Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-18708.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 18709. 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 20-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------- L_citrulline_3621 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.095 -1.9313 -0.1309 O 3.6894 -2.9991 -0.1627 O 3.8133 -0.9352 -0.1336 C 1.6391 -1.9021 -0.1075 N 1.1435 -2.6312 1.0712 C 1.0032 -0.4852 -0.1356 C -0.5478 -0.4194 -0.1568 C -1.047 1.0443 -0.1575 N -2.4358 1.1656 -0.1519 C -3.109 2.2739 -0.1456 O -4.327 2.2036 -0.1415 N -2.5796 3.4458 -0.1422 H 3.4747 -0.1225 -0.1239 H 1.2881 -2.4408 -0.992 H 1.5513 -3.5677 1.0637 H 1.4883 -2.1502 1.9047 H 1.3712 0.0356 -1.0253 H 1.3606 0.0694 0.7378 H -0.9242 -0.936 -1.0442 H -0.9542 -0.9298 0.7207 H -0.6496 1.547 0.73 H -0.6503 1.5478 -1.0446 H -2.93 0.3704 -0.1507 H -3.1154 4.2108 -0.1392 H -1.6481 3.5359 -0.1425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2225 estimate D2E/DX2 ! ! R2 R(1,3) 1.2281 estimate D2E/DX2 ! ! R3 R(1,4) 1.4564 estimate D2E/DX2 ! ! R4 R(3,13) 0.8805 estimate D2E/DX2 ! ! R5 R(4,5) 1.4719 estimate D2E/DX2 ! ! R6 R(4,6) 1.5533 estimate D2E/DX2 ! ! R7 R(4,14) 1.0935 estimate D2E/DX2 ! ! R8 R(5,15) 1.0215 estimate D2E/DX2 ! ! R9 R(5,16) 1.0222 estimate D2E/DX2 ! ! R10 R(6,7) 1.5525 estimate D2E/DX2 ! ! R11 R(6,17) 1.0946 estimate D2E/DX2 ! ! R12 R(6,18) 1.0946 estimate D2E/DX2 ! ! R13 R(7,8) 1.5465 estimate D2E/DX2 ! ! R14 R(7,19) 1.0936 estimate D2E/DX2 ! ! R15 R(7,20) 1.0935 estimate D2E/DX2 ! ! R16 R(8,9) 1.3941 estimate D2E/DX2 ! ! R17 R(8,21) 1.0947 estimate D2E/DX2 ! ! R18 R(8,22) 1.0945 estimate D2E/DX2 ! ! R19 R(9,10) 1.2968 estimate D2E/DX2 ! ! R20 R(9,23) 0.9363 estimate D2E/DX2 ! ! R21 R(10,11) 1.22 estimate D2E/DX2 ! ! R22 R(10,12) 1.2859 estimate D2E/DX2 ! ! R23 R(12,24) 0.934 estimate D2E/DX2 ! ! R24 R(12,25) 0.9358 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0885 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.264 estimate D2E/DX2 ! ! A3 A(3,1,4) 124.6441 estimate D2E/DX2 ! ! A4 A(1,3,13) 121.5819 estimate D2E/DX2 ! ! A5 A(1,4,5) 109.8481 estimate D2E/DX2 ! ! A6 A(1,4,6) 115.293 estimate D2E/DX2 ! ! A7 A(1,4,14) 107.338 estimate D2E/DX2 ! ! A8 A(5,4,6) 109.1769 estimate D2E/DX2 ! ! A9 A(5,4,14) 107.1957 estimate D2E/DX2 ! ! A10 A(6,4,14) 107.6581 estimate D2E/DX2 ! ! A11 A(4,5,15) 108.2906 estimate D2E/DX2 ! ! A12 A(4,5,16) 107.8361 estimate D2E/DX2 ! ! A13 A(15,5,16) 107.6213 estimate D2E/DX2 ! ! A14 A(4,6,7) 116.6081 estimate D2E/DX2 ! ! A15 A(4,6,17) 108.1236 estimate D2E/DX2 ! ! A16 A(4,6,18) 108.3048 estimate D2E/DX2 ! ! A17 A(7,6,17) 107.7334 estimate D2E/DX2 ! ! A18 A(7,6,18) 108.3977 estimate D2E/DX2 ! ! A19 A(17,6,18) 107.3198 estimate D2E/DX2 ! ! A20 A(6,7,8) 111.2597 estimate D2E/DX2 ! ! A21 A(6,7,19) 109.566 estimate D2E/DX2 ! ! A22 A(6,7,20) 109.9105 estimate D2E/DX2 ! ! A23 A(8,7,19) 109.6102 estimate D2E/DX2 ! ! A24 A(8,7,20) 108.7946 estimate D2E/DX2 ! ! A25 A(19,7,20) 107.6232 estimate D2E/DX2 ! ! A26 A(7,8,9) 113.8234 estimate D2E/DX2 ! ! A27 A(7,8,21) 108.4871 estimate D2E/DX2 ! ! A28 A(7,8,22) 108.5894 estimate D2E/DX2 ! ! A29 A(9,8,21) 108.5686 estimate D2E/DX2 ! ! A30 A(9,8,22) 108.924 estimate D2E/DX2 ! ! A31 A(21,8,22) 108.3182 estimate D2E/DX2 ! ! A32 A(8,9,10) 126.2674 estimate D2E/DX2 ! ! A33 A(8,9,23) 116.8685 estimate D2E/DX2 ! ! A34 A(10,9,23) 116.864 estimate D2E/DX2 ! ! A35 A(9,10,11) 117.9724 estimate D2E/DX2 ! ! A36 A(9,10,12) 124.4143 estimate D2E/DX2 ! ! A37 A(11,10,12) 117.6133 estimate D2E/DX2 ! ! A38 A(10,12,24) 120.6823 estimate D2E/DX2 ! ! A39 A(10,12,25) 119.8355 estimate D2E/DX2 ! ! A40 A(24,12,25) 119.4822 estimate D2E/DX2 ! ! D1 D(2,1,3,13) 179.1136 estimate D2E/DX2 ! ! D2 D(4,1,3,13) -0.2136 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 58.9331 estimate D2E/DX2 ! ! D4 D(2,1,4,6) -177.2295 estimate D2E/DX2 ! ! D5 D(2,1,4,14) -57.296 estimate D2E/DX2 ! ! D6 D(3,1,4,5) -121.7725 estimate D2E/DX2 ! ! D7 D(3,1,4,6) 2.0649 estimate D2E/DX2 ! ! D8 D(3,1,4,14) 121.9985 estimate D2E/DX2 ! ! D9 D(1,4,5,15) -54.0619 estimate D2E/DX2 ! ! D10 D(1,4,5,16) 62.1239 estimate D2E/DX2 ! ! D11 D(6,4,5,15) 178.6043 estimate D2E/DX2 ! ! D12 D(6,4,5,16) -65.2099 estimate D2E/DX2 ! ! D13 D(14,4,5,15) 62.2568 estimate D2E/DX2 ! ! D14 D(14,4,5,16) 178.4426 estimate D2E/DX2 ! ! D15 D(1,4,6,7) 178.1357 estimate D2E/DX2 ! ! D16 D(1,4,6,17) 56.6414 estimate D2E/DX2 ! ! D17 D(1,4,6,18) -59.3489 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -57.6745 estimate D2E/DX2 ! ! D19 D(5,4,6,17) -179.1688 estimate D2E/DX2 ! ! D20 D(5,4,6,18) 64.8409 estimate D2E/DX2 ! ! D21 D(14,4,6,7) 58.378 estimate D2E/DX2 ! ! D22 D(14,4,6,17) -63.1163 estimate D2E/DX2 ! ! D23 D(14,4,6,18) -179.1066 estimate D2E/DX2 ! ! D24 D(4,6,7,8) 178.9559 estimate D2E/DX2 ! ! D25 D(4,6,7,19) -59.6797 estimate D2E/DX2 ! ! D26 D(4,6,7,20) 58.3851 estimate D2E/DX2 ! ! D27 D(17,6,7,8) -59.3445 estimate D2E/DX2 ! ! D28 D(17,6,7,19) 62.0199 estimate D2E/DX2 ! ! D29 D(17,6,7,20) -179.9154 estimate D2E/DX2 ! ! D30 D(18,6,7,8) 56.4889 estimate D2E/DX2 ! ! D31 D(18,6,7,19) 177.8533 estimate D2E/DX2 ! ! D32 D(18,6,7,20) -64.082 estimate D2E/DX2 ! ! D33 D(6,7,8,9) -178.9075 estimate D2E/DX2 ! ! D34 D(6,7,8,21) -57.9322 estimate D2E/DX2 ! ! D35 D(6,7,8,22) 59.5897 estimate D2E/DX2 ! ! D36 D(19,7,8,9) 59.7539 estimate D2E/DX2 ! ! D37 D(19,7,8,21) -179.2708 estimate D2E/DX2 ! ! D38 D(19,7,8,22) -61.7489 estimate D2E/DX2 ! ! D39 D(20,7,8,9) -57.6817 estimate D2E/DX2 ! ! D40 D(20,7,8,21) 63.2936 estimate D2E/DX2 ! ! D41 D(20,7,8,22) -179.1845 estimate D2E/DX2 ! ! D42 D(7,8,9,10) 179.6936 estimate D2E/DX2 ! ! D43 D(7,8,9,23) -0.1643 estimate D2E/DX2 ! ! D44 D(21,8,9,10) 58.7639 estimate D2E/DX2 ! ! D45 D(21,8,9,23) -121.094 estimate D2E/DX2 ! ! D46 D(22,8,9,10) -58.9897 estimate D2E/DX2 ! ! D47 D(22,8,9,23) 121.1525 estimate D2E/DX2 ! ! D48 D(8,9,10,11) 179.989 estimate D2E/DX2 ! ! D49 D(8,9,10,12) -0.0742 estimate D2E/DX2 ! ! D50 D(23,9,10,11) -0.1531 estimate D2E/DX2 ! ! D51 D(23,9,10,12) 179.7837 estimate D2E/DX2 ! ! D52 D(9,10,12,24) 179.8905 estimate D2E/DX2 ! ! D53 D(9,10,12,25) -0.1256 estimate D2E/DX2 ! ! D54 D(11,10,12,24) -0.1724 estimate D2E/DX2 ! ! D55 D(11,10,12,25) 179.8115 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 129 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.222505 0.000000 3 O 1.228079 2.067820 0.000000 4 C 1.456381 2.325981 2.379648 0.000000 5 N 2.396509 2.852975 3.384640 1.471917 0.000000 6 C 2.543001 3.679144 2.845903 1.553307 2.466043 7 C 3.944173 4.960721 4.391558 2.642605 3.043113 8 C 5.100105 6.227567 5.248000 3.987343 4.451662 9 N 6.338847 7.406951 6.592795 5.100742 5.359389 10 C 7.494901 8.603666 7.629987 6.323360 6.604874 11 O 8.496093 9.556736 8.724483 7.242394 7.400831 12 N 7.817571 8.990969 7.749994 6.811657 7.229367 13 H 1.848237 2.884862 0.880469 2.556692 3.627166 14 H 2.065423 2.601092 3.062730 1.093498 2.077006 15 H 2.547132 2.529592 3.671543 2.038048 1.021464 16 H 2.602512 3.136816 3.322125 2.033038 1.022238 17 H 2.764079 3.915039 2.775146 2.160743 3.399850 18 H 2.786680 3.955996 2.790035 2.163078 2.729749 19 H 4.240131 5.130178 4.824220 2.895041 3.409399 20 H 4.257258 5.159982 4.843440 2.890759 2.723593 21 H 5.182832 6.347508 5.179247 4.223250 4.559493 22 H 5.192904 6.347050 5.188346 4.245152 5.015812 23 H 6.449716 7.427660 6.868550 5.103214 5.205386 24 H 8.734674 9.914056 8.630656 7.744277 8.149617 25 H 7.237915 8.437745 7.058166 6.354428 6.877443 6 7 8 9 10 6 C 0.000000 7 C 1.552540 0.000000 8 C 2.557962 1.546486 0.000000 9 N 3.814725 2.465115 1.394098 0.000000 10 C 4.952062 3.716683 2.400813 1.296752 0.000000 11 O 5.969984 4.600295 3.478884 2.157357 1.220034 12 N 5.318765 4.366714 2.848912 2.284750 1.285934 13 H 2.497999 4.033576 4.669938 6.049297 7.006305 14 H 2.153825 2.855546 4.277266 5.251602 6.502252 15 H 3.352692 3.975882 5.432590 6.307042 7.570013 16 H 2.677755 3.375078 4.570038 5.533778 6.701609 17 H 1.094634 2.154966 2.760117 4.066076 5.084885 18 H 1.094597 2.163614 2.747459 4.050416 5.061377 19 H 2.177991 1.093632 2.173225 2.738221 3.985510 20 H 2.182277 1.093469 2.162618 2.710585 3.956935 21 H 2.758777 2.159515 1.094664 2.028232 2.709928 22 H 2.773704 2.160688 1.094454 2.032486 2.716731 23 H 4.025213 2.509721 1.999969 0.936258 1.911905 24 H 6.246222 5.294491 3.782240 3.120138 1.936921 25 H 4.816501 4.105516 2.563126 2.497775 1.930514 11 12 13 14 15 11 O 0.000000 12 N 2.143938 0.000000 13 H 8.141104 7.027635 0.000000 14 H 7.336426 7.094598 3.302928 0.000000 15 H 8.325552 8.228470 4.120590 2.359042 0.000000 16 H 7.547200 7.214764 3.488921 2.918116 1.649411 17 H 6.160423 5.293217 2.293955 2.478018 4.168948 18 H 6.138141 5.263046 2.291020 3.049355 3.656648 19 H 4.717097 4.770128 4.567172 2.676083 4.182964 20 H 4.683734 4.746830 4.580419 3.200683 3.654271 21 H 3.835871 2.844481 4.530588 4.756313 5.578124 22 H 3.842367 2.852881 4.544581 4.434985 5.954856 23 H 2.304846 3.095309 6.423694 5.138385 6.088140 24 H 2.344532 0.933978 7.887150 8.022585 9.150416 25 H 2.991911 0.935847 6.295023 6.712962 7.883667 16 17 18 19 20 16 H 0.000000 17 H 3.657367 0.000000 18 H 2.510894 1.763456 0.000000 19 H 3.998806 2.492634 3.067029 0.000000 20 H 2.976078 3.063984 2.521308 1.765166 0.000000 21 H 4.429427 3.073929 2.494848 3.064063 2.495477 22 H 5.191068 2.524596 3.066975 2.498857 3.057309 23 H 5.486298 4.401970 4.391956 2.555045 2.520643 24 H 8.113809 6.192499 6.160755 5.666563 5.642338 25 H 6.808801 4.706125 4.673738 4.618981 4.600988 21 22 23 24 25 21 H 0.000000 22 H 1.774600 0.000000 23 H 2.712977 2.717050 0.000000 24 H 3.732494 3.740058 3.844890 0.000000 25 H 2.390394 2.400402 3.415220 1.615076 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.549348 0.371481 -0.127293 2 8 0 4.662240 -0.103811 -0.300748 3 8 0 3.530978 1.569482 0.142215 4 6 0 2.365022 -0.465961 -0.258090 5 7 0 2.436700 -1.585314 0.695036 6 6 0 1.008817 0.270016 -0.079732 7 6 0 -0.274905 -0.584916 -0.257299 8 6 0 -1.548612 0.261720 -0.028182 9 7 0 -2.734595 -0.460671 -0.151094 10 6 0 -3.935585 0.005517 -0.003248 11 8 0 -4.870314 -0.765418 -0.146166 12 7 0 -4.210165 1.228113 0.285700 13 1 0 2.774799 2.001261 0.272544 14 1 0 2.379370 -0.895955 -1.263395 15 1 0 3.322306 -2.073333 0.550366 16 1 0 2.450332 -1.192611 1.638735 17 1 0 0.967455 1.088350 -0.805570 18 1 0 0.989793 0.718602 0.918542 19 1 0 -0.294197 -1.011978 -1.263916 20 1 0 -0.270896 -1.415007 0.454466 21 1 0 -1.504182 0.690270 0.978129 22 1 0 -1.556560 1.082864 -0.751707 23 1 0 -2.656419 -1.370311 -0.358509 24 1 0 -5.096224 1.508425 0.378654 25 1 0 -3.516903 1.845371 0.404826 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0634254 0.2640207 0.2483738 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 711.5245432181 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) 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) 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) = -626.330211686 A.U. after 15 cycles Convg = 0.5361D-08 -V/T = 2.0063 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21432 -19.11188 -19.05667 -14.34113 -14.33841 Alpha occ. eigenvalues -- -14.33450 -10.31213 -10.28077 -10.24194 -10.23682 Alpha occ. eigenvalues -- -10.22327 -10.21401 -1.17519 -1.04927 -1.01372 Alpha occ. eigenvalues -- -0.94007 -0.91998 -0.90992 -0.80933 -0.74884 Alpha occ. eigenvalues -- -0.70737 -0.67907 -0.64929 -0.62031 -0.58012 Alpha occ. eigenvalues -- -0.55307 -0.53323 -0.52538 -0.50435 -0.49433 Alpha occ. eigenvalues -- -0.48294 -0.45771 -0.45401 -0.42446 -0.40495 Alpha occ. eigenvalues -- -0.40187 -0.39362 -0.38387 -0.36976 -0.36775 Alpha occ. eigenvalues -- -0.36101 -0.30939 -0.26997 -0.26748 -0.25279 Alpha occ. eigenvalues -- -0.22848 -0.22390 Alpha virt. eigenvalues -- 0.00591 0.04662 0.06999 0.08614 0.08868 Alpha virt. eigenvalues -- 0.09756 0.10482 0.11336 0.13323 0.14370 Alpha virt. eigenvalues -- 0.15035 0.16034 0.16914 0.17484 0.18808 Alpha virt. eigenvalues -- 0.19178 0.20468 0.23160 0.23994 0.26734 Alpha virt. eigenvalues -- 0.29897 0.33287 0.34193 0.38847 0.40302 Alpha virt. eigenvalues -- 0.45836 0.51526 0.52457 0.53384 0.54711 Alpha virt. eigenvalues -- 0.54987 0.55975 0.57643 0.58292 0.60164 Alpha virt. eigenvalues -- 0.60919 0.64329 0.64700 0.66988 0.68197 Alpha virt. eigenvalues -- 0.69018 0.71295 0.71378 0.72012 0.73020 Alpha virt. eigenvalues -- 0.75021 0.78223 0.79536 0.80980 0.82087 Alpha virt. eigenvalues -- 0.84215 0.85595 0.86879 0.87847 0.88075 Alpha virt. eigenvalues -- 0.88964 0.89488 0.90381 0.92170 0.92593 Alpha virt. eigenvalues -- 0.93799 0.94783 0.95298 0.97213 0.97923 Alpha virt. eigenvalues -- 1.00489 1.02562 1.03658 1.05218 1.06233 Alpha virt. eigenvalues -- 1.07595 1.10438 1.11845 1.12632 1.14815 Alpha virt. eigenvalues -- 1.20249 1.24050 1.28608 1.31140 1.36066 Alpha virt. eigenvalues -- 1.36901 1.39325 1.43757 1.44951 1.45409 Alpha virt. eigenvalues -- 1.48442 1.51535 1.54187 1.59372 1.62668 Alpha virt. eigenvalues -- 1.63407 1.64910 1.65715 1.70060 1.71565 Alpha virt. eigenvalues -- 1.74962 1.79263 1.80637 1.82032 1.84357 Alpha virt. eigenvalues -- 1.86757 1.88238 1.89050 1.89760 1.91103 Alpha virt. eigenvalues -- 1.92992 1.94010 1.98144 1.98698 2.00438 Alpha virt. eigenvalues -- 2.04339 2.05539 2.06205 2.09362 2.12241 Alpha virt. eigenvalues -- 2.14405 2.17368 2.18628 2.20695 2.23274 Alpha virt. eigenvalues -- 2.27356 2.34415 2.34673 2.37293 2.39887 Alpha virt. eigenvalues -- 2.42199 2.42688 2.44995 2.54183 2.59169 Alpha virt. eigenvalues -- 2.60588 2.64732 2.65865 2.67052 2.67250 Alpha virt. eigenvalues -- 2.68575 2.69997 2.72912 2.75814 2.79329 Alpha virt. eigenvalues -- 2.85898 2.94359 2.99119 3.04763 3.22264 Alpha virt. eigenvalues -- 3.25417 3.32315 3.79134 3.89211 3.95182 Alpha virt. eigenvalues -- 4.05616 4.12125 4.17763 4.25785 4.31409 Alpha virt. eigenvalues -- 4.35977 4.43461 4.52399 4.66606 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.534399 2 O -0.490410 3 O -0.464755 4 C -0.074493 5 N -0.697739 6 C -0.312172 7 C -0.294053 8 C -0.113385 9 N -0.556326 10 C 0.672792 11 O -0.574119 12 N -0.715120 13 H 0.412631 14 H 0.181108 15 H 0.326573 16 H 0.293723 17 H 0.138972 18 H 0.128391 19 H 0.154506 20 H 0.180356 21 H 0.134182 22 H 0.134105 23 H 0.334514 24 H 0.347964 25 H 0.318358 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.534399 2 O -0.490410 3 O -0.052124 4 C 0.106615 5 N -0.077444 6 C -0.044809 7 C 0.040809 8 C 0.154902 9 N -0.221812 10 C 0.672792 11 O -0.574119 12 N -0.048798 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4069.3069 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4126 Y= 4.2380 Z= 1.2606 Tot= 4.4408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.149243460 RMS 0.027483369 Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00740 0.01343 Eigenvalues --- 0.01770 0.01954 0.02285 0.03058 0.03109 Eigenvalues --- 0.03129 0.03201 0.03201 0.03591 0.03966 Eigenvalues --- 0.04275 0.04312 0.04659 0.04686 0.04794 Eigenvalues --- 0.05203 0.05594 0.06896 0.08005 0.08886 Eigenvalues --- 0.09841 0.11974 0.12609 0.13066 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17777 0.18919 0.21915 0.22000 0.22029 Eigenvalues --- 0.22043 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.27372 0.27436 0.27952 0.34279 0.34283 Eigenvalues --- 0.34287 0.34303 0.34396 0.34411 0.34415 Eigenvalues --- 0.35512 0.37421 0.43983 0.44105 0.46613 Eigenvalues --- 0.60910 0.61010 0.61469 0.68103 0.71256 Eigenvalues --- 0.76807 0.91892 0.94282 0.953681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=6.429D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.683D-01. Angle between NR and scaled steps= 31.85 degrees. Angle between quadratic step and forces= 13.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03837765 RMS(Int)= 0.00055526 Iteration 2 RMS(Cart)= 0.00146552 RMS(Int)= 0.00002683 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00002680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31020 0.01095 0.00000 0.00835 0.00835 2.31855 R2 2.32073 0.14924 0.00000 0.11594 0.11594 2.43667 R3 2.75216 0.04866 0.00000 0.06553 0.06553 2.81770 R4 1.66384 0.11886 0.00000 0.10459 0.10459 1.76843 R5 2.78152 0.00404 0.00000 0.00558 0.00558 2.78710 R6 2.93533 -0.00629 0.00000 -0.00979 -0.00979 2.92553 R7 2.06641 0.00220 0.00000 0.00309 0.00309 2.06950 R8 1.93029 -0.00219 0.00000 -0.00270 -0.00270 1.92758 R9 1.93175 -0.00141 0.00000 -0.00175 -0.00175 1.93000 R10 2.93388 -0.01156 0.00000 -0.01798 -0.01798 2.91589 R11 2.06856 0.00382 0.00000 0.00538 0.00538 2.07394 R12 2.06849 0.00492 0.00000 0.00692 0.00692 2.07541 R13 2.92243 -0.00772 0.00000 -0.01191 -0.01191 2.91052 R14 2.06667 0.00267 0.00000 0.00374 0.00374 2.07041 R15 2.06636 0.00108 0.00000 0.00152 0.00152 2.06788 R16 2.63446 0.05128 0.00000 0.06145 0.06145 2.69591 R17 2.06862 0.00671 0.00000 0.00944 0.00944 2.07805 R18 2.06822 0.00696 0.00000 0.00978 0.00978 2.07800 R19 2.45051 0.08694 0.00000 0.08285 0.08285 2.53336 R20 1.76927 0.08212 0.00000 0.08401 0.08401 1.85328 R21 2.30553 0.05009 0.00000 0.03789 0.03789 2.34342 R22 2.43006 0.10347 0.00000 0.09573 0.09573 2.52579 R23 1.76496 0.08296 0.00000 0.08440 0.08440 1.84936 R24 1.76850 0.08566 0.00000 0.08755 0.08755 1.85605 A1 2.00867 0.03533 0.00000 0.05714 0.05714 2.06581 A2 2.09900 -0.00915 0.00000 -0.01479 -0.01480 2.08420 A3 2.17545 -0.02616 0.00000 -0.04229 -0.04230 2.13315 A4 2.12201 -0.01667 0.00000 -0.03156 -0.03156 2.09044 A5 1.91721 0.00405 0.00000 0.00774 0.00775 1.92496 A6 2.01224 -0.00286 0.00000 -0.00496 -0.00497 2.00728 A7 1.87340 -0.00132 0.00000 -0.00314 -0.00314 1.87026 A8 1.90550 0.00005 0.00000 0.00052 0.00052 1.90602 A9 1.87092 -0.00182 0.00000 -0.00365 -0.00364 1.86727 A10 1.87899 0.00183 0.00000 0.00328 0.00327 1.88226 A11 1.89003 -0.00154 0.00000 -0.00315 -0.00315 1.88688 A12 1.88209 0.00556 0.00000 0.01029 0.01029 1.89239 A13 1.87835 -0.00327 0.00000 -0.00673 -0.00672 1.87163 A14 2.03520 -0.01197 0.00000 -0.02044 -0.02042 2.01477 A15 1.88711 0.00366 0.00000 0.00627 0.00628 1.89339 A16 1.89028 0.00422 0.00000 0.00725 0.00725 1.89752 A17 1.88030 0.00390 0.00000 0.00665 0.00666 1.88697 A18 1.89190 0.00301 0.00000 0.00473 0.00474 1.89663 A19 1.87308 -0.00233 0.00000 -0.00359 -0.00364 1.86944 A20 1.94185 0.00069 0.00000 0.00127 0.00127 1.94311 A21 1.91229 0.00014 0.00000 0.00020 0.00020 1.91248 A22 1.91830 -0.00158 0.00000 -0.00319 -0.00319 1.91511 A23 1.91306 -0.00072 0.00000 -0.00135 -0.00134 1.91171 A24 1.89882 0.00171 0.00000 0.00377 0.00378 1.90260 A25 1.87838 -0.00027 0.00000 -0.00076 -0.00076 1.87762 A26 1.98659 -0.01291 0.00000 -0.02167 -0.02162 1.96497 A27 1.89346 0.00044 0.00000 -0.00077 -0.00069 1.89277 A28 1.89524 0.00148 0.00000 0.00129 0.00136 1.89660 A29 1.89488 0.00805 0.00000 0.01546 0.01539 1.91027 A30 1.90108 0.00709 0.00000 0.01349 0.01344 1.91452 A31 1.89051 -0.00397 0.00000 -0.00758 -0.00769 1.88282 A32 2.20378 0.00312 0.00000 0.00530 0.00530 2.20908 A33 2.03974 0.00755 0.00000 0.01460 0.01460 2.05434 A34 2.03966 -0.01067 0.00000 -0.01990 -0.01990 2.01976 A35 2.05901 0.01730 0.00000 0.02797 0.02797 2.08698 A36 2.17144 -0.04235 0.00000 -0.06849 -0.06849 2.10294 A37 2.05274 0.02506 0.00000 0.04052 0.04052 2.09326 A38 2.10630 -0.01249 0.00000 -0.02364 -0.02364 2.08266 A39 2.09152 0.01439 0.00000 0.02724 0.02724 2.11876 A40 2.08536 -0.00190 0.00000 -0.00360 -0.00360 2.08176 D1 3.12612 0.00087 0.00000 0.00236 0.00242 3.12855 D2 -0.00373 -0.00107 0.00000 -0.00284 -0.00291 -0.00664 D3 1.02858 -0.00227 0.00000 -0.00590 -0.00588 1.02270 D4 -3.09324 -0.00107 0.00000 -0.00266 -0.00264 -3.09588 D5 -1.00000 -0.00151 0.00000 -0.00390 -0.00387 -1.00387 D6 -2.12533 0.00004 0.00000 -0.00002 -0.00004 -2.12537 D7 0.03604 0.00124 0.00000 0.00323 0.00320 0.03924 D8 2.12927 0.00080 0.00000 0.00199 0.00197 2.13125 D9 -0.94356 0.00087 0.00000 0.00276 0.00277 -0.94079 D10 1.08427 -0.00085 0.00000 -0.00137 -0.00137 1.08290 D11 3.11723 0.00161 0.00000 0.00322 0.00321 3.12045 D12 -1.13813 -0.00011 0.00000 -0.00091 -0.00092 -1.13905 D13 1.08659 0.00041 0.00000 0.00106 0.00106 1.08765 D14 3.11441 -0.00130 0.00000 -0.00307 -0.00307 3.11134 D15 3.10905 -0.00172 0.00000 -0.00375 -0.00375 3.10531 D16 0.98858 -0.00145 0.00000 -0.00331 -0.00330 0.98528 D17 -1.03583 -0.00285 0.00000 -0.00620 -0.00621 -1.04204 D18 -1.00661 0.00160 0.00000 0.00330 0.00330 -1.00331 D19 -3.12709 0.00186 0.00000 0.00374 0.00375 -3.12333 D20 1.13169 0.00046 0.00000 0.00086 0.00084 1.13253 D21 1.01889 0.00047 0.00000 0.00104 0.00105 1.01993 D22 -1.10159 0.00073 0.00000 0.00148 0.00150 -1.10009 D23 -3.12600 -0.00067 0.00000 -0.00140 -0.00142 -3.12742 D24 3.12337 0.00054 0.00000 0.00110 0.00110 3.12447 D25 -1.04161 0.00019 0.00000 0.00037 0.00037 -1.04123 D26 1.01901 -0.00100 0.00000 -0.00234 -0.00233 1.01668 D27 -1.03576 0.00019 0.00000 0.00054 0.00053 -1.03523 D28 1.08245 -0.00016 0.00000 -0.00019 -0.00020 1.08225 D29 -3.14012 -0.00135 0.00000 -0.00290 -0.00291 3.14016 D30 0.98592 0.00105 0.00000 0.00224 0.00225 0.98816 D31 3.10413 0.00070 0.00000 0.00151 0.00152 3.10564 D32 -1.11844 -0.00049 0.00000 -0.00119 -0.00119 -1.11963 D33 -3.12253 -0.00001 0.00000 -0.00015 -0.00015 -3.12268 D34 -1.01111 0.00210 0.00000 0.00481 0.00483 -1.00628 D35 1.04004 -0.00157 0.00000 -0.00393 -0.00395 1.03608 D36 1.04290 -0.00016 0.00000 -0.00032 -0.00032 1.04258 D37 -3.12887 0.00195 0.00000 0.00464 0.00466 -3.12420 D38 -1.07772 -0.00172 0.00000 -0.00410 -0.00412 -1.08184 D39 -1.00674 -0.00041 0.00000 -0.00082 -0.00082 -1.00756 D40 1.10468 0.00170 0.00000 0.00414 0.00416 1.10885 D41 -3.12736 -0.00197 0.00000 -0.00461 -0.00462 -3.13198 D42 3.13625 -0.00016 0.00000 -0.00028 -0.00028 3.13596 D43 -0.00287 -0.00014 0.00000 -0.00024 -0.00025 -0.00312 D44 1.02562 0.00200 0.00000 0.00385 0.00395 1.02957 D45 -2.11349 0.00201 0.00000 0.00388 0.00398 -2.10951 D46 -1.02956 -0.00176 0.00000 -0.00335 -0.00344 -1.03300 D47 2.11451 -0.00175 0.00000 -0.00332 -0.00341 2.11110 D48 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D49 -0.00129 0.00007 0.00000 0.00019 0.00019 -0.00111 D50 -0.00267 0.00001 0.00000 0.00001 0.00001 -0.00266 D51 3.13782 0.00008 0.00000 0.00020 0.00020 3.13802 D52 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D53 -0.00219 0.00002 0.00000 0.00005 0.00005 -0.00214 D54 -0.00301 0.00007 0.00000 0.00018 0.00018 -0.00283 D55 3.13830 0.00009 0.00000 0.00024 0.00024 3.13854 Item Value Threshold Converged? Maximum Force 0.149243 0.002500 NO RMS Force 0.027483 0.001667 NO Maximum Displacement 0.152257 0.010000 NO RMS Displacement 0.038426 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.226924 0.000000 3 O 1.289432 2.161262 0.000000 4 C 1.491060 2.350667 2.436412 0.000000 5 N 2.433894 2.881311 3.453873 1.474869 0.000000 6 C 2.563527 3.695746 2.850589 1.548124 2.464596 7 C 3.950141 4.956780 4.388225 2.613379 3.010667 8 C 5.109022 6.229383 5.232018 3.960674 4.418050 9 N 6.360879 7.414100 6.603376 5.078732 5.317804 10 C 7.570494 8.665688 7.688561 6.352655 6.611049 11 O 8.591348 9.634980 8.806998 7.292025 7.425291 12 N 7.851621 9.019863 7.748116 6.808040 7.213735 13 H 1.933077 3.006777 0.935815 2.588415 3.668773 14 H 2.094285 2.622327 3.123563 1.095134 2.078055 15 H 2.574860 2.552222 3.751275 2.037400 1.020033 16 H 2.642449 3.167166 3.390788 2.042188 1.021312 17 H 2.781639 3.934613 2.762952 2.162968 3.404778 18 H 2.809896 3.978984 2.782791 2.166617 2.735734 19 H 4.240896 5.118178 4.825566 2.862388 3.374099 20 H 4.256195 5.144839 4.842727 2.853570 2.674086 21 H 5.194441 6.355215 5.156675 4.202731 4.533206 22 H 5.204384 6.355365 5.166262 4.226260 4.993525 23 H 6.474843 7.428568 6.898792 5.081650 5.154427 24 H 8.810033 9.985549 8.664270 7.784547 8.178604 25 H 7.236271 8.434939 7.010961 6.322409 6.840256 6 7 8 9 10 6 C 0.000000 7 C 1.543024 0.000000 8 C 2.546006 1.540183 0.000000 9 N 3.821772 2.468822 1.426616 0.000000 10 C 5.008046 3.765416 2.472138 1.340596 0.000000 11 O 6.050206 4.679278 3.578021 2.230709 1.240084 12 N 5.328529 4.379643 2.868777 2.324213 1.336590 13 H 2.448944 3.969346 4.583955 5.993559 6.995818 14 H 2.152934 2.827090 4.247882 5.218737 6.518285 15 H 3.347694 3.940748 5.396278 6.258562 7.568860 16 H 2.685667 3.353738 4.549677 5.509393 6.725372 17 H 1.097480 2.153708 2.755844 4.086946 5.154009 18 H 1.098261 2.161485 2.743083 4.070859 5.130070 19 H 2.171227 1.095613 2.168163 2.730253 4.020468 20 H 2.172158 1.094275 2.160469 2.706640 3.995995 21 H 2.747657 2.157152 1.099658 2.071056 2.792882 22 H 2.764873 2.159980 1.099630 2.074064 2.797857 23 H 4.050142 2.535294 2.073156 0.980715 1.974912 24 H 6.298388 5.353727 3.847232 3.203818 2.006385 25 H 4.792447 4.094192 2.559201 2.548232 2.029514 11 12 13 14 15 11 O 0.000000 12 N 2.231257 0.000000 13 H 8.154578 6.952748 0.000000 14 H 7.371983 7.084711 3.338575 0.000000 15 H 8.339862 8.209726 4.184329 2.356589 0.000000 16 H 7.588055 7.213414 3.537141 2.923853 1.643452 17 H 6.253072 5.309153 2.226817 2.483190 4.170564 18 H 6.230097 5.278860 2.227075 3.055757 3.659461 19 H 4.783356 4.781253 4.513126 2.637588 4.141828 20 H 4.754478 4.762117 4.523751 3.165673 3.603029 21 H 3.943872 2.867010 4.436867 4.735655 5.550286 22 H 3.948524 2.873507 4.452342 4.412984 5.929710 23 H 2.386299 3.180817 6.395455 5.099601 6.023546 24 H 2.444807 0.978639 7.846251 8.057307 9.176496 25 H 3.121879 0.982178 6.174558 6.678811 7.844523 16 17 18 19 20 16 H 0.000000 17 H 3.672074 0.000000 18 H 2.526486 1.766329 0.000000 19 H 3.975596 2.492304 3.067599 0.000000 20 H 2.935126 3.062146 2.516840 1.766921 0.000000 21 H 4.414212 3.068163 2.486063 3.064459 2.496964 22 H 5.182805 2.518764 3.064353 2.498323 3.060625 23 H 5.456327 4.445121 4.434613 2.556910 2.526473 24 H 8.155245 6.247909 6.215929 5.724702 5.704827 25 H 6.784555 4.683959 4.651855 4.611242 4.597174 21 22 23 24 25 21 H 0.000000 22 H 1.777878 0.000000 23 H 2.794589 2.797719 0.000000 24 H 3.795485 3.801101 3.972151 0.000000 25 H 2.380898 2.389213 3.513668 1.691891 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.585008 0.357374 -0.135239 2 8 0 4.684376 -0.158344 -0.310639 3 8 0 3.535820 1.616046 0.140372 4 6 0 2.356399 -0.479137 -0.253681 5 7 0 2.404966 -1.598070 0.705939 6 6 0 1.023140 0.287228 -0.075368 7 6 0 -0.255742 -0.559177 -0.245608 8 6 0 -1.522370 0.288899 -0.025183 9 7 0 -2.721314 -0.473766 -0.152100 10 6 0 -3.975017 -0.020577 -0.010513 11 8 0 -4.927737 -0.802025 -0.150050 12 7 0 -4.203029 1.263938 0.280183 13 1 0 2.707169 2.031863 0.267591 14 1 0 2.359728 -0.917827 -1.257104 15 1 0 3.279358 -2.102798 0.560486 16 1 0 2.432068 -1.211868 1.651027 17 1 0 0.991197 1.104717 -0.806910 18 1 0 1.010936 0.745866 0.922469 19 1 0 -0.276737 -0.994545 -1.250786 20 1 0 -0.250359 -1.385075 0.472235 21 1 0 -1.474406 0.731101 0.980502 22 1 0 -1.527035 1.110946 -0.755527 23 1 0 -2.634735 -1.427830 -0.362024 24 1 0 -5.125098 1.576868 0.378152 25 1 0 -3.464624 1.900799 0.397825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9438906 0.2621692 0.2459860 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.9695981973 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.388398819 A.U. after 13 cycles Convg = 0.8337D-08 -V/T = 2.0082 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.056119286 RMS 0.010108942 Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.63D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00740 0.01343 Eigenvalues --- 0.01770 0.01989 0.02274 0.03058 0.03129 Eigenvalues --- 0.03201 0.03201 0.03202 0.03582 0.03966 Eigenvalues --- 0.04266 0.04414 0.04637 0.04701 0.04792 Eigenvalues --- 0.05213 0.05637 0.06878 0.08018 0.08702 Eigenvalues --- 0.09664 0.11984 0.12482 0.12952 0.15781 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16064 Eigenvalues --- 0.17802 0.18954 0.21904 0.21973 0.21997 Eigenvalues --- 0.22001 0.24749 0.25000 0.25000 0.26185 Eigenvalues --- 0.27369 0.27458 0.27956 0.34280 0.34285 Eigenvalues --- 0.34288 0.34320 0.34396 0.34412 0.34415 Eigenvalues --- 0.35518 0.37187 0.43983 0.44106 0.46792 Eigenvalues --- 0.60895 0.61296 0.62891 0.67187 0.70593 Eigenvalues --- 0.76281 0.87261 0.94643 1.007891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.56173 -0.56173 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.07406287 RMS(Int)= 0.00244049 Iteration 2 RMS(Cart)= 0.00454723 RMS(Int)= 0.00020345 Iteration 3 RMS(Cart)= 0.00001654 RMS(Int)= 0.00020303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020303 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31855 -0.01439 0.00448 -0.02857 -0.02410 2.29445 R2 2.43667 0.05612 0.06217 0.00962 0.07179 2.50846 R3 2.81770 0.02647 0.03514 0.03894 0.07408 2.89178 R4 1.76843 0.03635 0.05608 -0.00732 0.04876 1.81720 R5 2.78710 0.00032 0.00299 -0.00446 -0.00147 2.78563 R6 2.92553 -0.00408 -0.00525 -0.01038 -0.01563 2.90990 R7 2.06950 0.00095 0.00166 0.00084 0.00250 2.07200 R8 1.92758 -0.00080 -0.00145 -0.00017 -0.00162 1.92596 R9 1.93000 -0.00062 -0.00094 -0.00045 -0.00139 1.92861 R10 2.91589 -0.00619 -0.00964 -0.01195 -0.02159 2.89431 R11 2.07394 0.00198 0.00288 0.00288 0.00577 2.07970 R12 2.07541 0.00262 0.00371 0.00403 0.00774 2.08315 R13 2.91052 -0.00440 -0.00639 -0.00927 -0.01565 2.89487 R14 2.07041 0.00145 0.00201 0.00232 0.00433 2.07474 R15 2.06788 0.00039 0.00082 0.00006 0.00088 2.06876 R16 2.69591 0.02028 0.03295 0.00886 0.04181 2.73772 R17 2.07805 0.00245 0.00506 0.00064 0.00570 2.08375 R18 2.07800 0.00257 0.00524 0.00077 0.00601 2.08401 R19 2.53336 0.03168 0.04443 0.00495 0.04938 2.58273 R20 1.85328 0.02744 0.04505 -0.00103 0.04402 1.89730 R21 2.34342 -0.00237 0.02032 -0.03001 -0.00970 2.33372 R22 2.52579 0.03549 0.05133 0.00106 0.05239 2.57818 R23 1.84936 0.02722 0.04526 -0.00224 0.04301 1.89237 R24 1.85605 0.02628 0.04695 -0.00679 0.04016 1.89621 A1 2.06581 0.00833 0.03064 -0.02316 0.00638 2.07220 A2 2.08420 0.00286 -0.00794 0.03612 0.02705 2.11125 A3 2.13315 -0.01118 -0.02268 -0.01250 -0.03629 2.09686 A4 2.09044 -0.01971 -0.01692 -0.12928 -0.14620 1.94424 A5 1.92496 0.00144 0.00416 0.00810 0.01191 1.93687 A6 2.00728 -0.00053 -0.00266 0.01149 0.00849 2.01577 A7 1.87026 -0.00164 -0.00168 -0.03241 -0.03403 1.83623 A8 1.90602 0.00062 0.00028 0.01681 0.01680 1.92282 A9 1.86727 -0.00104 -0.00195 -0.01104 -0.01299 1.85428 A10 1.88226 0.00103 0.00175 0.00416 0.00600 1.88826 A11 1.88688 -0.00044 -0.00169 -0.00367 -0.00534 1.88154 A12 1.89239 0.00334 0.00552 0.00838 0.01392 1.90631 A13 1.87163 -0.00245 -0.00360 -0.02245 -0.02601 1.84562 A14 2.01477 -0.00790 -0.01095 -0.02741 -0.03834 1.97643 A15 1.89339 0.00231 0.00337 0.00745 0.01088 1.90427 A16 1.89752 0.00270 0.00389 0.00610 0.00984 1.90736 A17 1.88697 0.00266 0.00357 0.01034 0.01397 1.90094 A18 1.89663 0.00199 0.00254 0.00241 0.00488 1.90151 A19 1.86944 -0.00144 -0.00195 0.00306 0.00094 1.87038 A20 1.94311 0.00174 0.00068 0.01323 0.01386 1.95698 A21 1.91248 -0.00028 0.00011 -0.00507 -0.00498 1.90750 A22 1.91511 -0.00153 -0.00171 -0.00710 -0.00903 1.90608 A23 1.91171 -0.00089 -0.00072 -0.00549 -0.00615 1.90556 A24 1.90260 0.00104 0.00203 0.01394 0.01597 1.91857 A25 1.87762 -0.00014 -0.00041 -0.01023 -0.01068 1.86694 A26 1.96497 -0.00805 -0.01160 -0.02328 -0.03473 1.93024 A27 1.89277 0.00113 -0.00037 0.00596 0.00578 1.89855 A28 1.89660 0.00181 0.00073 0.00897 0.00984 1.90644 A29 1.91027 0.00418 0.00825 0.01176 0.01994 1.93022 A30 1.91452 0.00354 0.00721 0.00755 0.01471 1.92923 A31 1.88282 -0.00249 -0.00412 -0.01070 -0.01502 1.86780 A32 2.20908 0.00238 0.00284 0.00877 0.01161 2.22070 A33 2.05434 0.00476 0.00783 0.02133 0.02916 2.08350 A34 2.01976 -0.00714 -0.01067 -0.03010 -0.04077 1.97899 A35 2.08698 0.01063 0.01500 0.02766 0.04266 2.12964 A36 2.10294 -0.02233 -0.03673 -0.04567 -0.08240 2.02054 A37 2.09326 0.01170 0.02173 0.01801 0.03974 2.13300 A38 2.08266 -0.00788 -0.01268 -0.03270 -0.04538 2.03728 A39 2.11876 0.00848 0.01461 0.03212 0.04672 2.16549 A40 2.08176 -0.00060 -0.00193 0.00059 -0.00134 2.08042 D1 3.12855 0.00084 0.00130 0.03941 0.04033 -3.11431 D2 -0.00664 -0.00107 -0.00156 -0.04551 -0.04669 -0.05333 D3 1.02270 -0.00241 -0.00315 -0.09476 -0.09803 0.92466 D4 -3.09588 -0.00081 -0.00142 -0.05691 -0.05842 3.12889 D5 -1.00387 -0.00101 -0.00207 -0.06765 -0.06981 -1.07368 D6 -2.12537 -0.00046 -0.00002 -0.00918 -0.00912 -2.13449 D7 0.03924 0.00113 0.00171 0.02867 0.03050 0.06973 D8 2.13125 0.00093 0.00106 0.01793 0.01910 2.15035 D9 -0.94079 0.00156 0.00149 0.03379 0.03537 -0.90541 D10 1.08290 0.00020 -0.00073 0.00981 0.00915 1.09205 D11 3.12045 0.00076 0.00172 0.00091 0.00252 3.12297 D12 -1.13905 -0.00060 -0.00050 -0.02307 -0.02370 -1.16275 D13 1.08765 -0.00021 0.00057 -0.00667 -0.00605 1.08160 D14 3.11134 -0.00157 -0.00165 -0.03065 -0.03227 3.07907 D15 3.10531 -0.00121 -0.00201 -0.10682 -0.10889 2.99641 D16 0.98528 -0.00104 -0.00177 -0.10723 -0.10903 0.87626 D17 -1.04204 -0.00205 -0.00333 -0.11818 -0.12161 -1.16366 D18 -1.00331 0.00081 0.00177 -0.07392 -0.07211 -1.07542 D19 -3.12333 0.00098 0.00201 -0.07433 -0.07225 3.08761 D20 1.13253 -0.00003 0.00045 -0.08528 -0.08484 1.04769 D21 1.01993 0.00047 0.00056 -0.07585 -0.07525 0.94468 D22 -1.10009 0.00064 0.00080 -0.07626 -0.07538 -1.17547 D23 -3.12742 -0.00037 -0.00076 -0.08721 -0.08797 3.06780 D24 3.12447 0.00045 0.00059 -0.00715 -0.00652 3.11795 D25 -1.04123 0.00028 0.00020 -0.00882 -0.00859 -1.04983 D26 1.01668 -0.00096 -0.00125 -0.02849 -0.02962 0.98705 D27 -1.03523 0.00013 0.00028 -0.00819 -0.00798 -1.04320 D28 1.08225 -0.00004 -0.00011 -0.00986 -0.01004 1.07220 D29 3.14016 -0.00128 -0.00156 -0.02953 -0.03108 3.10909 D30 0.98816 0.00090 0.00120 0.00223 0.00340 0.99156 D31 3.10564 0.00074 0.00081 0.00056 0.00133 3.10697 D32 -1.11963 -0.00050 -0.00064 -0.01911 -0.01970 -1.13934 D33 -3.12268 -0.00005 -0.00008 -0.01264 -0.01281 -3.13549 D34 -1.00628 0.00082 0.00259 -0.00868 -0.00613 -1.01240 D35 1.03608 -0.00053 -0.00212 -0.01322 -0.01541 1.02067 D36 1.04258 -0.00024 -0.00017 -0.01120 -0.01141 1.03117 D37 -3.12420 0.00063 0.00250 -0.00725 -0.00473 -3.12893 D38 -1.08184 -0.00072 -0.00221 -0.01179 -0.01401 -1.09586 D39 -1.00756 -0.00015 -0.00044 -0.00379 -0.00417 -1.01173 D40 1.10885 0.00071 0.00223 0.00017 0.00251 1.11135 D41 -3.13198 -0.00064 -0.00248 -0.00437 -0.00678 -3.13876 D42 3.13596 -0.00010 -0.00015 0.00110 0.00090 3.13687 D43 -0.00312 -0.00008 -0.00014 0.00204 0.00187 -0.00125 D44 1.02957 0.00086 0.00212 0.00070 0.00299 1.03256 D45 -2.10951 0.00089 0.00213 0.00164 0.00396 -2.10556 D46 -1.03300 -0.00070 -0.00184 0.00224 0.00025 -1.03275 D47 2.11110 -0.00067 -0.00183 0.00318 0.00122 2.11232 D48 3.14140 -0.00000 -0.00000 0.00021 0.00020 -3.14158 D49 -0.00111 0.00006 0.00010 0.00167 0.00176 0.00066 D50 -0.00266 -0.00001 0.00001 -0.00064 -0.00063 -0.00329 D51 3.13802 0.00005 0.00011 0.00081 0.00093 3.13895 D52 3.13968 0.00000 -0.00000 0.00013 0.00013 3.13981 D53 -0.00214 0.00001 0.00003 -0.00001 0.00002 -0.00212 D54 -0.00283 0.00006 0.00010 0.00160 0.00170 -0.00113 D55 3.13854 0.00006 0.00013 0.00146 0.00158 3.14012 Item Value Threshold Converged? Maximum Force 0.056119 0.002500 NO RMS Force 0.010109 0.001667 NO Maximum Displacement 0.223786 0.010000 NO RMS Displacement 0.075129 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.214172 0.000000 3 O 1.327420 2.187603 0.000000 4 C 1.530264 2.393306 2.478654 0.000000 5 N 2.475793 2.906783 3.510478 1.474092 0.000000 6 C 2.596416 3.721506 2.871178 1.539853 2.471719 7 C 3.948602 4.948579 4.389991 2.564810 3.013224 8 C 5.135265 6.241993 5.263558 3.925327 4.407191 9 N 6.364356 7.396290 6.632266 5.015406 5.284444 10 C 7.629180 8.698959 7.779898 6.332925 6.607114 11 O 8.638400 9.654662 8.888975 7.267985 7.427114 12 N 7.879235 9.027007 7.798796 6.751929 7.164625 13 H 1.902139 2.992832 0.961619 2.484475 3.597214 14 H 2.103386 2.668177 3.152781 1.096455 2.068650 15 H 2.591612 2.563983 3.796686 2.032340 1.019174 16 H 2.694677 3.169050 3.461627 2.050656 1.020578 17 H 2.774505 3.942568 2.707946 2.166042 3.416109 18 H 2.901567 4.035662 2.884941 2.169678 2.716119 19 H 4.190662 5.077162 4.771691 2.806428 3.394578 20 H 4.252097 5.117737 4.866613 2.775883 2.643433 21 H 5.271951 6.406876 5.251399 4.189491 4.520699 22 H 5.227797 6.378332 5.171583 4.213842 5.001496 23 H 6.461708 7.389960 6.919868 5.010526 5.123498 24 H 8.863424 10.018266 8.741129 7.751920 8.150707 25 H 7.268699 8.449837 7.058733 6.271218 6.789156 6 7 8 9 10 6 C 0.000000 7 C 1.531601 0.000000 8 C 2.541645 1.531899 0.000000 9 N 3.815263 2.450889 1.448741 0.000000 10 C 5.045172 3.779283 2.522507 1.366724 0.000000 11 O 6.090327 4.707936 3.638872 2.276588 1.234953 12 N 5.307014 4.334787 2.837484 2.313124 1.364312 13 H 2.320699 3.832197 4.500903 5.913196 6.991468 14 H 2.151150 2.744117 4.183437 5.097364 6.437722 15 H 3.347007 3.926156 5.373956 6.203539 7.543145 16 H 2.719007 3.414859 4.601355 5.560998 6.809852 17 H 1.100532 2.156344 2.772737 4.107696 5.222816 18 H 1.102357 2.158122 2.750445 4.089959 5.196970 19 H 2.159234 1.097904 2.158068 2.690706 4.006588 20 H 2.155842 1.094741 2.165240 2.692221 4.008113 21 H 2.757427 2.156423 1.102673 2.106777 2.862288 22 H 2.768290 2.162361 1.102811 2.106184 2.861536 23 H 4.055759 2.542321 2.129294 1.004010 1.991322 24 H 6.299535 5.331949 3.838848 3.212344 2.023134 25 H 4.762819 4.043447 2.515736 2.552139 2.098137 11 12 13 14 15 11 O 0.000000 12 N 2.276554 0.000000 13 H 8.136927 6.922358 0.000000 14 H 7.277484 6.988660 3.226894 0.000000 15 H 8.314487 8.148862 4.116444 2.338353 0.000000 16 H 7.684134 7.239444 3.510637 2.922773 1.626297 17 H 6.321034 5.317562 2.023040 2.521967 4.172675 18 H 6.299101 5.281602 2.224824 3.061834 3.645260 19 H 4.785487 4.722937 4.317427 2.535527 4.136094 20 H 4.784548 4.727588 4.417678 3.028862 3.553784 21 H 4.017939 2.848776 4.437390 4.696406 5.534565 22 H 4.017114 2.847690 4.347491 4.394378 5.928217 23 H 2.423303 3.191420 6.302105 4.951726 5.960669 24 H 2.477561 1.001400 7.847321 7.983658 9.136916 25 H 3.193837 1.003429 6.148925 6.602406 7.787219 16 17 18 19 20 16 H 0.000000 17 H 3.688886 0.000000 18 H 2.534623 1.772693 0.000000 19 H 4.041802 2.488643 3.064834 0.000000 20 H 2.996559 3.059428 2.513111 1.762206 0.000000 21 H 4.465679 3.096951 2.505801 3.062960 2.510706 22 H 5.232036 2.542584 3.071847 2.502177 3.071116 23 H 5.519788 4.476363 4.468050 2.531680 2.526918 24 H 8.202986 6.277883 6.240572 5.688273 5.692926 25 H 6.796784 4.682266 4.641220 4.553991 4.560290 21 22 23 24 25 21 H 0.000000 22 H 1.773086 0.000000 23 H 2.859385 2.860694 0.000000 24 H 3.795931 3.794196 3.997845 0.000000 25 H 2.342596 2.342583 3.541926 1.729185 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.613465 0.320419 -0.197658 2 8 0 4.687544 -0.226699 -0.343365 3 8 0 3.590611 1.620980 0.067034 4 6 0 2.311860 -0.484176 -0.210158 5 7 0 2.371199 -1.598678 0.752811 6 6 0 1.024867 0.333910 0.003221 7 6 0 -0.252933 -0.480816 -0.218699 8 6 0 -1.516572 0.347983 0.032343 9 7 0 -2.703366 -0.455661 -0.178668 10 6 0 -4.004671 -0.060133 -0.044135 11 8 0 -4.947762 -0.830515 -0.249567 12 7 0 -4.194333 1.238048 0.330168 13 1 0 2.690915 1.939113 0.185571 14 1 0 2.265784 -0.941224 -1.205748 15 1 0 3.224550 -2.124584 0.568603 16 1 0 2.475675 -1.222736 1.695855 17 1 0 1.025055 1.191999 -0.685875 18 1 0 1.017178 0.739724 1.028134 19 1 0 -0.268007 -0.858264 -1.249572 20 1 0 -0.242398 -1.354244 0.441202 21 1 0 -1.488350 0.734415 1.064701 22 1 0 -1.516928 1.222387 -0.639675 23 1 0 -2.605174 -1.416602 -0.452506 24 1 0 -5.142574 1.543616 0.431505 25 1 0 -3.449470 1.887178 0.505326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9115543 0.2608896 0.2451705 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 699.5428475345 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.403280659 A.U. after 13 cycles Convg = 0.7103D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024898686 RMS 0.003279832 Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00233 0.00740 0.01340 Eigenvalues --- 0.01770 0.02076 0.02253 0.03058 0.03129 Eigenvalues --- 0.03201 0.03201 0.03395 0.03488 0.03965 Eigenvalues --- 0.04051 0.04567 0.04666 0.04740 0.04755 Eigenvalues --- 0.05188 0.05661 0.06990 0.08168 0.08342 Eigenvalues --- 0.09396 0.12092 0.12227 0.12773 0.15823 Eigenvalues --- 0.16000 0.16000 0.16000 0.16055 0.16177 Eigenvalues --- 0.18247 0.19223 0.21539 0.21930 0.21981 Eigenvalues --- 0.22036 0.24783 0.24999 0.25850 0.26280 Eigenvalues --- 0.27337 0.27602 0.27961 0.34235 0.34285 Eigenvalues --- 0.34288 0.34327 0.34372 0.34408 0.34415 Eigenvalues --- 0.34931 0.35934 0.43987 0.44110 0.46790 Eigenvalues --- 0.56020 0.61087 0.61341 0.64938 0.69707 Eigenvalues --- 0.75033 0.85869 0.94902 1.014821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.90362 0.30576 -0.20937 Cosine: 0.948 > 0.840 Length: 0.783 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.04142578 RMS(Int)= 0.00070659 Iteration 2 RMS(Cart)= 0.00108215 RMS(Int)= 0.00022369 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00022369 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29445 -0.00412 0.00407 -0.01181 -0.00774 2.28672 R2 2.50846 0.02490 0.01736 0.01512 0.03247 2.54093 R3 2.89178 0.00746 0.00658 0.01799 0.02457 2.91635 R4 1.81720 0.00937 0.01720 -0.00200 0.01520 1.83240 R5 2.78563 -0.00278 0.00131 -0.00900 -0.00769 2.77794 R6 2.90990 -0.00086 -0.00054 -0.00368 -0.00422 2.90568 R7 2.07200 0.00089 0.00041 0.00208 0.00249 2.07449 R8 1.92596 0.00055 -0.00041 0.00145 0.00104 1.92700 R9 1.92861 0.00056 -0.00023 0.00129 0.00105 1.92967 R10 2.89431 0.00080 -0.00168 0.00282 0.00114 2.89544 R11 2.07970 0.00023 0.00057 0.00050 0.00107 2.08077 R12 2.08315 -0.00006 0.00070 -0.00024 0.00047 2.08362 R13 2.89487 -0.00030 -0.00098 -0.00121 -0.00220 2.89267 R14 2.07474 0.00035 0.00037 0.00092 0.00129 2.07602 R15 2.06876 0.00008 0.00023 -0.00001 0.00022 2.06898 R16 2.73772 0.00114 0.00884 -0.00369 0.00515 2.74287 R17 2.08375 -0.00001 0.00143 -0.00133 0.00010 2.08385 R18 2.08401 -0.00007 0.00147 -0.00149 -0.00002 2.08399 R19 2.58273 0.01020 0.01259 0.00546 0.01805 2.60079 R20 1.89730 0.00500 0.01335 -0.00267 0.01068 1.90798 R21 2.33372 -0.00983 0.00887 -0.02048 -0.01161 2.32211 R22 2.57818 0.01069 0.01499 0.00328 0.01827 2.59645 R23 1.89237 0.00520 0.01352 -0.00274 0.01079 1.90316 R24 1.89621 0.00298 0.01446 -0.00749 0.00698 1.90318 A1 2.07220 0.00709 0.01135 0.01160 0.02155 2.09375 A2 2.11125 -0.00273 -0.00571 0.00352 -0.00358 2.10768 A3 2.09686 -0.00422 -0.00536 -0.00852 -0.01527 2.08159 A4 1.94424 0.00070 0.00748 -0.01999 -0.01251 1.93174 A5 1.93687 -0.00135 0.00047 -0.00784 -0.00733 1.92954 A6 2.01577 0.00134 -0.00186 0.01027 0.00842 2.02418 A7 1.83623 -0.00002 0.00262 -0.00524 -0.00263 1.83360 A8 1.92282 0.00013 -0.00151 0.00341 0.00193 1.92475 A9 1.85428 0.00028 0.00049 -0.00166 -0.00117 1.85311 A10 1.88826 -0.00044 0.00011 -0.00009 -0.00000 1.88826 A11 1.88154 0.00010 -0.00014 0.00032 0.00018 1.88172 A12 1.90631 0.00000 0.00081 -0.00057 0.00025 1.90655 A13 1.84562 -0.00018 0.00110 -0.00508 -0.00397 1.84165 A14 1.97643 -0.00160 -0.00058 -0.00965 -0.01022 1.96622 A15 1.90427 0.00094 0.00027 0.00631 0.00658 1.91085 A16 1.90736 0.00022 0.00057 -0.00015 0.00041 1.90777 A17 1.90094 0.00007 0.00005 -0.00019 -0.00012 1.90082 A18 1.90151 0.00069 0.00052 0.00254 0.00306 1.90458 A19 1.87038 -0.00027 -0.00085 0.00171 0.00082 1.87120 A20 1.95698 0.00210 -0.00107 0.01215 0.01108 1.96806 A21 1.90750 -0.00045 0.00052 -0.00096 -0.00046 1.90705 A22 1.90608 -0.00095 0.00020 -0.00670 -0.00649 1.89959 A23 1.90556 -0.00070 0.00031 -0.00248 -0.00219 1.90337 A24 1.91857 -0.00046 -0.00075 -0.00011 -0.00083 1.91774 A25 1.86694 0.00038 0.00087 -0.00259 -0.00174 1.86520 A26 1.93024 -0.00026 -0.00118 -0.00297 -0.00412 1.92612 A27 1.89855 0.00047 -0.00070 0.00687 0.00621 1.90476 A28 1.90644 0.00018 -0.00066 0.00430 0.00366 1.91010 A29 1.93022 -0.00021 0.00130 -0.00391 -0.00264 1.92758 A30 1.92923 -0.00007 0.00140 -0.00424 -0.00287 1.92636 A31 1.86780 -0.00009 -0.00016 0.00034 0.00009 1.86789 A32 2.22070 0.00124 -0.00001 0.00617 0.00616 2.22685 A33 2.08350 -0.00099 0.00025 -0.00318 -0.00294 2.08056 A34 1.97899 -0.00024 -0.00024 -0.00299 -0.00323 1.97576 A35 2.12964 -0.00102 0.00175 -0.00204 -0.00029 2.12935 A36 2.02054 0.00115 -0.00640 0.00557 -0.00083 2.01972 A37 2.13300 -0.00014 0.00465 -0.00354 0.00112 2.13412 A38 2.03728 -0.00042 -0.00058 -0.00455 -0.00513 2.03215 A39 2.16549 0.00112 0.00120 0.00745 0.00865 2.17414 A40 2.08042 -0.00070 -0.00062 -0.00290 -0.00352 2.07689 D1 -3.11431 -0.00129 -0.00338 -0.05372 -0.05730 3.11157 D2 -0.05333 0.00069 0.00389 0.03879 0.04288 -0.01045 D3 0.92466 0.00097 0.00822 0.02924 0.03739 0.96205 D4 3.12889 0.00108 0.00508 0.03559 0.04058 -3.11372 D5 -1.07368 0.00129 0.00592 0.03775 0.04361 -1.03007 D6 -2.13449 -0.00151 0.00087 -0.06573 -0.06478 -2.19927 D7 0.06973 -0.00140 -0.00227 -0.05938 -0.06159 0.00814 D8 2.15035 -0.00119 -0.00143 -0.05722 -0.05856 2.09179 D9 -0.90541 0.00042 -0.00283 -0.00526 -0.00809 -0.91350 D10 1.09205 0.00026 -0.00117 -0.01136 -0.01253 1.07952 D11 3.12297 -0.00040 0.00043 -0.01545 -0.01502 3.10794 D12 -1.16275 -0.00056 0.00209 -0.02155 -0.01946 -1.18222 D13 1.08160 -0.00011 0.00081 -0.01617 -0.01536 1.06625 D14 3.07907 -0.00027 0.00247 -0.02226 -0.01980 3.05927 D15 2.99641 0.00047 0.00971 0.05714 0.06685 3.06327 D16 0.87626 0.00078 0.00982 0.05933 0.06917 0.94542 D17 -1.16366 0.00045 0.01042 0.05378 0.06420 -1.09946 D18 -1.07542 -0.00018 0.00764 0.05769 0.06532 -1.01010 D19 3.08761 0.00013 0.00775 0.05987 0.06763 -3.12795 D20 1.04769 -0.00021 0.00835 0.05432 0.06266 1.11035 D21 0.94468 -0.00002 0.00747 0.05750 0.06496 1.00965 D22 -1.17547 0.00029 0.00758 0.05969 0.06728 -1.10819 D23 3.06780 -0.00005 0.00818 0.05413 0.06231 3.13010 D24 3.11795 -0.00022 0.00086 -0.02624 -0.02539 3.09256 D25 -1.04983 -0.00005 0.00091 -0.02206 -0.02116 -1.07098 D26 0.98705 -0.00037 0.00237 -0.02952 -0.02715 0.95991 D27 -1.04320 -0.00004 0.00088 -0.02475 -0.02388 -1.06709 D28 1.07220 0.00014 0.00093 -0.02057 -0.01965 1.05256 D29 3.10909 -0.00019 0.00239 -0.02803 -0.02564 3.08345 D30 0.99156 0.00006 0.00014 -0.02140 -0.02127 0.97029 D31 3.10697 0.00024 0.00019 -0.01723 -0.01704 3.08993 D32 -1.13934 -0.00009 0.00165 -0.02469 -0.02303 -1.16236 D33 -3.13549 0.00012 0.00120 -0.00426 -0.00307 -3.13855 D34 -1.01240 0.00001 0.00160 -0.00652 -0.00491 -1.01732 D35 1.02067 0.00027 0.00066 0.00011 0.00076 1.02143 D36 1.03117 -0.00020 0.00103 -0.00929 -0.00827 1.02291 D37 -3.12893 -0.00031 0.00143 -0.01155 -0.01011 -3.13904 D38 -1.09586 -0.00006 0.00049 -0.00492 -0.00444 -1.10029 D39 -1.01173 0.00001 0.00023 -0.00465 -0.00442 -1.01615 D40 1.11135 -0.00010 0.00063 -0.00690 -0.00626 1.10509 D41 -3.13876 0.00016 -0.00031 -0.00028 -0.00059 -3.13935 D42 3.13687 0.00012 -0.00015 0.00300 0.00284 3.13971 D43 -0.00125 0.00017 -0.00023 0.00504 0.00480 0.00354 D44 1.03256 -0.00016 0.00054 -0.00110 -0.00051 1.03205 D45 -2.10556 -0.00012 0.00045 0.00094 0.00145 -2.10411 D46 -1.03275 0.00013 -0.00074 0.00361 0.00282 -1.02993 D47 2.11232 0.00017 -0.00083 0.00565 0.00477 2.11709 D48 -3.14158 0.00004 -0.00002 0.00144 0.00142 -3.14016 D49 0.00066 0.00003 -0.00013 0.00120 0.00107 0.00173 D50 -0.00329 -0.00000 0.00006 -0.00049 -0.00043 -0.00372 D51 3.13895 -0.00002 -0.00005 -0.00073 -0.00078 3.13817 D52 3.13981 0.00003 -0.00001 0.00084 0.00083 3.14064 D53 -0.00212 0.00001 0.00001 0.00025 0.00025 -0.00186 D54 -0.00113 0.00001 -0.00013 0.00060 0.00048 -0.00066 D55 3.14012 -0.00000 -0.00010 0.00000 -0.00010 3.14002 Item Value Threshold Converged? Maximum Force 0.024899 0.002500 NO RMS Force 0.003280 0.001667 NO Maximum Displacement 0.138825 0.010000 NO RMS Displacement 0.041287 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210078 0.000000 3 O 1.344605 2.213031 0.000000 4 C 1.543265 2.399214 2.493695 0.000000 5 N 2.477025 2.917562 3.542517 1.470023 0.000000 6 C 2.612415 3.729139 2.881727 1.537620 2.468228 7 C 3.961890 4.947716 4.403174 2.554783 2.963548 8 C 5.162276 6.255000 5.292873 3.922687 4.362888 9 N 6.382534 7.395416 6.658356 5.002883 5.214242 10 C 7.665573 8.715830 7.826847 6.334897 6.549597 11 O 8.658333 9.651706 8.922331 7.254548 7.346876 12 N 7.938370 9.071253 7.866228 6.773772 7.137212 13 H 1.915490 3.012274 0.969663 2.480696 3.614283 14 H 2.113529 2.657018 3.149065 1.097771 2.065231 15 H 2.591632 2.575833 3.833116 2.029293 1.019725 16 H 2.686576 3.177903 3.502629 2.047648 1.021135 17 H 2.824348 3.971464 2.750830 2.169354 3.416236 18 H 2.888484 4.032647 2.863994 2.168204 2.743233 19 H 4.225996 5.090166 4.801953 2.804182 3.338936 20 H 4.227679 5.082750 4.852940 2.746087 2.565133 21 H 5.292386 6.420575 5.277656 4.192937 4.494814 22 H 5.287897 6.422389 5.228640 4.228651 4.976921 23 H 6.464362 7.369619 6.933567 4.985289 5.030930 24 H 8.931686 10.071201 8.820368 7.780180 8.127336 25 H 7.345341 8.515286 7.139861 6.311253 6.789406 6 7 8 9 10 6 C 0.000000 7 C 1.532202 0.000000 8 C 2.550615 1.530737 0.000000 9 N 3.821286 2.448633 1.451464 0.000000 10 C 5.066385 3.788318 2.537315 1.376277 0.000000 11 O 6.099928 4.707784 3.645636 2.279612 1.228810 12 N 5.342323 4.353762 2.859312 2.328800 1.373980 13 H 2.312415 3.828202 4.516797 5.927458 7.028288 14 H 2.150162 2.760586 4.200921 5.111150 6.462715 15 H 3.343744 3.880785 5.332388 6.131796 7.482177 16 H 2.725617 3.365195 4.557589 5.487591 6.750068 17 H 1.101098 2.157202 2.795485 4.124924 5.259083 18 H 1.102604 2.161096 2.755792 4.099172 5.221228 19 H 2.159933 1.098585 2.155944 2.681585 4.006496 20 H 2.151678 1.094859 2.163699 2.689691 4.015344 21 H 2.776570 2.160039 1.102724 2.107316 2.874435 22 H 2.783221 2.164031 1.102798 2.106504 2.872660 23 H 4.054911 2.537850 2.134570 1.009660 2.002124 24 H 6.342149 5.355727 3.866296 3.231325 2.033241 25 H 4.811677 4.074766 2.547619 2.575655 2.114805 11 12 13 14 15 11 O 0.000000 12 N 2.280560 0.000000 13 H 8.160925 6.980193 0.000000 14 H 7.290523 7.027010 3.203417 0.000000 15 H 8.227086 8.120877 4.137802 2.328831 0.000000 16 H 7.599049 7.213785 3.546311 2.920434 1.624733 17 H 6.344123 5.372353 2.049365 2.500088 4.173187 18 H 6.314580 5.315603 2.188332 3.062717 3.668449 19 H 4.775514 4.734518 4.325032 2.558809 4.083259 20 H 4.783025 4.744919 4.393977 3.038915 3.479283 21 H 4.022596 2.868265 4.456158 4.718071 5.510179 22 H 4.021676 2.864503 4.387229 4.418650 5.908544 23 H 2.427973 3.210838 6.304652 4.957738 5.863011 24 H 2.482278 1.007108 7.917950 8.027249 9.111947 25 H 3.202916 1.007121 6.220295 6.654438 7.789392 16 17 18 19 20 16 H 0.000000 17 H 3.712780 0.000000 18 H 2.573890 1.773881 0.000000 19 H 3.990937 2.481860 3.067201 0.000000 20 H 2.906018 3.056638 2.519989 1.761715 0.000000 21 H 4.437869 3.134757 2.523684 3.064893 2.511965 22 H 5.215274 2.574798 3.074851 2.504437 3.071841 23 H 5.421809 4.482872 4.474794 2.517983 2.520487 24 H 8.182273 6.341804 6.283180 5.703350 5.714023 25 H 6.801336 4.751959 4.684499 4.579550 4.589836 21 22 23 24 25 21 H 0.000000 22 H 1.773178 0.000000 23 H 2.862836 2.865652 0.000000 24 H 3.822624 3.818742 4.018962 0.000000 25 H 2.372079 2.367946 3.570230 1.735494 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.644010 0.296413 -0.147570 2 8 0 4.697353 -0.276922 -0.308953 3 8 0 3.628286 1.622568 0.073852 4 6 0 2.307847 -0.472567 -0.218321 5 7 0 2.311488 -1.601337 0.723396 6 6 0 1.035077 0.370451 -0.034876 7 6 0 -0.246786 -0.446480 -0.227475 8 6 0 -1.514906 0.373821 0.021791 9 7 0 -2.694754 -0.449434 -0.170461 10 6 0 -4.011841 -0.073249 -0.036654 11 8 0 -4.936303 -0.860788 -0.224072 12 7 0 -4.224657 1.236780 0.318809 13 1 0 2.717618 1.945102 0.156939 14 1 0 2.285190 -0.913049 -1.223588 15 1 0 3.152183 -2.151186 0.548077 16 1 0 2.411539 -1.245145 1.675150 17 1 0 1.039126 1.203182 -0.755265 18 1 0 1.033207 0.812781 0.975112 19 1 0 -0.272555 -0.844572 -1.251070 20 1 0 -0.221864 -1.307871 0.447877 21 1 0 -1.489156 0.776268 1.048131 22 1 0 -1.533798 1.237751 -0.663360 23 1 0 -2.582258 -1.418903 -0.429089 24 1 0 -5.184778 1.523862 0.418897 25 1 0 -3.494082 1.910518 0.481997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9129787 0.2602208 0.2442319 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.1729219640 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.404650771 A.U. after 13 cycles Convg = 0.2585D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009646751 RMS 0.001100796 Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.78D-01 RLast= 2.67D-01 DXMaxT set to 8.02D-01 Eigenvalues --- 0.00230 0.00230 0.00243 0.00738 0.01306 Eigenvalues --- 0.01769 0.02253 0.02901 0.03057 0.03129 Eigenvalues --- 0.03201 0.03201 0.03432 0.03466 0.03986 Eigenvalues --- 0.04018 0.04586 0.04686 0.04739 0.04763 Eigenvalues --- 0.05181 0.05643 0.07003 0.08247 0.08276 Eigenvalues --- 0.09390 0.12170 0.12185 0.12753 0.15755 Eigenvalues --- 0.16000 0.16000 0.16016 0.16054 0.16226 Eigenvalues --- 0.18430 0.19224 0.21558 0.21969 0.22031 Eigenvalues --- 0.22067 0.24360 0.25000 0.25549 0.26488 Eigenvalues --- 0.27388 0.27626 0.27933 0.33281 0.34284 Eigenvalues --- 0.34292 0.34300 0.34340 0.34403 0.34423 Eigenvalues --- 0.34437 0.35774 0.43979 0.44108 0.46685 Eigenvalues --- 0.51465 0.61035 0.61334 0.64550 0.69493 Eigenvalues --- 0.74642 0.84714 0.94907 1.016561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.723 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.98736 0.01264 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02466172 RMS(Int)= 0.00043033 Iteration 2 RMS(Cart)= 0.00090365 RMS(Int)= 0.00016611 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00016610 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28672 -0.00252 0.00010 -0.00658 -0.00648 2.28023 R2 2.54093 0.00965 -0.00041 0.02564 0.02523 2.56616 R3 2.91635 0.00175 -0.00031 0.01583 0.01552 2.93187 R4 1.83240 0.00116 -0.00019 0.00849 0.00830 1.84070 R5 2.77794 0.00039 0.00010 -0.00210 -0.00201 2.77593 R6 2.90568 0.00035 0.00005 -0.00057 -0.00052 2.90517 R7 2.07449 -0.00004 -0.00003 0.00090 0.00087 2.07536 R8 1.92700 0.00012 -0.00001 0.00070 0.00069 1.92769 R9 1.92967 0.00025 -0.00001 0.00100 0.00099 1.93066 R10 2.89544 0.00080 -0.00001 0.00337 0.00336 2.89880 R11 2.08077 -0.00028 -0.00001 -0.00038 -0.00039 2.08038 R12 2.08362 -0.00008 -0.00001 0.00003 0.00002 2.08364 R13 2.89267 -0.00016 0.00003 -0.00164 -0.00161 2.89106 R14 2.07602 -0.00003 -0.00002 0.00047 0.00045 2.07647 R15 2.06898 -0.00019 -0.00000 -0.00048 -0.00049 2.06850 R16 2.74287 -0.00050 -0.00007 0.00138 0.00131 2.74418 R17 2.08385 -0.00012 -0.00000 -0.00033 -0.00033 2.08351 R18 2.08399 -0.00008 0.00000 -0.00027 -0.00027 2.08371 R19 2.60079 0.00170 -0.00023 0.01070 0.01048 2.61126 R20 1.90798 -0.00012 -0.00013 0.00464 0.00451 1.91249 R21 2.32211 -0.00355 0.00015 -0.00898 -0.00883 2.31329 R22 2.59645 0.00217 -0.00023 0.01142 0.01119 2.60763 R23 1.90316 -0.00006 -0.00014 0.00478 0.00464 1.90780 R24 1.90318 -0.00044 -0.00009 0.00248 0.00239 1.90557 A1 2.09375 0.00086 -0.00027 0.01130 0.01000 2.10375 A2 2.10768 -0.00009 0.00005 -0.00077 -0.00174 2.10594 A3 2.08159 -0.00073 0.00019 -0.00910 -0.00993 2.07165 A4 1.93174 0.00044 0.00016 -0.00467 -0.00451 1.92722 A5 1.92954 0.00019 0.00009 -0.00128 -0.00119 1.92835 A6 2.02418 -0.00057 -0.00011 0.00002 -0.00009 2.02409 A7 1.83360 -0.00043 0.00003 -0.01204 -0.01200 1.82160 A8 1.92475 0.00049 -0.00002 0.00648 0.00645 1.93120 A9 1.85311 0.00004 0.00001 0.00364 0.00362 1.85673 A10 1.88826 0.00029 0.00000 0.00273 0.00269 1.89095 A11 1.88172 0.00018 -0.00000 0.00215 0.00214 1.88387 A12 1.90655 0.00036 -0.00000 0.00333 0.00332 1.90987 A13 1.84165 -0.00008 0.00005 -0.00043 -0.00038 1.84127 A14 1.96622 0.00069 0.00013 -0.00075 -0.00063 1.96559 A15 1.91085 -0.00043 -0.00008 -0.00224 -0.00233 1.90852 A16 1.90777 0.00004 -0.00001 0.00376 0.00375 1.91152 A17 1.90082 -0.00017 0.00000 -0.00251 -0.00251 1.89831 A18 1.90458 -0.00023 -0.00004 0.00267 0.00263 1.90721 A19 1.87120 0.00008 -0.00001 -0.00095 -0.00096 1.87024 A20 1.96806 0.00020 -0.00014 0.00580 0.00566 1.97371 A21 1.90705 -0.00010 0.00001 -0.00161 -0.00160 1.90544 A22 1.89959 -0.00001 0.00008 -0.00176 -0.00169 1.89790 A23 1.90337 -0.00009 0.00003 -0.00230 -0.00227 1.90111 A24 1.91774 -0.00005 0.00001 0.00028 0.00029 1.91803 A25 1.86520 0.00004 0.00002 -0.00075 -0.00073 1.86447 A26 1.92612 -0.00001 0.00005 -0.00198 -0.00193 1.92419 A27 1.90476 -0.00000 -0.00008 0.00294 0.00286 1.90762 A28 1.91010 0.00003 -0.00005 0.00222 0.00217 1.91228 A29 1.92758 0.00002 0.00003 -0.00126 -0.00123 1.92635 A30 1.92636 0.00000 0.00004 -0.00139 -0.00135 1.92501 A31 1.86789 -0.00004 -0.00000 -0.00039 -0.00040 1.86749 A32 2.22685 -0.00022 -0.00008 0.00160 0.00152 2.22838 A33 2.08056 -0.00009 0.00004 -0.00185 -0.00181 2.07875 A34 1.97576 0.00031 0.00004 0.00023 0.00027 1.97603 A35 2.12935 0.00025 0.00000 0.00136 0.00136 2.13071 A36 2.01972 -0.00069 0.00001 -0.00368 -0.00367 2.01605 A37 2.13412 0.00044 -0.00001 0.00232 0.00231 2.13642 A38 2.03215 0.00017 0.00006 -0.00120 -0.00113 2.03102 A39 2.17414 -0.00010 -0.00011 0.00297 0.00286 2.17700 A40 2.07689 -0.00007 0.00004 -0.00178 -0.00173 2.07516 D1 3.11157 0.00152 0.00072 0.04752 0.04845 -3.12316 D2 -0.01045 -0.00083 -0.00054 -0.03525 -0.03600 -0.04645 D3 0.96205 -0.00178 -0.00047 -0.08376 -0.08414 0.87792 D4 -3.11372 -0.00141 -0.00051 -0.07589 -0.07633 3.09314 D5 -1.03007 -0.00168 -0.00055 -0.08101 -0.08147 -1.11154 D6 -2.19927 0.00059 0.00082 -0.00018 0.00056 -2.19871 D7 0.00814 0.00097 0.00078 0.00769 0.00837 0.01651 D8 2.09179 0.00069 0.00074 0.00257 0.00322 2.09501 D9 -0.91350 -0.00006 0.00010 -0.00580 -0.00570 -0.91920 D10 1.07952 0.00013 0.00016 -0.00348 -0.00331 1.07621 D11 3.10794 0.00016 0.00019 -0.00995 -0.00976 3.09818 D12 -1.18222 0.00034 0.00025 -0.00763 -0.00737 -1.18959 D13 1.06625 -0.00046 0.00019 -0.01856 -0.01838 1.04787 D14 3.05927 -0.00027 0.00025 -0.01623 -0.01599 3.04328 D15 3.06327 -0.00052 -0.00084 -0.04192 -0.04277 3.02049 D16 0.94542 -0.00046 -0.00087 -0.03665 -0.03753 0.90790 D17 -1.09946 -0.00032 -0.00081 -0.03638 -0.03719 -1.13665 D18 -1.01010 -0.00029 -0.00083 -0.03796 -0.03879 -1.04890 D19 -3.12795 -0.00024 -0.00085 -0.03269 -0.03355 3.12169 D20 1.11035 -0.00010 -0.00079 -0.03242 -0.03321 1.07714 D21 1.00965 0.00018 -0.00082 -0.02854 -0.02935 0.98029 D22 -1.10819 0.00023 -0.00085 -0.02326 -0.02411 -1.13230 D23 3.13010 0.00037 -0.00079 -0.02299 -0.02377 3.10633 D24 3.09256 0.00026 0.00032 0.01011 0.01043 3.10299 D25 -1.07098 0.00020 0.00027 0.00991 0.01018 -1.06081 D26 0.95991 0.00019 0.00034 0.00713 0.00748 0.96738 D27 -1.06709 0.00004 0.00030 0.00501 0.00531 -1.06178 D28 1.05256 -0.00001 0.00025 0.00481 0.00506 1.05761 D29 3.08345 -0.00002 0.00032 0.00203 0.00236 3.08580 D30 0.97029 -0.00008 0.00027 0.00395 0.00422 0.97451 D31 3.08993 -0.00014 0.00022 0.00375 0.00397 3.09390 D32 -1.16236 -0.00015 0.00029 0.00098 0.00127 -1.16109 D33 -3.13855 -0.00005 0.00004 -0.00101 -0.00097 -3.13953 D34 -1.01732 -0.00003 0.00006 -0.00193 -0.00187 -1.01918 D35 1.02143 -0.00006 -0.00001 0.00054 0.00053 1.02196 D36 1.02291 0.00002 0.00010 -0.00119 -0.00108 1.02182 D37 -3.13904 0.00003 0.00013 -0.00211 -0.00198 -3.14102 D38 -1.10029 -0.00000 0.00006 0.00036 0.00042 -1.09988 D39 -1.01615 0.00004 0.00006 0.00089 0.00095 -1.01520 D40 1.10509 0.00006 0.00008 -0.00003 0.00005 1.10514 D41 -3.13935 0.00003 0.00001 0.00244 0.00245 -3.13690 D42 3.13971 0.00002 -0.00004 0.00312 0.00308 -3.14039 D43 0.00354 0.00008 -0.00006 0.00671 0.00665 0.01019 D44 1.03205 0.00002 0.00001 0.00156 0.00157 1.03362 D45 -2.10411 0.00008 -0.00002 0.00516 0.00514 -2.09897 D46 -1.02993 0.00005 -0.00004 0.00369 0.00366 -1.02627 D47 2.11709 0.00011 -0.00006 0.00729 0.00722 2.12431 D48 -3.14016 0.00004 -0.00002 0.00217 0.00216 -3.13800 D49 0.00173 0.00005 -0.00001 0.00253 0.00251 0.00424 D50 -0.00372 -0.00002 0.00001 -0.00125 -0.00124 -0.00496 D51 3.13817 -0.00001 0.00001 -0.00089 -0.00088 3.13728 D52 3.14064 0.00000 -0.00001 0.00038 0.00037 3.14101 D53 -0.00186 -0.00000 -0.00000 -0.00002 -0.00002 -0.00189 D54 -0.00066 0.00002 -0.00001 0.00073 0.00073 0.00007 D55 3.14002 0.00001 0.00000 0.00033 0.00034 3.14036 Item Value Threshold Converged? Maximum Force 0.009647 0.002500 NO RMS Force 0.001101 0.001667 YES Maximum Displacement 0.098034 0.010000 NO RMS Displacement 0.024657 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206647 0.000000 3 O 1.357955 2.228246 0.000000 4 C 1.551479 2.402597 2.504885 0.000000 5 N 2.481972 2.886800 3.553003 1.468961 0.000000 6 C 2.619082 3.730852 2.883197 1.537347 2.472662 7 C 3.968565 4.952066 4.404227 2.555496 2.991951 8 C 5.173260 6.261671 5.296246 3.925847 4.389809 9 N 6.389180 7.398251 6.659532 5.001947 5.245366 10 C 7.680423 8.726133 7.835715 6.341196 6.587030 11 O 8.666082 9.655381 8.924981 7.254585 7.381923 12 N 7.957590 9.085396 7.876848 6.783759 7.173432 13 H 1.927665 3.025022 0.974055 2.484111 3.626277 14 H 2.111622 2.679699 3.154418 1.098231 2.067368 15 H 2.598875 2.547246 3.850976 2.030132 1.020090 16 H 2.691102 3.123256 3.512360 2.049392 1.021659 17 H 2.811691 3.974587 2.720660 2.167245 3.417676 18 H 2.913676 4.031511 2.891119 2.170736 2.736908 19 H 4.214605 5.091673 4.783693 2.798925 3.368903 20 H 4.246437 5.086886 4.871286 2.748488 2.600757 21 H 5.322254 6.434467 5.303422 4.204490 4.522047 22 H 5.291291 6.431696 5.218747 4.232870 5.001142 23 H 6.464214 7.366229 6.930588 4.978457 5.060006 24 H 8.953826 10.088121 8.833828 7.792735 8.166402 25 H 7.368390 8.532864 7.153018 6.324770 6.824390 6 7 8 9 10 6 C 0.000000 7 C 1.533978 0.000000 8 C 2.556171 1.529883 0.000000 9 N 3.824946 2.446846 1.452158 0.000000 10 C 5.077452 3.792537 2.543835 1.381821 0.000000 11 O 6.105456 4.707914 3.647566 2.281391 1.224138 12 N 5.354945 4.358717 2.865301 2.335808 1.379900 13 H 2.305624 3.818036 4.510722 5.918889 7.028162 14 H 2.152268 2.750191 4.193004 5.093335 6.451209 15 H 3.347830 3.900166 5.352520 6.152975 7.510299 16 H 2.737397 3.412446 4.607402 5.547335 6.818007 17 H 1.100892 2.156744 2.797774 4.126641 5.267560 18 H 1.102615 2.164603 2.767292 4.109633 5.240763 19 H 2.160487 1.098823 2.153699 2.676799 4.006241 20 H 2.151798 1.094601 2.162968 2.687018 4.018885 21 H 2.786356 2.161265 1.102548 2.106912 2.879730 22 H 2.791797 2.164771 1.102653 2.106036 2.876098 23 H 4.054754 2.534536 2.136033 1.012045 2.009058 24 H 6.357391 5.363093 3.874735 3.240750 2.039811 25 H 4.826593 4.081453 2.555101 2.583663 2.122865 11 12 13 14 15 11 O 0.000000 12 N 2.283258 0.000000 13 H 8.154155 6.982996 0.000000 14 H 7.270827 7.022405 3.194591 0.000000 15 H 8.251612 8.150680 4.155213 2.326125 0.000000 16 H 7.666492 7.278025 3.568664 2.923565 1.625205 17 H 6.347817 5.380330 1.997099 2.509678 4.173646 18 H 6.327882 5.337950 2.223420 3.066090 3.668668 19 H 4.772206 4.734857 4.291556 2.541273 4.100334 20 H 4.782318 4.751363 4.404475 3.023907 3.505170 21 H 4.022600 2.874124 4.478243 4.718483 5.535398 22 H 4.021438 2.864578 4.364383 4.416994 5.926264 23 H 2.433327 3.220818 6.291678 4.931588 5.879810 24 H 2.487715 1.009563 7.923976 8.024656 9.144735 25 H 3.206629 1.008386 6.226541 6.656186 7.819911 16 17 18 19 20 16 H 0.000000 17 H 3.713295 0.000000 18 H 2.576144 1.773097 0.000000 19 H 4.034184 2.481834 3.069335 0.000000 20 H 2.970543 3.055389 2.521740 1.761221 0.000000 21 H 4.490911 3.139871 2.541302 3.064621 2.513679 22 H 5.255480 2.581158 3.088950 2.503468 3.072131 23 H 5.480365 4.483130 4.479789 2.513016 2.513226 24 H 8.250163 6.352470 6.308468 5.705947 5.722829 25 H 6.861156 4.761061 4.709629 4.581461 4.598761 21 22 23 24 25 21 H 0.000000 22 H 1.772658 0.000000 23 H 2.862170 2.868323 0.000000 24 H 3.830768 3.821680 4.031595 0.000000 25 H 2.381039 2.368065 3.580786 1.737811 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.648793 0.300680 -0.183235 2 8 0 4.699285 -0.283419 -0.289500 3 8 0 3.623545 1.639416 0.043013 4 6 0 2.305497 -0.474973 -0.214972 5 7 0 2.340796 -1.602911 0.725431 6 6 0 1.036683 0.367118 -0.004181 7 6 0 -0.249767 -0.440632 -0.217896 8 6 0 -1.519070 0.373027 0.041667 9 7 0 -2.696226 -0.449179 -0.175224 10 6 0 -4.021006 -0.078606 -0.044592 11 8 0 -4.938664 -0.862069 -0.250999 12 7 0 -4.237383 1.231033 0.332438 13 1 0 2.704847 1.953859 0.119845 14 1 0 2.266899 -0.912120 -1.221710 15 1 0 3.174213 -2.155064 0.522633 16 1 0 2.471812 -1.249628 1.675069 17 1 0 1.042039 1.216446 -0.704593 18 1 0 1.037975 0.786469 1.015575 19 1 0 -0.272428 -0.816810 -1.250073 20 1 0 -0.228140 -1.316561 0.438177 21 1 0 -1.502401 0.754159 1.076110 22 1 0 -1.537663 1.251032 -0.625121 23 1 0 -2.577563 -1.416320 -0.448706 24 1 0 -5.200883 1.515850 0.431255 25 1 0 -3.509129 1.904965 0.512168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8957607 0.2594355 0.2434774 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 697.1093269505 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.404878653 A.U. after 12 cycles Convg = 0.5139D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003433398 RMS 0.000761588 Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.67D-01 RLast= 1.92D-01 DXMaxT set to 8.02D-01 Eigenvalues --- 0.00230 0.00230 0.00245 0.00737 0.01185 Eigenvalues --- 0.01766 0.02252 0.03057 0.03129 0.03201 Eigenvalues --- 0.03201 0.03345 0.03415 0.03659 0.03971 Eigenvalues --- 0.04261 0.04593 0.04654 0.04741 0.04763 Eigenvalues --- 0.05415 0.05632 0.07194 0.08243 0.08328 Eigenvalues --- 0.09426 0.12186 0.12217 0.12744 0.15330 Eigenvalues --- 0.16000 0.16001 0.16019 0.16046 0.16107 Eigenvalues --- 0.18536 0.19257 0.21518 0.21973 0.21992 Eigenvalues --- 0.22066 0.23922 0.25000 0.25322 0.27144 Eigenvalues --- 0.27427 0.27568 0.27940 0.33493 0.34284 Eigenvalues --- 0.34290 0.34318 0.34330 0.34400 0.34419 Eigenvalues --- 0.34436 0.35950 0.43999 0.44130 0.46834 Eigenvalues --- 0.55536 0.61013 0.61324 0.64057 0.69358 Eigenvalues --- 0.74510 0.83437 0.95209 1.011181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.660 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.65287 0.34713 Cosine: 0.660 > 0.500 Length: 1.516 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01078143 RMS(Int)= 0.00006957 Iteration 2 RMS(Cart)= 0.00010262 RMS(Int)= 0.00002125 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28023 0.00011 0.00225 -0.00161 0.00064 2.28088 R2 2.56616 -0.00051 -0.00876 0.00712 -0.00164 2.56453 R3 2.93187 -0.00021 -0.00539 0.00392 -0.00147 2.93040 R4 1.84070 -0.00343 -0.00288 -0.00061 -0.00350 1.83720 R5 2.77593 -0.00093 0.00070 -0.00162 -0.00092 2.77501 R6 2.90517 -0.00032 0.00018 -0.00056 -0.00038 2.90479 R7 2.07536 0.00007 -0.00030 0.00025 -0.00005 2.07530 R8 1.92769 -0.00043 -0.00024 -0.00048 -0.00072 1.92697 R9 1.93066 -0.00036 -0.00034 -0.00024 -0.00058 1.93007 R10 2.89880 -0.00026 -0.00116 0.00054 -0.00062 2.89818 R11 2.08038 0.00001 0.00014 -0.00023 -0.00009 2.08029 R12 2.08364 -0.00043 -0.00001 -0.00083 -0.00084 2.08280 R13 2.89106 0.00001 0.00056 -0.00052 0.00004 2.89110 R14 2.07647 -0.00014 -0.00016 -0.00020 -0.00036 2.07612 R15 2.06850 0.00018 0.00017 0.00011 0.00028 2.06878 R16 2.74418 -0.00085 -0.00045 -0.00083 -0.00129 2.74289 R17 2.08351 -0.00001 0.00012 -0.00007 0.00004 2.08356 R18 2.08371 -0.00002 0.00010 -0.00006 0.00003 2.08374 R19 2.61126 -0.00257 -0.00364 0.00035 -0.00328 2.60798 R20 1.91249 -0.00225 -0.00156 -0.00124 -0.00280 1.90969 R21 2.31329 0.00162 0.00306 -0.00108 0.00198 2.31527 R22 2.60763 -0.00249 -0.00388 0.00087 -0.00301 2.60462 R23 1.90780 -0.00227 -0.00161 -0.00118 -0.00279 1.90501 R24 1.90557 -0.00165 -0.00083 -0.00103 -0.00186 1.90372 A1 2.10375 -0.00313 -0.00347 -0.00472 -0.00806 2.09568 A2 2.10594 0.00137 0.00060 0.00315 0.00389 2.10983 A3 2.07165 0.00186 0.00345 0.00217 0.00575 2.07740 A4 1.92722 -0.00031 0.00157 -0.00159 -0.00002 1.92720 A5 1.92835 0.00013 0.00041 0.00045 0.00086 1.92920 A6 2.02409 -0.00000 0.00003 -0.00152 -0.00148 2.02261 A7 1.82160 0.00041 0.00417 0.00042 0.00458 1.82618 A8 1.93120 -0.00033 -0.00224 -0.00010 -0.00234 1.92886 A9 1.85673 0.00004 -0.00126 0.00151 0.00026 1.85699 A10 1.89095 -0.00020 -0.00094 -0.00048 -0.00140 1.88955 A11 1.88387 0.00005 -0.00074 0.00100 0.00025 1.88412 A12 1.90987 -0.00034 -0.00115 0.00014 -0.00101 1.90886 A13 1.84127 0.00013 0.00013 0.00068 0.00081 1.84208 A14 1.96559 0.00013 0.00022 0.00093 0.00115 1.96674 A15 1.90852 0.00011 0.00081 -0.00028 0.00053 1.90904 A16 1.91152 -0.00014 -0.00130 0.00035 -0.00095 1.91057 A17 1.89831 -0.00012 0.00087 -0.00106 -0.00018 1.89812 A18 1.90721 -0.00007 -0.00091 -0.00029 -0.00120 1.90601 A19 1.87024 0.00009 0.00033 0.00031 0.00064 1.87088 A20 1.97371 -0.00061 -0.00196 -0.00103 -0.00300 1.97071 A21 1.90544 0.00011 0.00056 -0.00041 0.00014 1.90559 A22 1.89790 0.00023 0.00059 0.00035 0.00094 1.89884 A23 1.90111 0.00026 0.00079 0.00033 0.00112 1.90223 A24 1.91803 0.00008 -0.00010 -0.00009 -0.00019 1.91784 A25 1.86447 -0.00004 0.00025 0.00096 0.00121 1.86568 A26 1.92419 0.00022 0.00067 0.00027 0.00094 1.92513 A27 1.90762 -0.00023 -0.00099 -0.00096 -0.00195 1.90566 A28 1.91228 -0.00023 -0.00075 -0.00110 -0.00185 1.91043 A29 1.92635 0.00011 0.00043 0.00147 0.00189 1.92825 A30 1.92501 0.00007 0.00047 0.00096 0.00142 1.92644 A31 1.86749 0.00005 0.00014 -0.00070 -0.00056 1.86693 A32 2.22838 -0.00057 -0.00053 -0.00170 -0.00223 2.22614 A33 2.07875 0.00031 0.00063 0.00069 0.00132 2.08007 A34 1.97603 0.00027 -0.00009 0.00099 0.00090 1.97693 A35 2.13071 0.00053 -0.00047 0.00222 0.00175 2.13246 A36 2.01605 -0.00086 0.00127 -0.00443 -0.00316 2.01289 A37 2.13642 0.00033 -0.00080 0.00221 0.00141 2.13784 A38 2.03102 0.00031 0.00039 0.00102 0.00141 2.03243 A39 2.17700 -0.00052 -0.00099 -0.00140 -0.00239 2.17461 A40 2.07516 0.00020 0.00060 0.00038 0.00098 2.07615 D1 -3.12316 -0.00112 -0.01682 -0.00445 -0.02123 3.13879 D2 -0.04645 0.00080 0.01250 0.00616 0.01863 -0.02782 D3 0.87792 0.00094 0.02921 -0.01719 0.01202 0.88994 D4 3.09314 0.00059 0.02649 -0.01820 0.00831 3.10144 D5 -1.11154 0.00062 0.02828 -0.01936 0.00893 -1.10261 D6 -2.19871 -0.00082 -0.00019 -0.02751 -0.02772 -2.22643 D7 0.01651 -0.00117 -0.00290 -0.02852 -0.03143 -0.01493 D8 2.09501 -0.00114 -0.00112 -0.02968 -0.03081 2.06420 D9 -0.91920 -0.00025 0.00198 -0.00428 -0.00231 -0.92151 D10 1.07621 -0.00024 0.00115 -0.00288 -0.00174 1.07447 D11 3.09818 -0.00008 0.00339 -0.00254 0.00085 3.09903 D12 -1.18959 -0.00007 0.00256 -0.00114 0.00142 -1.18817 D13 1.04787 0.00032 0.00638 -0.00279 0.00360 1.05147 D14 3.04328 0.00032 0.00555 -0.00139 0.00417 3.04745 D15 3.02049 0.00028 0.01485 0.00136 0.01621 3.03670 D16 0.90790 0.00027 0.01303 0.00229 0.01532 0.92321 D17 -1.13665 0.00019 0.01291 0.00187 0.01478 -1.12187 D18 -1.04890 0.00016 0.01347 0.00063 0.01409 -1.03480 D19 3.12169 0.00015 0.01165 0.00155 0.01320 3.13489 D20 1.07714 0.00007 0.01153 0.00114 0.01267 1.08981 D21 0.98029 -0.00009 0.01019 0.00211 0.01230 0.99259 D22 -1.13230 -0.00010 0.00837 0.00304 0.01140 -1.12090 D23 3.10633 -0.00019 0.00825 0.00262 0.01087 3.11721 D24 3.10299 -0.00015 -0.00362 0.00237 -0.00125 3.10173 D25 -1.06081 -0.00015 -0.00353 0.00181 -0.00172 -1.06253 D26 0.96738 -0.00001 -0.00260 0.00292 0.00033 0.96771 D27 -1.06178 -0.00002 -0.00184 0.00188 0.00003 -1.06174 D28 1.05761 -0.00001 -0.00176 0.00132 -0.00044 1.05718 D29 3.08580 0.00013 -0.00082 0.00243 0.00162 3.08742 D30 0.97451 -0.00001 -0.00146 0.00150 0.00003 0.97454 D31 3.09390 -0.00001 -0.00138 0.00094 -0.00044 3.09346 D32 -1.16109 0.00013 -0.00044 0.00205 0.00162 -1.15948 D33 -3.13953 -0.00001 0.00034 0.00157 0.00191 -3.13762 D34 -1.01918 0.00011 0.00065 0.00294 0.00359 -1.01559 D35 1.02196 -0.00009 -0.00018 0.00092 0.00073 1.02269 D36 1.02182 0.00007 0.00038 0.00254 0.00292 1.02474 D37 -3.14102 0.00019 0.00069 0.00392 0.00460 -3.13642 D38 -1.09988 -0.00001 -0.00014 0.00189 0.00175 -1.09813 D39 -1.01520 -0.00008 -0.00033 0.00125 0.00092 -1.01428 D40 1.10514 0.00004 -0.00002 0.00262 0.00260 1.10774 D41 -3.13690 -0.00016 -0.00085 0.00059 -0.00026 -3.13716 D42 -3.14039 0.00002 -0.00107 0.00190 0.00083 -3.13957 D43 0.01019 0.00010 -0.00231 0.00550 0.00319 0.01338 D44 1.03362 0.00009 -0.00054 0.00196 0.00142 1.03504 D45 -2.09897 0.00017 -0.00178 0.00557 0.00378 -2.09519 D46 -1.02627 -0.00008 -0.00127 0.00133 0.00006 -1.02622 D47 2.12431 0.00000 -0.00251 0.00493 0.00242 2.12674 D48 -3.13800 0.00004 -0.00075 0.00185 0.00110 -3.13690 D49 0.00424 0.00004 -0.00087 0.00208 0.00120 0.00545 D50 -0.00496 -0.00004 0.00043 -0.00158 -0.00115 -0.00611 D51 3.13728 -0.00004 0.00031 -0.00135 -0.00104 3.13624 D52 3.14101 0.00000 -0.00013 0.00017 0.00004 3.14105 D53 -0.00189 -0.00001 0.00001 -0.00021 -0.00020 -0.00209 D54 0.00007 0.00001 -0.00025 0.00040 0.00014 0.00021 D55 3.14036 -0.00001 -0.00012 0.00002 -0.00010 3.14026 Item Value Threshold Converged? Maximum Force 0.003433 0.002500 NO RMS Force 0.000762 0.001667 YES Maximum Displacement 0.044589 0.010000 NO RMS Displacement 0.010780 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206987 0.000000 3 O 1.357089 2.222643 0.000000 4 C 1.550700 2.404780 2.507701 0.000000 5 N 2.481665 2.895161 3.565199 1.468473 0.000000 6 C 2.617036 3.731138 2.887033 1.537147 2.470099 7 C 3.968212 4.954795 4.407958 2.556034 2.982106 8 C 5.169062 6.260577 5.295952 3.924429 4.380921 9 N 6.387790 7.400961 6.660458 5.002749 5.235430 10 C 7.674773 8.724822 7.831555 6.338879 6.575498 11 O 8.665956 9.660485 8.925187 7.257259 7.373710 12 N 7.940776 9.072093 7.861772 6.772167 7.156465 13 H 1.925500 3.019875 0.972205 2.488984 3.641404 14 H 2.114503 2.683241 3.148771 1.098203 2.067122 15 H 2.600005 2.558013 3.861470 2.029604 1.019709 16 H 2.689352 3.132268 3.531739 2.048034 1.021350 17 H 2.816102 3.977128 2.725078 2.167420 3.415947 18 H 2.903779 4.026689 2.894233 2.169531 2.738807 19 H 4.220667 5.099262 4.788332 2.800570 3.356913 20 H 4.243734 5.089699 4.875697 2.750380 2.590723 21 H 5.308270 6.424852 5.296622 4.198441 4.512931 22 H 5.287430 6.428791 5.215904 4.228962 4.991190 23 H 6.467657 7.374601 6.935360 4.982892 5.050490 24 H 8.934134 10.072208 8.814573 7.779390 8.148406 25 H 7.343514 8.510668 7.131161 6.305483 6.802005 6 7 8 9 10 6 C 0.000000 7 C 1.533648 0.000000 8 C 2.553380 1.529906 0.000000 9 N 3.822952 2.447115 1.451476 0.000000 10 C 5.071901 3.790451 2.540276 1.380084 0.000000 11 O 6.103693 4.709234 3.646397 2.281842 1.225187 12 N 5.341083 4.350193 2.855936 2.330663 1.378307 13 H 2.313469 3.825172 4.513663 5.922313 7.026169 14 H 2.151029 2.755283 4.195525 5.101210 6.456117 15 H 3.345667 3.892842 5.345340 6.145768 7.501396 16 H 2.732867 3.396487 4.591448 5.527639 6.796197 17 H 1.100844 2.156284 2.794121 4.123802 5.260448 18 H 1.102172 2.163102 2.762493 4.104392 5.231520 19 H 2.160163 1.098634 2.154405 2.679640 4.007064 20 H 2.152314 1.094750 2.162960 2.687123 4.017481 21 H 2.779583 2.159861 1.102570 2.107683 2.878126 22 H 2.787064 2.163443 1.102670 2.106470 2.873570 23 H 4.055111 2.535968 2.135011 1.010562 2.006941 24 H 6.341272 5.353606 3.863952 3.235420 2.038069 25 H 4.806165 4.066746 2.540667 2.574915 2.119277 11 12 13 14 15 11 O 0.000000 12 N 2.283621 0.000000 13 H 8.155941 6.970303 0.000000 14 H 7.282592 7.015921 3.188512 0.000000 15 H 8.246767 8.135342 4.167251 2.327301 0.000000 16 H 7.646365 7.252585 3.591537 2.922724 1.625157 17 H 6.344499 5.363974 2.001192 2.504262 4.172642 18 H 6.321505 5.321105 2.234599 3.064410 3.668860 19 H 4.777390 4.728486 4.296832 2.547862 4.091847 20 H 4.784168 4.744606 4.413750 3.033927 3.497829 21 H 4.022459 2.867157 4.476734 4.716711 5.526638 22 H 4.021022 2.855250 4.362793 4.413910 5.917754 23 H 2.434274 3.215441 6.298393 4.945768 5.874039 24 H 2.488858 1.008087 7.906742 8.017104 9.128525 25 H 3.205211 1.007403 6.207477 6.639979 7.798285 16 17 18 19 20 16 H 0.000000 17 H 3.712784 0.000000 18 H 2.575789 1.773121 0.000000 19 H 4.018144 2.481217 3.067980 0.000000 20 H 2.949747 3.055661 2.520440 1.761982 0.000000 21 H 4.473729 3.132111 2.531638 3.064057 2.512948 22 H 5.241565 2.574798 3.083440 2.502109 3.071234 23 H 5.459459 4.483292 4.475887 2.519118 2.513639 24 H 8.222970 6.333142 6.288551 5.699280 5.715658 25 H 6.832454 4.738132 4.687553 4.568032 4.586175 21 22 23 24 25 21 H 0.000000 22 H 1.772319 0.000000 23 H 2.861213 2.868739 0.000000 24 H 3.821248 3.810004 4.026954 0.000000 25 H 2.369750 2.353381 3.571105 1.736199 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.646343 0.300914 -0.164479 2 8 0 4.701137 -0.275057 -0.276227 3 8 0 3.622322 1.642074 0.041437 4 6 0 2.305450 -0.476055 -0.219210 5 7 0 2.330577 -1.612952 0.709900 6 6 0 1.034628 0.362941 -0.009650 7 6 0 -0.250409 -0.446463 -0.223249 8 6 0 -1.518296 0.368835 0.038217 9 7 0 -2.697038 -0.450931 -0.174701 10 6 0 -4.018231 -0.074998 -0.041441 11 8 0 -4.941902 -0.854394 -0.242581 12 7 0 -4.223568 1.235786 0.331937 13 1 0 2.705521 1.958703 0.107802 14 1 0 2.273198 -0.902844 -1.230576 15 1 0 3.165406 -2.163478 0.510428 16 1 0 2.451444 -1.268322 1.663723 17 1 0 1.038253 1.212548 -0.709658 18 1 0 1.034510 0.781025 1.010148 19 1 0 -0.273251 -0.821760 -1.255540 20 1 0 -0.228878 -1.322235 0.433286 21 1 0 -1.496203 0.751621 1.071971 22 1 0 -1.535077 1.246190 -0.629501 23 1 0 -2.582402 -1.418105 -0.444274 24 1 0 -5.182784 1.528653 0.433789 25 1 0 -3.488898 1.902659 0.506296 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8953956 0.2598631 0.2437157 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 697.4076100957 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.405044755 A.U. after 11 cycles Convg = 0.6492D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001518566 RMS 0.000278568 Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 7.66D-02 DXMaxT set to 8.02D-01 Eigenvalues --- 0.00228 0.00230 0.00236 0.00736 0.00823 Eigenvalues --- 0.01762 0.02244 0.03057 0.03129 0.03201 Eigenvalues --- 0.03201 0.03402 0.03423 0.03726 0.03975 Eigenvalues --- 0.04549 0.04588 0.04655 0.04741 0.04785 Eigenvalues --- 0.05550 0.05644 0.07183 0.08252 0.08299 Eigenvalues --- 0.09403 0.12167 0.12196 0.12750 0.15749 Eigenvalues --- 0.15976 0.16000 0.16012 0.16021 0.16137 Eigenvalues --- 0.18545 0.19241 0.21666 0.21978 0.21998 Eigenvalues --- 0.22059 0.24578 0.24994 0.25680 0.27389 Eigenvalues --- 0.27427 0.27891 0.29830 0.33740 0.34256 Eigenvalues --- 0.34285 0.34290 0.34330 0.34396 0.34427 Eigenvalues --- 0.34443 0.35756 0.43979 0.44120 0.46619 Eigenvalues --- 0.54994 0.60995 0.61340 0.62424 0.69206 Eigenvalues --- 0.74201 0.76724 0.95112 1.009761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.44928 -0.27995 -0.13862 -0.04803 0.00934 DIIS coeff's: 0.00798 Cosine: 0.859 > 0.500 Length: 1.323 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01987231 RMS(Int)= 0.00023438 Iteration 2 RMS(Cart)= 0.00041550 RMS(Int)= 0.00002198 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002198 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28088 -0.00004 -0.00070 -0.00011 -0.00080 2.28007 R2 2.56453 0.00042 0.00237 0.00271 0.00508 2.56960 R3 2.93040 -0.00060 0.00092 -0.00050 0.00042 2.93082 R4 1.83720 -0.00152 -0.00138 -0.00115 -0.00253 1.83467 R5 2.77501 -0.00035 -0.00101 -0.00148 -0.00249 2.77252 R6 2.90479 0.00009 -0.00004 0.00004 0.00001 2.90479 R7 2.07530 0.00001 0.00013 0.00014 0.00027 2.07557 R8 1.92697 -0.00008 -0.00012 -0.00038 -0.00051 1.92647 R9 1.93007 -0.00014 -0.00002 -0.00054 -0.00057 1.92951 R10 2.89818 -0.00000 0.00084 -0.00073 0.00011 2.89829 R11 2.08029 0.00003 -0.00022 0.00033 0.00011 2.08040 R12 2.08280 -0.00016 -0.00055 -0.00050 -0.00104 2.08176 R13 2.89110 0.00019 0.00004 0.00061 0.00065 2.89176 R14 2.07612 -0.00004 -0.00015 -0.00007 -0.00022 2.07589 R15 2.06878 0.00001 0.00002 0.00009 0.00011 2.06889 R16 2.74289 -0.00060 -0.00141 -0.00044 -0.00186 2.74103 R17 2.08356 0.00002 -0.00021 0.00034 0.00014 2.08369 R18 2.08374 -0.00001 -0.00022 0.00023 0.00001 2.08376 R19 2.60798 -0.00085 -0.00066 -0.00030 -0.00097 2.60701 R20 1.90969 -0.00093 -0.00160 -0.00064 -0.00224 1.90745 R21 2.31527 0.00025 -0.00109 0.00092 -0.00017 2.31510 R22 2.60462 -0.00099 -0.00057 -0.00032 -0.00089 2.60373 R23 1.90501 -0.00093 -0.00155 -0.00062 -0.00217 1.90284 R24 1.90372 -0.00083 -0.00161 -0.00034 -0.00195 1.90177 A1 2.09568 -0.00044 -0.00184 -0.00131 -0.00328 2.09240 A2 2.10983 0.00026 0.00099 0.00152 0.00237 2.11220 A3 2.07740 0.00018 0.00140 -0.00020 0.00106 2.07847 A4 1.92720 0.00007 0.00163 -0.00196 -0.00033 1.92687 A5 1.92920 0.00011 -0.00031 0.00140 0.00110 1.93030 A6 2.02261 -0.00012 -0.00053 -0.00106 -0.00158 2.02103 A7 1.82618 0.00003 0.00056 0.00031 0.00086 1.82704 A8 1.92886 -0.00001 -0.00019 -0.00009 -0.00028 1.92858 A9 1.85699 -0.00002 0.00095 -0.00040 0.00055 1.85754 A10 1.88955 0.00002 -0.00030 -0.00016 -0.00046 1.88909 A11 1.88412 0.00009 0.00060 0.00057 0.00117 1.88529 A12 1.90886 -0.00010 -0.00021 -0.00057 -0.00078 1.90808 A13 1.84208 0.00000 0.00068 -0.00061 0.00007 1.84215 A14 1.96674 0.00010 0.00092 -0.00035 0.00057 1.96731 A15 1.90904 0.00006 -0.00020 0.00144 0.00125 1.91029 A16 1.91057 -0.00010 -0.00001 -0.00084 -0.00085 1.90972 A17 1.89812 -0.00012 -0.00081 -0.00107 -0.00187 1.89625 A18 1.90601 0.00004 -0.00012 0.00069 0.00057 1.90658 A19 1.87088 0.00002 0.00016 0.00015 0.00032 1.87121 A20 1.97071 -0.00025 -0.00030 -0.00175 -0.00204 1.96867 A21 1.90559 0.00008 -0.00014 0.00088 0.00074 1.90633 A22 1.89884 0.00007 0.00012 -0.00018 -0.00006 1.89879 A23 1.90223 0.00009 0.00017 0.00091 0.00108 1.90331 A24 1.91784 0.00006 -0.00037 0.00022 -0.00015 1.91769 A25 1.86568 -0.00004 0.00056 0.00001 0.00057 1.86625 A26 1.92513 0.00019 0.00074 0.00041 0.00115 1.92628 A27 1.90566 -0.00009 -0.00030 -0.00084 -0.00115 1.90452 A28 1.91043 -0.00007 -0.00053 -0.00079 -0.00133 1.90909 A29 1.92825 -0.00003 0.00009 0.00119 0.00129 1.92954 A30 1.92644 -0.00007 -0.00004 0.00010 0.00006 1.92650 A31 1.86693 0.00006 0.00000 -0.00011 -0.00011 1.86682 A32 2.22614 -0.00002 -0.00080 0.00012 -0.00069 2.22546 A33 2.08007 -0.00012 -0.00043 -0.00036 -0.00079 2.07927 A34 1.97693 0.00014 0.00121 0.00019 0.00140 1.97833 A35 2.13246 -0.00023 0.00004 -0.00025 -0.00021 2.13225 A36 2.01289 0.00052 -0.00009 0.00055 0.00046 2.01335 A37 2.13784 -0.00029 0.00005 -0.00030 -0.00025 2.13759 A38 2.03243 0.00021 0.00126 0.00074 0.00200 2.03443 A39 2.17461 -0.00023 -0.00135 -0.00083 -0.00218 2.17243 A40 2.07615 0.00002 0.00009 0.00009 0.00018 2.07633 D1 3.13879 0.00010 -0.00381 0.00327 -0.00053 3.13826 D2 -0.02782 0.00010 0.00442 0.00392 0.00832 -0.01950 D3 0.88994 -0.00027 -0.00595 -0.03169 -0.03763 0.85231 D4 3.10144 -0.00028 -0.00691 -0.03144 -0.03835 3.06309 D5 -1.10261 -0.00030 -0.00720 -0.03203 -0.03922 -1.14184 D6 -2.22643 -0.00025 -0.01419 -0.03230 -0.04650 -2.27293 D7 -0.01493 -0.00027 -0.01515 -0.03206 -0.04722 -0.06214 D8 2.06420 -0.00029 -0.01544 -0.03264 -0.04809 2.01611 D9 -0.92151 -0.00004 -0.00288 0.00347 0.00058 -0.92093 D10 1.07447 -0.00004 -0.00187 0.00276 0.00089 1.07536 D11 3.09903 0.00004 -0.00180 0.00383 0.00204 3.10107 D12 -1.18817 0.00005 -0.00079 0.00312 0.00234 -1.18583 D13 1.05147 0.00004 -0.00187 0.00429 0.00242 1.05389 D14 3.04745 0.00004 -0.00086 0.00358 0.00272 3.05017 D15 3.03670 -0.00002 0.00401 0.02156 0.02557 3.06227 D16 0.92321 0.00003 0.00456 0.02213 0.02670 0.94991 D17 -1.12187 0.00003 0.00447 0.02160 0.02608 -1.09579 D18 -1.03480 0.00002 0.00299 0.02255 0.02554 -1.00926 D19 3.13489 0.00007 0.00355 0.02312 0.02667 -3.12163 D20 1.08981 0.00007 0.00345 0.02259 0.02605 1.11586 D21 0.99259 0.00000 0.00385 0.02193 0.02578 1.01837 D22 -1.12090 0.00005 0.00440 0.02251 0.02691 -1.09399 D23 3.11721 0.00005 0.00431 0.02198 0.02629 -3.13969 D24 3.10173 -0.00005 0.00053 -0.00206 -0.00153 3.10020 D25 -1.06253 -0.00004 0.00045 -0.00144 -0.00100 -1.06353 D26 0.96771 -0.00001 0.00111 -0.00105 0.00006 0.96777 D27 -1.06174 0.00001 0.00032 -0.00121 -0.00089 -1.06264 D28 1.05718 0.00002 0.00023 -0.00059 -0.00035 1.05682 D29 3.08742 0.00005 0.00090 -0.00019 0.00070 3.08812 D30 0.97454 -0.00001 -0.00000 -0.00124 -0.00124 0.97330 D31 3.09346 -0.00000 -0.00008 -0.00062 -0.00070 3.09276 D32 -1.15948 0.00003 0.00058 -0.00023 0.00036 -1.15912 D33 -3.13762 0.00000 0.00082 0.00070 0.00152 -3.13610 D34 -1.01559 0.00003 0.00121 0.00189 0.00311 -1.01249 D35 1.02269 0.00001 0.00074 0.00083 0.00157 1.02427 D36 1.02474 -0.00001 0.00107 0.00009 0.00117 1.02591 D37 -3.13642 0.00003 0.00147 0.00129 0.00276 -3.13366 D38 -1.09813 0.00001 0.00099 0.00023 0.00122 -1.09691 D39 -1.01428 -0.00004 0.00052 -0.00057 -0.00006 -1.01434 D40 1.10774 -0.00001 0.00091 0.00063 0.00153 1.10927 D41 -3.13716 -0.00002 0.00044 -0.00044 -0.00000 -3.13716 D42 -3.13957 0.00001 0.00097 0.00164 0.00261 -3.13696 D43 0.01338 0.00009 0.00268 0.00711 0.00979 0.02317 D44 1.03504 0.00001 0.00080 0.00164 0.00244 1.03749 D45 -2.09519 0.00009 0.00251 0.00712 0.00962 -2.08557 D46 -1.02622 0.00000 0.00076 0.00098 0.00174 -1.02448 D47 2.12674 0.00008 0.00247 0.00645 0.00891 2.13565 D48 -3.13690 0.00004 0.00090 0.00260 0.00350 -3.13340 D49 0.00545 0.00004 0.00097 0.00261 0.00358 0.00902 D50 -0.00611 -0.00004 -0.00073 -0.00260 -0.00334 -0.00944 D51 3.13624 -0.00004 -0.00066 -0.00260 -0.00326 3.13298 D52 3.14105 0.00000 0.00010 0.00014 0.00024 3.14129 D53 -0.00209 -0.00001 -0.00009 -0.00054 -0.00062 -0.00271 D54 0.00021 0.00000 0.00017 0.00015 0.00032 0.00053 D55 3.14026 -0.00001 -0.00002 -0.00053 -0.00055 3.13971 Item Value Threshold Converged? Maximum Force 0.001519 0.002500 YES RMS Force 0.000279 0.001667 YES Maximum Displacement 0.128311 0.010000 NO RMS Displacement 0.019841 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206563 0.000000 3 O 1.359776 2.222561 0.000000 4 C 1.550922 2.406211 2.510938 0.000000 5 N 2.481727 2.883720 3.584522 1.467157 0.000000 6 C 2.615930 3.729972 2.888629 1.537150 2.468797 7 C 3.969176 4.957410 4.410116 2.556572 2.967555 8 C 5.167190 6.259354 5.294644 3.923959 4.370306 9 N 6.388048 7.403419 6.660048 5.003726 5.220475 10 C 7.672808 8.724837 7.828168 6.338567 6.561513 11 O 8.666033 9.663544 8.923421 7.258253 7.357312 12 N 7.934974 9.066791 7.854413 6.769693 7.146946 13 H 1.926651 3.018867 0.970866 2.492395 3.667641 14 H 2.115469 2.700371 3.135337 1.098345 2.066505 15 H 2.600864 2.547969 3.878830 2.029075 1.019442 16 H 2.689181 3.110128 3.564630 2.046113 1.021050 17 H 2.826742 3.992686 2.729968 2.168383 3.415157 18 H 2.889643 4.005265 2.891361 2.168498 2.748842 19 H 4.231113 5.118497 4.793273 2.802294 3.335449 20 H 4.238536 5.081346 4.877151 2.751063 2.574329 21 H 5.295739 6.407329 5.289217 4.194631 4.507039 22 H 5.289451 6.435211 5.214056 4.227275 4.980681 23 H 6.470210 7.380699 6.937031 4.984853 5.029690 24 H 8.926459 10.065018 8.804694 7.775625 8.138078 25 H 7.334174 8.500787 7.120856 6.300057 6.793764 6 7 8 9 10 6 C 0.000000 7 C 1.533708 0.000000 8 C 2.551986 1.530252 0.000000 9 N 3.821889 2.447584 1.450492 0.000000 10 C 5.069334 3.790164 2.538503 1.379572 0.000000 11 O 6.101854 4.709214 3.644589 2.281177 1.225097 12 N 5.337063 4.349424 2.854403 2.330172 1.377837 13 H 2.317756 3.828154 4.514235 5.922382 7.023479 14 H 2.150791 2.767213 4.203683 5.116204 6.468871 15 H 3.344906 3.882973 5.337595 6.135200 7.491206 16 H 2.729623 3.372223 4.570974 5.498368 6.768046 17 H 1.100902 2.154989 2.791010 4.120697 5.255098 18 H 1.101620 2.163165 2.760288 4.101774 5.227414 19 H 2.160675 1.098515 2.155416 2.682011 4.008315 20 H 2.152369 1.094809 2.163199 2.687991 4.018453 21 H 2.775325 2.159372 1.102642 2.107797 2.878272 22 H 2.784735 2.162773 1.102677 2.105662 2.871170 23 H 4.054235 2.535657 2.132686 1.009378 2.006462 24 H 6.335767 5.351885 3.861282 3.234529 2.037950 25 H 4.799883 4.063765 2.537497 2.572257 2.116798 11 12 13 14 15 11 O 0.000000 12 N 2.282968 0.000000 13 H 8.154125 6.964809 0.000000 14 H 7.299828 7.021462 3.166707 0.000000 15 H 8.234973 8.127981 4.188617 2.328414 0.000000 16 H 7.613134 7.232987 3.637642 2.921654 1.624748 17 H 6.340451 5.355872 1.996387 2.494597 4.172569 18 H 6.317318 5.316764 2.248205 3.063470 3.675379 19 H 4.779986 4.727534 4.294731 2.561683 4.076629 20 H 4.784685 4.746299 4.421445 3.053202 3.487119 21 H 4.021499 2.869555 4.478462 4.721222 5.521469 22 H 4.019562 2.850937 4.357210 4.414566 5.909539 23 H 2.434414 3.214358 6.299479 4.967285 5.859354 24 H 2.489474 1.006937 7.898730 8.021603 9.120336 25 H 3.202913 1.006372 6.199925 6.638812 7.791069 16 17 18 19 20 16 H 0.000000 17 H 3.716778 0.000000 18 H 2.584361 1.772936 0.000000 19 H 3.990724 2.480119 3.068103 0.000000 20 H 2.914403 3.054810 2.520524 1.762305 0.000000 21 H 4.456911 3.126546 2.526197 3.064230 2.512806 22 H 5.226931 2.570223 3.080714 2.501681 3.070778 23 H 5.420769 4.482114 4.471722 2.524342 2.511161 24 H 8.202264 6.323314 6.282394 5.697727 5.716647 25 H 6.817607 4.727315 4.682184 4.563754 4.586095 21 22 23 24 25 21 H 0.000000 22 H 1.772313 0.000000 23 H 2.857280 2.869028 0.000000 24 H 3.821876 3.804623 4.026091 0.000000 25 H 2.372314 2.346199 3.567439 1.734413 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.646697 0.302382 -0.147170 2 8 0 4.704482 -0.273604 -0.218756 3 8 0 3.619811 1.650105 0.031459 4 6 0 2.306642 -0.473544 -0.234075 5 7 0 2.319289 -1.628432 0.670703 6 6 0 1.034471 0.362720 -0.021768 7 6 0 -0.249811 -0.448886 -0.231950 8 6 0 -1.516874 0.366476 0.035270 9 7 0 -2.696643 -0.451683 -0.171344 10 6 0 -4.016093 -0.072936 -0.034150 11 8 0 -4.941729 -0.852083 -0.226483 12 7 0 -4.218105 1.239813 0.332339 13 1 0 2.703360 1.968650 0.066483 14 1 0 2.285270 -0.878744 -1.254720 15 1 0 3.156125 -2.175642 0.471889 16 1 0 2.427175 -1.303019 1.632478 17 1 0 1.032821 1.211941 -0.722345 18 1 0 1.036900 0.780901 0.997390 19 1 0 -0.275811 -0.823976 -1.264117 20 1 0 -0.225180 -1.324431 0.424877 21 1 0 -1.488110 0.750403 1.068514 22 1 0 -1.535668 1.243189 -0.633248 23 1 0 -2.583493 -1.420098 -0.432525 24 1 0 -5.174777 1.535882 0.437440 25 1 0 -3.481106 1.904451 0.499293 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8960907 0.2602759 0.2437554 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 697.5835301353 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.405133562 A.U. after 11 cycles Convg = 0.8878D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001369835 RMS 0.000210665 Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.98D+00 RLast= 1.34D-01 DXMaxT set to 8.02D-01 Eigenvalues --- 0.00103 0.00230 0.00233 0.00371 0.00747 Eigenvalues --- 0.01762 0.02240 0.03058 0.03130 0.03200 Eigenvalues --- 0.03201 0.03404 0.03433 0.03713 0.03978 Eigenvalues --- 0.04437 0.04583 0.04670 0.04750 0.04829 Eigenvalues --- 0.05546 0.05673 0.07197 0.08270 0.08289 Eigenvalues --- 0.09472 0.12178 0.12224 0.12755 0.15640 Eigenvalues --- 0.16000 0.16005 0.16018 0.16100 0.16249 Eigenvalues --- 0.18468 0.19404 0.21522 0.21989 0.22058 Eigenvalues --- 0.22193 0.24662 0.24994 0.25936 0.27430 Eigenvalues --- 0.27534 0.27934 0.32151 0.34237 0.34285 Eigenvalues --- 0.34296 0.34322 0.34376 0.34403 0.34428 Eigenvalues --- 0.35760 0.36862 0.44033 0.44326 0.46882 Eigenvalues --- 0.55101 0.61066 0.61346 0.66253 0.69922 Eigenvalues --- 0.74841 0.95081 0.97061 1.059971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.75050 0.63725 -0.83901 -0.48648 -0.08690 DIIS coeff's: 0.01043 0.01422 Cosine: 0.711 > 0.500 Length: 0.904 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.06272782 RMS(Int)= 0.00284470 Iteration 2 RMS(Cart)= 0.00499221 RMS(Int)= 0.00011232 Iteration 3 RMS(Cart)= 0.00002632 RMS(Int)= 0.00011132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011132 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28007 0.00028 -0.00327 -0.00022 -0.00350 2.27658 R2 2.56960 -0.00137 0.01399 0.00521 0.01919 2.58880 R3 2.93082 -0.00069 0.00556 -0.00178 0.00378 2.93460 R4 1.83467 -0.00025 -0.00394 -0.00246 -0.00640 1.82827 R5 2.77252 0.00003 -0.00477 -0.00365 -0.00842 2.76410 R6 2.90479 0.00038 -0.00054 0.00146 0.00092 2.90571 R7 2.07557 0.00011 0.00065 0.00091 0.00156 2.07713 R8 1.92647 0.00007 -0.00086 -0.00062 -0.00147 1.92499 R9 1.92951 0.00008 -0.00057 -0.00086 -0.00142 1.92808 R10 2.89829 0.00007 0.00192 -0.00113 0.00079 2.89907 R11 2.08040 0.00002 -0.00041 0.00076 0.00036 2.08076 R12 2.08176 0.00009 -0.00219 -0.00078 -0.00297 2.07879 R13 2.89176 0.00012 0.00008 0.00157 0.00165 2.89341 R14 2.07589 -0.00001 -0.00050 -0.00017 -0.00066 2.07523 R15 2.06889 -0.00011 0.00018 -0.00018 0.00000 2.06889 R16 2.74103 -0.00002 -0.00405 -0.00087 -0.00492 2.73611 R17 2.08369 0.00003 -0.00029 0.00079 0.00050 2.08419 R18 2.08376 0.00001 -0.00039 0.00047 0.00009 2.08385 R19 2.60701 -0.00038 -0.00080 -0.00080 -0.00161 2.60541 R20 1.90745 0.00011 -0.00471 -0.00093 -0.00564 1.90181 R21 2.31510 0.00056 -0.00324 0.00207 -0.00118 2.31392 R22 2.60373 -0.00057 -0.00022 -0.00109 -0.00132 2.60242 R23 1.90284 0.00008 -0.00454 -0.00094 -0.00549 1.89735 R24 1.90177 0.00012 -0.00453 -0.00039 -0.00492 1.89685 A1 2.09240 0.00036 -0.00779 -0.00078 -0.00922 2.08319 A2 2.11220 -0.00001 0.00554 0.00323 0.00812 2.12032 A3 2.07847 -0.00035 0.00387 -0.00224 0.00098 2.07945 A4 1.92687 0.00000 0.00052 -0.00458 -0.00405 1.92282 A5 1.93030 0.00002 0.00050 0.00263 0.00314 1.93344 A6 2.02103 -0.00028 -0.00291 -0.00371 -0.00662 2.01441 A7 1.82704 0.00002 0.00114 0.00022 0.00134 1.82839 A8 1.92858 0.00027 -0.00021 0.00177 0.00156 1.93015 A9 1.85754 -0.00007 0.00306 -0.00043 0.00262 1.86016 A10 1.88909 0.00003 -0.00101 -0.00045 -0.00148 1.88761 A11 1.88529 -0.00008 0.00259 -0.00009 0.00250 1.88779 A12 1.90808 0.00003 -0.00064 -0.00166 -0.00230 1.90578 A13 1.84215 -0.00006 0.00146 -0.00299 -0.00154 1.84062 A14 1.96731 0.00029 0.00228 0.00086 0.00313 1.97044 A15 1.91029 -0.00014 0.00044 0.00146 0.00190 1.91219 A16 1.90972 -0.00006 -0.00022 -0.00102 -0.00125 1.90847 A17 1.89625 -0.00010 -0.00349 -0.00356 -0.00705 1.88920 A18 1.90658 -0.00002 0.00021 0.00273 0.00294 1.90952 A19 1.87121 0.00002 0.00069 -0.00055 0.00015 1.87136 A20 1.96867 -0.00009 -0.00226 -0.00341 -0.00567 1.96300 A21 1.90633 0.00005 -0.00003 0.00187 0.00184 1.90817 A22 1.89879 0.00006 0.00020 0.00044 0.00064 1.89943 A23 1.90331 0.00000 0.00115 0.00139 0.00255 1.90585 A24 1.91769 0.00004 -0.00072 0.00103 0.00031 1.91800 A25 1.86625 -0.00007 0.00188 -0.00122 0.00065 1.86690 A26 1.92628 -0.00000 0.00202 0.00061 0.00263 1.92891 A27 1.90452 0.00001 -0.00175 -0.00135 -0.00313 1.90139 A28 1.90909 0.00007 -0.00241 -0.00098 -0.00340 1.90569 A29 1.92954 -0.00001 0.00205 0.00238 0.00444 1.93397 A30 1.92650 -0.00007 0.00055 -0.00058 -0.00002 1.92647 A31 1.86682 0.00000 -0.00060 -0.00015 -0.00076 1.86606 A32 2.22546 0.00014 -0.00276 0.00097 -0.00190 2.22355 A33 2.07927 -0.00006 -0.00087 -0.00095 -0.00193 2.07734 A34 1.97833 -0.00008 0.00353 -0.00025 0.00317 1.98150 A35 2.13225 -0.00020 0.00155 -0.00116 0.00039 2.13264 A36 2.01335 0.00037 -0.00310 0.00220 -0.00090 2.01245 A37 2.13759 -0.00018 0.00155 -0.00104 0.00051 2.13809 A38 2.03443 -0.00005 0.00397 0.00090 0.00486 2.03929 A39 2.17243 0.00004 -0.00439 -0.00107 -0.00546 2.16696 A40 2.07633 0.00001 0.00042 0.00017 0.00059 2.07692 D1 3.13826 0.00016 -0.00787 0.00159 -0.00603 3.13223 D2 -0.01950 0.00004 0.01621 0.01672 0.03267 0.01317 D3 0.85231 -0.00047 -0.05290 -0.09079 -0.14360 0.70871 D4 3.06309 -0.00031 -0.05513 -0.08909 -0.14415 2.91894 D5 -1.14184 -0.00041 -0.05726 -0.09162 -0.14880 -1.29064 D6 -2.27293 -0.00036 -0.07686 -0.10606 -0.18299 -2.45592 D7 -0.06214 -0.00019 -0.07910 -0.10436 -0.18354 -0.24568 D8 2.01611 -0.00030 -0.08123 -0.10688 -0.18819 1.82792 D9 -0.92093 0.00004 -0.00730 0.01443 0.00712 -0.91380 D10 1.07536 -0.00005 -0.00455 0.01001 0.00545 1.08081 D11 3.10107 0.00018 -0.00369 0.01587 0.01219 3.11326 D12 -1.18583 0.00009 -0.00093 0.01145 0.01053 -1.17530 D13 1.05389 0.00004 -0.00410 0.01573 0.01163 1.06551 D14 3.05017 -0.00005 -0.00134 0.01131 0.00996 3.06013 D15 3.06227 -0.00015 0.02511 0.02075 0.04587 3.10814 D16 0.94991 -0.00012 0.02774 0.02368 0.05142 1.00133 D17 -1.09579 -0.00003 0.02676 0.02409 0.05085 -1.04494 D18 -1.00926 -0.00012 0.02324 0.02289 0.04613 -0.96314 D19 -3.12163 -0.00009 0.02586 0.02582 0.05167 -3.06995 D20 1.11586 0.00001 0.02488 0.02622 0.05111 1.16697 D21 1.01837 -0.00003 0.02619 0.02308 0.04927 1.06765 D22 -1.09399 0.00000 0.02882 0.02601 0.05482 -1.03917 D23 -3.13969 0.00009 0.02784 0.02642 0.05426 -3.08543 D24 3.10020 0.00008 0.00140 0.00399 0.00539 3.10559 D25 -1.06353 0.00007 0.00133 0.00481 0.00615 -1.05738 D26 0.96777 0.00004 0.00368 0.00463 0.00831 0.97608 D27 -1.06264 0.00003 0.00099 0.00392 0.00491 -1.05772 D28 1.05682 0.00001 0.00093 0.00474 0.00568 1.06250 D29 3.08812 -0.00001 0.00328 0.00456 0.00783 3.09596 D30 0.97330 -0.00002 -0.00001 0.00278 0.00277 0.97607 D31 3.09276 -0.00003 -0.00007 0.00360 0.00353 3.09629 D32 -1.15912 -0.00006 0.00227 0.00342 0.00569 -1.15343 D33 -3.13610 -0.00003 0.00338 -0.00014 0.00324 -3.13287 D34 -1.01249 -0.00004 0.00607 0.00233 0.00839 -1.00410 D35 1.02427 0.00001 0.00297 0.00083 0.00381 1.02807 D36 1.02591 -0.00003 0.00410 -0.00124 0.00287 1.02878 D37 -3.13366 -0.00004 0.00679 0.00123 0.00802 -3.12564 D38 -1.09691 0.00001 0.00370 -0.00027 0.00344 -1.09347 D39 -1.01434 0.00002 0.00159 -0.00117 0.00042 -1.01392 D40 1.10927 0.00002 0.00428 0.00131 0.00557 1.11484 D41 -3.13716 0.00007 0.00118 -0.00020 0.00099 -3.13617 D42 -3.13696 -0.00001 0.00495 0.00416 0.00914 -3.12782 D43 0.02317 0.00008 0.01568 0.02080 0.03646 0.05963 D44 1.03749 -0.00002 0.00450 0.00389 0.00840 1.04589 D45 -2.08557 0.00007 0.01523 0.02053 0.03572 -2.04985 D46 -1.02448 0.00003 0.00361 0.00295 0.00659 -1.01789 D47 2.13565 0.00012 0.01433 0.01959 0.03391 2.16956 D48 -3.13340 0.00003 0.00542 0.00756 0.01301 -3.12039 D49 0.00902 0.00005 0.00575 0.00819 0.01397 0.02299 D50 -0.00944 -0.00005 -0.00479 -0.00827 -0.01309 -0.02253 D51 3.13298 -0.00004 -0.00446 -0.00764 -0.01213 3.12085 D52 3.14129 -0.00001 0.00049 -0.00012 0.00036 -3.14153 D53 -0.00271 -0.00003 -0.00075 -0.00218 -0.00293 -0.00565 D54 0.00053 0.00000 0.00082 0.00050 0.00133 0.00186 D55 3.13971 -0.00001 -0.00041 -0.00156 -0.00197 3.13774 Item Value Threshold Converged? Maximum Force 0.001370 0.002500 YES RMS Force 0.000211 0.001667 YES Maximum Displacement 0.394698 0.010000 NO RMS Displacement 0.062283 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.204714 0.000000 3 O 1.369932 2.224024 0.000000 4 C 1.552925 2.411869 2.521982 0.000000 5 N 2.482471 2.843919 3.651959 1.462698 0.000000 6 C 2.612593 3.720861 2.903697 1.537637 2.466918 7 C 3.971497 4.960517 4.421641 2.559987 2.946065 8 C 5.160658 6.247938 5.299818 3.924210 4.359152 9 N 6.387101 7.403016 6.664701 5.008018 5.203661 10 C 7.666090 8.717062 7.826086 6.339855 6.548302 11 O 8.665036 9.664931 8.924400 7.263560 7.340339 12 N 7.915179 9.040459 7.841238 6.762485 7.140639 13 H 1.930468 3.016181 0.967480 2.500332 3.755775 14 H 2.118829 2.764683 3.075498 1.099172 2.065230 15 H 2.600485 2.513721 3.930532 2.026343 1.018662 16 H 2.690296 3.029182 3.687199 2.040038 1.020297 17 H 2.844970 4.027552 2.719894 2.170351 3.412492 18 H 2.860212 3.937654 2.933744 2.166838 2.770301 19 H 4.249714 5.165348 4.786196 2.804979 3.294397 20 H 4.234433 5.060637 4.907025 2.759419 2.557246 21 H 5.267689 6.352580 5.300888 4.188259 4.507400 22 H 5.285378 6.440240 5.198377 4.221074 4.964232 23 H 6.476008 7.391860 6.945881 4.992497 4.999234 24 H 8.901371 10.032980 8.784529 7.765022 8.130411 25 H 7.303655 8.460230 7.100262 6.283367 6.786326 6 7 8 9 10 6 C 0.000000 7 C 1.534124 0.000000 8 C 2.548239 1.531127 0.000000 9 N 3.818868 2.448433 1.447888 0.000000 10 C 5.062811 3.789513 2.534206 1.378723 0.000000 11 O 6.097410 4.709598 3.640186 2.280132 1.224475 12 N 5.324224 4.345379 2.848485 2.328201 1.377140 13 H 2.346443 3.843581 4.530885 5.932017 7.028171 14 H 2.150719 2.792869 4.218810 5.146810 6.493373 15 H 3.343799 3.872333 5.332607 6.129562 7.487844 16 H 2.720659 3.326790 4.537451 5.449523 6.724434 17 H 1.101090 2.150244 2.777491 4.107851 5.235462 18 H 1.100049 2.164525 2.758264 4.097937 5.221225 19 H 2.162134 1.098164 2.157799 2.687401 4.010635 20 H 2.153207 1.094811 2.164194 2.690102 4.021908 21 H 2.763737 2.158021 1.102905 2.108875 2.880559 22 H 2.778376 2.161066 1.102724 2.103412 2.864283 23 H 4.052056 2.535002 2.126758 1.006393 2.005406 24 H 6.318928 5.345536 3.852471 3.231853 2.037963 25 H 4.779785 4.052642 2.526232 2.563991 2.111007 11 12 13 14 15 11 O 0.000000 12 N 2.282128 0.000000 13 H 8.158536 6.964160 0.000000 14 H 7.336295 7.024710 3.068866 0.000000 15 H 8.231048 8.126400 4.250525 2.333191 0.000000 16 H 7.559042 7.207214 3.804626 2.919133 1.622580 17 H 6.325460 5.323864 1.949226 2.474965 4.171027 18 H 6.309847 5.309756 2.363695 3.061175 3.687660 19 H 4.787198 4.720711 4.261285 2.588741 4.051256 20 H 4.786529 4.751385 4.472599 3.099065 3.483734 21 H 4.019612 2.877732 4.530504 4.728876 5.522721 22 H 4.016021 2.834101 4.333037 4.409472 5.897102 23 H 2.435611 3.211131 6.308470 5.016433 5.845902 24 H 2.492241 1.004035 7.891306 8.021823 9.117559 25 H 3.197669 1.003768 6.196049 6.623708 7.784728 16 17 18 19 20 16 H 0.000000 17 H 3.720799 0.000000 18 H 2.600683 1.771924 0.000000 19 H 3.933772 2.478028 3.069253 0.000000 20 H 2.852594 3.052033 2.520842 1.762448 0.000000 21 H 4.434035 3.105011 2.515595 3.064448 2.513449 22 H 5.200652 2.552100 3.078346 2.500260 3.069842 23 H 5.347458 4.477862 4.461082 2.541140 2.501642 24 H 8.174745 6.286340 6.270511 5.689599 5.720214 25 H 6.799167 4.685631 4.672546 4.546310 4.585976 21 22 23 24 25 21 H 0.000000 22 H 1.772064 0.000000 23 H 2.844830 2.872537 0.000000 24 H 3.824937 3.785115 4.023927 0.000000 25 H 2.381537 2.319042 3.556678 1.729970 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.643713 0.309994 -0.099308 2 8 0 4.702053 -0.262566 -0.040775 3 8 0 3.616437 1.678495 -0.042941 4 6 0 2.309591 -0.466724 -0.267844 5 7 0 2.307901 -1.678891 0.550774 6 6 0 1.032636 0.353738 -0.021766 7 6 0 -0.250306 -0.456150 -0.249092 8 6 0 -1.514668 0.354977 0.047234 9 7 0 -2.697433 -0.451602 -0.169280 10 6 0 -4.012765 -0.065759 -0.021280 11 8 0 -4.944259 -0.837730 -0.210274 12 7 0 -4.202971 1.246404 0.350964 13 1 0 2.705304 1.997002 -0.109325 14 1 0 2.308049 -0.796396 -1.316410 15 1 0 3.153641 -2.205916 0.339491 16 1 0 2.387657 -1.419530 1.534327 17 1 0 1.016408 1.222292 -0.698338 18 1 0 1.041931 0.742584 1.007224 19 1 0 -0.280545 -0.804627 -1.290059 20 1 0 -0.222433 -1.347777 0.385601 21 1 0 -1.472223 0.716602 1.088303 22 1 0 -1.533743 1.246420 -0.601584 23 1 0 -2.588710 -1.419403 -0.422987 24 1 0 -5.152458 1.552108 0.465447 25 1 0 -3.458400 1.899201 0.515345 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8775478 0.2611686 0.2437569 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 697.7491901463 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.405340540 A.U. after 13 cycles Convg = 0.3709D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007786778 RMS 0.001006098 Step number 8 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 4.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00058 0.00230 0.00232 0.00377 0.00747 Eigenvalues --- 0.01764 0.02243 0.03058 0.03130 0.03200 Eigenvalues --- 0.03201 0.03402 0.03458 0.03737 0.03988 Eigenvalues --- 0.04466 0.04571 0.04676 0.04752 0.04868 Eigenvalues --- 0.05580 0.05705 0.07165 0.08229 0.08307 Eigenvalues --- 0.09504 0.12138 0.12237 0.12771 0.15644 Eigenvalues --- 0.15999 0.16009 0.16023 0.16105 0.16395 Eigenvalues --- 0.18438 0.19414 0.21722 0.21983 0.22064 Eigenvalues --- 0.22198 0.24665 0.24994 0.25950 0.27435 Eigenvalues --- 0.27546 0.27957 0.32173 0.34233 0.34286 Eigenvalues --- 0.34295 0.34327 0.34377 0.34405 0.34432 Eigenvalues --- 0.35790 0.37079 0.44033 0.44358 0.47136 Eigenvalues --- 0.55123 0.61066 0.61347 0.66700 0.70002 Eigenvalues --- 0.74845 0.95087 0.99888 1.563841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.248 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.04362 0.42349 -0.36758 -0.09953 Cosine: 0.894 > 0.710 Length: 1.021 GDIIS step was calculated using 4 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.05385566 RMS(Int)= 0.00224462 Iteration 2 RMS(Cart)= 0.00380713 RMS(Int)= 0.00004937 Iteration 3 RMS(Cart)= 0.00001490 RMS(Int)= 0.00004862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004862 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27658 0.00178 -0.00046 -0.00109 -0.00155 2.27503 R2 2.58880 -0.00779 0.00305 0.00686 0.00990 2.59870 R3 2.93460 -0.00137 0.00021 0.00068 0.00089 2.93550 R4 1.82827 0.00301 -0.00181 -0.00235 -0.00416 1.82411 R5 2.76410 0.00102 -0.00162 -0.00423 -0.00586 2.75824 R6 2.90571 0.00090 0.00001 0.00180 0.00180 2.90751 R7 2.07713 0.00028 0.00019 0.00146 0.00165 2.07878 R8 1.92499 0.00052 -0.00037 -0.00034 -0.00072 1.92427 R9 1.92808 0.00055 -0.00039 -0.00028 -0.00067 1.92741 R10 2.89907 -0.00003 0.00002 0.00018 0.00021 2.89928 R11 2.08076 0.00003 0.00006 0.00024 0.00030 2.08106 R12 2.07879 0.00057 -0.00070 -0.00132 -0.00202 2.07677 R13 2.89341 -0.00006 0.00038 0.00072 0.00110 2.89451 R14 2.07523 0.00011 -0.00017 -0.00027 -0.00044 2.07479 R15 2.06889 -0.00021 0.00008 -0.00002 0.00006 2.06895 R16 2.73611 0.00146 -0.00121 -0.00164 -0.00285 2.73326 R17 2.08419 0.00004 0.00009 0.00026 0.00035 2.08454 R18 2.08385 -0.00001 0.00001 -0.00012 -0.00010 2.08374 R19 2.60541 0.00069 -0.00085 -0.00097 -0.00182 2.60359 R20 1.90181 0.00278 -0.00157 -0.00156 -0.00313 1.89868 R21 2.31392 0.00166 0.00007 0.00011 0.00018 2.31410 R22 2.60242 0.00021 -0.00077 -0.00118 -0.00195 2.60046 R23 1.89735 0.00268 -0.00153 -0.00157 -0.00310 1.89425 R24 1.89685 0.00253 -0.00131 -0.00131 -0.00262 1.89423 A1 2.08319 0.00234 -0.00274 -0.00296 -0.00593 2.07726 A2 2.12032 -0.00064 0.00185 0.00454 0.00615 2.12647 A3 2.07945 -0.00169 0.00111 -0.00191 -0.00103 2.07842 A4 1.92282 0.00021 -0.00033 -0.00115 -0.00149 1.92133 A5 1.93344 0.00011 0.00074 0.00288 0.00360 1.93705 A6 2.01441 -0.00034 -0.00118 -0.00409 -0.00526 2.00915 A7 1.82839 -0.00010 0.00092 0.00129 0.00218 1.83057 A8 1.93015 0.00033 -0.00029 0.00045 0.00016 1.93031 A9 1.86016 -0.00010 0.00040 0.00145 0.00183 1.86199 A10 1.88761 0.00008 -0.00042 -0.00166 -0.00208 1.88554 A11 1.88779 -0.00026 0.00068 0.00044 0.00112 1.88891 A12 1.90578 0.00017 -0.00057 -0.00233 -0.00289 1.90289 A13 1.84062 -0.00022 0.00005 -0.00309 -0.00304 1.83758 A14 1.97044 0.00002 0.00052 0.00124 0.00176 1.97220 A15 1.91219 -0.00010 0.00072 0.00210 0.00282 1.91501 A16 1.90847 0.00013 -0.00055 -0.00003 -0.00058 1.90789 A17 1.88920 0.00004 -0.00120 -0.00435 -0.00555 1.88365 A18 1.90952 0.00007 0.00028 0.00246 0.00273 1.91225 A19 1.87136 -0.00016 0.00022 -0.00159 -0.00137 1.86999 A20 1.96300 0.00038 -0.00150 -0.00215 -0.00365 1.95934 A21 1.90817 -0.00003 0.00044 0.00116 0.00161 1.90978 A22 1.89943 -0.00002 0.00010 0.00107 0.00116 1.90058 A23 1.90585 -0.00021 0.00073 0.00073 0.00146 1.90732 A24 1.91800 -0.00005 -0.00008 0.00009 0.00001 1.91800 A25 1.86690 -0.00009 0.00041 -0.00083 -0.00042 1.86648 A26 1.92891 -0.00034 0.00075 0.00100 0.00174 1.93066 A27 1.90139 0.00028 -0.00087 -0.00059 -0.00147 1.89992 A28 1.90569 0.00031 -0.00095 -0.00124 -0.00220 1.90350 A29 1.93397 -0.00006 0.00098 0.00199 0.00297 1.93695 A30 1.92647 -0.00010 0.00017 -0.00108 -0.00090 1.92557 A31 1.86606 -0.00007 -0.00014 -0.00016 -0.00031 1.86575 A32 2.22355 0.00056 -0.00063 -0.00033 -0.00107 2.22249 A33 2.07734 0.00003 -0.00032 -0.00071 -0.00114 2.07620 A34 1.98150 -0.00060 0.00088 0.00033 0.00110 1.98259 A35 2.13264 -0.00039 0.00009 -0.00038 -0.00028 2.13236 A36 2.01245 0.00060 -0.00014 0.00043 0.00029 2.01273 A37 2.13809 -0.00021 0.00005 -0.00005 -0.00001 2.13809 A38 2.03929 -0.00065 0.00129 0.00110 0.00238 2.04167 A39 2.16696 0.00071 -0.00150 -0.00138 -0.00287 2.16409 A40 2.07692 -0.00006 0.00021 0.00027 0.00047 2.07739 D1 3.13223 0.00067 -0.00262 0.00326 0.00081 3.13304 D2 0.01317 -0.00016 0.00717 0.01935 0.02635 0.03953 D3 0.70871 -0.00107 -0.02264 -0.11025 -0.13284 0.57587 D4 2.91894 -0.00079 -0.02337 -0.11049 -0.13381 2.78513 D5 -1.29064 -0.00095 -0.02392 -0.11396 -0.13784 -1.42848 D6 -2.45592 -0.00019 -0.03246 -0.12679 -0.15930 -2.61521 D7 -0.24568 0.00009 -0.03319 -0.12703 -0.16027 -0.40596 D8 1.82792 -0.00007 -0.03374 -0.13050 -0.16430 1.66361 D9 -0.91380 0.00025 0.00035 0.00993 0.01028 -0.90352 D10 1.08081 -0.00007 0.00048 0.00532 0.00580 1.08661 D11 3.11326 0.00034 0.00157 0.01273 0.01430 3.12756 D12 -1.17530 0.00003 0.00169 0.00812 0.00982 -1.16549 D13 1.06551 0.00013 0.00199 0.01363 0.01563 1.08114 D14 3.06013 -0.00018 0.00212 0.00902 0.01115 3.07128 D15 3.10814 -0.00033 0.01556 0.01782 0.03338 3.14153 D16 1.00133 -0.00032 0.01624 0.02107 0.03730 1.03863 D17 -1.04494 -0.00013 0.01587 0.02179 0.03767 -1.00727 D18 -0.96314 -0.00016 0.01534 0.01882 0.03417 -0.92897 D19 -3.06995 -0.00016 0.01603 0.02206 0.03809 -3.03186 D20 1.16697 0.00003 0.01566 0.02279 0.03845 1.20542 D21 1.06765 -0.00006 0.01541 0.01985 0.03526 1.10290 D22 -1.03917 -0.00005 0.01610 0.02309 0.03918 -0.99999 D23 -3.08543 0.00013 0.01573 0.02382 0.03954 -3.04590 D24 3.10559 0.00020 -0.00061 0.00479 0.00419 3.10978 D25 -1.05738 0.00016 -0.00037 0.00511 0.00474 -1.05264 D26 0.97608 0.00003 0.00042 0.00535 0.00578 0.98186 D27 -1.05772 0.00011 -0.00020 0.00521 0.00501 -1.05271 D28 1.06250 0.00007 0.00004 0.00552 0.00556 1.06806 D29 3.09596 -0.00006 0.00083 0.00577 0.00660 3.10256 D30 0.97607 -0.00002 -0.00045 0.00222 0.00176 0.97783 D31 3.09629 -0.00006 -0.00022 0.00253 0.00231 3.09860 D32 -1.15343 -0.00020 0.00058 0.00278 0.00335 -1.15008 D33 -3.13287 -0.00007 0.00104 -0.00177 -0.00073 -3.13360 D34 -1.00410 -0.00017 0.00218 0.00095 0.00312 -1.00098 D35 1.02807 0.00007 0.00097 -0.00026 0.00071 1.02879 D36 1.02878 -0.00013 0.00096 -0.00233 -0.00137 1.02741 D37 -3.12564 -0.00024 0.00210 0.00039 0.00248 -3.12316 D38 -1.09347 0.00001 0.00089 -0.00082 0.00008 -1.09339 D39 -1.01392 0.00013 0.00008 -0.00180 -0.00172 -1.01564 D40 1.11484 0.00003 0.00122 0.00092 0.00214 1.11698 D41 -3.13617 0.00027 0.00002 -0.00029 -0.00027 -3.13644 D42 -3.12782 -0.00005 0.00170 0.00488 0.00660 -3.12122 D43 0.05963 0.00009 0.00648 0.02518 0.03165 0.09128 D44 1.04589 -0.00013 0.00165 0.00364 0.00530 1.05119 D45 -2.04985 0.00000 0.00643 0.02394 0.03035 -2.01950 D46 -1.01789 0.00005 0.00110 0.00328 0.00440 -1.01350 D47 2.16956 0.00019 0.00588 0.02357 0.02945 2.19901 D48 -3.12039 0.00003 0.00231 0.00917 0.01150 -3.10889 D49 0.02299 0.00006 0.00240 0.01020 0.01261 0.03561 D50 -0.02253 -0.00009 -0.00224 -0.01020 -0.01246 -0.03499 D51 3.12085 -0.00005 -0.00216 -0.00918 -0.01135 3.10950 D52 -3.14153 -0.00004 0.00013 -0.00033 -0.00019 3.14146 D53 -0.00565 -0.00007 -0.00044 -0.00300 -0.00344 -0.00909 D54 0.00186 -0.00000 0.00022 0.00070 0.00092 0.00278 D55 3.13774 -0.00003 -0.00035 -0.00198 -0.00233 3.13541 Item Value Threshold Converged? Maximum Force 0.007787 0.002500 NO RMS Force 0.001006 0.001667 YES Maximum Displacement 0.340482 0.010000 NO RMS Displacement 0.053741 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203893 0.000000 3 O 1.375174 2.224104 0.000000 4 C 1.553398 2.415668 2.526054 0.000000 5 N 2.483430 2.813489 3.696794 1.459600 0.000000 6 C 2.609443 3.705616 2.928124 1.538590 2.465336 7 C 3.971267 4.952995 4.439652 2.562368 2.929451 8 C 5.154876 6.227181 5.321767 3.924710 4.350249 9 N 6.384738 7.390119 6.682956 5.011158 5.191251 10 C 7.659731 8.697710 7.842294 6.340667 6.538190 11 O 8.662058 9.651524 8.940716 7.266885 7.327294 12 N 7.902007 9.009282 7.855994 6.758773 7.136559 13 H 1.932495 3.014297 0.965277 2.503100 3.816154 14 H 2.121556 2.823803 3.013886 1.100045 2.064575 15 H 2.598501 2.492258 3.954400 2.024124 1.018282 16 H 2.691921 2.959040 3.780606 2.035048 1.019943 17 H 2.859354 4.050230 2.725962 2.173378 3.410505 18 H 2.838365 3.872123 2.990458 2.166454 2.786549 19 H 4.261156 5.195367 4.781940 2.806731 3.262926 20 H 4.229532 5.032999 4.938624 2.765648 2.544820 21 H 5.249034 6.298101 5.337856 4.185978 4.508402 22 H 5.281454 6.434264 5.203878 4.216733 4.950991 23 H 6.478151 7.387641 6.963735 4.998573 4.977514 24 H 8.885247 9.997938 8.796264 7.759385 8.125737 25 H 7.285061 8.421052 7.113498 6.274782 6.783055 6 7 8 9 10 6 C 0.000000 7 C 1.534234 0.000000 8 C 2.545697 1.531707 0.000000 9 N 3.816950 2.449172 1.446379 0.000000 10 C 5.058281 3.788873 2.531320 1.377760 0.000000 11 O 6.094294 4.709660 3.637409 2.279178 1.224571 12 N 5.316657 4.343229 2.845454 2.326725 1.376106 13 H 2.393082 3.873968 4.575393 5.965748 7.062111 14 H 2.150642 2.810603 4.228746 5.166802 6.508446 15 H 3.342904 3.865097 5.329170 6.126577 7.486019 16 H 2.711778 3.289892 4.509736 5.411865 6.690627 17 H 1.101248 2.146304 2.766876 4.097181 5.219735 18 H 1.098982 2.165835 2.757542 4.097079 5.218706 19 H 2.163239 1.097933 2.159213 2.689438 4.010277 20 H 2.154180 1.094842 2.164732 2.692347 4.024626 21 H 2.757690 2.157579 1.103089 2.109801 2.882093 22 H 2.773368 2.159912 1.102669 2.101412 2.858947 23 H 4.051364 2.535701 2.123369 1.004736 2.003958 24 H 6.309165 5.342001 3.847763 3.229700 2.037161 25 H 4.768680 4.047135 2.520896 2.559562 2.107333 11 12 13 14 15 11 O 0.000000 12 N 2.281285 0.000000 13 H 8.189318 7.002469 0.000000 14 H 7.359560 7.025620 2.971778 0.000000 15 H 8.228778 8.126449 4.280987 2.339148 0.000000 16 H 7.517477 7.187796 3.932816 2.917280 1.620118 17 H 6.313157 5.300650 1.939732 2.462299 4.170722 18 H 6.306497 5.308203 2.491734 3.059224 3.695813 19 H 4.790085 4.714754 4.241330 2.607951 4.034078 20 H 4.787841 4.756071 4.529071 3.131198 3.482174 21 H 4.018008 2.885504 4.615329 4.734905 5.524295 22 H 4.013775 2.822185 4.345502 4.405179 5.888110 23 H 2.434998 3.208440 6.336841 5.051082 5.838292 24 H 2.492785 1.002392 7.926782 8.020706 9.117024 25 H 3.194615 1.002383 6.236932 6.613561 7.782772 16 17 18 19 20 16 H 0.000000 17 H 3.721310 0.000000 18 H 2.611619 1.770300 0.000000 19 H 3.888073 2.476757 3.070472 0.000000 20 H 2.804552 3.050021 2.522349 1.762012 0.000000 21 H 4.416071 3.091041 2.511123 3.064804 2.513654 22 H 5.177487 2.537538 3.075912 2.499975 3.069100 23 H 5.291753 4.474694 4.455334 2.553109 2.495652 24 H 8.154779 6.260372 6.266403 5.682714 5.723885 25 H 6.786498 4.657079 4.670264 4.534925 4.588579 21 22 23 24 25 21 H 0.000000 22 H 1.771962 0.000000 23 H 2.835093 2.876410 0.000000 24 H 3.829606 3.772103 4.021277 0.000000 25 H 2.391853 2.300657 3.550565 1.727601 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.639903 0.313907 -0.062317 2 8 0 4.683968 -0.258685 0.114958 3 8 0 3.633772 1.687925 -0.118357 4 6 0 2.311411 -0.457200 -0.293718 5 7 0 2.298465 -1.711737 0.452205 6 6 0 1.031098 0.350088 -0.017415 7 6 0 -0.250749 -0.456984 -0.261088 8 6 0 -1.513372 0.347872 0.061584 9 7 0 -2.698211 -0.448716 -0.169966 10 6 0 -4.010538 -0.059894 -0.012365 11 8 0 -4.945510 -0.827010 -0.204549 12 7 0 -4.194611 1.248660 0.371651 13 1 0 2.736617 2.009422 -0.271693 14 1 0 2.321931 -0.724326 -1.360786 15 1 0 3.152458 -2.221295 0.233242 16 1 0 2.356209 -1.506206 1.449554 17 1 0 1.002651 1.236631 -0.670087 18 1 0 1.046432 0.712045 1.020136 19 1 0 -0.284926 -0.780094 -1.309844 20 1 0 -0.220467 -1.363997 0.351357 21 1 0 -1.462912 0.684952 1.110695 22 1 0 -1.532681 1.254453 -0.565804 23 1 0 -2.592743 -1.415620 -0.421895 24 1 0 -5.140223 1.558099 0.493537 25 1 0 -3.446211 1.893932 0.539860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8588694 0.2616321 0.2438599 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 697.8391675356 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.405569741 A.U. after 13 cycles Convg = 0.4155D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010927430 RMS 0.001499665 Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 3.88D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00005 0.00230 0.00231 0.00380 0.00749 Eigenvalues --- 0.01766 0.02246 0.03058 0.03130 0.03200 Eigenvalues --- 0.03201 0.03418 0.03480 0.03780 0.03994 Eigenvalues --- 0.04488 0.04566 0.04687 0.04757 0.04829 Eigenvalues --- 0.05630 0.05742 0.07132 0.08192 0.08348 Eigenvalues --- 0.09513 0.12114 0.12287 0.12780 0.15587 Eigenvalues --- 0.15997 0.16022 0.16038 0.16105 0.16370 Eigenvalues --- 0.18719 0.19723 0.21907 0.22001 0.22067 Eigenvalues --- 0.22235 0.24992 0.25804 0.26509 0.27437 Eigenvalues --- 0.27566 0.28027 0.32189 0.34128 0.34285 Eigenvalues --- 0.34302 0.34334 0.34383 0.34427 0.34458 Eigenvalues --- 0.35452 0.36986 0.44034 0.44302 0.47585 Eigenvalues --- 0.54538 0.61057 0.61347 0.66350 0.69811 Eigenvalues --- 0.74758 0.95048 1.00670 2.410801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.592 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.56817 -0.56817 Cosine: 0.987 > 0.970 Length: 1.251 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.07218476 RMS(Int)= 0.03071707 Iteration 2 RMS(Cart)= 0.05484579 RMS(Int)= 0.00224962 Iteration 3 RMS(Cart)= 0.00343482 RMS(Int)= 0.00011571 Iteration 4 RMS(Cart)= 0.00001002 RMS(Int)= 0.00011551 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011551 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27503 0.00233 -0.00088 -0.00072 -0.00160 2.27342 R2 2.59870 -0.01093 0.00563 0.00847 0.01410 2.61280 R3 2.93550 -0.00193 0.00051 -0.00255 -0.00205 2.93345 R4 1.82411 0.00539 -0.00237 -0.00643 -0.00879 1.81532 R5 2.75824 0.00163 -0.00333 -0.00846 -0.01179 2.74646 R6 2.90751 0.00112 0.00102 0.00458 0.00561 2.91312 R7 2.07878 0.00026 0.00094 0.00312 0.00406 2.08285 R8 1.92427 0.00073 -0.00041 -0.00065 -0.00105 1.92322 R9 1.92741 0.00081 -0.00038 -0.00057 -0.00095 1.92646 R10 2.89928 -0.00003 0.00012 -0.00003 0.00009 2.89937 R11 2.08106 -0.00006 0.00017 0.00050 0.00067 2.08172 R12 2.07677 0.00090 -0.00115 -0.00281 -0.00396 2.07281 R13 2.89451 -0.00019 0.00062 0.00188 0.00250 2.89701 R14 2.07479 0.00019 -0.00025 -0.00065 -0.00090 2.07390 R15 2.06895 -0.00027 0.00003 0.00004 0.00008 2.06903 R16 2.73326 0.00237 -0.00162 -0.00379 -0.00541 2.72785 R17 2.08454 0.00004 0.00020 0.00053 0.00073 2.08526 R18 2.08374 -0.00001 -0.00006 -0.00035 -0.00041 2.08333 R19 2.60359 0.00168 -0.00103 -0.00432 -0.00536 2.59823 R20 1.89868 0.00432 -0.00178 -0.00399 -0.00577 1.89290 R21 2.31410 0.00181 0.00010 0.00202 0.00213 2.31623 R22 2.60046 0.00113 -0.00111 -0.00506 -0.00617 2.59429 R23 1.89425 0.00419 -0.00176 -0.00406 -0.00583 1.88842 R24 1.89423 0.00384 -0.00149 -0.00313 -0.00462 1.88961 A1 2.07726 0.00371 -0.00337 -0.00756 -0.01136 2.06590 A2 2.12647 -0.00043 0.00349 0.00968 0.01270 2.13917 A3 2.07842 -0.00323 -0.00059 -0.00373 -0.00477 2.07365 A4 1.92133 0.00023 -0.00084 0.00040 -0.00044 1.92089 A5 1.93705 0.00035 0.00205 0.00703 0.00905 1.94609 A6 2.00915 -0.00100 -0.00299 -0.00934 -0.01233 1.99682 A7 1.83057 -0.00005 0.00124 0.00494 0.00609 1.83666 A8 1.93031 0.00066 0.00009 -0.00042 -0.00029 1.93002 A9 1.86199 -0.00020 0.00104 0.00274 0.00373 1.86572 A10 1.88554 0.00023 -0.00118 -0.00417 -0.00534 1.88020 A11 1.88891 -0.00020 0.00063 0.00063 0.00125 1.89016 A12 1.90289 0.00035 -0.00164 -0.00595 -0.00760 1.89529 A13 1.83758 -0.00039 -0.00173 -0.00702 -0.00877 1.82880 A14 1.97220 -0.00016 0.00100 0.00280 0.00379 1.97599 A15 1.91501 -0.00018 0.00160 0.00538 0.00699 1.92201 A16 1.90789 0.00026 -0.00033 -0.00060 -0.00097 1.90692 A17 1.88365 0.00029 -0.00316 -0.00903 -0.01218 1.87146 A18 1.91225 0.00011 0.00155 0.00505 0.00659 1.91885 A19 1.86999 -0.00032 -0.00078 -0.00402 -0.00478 1.86521 A20 1.95934 0.00068 -0.00208 -0.00532 -0.00739 1.95195 A21 1.90978 -0.00012 0.00091 0.00285 0.00376 1.91354 A22 1.90058 -0.00006 0.00066 0.00292 0.00357 1.90415 A23 1.90732 -0.00034 0.00083 0.00176 0.00260 1.90991 A24 1.91800 -0.00011 0.00000 -0.00009 -0.00008 1.91792 A25 1.86648 -0.00008 -0.00024 -0.00195 -0.00220 1.86429 A26 1.93066 -0.00060 0.00099 0.00267 0.00365 1.93431 A27 1.89992 0.00044 -0.00083 -0.00136 -0.00222 1.89770 A28 1.90350 0.00047 -0.00125 -0.00288 -0.00413 1.89937 A29 1.93695 -0.00005 0.00169 0.00402 0.00571 1.94266 A30 1.92557 -0.00009 -0.00051 -0.00265 -0.00315 1.92242 A31 1.86575 -0.00013 -0.00018 -0.00000 -0.00018 1.86556 A32 2.22249 0.00078 -0.00061 -0.00107 -0.00214 2.22034 A33 2.07620 0.00007 -0.00065 -0.00167 -0.00278 2.07342 A34 1.98259 -0.00085 0.00062 0.00039 0.00053 1.98312 A35 2.13236 -0.00043 -0.00016 -0.00174 -0.00190 2.13045 A36 2.01273 0.00064 0.00016 0.00283 0.00299 2.01572 A37 2.13809 -0.00021 -0.00000 -0.00109 -0.00110 2.13699 A38 2.04167 -0.00095 0.00135 0.00249 0.00383 2.04550 A39 2.16409 0.00107 -0.00163 -0.00334 -0.00499 2.15910 A40 2.07739 -0.00013 0.00027 0.00081 0.00107 2.07846 D1 3.13304 0.00076 0.00046 0.00646 0.00725 3.14028 D2 0.03953 -0.00035 0.01497 0.04336 0.05800 0.09752 D3 0.57587 -0.00140 -0.07547 -0.22413 -0.29947 0.27640 D4 2.78513 -0.00100 -0.07603 -0.22632 -0.30226 2.48287 D5 -1.42848 -0.00130 -0.07832 -0.23333 -0.31159 -1.74008 D6 -2.61521 -0.00014 -0.09051 -0.26262 -0.35318 -2.96839 D7 -0.40596 0.00025 -0.09106 -0.26481 -0.35596 -0.76192 D8 1.66361 -0.00005 -0.09335 -0.27182 -0.36530 1.29831 D9 -0.90352 0.00010 0.00584 0.02140 0.02722 -0.87631 D10 1.08661 -0.00028 0.00329 0.01042 0.01370 1.10032 D11 3.12756 0.00062 0.00812 0.02861 0.03673 -3.11890 D12 -1.16549 0.00024 0.00558 0.01762 0.02321 -1.14227 D13 1.08114 0.00010 0.00888 0.03222 0.04110 1.12224 D14 3.07128 -0.00028 0.00633 0.02124 0.02759 3.09886 D15 3.14153 -0.00049 0.01897 0.02396 0.04294 -3.09872 D16 1.03863 -0.00062 0.02120 0.02982 0.05102 1.08966 D17 -1.00727 -0.00028 0.02140 0.03192 0.05333 -0.95394 D18 -0.92897 -0.00025 0.01941 0.02560 0.04503 -0.88394 D19 -3.03186 -0.00038 0.02164 0.03146 0.05311 -2.97875 D20 1.20542 -0.00004 0.02185 0.03356 0.05542 1.26084 D21 1.10290 0.00002 0.02003 0.02624 0.04625 1.14916 D22 -0.99999 -0.00011 0.02226 0.03210 0.05434 -0.94565 D23 -3.04590 0.00023 0.02247 0.03420 0.05664 -2.98925 D24 3.10978 0.00030 0.00238 0.00592 0.00831 3.11809 D25 -1.05264 0.00023 0.00269 0.00660 0.00930 -1.04334 D26 0.98186 0.00004 0.00329 0.00751 0.01081 0.99268 D27 -1.05271 0.00016 0.00285 0.00820 0.01105 -1.04167 D28 1.06806 0.00009 0.00316 0.00888 0.01203 1.08009 D29 3.10256 -0.00010 0.00375 0.00979 0.01354 3.11610 D30 0.97783 -0.00000 0.00100 0.00111 0.00210 0.97993 D31 3.09860 -0.00007 0.00131 0.00179 0.00308 3.10169 D32 -1.15008 -0.00026 0.00191 0.00270 0.00460 -1.14548 D33 -3.13360 -0.00011 -0.00042 -0.00487 -0.00529 -3.13889 D34 -1.00098 -0.00027 0.00177 0.00095 0.00271 -0.99827 D35 1.02879 0.00008 0.00041 -0.00140 -0.00099 1.02779 D36 1.02741 -0.00017 -0.00078 -0.00618 -0.00696 1.02045 D37 -3.12316 -0.00033 0.00141 -0.00036 0.00104 -3.12212 D38 -1.09339 0.00002 0.00004 -0.00271 -0.00266 -1.09605 D39 -1.01564 0.00019 -0.00098 -0.00480 -0.00577 -1.02141 D40 1.11698 0.00003 0.00121 0.00102 0.00223 1.11921 D41 -3.13644 0.00039 -0.00015 -0.00133 -0.00147 -3.13792 D42 -3.12122 -0.00007 0.00375 0.00925 0.01304 -3.10818 D43 0.09128 0.00009 0.01798 0.05280 0.07076 0.16204 D44 1.05119 -0.00019 0.00301 0.00649 0.00952 1.06071 D45 -2.01950 -0.00003 0.01724 0.05004 0.06724 -1.95226 D46 -1.01350 0.00006 0.00250 0.00565 0.00818 -1.00532 D47 2.19901 0.00022 0.01673 0.04920 0.06590 2.26490 D48 -3.10889 0.00003 0.00653 0.01949 0.02605 -3.08284 D49 0.03561 0.00007 0.00717 0.02172 0.02891 0.06452 D50 -0.03499 -0.00010 -0.00708 -0.02215 -0.02925 -0.06425 D51 3.10950 -0.00006 -0.00645 -0.01992 -0.02639 3.08311 D52 3.14146 -0.00005 -0.00011 -0.00093 -0.00104 3.14042 D53 -0.00909 -0.00009 -0.00196 -0.00685 -0.00881 -0.01790 D54 0.00278 -0.00001 0.00052 0.00131 0.00183 0.00461 D55 3.13541 -0.00005 -0.00132 -0.00461 -0.00594 3.12948 Item Value Threshold Converged? Maximum Force 0.010927 0.002500 NO RMS Force 0.001500 0.001667 YES Maximum Displacement 0.681059 0.010000 NO RMS Displacement 0.118678 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203045 0.000000 3 O 1.382633 2.222518 0.000000 4 C 1.552314 2.422275 2.527855 0.000000 5 N 2.485128 2.772295 3.754130 1.453362 0.000000 6 C 2.600746 3.646595 3.021979 1.541557 2.462497 7 C 3.967528 4.912716 4.506501 2.568097 2.909908 8 C 5.140384 6.149412 5.419234 3.926736 4.341701 9 N 6.376985 7.332193 6.762283 5.018689 5.182969 10 C 7.643035 8.621986 7.923960 6.342408 6.531899 11 O 8.651905 9.589433 9.016827 7.273729 7.318498 12 N 7.874813 8.907810 7.950798 6.753439 7.138128 13 H 1.935346 3.010077 0.960623 2.504771 3.897329 14 H 2.126876 2.952916 2.862942 1.102195 2.063574 15 H 2.591863 2.490185 3.947821 2.019111 1.017725 16 H 2.695280 2.823873 3.942482 2.023924 1.019438 17 H 2.877290 4.057041 2.790994 2.181374 3.407433 18 H 2.802352 3.708228 3.177306 2.166794 2.809395 19 H 4.274292 5.232433 4.781093 2.811656 3.221546 20 H 4.223973 4.964114 5.028856 2.779700 2.537060 21 H 5.216875 6.153247 5.486500 4.184078 4.513197 22 H 5.264669 6.378460 5.269581 4.208484 4.931963 23 H 6.480292 7.351904 7.032728 5.013998 4.958192 24 H 8.852841 9.887843 8.888419 7.750484 8.126044 25 H 7.249508 8.304113 7.214117 6.261835 6.784294 6 7 8 9 10 6 C 0.000000 7 C 1.534280 0.000000 8 C 2.540498 1.533030 0.000000 9 N 3.813182 2.451041 1.443516 0.000000 10 C 5.048276 3.787007 2.524874 1.374925 0.000000 11 O 6.087262 4.709184 3.631378 2.276427 1.225696 12 N 5.303127 4.340244 2.841321 2.323765 1.372839 13 H 2.565166 3.989974 4.755099 6.105523 7.211655 14 H 2.150799 2.835302 4.241122 5.194091 6.525583 15 H 3.341106 3.862208 5.330390 6.135880 7.495449 16 H 2.690972 3.232414 4.465441 5.359439 6.643236 17 H 1.101601 2.137438 2.743951 4.073193 5.184556 18 H 1.096886 2.169136 2.756294 4.097107 5.214249 19 H 2.165687 1.097459 2.161930 2.691761 4.007166 20 H 2.156881 1.094881 2.165864 2.698161 4.030259 21 H 2.747742 2.157376 1.103474 2.111622 2.884067 22 H 2.762355 2.157852 1.102451 2.096510 2.846697 23 H 4.051268 2.539202 2.116646 1.001681 1.999404 24 H 6.291763 5.336238 3.840395 3.224802 2.034065 25 H 4.750264 4.039748 2.514451 2.552602 2.099572 11 12 13 14 15 11 O 0.000000 12 N 2.278659 0.000000 13 H 8.323457 7.182789 0.000000 14 H 7.390877 7.019755 2.735591 0.000000 15 H 8.240833 8.135546 4.277693 2.354527 0.000000 16 H 7.459958 7.162239 4.157149 2.913201 1.613835 17 H 6.285127 5.253226 2.039299 2.447717 4.171939 18 H 6.300792 5.308128 2.846405 3.055562 3.702669 19 H 4.793240 4.702111 4.225576 2.635766 4.020718 20 H 4.790292 4.767171 4.683021 3.178389 3.491934 21 H 4.013409 2.903958 4.897836 4.741675 5.528844 22 H 4.008617 2.798972 4.471807 4.394596 5.877477 23 H 2.430879 3.201878 6.451233 5.107197 5.845847 24 H 2.491355 0.999309 8.105021 8.010780 9.124872 25 H 3.188466 0.999940 6.435242 6.590723 7.786098 16 17 18 19 20 16 H 0.000000 17 H 3.713996 0.000000 18 H 2.620317 1.765774 0.000000 19 H 3.817885 2.473955 3.073626 0.000000 20 H 2.737053 3.045818 2.528041 1.760229 0.000000 21 H 4.385677 3.064457 2.504873 3.065856 2.513951 22 H 5.135320 2.505753 3.068941 2.500505 3.067701 23 H 5.211853 4.467422 4.445966 2.578332 2.485930 24 H 8.128379 6.208205 6.262031 5.667918 5.732676 25 H 6.769763 4.601248 4.670194 4.514181 4.597690 21 22 23 24 25 21 H 0.000000 22 H 1.771976 0.000000 23 H 2.813226 2.884546 0.000000 24 H 3.842240 3.747444 4.013481 0.000000 25 H 2.418074 2.266124 3.539640 1.723382 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.626028 0.320630 -0.008015 2 8 0 -4.600125 -0.237520 -0.440355 3 8 0 -3.723594 1.663592 0.306004 4 6 0 -2.313340 -0.434134 0.333836 5 7 0 -2.288830 -1.758276 -0.264753 6 6 0 -1.025354 0.339971 -0.010041 7 6 0 0.254179 -0.454274 0.283195 8 6 0 1.513510 0.331142 -0.100716 9 7 0 2.703009 -0.436772 0.180601 10 6 0 4.008322 -0.043503 0.001952 11 8 0 4.950355 -0.797670 0.216742 12 7 0 4.182677 1.249503 -0.425159 13 1 0 -2.882454 1.985859 0.639808 14 1 0 -2.337501 -0.576880 1.426481 15 1 0 -3.161309 -2.229090 -0.034799 16 1 0 -2.307440 -1.656881 -1.278965 17 1 0 -0.973870 1.270177 0.577830 18 1 0 -1.050242 0.632347 -1.066949 19 1 0 0.293838 -0.709018 1.349942 20 1 0 0.222823 -1.400134 -0.267377 21 1 0 1.452298 0.598462 -1.169571 22 1 0 1.529358 1.276907 0.465566 23 1 0 2.605750 -1.399167 0.440792 24 1 0 5.121727 1.562515 -0.562367 25 1 0 3.428214 1.877511 -0.615609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8077453 0.2616425 0.2443667 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 697.7481659240 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.405962545 A.U. after 16 cycles Convg = 0.5913D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014797696 RMS 0.002541769 Step number 10 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.58D-01 RLast= 8.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00090 0.00225 0.00231 0.00303 0.00733 Eigenvalues --- 0.01767 0.02251 0.03056 0.03129 0.03196 Eigenvalues --- 0.03201 0.03427 0.03509 0.03710 0.03877 Eigenvalues --- 0.04142 0.04543 0.04716 0.04759 0.04774 Eigenvalues --- 0.05676 0.05809 0.07044 0.08105 0.08468 Eigenvalues --- 0.09466 0.12068 0.12422 0.12799 0.14733 Eigenvalues --- 0.15975 0.16002 0.16027 0.16095 0.16246 Eigenvalues --- 0.18687 0.19896 0.21495 0.21998 0.22076 Eigenvalues --- 0.22144 0.23348 0.25001 0.25808 0.27385 Eigenvalues --- 0.27572 0.27974 0.32110 0.32955 0.34284 Eigenvalues --- 0.34296 0.34334 0.34378 0.34403 0.34465 Eigenvalues --- 0.34833 0.36891 0.43999 0.44076 0.47745 Eigenvalues --- 0.50271 0.61039 0.61346 0.65309 0.69385 Eigenvalues --- 0.74397 0.94867 1.00604 1.390671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.76267 0.23733 Cosine: 0.984 > 0.970 Length: 1.013 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.06645815 RMS(Int)= 0.00173183 Iteration 2 RMS(Cart)= 0.00261961 RMS(Int)= 0.00001684 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00001636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001636 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27342 0.00274 0.00038 0.00804 0.00842 2.28184 R2 2.61280 -0.01480 -0.00335 -0.02742 -0.03076 2.58203 R3 2.93345 -0.00358 0.00049 -0.02035 -0.01987 2.91358 R4 1.81532 0.01106 0.00209 -0.00674 -0.00465 1.81066 R5 2.74646 0.00340 0.00280 -0.00111 0.00168 2.74814 R6 2.91312 0.00058 -0.00133 0.00979 0.00846 2.92158 R7 2.08285 -0.00037 -0.00096 0.00417 0.00321 2.08606 R8 1.92322 0.00120 0.00025 0.00194 0.00219 1.92541 R9 1.92646 0.00140 0.00023 0.00180 0.00203 1.92849 R10 2.89937 0.00009 -0.00002 -0.00129 -0.00131 2.89806 R11 2.08172 -0.00059 -0.00016 0.00066 0.00050 2.08223 R12 2.07281 0.00171 0.00094 -0.00006 0.00088 2.07370 R13 2.89701 -0.00060 -0.00059 0.00249 0.00190 2.89891 R14 2.07390 0.00036 0.00021 -0.00042 -0.00021 2.07369 R15 2.06903 -0.00022 -0.00002 -0.00015 -0.00017 2.06886 R16 2.72785 0.00427 0.00128 -0.00046 0.00082 2.72867 R17 2.08526 0.00003 -0.00017 0.00035 0.00018 2.08545 R18 2.08333 -0.00005 0.00010 -0.00103 -0.00093 2.08240 R19 2.59823 0.00435 0.00127 -0.01168 -0.01040 2.58783 R20 1.89290 0.00723 0.00137 0.00031 0.00168 1.89458 R21 2.31623 0.00119 -0.00050 0.01059 0.01009 2.32631 R22 2.59429 0.00384 0.00146 -0.01472 -0.01325 2.58104 R23 1.88842 0.00705 0.00138 -0.00026 0.00112 1.88955 R24 1.88961 0.00624 0.00110 0.00164 0.00274 1.89235 A1 2.06590 0.00720 0.00270 0.00384 0.00650 2.07240 A2 2.13917 0.00125 -0.00301 0.00155 -0.00149 2.13768 A3 2.07365 -0.00825 0.00113 -0.00389 -0.00279 2.07086 A4 1.92089 -0.00021 0.00011 0.01216 0.01227 1.93316 A5 1.94609 0.00150 -0.00215 0.00865 0.00650 1.95260 A6 1.99682 -0.00380 0.00293 -0.00400 -0.00107 1.99575 A7 1.83666 0.00027 -0.00145 0.00940 0.00796 1.84462 A8 1.93002 0.00175 0.00007 -0.00433 -0.00428 1.92574 A9 1.86572 -0.00040 -0.00089 -0.00048 -0.00141 1.86431 A10 1.88020 0.00077 0.00127 -0.00906 -0.00781 1.87239 A11 1.89016 0.00049 -0.00030 -0.00640 -0.00674 1.88343 A12 1.89529 0.00110 0.00180 -0.00946 -0.00770 1.88759 A13 1.82880 -0.00076 0.00208 -0.01113 -0.00914 1.81966 A14 1.97599 -0.00064 -0.00090 0.00441 0.00350 1.97950 A15 1.92201 -0.00103 -0.00166 0.00284 0.00118 1.92318 A16 1.90692 0.00064 0.00023 -0.00008 0.00015 1.90707 A17 1.87146 0.00175 0.00289 -0.00580 -0.00291 1.86856 A18 1.91885 -0.00011 -0.00156 0.00457 0.00300 1.92184 A19 1.86521 -0.00062 0.00113 -0.00664 -0.00550 1.85971 A20 1.95195 0.00128 0.00175 -0.00283 -0.00108 1.95087 A21 1.91354 -0.00041 -0.00089 0.00430 0.00340 1.91694 A22 1.90415 -0.00007 -0.00085 0.00674 0.00589 1.91004 A23 1.90991 -0.00057 -0.00062 -0.00027 -0.00089 1.90902 A24 1.91792 -0.00034 0.00002 -0.00120 -0.00118 1.91674 A25 1.86429 0.00006 0.00052 -0.00688 -0.00637 1.85791 A26 1.93431 -0.00112 -0.00087 0.00298 0.00212 1.93643 A27 1.89770 0.00075 0.00053 0.00226 0.00279 1.90049 A28 1.89937 0.00069 0.00098 0.00026 0.00124 1.90060 A29 1.94266 -0.00003 -0.00136 -0.00101 -0.00237 1.94029 A30 1.92242 0.00003 0.00075 -0.00652 -0.00578 1.91664 A31 1.86556 -0.00026 0.00004 0.00211 0.00214 1.86770 A32 2.22034 0.00102 0.00051 0.00127 0.00176 2.22211 A33 2.07342 0.00018 0.00066 0.00012 0.00076 2.07418 A34 1.98312 -0.00122 -0.00013 -0.00568 -0.00582 1.97730 A35 2.13045 -0.00023 0.00045 -0.00746 -0.00701 2.12344 A36 2.01572 0.00026 -0.00071 0.01301 0.01230 2.02803 A37 2.13699 -0.00002 0.00026 -0.00557 -0.00531 2.13168 A38 2.04550 -0.00146 -0.00091 -0.00396 -0.00487 2.04063 A39 2.15910 0.00173 0.00118 0.00243 0.00362 2.16272 A40 2.07846 -0.00027 -0.00025 0.00144 0.00119 2.07965 D1 3.14028 0.00116 -0.00172 0.04616 0.04442 -3.09848 D2 0.09752 -0.00122 -0.01376 0.02956 0.01581 0.11333 D3 0.27640 -0.00188 0.07107 -0.18196 -0.11089 0.16551 D4 2.48287 -0.00132 0.07173 -0.18382 -0.11209 2.37078 D5 -1.74008 -0.00229 0.07395 -0.19096 -0.11703 -1.85711 D6 -2.96839 0.00093 0.08382 -0.16451 -0.08068 -3.04908 D7 -0.76192 0.00149 0.08448 -0.16637 -0.08188 -0.84380 D8 1.29831 0.00052 0.08670 -0.17351 -0.08682 1.21149 D9 -0.87631 -0.00110 -0.00646 0.04267 0.03619 -0.84012 D10 1.10032 -0.00118 -0.00325 0.02163 0.01840 1.11871 D11 -3.11890 0.00138 -0.00872 0.04464 0.03590 -3.08300 D12 -1.14227 0.00129 -0.00551 0.02359 0.01811 -1.12416 D13 1.12224 -0.00024 -0.00975 0.05803 0.04825 1.17049 D14 3.09886 -0.00032 -0.00655 0.03699 0.03046 3.12932 D15 -3.09872 -0.00068 -0.01019 -0.07316 -0.08335 3.10111 D16 1.08966 -0.00176 -0.01211 -0.07071 -0.08283 1.00683 D17 -0.95394 -0.00079 -0.01266 -0.06427 -0.07692 -1.03087 D18 -0.88394 -0.00022 -0.01069 -0.06828 -0.07898 -0.96291 D19 -2.97875 -0.00130 -0.01261 -0.06583 -0.07845 -3.05720 D20 1.26084 -0.00033 -0.01315 -0.05939 -0.07255 1.18829 D21 1.14916 0.00069 -0.01098 -0.07645 -0.08742 1.06174 D22 -0.94565 -0.00038 -0.01290 -0.07401 -0.08689 -1.03255 D23 -2.98925 0.00059 -0.01344 -0.06756 -0.08099 -3.07025 D24 3.11809 0.00051 -0.00197 -0.00461 -0.00658 3.11151 D25 -1.04334 0.00036 -0.00221 -0.00387 -0.00608 -1.04942 D26 0.99268 0.00015 -0.00257 -0.00586 -0.00843 0.98425 D27 -1.04167 0.00003 -0.00262 -0.00230 -0.00492 -1.04659 D28 1.08009 -0.00012 -0.00286 -0.00157 -0.00442 1.07567 D29 3.11610 -0.00033 -0.00321 -0.00356 -0.00677 3.10933 D30 0.97993 0.00020 -0.00050 -0.01099 -0.01149 0.96844 D31 3.10169 0.00005 -0.00073 -0.01025 -0.01099 3.09070 D32 -1.14548 -0.00015 -0.00109 -0.01224 -0.01334 -1.15882 D33 -3.13889 -0.00019 0.00126 -0.00820 -0.00695 3.13735 D34 -0.99827 -0.00045 -0.00064 -0.00602 -0.00666 -1.00493 D35 1.02779 0.00002 0.00024 -0.00215 -0.00191 1.02588 D36 1.02045 -0.00013 0.00165 -0.01158 -0.00992 1.01052 D37 -3.12212 -0.00039 -0.00025 -0.00939 -0.00964 -3.13175 D38 -1.09605 0.00008 0.00063 -0.00552 -0.00489 -1.10094 D39 -1.02141 0.00033 0.00137 -0.00238 -0.00102 -1.02243 D40 1.11921 0.00008 -0.00053 -0.00020 -0.00073 1.11848 D41 -3.13792 0.00055 0.00035 0.00367 0.00402 -3.13389 D42 -3.10818 -0.00011 -0.00310 0.00125 -0.00187 -3.11005 D43 0.16204 0.00011 -0.01679 0.04537 0.02859 0.19064 D44 1.06071 -0.00027 -0.00226 -0.00298 -0.00526 1.05545 D45 -1.95226 -0.00005 -0.01596 0.04114 0.02521 -1.92705 D46 -1.00532 0.00005 -0.00194 -0.00079 -0.00275 -1.00807 D47 2.26490 0.00027 -0.01564 0.04334 0.02771 2.29262 D48 -3.08284 0.00004 -0.00618 0.01793 0.01172 -3.07112 D49 0.06452 0.00009 -0.00686 0.02157 0.01468 0.07919 D50 -0.06425 -0.00010 0.00694 -0.02392 -0.01695 -0.08119 D51 3.08311 -0.00004 0.00626 -0.02028 -0.01399 3.06912 D52 3.14042 -0.00007 0.00025 -0.00360 -0.00335 3.13707 D53 -0.01790 -0.00013 0.00209 -0.00955 -0.00746 -0.02536 D54 0.00461 -0.00002 -0.00044 0.00007 -0.00037 0.00424 D55 3.12948 -0.00007 0.00141 -0.00588 -0.00447 3.12500 Item Value Threshold Converged? Maximum Force 0.014798 0.002500 NO RMS Force 0.002542 0.001667 NO Maximum Displacement 0.278776 0.010000 NO RMS Displacement 0.066555 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.207499 0.000000 3 O 1.366354 2.216211 0.000000 4 C 1.541801 2.415515 2.502852 0.000000 5 N 2.482505 2.758862 3.739304 1.454253 0.000000 6 C 2.594776 3.616003 3.034829 1.546034 2.463297 7 C 3.961613 4.906049 4.485134 2.574225 2.954377 8 C 5.134570 6.124673 5.421300 3.932561 4.369006 9 N 6.373639 7.325510 6.745432 5.027707 5.234467 10 C 7.633811 8.603069 7.909267 6.345822 6.572373 11 O 8.644072 9.580226 8.993862 7.276688 7.365894 12 N 7.877574 8.884725 7.969895 6.768540 7.173297 13 H 1.926956 3.007927 0.958161 2.490744 3.895479 14 H 2.125142 2.995393 2.810396 1.103894 2.064543 15 H 2.573119 2.476101 3.903429 2.016038 1.018883 16 H 2.698514 2.785155 3.953448 2.020136 1.020512 17 H 2.837842 4.003263 2.755847 2.186377 3.413589 18 H 2.832131 3.670122 3.282461 2.171183 2.775463 19 H 4.249499 5.236847 4.698522 2.823366 3.301394 20 H 4.245920 4.985199 5.039575 2.787292 2.586061 21 H 5.234848 6.126596 5.551720 4.191660 4.513935 22 H 5.240348 6.336823 5.246463 4.215656 4.959587 23 H 6.485086 7.365774 7.009713 5.028557 5.026445 24 H 8.858975 9.866030 8.914935 7.766989 8.160241 25 H 7.261939 8.281011 7.255450 6.288171 6.820555 6 7 8 9 10 6 C 0.000000 7 C 1.533585 0.000000 8 C 2.539825 1.534035 0.000000 9 N 3.814184 2.454017 1.443951 0.000000 10 C 5.044232 3.784789 2.521466 1.369419 0.000000 11 O 6.083856 4.706088 3.629734 2.271706 1.231033 12 N 5.312750 4.348799 2.850345 2.322114 1.365825 13 H 2.605956 3.971838 4.772968 6.090950 7.203198 14 H 2.150046 2.795164 4.216667 5.155153 6.486268 15 H 3.340688 3.906301 5.359945 6.193324 7.542906 16 H 2.676035 3.284065 4.490555 5.423360 6.692615 17 H 1.101867 2.134830 2.742644 4.069936 5.177512 18 H 1.097354 2.171057 2.752899 4.098714 5.209428 19 H 2.167483 1.097350 2.162077 2.689948 4.001209 20 H 2.160531 1.094793 2.165821 2.700926 4.027200 21 H 2.752605 2.160396 1.103570 2.110411 2.878135 22 H 2.761668 2.159285 1.101958 2.092386 2.840141 23 H 4.056674 2.546333 2.118208 1.002568 1.991527 24 H 6.303863 5.344274 3.849870 3.219777 2.025312 25 H 4.771144 4.060484 2.534359 2.560321 2.096310 11 12 13 14 15 11 O 0.000000 12 N 2.273693 0.000000 13 H 8.300910 7.219695 0.000000 14 H 7.342104 7.006054 2.669932 0.000000 15 H 8.297806 8.174683 4.245881 2.369304 0.000000 16 H 7.524780 7.194011 4.184997 2.912172 1.609897 17 H 6.280128 5.260763 2.033461 2.478811 4.176158 18 H 6.297907 5.316636 3.000158 3.059775 3.668160 19 H 4.785830 4.704300 4.125557 2.595505 4.104230 20 H 4.782946 4.775056 4.693774 3.116473 3.539890 21 H 4.008110 2.916029 4.994958 4.724296 5.530381 22 H 4.007373 2.803672 4.466293 4.392277 5.907431 23 H 2.416712 3.195669 6.422505 5.062770 5.923252 24 H 2.477947 0.999904 8.150036 7.998197 9.163249 25 H 3.187910 1.001387 6.502839 6.599478 7.824274 16 17 18 19 20 16 H 0.000000 17 H 3.687559 0.000000 18 H 2.562809 1.762753 0.000000 19 H 3.897720 2.472042 3.076551 0.000000 20 H 2.827550 3.046792 2.540181 1.755898 0.000000 21 H 4.382286 3.071883 2.507115 3.067644 2.515968 22 H 5.143788 2.504464 3.060830 2.503286 3.067977 23 H 5.302223 4.471291 4.449970 2.587013 2.485667 24 H 8.159512 6.219965 6.274215 5.668324 5.738286 25 H 6.792889 4.619270 4.687545 4.529115 4.619110 21 22 23 24 25 21 H 0.000000 22 H 1.773059 0.000000 23 H 2.805625 2.888662 0.000000 24 H 3.856234 3.755875 4.000429 0.000000 25 H 2.442468 2.278546 3.545656 1.725746 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.619222 0.335264 -0.013583 2 8 0 4.580680 -0.187511 0.496670 3 8 0 3.714736 1.638377 -0.413201 4 6 0 2.320081 -0.437658 -0.316861 5 7 0 2.327650 -1.764650 0.278022 6 6 0 1.025767 0.315817 0.066868 7 6 0 -0.254034 -0.447620 -0.295289 8 6 0 -1.513018 0.313401 0.139530 9 7 0 -2.706552 -0.417969 -0.214828 10 6 0 -4.005696 -0.033115 -0.016274 11 8 0 -4.948805 -0.773780 -0.294484 12 7 0 -4.191990 1.219115 0.496260 13 1 0 2.879142 1.947693 -0.765590 14 1 0 2.305183 -0.578518 -1.411630 15 1 0 3.217316 -2.205493 0.049386 16 1 0 2.353347 -1.658064 1.292627 17 1 0 0.981830 1.285871 -0.453878 18 1 0 1.041251 0.538185 1.141343 19 1 0 -0.289741 -0.621980 -1.378110 20 1 0 -0.235334 -1.434992 0.177277 21 1 0 -1.463989 0.493239 1.227244 22 1 0 -1.520454 1.300422 -0.350415 23 1 0 -2.617512 -1.365830 -0.529109 24 1 0 -5.136655 1.512743 0.641861 25 1 0 -3.444958 1.838027 0.744590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8013543 0.2610119 0.2448740 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.0650266240 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.406689707 A.U. after 16 cycles Convg = 0.5690D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013476221 RMS 0.002433966 Step number 11 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 3.67D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00082 0.00228 0.00231 0.00338 0.00752 Eigenvalues --- 0.01768 0.02243 0.03058 0.03130 0.03189 Eigenvalues --- 0.03202 0.03281 0.03500 0.03659 0.03969 Eigenvalues --- 0.04295 0.04534 0.04736 0.04779 0.04871 Eigenvalues --- 0.05663 0.05692 0.06993 0.08148 0.08462 Eigenvalues --- 0.09477 0.12085 0.12384 0.12811 0.15677 Eigenvalues --- 0.15961 0.15991 0.16033 0.16093 0.16195 Eigenvalues --- 0.18462 0.19931 0.21959 0.22057 0.22089 Eigenvalues --- 0.22429 0.24994 0.25608 0.26871 0.27551 Eigenvalues --- 0.27813 0.28823 0.30847 0.32954 0.34286 Eigenvalues --- 0.34298 0.34334 0.34367 0.34406 0.34490 Eigenvalues --- 0.34559 0.36594 0.43942 0.44064 0.47330 Eigenvalues --- 0.52809 0.61013 0.61346 0.63991 0.69124 Eigenvalues --- 0.74207 0.92627 0.97151 1.024611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.02324 -0.46349 0.44024 Cosine: 0.853 > 0.840 Length: 1.062 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.04705092 RMS(Int)= 0.00179488 Iteration 2 RMS(Cart)= 0.00242340 RMS(Int)= 0.00004344 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00004332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004332 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28184 -0.00194 0.00090 -0.00268 -0.00178 2.28006 R2 2.58203 -0.00544 -0.00692 0.00262 -0.00430 2.57773 R3 2.91358 0.00065 0.00044 -0.00117 -0.00073 2.91285 R4 1.81066 0.01348 0.00376 0.00384 0.00760 1.81826 R5 2.74814 0.00332 0.00523 -0.00293 0.00230 2.75044 R6 2.92158 -0.00208 -0.00227 -0.00198 -0.00425 2.91733 R7 2.08606 -0.00099 -0.00171 0.00207 0.00035 2.08641 R8 1.92541 0.00057 0.00051 0.00068 0.00120 1.92661 R9 1.92849 0.00082 0.00047 0.00093 0.00140 1.92989 R10 2.89806 -0.00020 -0.00007 -0.00117 -0.00124 2.89682 R11 2.08223 -0.00074 -0.00028 -0.00051 -0.00079 2.08144 R12 2.07370 0.00128 0.00176 -0.00064 0.00112 2.07482 R13 2.89891 -0.00132 -0.00106 -0.00136 -0.00242 2.89649 R14 2.07369 0.00055 0.00039 0.00057 0.00096 2.07465 R15 2.06886 0.00021 -0.00004 0.00096 0.00092 2.06978 R16 2.72867 0.00444 0.00240 0.00232 0.00472 2.73340 R17 2.08545 -0.00006 -0.00032 0.00030 -0.00002 2.08542 R18 2.08240 0.00011 0.00016 -0.00050 -0.00035 2.08205 R19 2.58783 0.00831 0.00212 0.00269 0.00480 2.59263 R20 1.89458 0.00649 0.00258 0.00308 0.00566 1.90024 R21 2.32631 -0.00415 -0.00070 -0.00063 -0.00133 2.32498 R22 2.58104 0.00908 0.00241 0.00164 0.00405 2.58508 R23 1.88955 0.00653 0.00259 0.00288 0.00548 1.89502 R24 1.89235 0.00511 0.00210 0.00233 0.00442 1.89677 A1 2.07240 0.00578 0.00515 0.00523 0.01028 2.08268 A2 2.13768 0.00165 -0.00563 0.01275 0.00702 2.14470 A3 2.07086 -0.00737 0.00204 -0.01799 -0.01606 2.05480 A4 1.93316 -0.00117 0.00048 -0.00782 -0.00734 1.92582 A5 1.95260 0.00194 -0.00383 0.01210 0.00822 1.96081 A6 1.99575 -0.00377 0.00540 -0.02115 -0.01575 1.98000 A7 1.84462 0.00022 -0.00250 0.00611 0.00360 1.84822 A8 1.92574 0.00094 0.00003 -0.00324 -0.00322 1.92252 A9 1.86431 -0.00018 -0.00168 0.01095 0.00929 1.87360 A10 1.87239 0.00101 0.00217 -0.00271 -0.00056 1.87183 A11 1.88343 0.00132 -0.00071 0.00655 0.00586 1.88929 A12 1.88759 0.00131 0.00317 -0.00140 0.00179 1.88938 A13 1.81966 -0.00074 0.00365 -0.00759 -0.00389 1.81577 A14 1.97950 -0.00226 -0.00159 -0.00545 -0.00706 1.97244 A15 1.92318 -0.00051 -0.00305 0.00509 0.00203 1.92521 A16 1.90707 0.00076 0.00043 -0.00670 -0.00628 1.90079 A17 1.86856 0.00258 0.00530 0.01126 0.01656 1.88511 A18 1.92184 0.00028 -0.00283 0.00186 -0.00103 1.92082 A19 1.85971 -0.00076 0.00198 -0.00574 -0.00378 1.85593 A20 1.95087 0.00183 0.00323 0.00038 0.00360 1.95447 A21 1.91694 -0.00072 -0.00158 -0.00032 -0.00190 1.91505 A22 1.91004 -0.00073 -0.00143 0.00020 -0.00123 1.90882 A23 1.90902 -0.00074 -0.00116 -0.00170 -0.00287 1.90615 A24 1.91674 -0.00029 0.00001 0.00061 0.00061 1.91734 A25 1.85791 0.00057 0.00082 0.00085 0.00168 1.85959 A26 1.93643 -0.00155 -0.00156 -0.00120 -0.00276 1.93367 A27 1.90049 0.00059 0.00104 0.00166 0.00271 1.90321 A28 1.90060 0.00057 0.00185 -0.00016 0.00168 1.90228 A29 1.94029 0.00041 -0.00257 0.00367 0.00111 1.94140 A30 1.91664 0.00045 0.00125 -0.00315 -0.00190 1.91474 A31 1.86770 -0.00043 0.00013 -0.00084 -0.00072 1.86698 A32 2.22211 0.00018 0.00098 -0.00168 -0.00047 2.22164 A33 2.07418 0.00035 0.00124 -0.00113 0.00034 2.07452 A34 1.97730 -0.00055 -0.00037 -0.00430 -0.00443 1.97287 A35 2.12344 0.00115 0.00068 0.00069 0.00137 2.12481 A36 2.02803 -0.00209 -0.00103 -0.00099 -0.00202 2.02601 A37 2.13168 0.00094 0.00036 0.00029 0.00065 2.13233 A38 2.04063 -0.00096 -0.00180 -0.00224 -0.00403 2.03659 A39 2.16272 0.00141 0.00228 0.00271 0.00500 2.16772 A40 2.07965 -0.00045 -0.00044 -0.00062 -0.00106 2.07860 D1 -3.09848 -0.00016 -0.00216 0.02395 0.02178 -3.07670 D2 0.11333 -0.00124 -0.02516 0.02347 -0.00169 0.11165 D3 0.16551 -0.00062 0.12926 -0.25644 -0.12719 0.03832 D4 2.37078 -0.00080 0.13046 -0.26811 -0.13767 2.23311 D5 -1.85711 -0.00151 0.13446 -0.27918 -0.14469 -2.00180 D6 -3.04908 0.00066 0.15361 -0.25633 -0.10273 3.13138 D7 -0.84380 0.00048 0.15481 -0.26801 -0.11321 -0.95702 D8 1.21149 -0.00023 0.15880 -0.27907 -0.12024 1.09126 D9 -0.84012 -0.00170 -0.01114 -0.00152 -0.01268 -0.85280 D10 1.11871 -0.00128 -0.00561 -0.00780 -0.01346 1.10526 D11 -3.08300 0.00105 -0.01533 0.01980 0.00449 -3.07851 D12 -1.12416 0.00147 -0.00980 0.01352 0.00371 -1.12045 D13 1.17049 -0.00053 -0.01697 0.01855 0.00161 1.17210 D14 3.12932 -0.00011 -0.01144 0.01226 0.00083 3.13015 D15 3.10111 -0.00003 -0.02084 0.02837 0.00748 3.10859 D16 1.00683 -0.00145 -0.02439 0.01399 -0.01042 0.99641 D17 -1.03087 -0.00069 -0.02526 0.02195 -0.00333 -1.03420 D18 -0.96291 0.00036 -0.02166 0.02502 0.00336 -0.95955 D19 -3.05720 -0.00106 -0.02521 0.01065 -0.01453 -3.07173 D20 1.18829 -0.00029 -0.02608 0.01860 -0.00744 1.18084 D21 1.06174 0.00120 -0.02240 0.03481 0.01240 1.07413 D22 -1.03255 -0.00021 -0.02594 0.02043 -0.00550 -1.03805 D23 -3.07025 0.00055 -0.02682 0.02839 0.00159 -3.06866 D24 3.11151 0.00019 -0.00381 -0.00015 -0.00398 3.10754 D25 -1.04942 -0.00001 -0.00424 -0.00228 -0.00652 -1.05594 D26 0.98425 -0.00016 -0.00496 -0.00132 -0.00629 0.97796 D27 -1.04659 -0.00007 -0.00498 0.01069 0.00571 -1.04088 D28 1.07567 -0.00027 -0.00540 0.00857 0.00317 1.07884 D29 3.10933 -0.00042 -0.00612 0.00953 0.00340 3.11273 D30 0.96844 0.00060 -0.00119 0.01107 0.00990 0.97834 D31 3.09070 0.00040 -0.00161 0.00895 0.00735 3.09805 D32 -1.15882 0.00025 -0.00233 0.00991 0.00758 -1.15124 D33 3.13735 -0.00009 0.00217 -0.00447 -0.00230 3.13504 D34 -1.00493 -0.00018 -0.00135 0.00047 -0.00088 -1.00582 D35 1.02588 -0.00005 0.00039 0.00030 0.00069 1.02657 D36 1.01052 0.00011 0.00283 -0.00314 -0.00031 1.01022 D37 -3.13175 0.00001 -0.00068 0.00180 0.00111 -3.13064 D38 -1.10094 0.00015 0.00106 0.00163 0.00269 -1.09825 D39 -1.02243 0.00001 0.00252 -0.00354 -0.00102 -1.02345 D40 1.11848 -0.00008 -0.00100 0.00140 0.00040 1.11887 D41 -3.13389 0.00005 0.00074 0.00123 0.00197 -3.13192 D42 -3.11005 -0.00008 -0.00579 0.00882 0.00301 -3.10704 D43 0.19064 0.00013 -0.03049 0.06777 0.03730 0.22794 D44 1.05545 -0.00005 -0.00431 0.00502 0.00069 1.05614 D45 -1.92705 0.00016 -0.02902 0.06397 0.03498 -1.89206 D46 -1.00807 -0.00006 -0.00367 0.00578 0.00210 -1.00597 D47 2.29262 0.00015 -0.02837 0.06474 0.03639 2.32901 D48 -3.07112 0.00012 -0.01120 0.02803 0.01682 -3.05430 D49 0.07919 0.00011 -0.01239 0.03021 0.01782 0.09701 D50 -0.08119 -0.00002 0.01248 -0.02794 -0.01545 -0.09664 D51 3.06912 -0.00003 0.01129 -0.02576 -0.01445 3.05467 D52 3.13707 -0.00001 0.00038 -0.00174 -0.00136 3.13571 D53 -0.02536 -0.00008 0.00370 -0.00985 -0.00615 -0.03150 D54 0.00424 -0.00003 -0.00082 0.00046 -0.00036 0.00388 D55 3.12500 -0.00009 0.00251 -0.00766 -0.00515 3.11986 Item Value Threshold Converged? Maximum Force 0.013476 0.002500 NO RMS Force 0.002434 0.001667 NO Maximum Displacement 0.220514 0.010000 NO RMS Displacement 0.047037 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206557 0.000000 3 O 1.364078 2.220093 0.000000 4 C 1.541413 2.418917 2.488669 0.000000 5 N 2.490041 2.770285 3.737763 1.455470 0.000000 6 C 2.579304 3.563389 3.046346 1.543785 2.459646 7 C 3.946696 4.867135 4.480259 2.565819 2.939089 8 C 5.120607 6.065155 5.439611 3.926987 4.352763 9 N 6.358896 7.275326 6.751862 5.018154 5.211822 10 C 7.622851 8.549088 7.926987 6.340264 6.552945 11 O 8.631560 9.530069 9.004423 7.268663 7.341029 12 N 7.868416 8.820575 8.001933 6.766378 7.161318 13 H 1.923275 3.009393 0.962184 2.462738 3.880645 14 H 2.127710 3.049185 2.746908 1.104082 2.072622 15 H 2.593640 2.538372 3.896601 2.021661 1.019516 16 H 2.703324 2.747159 3.982112 2.022995 1.021253 17 H 2.815620 3.949492 2.753955 2.185564 3.412130 18 H 2.809153 3.567484 3.330833 2.165006 2.762534 19 H 4.238433 5.231019 4.666525 2.815269 3.289713 20 H 4.227613 4.940963 5.033258 2.773874 2.561755 21 H 5.222852 6.045285 5.595508 4.190833 4.501866 22 H 5.232458 6.286593 5.269266 4.216013 4.950221 23 H 6.471184 7.325576 7.008445 5.018381 4.996165 24 H 8.853580 9.803007 8.953494 7.768010 8.150497 25 H 7.256675 8.214754 7.297945 6.291694 6.817354 6 7 8 9 10 6 C 0.000000 7 C 1.532929 0.000000 8 C 2.541315 1.532757 0.000000 9 N 3.815496 2.452651 1.446450 0.000000 10 C 5.048990 3.785909 2.525691 1.371961 0.000000 11 O 6.087534 4.707503 3.633496 2.274220 1.230329 12 N 5.318027 4.348898 2.853128 2.324624 1.367967 13 H 2.640400 3.971340 4.816300 6.110181 7.239859 14 H 2.147800 2.790658 4.212546 5.146930 6.480702 15 H 3.340522 3.893764 5.346139 6.170708 7.523044 16 H 2.672188 3.268338 4.472694 5.400379 6.672905 17 H 1.101450 2.146412 2.757024 4.086763 5.196900 18 H 1.097946 2.170176 2.759165 4.105052 5.221199 19 H 2.165900 1.097858 2.159223 2.684905 3.997557 20 H 2.159417 1.095281 2.165503 2.699560 4.028873 21 H 2.757818 2.161279 1.103559 2.113368 2.883118 22 H 2.765763 2.159273 1.101775 2.093059 2.841376 23 H 4.059500 2.549573 2.123089 1.005562 1.993284 24 H 6.312468 5.347016 3.855376 3.223842 2.027115 25 H 4.779833 4.063989 2.540360 2.567228 2.102950 11 12 13 14 15 11 O 0.000000 12 N 2.275396 0.000000 13 H 8.324483 7.283088 0.000000 14 H 7.336923 6.999472 2.553788 0.000000 15 H 8.271112 8.163496 4.215751 2.383785 0.000000 16 H 7.497852 7.184140 4.219223 2.919684 1.608541 17 H 6.301520 5.274481 2.064428 2.479980 4.179694 18 H 6.305176 5.334878 3.103937 3.055262 3.656982 19 H 4.786308 4.695130 4.070911 2.589976 4.095835 20 H 4.782061 4.780305 4.690951 3.109652 3.515326 21 H 4.008312 2.926681 5.082539 4.724496 5.519628 22 H 4.011655 2.796417 4.516664 4.391807 5.902703 23 H 2.417647 3.198979 6.425180 5.061027 5.892018 24 H 2.477764 1.002802 8.221347 7.994373 9.154015 25 H 3.193176 1.003729 6.584715 6.596443 7.822909 16 17 18 19 20 16 H 0.000000 17 H 3.682281 0.000000 18 H 2.547350 1.760400 0.000000 19 H 3.886544 2.485561 3.075652 0.000000 20 H 2.803401 3.054751 2.535375 1.757796 0.000000 21 H 4.367565 3.083045 2.517681 3.067082 2.518047 22 H 5.132950 2.523107 3.072164 2.500263 3.068493 23 H 5.267240 4.495832 4.449040 2.598466 2.478051 24 H 8.152015 6.237265 6.296127 5.661707 5.745483 25 H 6.792790 4.631362 4.712103 4.521494 4.630094 21 22 23 24 25 21 H 0.000000 22 H 1.772432 0.000000 23 H 2.800305 2.900530 0.000000 24 H 3.868527 3.753053 4.004041 0.000000 25 H 2.460866 2.268605 3.554102 1.729728 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.613503 0.332088 -0.000606 2 8 0 4.523746 -0.158228 0.621347 3 8 0 3.742237 1.600726 -0.485059 4 6 0 2.318725 -0.435012 -0.333866 5 7 0 2.310674 -1.777554 0.228191 6 6 0 1.035300 0.319928 0.073758 7 6 0 -0.246912 -0.430652 -0.303645 8 6 0 -1.504744 0.316158 0.154044 9 7 0 -2.698125 -0.409346 -0.222393 10 6 0 -4.000660 -0.031457 -0.015318 11 8 0 -4.942053 -0.771544 -0.297735 12 7 0 -4.188219 1.217274 0.510824 13 1 0 2.924541 1.882260 -0.906854 14 1 0 2.302747 -0.538147 -1.433004 15 1 0 3.194719 -2.227510 -0.007216 16 1 0 2.336376 -1.698372 1.246045 17 1 0 1.004762 1.309886 -0.408157 18 1 0 1.059237 0.503852 1.155924 19 1 0 -0.286671 -0.572423 -1.391584 20 1 0 -0.226094 -1.431492 0.140793 21 1 0 -1.456557 0.467104 1.246168 22 1 0 -1.516372 1.316032 -0.308585 23 1 0 -2.609376 -1.361180 -0.534308 24 1 0 -5.137079 1.504850 0.661071 25 1 0 -3.443266 1.838564 0.768731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7748398 0.2617786 0.2462329 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.3790457382 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.407650133 A.U. after 12 cycles Convg = 0.8041D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009458777 RMS 0.001701567 Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 3.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00071 0.00228 0.00231 0.00329 0.00715 Eigenvalues --- 0.01762 0.02204 0.03047 0.03099 0.03141 Eigenvalues --- 0.03202 0.03215 0.03503 0.03645 0.04056 Eigenvalues --- 0.04415 0.04548 0.04737 0.04784 0.04840 Eigenvalues --- 0.05661 0.05783 0.06908 0.08157 0.08303 Eigenvalues --- 0.09445 0.12011 0.12241 0.12798 0.15624 Eigenvalues --- 0.15812 0.15955 0.16022 0.16079 0.16457 Eigenvalues --- 0.17876 0.19526 0.21580 0.22008 0.22102 Eigenvalues --- 0.23008 0.24759 0.25045 0.25713 0.27254 Eigenvalues --- 0.27835 0.29127 0.30088 0.33083 0.34150 Eigenvalues --- 0.34287 0.34299 0.34337 0.34387 0.34427 Eigenvalues --- 0.34533 0.36417 0.44019 0.44074 0.46097 Eigenvalues --- 0.52574 0.57534 0.61131 0.61349 0.67394 Eigenvalues --- 0.70235 0.75209 0.95389 1.013041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.952 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.66776 -1.66776 Cosine: 0.952 > 0.500 Length: 1.099 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.10598072 RMS(Int)= 0.03374946 Iteration 2 RMS(Cart)= 0.05940535 RMS(Int)= 0.00274599 Iteration 3 RMS(Cart)= 0.00385156 RMS(Int)= 0.00029819 Iteration 4 RMS(Cart)= 0.00000949 RMS(Int)= 0.00029807 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029807 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28006 -0.00089 -0.00297 -0.00189 -0.00486 2.27520 R2 2.57773 -0.00325 -0.00717 0.00237 -0.00480 2.57293 R3 2.91285 0.00058 -0.00122 0.00305 0.00182 2.91467 R4 1.81826 0.00946 0.01268 0.00847 0.02115 1.83941 R5 2.75044 0.00143 0.00383 -0.00464 -0.00080 2.74964 R6 2.91733 0.00023 -0.00709 0.00964 0.00255 2.91988 R7 2.08641 -0.00113 0.00059 -0.00351 -0.00292 2.08349 R8 1.92661 0.00009 0.00200 -0.00095 0.00105 1.92765 R9 1.92989 0.00018 0.00234 -0.00138 0.00095 1.93084 R10 2.89682 0.00009 -0.00207 0.00058 -0.00149 2.89533 R11 2.08144 -0.00080 -0.00132 -0.00298 -0.00430 2.07714 R12 2.07482 0.00105 0.00187 0.00185 0.00372 2.07854 R13 2.89649 -0.00072 -0.00403 -0.00076 -0.00479 2.89170 R14 2.07465 0.00030 0.00160 0.00042 0.00202 2.07667 R15 2.06978 -0.00027 0.00154 -0.00192 -0.00038 2.06940 R16 2.73340 0.00289 0.00788 0.00349 0.01137 2.74477 R17 2.08542 -0.00003 -0.00004 0.00013 0.00009 2.08552 R18 2.08205 0.00001 -0.00058 -0.00074 -0.00132 2.08073 R19 2.59263 0.00632 0.00801 0.00870 0.01671 2.60934 R20 1.90024 0.00385 0.00944 0.00256 0.01200 1.91224 R21 2.32498 -0.00390 -0.00222 -0.00547 -0.00769 2.31730 R22 2.58508 0.00716 0.00675 0.00927 0.01602 2.60110 R23 1.89502 0.00386 0.00913 0.00244 0.01157 1.90659 R24 1.89677 0.00284 0.00738 0.00093 0.00831 1.90509 A1 2.08268 0.00359 0.01714 0.00509 0.02199 2.10467 A2 2.14470 0.00146 0.01171 0.00964 0.02110 2.16580 A3 2.05480 -0.00504 -0.02678 -0.01525 -0.04227 2.01253 A4 1.92582 -0.00003 -0.01223 0.00361 -0.00863 1.91719 A5 1.96081 0.00087 0.01370 -0.00422 0.00849 1.96930 A6 1.98000 -0.00355 -0.02627 -0.03055 -0.05681 1.92319 A7 1.84822 0.00073 0.00600 0.01706 0.02289 1.87111 A8 1.92252 0.00179 -0.00538 0.00628 0.00047 1.92298 A9 1.87360 -0.00066 0.01549 0.00015 0.01527 1.88886 A10 1.87183 0.00091 -0.00093 0.01435 0.01368 1.88551 A11 1.88929 0.00089 0.00978 0.00856 0.01834 1.90763 A12 1.88938 0.00027 0.00299 -0.00718 -0.00420 1.88518 A13 1.81577 -0.00019 -0.00649 0.00480 -0.00170 1.81407 A14 1.97244 -0.00042 -0.01177 0.00610 -0.00575 1.96669 A15 1.92521 -0.00069 0.00338 -0.00658 -0.00327 1.92195 A16 1.90079 0.00037 -0.01047 0.00124 -0.00933 1.89147 A17 1.88511 0.00120 0.02761 0.00137 0.02898 1.91409 A18 1.92082 -0.00009 -0.00171 0.00307 0.00118 1.92200 A19 1.85593 -0.00037 -0.00631 -0.00596 -0.01240 1.84353 A20 1.95447 0.00133 0.00600 0.00449 0.01050 1.96497 A21 1.91505 -0.00044 -0.00316 0.00118 -0.00198 1.91307 A22 1.90882 -0.00065 -0.00205 -0.00782 -0.00989 1.89893 A23 1.90615 -0.00053 -0.00478 -0.00046 -0.00524 1.90092 A24 1.91734 -0.00014 0.00101 0.00085 0.00189 1.91923 A25 1.85959 0.00037 0.00280 0.00164 0.00442 1.86401 A26 1.93367 -0.00106 -0.00460 -0.00265 -0.00725 1.92641 A27 1.90321 0.00040 0.00453 0.00218 0.00670 1.90991 A28 1.90228 0.00041 0.00280 0.00093 0.00368 1.90597 A29 1.94140 0.00030 0.00186 0.00265 0.00453 1.94594 A30 1.91474 0.00027 -0.00317 -0.00278 -0.00595 1.90879 A31 1.86698 -0.00028 -0.00120 -0.00023 -0.00144 1.86554 A32 2.22164 0.00005 -0.00078 -0.00234 -0.00472 2.21693 A33 2.07452 0.00003 0.00057 -0.00448 -0.00558 2.06894 A34 1.97287 -0.00012 -0.00739 -0.00010 -0.00912 1.96375 A35 2.12481 0.00087 0.00228 0.00275 0.00502 2.12984 A36 2.02601 -0.00157 -0.00338 -0.00442 -0.00780 2.01821 A37 2.13233 0.00070 0.00108 0.00162 0.00270 2.13502 A38 2.03659 -0.00044 -0.00673 0.00074 -0.00603 2.03057 A39 2.16772 0.00077 0.00833 0.00089 0.00918 2.17690 A40 2.07860 -0.00033 -0.00176 -0.00179 -0.00359 2.07501 D1 -3.07670 -0.00092 0.03633 -0.03577 0.00057 -3.07613 D2 0.11165 -0.00130 -0.00281 -0.02408 -0.02690 0.08474 D3 0.03832 -0.00052 -0.21212 -0.12038 -0.33247 -0.29415 D4 2.23311 -0.00027 -0.22960 -0.14035 -0.36976 1.86335 D5 -2.00180 -0.00063 -0.24131 -0.12866 -0.37020 -2.37200 D6 3.13138 -0.00007 -0.17133 -0.13268 -0.30397 2.82740 D7 -0.95702 0.00019 -0.18881 -0.15264 -0.34126 -1.29828 D8 1.09126 -0.00017 -0.20052 -0.14096 -0.34170 0.74955 D9 -0.85280 -0.00164 -0.02115 -0.07956 -0.10098 -0.95378 D10 1.10526 -0.00128 -0.02244 -0.07331 -0.09602 1.00923 D11 -3.07851 0.00098 0.00749 -0.04059 -0.03289 -3.11140 D12 -1.12045 0.00134 0.00619 -0.03434 -0.02793 -1.14838 D13 1.17210 -0.00068 0.00268 -0.06110 -0.05836 1.11373 D14 3.13015 -0.00033 0.00139 -0.05485 -0.05341 3.07675 D15 3.10859 -0.00008 0.01247 -0.08401 -0.07185 3.03675 D16 0.99641 -0.00084 -0.01738 -0.08523 -0.10283 0.89358 D17 -1.03420 -0.00022 -0.00555 -0.07504 -0.08082 -1.11502 D18 -0.95955 -0.00024 0.00561 -0.10852 -0.10271 -1.06226 D19 -3.07173 -0.00099 -0.02424 -0.10974 -0.13369 3.07776 D20 1.18084 -0.00037 -0.01241 -0.09955 -0.11169 1.06916 D21 1.07413 0.00044 0.02068 -0.09690 -0.07627 0.99786 D22 -1.03805 -0.00031 -0.00917 -0.09812 -0.10726 -1.14530 D23 -3.06866 0.00031 0.00265 -0.08793 -0.08525 3.12928 D24 3.10754 0.00031 -0.00663 0.00914 0.00247 3.11000 D25 -1.05594 0.00022 -0.01087 0.01236 0.00146 -1.05447 D26 0.97796 0.00005 -0.01049 0.01051 0.00001 0.97797 D27 -1.04088 -0.00000 0.00953 0.00574 0.01526 -1.02562 D28 1.07884 -0.00008 0.00528 0.00897 0.01425 1.09308 D29 3.11273 -0.00026 0.00567 0.00711 0.01280 3.12553 D30 0.97834 0.00018 0.01650 0.00105 0.01756 0.99590 D31 3.09805 0.00010 0.01226 0.00428 0.01655 3.11461 D32 -1.15124 -0.00008 0.01264 0.00242 0.01511 -1.13613 D33 3.13504 -0.00002 -0.00384 -0.00032 -0.00418 3.13087 D34 -1.00582 -0.00007 -0.00147 0.00274 0.00124 -1.00457 D35 1.02657 0.00005 0.00115 0.00419 0.00535 1.03192 D36 1.01022 0.00002 -0.00052 -0.00445 -0.00496 1.00525 D37 -3.13064 -0.00003 0.00185 -0.00139 0.00045 -3.13019 D38 -1.09825 0.00009 0.00448 0.00006 0.00456 -1.09369 D39 -1.02345 -0.00004 -0.00171 -0.00664 -0.00834 -1.03179 D40 1.11887 -0.00009 0.00066 -0.00359 -0.00292 1.11595 D41 -3.13192 0.00002 0.00329 -0.00213 0.00118 -3.13074 D42 -3.10704 -0.00009 0.00501 0.00059 0.00561 -3.10144 D43 0.22794 0.00014 0.06220 0.04745 0.10961 0.33755 D44 1.05614 -0.00007 0.00115 -0.00217 -0.00099 1.05515 D45 -1.89206 0.00016 0.05834 0.04469 0.10301 -1.78905 D46 -1.00597 -0.00008 0.00349 -0.00175 0.00179 -1.00419 D47 2.32901 0.00014 0.06068 0.04511 0.10579 2.43480 D48 -3.05430 0.00013 0.02805 0.02288 0.05077 -3.00353 D49 0.09701 0.00017 0.02971 0.02778 0.05734 0.15435 D50 -0.09664 -0.00008 -0.02576 -0.02209 -0.04769 -0.14433 D51 3.05467 -0.00004 -0.02410 -0.01719 -0.04112 3.01355 D52 3.13571 -0.00003 -0.00227 -0.00235 -0.00462 3.13110 D53 -0.03150 -0.00010 -0.01025 -0.00982 -0.02006 -0.05157 D54 0.00388 0.00002 -0.00060 0.00257 0.00196 0.00585 D55 3.11986 -0.00006 -0.00859 -0.00490 -0.01349 3.10637 Item Value Threshold Converged? Maximum Force 0.009459 0.002500 NO RMS Force 0.001702 0.001667 NO Maximum Displacement 0.757622 0.010000 NO RMS Displacement 0.149155 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.203983 0.000000 3 O 1.361539 2.229737 0.000000 4 C 1.542378 2.431101 2.455254 0.000000 5 N 2.497558 2.823444 3.699193 1.455044 0.000000 6 C 2.532086 3.390663 3.117816 1.545132 2.460824 7 C 3.909489 4.769457 4.468806 2.561394 2.990319 8 C 5.078243 5.891317 5.499723 3.928092 4.386716 9 N 6.318076 7.148072 6.758245 5.010575 5.259219 10 C 7.588584 8.403366 7.964479 6.343410 6.605607 11 O 8.598784 9.410188 9.015945 7.267757 7.394470 12 N 7.823677 8.615678 8.081242 6.770830 7.207901 13 H 1.923836 3.019571 0.973376 2.401547 3.804278 14 H 2.144903 3.174980 2.594583 1.102535 2.082337 15 H 2.660685 2.783050 3.836173 2.034397 1.020070 16 H 2.666160 2.636252 3.989955 2.020055 1.021758 17 H 2.705212 3.691673 2.789765 2.182666 3.409576 18 H 2.780567 3.299217 3.546782 2.160700 2.704409 19 H 4.186681 5.191138 4.540112 2.807313 3.371176 20 H 4.213195 4.895970 5.025535 2.758724 2.609724 21 H 5.204751 5.835984 5.755313 4.204215 4.519205 22 H 5.176835 6.081421 5.329909 4.226488 4.987726 23 H 6.441752 7.247891 6.988466 5.010292 5.040845 24 H 8.814602 9.595876 9.045439 7.778788 8.202315 25 H 7.211259 7.981401 7.409618 6.302567 6.862770 6 7 8 9 10 6 C 0.000000 7 C 1.532141 0.000000 8 C 2.547519 1.530220 0.000000 9 N 3.820268 2.449270 1.452468 0.000000 10 C 5.063283 3.790369 2.536019 1.380803 0.000000 11 O 6.098602 4.713124 3.641010 2.281757 1.226261 12 N 5.329641 4.347391 2.857979 2.333610 1.376444 13 H 2.824332 3.989724 4.978077 6.166465 7.349352 14 H 2.158165 2.761784 4.197850 5.105856 6.452441 15 H 3.350808 3.925834 5.369557 6.194735 7.554762 16 H 2.683372 3.371205 4.558609 5.521368 6.798877 17 H 1.099176 2.165488 2.783864 4.118568 5.236172 18 H 1.099914 2.171819 2.777967 4.124103 5.253065 19 H 2.164560 1.098929 2.153934 2.672080 3.991392 20 H 2.151300 1.095077 2.164495 2.698496 4.037135 21 H 2.771955 2.164036 1.103608 2.121855 2.894807 22 H 2.779776 2.159251 1.101077 2.093480 2.842892 23 H 4.064710 2.556594 2.130288 1.011912 2.000164 24 H 6.330296 5.351609 3.865692 3.237600 2.035929 25 H 4.795128 4.065102 2.549274 2.582441 2.119411 11 12 13 14 15 11 O 0.000000 12 N 2.281129 0.000000 13 H 8.381796 7.485074 0.000000 14 H 7.303220 6.976914 2.252657 0.000000 15 H 8.298932 8.197563 4.065045 2.387539 0.000000 16 H 7.629108 7.295966 4.253175 2.923757 1.608306 17 H 6.345069 5.294864 2.314305 2.529642 4.187200 18 H 6.324049 5.379864 3.494896 3.060073 3.627037 19 H 4.792609 4.670168 3.894604 2.554596 4.147292 20 H 4.785165 4.795352 4.680723 3.048977 3.536074 21 H 4.004173 2.954060 5.389552 4.722328 5.537941 22 H 4.019573 2.770851 4.714334 4.404227 5.934693 23 H 2.425099 3.209725 6.415886 5.024096 5.907716 24 H 2.483427 1.008924 8.440541 7.978222 9.193503 25 H 3.204696 1.008128 6.852197 6.585319 7.861998 16 17 18 19 20 16 H 0.000000 17 H 3.653357 0.000000 18 H 2.493392 1.751949 0.000000 19 H 4.003329 2.512950 3.077538 0.000000 20 H 2.944284 3.062154 2.522465 1.761389 0.000000 21 H 4.439819 3.102784 2.546259 3.066960 2.521866 22 H 5.197599 2.562611 3.102924 2.495089 3.068716 23 H 5.384645 4.544626 4.443666 2.631240 2.459567 24 H 8.269704 6.264216 6.346928 5.643816 5.765626 25 H 6.894071 4.643474 4.769618 4.493151 4.653208 21 22 23 24 25 21 H 0.000000 22 H 1.770963 0.000000 23 H 2.777956 2.927214 0.000000 24 H 3.896675 3.736978 4.018192 0.000000 25 H 2.507542 2.230876 3.571233 1.736962 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.581142 -0.355933 0.016808 2 8 0 -4.354012 -0.057886 0.890545 3 8 0 -3.795120 -1.460090 -0.750549 4 6 0 -2.322469 0.461071 -0.339809 5 7 0 -2.355004 1.812289 0.198991 6 6 0 -1.053567 -0.275525 0.144698 7 6 0 0.238271 0.412466 -0.308380 8 6 0 1.493060 -0.293790 0.209580 9 7 0 2.686921 0.387984 -0.258977 10 6 0 3.998046 0.018205 -0.033520 11 8 0 4.940067 0.736272 -0.350841 12 7 0 4.176850 -1.215053 0.551036 13 1 0 -3.049673 -1.585949 -1.363680 14 1 0 -2.278611 0.529282 -1.439357 15 1 0 -3.211072 2.276058 -0.105328 16 1 0 -2.458448 1.745579 1.213308 17 1 0 -1.062199 -1.316189 -0.209044 18 1 0 -1.085390 -0.335493 1.242515 19 1 0 0.274319 0.443141 -1.406289 20 1 0 0.224588 1.451558 0.037012 21 1 0 1.459924 -0.339766 1.311732 22 1 0 1.499761 -1.333137 -0.153852 23 1 0 2.603543 1.344567 -0.578294 24 1 0 5.131196 -1.500042 0.712069 25 1 0 3.430012 -1.821487 0.852355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6716933 0.2623093 0.2494829 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.0965495721 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.408856635 A.U. after 16 cycles Convg = 0.3924D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003635933 RMS 0.000667304 Step number 13 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.38D-01 RLast= 9.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00112 0.00225 0.00231 0.00304 0.00616 Eigenvalues --- 0.01755 0.02154 0.02841 0.03062 0.03133 Eigenvalues --- 0.03201 0.03208 0.03460 0.03608 0.04123 Eigenvalues --- 0.04505 0.04572 0.04734 0.04762 0.04842 Eigenvalues --- 0.05647 0.05899 0.06703 0.08189 0.08283 Eigenvalues --- 0.09424 0.11981 0.12234 0.12762 0.15559 Eigenvalues --- 0.15837 0.15914 0.16028 0.16087 0.16451 Eigenvalues --- 0.17247 0.18906 0.21705 0.22007 0.22158 Eigenvalues --- 0.22933 0.24980 0.25671 0.26265 0.27570 Eigenvalues --- 0.27895 0.29184 0.30663 0.33149 0.34027 Eigenvalues --- 0.34287 0.34304 0.34338 0.34385 0.34449 Eigenvalues --- 0.34547 0.36362 0.44030 0.44099 0.46213 Eigenvalues --- 0.52535 0.59298 0.61250 0.61353 0.66923 Eigenvalues --- 0.70127 0.75565 0.95367 1.012831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.962 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.89254 0.10746 Cosine: 0.962 > 0.500 Length: 1.039 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.06877852 RMS(Int)= 0.00684089 Iteration 2 RMS(Cart)= 0.01073912 RMS(Int)= 0.00016714 Iteration 3 RMS(Cart)= 0.00015918 RMS(Int)= 0.00011658 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011658 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27520 0.00173 0.00052 0.00036 0.00089 2.27609 R2 2.57293 0.00042 0.00052 -0.01049 -0.00997 2.56296 R3 2.91467 0.00042 -0.00020 0.00761 0.00741 2.92208 R4 1.83941 -0.00151 -0.00227 0.01426 0.01199 1.85140 R5 2.74964 0.00048 0.00009 0.01049 0.01058 2.76021 R6 2.91988 0.00005 -0.00027 -0.00418 -0.00445 2.91543 R7 2.08349 -0.00107 0.00031 -0.00685 -0.00654 2.07695 R8 1.92765 -0.00033 -0.00011 0.00030 0.00018 1.92784 R9 1.93084 -0.00037 -0.00010 0.00015 0.00004 1.93089 R10 2.89533 0.00036 0.00016 0.00041 0.00057 2.89589 R11 2.07714 0.00014 0.00046 -0.00127 -0.00081 2.07633 R12 2.07854 -0.00024 -0.00040 0.00382 0.00342 2.08195 R13 2.89170 0.00016 0.00052 -0.00365 -0.00313 2.88856 R14 2.07667 -0.00025 -0.00022 0.00095 0.00073 2.07740 R15 2.06940 0.00021 0.00004 0.00021 0.00025 2.06965 R16 2.74477 -0.00034 -0.00122 0.00832 0.00710 2.75187 R17 2.08552 -0.00008 -0.00001 -0.00078 -0.00079 2.08473 R18 2.08073 -0.00017 0.00014 -0.00026 -0.00011 2.08062 R19 2.60934 0.00010 -0.00180 0.01231 0.01051 2.61985 R20 1.91224 -0.00145 -0.00129 0.00757 0.00628 1.91852 R21 2.31730 -0.00079 0.00083 -0.00637 -0.00554 2.31176 R22 2.60110 0.00006 -0.00172 0.01308 0.01136 2.61246 R23 1.90659 -0.00163 -0.00124 0.00731 0.00607 1.91266 R24 1.90509 -0.00144 -0.00089 0.00513 0.00423 1.90932 A1 2.10467 -0.00161 -0.00236 0.01033 0.00733 2.11201 A2 2.16580 -0.00200 -0.00227 -0.01395 -0.01683 2.14897 A3 2.01253 0.00364 0.00454 0.00482 0.00874 2.02128 A4 1.91719 0.00085 0.00093 0.00157 0.00250 1.91969 A5 1.96930 0.00043 -0.00091 -0.00543 -0.00627 1.96304 A6 1.92319 -0.00113 0.00610 -0.00974 -0.00366 1.91953 A7 1.87111 0.00068 -0.00246 0.00960 0.00712 1.87823 A8 1.92298 0.00042 -0.00005 0.00000 -0.00002 1.92296 A9 1.88886 -0.00074 -0.00164 -0.00609 -0.00769 1.88118 A10 1.88551 0.00035 -0.00147 0.01288 0.01138 1.89690 A11 1.90763 -0.00049 -0.00197 0.00290 0.00092 1.90854 A12 1.88518 -0.00050 0.00045 0.00377 0.00420 1.88938 A13 1.81407 0.00087 0.00018 0.01494 0.01508 1.82914 A14 1.96669 0.00112 0.00062 -0.00282 -0.00220 1.96449 A15 1.92195 -0.00100 0.00035 -0.01273 -0.01236 1.90958 A16 1.89147 -0.00044 0.00100 -0.00431 -0.00333 1.88814 A17 1.91409 0.00009 -0.00311 0.01871 0.01560 1.92968 A18 1.92200 -0.00031 -0.00013 -0.00376 -0.00391 1.91809 A19 1.84353 0.00049 0.00133 0.00506 0.00636 1.84989 A20 1.96497 -0.00010 -0.00113 0.01045 0.00933 1.97431 A21 1.91307 0.00015 0.00021 -0.00269 -0.00247 1.91060 A22 1.89893 0.00012 0.00106 -0.00694 -0.00588 1.89305 A23 1.90092 -0.00005 0.00056 -0.00489 -0.00432 1.89660 A24 1.91923 -0.00008 -0.00020 0.00040 0.00020 1.91943 A25 1.86401 -0.00004 -0.00048 0.00333 0.00284 1.86686 A26 1.92641 0.00034 0.00078 -0.00534 -0.00456 1.92186 A27 1.90991 -0.00013 -0.00072 0.00365 0.00292 1.91283 A28 1.90597 -0.00023 -0.00040 0.00330 0.00290 1.90887 A29 1.94594 -0.00006 -0.00049 -0.00226 -0.00275 1.94319 A30 1.90879 -0.00009 0.00064 0.00044 0.00108 1.90987 A31 1.86554 0.00016 0.00016 0.00054 0.00069 1.86622 A32 2.21693 0.00000 0.00051 0.00126 0.00189 2.21882 A33 2.06894 -0.00038 0.00060 -0.00020 0.00052 2.06946 A34 1.96375 0.00029 0.00098 -0.00036 0.00074 1.96449 A35 2.12984 -0.00006 -0.00054 0.00400 0.00346 2.13329 A36 2.01821 -0.00001 0.00084 -0.00693 -0.00609 2.01211 A37 2.13502 0.00006 -0.00029 0.00293 0.00264 2.13766 A38 2.03057 0.00032 0.00065 -0.00360 -0.00295 2.02762 A39 2.17690 -0.00041 -0.00099 0.00557 0.00458 2.18148 A40 2.07501 0.00008 0.00039 -0.00204 -0.00165 2.07336 D1 -3.07613 -0.00077 -0.00006 -0.03192 -0.03161 -3.10773 D2 0.08474 -0.00181 0.00289 -0.09824 -0.09572 -0.01098 D3 -0.29415 -0.00039 0.03573 0.13726 0.17310 -0.12105 D4 1.86335 -0.00038 0.03973 0.12604 0.16589 2.02924 D5 -2.37200 -0.00018 0.03978 0.14169 0.18163 -2.19037 D6 2.82740 0.00070 0.03266 0.20651 0.23903 3.06643 D7 -1.29828 0.00071 0.03667 0.19529 0.23182 -1.06646 D8 0.74955 0.00091 0.03672 0.21094 0.24756 0.99712 D9 -0.95378 -0.00119 0.01085 -0.11331 -0.10246 -1.05624 D10 1.00923 -0.00068 0.01032 -0.09246 -0.08211 0.92712 D11 -3.11140 -0.00035 0.00353 -0.09671 -0.09321 3.07858 D12 -1.14838 0.00016 0.00300 -0.07585 -0.07287 -1.22125 D13 1.11373 -0.00057 0.00627 -0.10867 -0.10239 1.01134 D14 3.07675 -0.00006 0.00574 -0.08781 -0.08204 2.99470 D15 3.03675 0.00013 0.00772 -0.04180 -0.03405 3.00270 D16 0.89358 -0.00005 0.01105 -0.05466 -0.04359 0.85000 D17 -1.11502 0.00015 0.00869 -0.05144 -0.04273 -1.15775 D18 -1.06226 0.00018 0.01104 -0.05564 -0.04463 -1.10689 D19 3.07776 -0.00000 0.01437 -0.06851 -0.05416 3.02360 D20 1.06916 0.00020 0.01200 -0.06528 -0.05331 1.01585 D21 0.99786 -0.00028 0.00820 -0.05538 -0.04719 0.95067 D22 -1.14530 -0.00045 0.01153 -0.06825 -0.05672 -1.20203 D23 3.12928 -0.00025 0.00916 -0.06502 -0.05587 3.07341 D24 3.11000 0.00006 -0.00027 -0.02310 -0.02336 3.08665 D25 -1.05447 0.00004 -0.00016 -0.02420 -0.02435 -1.07883 D26 0.97797 0.00014 -0.00000 -0.02565 -0.02563 0.95234 D27 -1.02562 -0.00037 -0.00164 -0.02781 -0.02947 -1.05509 D28 1.09308 -0.00040 -0.00153 -0.02891 -0.03046 1.06263 D29 3.12553 -0.00029 -0.00138 -0.03036 -0.03174 3.09379 D30 0.99590 0.00009 -0.00189 -0.01299 -0.01488 0.98102 D31 3.11461 0.00006 -0.00178 -0.01410 -0.01587 3.09873 D32 -1.13613 0.00017 -0.00162 -0.01554 -0.01715 -1.15329 D33 3.13087 -0.00004 0.00045 -0.00912 -0.00867 3.12219 D34 -1.00457 0.00002 -0.00013 -0.01303 -0.01318 -1.01775 D35 1.03192 0.00001 -0.00057 -0.00844 -0.00901 1.02291 D36 1.00525 -0.00013 0.00053 -0.00919 -0.00865 0.99660 D37 -3.13019 -0.00007 -0.00005 -0.01311 -0.01316 3.13984 D38 -1.09369 -0.00007 -0.00049 -0.00851 -0.00900 -1.10269 D39 -1.03179 -0.00001 0.00090 -0.01059 -0.00969 -1.04149 D40 1.11595 0.00006 0.00031 -0.01451 -0.01419 1.10176 D41 -3.13074 0.00005 -0.00013 -0.00991 -0.01003 -3.14077 D42 -3.10144 -0.00007 -0.00060 -0.01385 -0.01445 -3.11588 D43 0.33755 0.00022 -0.01178 -0.01679 -0.02856 0.30899 D44 1.05515 -0.00010 0.00011 -0.01325 -0.01315 1.04200 D45 -1.78905 0.00019 -0.01107 -0.01619 -0.02726 -1.81632 D46 -1.00419 -0.00020 -0.00019 -0.01282 -0.01302 -1.01720 D47 2.43480 0.00009 -0.01137 -0.01576 -0.02713 2.40767 D48 -3.00353 0.00020 -0.00546 0.00105 -0.00440 -3.00793 D49 0.15435 0.00024 -0.00616 0.00171 -0.00444 0.14991 D50 -0.14433 -0.00017 0.00512 0.00384 0.00896 -0.13537 D51 3.01355 -0.00013 0.00442 0.00450 0.00891 3.02246 D52 3.13110 0.00002 0.00050 0.00035 0.00084 3.13194 D53 -0.05157 -0.00012 0.00216 -0.00188 0.00028 -0.05129 D54 0.00585 0.00007 -0.00021 0.00100 0.00079 0.00663 D55 3.10637 -0.00007 0.00145 -0.00122 0.00022 3.10659 Item Value Threshold Converged? Maximum Force 0.003636 0.002500 NO RMS Force 0.000667 0.001667 YES Maximum Displacement 0.391718 0.010000 NO RMS Displacement 0.075520 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.204452 0.000000 3 O 1.356261 2.230083 0.000000 4 C 1.546299 2.424333 2.461039 0.000000 5 N 2.500249 2.787419 3.723294 1.460641 0.000000 6 C 2.530130 3.446214 2.996492 1.542777 2.463373 7 C 3.906223 4.811654 4.373013 2.557803 3.014369 8 C 5.082772 5.965380 5.368529 3.927919 4.393414 9 N 6.316831 7.207222 6.642436 5.004460 5.272887 10 C 7.598495 8.481530 7.847182 6.345916 6.617732 11 O 8.601741 9.475800 8.904085 7.263624 7.408354 12 N 7.840525 8.713174 7.946130 6.779489 7.209986 13 H 1.925563 3.026066 0.979720 2.411002 3.839927 14 H 2.151183 3.127129 2.701439 1.099075 2.078956 15 H 2.706546 2.766522 3.952293 2.040032 1.020167 16 H 2.635217 2.586180 3.933129 2.027920 1.021782 17 H 2.670879 3.721556 2.598861 2.171205 3.404685 18 H 2.796116 3.407381 3.401024 2.157480 2.678983 19 H 4.176890 5.203327 4.476387 2.812910 3.425955 20 H 4.206651 4.927859 4.948897 2.738471 2.620085 21 H 5.226503 5.946392 5.618401 4.207208 4.506482 22 H 5.181828 6.156829 5.185275 4.236869 5.002146 23 H 6.429596 7.285624 6.885199 4.992076 5.058867 24 H 8.835933 9.700573 8.911807 7.790795 8.205161 25 H 7.234418 8.090598 7.267753 6.317553 6.861893 6 7 8 9 10 6 C 0.000000 7 C 1.532441 0.000000 8 C 2.554287 1.528562 0.000000 9 N 3.825213 2.447055 1.456226 0.000000 10 C 5.077421 3.794606 2.545547 1.386366 0.000000 11 O 6.108504 4.715179 3.648795 2.286368 1.223329 12 N 5.345254 4.351144 2.862922 2.338903 1.382457 13 H 2.656419 3.851723 4.789245 6.000055 7.178653 14 H 2.162063 2.745562 4.196539 5.085244 6.445761 15 H 3.352370 3.913837 5.352310 6.165229 7.526912 16 H 2.724951 3.462474 4.635593 5.618512 6.893339 17 H 1.098746 2.176788 2.819796 4.148642 5.282818 18 H 1.101723 2.170581 2.778053 4.129091 5.263864 19 H 2.163300 1.099314 2.149573 2.660373 3.989035 20 H 2.147310 1.095212 2.163284 2.699019 4.039316 21 H 2.789094 2.164415 1.103190 2.122887 2.896830 22 H 2.787004 2.159889 1.101016 2.097479 2.857405 23 H 4.063656 2.550507 2.136683 1.015237 2.008123 24 H 6.349478 5.358423 3.873898 3.245802 2.042059 25 H 4.814003 4.071205 2.554517 2.589766 2.129308 11 12 13 14 15 11 O 0.000000 12 N 2.285614 0.000000 13 H 8.220777 7.291050 0.000000 14 H 7.281058 6.992682 2.404844 0.000000 15 H 8.262589 8.175794 4.184415 2.346918 0.000000 16 H 7.732859 7.366446 4.212171 2.919782 1.617837 17 H 6.383272 5.351944 2.047623 2.547113 4.182294 18 H 6.334712 5.383394 3.302020 3.060338 3.629133 19 H 4.785171 4.674699 3.802671 2.550296 4.148661 20 H 4.788383 4.793043 4.572465 2.994014 3.499872 21 H 4.006987 2.944962 5.191257 4.721908 5.517943 22 H 4.029593 2.786084 4.506068 4.432696 5.932663 23 H 2.433814 3.219978 6.268970 4.972045 5.866862 24 H 2.488903 1.012137 8.248336 7.998266 9.172293 25 H 3.211760 1.010369 6.648499 6.616980 7.848811 16 17 18 19 20 16 H 0.000000 17 H 3.665189 0.000000 18 H 2.513088 1.757270 0.000000 19 H 4.105012 2.512981 3.076224 0.000000 20 H 3.051742 3.066534 2.522175 1.763665 0.000000 21 H 4.503304 3.154468 2.557883 3.064969 2.517485 22 H 5.260577 2.603370 3.096749 2.496008 3.069197 23 H 5.499167 4.558896 4.453257 2.603597 2.463837 24 H 8.341020 6.326208 6.353605 5.651621 5.765699 25 H 6.950438 4.708292 4.770735 4.503901 4.650895 21 22 23 24 25 21 H 0.000000 22 H 1.771029 0.000000 23 H 2.790454 2.928266 0.000000 24 H 3.890880 3.755316 4.031433 0.000000 25 H 2.495061 2.250058 3.583091 1.740810 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.590064 -0.352939 -0.031588 2 8 0 -4.447958 0.009049 0.732407 3 8 0 -3.660869 -1.563482 -0.639056 4 6 0 -2.324192 0.480781 -0.337397 5 7 0 -2.369010 1.807716 0.271459 6 6 0 -1.066413 -0.278519 0.133365 7 6 0 0.232265 0.401377 -0.313348 8 6 0 1.486635 -0.297604 0.210564 9 7 0 2.678927 0.384554 -0.272856 10 6 0 3.998665 0.032162 -0.035953 11 8 0 4.934540 0.745163 -0.371063 12 7 0 4.181258 -1.188738 0.586341 13 1 0 -2.869098 -1.704227 -1.198645 14 1 0 -2.268326 0.613138 -1.427042 15 1 0 -3.171773 2.320362 -0.093927 16 1 0 -2.562446 1.695983 1.268523 17 1 0 -1.106075 -1.313513 -0.233320 18 1 0 -1.096116 -0.344655 1.232700 19 1 0 0.274914 0.424187 -1.411598 20 1 0 0.213930 1.442071 0.027398 21 1 0 1.460446 -0.327407 1.313040 22 1 0 1.495403 -1.341877 -0.138225 23 1 0 2.586336 1.331041 -0.628236 24 1 0 5.140184 -1.463362 0.757991 25 1 0 3.437328 -1.793837 0.904569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6847024 0.2633819 0.2492529 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.2899770682 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.408553580 A.U. after 13 cycles Convg = 0.7734D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007814655 RMS 0.001589524 Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.38D-01 RLast= 5.95D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00200 0.00231 0.00244 0.00350 0.00534 Eigenvalues --- 0.01768 0.02202 0.03003 0.03072 0.03135 Eigenvalues --- 0.03200 0.03214 0.03421 0.03641 0.04266 Eigenvalues --- 0.04595 0.04631 0.04730 0.04767 0.04974 Eigenvalues --- 0.05638 0.05905 0.06733 0.08330 0.08502 Eigenvalues --- 0.09391 0.12179 0.12558 0.12736 0.15564 Eigenvalues --- 0.15869 0.15912 0.16017 0.16085 0.16269 Eigenvalues --- 0.17630 0.19464 0.21728 0.22005 0.22146 Eigenvalues --- 0.22978 0.24971 0.25292 0.26021 0.27261 Eigenvalues --- 0.27867 0.29196 0.30409 0.33164 0.34184 Eigenvalues --- 0.34287 0.34324 0.34335 0.34396 0.34443 Eigenvalues --- 0.34546 0.36673 0.44028 0.44108 0.46532 Eigenvalues --- 0.52822 0.60394 0.61330 0.61472 0.67519 Eigenvalues --- 0.70513 0.75676 0.95037 1.012821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.903 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.05049275 RMS(Int)= 0.00195436 Iteration 2 RMS(Cart)= 0.00303516 RMS(Int)= 0.00003047 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00003001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27609 0.00167 0.00000 0.00172 0.00172 2.27781 R2 2.56296 0.00319 0.00000 0.00802 0.00802 2.57098 R3 2.92208 0.00118 0.00000 -0.00159 -0.00159 2.92050 R4 1.85140 -0.00781 0.00000 -0.01014 -0.01014 1.84127 R5 2.76021 -0.00321 0.00000 -0.00689 -0.00689 2.75333 R6 2.91543 0.00277 0.00000 0.00487 0.00487 2.92029 R7 2.07695 0.00091 0.00000 0.00198 0.00198 2.07894 R8 1.92784 -0.00113 0.00000 -0.00159 -0.00159 1.92624 R9 1.93089 -0.00116 0.00000 -0.00144 -0.00144 1.92945 R10 2.89589 -0.00049 0.00000 0.00010 0.00010 2.89599 R11 2.07633 -0.00013 0.00000 0.00050 0.00050 2.07683 R12 2.08195 -0.00145 0.00000 -0.00389 -0.00389 2.07806 R13 2.88856 0.00082 0.00000 0.00290 0.00290 2.89146 R14 2.07740 -0.00030 0.00000 -0.00118 -0.00118 2.07622 R15 2.06965 0.00015 0.00000 0.00084 0.00084 2.07049 R16 2.75187 -0.00267 0.00000 -0.00576 -0.00576 2.74611 R17 2.08473 -0.00002 0.00000 0.00025 0.00025 2.08498 R18 2.08062 -0.00011 0.00000 -0.00028 -0.00028 2.08034 R19 2.61985 -0.00449 0.00000 -0.00677 -0.00677 2.61308 R20 1.91852 -0.00441 0.00000 -0.00689 -0.00689 1.91163 R21 2.31176 0.00166 0.00000 0.00280 0.00280 2.31456 R22 2.61246 -0.00466 0.00000 -0.00716 -0.00716 2.60530 R23 1.91266 -0.00444 0.00000 -0.00696 -0.00696 1.90570 R24 1.90932 -0.00356 0.00000 -0.00537 -0.00537 1.90395 A1 2.11201 -0.00496 0.00000 -0.01249 -0.01262 2.09939 A2 2.14897 0.00083 0.00000 0.00453 0.00440 2.15338 A3 2.02128 0.00422 0.00000 0.00915 0.00903 2.03030 A4 1.91969 0.00071 0.00000 0.00396 0.00396 1.92365 A5 1.96304 -0.00037 0.00000 0.00680 0.00680 1.96984 A6 1.91953 0.00257 0.00000 0.00139 0.00139 1.92092 A7 1.87823 -0.00052 0.00000 0.00128 0.00129 1.87952 A8 1.92296 -0.00153 0.00000 -0.00214 -0.00216 1.92080 A9 1.88118 0.00017 0.00000 -0.00299 -0.00301 1.87817 A10 1.89690 -0.00034 0.00000 -0.00475 -0.00476 1.89214 A11 1.90854 -0.00059 0.00000 -0.00295 -0.00296 1.90558 A12 1.88938 -0.00059 0.00000 -0.00295 -0.00295 1.88643 A13 1.82914 -0.00003 0.00000 -0.00318 -0.00319 1.82595 A14 1.96449 0.00028 0.00000 0.00382 0.00382 1.96831 A15 1.90958 0.00193 0.00000 0.00791 0.00792 1.91751 A16 1.88814 -0.00058 0.00000 -0.00282 -0.00282 1.88532 A17 1.92968 -0.00189 0.00000 -0.00900 -0.00901 1.92067 A18 1.91809 0.00038 0.00000 0.00156 0.00156 1.91965 A19 1.84989 -0.00011 0.00000 -0.00165 -0.00165 1.84824 A20 1.97431 -0.00113 0.00000 -0.00698 -0.00698 1.96733 A21 1.91060 0.00052 0.00000 0.00363 0.00363 1.91424 A22 1.89305 0.00027 0.00000 0.00450 0.00449 1.89753 A23 1.89660 0.00036 0.00000 0.00222 0.00222 1.89882 A24 1.91943 0.00027 0.00000 -0.00133 -0.00133 1.91811 A25 1.86686 -0.00025 0.00000 -0.00178 -0.00178 1.86507 A26 1.92186 0.00090 0.00000 0.00445 0.00445 1.92631 A27 1.91283 -0.00039 0.00000 -0.00260 -0.00261 1.91022 A28 1.90887 -0.00036 0.00000 -0.00422 -0.00422 1.90465 A29 1.94319 -0.00015 0.00000 0.00244 0.00244 1.94563 A30 1.90987 -0.00031 0.00000 -0.00139 -0.00138 1.90849 A31 1.86622 0.00028 0.00000 0.00105 0.00105 1.86727 A32 2.21882 -0.00030 0.00000 -0.00173 -0.00180 2.21701 A33 2.06946 -0.00028 0.00000 -0.00391 -0.00398 2.06549 A34 1.96449 0.00048 0.00000 0.00053 0.00045 1.96495 A35 2.13329 -0.00040 0.00000 -0.00252 -0.00252 2.13077 A36 2.01211 0.00070 0.00000 0.00369 0.00369 2.01580 A37 2.13766 -0.00030 0.00000 -0.00119 -0.00119 2.13647 A38 2.02762 0.00074 0.00000 0.00426 0.00425 2.03187 A39 2.18148 -0.00106 0.00000 -0.00609 -0.00609 2.17539 A40 2.07336 0.00032 0.00000 0.00165 0.00164 2.07500 D1 -3.10773 -0.00244 0.00000 -0.02157 -0.02145 -3.12919 D2 -0.01098 0.00000 0.00000 0.00756 0.00745 -0.00353 D3 -0.12105 0.00038 0.00000 -0.10466 -0.10463 -0.22568 D4 2.02924 0.00001 0.00000 -0.10162 -0.10157 1.92767 D5 -2.19037 0.00073 0.00000 -0.10580 -0.10576 -2.29613 D6 3.06643 -0.00195 0.00000 -0.13400 -0.13404 2.93240 D7 -1.06646 -0.00232 0.00000 -0.13095 -0.13098 -1.19744 D8 0.99712 -0.00161 0.00000 -0.13513 -0.13517 0.86194 D9 -1.05624 0.00096 0.00000 -0.01027 -0.01027 -1.06651 D10 0.92712 0.00031 0.00000 -0.01708 -0.01707 0.91005 D11 3.07858 -0.00097 0.00000 -0.01531 -0.01531 3.06327 D12 -1.22125 -0.00162 0.00000 -0.02212 -0.02212 -1.24336 D13 1.01134 0.00021 0.00000 -0.00660 -0.00661 1.00473 D14 2.99470 -0.00044 0.00000 -0.01342 -0.01342 2.98129 D15 3.00270 -0.00007 0.00000 0.01908 0.01909 3.02179 D16 0.85000 0.00076 0.00000 0.02224 0.02224 0.87223 D17 -1.15775 0.00019 0.00000 0.02155 0.02156 -1.13619 D18 -1.10689 0.00018 0.00000 0.02721 0.02721 -1.07968 D19 3.02360 0.00100 0.00000 0.03037 0.03036 3.05395 D20 1.01585 0.00043 0.00000 0.02968 0.02968 1.04553 D21 0.95067 -0.00070 0.00000 0.01952 0.01953 0.97021 D22 -1.20203 0.00012 0.00000 0.02268 0.02268 -1.17935 D23 3.07341 -0.00045 0.00000 0.02199 0.02200 3.09541 D24 3.08665 -0.00067 0.00000 -0.00789 -0.00788 3.07876 D25 -1.07883 -0.00060 0.00000 -0.00716 -0.00716 -1.08599 D26 0.95234 -0.00046 0.00000 -0.00477 -0.00476 0.94758 D27 -1.05509 0.00065 0.00000 -0.00153 -0.00154 -1.05663 D28 1.06263 0.00072 0.00000 -0.00080 -0.00082 1.06181 D29 3.09379 0.00086 0.00000 0.00159 0.00159 3.09538 D30 0.98102 -0.00038 0.00000 -0.00795 -0.00795 0.97307 D31 3.09873 -0.00030 0.00000 -0.00722 -0.00722 3.09151 D32 -1.15329 -0.00017 0.00000 -0.00483 -0.00482 -1.15811 D33 3.12219 0.00007 0.00000 -0.00260 -0.00261 3.11958 D34 -1.01775 0.00022 0.00000 0.00165 0.00165 -1.01610 D35 1.02291 0.00012 0.00000 -0.00100 -0.00100 1.02190 D36 0.99660 -0.00010 0.00000 -0.00418 -0.00418 0.99242 D37 3.13984 0.00005 0.00000 0.00008 0.00007 3.13991 D38 -1.10269 -0.00005 0.00000 -0.00258 -0.00258 -1.10527 D39 -1.04149 -0.00016 0.00000 -0.00258 -0.00257 -1.04406 D40 1.10176 -0.00001 0.00000 0.00168 0.00168 1.10344 D41 -3.14077 -0.00011 0.00000 -0.00098 -0.00097 3.14144 D42 -3.11588 -0.00009 0.00000 0.00207 0.00208 -3.11380 D43 0.30899 0.00027 0.00000 0.02531 0.02531 0.33429 D44 1.04200 -0.00012 0.00000 0.00067 0.00067 1.04267 D45 -1.81632 0.00024 0.00000 0.02391 0.02390 -1.79242 D46 -1.01720 -0.00018 0.00000 -0.00124 -0.00123 -1.01843 D47 2.40767 0.00018 0.00000 0.02201 0.02200 2.42967 D48 -3.00793 0.00020 0.00000 0.01050 0.01051 -2.99742 D49 0.14991 0.00025 0.00000 0.01191 0.01192 0.16183 D50 -0.13537 -0.00024 0.00000 -0.01217 -0.01218 -0.14755 D51 3.02246 -0.00019 0.00000 -0.01076 -0.01077 3.01169 D52 3.13194 0.00005 0.00000 0.00098 0.00098 3.13291 D53 -0.05129 -0.00012 0.00000 -0.00425 -0.00425 -0.05554 D54 0.00663 0.00010 0.00000 0.00241 0.00241 0.00904 D55 3.10659 -0.00007 0.00000 -0.00282 -0.00282 3.10377 Item Value Threshold Converged? Maximum Force 0.007815 0.002500 NO RMS Force 0.001590 0.001667 YES Maximum Displacement 0.311420 0.010000 NO RMS Displacement 0.050872 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205365 0.000000 3 O 1.360503 2.226640 0.000000 4 C 1.545460 2.427170 2.470719 0.000000 5 N 2.502206 2.807224 3.723293 1.456997 0.000000 6 C 2.532782 3.411978 3.078875 1.545352 2.460711 7 C 3.911421 4.787021 4.443915 2.563251 3.000986 8 C 5.081520 5.914929 5.462742 3.929865 4.380922 9 N 6.320936 7.170045 6.726960 5.012574 5.263815 10 C 7.594221 8.428471 7.933151 6.347659 6.604742 11 O 8.602470 9.432185 8.987176 7.269808 7.396537 12 N 7.829247 8.642296 8.041843 6.775602 7.196881 13 H 1.927833 3.022595 0.974356 2.428716 3.841134 14 H 2.152187 3.158743 2.662213 1.100125 2.074374 15 H 2.711706 2.827808 3.916053 2.034160 1.019324 16 H 2.628924 2.567843 3.954273 2.022101 1.021019 17 H 2.691278 3.702880 2.719624 2.179485 3.407165 18 H 2.785322 3.336569 3.492770 2.156113 2.687076 19 H 4.194423 5.207976 4.534210 2.824891 3.412132 20 H 4.210405 4.907058 5.004563 2.746522 2.608055 21 H 5.211124 5.866861 5.714839 4.200397 4.491319 22 H 5.178138 6.102305 5.285914 4.233382 4.986389 23 H 6.440100 7.263533 6.960682 5.006413 5.049984 24 H 8.819345 9.621393 9.004845 7.782847 8.188470 25 H 7.215635 8.007597 7.364906 6.305950 6.844459 6 7 8 9 10 6 C 0.000000 7 C 1.532493 0.000000 8 C 2.549702 1.530095 0.000000 9 N 3.822289 2.449654 1.453180 0.000000 10 C 5.067673 3.792855 2.538476 1.382783 0.000000 11 O 6.101484 4.714362 3.642082 2.282862 1.224811 12 N 5.333071 4.349313 2.859162 2.335399 1.378668 13 H 2.796962 3.973834 4.955372 6.145690 7.331764 14 H 2.161548 2.756752 4.205699 5.104937 6.459939 15 H 3.348367 3.898719 5.338580 6.155080 7.513275 16 H 2.729611 3.454466 4.627688 5.610884 6.881307 17 H 1.099010 2.170481 2.806317 4.133344 5.259293 18 H 1.099663 2.170223 2.768564 4.121352 5.247862 19 H 2.165543 1.098690 2.152099 2.664588 3.989765 20 H 2.151006 1.095658 2.164001 2.703453 4.040463 21 H 2.779954 2.163943 1.103324 2.122040 2.892325 22 H 2.776628 2.158017 1.100870 2.093729 2.849543 23 H 4.063317 2.553179 2.128583 1.011592 2.002438 24 H 6.332874 5.353211 3.866244 3.239861 2.038341 25 H 4.796641 4.064606 2.547948 2.581498 2.120133 11 12 13 14 15 11 O 0.000000 12 N 2.282765 0.000000 13 H 8.364839 7.464399 0.000000 14 H 7.302773 6.996766 2.337367 0.000000 15 H 8.250540 8.161373 4.129221 2.336266 0.000000 16 H 7.719378 7.357917 4.248749 2.913658 1.614576 17 H 6.363392 5.324592 2.250673 2.543735 4.184277 18 H 6.320618 5.365937 3.457233 3.057802 3.635923 19 H 4.788367 4.672373 3.892703 2.569234 4.131932 20 H 4.788726 4.795410 4.668008 3.011883 3.486033 21 H 4.000416 2.948415 5.367542 4.723002 5.501892 22 H 4.024459 2.778334 4.686216 4.432830 5.915375 23 H 2.428394 3.212144 6.394747 5.004627 5.858340 24 H 2.487277 1.008452 8.420070 7.999336 9.154552 25 H 3.204718 1.007525 6.828784 6.609908 7.829610 16 17 18 19 20 16 H 0.000000 17 H 3.678839 0.000000 18 H 2.530426 1.754740 0.000000 19 H 4.096583 2.507954 3.076454 0.000000 20 H 3.040649 3.065066 2.528304 1.762355 0.000000 21 H 4.491864 3.140010 2.543139 3.065493 2.516457 22 H 5.251904 2.581845 3.080130 2.496302 3.067716 23 H 5.486178 4.549347 4.444935 2.615731 2.464404 24 H 8.328152 6.294195 6.330735 5.646913 5.764832 25 H 6.940336 4.676175 4.749416 4.495314 4.648948 21 22 23 24 25 21 H 0.000000 22 H 1.771705 0.000000 23 H 2.777059 2.924630 0.000000 24 H 3.888882 3.744473 4.021915 0.000000 25 H 2.499428 2.237598 3.570062 1.736032 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.585463 -0.352117 -0.001682 2 8 0 -4.383200 -0.031740 0.843231 3 8 0 -3.756620 -1.503834 -0.705402 4 6 0 -2.324342 0.475542 -0.337838 5 7 0 -2.351803 1.810887 0.244348 6 6 0 -1.056905 -0.278123 0.124445 7 6 0 0.237947 0.406245 -0.326699 8 6 0 1.491481 -0.291520 0.205248 9 7 0 2.686940 0.379874 -0.276249 10 6 0 3.999565 0.020222 -0.031803 11 8 0 4.940888 0.732693 -0.358080 12 7 0 4.175627 -1.201303 0.582691 13 1 0 -3.025110 -1.623934 -1.337731 14 1 0 -2.281205 0.589923 -1.431150 15 1 0 -3.151878 2.321766 -0.127006 16 1 0 -2.546264 1.717604 1.242327 17 1 0 -1.083395 -1.313637 -0.242748 18 1 0 -1.083170 -0.346853 1.221643 19 1 0 0.282803 0.426276 -1.424290 20 1 0 0.220319 1.448829 0.009717 21 1 0 1.458323 -0.316074 1.307800 22 1 0 1.496289 -1.336929 -0.139734 23 1 0 2.600970 1.328856 -0.615899 24 1 0 5.128067 -1.480937 0.760561 25 1 0 3.426666 -1.799543 0.892970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6670010 0.2625046 0.2493298 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 697.8967798647 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.409357150 A.U. after 13 cycles Convg = 0.3802D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002333468 RMS 0.000433277 Step number 15 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 3.11D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00178 0.00231 0.00244 0.00353 0.00417 Eigenvalues --- 0.01771 0.02176 0.02980 0.03070 0.03134 Eigenvalues --- 0.03198 0.03220 0.03452 0.03554 0.04202 Eigenvalues --- 0.04576 0.04665 0.04741 0.04784 0.04947 Eigenvalues --- 0.05652 0.05958 0.06700 0.08284 0.08483 Eigenvalues --- 0.09395 0.12156 0.12455 0.12761 0.15558 Eigenvalues --- 0.15831 0.15935 0.16078 0.16115 0.16320 Eigenvalues --- 0.17447 0.19746 0.21447 0.22014 0.22194 Eigenvalues --- 0.22952 0.24967 0.25239 0.26030 0.27692 Eigenvalues --- 0.27834 0.28936 0.31212 0.34061 0.34279 Eigenvalues --- 0.34288 0.34318 0.34388 0.34438 0.34527 Eigenvalues --- 0.35312 0.36977 0.44038 0.44133 0.45899 Eigenvalues --- 0.52424 0.56481 0.61098 0.61350 0.67151 Eigenvalues --- 0.70076 0.75012 0.95297 1.012831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.089 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.86927 -0.41417 -0.18119 -0.56416 0.37322 DIIS coeff's: -0.08297 Cosine: 0.870 > 0.500 Length: 1.348 GDIIS step was calculated using 6 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.06750474 RMS(Int)= 0.00371841 Iteration 2 RMS(Cart)= 0.00478619 RMS(Int)= 0.00015676 Iteration 3 RMS(Cart)= 0.00001341 RMS(Int)= 0.00015636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015636 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27781 0.00024 0.00179 0.00005 0.00183 2.27964 R2 2.57098 -0.00015 -0.00019 -0.00165 -0.00184 2.56914 R3 2.92050 -0.00116 0.00106 -0.00633 -0.00527 2.91522 R4 1.84127 -0.00233 -0.00015 -0.00302 -0.00317 1.83810 R5 2.75333 -0.00066 -0.00192 -0.00017 -0.00209 2.75123 R6 2.92029 0.00066 0.00484 -0.00155 0.00329 2.92358 R7 2.07894 0.00034 -0.00189 0.00136 -0.00053 2.07840 R8 1.92624 -0.00010 -0.00118 0.00037 -0.00081 1.92543 R9 1.92945 -0.00012 -0.00121 0.00042 -0.00079 1.92866 R10 2.89599 -0.00042 0.00018 -0.00294 -0.00276 2.89323 R11 2.07683 0.00004 -0.00084 0.00068 -0.00017 2.07666 R12 2.07806 -0.00014 -0.00106 -0.00026 -0.00132 2.07674 R13 2.89146 0.00024 0.00064 0.00033 0.00097 2.89243 R14 2.07622 0.00004 -0.00044 0.00053 0.00010 2.07632 R15 2.07049 -0.00013 0.00046 0.00009 0.00055 2.07104 R16 2.74611 -0.00064 0.00004 -0.00064 -0.00060 2.74551 R17 2.08498 -0.00001 -0.00009 -0.00004 -0.00014 2.08484 R18 2.08034 -0.00000 -0.00063 0.00003 -0.00060 2.07974 R19 2.61308 -0.00140 0.00122 -0.00202 -0.00081 2.61227 R20 1.91163 -0.00115 -0.00135 -0.00138 -0.00273 1.90891 R21 2.31456 0.00070 -0.00097 0.00123 0.00026 2.31482 R22 2.60530 -0.00169 0.00106 -0.00292 -0.00186 2.60344 R23 1.90570 -0.00123 -0.00162 -0.00165 -0.00326 1.90243 R24 1.90395 -0.00092 -0.00153 -0.00101 -0.00254 1.90141 A1 2.09939 -0.00029 -0.00405 0.00323 -0.00109 2.09830 A2 2.15338 0.00043 -0.00021 0.00091 0.00043 2.15381 A3 2.03030 -0.00013 0.00468 -0.00438 0.00003 2.03034 A4 1.92365 -0.00024 0.00536 -0.00543 -0.00007 1.92358 A5 1.96984 -0.00060 0.00354 -0.00479 -0.00146 1.96838 A6 1.92092 -0.00018 -0.01153 -0.01035 -0.02188 1.89904 A7 1.87952 0.00030 0.01025 0.00559 0.01595 1.89547 A8 1.92080 0.00068 -0.00118 0.00416 0.00276 1.92356 A9 1.87817 0.00005 -0.00475 0.00810 0.00329 1.88146 A10 1.89214 -0.00023 0.00430 -0.00219 0.00228 1.89442 A11 1.90558 0.00021 0.00061 0.00383 0.00444 1.91002 A12 1.88643 -0.00037 -0.00297 -0.00255 -0.00551 1.88092 A13 1.82595 -0.00004 0.00399 -0.00102 0.00298 1.82892 A14 1.96831 0.00027 0.00308 -0.00153 0.00157 1.96988 A15 1.91751 0.00010 -0.00013 -0.00354 -0.00371 1.91380 A16 1.88532 -0.00010 -0.00468 -0.00157 -0.00624 1.87909 A17 1.92067 -0.00040 0.00215 0.00147 0.00362 1.92429 A18 1.91965 0.00002 0.00044 0.00144 0.00194 1.92158 A19 1.84824 0.00010 -0.00130 0.00403 0.00269 1.85093 A20 1.96733 -0.00038 -0.00008 -0.00278 -0.00286 1.96447 A21 1.91424 0.00019 0.00233 0.00130 0.00362 1.91786 A22 1.89753 -0.00004 -0.00064 -0.00235 -0.00299 1.89454 A23 1.89882 0.00007 -0.00071 -0.00020 -0.00091 1.89791 A24 1.91811 0.00020 -0.00082 0.00129 0.00047 1.91858 A25 1.86507 -0.00002 -0.00006 0.00308 0.00301 1.86808 A26 1.92631 0.00013 0.00079 0.00012 0.00090 1.92721 A27 1.91022 -0.00013 0.00034 -0.00180 -0.00147 1.90875 A28 1.90465 -0.00000 -0.00172 0.00010 -0.00163 1.90302 A29 1.94563 0.00003 0.00159 0.00158 0.00317 1.94879 A30 1.90849 -0.00006 -0.00226 0.00024 -0.00202 1.90648 A31 1.86727 0.00004 0.00121 -0.00027 0.00094 1.86821 A32 2.21701 -0.00021 -0.00172 -0.00328 -0.00587 2.21114 A33 2.06549 -0.00000 -0.00478 -0.00190 -0.00756 2.05793 A34 1.96495 0.00012 -0.00096 -0.00283 -0.00473 1.96022 A35 2.13077 -0.00004 -0.00022 0.00035 0.00013 2.13090 A36 2.01580 0.00012 -0.00009 -0.00059 -0.00069 2.01511 A37 2.13647 -0.00008 0.00027 0.00022 0.00049 2.13696 A38 2.03187 0.00020 0.00147 0.00056 0.00197 2.03384 A39 2.17539 -0.00035 -0.00185 -0.00205 -0.00395 2.17143 A40 2.07500 0.00014 0.00010 0.00107 0.00111 2.07612 D1 -3.12919 -0.00077 -0.03551 -0.01638 -0.05182 3.10217 D2 -0.00353 -0.00057 -0.04266 -0.03310 -0.07583 -0.07936 D3 -0.22568 -0.00020 -0.07552 -0.04155 -0.11708 -0.34276 D4 1.92767 0.00011 -0.08342 -0.04728 -0.13053 1.79714 D5 -2.29613 -0.00009 -0.07839 -0.05239 -0.13086 -2.42699 D6 2.93240 -0.00040 -0.06787 -0.02429 -0.09222 2.84017 D7 -1.19744 -0.00009 -0.07577 -0.03002 -0.10567 -1.30311 D8 0.86194 -0.00030 -0.07074 -0.03513 -0.10600 0.75594 D9 -1.06651 -0.00026 -0.07653 -0.06970 -0.14625 -1.21275 D10 0.91005 -0.00039 -0.07308 -0.07029 -0.14339 0.76666 D11 3.06327 -0.00009 -0.06306 -0.05593 -0.11895 2.94432 D12 -1.24336 -0.00022 -0.05961 -0.05652 -0.11609 -1.35946 D13 1.00473 -0.00021 -0.06480 -0.06033 -0.12516 0.87957 D14 2.98129 -0.00034 -0.06135 -0.06092 -0.12230 2.85898 D15 3.02179 0.00005 -0.02767 0.01344 -0.01426 3.00753 D16 0.87223 0.00030 -0.03252 0.01523 -0.01731 0.85492 D17 -1.13619 0.00018 -0.02826 0.01318 -0.01515 -1.15134 D18 -1.07968 -0.00037 -0.03232 0.00299 -0.02928 -1.10896 D19 3.05395 -0.00012 -0.03717 0.00479 -0.03233 3.02162 D20 1.04553 -0.00024 -0.03291 0.00274 -0.03017 1.01536 D21 0.97021 -0.00007 -0.03624 0.01383 -0.02239 0.94781 D22 -1.17935 0.00018 -0.04109 0.01563 -0.02544 -1.20479 D23 3.09541 0.00006 -0.03683 0.01358 -0.02328 3.07213 D24 3.07876 -0.00001 -0.01620 -0.02032 -0.03653 3.04223 D25 -1.08599 -0.00004 -0.01552 -0.02154 -0.03707 -1.12305 D26 0.94758 0.00002 -0.01467 -0.01846 -0.03314 0.91444 D27 -1.05663 0.00002 -0.01264 -0.02491 -0.03755 -1.09418 D28 1.06181 -0.00001 -0.01196 -0.02613 -0.03808 1.02373 D29 3.09538 0.00005 -0.01111 -0.02305 -0.03416 3.06122 D30 0.97307 -0.00008 -0.01269 -0.01830 -0.03099 0.94208 D31 3.09151 -0.00011 -0.01201 -0.01952 -0.03153 3.05998 D32 -1.15811 -0.00005 -0.01117 -0.01644 -0.02760 -1.18571 D33 3.11958 0.00006 -0.00727 -0.00121 -0.00848 3.11111 D34 -1.01610 0.00009 -0.00452 -0.00036 -0.00489 -1.02099 D35 1.02190 0.00006 -0.00387 -0.00165 -0.00552 1.01638 D36 0.99242 0.00001 -0.00967 -0.00088 -0.01054 0.98187 D37 3.13991 0.00004 -0.00692 -0.00003 -0.00695 3.13296 D38 -1.10527 0.00002 -0.00627 -0.00132 -0.00758 -1.11285 D39 -1.04406 -0.00011 -0.00872 -0.00519 -0.01391 -1.05797 D40 1.10344 -0.00008 -0.00598 -0.00434 -0.01032 1.09312 D41 3.14144 -0.00011 -0.00533 -0.00563 -0.01095 3.13049 D42 -3.11380 -0.00016 -0.00426 -0.00757 -0.01174 -3.12554 D43 0.33429 0.00018 0.03057 0.02644 0.05692 0.39121 D44 1.04267 -0.00009 -0.00631 -0.00644 -0.01266 1.03001 D45 -1.79242 0.00025 0.02852 0.02757 0.05600 -1.73642 D46 -1.01843 -0.00012 -0.00734 -0.00722 -0.01446 -1.03289 D47 2.42967 0.00022 0.02749 0.02679 0.05420 2.48386 D48 -2.99742 0.00018 0.01713 0.01750 0.03463 -2.96278 D49 0.16183 0.00021 0.02009 0.01887 0.03896 0.20079 D50 -0.14755 -0.00016 -0.01649 -0.01472 -0.03122 -0.17877 D51 3.01169 -0.00013 -0.01353 -0.01335 -0.02689 2.98480 D52 3.13291 0.00005 0.00008 0.00259 0.00267 3.13558 D53 -0.05554 -0.00012 -0.00790 -0.00773 -0.01563 -0.07116 D54 0.00904 0.00008 0.00306 0.00396 0.00702 0.01605 D55 3.10377 -0.00008 -0.00492 -0.00636 -0.01128 3.09249 Item Value Threshold Converged? Maximum Force 0.002333 0.002500 YES RMS Force 0.000433 0.001667 YES Maximum Displacement 0.413963 0.010000 NO RMS Displacement 0.067569 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206335 0.000000 3 O 1.359531 2.225914 0.000000 4 C 1.542669 2.425730 2.467511 0.000000 5 N 2.497735 2.818767 3.708240 1.455891 0.000000 6 C 2.512401 3.337804 3.111021 1.547093 2.463636 7 C 3.895119 4.736483 4.455329 2.564829 3.022445 8 C 5.057977 5.821575 5.501809 3.928727 4.380504 9 N 6.302139 7.099458 6.749802 5.014503 5.280445 10 C 7.569485 8.336543 7.964272 6.346239 6.610215 11 O 8.582591 9.354100 9.014416 7.270812 7.406904 12 N 7.793946 8.517151 8.083510 6.768641 7.188908 13 H 1.925674 3.020619 0.972679 2.427403 3.814769 14 H 2.161474 3.198154 2.637330 1.099845 2.075630 15 H 2.776912 2.991468 3.922666 2.035926 1.018896 16 H 2.562816 2.462194 3.903113 2.016969 1.020601 17 H 2.654679 3.601403 2.753204 2.178230 3.405882 18 H 2.763655 3.225033 3.549991 2.152440 2.671266 19 H 4.191447 5.194427 4.527497 2.846744 3.469822 20 H 4.191661 4.872744 4.999375 2.731030 2.619017 21 H 5.180884 5.745252 5.770284 4.186587 4.459960 22 H 5.150997 5.991842 5.334159 4.238122 4.988357 23 H 6.428998 7.217388 6.976393 5.011035 5.072191 24 H 8.780140 9.486060 9.047728 7.773222 8.175008 25 H 7.171943 7.863102 7.410042 6.292325 6.825010 6 7 8 9 10 6 C 0.000000 7 C 1.531034 0.000000 8 C 2.546485 1.530606 0.000000 9 N 3.819832 2.450591 1.452864 0.000000 10 C 5.061165 3.791839 2.534091 1.382355 0.000000 11 O 6.096726 4.715117 3.637403 2.282680 1.224948 12 N 5.321550 4.344514 2.853902 2.333696 1.377683 13 H 2.911310 4.042009 5.093710 6.244436 7.454958 14 H 2.164567 2.751321 4.211503 5.106870 6.465760 15 H 3.345613 3.870889 5.302544 6.114928 7.466557 16 H 2.785503 3.559404 4.717024 5.726873 6.985349 17 H 1.098922 2.171765 2.822519 4.141528 5.268990 18 H 1.098964 2.169830 2.752497 4.112612 5.228175 19 H 2.166946 1.098741 2.151909 2.660350 3.988550 20 H 2.147728 1.095948 2.165007 2.711453 4.044282 21 H 2.777262 2.163257 1.103252 2.123933 2.885167 22 H 2.769002 2.157027 1.100553 2.091759 2.846896 23 H 4.062549 2.556841 2.122539 1.010149 1.997898 24 H 6.318350 5.346872 3.858360 3.237505 2.037287 25 H 4.779397 4.053863 2.539111 2.575722 2.115958 11 12 13 14 15 11 O 0.000000 12 N 2.282309 0.000000 13 H 8.471213 7.625392 0.000000 14 H 7.310081 7.002682 2.262511 0.000000 15 H 8.199059 8.117137 4.062489 2.297554 0.000000 16 H 7.830390 7.442381 4.223497 2.901903 1.615759 17 H 6.374726 5.331823 2.418989 2.553946 4.182742 18 H 6.301628 5.338901 3.609082 3.055598 3.642845 19 H 4.794058 4.662778 3.912968 2.588556 4.124774 20 H 4.791366 4.798311 4.691441 2.973132 3.430817 21 H 3.985660 2.950498 5.534966 4.715239 5.451336 22 H 4.026542 2.766212 4.860769 4.458321 5.892774 23 H 2.425231 3.205846 6.462892 5.007989 5.811029 24 H 2.488030 1.006725 8.587136 8.005762 9.105311 25 H 3.201516 1.006181 7.007671 6.611402 7.785574 16 17 18 19 20 16 H 0.000000 17 H 3.706434 0.000000 18 H 2.584138 1.755890 0.000000 19 H 4.210266 2.498850 3.076946 0.000000 20 H 3.165308 3.063654 2.536643 1.764597 0.000000 21 H 4.560681 3.166838 2.527181 3.064603 2.512253 22 H 5.320343 2.595459 3.049625 2.497402 3.067432 23 H 5.607072 4.559770 4.434383 2.631333 2.465611 24 H 8.406046 6.300204 6.297430 5.638807 5.764969 25 H 7.006820 4.679360 4.716439 4.477332 4.646738 21 22 23 24 25 21 H 0.000000 22 H 1.772006 0.000000 23 H 2.755415 2.929298 0.000000 24 H 3.883146 3.732744 4.015119 0.000000 25 H 2.506657 2.215422 3.559131 1.733957 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.566969 -0.355019 0.009337 2 8 0 -4.283443 -0.133804 0.954310 3 8 0 -3.802454 -1.427991 -0.791663 4 6 0 -2.326844 0.495955 -0.333825 5 7 0 -2.358465 1.813452 0.284901 6 6 0 -1.057868 -0.271338 0.107145 7 6 0 0.236175 0.402467 -0.357081 8 6 0 1.486950 -0.282772 0.198585 9 7 0 2.685902 0.366966 -0.302581 10 6 0 3.993547 0.011264 -0.029734 11 8 0 4.940454 0.721738 -0.344524 12 7 0 4.158279 -1.205948 0.594180 13 1 0 -3.162950 -1.447228 -1.524308 14 1 0 -2.289007 0.637262 -1.423898 15 1 0 -3.087767 2.375507 -0.151404 16 1 0 -2.663297 1.696226 1.251835 17 1 0 -1.103084 -1.304666 -0.264094 18 1 0 -1.074781 -0.341438 1.203741 19 1 0 0.288082 0.395823 -1.454576 20 1 0 0.214709 1.452241 -0.043052 21 1 0 1.449618 -0.273877 1.301169 22 1 0 1.487913 -1.337531 -0.115581 23 1 0 2.607214 1.321234 -0.624423 24 1 0 5.104765 -1.483519 0.795710 25 1 0 3.402173 -1.794205 0.901844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6266457 0.2631701 0.2512061 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.3369431381 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.409633964 A.U. after 13 cycles Convg = 0.5260D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000876427 RMS 0.000256913 Step number 16 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 4.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00186 0.00231 0.00241 0.00344 0.00375 Eigenvalues --- 0.01769 0.02141 0.03009 0.03087 0.03139 Eigenvalues --- 0.03198 0.03233 0.03468 0.03523 0.04184 Eigenvalues --- 0.04573 0.04704 0.04767 0.04820 0.04992 Eigenvalues --- 0.05660 0.05981 0.06623 0.08252 0.08458 Eigenvalues --- 0.09391 0.12134 0.12446 0.12762 0.15438 Eigenvalues --- 0.15760 0.15937 0.16063 0.16104 0.16318 Eigenvalues --- 0.17053 0.19664 0.21403 0.22020 0.22217 Eigenvalues --- 0.23066 0.24941 0.25166 0.26034 0.27740 Eigenvalues --- 0.27853 0.28878 0.31301 0.34045 0.34254 Eigenvalues --- 0.34291 0.34318 0.34386 0.34435 0.34534 Eigenvalues --- 0.35121 0.36759 0.44054 0.44187 0.45864 Eigenvalues --- 0.52657 0.56344 0.61086 0.61351 0.67001 Eigenvalues --- 0.69957 0.74950 0.95368 1.012901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.406 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.96813 0.11935 -0.05142 -0.03606 Cosine: 0.994 > 0.500 Length: 0.972 GDIIS step was calculated using 4 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01358001 RMS(Int)= 0.00007069 Iteration 2 RMS(Cart)= 0.00009316 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27964 -0.00070 0.00012 -0.00051 -0.00038 2.27926 R2 2.56914 0.00037 0.00040 -0.00010 0.00030 2.56944 R3 2.91522 -0.00063 0.00030 -0.00273 -0.00243 2.91279 R4 1.83810 -0.00075 -0.00035 -0.00160 -0.00195 1.83615 R5 2.75123 0.00067 -0.00015 0.00191 0.00175 2.75299 R6 2.92358 0.00039 0.00016 0.00175 0.00191 2.92549 R7 2.07840 0.00020 -0.00005 0.00070 0.00065 2.07906 R8 1.92543 0.00022 -0.00011 0.00044 0.00033 1.92577 R9 1.92866 0.00056 -0.00010 0.00123 0.00114 1.92979 R10 2.89323 0.00009 0.00012 -0.00010 0.00002 2.89325 R11 2.07666 0.00000 0.00002 0.00003 0.00005 2.07671 R12 2.07674 0.00004 -0.00018 0.00011 -0.00006 2.07668 R13 2.89243 0.00008 0.00011 0.00039 0.00050 2.89292 R14 2.07632 0.00003 -0.00008 0.00010 0.00002 2.07634 R15 2.07104 -0.00006 0.00007 -0.00027 -0.00020 2.07084 R16 2.74551 0.00011 -0.00023 0.00005 -0.00018 2.74534 R17 2.08484 0.00007 -0.00000 0.00019 0.00019 2.08503 R18 2.07974 -0.00002 -0.00001 -0.00000 -0.00001 2.07974 R19 2.61227 -0.00000 -0.00019 -0.00060 -0.00079 2.61148 R20 1.90891 0.00044 -0.00029 0.00031 0.00002 1.90893 R21 2.31482 0.00067 0.00004 0.00107 0.00111 2.31592 R22 2.60344 -0.00088 -0.00016 -0.00183 -0.00199 2.60145 R23 1.90243 0.00033 -0.00029 0.00010 -0.00019 1.90225 R24 1.90141 0.00028 -0.00024 0.00022 -0.00002 1.90139 A1 2.09830 0.00022 -0.00080 0.00080 -0.00001 2.09829 A2 2.15381 -0.00071 -0.00024 -0.00225 -0.00250 2.15131 A3 2.03034 0.00049 0.00110 0.00150 0.00259 2.03293 A4 1.92358 -0.00025 0.00044 -0.00206 -0.00162 1.92196 A5 1.96838 -0.00065 0.00042 -0.00484 -0.00443 1.96395 A6 1.89904 0.00061 0.00069 0.00186 0.00255 1.90160 A7 1.89547 -0.00004 -0.00014 -0.00059 -0.00073 1.89474 A8 1.92356 0.00007 -0.00028 0.00181 0.00154 1.92510 A9 1.88146 0.00031 -0.00065 0.00326 0.00261 1.88407 A10 1.89442 -0.00030 -0.00008 -0.00147 -0.00155 1.89287 A11 1.91002 0.00008 -0.00037 0.00110 0.00073 1.91076 A12 1.88092 -0.00029 0.00007 -0.00153 -0.00146 1.87946 A13 1.82892 0.00018 0.00017 0.00175 0.00191 1.83084 A14 1.96988 -0.00029 0.00020 -0.00151 -0.00131 1.96857 A15 1.91380 0.00015 0.00037 -0.00021 0.00015 1.91394 A16 1.87909 0.00020 -0.00017 0.00250 0.00233 1.88142 A17 1.92429 -0.00007 -0.00034 -0.00278 -0.00312 1.92117 A18 1.92158 -0.00002 -0.00007 -0.00019 -0.00025 1.92133 A19 1.85093 0.00006 -0.00000 0.00257 0.00257 1.85349 A20 1.96447 0.00011 -0.00018 -0.00029 -0.00048 1.96399 A21 1.91786 -0.00004 0.00011 0.00006 0.00018 1.91804 A22 1.89454 -0.00004 0.00028 -0.00042 -0.00015 1.89440 A23 1.89791 -0.00002 0.00007 0.00015 0.00022 1.89813 A24 1.91858 -0.00007 -0.00012 -0.00040 -0.00052 1.91806 A25 1.86808 0.00006 -0.00015 0.00096 0.00081 1.86890 A26 1.92721 0.00004 0.00020 0.00017 0.00037 1.92758 A27 1.90875 -0.00003 -0.00008 -0.00063 -0.00070 1.90804 A28 1.90302 0.00002 -0.00021 0.00022 0.00001 1.90303 A29 1.94879 0.00001 0.00001 0.00029 0.00031 1.94910 A30 1.90648 -0.00004 -0.00002 0.00005 0.00003 1.90651 A31 1.86821 0.00000 0.00009 -0.00011 -0.00003 1.86818 A32 2.21114 0.00003 0.00010 -0.00098 -0.00091 2.21023 A33 2.05793 -0.00003 -0.00009 -0.00108 -0.00120 2.05673 A34 1.96022 -0.00007 0.00022 -0.00179 -0.00161 1.95861 A35 2.13090 -0.00033 -0.00010 -0.00108 -0.00118 2.12972 A36 2.01511 0.00066 0.00013 0.00209 0.00221 2.01733 A37 2.13696 -0.00032 -0.00002 -0.00104 -0.00106 2.13589 A38 2.03384 -0.00004 0.00020 -0.00019 0.00000 2.03385 A39 2.17143 0.00005 -0.00024 -0.00023 -0.00048 2.17095 A40 2.07612 -0.00002 0.00005 0.00006 0.00010 2.07622 D1 3.10217 0.00004 -0.00136 -0.00407 -0.00543 3.09674 D2 -0.07936 0.00010 -0.00038 -0.00290 -0.00329 -0.08264 D3 -0.34276 0.00005 0.00082 0.00757 0.00839 -0.33437 D4 1.79714 0.00013 0.00126 0.00795 0.00920 1.80634 D5 -2.42699 0.00009 0.00147 0.00690 0.00837 -2.41862 D6 2.84017 -0.00004 -0.00017 0.00627 0.00611 2.84628 D7 -1.30311 0.00004 0.00027 0.00665 0.00692 -1.29619 D8 0.75594 -0.00000 0.00048 0.00561 0.00609 0.76203 D9 -1.21275 0.00013 0.00007 -0.01243 -0.01236 -1.22512 D10 0.76666 0.00024 0.00011 -0.01063 -0.01052 0.75614 D11 2.94432 -0.00025 -0.00091 -0.01278 -0.01369 2.93063 D12 -1.35946 -0.00015 -0.00086 -0.01098 -0.01184 -1.37130 D13 0.87957 -0.00011 -0.00028 -0.01395 -0.01424 0.86533 D14 2.85898 -0.00000 -0.00024 -0.01215 -0.01239 2.84659 D15 3.00753 0.00017 0.00090 0.01080 0.01170 3.01922 D16 0.85492 0.00036 0.00093 0.01562 0.01654 0.87146 D17 -1.15134 0.00010 0.00083 0.01133 0.01216 -1.13918 D18 -1.10896 -0.00019 0.00170 0.00718 0.00889 -1.10007 D19 3.02162 0.00000 0.00173 0.01200 0.01373 3.03535 D20 1.01536 -0.00026 0.00164 0.00772 0.00935 1.02472 D21 0.94781 0.00005 0.00072 0.01129 0.01201 0.95983 D22 -1.20479 0.00024 0.00075 0.01611 0.01686 -1.18794 D23 3.07213 -0.00002 0.00065 0.01183 0.01248 3.08461 D24 3.04223 0.00004 -0.00037 0.00864 0.00827 3.05050 D25 -1.12305 0.00005 -0.00032 0.00868 0.00835 -1.11470 D26 0.91444 0.00008 -0.00028 0.00963 0.00934 0.92378 D27 -1.09418 -0.00003 -0.00000 0.00522 0.00522 -1.08895 D28 1.02373 -0.00002 0.00004 0.00526 0.00530 1.02903 D29 3.06122 0.00001 0.00008 0.00621 0.00629 3.06751 D30 0.94208 -0.00001 -0.00024 0.00659 0.00635 0.94843 D31 3.05998 0.00001 -0.00020 0.00663 0.00643 3.06641 D32 -1.18571 0.00004 -0.00016 0.00758 0.00742 -1.17829 D33 3.11111 0.00001 -0.00027 0.00254 0.00227 3.11337 D34 -1.02099 0.00002 -0.00018 0.00260 0.00242 -1.01857 D35 1.01638 0.00002 -0.00024 0.00223 0.00199 1.01838 D36 0.98187 0.00001 -0.00034 0.00255 0.00220 0.98408 D37 3.13296 0.00002 -0.00025 0.00260 0.00236 3.13532 D38 -1.11285 0.00001 -0.00031 0.00224 0.00193 -1.11092 D39 -1.05797 -0.00001 -0.00013 0.00152 0.00139 -1.05657 D40 1.09312 -0.00000 -0.00004 0.00158 0.00155 1.09467 D41 3.13049 -0.00001 -0.00010 0.00122 0.00112 3.13161 D42 -3.12554 -0.00009 0.00004 -0.00414 -0.00409 -3.12963 D43 0.39121 0.00019 -0.00063 0.00915 0.00852 0.39973 D44 1.03001 -0.00008 -0.00001 -0.00366 -0.00366 1.02634 D45 -1.73642 0.00020 -0.00068 0.00963 0.00895 -1.72748 D46 -1.03289 -0.00007 -0.00012 -0.00373 -0.00384 -1.03673 D47 2.48386 0.00021 -0.00078 0.00956 0.00877 2.49263 D48 -2.96278 0.00017 -0.00034 0.00770 0.00736 -2.95542 D49 0.20079 0.00021 -0.00036 0.00915 0.00879 0.20958 D50 -0.17877 -0.00009 0.00025 -0.00484 -0.00459 -0.18336 D51 2.98480 -0.00005 0.00024 -0.00340 -0.00316 2.98164 D52 3.13558 0.00005 0.00003 0.00204 0.00207 3.13765 D53 -0.07116 -0.00013 0.00014 -0.00459 -0.00446 -0.07562 D54 0.01605 0.00010 0.00002 0.00349 0.00351 0.01956 D55 3.09249 -0.00009 0.00012 -0.00314 -0.00302 3.08947 Item Value Threshold Converged? Maximum Force 0.000876 0.002500 YES RMS Force 0.000257 0.001667 YES Maximum Displacement 0.046452 0.010000 NO RMS Displacement 0.013579 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206133 0.000000 3 O 1.359691 2.225876 0.000000 4 C 1.541383 2.422788 2.468497 0.000000 5 N 2.493737 2.808408 3.707663 1.456817 0.000000 6 C 2.514475 3.342321 3.111820 1.548105 2.466546 7 C 3.896338 4.735569 4.461926 2.564566 3.019000 8 C 5.060004 5.826061 5.504077 3.929338 4.383110 9 N 6.304111 7.100407 6.756607 5.014845 5.278859 10 C 7.570833 8.338038 7.969353 6.345926 6.608975 11 O 8.583297 9.351886 9.022389 7.270071 7.401962 12 N 7.798498 8.527109 8.086129 6.770686 7.194474 13 H 1.923997 3.018798 0.971646 2.428358 3.816180 14 H 2.160059 3.193854 2.640351 1.100191 2.078606 15 H 2.778786 2.987833 3.927339 2.037376 1.019072 16 H 2.552714 2.443864 3.894549 2.017192 1.021202 17 H 2.665149 3.618935 2.759787 2.179247 3.409124 18 H 2.762299 3.229217 3.541838 2.155056 2.680685 19 H 4.193524 5.192640 4.540928 2.842305 3.457128 20 H 4.190852 4.864912 5.005840 2.734053 2.616762 21 H 5.180173 5.748733 5.764854 4.188598 4.469202 22 H 5.155432 6.002831 5.336724 4.237225 4.990362 23 H 6.430477 7.212839 6.987575 5.012115 5.066283 24 H 8.784727 9.496098 9.050688 7.775069 8.179866 25 H 7.177965 7.877709 7.410216 6.295665 6.834717 6 7 8 9 10 6 C 0.000000 7 C 1.531044 0.000000 8 C 2.546309 1.530870 0.000000 9 N 3.819919 2.451046 1.452770 0.000000 10 C 5.060258 3.791631 2.533054 1.381936 0.000000 11 O 6.095552 4.714599 3.636191 2.282066 1.225533 12 N 5.323139 4.346228 2.855471 2.334079 1.376629 13 H 2.910514 4.051253 5.095490 6.253535 7.461728 14 H 2.164554 2.754748 4.211816 5.109806 6.467471 15 H 3.347464 3.863167 5.300563 6.107174 7.459306 16 H 2.793550 3.562130 4.728940 5.733472 6.992965 17 H 1.098947 2.169523 2.817120 4.137545 5.264013 18 H 1.098931 2.169629 2.754627 4.113299 5.227684 19 H 2.167091 1.098750 2.152307 2.662100 3.990762 20 H 2.147549 1.095840 2.164781 2.710892 4.042359 21 H 2.775309 2.163044 1.103353 2.124143 2.883072 22 H 2.769635 2.157259 1.100548 2.091699 2.847087 23 H 4.062732 2.557881 2.121731 1.010163 1.996496 24 H 6.319738 5.348252 3.859489 3.237434 2.036265 25 H 4.782159 4.056648 2.541826 2.576642 2.114721 11 12 13 14 15 11 O 0.000000 12 N 2.281210 0.000000 13 H 8.483203 7.625722 0.000000 14 H 7.314093 7.002237 2.266621 0.000000 15 H 8.187537 8.117227 4.066727 2.296873 0.000000 16 H 7.832608 7.459782 4.218138 2.902823 1.617565 17 H 6.371020 5.327554 2.416905 2.547229 4.184712 18 H 6.299100 5.343839 3.599514 3.057335 3.653284 19 H 4.797496 4.664631 3.930928 2.586388 4.104629 20 H 4.787747 4.799212 4.703810 2.986746 3.425880 21 H 3.982141 2.953134 5.528646 4.717530 5.458347 22 H 4.027871 2.767742 4.858954 4.452030 5.889415 23 H 2.422777 3.204837 6.480165 5.017088 5.799103 24 H 2.486244 1.006626 8.587974 8.005419 9.104750 25 H 3.200500 1.006171 7.003060 6.609708 7.790513 16 17 18 19 20 16 H 0.000000 17 H 3.716889 0.000000 18 H 2.600503 1.757578 0.000000 19 H 4.204387 2.498260 3.077067 0.000000 20 H 3.164840 3.062106 2.533341 1.765047 0.000000 21 H 4.579564 3.158875 2.527269 3.064650 2.512030 22 H 5.333756 2.590234 3.054999 2.497081 3.067271 23 H 5.605839 4.558240 4.431633 2.637352 2.463484 24 H 8.422750 6.296565 6.301540 5.641238 5.764642 25 H 7.029673 4.674914 4.724380 4.478994 4.649543 21 22 23 24 25 21 H 0.000000 22 H 1.772065 0.000000 23 H 2.752004 2.930438 0.000000 24 H 3.884172 3.735269 4.013074 0.000000 25 H 2.511718 2.216728 3.559062 1.733915 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.568068 -0.353146 0.012740 2 8 0 -4.285612 -0.113747 0.952195 3 8 0 -3.806896 -1.437496 -0.772057 4 6 0 -2.326473 0.489774 -0.339097 5 7 0 -2.358570 1.812296 0.271002 6 6 0 -1.056477 -0.275980 0.105155 7 6 0 0.236557 0.402465 -0.355141 8 6 0 1.488266 -0.287116 0.193733 9 7 0 2.686759 0.368551 -0.300490 10 6 0 3.993802 0.013038 -0.026635 11 8 0 4.939560 0.731803 -0.328049 12 7 0 4.162312 -1.211528 0.579293 13 1 0 -3.168804 -1.467241 -1.504212 14 1 0 -2.290064 0.620821 -1.430849 15 1 0 -3.079804 2.375813 -0.177080 16 1 0 -2.673840 1.701232 1.235948 17 1 0 -1.095975 -1.307568 -0.271607 18 1 0 -1.074649 -0.349138 1.201497 19 1 0 0.287215 0.405051 -1.452720 20 1 0 0.215165 1.449194 -0.031466 21 1 0 1.450124 -0.289162 1.296424 22 1 0 1.490243 -1.338718 -0.130825 23 1 0 2.607812 1.328358 -0.605395 24 1 0 5.109223 -1.486349 0.782097 25 1 0 3.407786 -1.806221 0.878310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6324168 0.2631431 0.2509148 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.3361483446 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.409664838 A.U. after 11 cycles Convg = 0.5222D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000486506 RMS 0.000117424 Step number 17 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 6.27D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00173 0.00226 0.00231 0.00332 0.00370 Eigenvalues --- 0.01532 0.01908 0.02900 0.03030 0.03129 Eigenvalues --- 0.03163 0.03199 0.03476 0.03620 0.04382 Eigenvalues --- 0.04573 0.04684 0.04774 0.04918 0.04976 Eigenvalues --- 0.05667 0.05981 0.06628 0.08251 0.08635 Eigenvalues --- 0.09428 0.12134 0.12528 0.12754 0.15417 Eigenvalues --- 0.15779 0.15875 0.15983 0.16123 0.16352 Eigenvalues --- 0.17306 0.19561 0.21563 0.22020 0.22209 Eigenvalues --- 0.22827 0.24969 0.25819 0.27295 0.27645 Eigenvalues --- 0.27837 0.29979 0.31107 0.34069 0.34267 Eigenvalues --- 0.34288 0.34319 0.34391 0.34458 0.34521 Eigenvalues --- 0.35498 0.36919 0.44075 0.44442 0.46433 Eigenvalues --- 0.52411 0.58138 0.61109 0.61355 0.67004 Eigenvalues --- 0.69009 0.75426 0.95232 1.013461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.420 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.43662 -0.39298 -0.02291 0.00078 0.00287 DIIS coeff's: -0.02439 Cosine: 0.625 > 0.500 Length: 1.623 GDIIS step was calculated using 6 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01135211 RMS(Int)= 0.00010025 Iteration 2 RMS(Cart)= 0.00010164 RMS(Int)= 0.00004330 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004330 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27926 -0.00015 -0.00015 -0.00015 -0.00030 2.27896 R2 2.56944 0.00021 -0.00011 0.00022 0.00011 2.56955 R3 2.91279 0.00013 -0.00112 0.00018 -0.00094 2.91185 R4 1.83615 0.00027 -0.00043 0.00019 -0.00023 1.83591 R5 2.75299 0.00011 0.00074 0.00018 0.00092 2.75391 R6 2.92549 -0.00020 0.00105 -0.00044 0.00060 2.92610 R7 2.07906 -0.00004 0.00009 -0.00010 -0.00001 2.07905 R8 1.92577 -0.00004 0.00011 -0.00016 -0.00006 1.92571 R9 1.92979 -0.00002 0.00046 -0.00010 0.00036 1.93015 R10 2.89325 0.00017 -0.00013 0.00078 0.00065 2.89390 R11 2.07671 0.00000 -0.00010 0.00001 -0.00009 2.07662 R12 2.07668 -0.00001 -0.00000 -0.00011 -0.00011 2.07656 R13 2.89292 -0.00002 0.00014 0.00001 0.00015 2.89307 R14 2.07634 -0.00001 0.00005 -0.00006 -0.00001 2.07633 R15 2.07084 -0.00002 -0.00005 -0.00013 -0.00018 2.07065 R16 2.74534 0.00022 0.00021 0.00060 0.00080 2.74614 R17 2.08503 0.00004 0.00007 0.00017 0.00024 2.08527 R18 2.07974 -0.00003 -0.00007 -0.00019 -0.00026 2.07948 R19 2.61148 0.00040 0.00011 0.00063 0.00074 2.61222 R20 1.90893 0.00049 0.00018 0.00097 0.00115 1.91008 R21 2.31592 0.00013 0.00025 0.00029 0.00054 2.31646 R22 2.60145 -0.00015 -0.00046 -0.00057 -0.00104 2.60041 R23 1.90225 0.00042 0.00004 0.00076 0.00080 1.90305 R24 1.90139 0.00034 0.00006 0.00066 0.00072 1.90211 A1 2.09829 0.00011 0.00038 0.00010 0.00045 2.09874 A2 2.15131 -0.00002 -0.00083 0.00009 -0.00077 2.15054 A3 2.03293 -0.00009 0.00048 -0.00028 0.00016 2.03309 A4 1.92196 0.00004 -0.00079 0.00017 -0.00062 1.92134 A5 1.96395 -0.00000 -0.00178 0.00045 -0.00137 1.96258 A6 1.90160 0.00019 -0.00127 0.00121 -0.00007 1.90153 A7 1.89474 -0.00003 0.00111 0.00083 0.00196 1.89670 A8 1.92510 -0.00013 0.00076 -0.00051 0.00022 1.92532 A9 1.88407 0.00005 0.00143 -0.00028 0.00114 1.88521 A10 1.89287 -0.00009 -0.00010 -0.00181 -0.00188 1.89099 A11 1.91076 -0.00008 0.00092 -0.00101 -0.00009 1.91066 A12 1.87946 -0.00015 -0.00095 -0.00218 -0.00313 1.87633 A13 1.83084 0.00006 0.00118 -0.00016 0.00102 1.83186 A14 1.96857 -0.00019 -0.00061 -0.00118 -0.00179 1.96677 A15 1.91394 -0.00002 -0.00028 -0.00088 -0.00117 1.91277 A16 1.88142 0.00009 0.00039 0.00047 0.00086 1.88228 A17 1.92117 0.00013 -0.00035 0.00075 0.00040 1.92156 A18 1.92133 0.00002 -0.00005 0.00022 0.00016 1.92149 A19 1.85349 -0.00001 0.00104 0.00073 0.00176 1.85526 A20 1.96399 0.00011 -0.00002 0.00070 0.00068 1.96467 A21 1.91804 -0.00005 0.00021 -0.00023 -0.00002 1.91801 A22 1.89440 -0.00002 -0.00047 0.00009 -0.00038 1.89402 A23 1.89813 -0.00001 -0.00012 -0.00001 -0.00013 1.89800 A24 1.91806 -0.00004 -0.00018 -0.00007 -0.00025 1.91781 A25 1.86890 0.00000 0.00062 -0.00055 0.00007 1.86896 A26 1.92758 -0.00006 0.00002 -0.00037 -0.00035 1.92723 A27 1.90804 0.00005 -0.00020 0.00082 0.00062 1.90866 A28 1.90303 0.00006 -0.00000 0.00039 0.00038 1.90341 A29 1.94910 0.00003 0.00037 0.00050 0.00088 1.94998 A30 1.90651 -0.00004 -0.00022 -0.00133 -0.00155 1.90496 A31 1.86818 -0.00002 0.00003 -0.00001 0.00002 1.86820 A32 2.21023 -0.00005 -0.00077 -0.00148 -0.00250 2.20773 A33 2.05673 -0.00000 -0.00106 -0.00173 -0.00305 2.05368 A34 1.95861 -0.00003 -0.00111 -0.00225 -0.00362 1.95498 A35 2.12972 -0.00011 -0.00037 -0.00063 -0.00099 2.12873 A36 2.01733 0.00015 0.00069 0.00091 0.00160 2.01893 A37 2.13589 -0.00005 -0.00034 -0.00030 -0.00065 2.13524 A38 2.03385 -0.00008 -0.00004 -0.00077 -0.00084 2.03300 A39 2.17095 0.00010 -0.00019 0.00056 0.00034 2.17129 A40 2.07622 -0.00004 0.00000 -0.00036 -0.00039 2.07583 D1 3.09674 0.00017 -0.00574 0.00422 -0.00152 3.09522 D2 -0.08264 0.00013 -0.00731 0.00164 -0.00567 -0.08831 D3 -0.33437 0.00003 -0.00800 -0.00512 -0.01312 -0.34749 D4 1.80634 0.00000 -0.00923 -0.00460 -0.01382 1.79253 D5 -2.41862 -0.00001 -0.00937 -0.00561 -0.01500 -2.43362 D6 2.84628 0.00007 -0.00641 -0.00246 -0.00887 2.83741 D7 -1.29619 0.00004 -0.00764 -0.00194 -0.00956 -1.30576 D8 0.76203 0.00003 -0.00778 -0.00295 -0.01074 0.75128 D9 -1.22512 0.00007 -0.01666 -0.00649 -0.02316 -1.24828 D10 0.75614 0.00002 -0.01531 -0.00833 -0.02365 0.73249 D11 2.93063 -0.00009 -0.01429 -0.00800 -0.02228 2.90835 D12 -1.37130 -0.00014 -0.01294 -0.00984 -0.02277 -1.39407 D13 0.86533 0.00006 -0.01544 -0.00537 -0.02081 0.84452 D14 2.84659 0.00001 -0.01409 -0.00720 -0.02130 2.82529 D15 3.01922 0.00002 0.00240 0.00198 0.00436 3.02359 D16 0.87146 0.00001 0.00348 0.00249 0.00596 0.87742 D17 -1.13918 -0.00002 0.00220 0.00182 0.00402 -1.13516 D18 -1.10007 0.00007 -0.00030 0.00303 0.00274 -1.09733 D19 3.03535 0.00005 0.00079 0.00354 0.00434 3.03969 D20 1.02472 0.00003 -0.00049 0.00288 0.00240 1.02711 D21 0.95983 0.00000 0.00180 0.00133 0.00312 0.96295 D22 -1.18794 -0.00002 0.00288 0.00183 0.00472 -1.18322 D23 3.08461 -0.00004 0.00161 0.00117 0.00278 3.08739 D24 3.05050 0.00002 0.00141 0.00280 0.00420 3.05470 D25 -1.11470 0.00004 0.00139 0.00310 0.00449 -1.11021 D26 0.92378 0.00001 0.00198 0.00236 0.00434 0.92812 D27 -1.08895 -0.00004 0.00035 0.00137 0.00172 -1.08723 D28 1.02903 -0.00002 0.00033 0.00167 0.00200 1.03103 D29 3.06751 -0.00006 0.00092 0.00093 0.00185 3.06937 D30 0.94843 0.00003 0.00136 0.00284 0.00420 0.95263 D31 3.06641 0.00005 0.00134 0.00314 0.00449 3.07090 D32 -1.17829 0.00002 0.00193 0.00240 0.00434 -1.17395 D33 3.11337 -0.00004 0.00028 -0.00031 -0.00004 3.11334 D34 -1.01857 -0.00001 0.00062 0.00063 0.00125 -1.01732 D35 1.01838 0.00002 0.00055 0.00130 0.00185 1.02022 D36 0.98408 -0.00003 0.00011 -0.00048 -0.00037 0.98371 D37 3.13532 -0.00001 0.00045 0.00047 0.00092 3.13624 D38 -1.11092 0.00002 0.00038 0.00114 0.00151 -1.10941 D39 -1.05657 -0.00001 -0.00046 0.00023 -0.00024 -1.05681 D40 1.09467 0.00002 -0.00012 0.00117 0.00105 1.09572 D41 3.13161 0.00005 -0.00020 0.00184 0.00164 3.13326 D42 -3.12963 -0.00006 -0.00243 -0.00262 -0.00503 -3.13466 D43 0.39973 0.00020 0.00879 0.01554 0.02431 0.42404 D44 1.02634 -0.00009 -0.00245 -0.00375 -0.00617 1.02017 D45 -1.72748 0.00017 0.00877 0.01441 0.02317 -1.70431 D46 -1.03673 -0.00005 -0.00257 -0.00320 -0.00575 -1.04248 D47 2.49263 0.00020 0.00865 0.01496 0.02359 2.51623 D48 -2.95542 0.00017 0.00609 0.01100 0.01707 -2.93836 D49 0.20958 0.00018 0.00709 0.01188 0.01895 0.22853 D50 -0.18336 -0.00007 -0.00459 -0.00622 -0.01079 -0.19415 D51 2.98164 -0.00006 -0.00359 -0.00534 -0.00891 2.97273 D52 3.13765 0.00007 0.00095 0.00325 0.00419 -3.14134 D53 -0.07562 -0.00012 -0.00320 -0.00613 -0.00933 -0.08495 D54 0.01956 0.00009 0.00195 0.00413 0.00608 0.02564 D55 3.08947 -0.00011 -0.00219 -0.00524 -0.00743 3.08204 Item Value Threshold Converged? Maximum Force 0.000487 0.002500 YES RMS Force 0.000117 0.001667 YES Maximum Displacement 0.043102 0.010000 NO RMS Displacement 0.011346 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205976 0.000000 3 O 1.359749 2.226082 0.000000 4 C 1.540885 2.421710 2.468234 0.000000 5 N 2.492577 2.807700 3.705885 1.457306 0.000000 6 C 2.514269 3.335593 3.116975 1.548423 2.467394 7 C 3.895718 4.728767 4.467253 2.563587 3.016469 8 C 5.060798 5.819465 5.511508 3.929518 4.383519 9 N 6.304251 7.093589 6.763553 5.014074 5.276871 10 C 7.570813 8.329908 7.977204 6.345050 6.606756 11 O 8.582385 9.341313 9.031486 7.268361 7.395594 12 N 7.801082 8.523142 8.094340 6.771975 7.198318 13 H 1.923555 3.018449 0.971522 2.427946 3.813257 14 H 2.161077 3.197458 2.638428 1.100188 2.079860 15 H 2.788176 3.008915 3.930063 2.037722 1.019043 16 H 2.539756 2.424904 3.883035 2.015554 1.021392 17 H 2.666561 3.614379 2.767860 2.178631 3.409514 18 H 2.760879 3.218425 3.546244 2.155934 2.683325 19 H 4.192535 5.187256 4.546068 2.838813 3.450215 20 H 4.189166 4.856830 5.009320 2.734055 2.614161 21 H 5.181519 5.741561 5.772052 4.191011 4.474037 22 H 5.158383 5.999060 5.346763 4.237753 4.991409 23 H 6.430965 7.203867 6.997824 5.012504 5.059823 24 H 8.787654 9.491454 9.060624 7.776441 8.182525 25 H 7.182167 7.876326 7.418375 6.298684 6.842612 6 7 8 9 10 6 C 0.000000 7 C 1.531387 0.000000 8 C 2.547237 1.530948 0.000000 9 N 3.820856 2.451158 1.453195 0.000000 10 C 5.060508 3.791496 2.532191 1.382329 0.000000 11 O 6.095158 4.714254 3.634616 2.282036 1.225819 12 N 5.325371 4.347194 2.856947 2.335125 1.376080 13 H 2.921847 4.062497 5.110033 6.266986 7.477109 14 H 2.163427 2.752927 4.209077 5.106564 6.464506 15 H 3.346121 3.851181 5.292420 6.092754 7.445288 16 H 2.803512 3.573618 4.747361 5.750228 7.010152 17 H 1.098900 2.170079 2.817728 4.138614 5.264926 18 H 1.098870 2.170005 2.757674 4.115931 5.228919 19 H 2.167374 1.098746 2.152280 2.661768 3.991985 20 H 2.147495 1.095742 2.164595 2.710700 4.041189 21 H 2.776366 2.163660 1.103478 2.125228 2.880337 22 H 2.771779 2.157509 1.100412 2.090846 2.846159 23 H 4.064036 2.560098 2.120729 1.010769 1.994959 24 H 6.321990 5.349252 3.860602 3.238323 2.035596 25 H 4.785750 4.058844 2.545045 2.578912 2.114723 11 12 13 14 15 11 O 0.000000 12 N 2.280560 0.000000 13 H 8.500898 7.640307 0.000000 14 H 7.312971 6.997821 2.260275 0.000000 15 H 8.168074 8.111132 4.060475 2.291391 0.000000 16 H 7.844006 7.485556 4.209491 2.900134 1.618328 17 H 6.373501 5.327733 2.433071 2.543081 4.183407 18 H 6.296871 5.351094 3.610681 3.057038 3.658216 19 H 4.801764 4.663038 3.940964 2.581178 4.084102 20 H 4.783797 4.801663 4.712302 2.988846 3.413051 21 H 3.975223 2.957857 5.543189 4.717353 5.458183 22 H 4.029101 2.765142 4.876286 4.447534 5.882520 23 H 2.419929 3.203886 6.498734 5.020768 5.779598 24 H 2.484651 1.007051 8.605093 8.001951 9.097648 25 H 3.200385 1.006554 7.016914 6.605329 7.790261 16 17 18 19 20 16 H 0.000000 17 H 3.724332 0.000000 18 H 2.615840 1.758655 0.000000 19 H 4.208725 2.499605 3.077451 0.000000 20 H 3.176669 3.062279 2.531685 1.765010 0.000000 21 H 4.604337 3.158556 2.530624 3.065069 2.512831 22 H 5.351753 2.592307 3.060735 2.496711 3.067202 23 H 5.614037 4.563129 4.428603 2.647550 2.459855 24 H 8.447143 6.298131 6.307486 5.641401 5.765667 25 H 7.059918 4.674431 4.735257 4.476797 4.654673 21 22 23 24 25 21 H 0.000000 22 H 1.772073 0.000000 23 H 2.744091 2.933443 0.000000 24 H 3.885765 3.734964 4.010970 0.000000 25 H 2.521451 2.212670 3.559741 1.734411 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.568442 -0.351490 0.015784 2 8 0 -4.276723 -0.112754 0.962210 3 8 0 -3.816041 -1.433690 -0.769362 4 6 0 -2.325999 0.486962 -0.341513 5 7 0 -2.356998 1.812887 0.262392 6 6 0 -1.056890 -0.278429 0.106988 7 6 0 0.236096 0.400428 -0.353974 8 6 0 1.488892 -0.289365 0.192368 9 7 0 2.686512 0.367760 -0.303280 10 6 0 3.993458 0.013425 -0.025483 11 8 0 4.937876 0.740554 -0.311824 12 7 0 4.164960 -1.218512 0.563173 13 1 0 -3.185307 -1.461457 -1.507779 14 1 0 -2.287338 0.611474 -1.433949 15 1 0 -3.062883 2.381725 -0.203009 16 1 0 -2.694127 1.706249 1.220627 17 1 0 -1.096547 -1.310163 -0.269222 18 1 0 -1.076060 -0.349032 1.203420 19 1 0 0.285467 0.404491 -1.451603 20 1 0 0.214940 1.446604 -0.028829 21 1 0 1.452302 -0.294122 1.295229 22 1 0 1.492095 -1.340041 -0.134705 23 1 0 2.608190 1.334933 -0.586296 24 1 0 5.112500 -1.488860 0.771095 25 1 0 3.411874 -1.818821 0.855815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6318960 0.2631851 0.2508718 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.3205076849 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.409684731 A.U. after 11 cycles Convg = 0.5073D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000454982 RMS 0.000097567 Step number 18 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 8.42D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00187 0.00221 0.00231 0.00313 0.00367 Eigenvalues --- 0.00976 0.01875 0.02784 0.03029 0.03134 Eigenvalues --- 0.03163 0.03199 0.03473 0.03657 0.04377 Eigenvalues --- 0.04569 0.04766 0.04791 0.04914 0.04997 Eigenvalues --- 0.05665 0.05986 0.06654 0.08256 0.08630 Eigenvalues --- 0.09420 0.12146 0.12525 0.12763 0.15356 Eigenvalues --- 0.15850 0.15925 0.16091 0.16325 0.16441 Eigenvalues --- 0.17958 0.19581 0.21483 0.22019 0.22211 Eigenvalues --- 0.22942 0.24985 0.26110 0.27529 0.27822 Eigenvalues --- 0.27950 0.30372 0.31946 0.34066 0.34265 Eigenvalues --- 0.34287 0.34323 0.34389 0.34503 0.34532 Eigenvalues --- 0.35557 0.37403 0.44088 0.44600 0.46633 Eigenvalues --- 0.52237 0.57370 0.61102 0.61350 0.68524 Eigenvalues --- 0.70300 0.75598 0.97512 1.012951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.63918 -0.46691 -0.24747 0.02287 0.02654 DIIS coeff's: 0.01821 -0.01971 0.01528 0.01202 Cosine: 0.615 > 0.500 Length: 1.655 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01343569 RMS(Int)= 0.00011182 Iteration 2 RMS(Cart)= 0.00013413 RMS(Int)= 0.00001474 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001474 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27896 0.00021 -0.00052 0.00040 -0.00013 2.27884 R2 2.56955 0.00009 0.00062 -0.00028 0.00034 2.56989 R3 2.91185 0.00024 -0.00049 -0.00000 -0.00049 2.91136 R4 1.83591 0.00037 -0.00034 0.00011 -0.00023 1.83568 R5 2.75391 0.00015 0.00106 0.00088 0.00194 2.75585 R6 2.92610 -0.00023 0.00032 -0.00024 0.00009 2.92618 R7 2.07905 -0.00007 0.00019 -0.00010 0.00009 2.07914 R8 1.92571 -0.00003 0.00009 -0.00003 0.00006 1.92577 R9 1.93015 -0.00009 0.00049 -0.00007 0.00042 1.93057 R10 2.89390 -0.00002 0.00067 -0.00028 0.00039 2.89429 R11 2.07662 0.00005 0.00001 0.00017 0.00017 2.07679 R12 2.07656 -0.00004 0.00006 -0.00025 -0.00019 2.07638 R13 2.89307 -0.00010 0.00012 -0.00030 -0.00018 2.89289 R14 2.07633 -0.00002 -0.00001 -0.00008 -0.00009 2.07624 R15 2.07065 0.00004 -0.00027 0.00011 -0.00016 2.07049 R16 2.74614 0.00020 0.00042 0.00056 0.00098 2.74712 R17 2.08527 -0.00001 0.00020 -0.00002 0.00018 2.08545 R18 2.07948 -0.00003 -0.00007 -0.00019 -0.00027 2.07921 R19 2.61222 0.00045 0.00035 0.00067 0.00102 2.61324 R20 1.91008 0.00011 0.00087 0.00020 0.00107 1.91115 R21 2.31646 -0.00019 0.00049 0.00001 0.00049 2.31695 R22 2.60041 0.00015 -0.00086 -0.00034 -0.00119 2.59922 R23 1.90305 0.00005 0.00068 -0.00002 0.00066 1.90371 R24 1.90211 0.00003 0.00061 -0.00002 0.00058 1.90269 A1 2.09874 0.00000 0.00031 -0.00004 0.00033 2.09907 A2 2.15054 0.00002 -0.00108 -0.00034 -0.00137 2.14918 A3 2.03309 -0.00002 0.00064 0.00046 0.00115 2.03424 A4 1.92134 0.00009 -0.00082 0.00049 -0.00033 1.92100 A5 1.96258 0.00011 -0.00209 0.00014 -0.00190 1.96068 A6 1.90153 -0.00001 0.00294 0.00009 0.00303 1.90456 A7 1.89670 -0.00005 -0.00069 -0.00047 -0.00114 1.89555 A8 1.92532 -0.00008 0.00045 0.00000 0.00047 1.92579 A9 1.88521 -0.00001 0.00093 0.00036 0.00131 1.88652 A10 1.89099 0.00004 -0.00168 -0.00015 -0.00185 1.88914 A11 1.91066 -0.00005 -0.00035 -0.00023 -0.00058 1.91008 A12 1.87633 0.00020 -0.00172 0.00113 -0.00058 1.87575 A13 1.83186 -0.00006 0.00077 -0.00013 0.00064 1.83250 A14 1.96677 -0.00003 -0.00144 -0.00026 -0.00170 1.96507 A15 1.91277 0.00001 -0.00058 0.00068 0.00009 1.91287 A16 1.88228 -0.00001 0.00189 -0.00034 0.00156 1.88384 A17 1.92156 0.00004 -0.00112 0.00007 -0.00105 1.92051 A18 1.92149 0.00003 -0.00008 0.00014 0.00007 1.92157 A19 1.85526 -0.00003 0.00155 -0.00031 0.00125 1.85651 A20 1.96467 0.00002 0.00053 0.00009 0.00061 1.96528 A21 1.91801 -0.00000 -0.00036 0.00030 -0.00006 1.91795 A22 1.89402 -0.00002 -0.00009 -0.00026 -0.00035 1.89367 A23 1.89800 -0.00001 0.00015 -0.00006 0.00008 1.89809 A24 1.91781 0.00001 -0.00024 0.00025 0.00001 1.91782 A25 1.86896 -0.00001 -0.00003 -0.00032 -0.00035 1.86861 A26 1.92723 -0.00007 -0.00024 -0.00035 -0.00059 1.92664 A27 1.90866 0.00004 0.00029 0.00043 0.00071 1.90938 A28 1.90341 0.00001 0.00043 -0.00012 0.00031 1.90372 A29 1.94998 0.00003 0.00028 0.00054 0.00082 1.95080 A30 1.90496 0.00001 -0.00062 -0.00064 -0.00126 1.90370 A31 1.86820 -0.00001 -0.00013 0.00014 0.00001 1.86821 A32 2.20773 -0.00010 -0.00124 -0.00195 -0.00317 2.20456 A33 2.05368 0.00000 -0.00137 -0.00206 -0.00342 2.05026 A34 1.95498 0.00003 -0.00202 -0.00211 -0.00411 1.95088 A35 2.12873 0.00006 -0.00080 -0.00007 -0.00087 2.12786 A36 2.01893 -0.00015 0.00139 -0.00009 0.00130 2.02023 A37 2.13524 0.00009 -0.00062 0.00011 -0.00051 2.13473 A38 2.03300 -0.00002 -0.00062 -0.00037 -0.00105 2.03195 A39 2.17129 0.00003 0.00038 -0.00014 0.00018 2.17148 A40 2.07583 -0.00003 -0.00032 -0.00034 -0.00072 2.07511 D1 3.09522 0.00015 0.00279 0.00119 0.00398 3.09920 D2 -0.08831 0.00021 0.00365 0.00335 0.00702 -0.08130 D3 -0.34749 0.00011 0.01020 0.00218 0.01237 -0.33512 D4 1.79253 0.00007 0.01152 0.00234 0.01384 1.80637 D5 -2.43362 0.00008 0.01072 0.00195 0.01268 -2.42094 D6 2.83741 0.00005 0.00925 -0.00006 0.00919 2.84660 D7 -1.30576 0.00001 0.01057 0.00010 0.01066 -1.29510 D8 0.75128 0.00002 0.00976 -0.00029 0.00950 0.76078 D9 -1.24828 0.00003 -0.00208 -0.00243 -0.00450 -1.25278 D10 0.73249 0.00004 -0.00226 -0.00210 -0.00434 0.72815 D11 2.90835 0.00003 -0.00475 -0.00264 -0.00741 2.90094 D12 -1.39407 0.00004 -0.00493 -0.00231 -0.00725 -1.40132 D13 0.84452 0.00003 -0.00354 -0.00268 -0.00622 0.83830 D14 2.82529 0.00004 -0.00372 -0.00235 -0.00607 2.81923 D15 3.02359 -0.00003 0.00710 -0.00291 0.00419 3.02778 D16 0.87742 -0.00007 0.00998 -0.00332 0.00666 0.88408 D17 -1.13516 -0.00003 0.00741 -0.00313 0.00428 -1.13088 D18 -1.09733 0.00004 0.00685 -0.00267 0.00417 -1.09316 D19 3.03969 0.00000 0.00973 -0.00308 0.00663 3.04633 D20 1.02711 0.00004 0.00716 -0.00289 0.00425 1.03136 D21 0.96295 0.00001 0.00724 -0.00232 0.00492 0.96787 D22 -1.18322 -0.00003 0.01012 -0.00273 0.00739 -1.17583 D23 3.08739 0.00001 0.00754 -0.00254 0.00500 3.09239 D24 3.05470 -0.00001 0.00804 -0.00261 0.00543 3.06014 D25 -1.11021 -0.00001 0.00834 -0.00243 0.00591 -1.10430 D26 0.92812 -0.00003 0.00806 -0.00280 0.00526 0.93338 D27 -1.08723 0.00001 0.00545 -0.00186 0.00359 -1.08364 D28 1.03103 0.00001 0.00574 -0.00168 0.00407 1.03511 D29 3.06937 -0.00001 0.00546 -0.00205 0.00342 3.07279 D30 0.95263 0.00001 0.00664 -0.00210 0.00454 0.95717 D31 3.07090 0.00001 0.00694 -0.00192 0.00502 3.07591 D32 -1.17395 -0.00001 0.00666 -0.00229 0.00436 -1.16959 D33 3.11334 -0.00001 0.00154 -0.00029 0.00126 3.11460 D34 -1.01732 0.00000 0.00193 0.00045 0.00238 -1.01494 D35 1.02022 0.00001 0.00219 0.00078 0.00297 1.02319 D36 0.98371 -0.00002 0.00154 -0.00067 0.00087 0.98458 D37 3.13624 -0.00000 0.00193 0.00006 0.00199 3.13823 D38 -1.10941 0.00001 0.00219 0.00040 0.00259 -1.10682 D39 -1.05681 -0.00001 0.00162 -0.00038 0.00124 -1.05557 D40 1.09572 0.00001 0.00201 0.00035 0.00236 1.09808 D41 3.13326 0.00002 0.00227 0.00069 0.00295 3.13621 D42 -3.13466 -0.00003 -0.00288 -0.00255 -0.00543 -3.14009 D43 0.42404 0.00018 0.00994 0.01621 0.02616 0.45021 D44 1.02017 -0.00005 -0.00327 -0.00322 -0.00649 1.01368 D45 -1.70431 0.00016 0.00955 0.01554 0.02510 -1.67921 D46 -1.04248 -0.00006 -0.00289 -0.00330 -0.00620 -1.04868 D47 2.51623 0.00016 0.00993 0.01546 0.02539 2.54162 D48 -2.93836 0.00013 0.00815 0.01070 0.01885 -2.91951 D49 0.22853 0.00017 0.00909 0.01297 0.02206 0.25058 D50 -0.19415 -0.00007 -0.00395 -0.00717 -0.01111 -0.20527 D51 2.97273 -0.00004 -0.00301 -0.00489 -0.00790 2.96483 D52 -3.14134 0.00007 0.00287 0.00361 0.00648 -3.13486 D53 -0.08495 -0.00015 -0.00493 -0.00834 -0.01326 -0.09821 D54 0.02564 0.00011 0.00382 0.00590 0.00972 0.03536 D55 3.08204 -0.00011 -0.00399 -0.00605 -0.01003 3.07201 Item Value Threshold Converged? Maximum Force 0.000455 0.002500 YES RMS Force 0.000098 0.001667 YES Maximum Displacement 0.057825 0.010000 NO RMS Displacement 0.013430 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205910 0.000000 3 O 1.359927 2.226393 0.000000 4 C 1.540626 2.420538 2.469033 0.000000 5 N 2.491615 2.802111 3.707386 1.458334 0.000000 6 C 2.516812 3.343389 3.115249 1.548468 2.468664 7 C 3.896937 4.732305 4.468284 2.562340 3.013452 8 C 5.064040 5.829661 5.510390 3.929236 4.384041 9 N 6.306361 7.100124 6.764391 5.012753 5.273881 10 C 7.572909 8.337456 7.977340 6.343572 6.603736 11 O 8.583277 9.343919 9.034527 7.266173 7.387871 12 N 7.805993 8.539601 8.091018 6.772215 7.202157 13 H 1.923405 3.018444 0.971401 2.428721 3.817253 14 H 2.160034 3.193171 2.641535 1.100236 2.081746 15 H 2.788674 3.002340 3.934787 2.038252 1.019074 16 H 2.536282 2.417437 3.880173 2.016205 1.021615 17 H 2.673017 3.628815 2.767812 2.178808 3.411164 18 H 2.763164 3.229953 3.540458 2.157072 2.687761 19 H 4.192333 5.186941 4.549933 2.834396 3.441315 20 H 4.188911 4.855544 5.010682 2.734309 2.611170 21 H 5.185415 5.754835 5.767985 4.193078 4.480099 22 H 5.164344 6.014728 5.346707 4.237698 4.992645 23 H 6.432867 7.203728 7.004727 5.012650 5.051773 24 H 8.792518 9.507286 9.058432 7.776417 8.184562 25 H 7.188760 7.897551 7.413123 6.300338 6.850605 6 7 8 9 10 6 C 0.000000 7 C 1.531591 0.000000 8 C 2.547848 1.530852 0.000000 9 N 3.821476 2.451000 1.453714 0.000000 10 C 5.060268 3.791056 2.531111 1.382866 0.000000 11 O 6.094210 4.713738 3.632763 2.282190 1.226079 12 N 5.326871 4.347404 2.858001 2.335999 1.375448 13 H 2.912128 4.058776 5.099172 6.260819 7.469199 14 H 2.162118 2.751723 4.206197 5.103688 6.461825 15 H 3.346228 3.845165 5.289660 6.085287 7.438182 16 H 2.808122 3.574990 4.754519 5.753550 7.013375 17 H 1.098992 2.169559 2.815977 4.137933 5.263659 18 H 1.098771 2.170164 2.760462 4.117941 5.229219 19 H 2.167473 1.098701 2.152225 2.661804 3.993705 20 H 2.147356 1.095659 2.164457 2.709728 4.039328 21 H 2.776674 2.164172 1.103572 2.126329 2.877027 22 H 2.774050 2.157550 1.100271 2.090279 2.845280 23 H 4.064904 2.562359 2.119552 1.011337 1.993196 24 H 6.323043 5.349253 3.860844 3.238961 2.034668 25 H 4.788394 4.059986 2.547575 2.580850 2.114500 11 12 13 14 15 11 O 0.000000 12 N 2.279904 0.000000 13 H 8.499491 7.623040 0.000000 14 H 7.312978 6.992078 2.267768 0.000000 15 H 8.156480 8.110501 4.069702 2.291055 0.000000 16 H 7.840086 7.499193 4.208391 2.900847 1.618928 17 H 6.374143 5.324578 2.417923 2.538809 4.183665 18 H 6.293105 5.358125 3.595949 3.056975 3.662881 19 H 4.807285 4.660444 3.942983 2.575774 4.070073 20 H 4.778883 4.803813 4.712799 2.992847 3.408132 21 H 3.967153 2.962980 5.528231 4.717201 5.462528 22 H 4.030548 2.761508 4.862415 4.441827 5.879794 23 H 2.416934 3.202583 6.505037 5.026265 5.768548 24 H 2.482943 1.007401 8.589574 7.997211 9.095593 25 H 3.200057 1.006861 6.994666 6.598874 7.793967 16 17 18 19 20 16 H 0.000000 17 H 3.730104 0.000000 18 H 2.624863 1.759474 0.000000 19 H 4.204363 2.500340 3.077598 0.000000 20 H 3.175937 3.061805 2.529837 1.764678 0.000000 21 H 4.617397 3.155093 2.533209 3.065458 2.514268 22 H 5.360947 2.592145 3.067097 2.495863 3.067109 23 H 5.607504 4.566769 4.424079 2.659471 2.455136 24 H 8.458184 6.296179 6.312203 5.640952 5.765824 25 H 7.079089 4.670191 4.745980 4.473122 4.659353 21 22 23 24 25 21 H 0.000000 22 H 1.772042 0.000000 23 H 2.735222 2.936698 0.000000 24 H 3.886368 3.733738 4.008273 0.000000 25 H 2.531373 2.207308 3.559800 1.734611 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.570433 -0.349745 0.018439 2 8 0 -4.285763 -0.090047 0.953895 3 8 0 -3.815215 -1.446123 -0.748006 4 6 0 -2.324740 0.480629 -0.345227 5 7 0 -2.354988 1.813357 0.246093 6 6 0 -1.056222 -0.281656 0.110334 7 6 0 0.236211 0.396689 -0.353603 8 6 0 1.490315 -0.291513 0.191475 9 7 0 2.686585 0.367370 -0.306615 10 6 0 3.993553 0.015367 -0.023336 11 8 0 4.936206 0.751333 -0.293578 12 7 0 4.168421 -1.224029 0.546906 13 1 0 -3.175895 -1.491985 -1.477929 14 1 0 -2.284780 0.593002 -1.438980 15 1 0 -3.055811 2.379761 -0.229875 16 1 0 -2.698911 1.716539 1.203193 17 1 0 -1.093608 -1.315073 -0.261733 18 1 0 -1.075969 -0.346457 1.207015 19 1 0 0.283686 0.399498 -1.451274 20 1 0 0.215031 1.443265 -0.030033 21 1 0 1.455250 -0.297159 1.294476 22 1 0 1.495365 -1.341802 -0.136344 23 1 0 2.608455 1.341361 -0.567461 24 1 0 5.116196 -1.488342 0.763052 25 1 0 3.416937 -1.829412 0.834226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6373886 0.2632050 0.2505834 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.2805317305 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.409705450 A.U. after 11 cycles Convg = 0.5151D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000553688 RMS 0.000170799 Step number 19 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 7.20D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00226 0.00231 0.00293 0.00365 Eigenvalues --- 0.00578 0.01881 0.02739 0.03032 0.03131 Eigenvalues --- 0.03199 0.03210 0.03469 0.03636 0.04431 Eigenvalues --- 0.04569 0.04766 0.04782 0.04930 0.05061 Eigenvalues --- 0.05663 0.05985 0.06728 0.08263 0.08618 Eigenvalues --- 0.09439 0.12150 0.12562 0.12761 0.15291 Eigenvalues --- 0.15854 0.15942 0.16130 0.16345 0.16437 Eigenvalues --- 0.18569 0.19733 0.21520 0.22040 0.22272 Eigenvalues --- 0.23353 0.24984 0.26072 0.27639 0.27832 Eigenvalues --- 0.28891 0.30510 0.33459 0.34062 0.34290 Eigenvalues --- 0.34298 0.34321 0.34393 0.34483 0.34669 Eigenvalues --- 0.36443 0.38462 0.44103 0.45244 0.46717 Eigenvalues --- 0.52817 0.57565 0.61103 0.61350 0.68394 Eigenvalues --- 0.75168 0.77648 1.00363 1.032481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.41676 -1.12793 -0.99339 0.75943 -0.11960 DIIS coeff's: 0.02639 0.03291 -0.04981 0.04687 0.00836 Cosine: 0.854 > 0.500 Length: 1.605 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01461593 RMS(Int)= 0.00025027 Iteration 2 RMS(Cart)= 0.00030462 RMS(Int)= 0.00010978 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010978 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27884 0.00037 0.00001 -0.00005 -0.00004 2.27880 R2 2.56989 -0.00012 0.00058 -0.00029 0.00029 2.57018 R3 2.91136 0.00045 0.00047 -0.00006 0.00041 2.91177 R4 1.83568 0.00051 0.00051 -0.00001 0.00050 1.83618 R5 2.75585 -0.00047 0.00157 -0.00061 0.00097 2.75682 R6 2.92618 -0.00025 -0.00087 0.00077 -0.00010 2.92608 R7 2.07914 -0.00011 -0.00027 0.00015 -0.00012 2.07902 R8 1.92577 -0.00009 -0.00020 0.00025 0.00005 1.92582 R9 1.93057 -0.00032 -0.00015 0.00024 0.00009 1.93067 R10 2.89429 -0.00007 0.00063 -0.00034 0.00029 2.89458 R11 2.07679 0.00002 0.00024 -0.00003 0.00021 2.07700 R12 2.07638 -0.00001 -0.00029 0.00017 -0.00013 2.07625 R13 2.89289 -0.00008 -0.00044 -0.00005 -0.00049 2.89240 R14 2.07624 -0.00002 -0.00014 0.00000 -0.00014 2.07610 R15 2.07049 0.00008 -0.00022 0.00036 0.00014 2.07063 R16 2.74712 0.00015 0.00149 0.00070 0.00219 2.74931 R17 2.08545 -0.00004 0.00019 -0.00000 0.00019 2.08564 R18 2.07921 -0.00003 -0.00042 -0.00017 -0.00060 2.07861 R19 2.61324 0.00052 0.00193 0.00111 0.00304 2.61628 R20 1.91115 -0.00020 0.00150 -0.00001 0.00149 1.91264 R21 2.31695 -0.00053 0.00015 -0.00020 -0.00005 2.31691 R22 2.59922 0.00055 -0.00086 0.00023 -0.00063 2.59859 R23 1.90371 -0.00022 0.00097 -0.00022 0.00075 1.90446 R24 1.90269 -0.00022 0.00078 -0.00025 0.00053 1.90322 A1 2.09907 -0.00018 0.00034 -0.00058 -0.00018 2.09889 A2 2.14918 0.00050 -0.00051 0.00048 0.00003 2.14921 A3 2.03424 -0.00032 0.00008 0.00007 0.00020 2.03445 A4 1.92100 0.00013 0.00048 -0.00064 -0.00016 1.92084 A5 1.96068 0.00038 -0.00081 -0.00005 -0.00080 1.95988 A6 1.90456 -0.00029 0.00251 -0.00006 0.00245 1.90701 A7 1.89555 -0.00003 -0.00041 -0.00079 -0.00118 1.89437 A8 1.92579 -0.00009 0.00015 -0.00020 -0.00005 1.92573 A9 1.88652 -0.00017 0.00043 -0.00031 0.00014 1.88666 A10 1.88914 0.00021 -0.00205 0.00146 -0.00062 1.88852 A11 1.91008 -0.00003 -0.00133 0.00062 -0.00071 1.90937 A12 1.87575 0.00021 -0.00099 0.00018 -0.00081 1.87494 A13 1.83250 -0.00013 -0.00005 -0.00000 -0.00006 1.83244 A14 1.96507 0.00019 -0.00169 0.00057 -0.00111 1.96396 A15 1.91287 -0.00006 -0.00065 0.00101 0.00037 1.91324 A16 1.88384 -0.00011 0.00117 -0.00028 0.00090 1.88473 A17 1.92051 0.00002 -0.00004 -0.00014 -0.00018 1.92033 A18 1.92157 -0.00000 0.00051 -0.00059 -0.00006 1.92151 A19 1.85651 -0.00005 0.00081 -0.00064 0.00018 1.85669 A20 1.96528 -0.00003 0.00109 0.00006 0.00115 1.96643 A21 1.91795 0.00003 -0.00007 0.00030 0.00022 1.91817 A22 1.89367 -0.00000 -0.00065 -0.00021 -0.00086 1.89281 A23 1.89809 -0.00001 0.00010 -0.00043 -0.00034 1.89775 A24 1.91782 0.00004 0.00038 -0.00028 0.00010 1.91792 A25 1.86861 -0.00002 -0.00094 0.00060 -0.00034 1.86828 A26 1.92664 -0.00001 -0.00108 0.00039 -0.00069 1.92595 A27 1.90938 0.00000 0.00145 -0.00037 0.00109 1.91046 A28 1.90372 -0.00003 0.00050 -0.00083 -0.00034 1.90338 A29 1.95080 0.00003 0.00125 0.00088 0.00214 1.95293 A30 1.90370 0.00000 -0.00213 -0.00032 -0.00246 1.90124 A31 1.86821 0.00001 0.00003 0.00019 0.00022 1.86844 A32 2.20456 -0.00010 -0.00481 -0.00164 -0.00700 2.19756 A33 2.05026 -0.00003 -0.00505 -0.00283 -0.00847 2.04179 A34 1.95088 0.00007 -0.00571 -0.00218 -0.00850 1.94238 A35 2.12786 0.00016 -0.00069 -0.00034 -0.00104 2.12682 A36 2.02023 -0.00033 0.00075 0.00056 0.00131 2.02154 A37 2.13473 0.00017 -0.00016 -0.00026 -0.00042 2.13431 A38 2.03195 0.00004 -0.00149 -0.00010 -0.00194 2.03001 A39 2.17148 -0.00005 0.00034 -0.00093 -0.00093 2.17055 A40 2.07511 -0.00001 -0.00111 -0.00051 -0.00197 2.07314 D1 3.09920 0.00013 0.00720 0.00254 0.00973 3.10893 D2 -0.08130 0.00013 0.00975 0.00150 0.01127 -0.07003 D3 -0.33512 0.00004 0.01129 -0.00051 0.01076 -0.32436 D4 1.80637 -0.00002 0.01273 -0.00084 0.01189 1.81825 D5 -2.42094 0.00004 0.01142 0.00042 0.01185 -2.40908 D6 2.84660 0.00006 0.00860 0.00059 0.00918 2.85578 D7 -1.29510 -0.00001 0.01005 0.00026 0.01031 -1.28479 D8 0.76078 0.00006 0.00873 0.00152 0.01027 0.77106 D9 -1.25278 -0.00001 -0.00684 0.00005 -0.00678 -1.25956 D10 0.72815 -0.00008 -0.00808 0.00045 -0.00763 0.72052 D11 2.90094 0.00016 -0.00962 0.00030 -0.00933 2.89161 D12 -1.40132 0.00009 -0.01086 0.00069 -0.01018 -1.41150 D13 0.83830 0.00006 -0.00748 -0.00116 -0.00864 0.82966 D14 2.81923 -0.00000 -0.00872 -0.00076 -0.00949 2.80974 D15 3.02778 -0.00010 -0.00108 0.00027 -0.00079 3.02699 D16 0.88408 -0.00022 0.00061 -0.00068 -0.00005 0.88403 D17 -1.13088 -0.00006 -0.00067 -0.00030 -0.00096 -1.13184 D18 -1.09316 0.00012 -0.00019 0.00004 -0.00017 -1.09333 D19 3.04633 0.00000 0.00150 -0.00091 0.00057 3.04689 D20 1.03136 0.00016 0.00021 -0.00053 -0.00033 1.03103 D21 0.96787 -0.00002 -0.00082 0.00042 -0.00039 0.96748 D22 -1.17583 -0.00014 0.00088 -0.00053 0.00034 -1.17548 D23 3.09239 0.00002 -0.00041 -0.00015 -0.00056 3.09183 D24 3.06014 -0.00003 0.00275 -0.00286 -0.00011 3.06002 D25 -1.10430 -0.00004 0.00356 -0.00317 0.00039 -1.10391 D26 0.93338 -0.00006 0.00201 -0.00240 -0.00038 0.93300 D27 -1.08364 0.00004 0.00072 -0.00126 -0.00055 -1.08419 D28 1.03511 0.00003 0.00153 -0.00156 -0.00004 1.03506 D29 3.07279 0.00001 -0.00002 -0.00080 -0.00081 3.07197 D30 0.95717 -0.00001 0.00201 -0.00248 -0.00047 0.95670 D31 3.07591 -0.00002 0.00281 -0.00278 0.00003 3.07595 D32 -1.16959 -0.00003 0.00127 -0.00201 -0.00074 -1.17033 D33 3.11460 -0.00002 0.00042 -0.00413 -0.00371 3.11089 D34 -1.01494 0.00001 0.00226 -0.00300 -0.00075 -1.01568 D35 1.02319 0.00000 0.00340 -0.00345 -0.00006 1.02314 D36 0.98458 -0.00003 -0.00027 -0.00424 -0.00451 0.98007 D37 3.13823 0.00000 0.00157 -0.00312 -0.00155 3.13668 D38 -1.10682 -0.00001 0.00271 -0.00356 -0.00086 -1.10768 D39 -1.05557 -0.00002 0.00059 -0.00455 -0.00397 -1.05954 D40 1.09808 0.00001 0.00243 -0.00343 -0.00100 1.09708 D41 3.13621 0.00000 0.00357 -0.00388 -0.00031 3.13590 D42 -3.14009 -0.00000 -0.00666 -0.00177 -0.00838 3.13471 D43 0.45021 0.00015 0.03777 0.01705 0.05477 0.50497 D44 1.01368 -0.00002 -0.00862 -0.00219 -0.01075 1.00293 D45 -1.67921 0.00014 0.03582 0.01663 0.05240 -1.62681 D46 -1.04868 -0.00005 -0.00805 -0.00276 -0.01075 -1.05943 D47 2.54162 0.00011 0.03639 0.01606 0.05240 2.59402 D48 -2.91951 0.00011 0.02653 0.01093 0.03742 -2.88209 D49 0.25058 0.00012 0.03065 0.01229 0.04289 0.29348 D50 -0.20527 -0.00006 -0.01564 -0.00714 -0.02275 -0.22802 D51 2.96483 -0.00005 -0.01152 -0.00579 -0.01727 2.94756 D52 -3.13486 0.00010 0.00912 0.00593 0.01502 -3.11983 D53 -0.09821 -0.00017 -0.01843 -0.01144 -0.02985 -0.12806 D54 0.03536 0.00011 0.01326 0.00730 0.02054 0.05590 D55 3.07201 -0.00016 -0.01428 -0.01008 -0.02433 3.04767 Item Value Threshold Converged? Maximum Force 0.000554 0.002500 YES RMS Force 0.000171 0.001667 YES Maximum Displacement 0.068180 0.010000 NO RMS Displacement 0.014618 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205889 0.000000 3 O 1.360082 2.226398 0.000000 4 C 1.540841 2.420736 2.469503 0.000000 5 N 2.491548 2.799910 3.708923 1.458845 0.000000 6 C 2.519135 3.350880 3.112622 1.548416 2.468988 7 C 3.898115 4.737495 4.466292 2.561475 3.012594 8 C 5.067322 5.839567 5.508618 3.929057 4.383267 9 N 6.308729 7.108712 6.762055 5.012080 5.273379 10 C 7.574434 8.344978 7.974520 6.342391 6.601718 11 O 8.583666 9.346008 9.035475 7.264402 7.380380 12 N 7.809025 8.554660 8.082910 6.771777 7.206655 13 H 1.923635 3.018737 0.971664 2.428699 3.820713 14 H 2.159296 3.189938 2.644298 1.100171 2.082245 15 H 2.791115 3.001318 3.940497 2.038233 1.019101 16 H 2.532460 2.411793 3.876720 2.016119 1.021665 17 H 2.676307 3.638056 2.764563 2.179116 3.411855 18 H 2.767100 3.242347 3.537357 2.157651 2.688582 19 H 4.192511 5.189175 4.548799 2.833300 3.440216 20 H 4.188313 4.857716 5.008283 2.732248 2.608619 21 H 5.191358 5.769144 5.767675 4.194825 4.480978 22 H 5.168335 6.026012 5.344967 4.237738 4.992161 23 H 6.437199 7.206552 7.012361 5.015802 5.046529 24 H 8.793986 9.518693 9.051563 7.774470 8.184374 25 H 7.192057 7.915056 7.402672 6.299916 6.856913 6 7 8 9 10 6 C 0.000000 7 C 1.531745 0.000000 8 C 2.548732 1.530592 0.000000 9 N 3.822680 2.451131 1.454870 0.000000 10 C 5.059640 3.790821 2.529077 1.384477 0.000000 11 O 6.092471 4.713626 3.628734 2.282946 1.226055 12 N 5.327461 4.347025 2.859357 2.338040 1.375113 13 H 2.899350 4.048780 5.085178 6.247647 7.455334 14 H 2.161565 2.749792 4.204557 5.100261 6.460022 15 H 3.345274 3.839822 5.284934 6.078646 7.431169 16 H 2.812952 3.580932 4.762222 5.762666 7.019854 17 H 1.099103 2.169645 2.817297 4.138606 5.263372 18 H 1.098704 2.170204 2.761420 4.120636 5.227487 19 H 2.167715 1.098625 2.151691 2.659173 3.994680 20 H 2.146908 1.095733 2.164353 2.711375 4.039771 21 H 2.779125 2.164820 1.103674 2.128917 2.871423 22 H 2.774700 2.156838 1.099955 2.089266 2.842950 23 H 4.067175 2.567521 2.115993 1.012127 1.989661 24 H 6.321632 5.347874 3.859623 3.240451 2.033500 25 H 4.788965 4.059336 2.550123 2.583554 2.113927 11 12 13 14 15 11 O 0.000000 12 N 2.279320 0.000000 13 H 8.493883 7.597309 0.000000 14 H 7.315117 6.985725 2.275736 0.000000 15 H 8.144618 8.109510 4.079759 2.288222 0.000000 16 H 7.837729 7.516269 4.206143 2.899806 1.618951 17 H 6.376604 5.320150 2.399048 2.538440 4.183390 18 H 6.284961 5.364576 3.581230 3.056965 3.664557 19 H 4.815484 4.652926 3.936620 2.573399 4.062796 20 H 4.774633 4.809737 4.705507 2.989982 3.400488 21 H 3.951143 2.973607 5.514391 4.717442 5.460949 22 H 4.032243 2.752511 4.846060 4.440477 5.875880 23 H 2.411671 3.199915 6.510081 5.036177 5.759716 24 H 2.480890 1.007796 8.566976 7.992435 9.090884 25 H 3.198978 1.007142 6.963935 6.591119 7.795233 16 17 18 19 20 16 H 0.000000 17 H 3.733997 0.000000 18 H 2.632042 1.759629 0.000000 19 H 4.208309 2.500520 3.077671 0.000000 20 H 3.181305 3.061514 2.529493 1.764455 0.000000 21 H 4.627820 3.158002 2.536036 3.065670 2.514755 22 H 5.367892 2.593508 3.067680 2.495186 3.066576 23 H 5.604931 4.574798 4.416671 2.680050 2.451090 24 H 8.468434 6.292853 6.312521 5.637427 5.767535 25 H 7.098822 4.663610 4.754939 4.463204 4.666487 21 22 23 24 25 21 H 0.000000 22 H 1.772017 0.000000 23 H 2.715610 2.942114 0.000000 24 H 3.886402 3.728419 4.002867 0.000000 25 H 2.548884 2.194455 3.557730 1.734183 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.572147 -0.348589 0.021550 2 8 0 -4.294818 -0.071602 0.946316 3 8 0 -3.811781 -1.458650 -0.726891 4 6 0 -2.323900 0.475599 -0.348296 5 7 0 -2.353642 1.814665 0.229846 6 6 0 -1.055607 -0.282419 0.114772 7 6 0 0.236195 0.391999 -0.357088 8 6 0 1.491913 -0.288521 0.193163 9 7 0 2.686870 0.365064 -0.318257 10 6 0 3.993379 0.016108 -0.021540 11 8 0 4.934387 0.762503 -0.267733 12 7 0 4.170237 -1.232818 0.526035 13 1 0 -3.161041 -1.522821 -1.445606 14 1 0 -2.283307 0.576834 -1.443047 15 1 0 -3.048271 2.378631 -0.258007 16 1 0 -2.706863 1.727946 1.184579 17 1 0 -1.092702 -1.319529 -0.247243 18 1 0 -1.074240 -0.336379 1.211992 19 1 0 0.282843 0.384156 -1.454693 20 1 0 0.213623 1.441831 -0.044078 21 1 0 1.459825 -0.282759 1.296356 22 1 0 1.497776 -1.341777 -0.123886 23 1 0 2.611429 1.348851 -0.543806 24 1 0 5.116293 -1.486833 0.762906 25 1 0 3.419087 -1.839600 0.812260 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6401189 0.2632900 0.2503461 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.2235959529 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.409737490 A.U. after 11 cycles Convg = 0.5960D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000723720 RMS 0.000206845 Step number 20 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.68D+00 RLast= 1.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00143 0.00219 0.00231 0.00255 0.00366 Eigenvalues --- 0.00444 0.01903 0.02736 0.03040 0.03142 Eigenvalues --- 0.03202 0.03430 0.03492 0.03614 0.04425 Eigenvalues --- 0.04573 0.04763 0.04786 0.04932 0.05113 Eigenvalues --- 0.05665 0.05981 0.06714 0.08276 0.08600 Eigenvalues --- 0.09446 0.12153 0.12594 0.12762 0.15119 Eigenvalues --- 0.15852 0.15957 0.16143 0.16338 0.16506 Eigenvalues --- 0.18618 0.19774 0.21616 0.22043 0.22332 Eigenvalues --- 0.23537 0.24980 0.26147 0.27602 0.27836 Eigenvalues --- 0.29040 0.30401 0.33280 0.34064 0.34285 Eigenvalues --- 0.34298 0.34316 0.34402 0.34477 0.34707 Eigenvalues --- 0.35765 0.39187 0.44096 0.45519 0.45953 Eigenvalues --- 0.52836 0.58013 0.61103 0.61350 0.68226 Eigenvalues --- 0.75092 0.79049 0.99487 1.052111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.316 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.00996619 RMS(Int)= 0.00013664 Iteration 2 RMS(Cart)= 0.00017026 RMS(Int)= 0.00006846 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006846 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27880 0.00039 0.00000 -0.00002 -0.00002 2.27878 R2 2.57018 -0.00027 0.00000 0.00016 0.00016 2.57034 R3 2.91177 0.00035 0.00000 0.00052 0.00052 2.91229 R4 1.83618 0.00027 0.00000 0.00039 0.00039 1.83657 R5 2.75682 -0.00067 0.00000 -0.00006 -0.00006 2.75676 R6 2.92608 -0.00022 0.00000 -0.00052 -0.00052 2.92556 R7 2.07902 -0.00008 0.00000 -0.00010 -0.00010 2.07892 R8 1.92582 -0.00012 0.00000 -0.00006 -0.00006 1.92577 R9 1.93067 -0.00036 0.00000 -0.00014 -0.00014 1.93053 R10 2.89458 -0.00013 0.00000 0.00007 0.00007 2.89465 R11 2.07700 -0.00001 0.00000 0.00011 0.00011 2.07712 R12 2.07625 0.00003 0.00000 0.00004 0.00004 2.07629 R13 2.89240 0.00000 0.00000 -0.00017 -0.00017 2.89223 R14 2.07610 -0.00003 0.00000 -0.00015 -0.00015 2.07595 R15 2.07063 0.00007 0.00000 0.00016 0.00016 2.07080 R16 2.74931 -0.00000 0.00000 0.00164 0.00164 2.75095 R17 2.08564 -0.00005 0.00000 0.00011 0.00011 2.08575 R18 2.07861 -0.00001 0.00000 -0.00047 -0.00047 2.07815 R19 2.61628 0.00044 0.00000 0.00279 0.00279 2.61907 R20 1.91264 -0.00046 0.00000 0.00087 0.00087 1.91352 R21 2.31691 -0.00071 0.00000 -0.00042 -0.00042 2.31649 R22 2.59859 0.00072 0.00000 0.00003 0.00003 2.59861 R23 1.90446 -0.00048 0.00000 0.00025 0.00025 1.90471 R24 1.90322 -0.00042 0.00000 0.00013 0.00013 1.90335 A1 2.09889 -0.00017 0.00000 -0.00001 -0.00001 2.09888 A2 2.14921 0.00059 0.00000 0.00074 0.00074 2.14995 A3 2.03445 -0.00042 0.00000 -0.00065 -0.00065 2.03380 A4 1.92084 0.00016 0.00000 0.00032 0.00032 1.92116 A5 1.95988 0.00045 0.00000 0.00037 0.00037 1.96025 A6 1.90701 -0.00043 0.00000 0.00106 0.00106 1.90806 A7 1.89437 -0.00002 0.00000 -0.00124 -0.00124 1.89313 A8 1.92573 -0.00005 0.00000 -0.00030 -0.00030 1.92544 A9 1.88666 -0.00020 0.00000 -0.00001 -0.00001 1.88665 A10 1.88852 0.00026 0.00000 0.00008 0.00008 1.88861 A11 1.90937 0.00002 0.00000 -0.00026 -0.00026 1.90911 A12 1.87494 0.00030 0.00000 0.00038 0.00038 1.87532 A13 1.83244 -0.00019 0.00000 -0.00062 -0.00062 1.83182 A14 1.96396 0.00031 0.00000 -0.00012 -0.00012 1.96384 A15 1.91324 -0.00007 0.00000 0.00054 0.00054 1.91378 A16 1.88473 -0.00020 0.00000 -0.00026 -0.00026 1.88448 A17 1.92033 -0.00004 0.00000 0.00014 0.00014 1.92047 A18 1.92151 0.00001 0.00000 0.00025 0.00025 1.92176 A19 1.85669 -0.00004 0.00000 -0.00058 -0.00058 1.85611 A20 1.96643 -0.00016 0.00000 0.00035 0.00035 1.96678 A21 1.91817 0.00008 0.00000 0.00041 0.00041 1.91859 A22 1.89281 0.00004 0.00000 -0.00047 -0.00047 1.89234 A23 1.89775 0.00002 0.00000 -0.00032 -0.00032 1.89743 A24 1.91792 0.00008 0.00000 0.00028 0.00028 1.91819 A25 1.86828 -0.00004 0.00000 -0.00028 -0.00028 1.86800 A26 1.92595 0.00000 0.00000 -0.00058 -0.00058 1.92537 A27 1.91046 -0.00002 0.00000 0.00068 0.00068 1.91115 A28 1.90338 -0.00003 0.00000 -0.00023 -0.00023 1.90315 A29 1.95293 0.00001 0.00000 0.00153 0.00153 1.95446 A30 1.90124 0.00002 0.00000 -0.00177 -0.00177 1.89948 A31 1.86844 0.00002 0.00000 0.00034 0.00034 1.86878 A32 2.19756 -0.00008 0.00000 -0.00566 -0.00597 2.19159 A33 2.04179 -0.00004 0.00000 -0.00702 -0.00735 2.03444 A34 1.94238 0.00010 0.00000 -0.00661 -0.00695 1.93543 A35 2.12682 0.00019 0.00000 -0.00067 -0.00067 2.12614 A36 2.02154 -0.00042 0.00000 0.00050 0.00049 2.02203 A37 2.13431 0.00023 0.00000 -0.00001 -0.00001 2.13430 A38 2.03001 0.00008 0.00000 -0.00177 -0.00205 2.02797 A39 2.17055 -0.00016 0.00000 -0.00192 -0.00219 2.16836 A40 2.07314 0.00003 0.00000 -0.00192 -0.00220 2.07094 D1 3.10893 0.00000 0.00000 0.00761 0.00761 3.11654 D2 -0.07003 0.00003 0.00000 0.00998 0.00998 -0.06004 D3 -0.32436 0.00004 0.00000 0.00873 0.00873 -0.31563 D4 1.81825 -0.00003 0.00000 0.00936 0.00936 1.82761 D5 -2.40908 0.00003 0.00000 0.00934 0.00934 -2.39974 D6 2.85578 0.00003 0.00000 0.00630 0.00630 2.86208 D7 -1.28479 -0.00003 0.00000 0.00693 0.00693 -1.27786 D8 0.77106 0.00002 0.00000 0.00691 0.00691 0.77796 D9 -1.25956 -0.00006 0.00000 0.00053 0.00053 -1.25903 D10 0.72052 -0.00011 0.00000 -0.00012 -0.00012 0.72040 D11 2.89161 0.00022 0.00000 -0.00087 -0.00087 2.89073 D12 -1.41150 0.00017 0.00000 -0.00152 -0.00152 -1.41302 D13 0.82966 0.00006 0.00000 -0.00079 -0.00079 0.82886 D14 2.80974 0.00001 0.00000 -0.00145 -0.00145 2.80829 D15 3.02699 -0.00014 0.00000 -0.00413 -0.00413 3.02286 D16 0.88403 -0.00026 0.00000 -0.00462 -0.00462 0.87941 D17 -1.13184 -0.00006 0.00000 -0.00407 -0.00407 -1.13591 D18 -1.09333 0.00010 0.00000 -0.00315 -0.00315 -1.09648 D19 3.04689 -0.00002 0.00000 -0.00363 -0.00363 3.04326 D20 1.03103 0.00017 0.00000 -0.00309 -0.00309 1.02794 D21 0.96748 -0.00002 0.00000 -0.00328 -0.00328 0.96420 D22 -1.17548 -0.00014 0.00000 -0.00376 -0.00376 -1.17925 D23 3.09183 0.00005 0.00000 -0.00322 -0.00322 3.08861 D24 3.06002 -0.00005 0.00000 -0.00303 -0.00303 3.05699 D25 -1.10391 -0.00008 0.00000 -0.00290 -0.00290 -1.10681 D26 0.93300 -0.00007 0.00000 -0.00328 -0.00328 0.92972 D27 -1.08419 0.00006 0.00000 -0.00232 -0.00232 -1.08651 D28 1.03506 0.00002 0.00000 -0.00219 -0.00219 1.03287 D29 3.07197 0.00004 0.00000 -0.00257 -0.00257 3.06941 D30 0.95670 -0.00001 0.00000 -0.00280 -0.00280 0.95390 D31 3.07595 -0.00004 0.00000 -0.00267 -0.00267 3.07328 D32 -1.17033 -0.00003 0.00000 -0.00304 -0.00304 -1.17337 D33 3.11089 -0.00000 0.00000 -0.00261 -0.00261 3.10828 D34 -1.01568 0.00000 0.00000 -0.00060 -0.00060 -1.01629 D35 1.02314 -0.00000 0.00000 0.00006 0.00006 1.02320 D36 0.98007 -0.00001 0.00000 -0.00314 -0.00314 0.97693 D37 3.13668 -0.00000 0.00000 -0.00114 -0.00114 3.13554 D38 -1.10768 -0.00001 0.00000 -0.00048 -0.00048 -1.10816 D39 -1.05954 -0.00001 0.00000 -0.00278 -0.00278 -1.06231 D40 1.09708 -0.00000 0.00000 -0.00077 -0.00077 1.09630 D41 3.13590 -0.00001 0.00000 -0.00011 -0.00011 3.13579 D42 3.13471 0.00004 0.00000 -0.00424 -0.00421 3.13050 D43 0.50497 0.00005 0.00000 0.04311 0.04308 0.54805 D44 1.00293 0.00005 0.00000 -0.00576 -0.00573 0.99719 D45 -1.62681 0.00006 0.00000 0.04159 0.04156 -1.58526 D46 -1.05943 0.00001 0.00000 -0.00597 -0.00594 -1.06537 D47 2.59402 0.00002 0.00000 0.04138 0.04135 2.63536 D48 -2.88209 -0.00000 0.00000 0.02745 0.02742 -2.85467 D49 0.29348 0.00003 0.00000 0.03321 0.03318 0.32666 D50 -0.22802 -0.00004 0.00000 -0.01777 -0.01774 -0.24576 D51 2.94756 0.00000 0.00000 -0.01201 -0.01199 2.93557 D52 -3.11983 0.00012 0.00000 0.01421 0.01418 -3.10565 D53 -0.12806 -0.00026 0.00000 -0.03001 -0.02998 -0.15805 D54 0.05590 0.00016 0.00000 0.02000 0.01998 0.07588 D55 3.04767 -0.00022 0.00000 -0.02421 -0.02418 3.02349 Item Value Threshold Converged? Maximum Force 0.000724 0.002500 YES RMS Force 0.000207 0.001667 YES Maximum Displacement 0.044048 0.010000 NO RMS Displacement 0.009985 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205881 0.000000 3 O 1.360165 2.226456 0.000000 4 C 1.541117 2.421454 2.469321 0.000000 5 N 2.492062 2.800066 3.709868 1.458814 0.000000 6 C 2.520079 3.356252 3.109497 1.548140 2.468478 7 C 3.898545 4.742505 4.462144 2.561171 3.013701 8 C 5.068532 5.846340 5.505106 3.928739 4.382377 9 N 6.309710 7.115586 6.757490 5.011901 5.274355 10 C 7.574310 8.350405 7.969186 6.341651 6.601341 11 O 8.583087 9.348274 9.032709 7.263519 7.376938 12 N 7.808585 8.563647 8.072783 6.770580 7.209595 13 H 1.924066 3.019187 0.971870 2.428159 3.822675 14 H 2.158571 3.187564 2.645035 1.100117 2.082170 15 H 2.791187 2.998040 3.943047 2.038007 1.019072 16 H 2.533310 2.413834 3.877328 2.016305 1.021592 17 H 2.675967 3.641620 2.759344 2.179317 3.411615 18 H 2.769984 3.251826 3.536082 2.157232 2.686375 19 H 4.192526 5.192416 4.543919 2.834697 3.444654 20 H 4.188192 4.862427 5.004262 2.730139 2.608340 21 H 5.194243 5.778611 5.766388 4.194568 4.478353 22 H 5.169459 6.032208 5.341238 4.238125 4.991687 23 H 6.440633 7.210753 7.015552 5.019163 5.045561 24 H 8.791260 9.523494 9.041537 7.771239 8.182673 25 H 7.190223 7.923166 7.390765 6.297160 6.858168 6 7 8 9 10 6 C 0.000000 7 C 1.531784 0.000000 8 C 2.548990 1.530504 0.000000 9 N 3.823273 2.451269 1.455737 0.000000 10 C 5.058605 3.790717 2.527297 1.385952 0.000000 11 O 6.090607 4.713697 3.625173 2.283642 1.225831 12 N 5.326675 4.346237 2.860117 2.339666 1.375127 13 H 2.888389 4.037398 5.072143 6.234068 7.440992 14 H 2.161344 2.748035 4.203971 5.098308 6.459422 15 H 3.344587 3.839916 5.283536 6.078419 7.430487 16 H 2.813441 3.583834 4.762870 5.766093 7.020602 17 H 1.099163 2.169824 2.818853 4.139497 5.263004 18 H 1.098724 2.170436 2.760819 4.121724 5.224886 19 H 2.167994 1.098548 2.151322 2.657276 3.995179 20 H 2.146656 1.095820 2.164542 2.712748 4.040931 21 H 2.780355 2.165289 1.103733 2.130792 2.867438 22 H 2.774747 2.156406 1.099707 2.088549 2.840102 23 H 4.068760 2.571902 2.112570 1.012589 1.986737 24 H 6.318311 5.345665 3.857403 3.241288 2.032365 25 H 4.786784 4.057070 2.550415 2.584731 2.112809 11 12 13 14 15 11 O 0.000000 12 N 2.279131 0.000000 13 H 8.485084 7.573749 0.000000 14 H 7.317401 6.981146 2.280642 0.000000 15 H 8.141857 8.111085 4.086629 2.287669 0.000000 16 H 7.833058 7.523117 4.206390 2.899690 1.618487 17 H 6.378045 5.315792 2.383437 2.540197 4.183321 18 H 6.277652 5.367601 3.570894 3.056581 3.662651 19 H 4.821685 4.645653 3.926241 2.573656 4.066429 20 H 4.772547 4.814893 4.695765 2.984620 3.398201 21 H 3.938741 2.983169 5.502735 4.716813 5.457859 22 H 4.032048 2.743716 4.831983 4.441955 5.875478 23 H 2.407591 3.197691 6.509902 5.044337 5.760042 24 H 2.479414 1.007927 8.545264 7.988603 9.088738 25 H 3.197391 1.007209 6.937568 6.585006 7.795131 16 17 18 19 20 16 H 0.000000 17 H 3.733551 0.000000 18 H 2.631211 1.759309 0.000000 19 H 4.213365 2.500222 3.077929 0.000000 20 H 3.184751 3.061427 2.530584 1.764282 0.000000 21 H 4.627110 3.161017 2.536506 3.065772 2.515276 22 H 5.367864 2.595131 3.066067 2.494658 3.066389 23 H 5.601534 4.581089 4.410310 2.696972 2.448801 24 H 8.468545 6.288414 6.309390 5.633068 5.768806 25 H 7.104057 4.657273 4.757413 4.453857 4.670457 21 22 23 24 25 21 H 0.000000 22 H 1.772086 0.000000 23 H 2.699083 2.945540 0.000000 24 H 3.886069 3.721664 3.997953 0.000000 25 H 2.560857 2.182897 3.554422 1.733222 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.572450 -0.348917 0.023743 2 8 0 -4.301690 -0.062121 0.940316 3 8 0 -3.806124 -1.467601 -0.713814 4 6 0 -2.323626 0.473309 -0.349652 5 7 0 -2.353771 1.815954 0.220027 6 6 0 -1.055061 -0.280793 0.118119 7 6 0 0.236129 0.389047 -0.361992 8 6 0 1.492757 -0.283769 0.195364 9 7 0 2.687028 0.363692 -0.327782 10 6 0 3.992931 0.016117 -0.020094 11 8 0 4.933223 0.768172 -0.250158 12 7 0 4.169804 -1.239537 0.511903 13 1 0 -3.146237 -1.543265 -1.423290 14 1 0 -2.283187 0.567659 -1.444969 15 1 0 -3.048152 2.376594 -0.271934 16 1 0 -2.708119 1.735692 1.174828 17 1 0 -1.092789 -1.321415 -0.233792 18 1 0 -1.072218 -0.324749 1.215829 19 1 0 0.282738 0.368853 -1.459365 20 1 0 0.212336 1.442490 -0.061138 21 1 0 1.462237 -0.265052 1.298516 22 1 0 1.499298 -1.340337 -0.109560 23 1 0 2.614512 1.353570 -0.528333 24 1 0 5.113231 -1.485611 0.767463 25 1 0 3.417577 -1.842751 0.803034 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6404081 0.2634132 0.2502582 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.2117915798 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.409755363 A.U. after 11 cycles Convg = 0.2944D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000775097 RMS 0.000195785 Step number 21 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 1.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00210 0.00232 0.00249 0.00359 Eigenvalues --- 0.00397 0.01923 0.02732 0.03045 0.03142 Eigenvalues --- 0.03205 0.03457 0.03573 0.04130 0.04438 Eigenvalues --- 0.04588 0.04751 0.04788 0.04941 0.05106 Eigenvalues --- 0.05667 0.05982 0.06695 0.08284 0.08557 Eigenvalues --- 0.09458 0.12154 0.12604 0.12757 0.14967 Eigenvalues --- 0.15855 0.15970 0.16157 0.16313 0.16445 Eigenvalues --- 0.17921 0.19691 0.21657 0.22047 0.22405 Eigenvalues --- 0.23422 0.24973 0.26057 0.27424 0.27835 Eigenvalues --- 0.28483 0.29394 0.31634 0.34065 0.34273 Eigenvalues --- 0.34296 0.34315 0.34399 0.34471 0.34573 Eigenvalues --- 0.35397 0.37942 0.44089 0.44640 0.45811 Eigenvalues --- 0.52567 0.58132 0.61110 0.61350 0.67659 Eigenvalues --- 0.71340 0.76133 0.96372 1.020501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.454 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.00704485 RMS(Int)= 0.00005029 Iteration 2 RMS(Cart)= 0.00005317 RMS(Int)= 0.00003447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003447 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27878 0.00033 0.00000 0.00008 0.00008 2.27886 R2 2.57034 -0.00031 0.00000 0.00003 0.00003 2.57037 R3 2.91229 0.00025 0.00000 0.00103 0.00103 2.91331 R4 1.83657 0.00008 0.00000 0.00052 0.00052 1.83709 R5 2.75676 -0.00067 0.00000 -0.00111 -0.00111 2.75565 R6 2.92556 -0.00007 0.00000 -0.00065 -0.00065 2.92492 R7 2.07892 -0.00005 0.00000 -0.00014 -0.00014 2.07878 R8 1.92577 -0.00009 0.00000 -0.00008 -0.00008 1.92569 R9 1.93053 -0.00030 0.00000 -0.00042 -0.00042 1.93011 R10 2.89465 -0.00015 0.00000 -0.00019 -0.00019 2.89446 R11 2.07712 -0.00002 0.00000 0.00004 0.00004 2.07716 R12 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R13 2.89223 0.00003 0.00000 -0.00011 -0.00011 2.89213 R14 2.07595 -0.00002 0.00000 -0.00012 -0.00012 2.07583 R15 2.07080 0.00006 0.00000 0.00021 0.00021 2.07101 R16 2.75095 -0.00004 0.00000 0.00105 0.00105 2.75200 R17 2.08575 -0.00005 0.00000 -0.00002 -0.00002 2.08573 R18 2.07815 -0.00001 0.00000 -0.00030 -0.00030 2.07785 R19 2.61907 0.00034 0.00000 0.00222 0.00222 2.62129 R20 1.91352 -0.00050 0.00000 0.00022 0.00022 1.91374 R21 2.31649 -0.00066 0.00000 -0.00077 -0.00077 2.31571 R22 2.59861 0.00078 0.00000 0.00097 0.00097 2.59958 R23 1.90471 -0.00048 0.00000 -0.00010 -0.00010 1.90461 R24 1.90335 -0.00041 0.00000 -0.00017 -0.00017 1.90318 A1 2.09888 -0.00019 0.00000 -0.00024 -0.00024 2.09864 A2 2.14995 0.00050 0.00000 0.00137 0.00137 2.15131 A3 2.03380 -0.00031 0.00000 -0.00107 -0.00107 2.03273 A4 1.92116 0.00011 0.00000 0.00058 0.00058 1.92174 A5 1.96025 0.00038 0.00000 0.00154 0.00154 1.96179 A6 1.90806 -0.00041 0.00000 0.00021 0.00021 1.90828 A7 1.89313 -0.00000 0.00000 -0.00128 -0.00128 1.89185 A8 1.92544 -0.00002 0.00000 -0.00063 -0.00063 1.92480 A9 1.88665 -0.00020 0.00000 -0.00102 -0.00102 1.88563 A10 1.88861 0.00024 0.00000 0.00115 0.00115 1.88976 A11 1.90911 0.00004 0.00000 -0.00011 -0.00011 1.90900 A12 1.87532 0.00025 0.00000 0.00135 0.00135 1.87666 A13 1.83182 -0.00016 0.00000 -0.00110 -0.00110 1.83072 A14 1.96384 0.00034 0.00000 0.00098 0.00098 1.96481 A15 1.91378 -0.00006 0.00000 0.00079 0.00079 1.91456 A16 1.88448 -0.00019 0.00000 -0.00098 -0.00098 1.88349 A17 1.92047 -0.00007 0.00000 0.00045 0.00045 1.92091 A18 1.92176 -0.00001 0.00000 0.00009 0.00009 1.92185 A19 1.85611 -0.00002 0.00000 -0.00148 -0.00148 1.85463 A20 1.96678 -0.00016 0.00000 -0.00001 -0.00001 1.96677 A21 1.91859 0.00007 0.00000 0.00033 0.00033 1.91891 A22 1.89234 0.00004 0.00000 -0.00010 -0.00010 1.89224 A23 1.89743 0.00002 0.00000 -0.00027 -0.00027 1.89716 A24 1.91819 0.00006 0.00000 0.00025 0.00025 1.91844 A25 1.86800 -0.00003 0.00000 -0.00020 -0.00020 1.86779 A26 1.92537 0.00004 0.00000 -0.00024 -0.00024 1.92514 A27 1.91115 -0.00004 0.00000 0.00017 0.00017 1.91132 A28 1.90315 -0.00006 0.00000 -0.00041 -0.00041 1.90274 A29 1.95446 -0.00000 0.00000 0.00083 0.00083 1.95529 A30 1.89948 0.00003 0.00000 -0.00072 -0.00072 1.89875 A31 1.86878 0.00003 0.00000 0.00034 0.00034 1.86912 A32 2.19159 0.00000 0.00000 -0.00293 -0.00299 2.18860 A33 2.03444 -0.00002 0.00000 -0.00376 -0.00383 2.03062 A34 1.93543 0.00008 0.00000 -0.00310 -0.00317 1.93226 A35 2.12614 0.00017 0.00000 -0.00007 -0.00007 2.12607 A36 2.02203 -0.00036 0.00000 -0.00040 -0.00040 2.02163 A37 2.13430 0.00019 0.00000 0.00036 0.00036 2.13466 A38 2.02797 0.00009 0.00000 -0.00165 -0.00185 2.02612 A39 2.16836 -0.00020 0.00000 -0.00262 -0.00282 2.16554 A40 2.07094 0.00003 0.00000 -0.00196 -0.00217 2.06877 D1 3.11654 -0.00008 0.00000 0.00568 0.00568 3.12223 D2 -0.06004 -0.00008 0.00000 0.00753 0.00753 -0.05252 D3 -0.31563 0.00000 0.00000 0.00793 0.00793 -0.30769 D4 1.82761 -0.00005 0.00000 0.00833 0.00833 1.83594 D5 -2.39974 0.00001 0.00000 0.00910 0.00910 -2.39065 D6 2.86208 0.00001 0.00000 0.00607 0.00607 2.86815 D7 -1.27786 -0.00004 0.00000 0.00646 0.00646 -1.27140 D8 0.77796 0.00003 0.00000 0.00723 0.00723 0.78520 D9 -1.25903 -0.00006 0.00000 0.01042 0.01042 -1.24862 D10 0.72040 -0.00009 0.00000 0.00977 0.00977 0.73017 D11 2.89073 0.00021 0.00000 0.00953 0.00953 2.90026 D12 -1.41302 0.00018 0.00000 0.00888 0.00888 -1.40414 D13 0.82886 0.00004 0.00000 0.00910 0.00910 0.83796 D14 2.80829 0.00001 0.00000 0.00845 0.00845 2.81674 D15 3.02286 -0.00012 0.00000 -0.00618 -0.00618 3.01668 D16 0.87941 -0.00021 0.00000 -0.00800 -0.00800 0.87141 D17 -1.13591 -0.00005 0.00000 -0.00612 -0.00612 -1.14203 D18 -1.09648 0.00007 0.00000 -0.00451 -0.00451 -1.10099 D19 3.04326 -0.00002 0.00000 -0.00634 -0.00634 3.03693 D20 1.02794 0.00014 0.00000 -0.00446 -0.00446 1.02348 D21 0.96420 -0.00003 0.00000 -0.00543 -0.00543 0.95877 D22 -1.17925 -0.00012 0.00000 -0.00725 -0.00725 -1.18649 D23 3.08861 0.00004 0.00000 -0.00537 -0.00537 3.08324 D24 3.05699 -0.00005 0.00000 -0.00537 -0.00537 3.05163 D25 -1.10681 -0.00008 0.00000 -0.00549 -0.00549 -1.11230 D26 0.92972 -0.00005 0.00000 -0.00561 -0.00561 0.92411 D27 -1.08651 0.00006 0.00000 -0.00335 -0.00335 -1.08985 D28 1.03287 0.00003 0.00000 -0.00347 -0.00347 1.02941 D29 3.06941 0.00005 0.00000 -0.00359 -0.00359 3.06582 D30 0.95390 -0.00002 0.00000 -0.00483 -0.00483 0.94907 D31 3.07328 -0.00005 0.00000 -0.00495 -0.00495 3.06833 D32 -1.17337 -0.00003 0.00000 -0.00507 -0.00507 -1.17845 D33 3.10828 0.00001 0.00000 -0.00272 -0.00272 3.10556 D34 -1.01629 0.00000 0.00000 -0.00171 -0.00171 -1.01800 D35 1.02320 -0.00002 0.00000 -0.00144 -0.00144 1.02176 D36 0.97693 0.00000 0.00000 -0.00294 -0.00294 0.97399 D37 3.13554 0.00000 0.00000 -0.00193 -0.00193 3.13362 D38 -1.10816 -0.00002 0.00000 -0.00166 -0.00166 -1.10981 D39 -1.06231 -0.00000 0.00000 -0.00267 -0.00267 -1.06499 D40 1.09630 -0.00000 0.00000 -0.00167 -0.00167 1.09464 D41 3.13579 -0.00002 0.00000 -0.00139 -0.00139 3.13439 D42 3.13050 0.00010 0.00000 0.00108 0.00109 3.13159 D43 0.54805 -0.00006 0.00000 0.02274 0.02273 0.57079 D44 0.99719 0.00012 0.00000 0.00045 0.00046 0.99765 D45 -1.58526 -0.00003 0.00000 0.02211 0.02210 -1.56315 D46 -1.06537 0.00007 0.00000 -0.00001 -0.00000 -1.06537 D47 2.63536 -0.00008 0.00000 0.02165 0.02164 2.65701 D48 -2.85467 -0.00008 0.00000 0.01287 0.01286 -2.84181 D49 0.32666 -0.00008 0.00000 0.01587 0.01587 0.34252 D50 -0.24576 0.00003 0.00000 -0.00795 -0.00795 -0.25370 D51 2.93557 0.00004 0.00000 -0.00495 -0.00494 2.93063 D52 -3.10565 0.00017 0.00000 0.01265 0.01263 -3.09302 D53 -0.15805 -0.00032 0.00000 -0.02505 -0.02503 -0.18307 D54 0.07588 0.00018 0.00000 0.01568 0.01566 0.09154 D55 3.02349 -0.00032 0.00000 -0.02202 -0.02200 3.00149 Item Value Threshold Converged? Maximum Force 0.000775 0.002500 YES RMS Force 0.000196 0.001667 YES Maximum Displacement 0.026858 0.010000 NO RMS Displacement 0.007052 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205923 0.000000 3 O 1.360179 2.226352 0.000000 4 C 1.541659 2.422862 2.468990 0.000000 5 N 2.493323 2.802520 3.710902 1.458226 0.000000 6 C 2.520430 3.360933 3.105496 1.547799 2.467174 7 C 3.898965 4.748152 4.456468 2.561637 3.015989 8 C 5.068717 5.851687 5.499911 3.928601 4.381119 9 N 6.310231 7.122172 6.750995 5.012519 5.276502 10 C 7.574359 8.356517 7.962072 6.342239 6.603059 11 O 8.583507 9.354011 9.026850 7.264486 7.378577 12 N 7.806591 8.568946 8.061894 6.769583 7.210645 13 H 1.924662 3.019702 0.972146 2.427579 3.824024 14 H 2.158039 3.185720 2.645633 1.100042 2.080857 15 H 2.787614 2.989921 3.942748 2.037382 1.019030 16 H 2.539611 2.424835 3.882636 2.016576 1.021368 17 H 2.673496 3.642009 2.751989 2.179611 3.410576 18 H 2.772501 3.260298 3.535092 2.156251 2.682169 19 H 4.192994 5.197085 4.536826 2.838228 3.452726 20 H 4.188966 4.869695 4.999324 2.728435 2.609609 21 H 5.195619 5.785698 5.764109 4.193179 4.472755 22 H 5.168108 6.034596 5.334675 4.238375 4.990343 23 H 6.443595 7.217966 7.013662 5.022229 5.048660 24 H 8.787239 9.525443 9.030255 7.768424 8.180097 25 H 7.185845 7.924723 7.379490 6.293646 6.854280 6 7 8 9 10 6 C 0.000000 7 C 1.531681 0.000000 8 C 2.548853 1.530447 0.000000 9 N 3.823463 2.451470 1.456294 0.000000 10 C 5.058291 3.791204 2.526885 1.387125 0.000000 11 O 6.090096 4.714475 3.623661 2.284290 1.225422 12 N 5.325328 4.345519 2.860534 2.340799 1.375639 13 H 2.878108 4.025063 5.059386 6.219809 7.425907 14 H 2.161854 2.747375 4.205105 5.098405 6.460622 15 H 3.344350 3.845808 5.286047 6.085490 7.437435 16 H 2.808561 3.581303 4.754545 5.761874 7.014762 17 H 1.099185 2.170076 2.820647 4.140331 5.263120 18 H 1.098799 2.170466 2.758716 4.121491 5.223207 19 H 2.168093 1.098484 2.151024 2.655725 3.994573 20 H 2.146576 1.095931 2.164755 2.714257 4.043469 21 H 2.781156 2.165360 1.103723 2.131855 2.867011 22 H 2.773548 2.155936 1.099548 2.088389 2.838152 23 H 4.070054 2.574748 2.110773 1.012708 1.985763 24 H 6.314850 5.343656 3.855366 3.241601 2.031652 25 H 4.783121 4.054207 2.548801 2.584572 2.111677 11 12 13 14 15 11 O 0.000000 12 N 2.279461 0.000000 13 H 8.472430 7.553063 0.000000 14 H 7.319713 6.980180 2.284965 0.000000 15 H 8.149901 8.115941 4.091547 2.288996 0.000000 16 H 7.826319 7.517332 4.209626 2.900097 1.617590 17 H 6.378893 5.312806 2.369139 2.544342 4.183510 18 H 6.274259 5.367066 3.562696 3.056311 3.657890 19 H 4.824054 4.640198 3.913427 2.576926 4.080347 20 H 4.774022 4.818743 4.684624 2.978181 3.402242 21 H 3.933608 2.990113 5.492464 4.716381 5.454339 22 H 4.031208 2.737540 4.818260 4.446227 5.878339 23 H 2.406284 3.197123 6.502727 5.048689 5.769846 24 H 2.478813 1.007877 8.525416 7.987765 9.090591 25 H 3.195767 1.007121 6.917284 6.583476 7.794588 16 17 18 19 20 16 H 0.000000 17 H 3.728435 0.000000 18 H 2.621996 1.758413 0.000000 19 H 4.216687 2.499507 3.077955 0.000000 20 H 3.183240 3.061548 2.532567 1.764186 0.000000 21 H 4.613927 3.164833 2.535366 3.065608 2.515005 22 H 5.358565 2.596085 3.061247 2.494555 3.066213 23 H 5.596680 4.584794 4.407667 2.705365 2.449308 24 H 8.457419 6.284902 6.304278 5.629244 5.769836 25 H 7.092334 4.653544 4.752847 4.448107 4.670696 21 22 23 24 25 21 H 0.000000 22 H 1.772174 0.000000 23 H 2.690225 2.947223 0.000000 24 H 3.885896 3.716297 3.995405 0.000000 25 H 2.564429 2.176205 3.551379 1.731988 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.572398 -0.350245 0.023537 2 8 0 -4.308504 -0.060992 0.933885 3 8 0 -3.798218 -1.473384 -0.709710 4 6 0 -2.324060 0.474100 -0.349049 5 7 0 -2.355008 1.816903 0.218705 6 6 0 -1.054856 -0.277559 0.119793 7 6 0 0.236088 0.388424 -0.365982 8 6 0 1.492772 -0.277945 0.198789 9 7 0 2.687209 0.363286 -0.333127 10 6 0 3.993010 0.015253 -0.020281 11 8 0 4.933766 0.767433 -0.245804 12 7 0 4.167854 -1.242838 0.507942 13 1 0 -3.130562 -1.554068 -1.411702 14 1 0 -2.284406 0.568200 -1.444341 15 1 0 -3.056261 2.373629 -0.267836 16 1 0 -2.700785 1.737950 1.176513 17 1 0 -1.093636 -1.320689 -0.224568 18 1 0 -1.070560 -0.315224 1.217834 19 1 0 0.283827 0.357535 -1.462994 20 1 0 0.211122 1.444906 -0.075661 21 1 0 1.462499 -0.246925 1.301661 22 1 0 1.499142 -1.337595 -0.094655 23 1 0 2.617146 1.355137 -0.525221 24 1 0 5.108790 -1.483689 0.777100 25 1 0 3.413619 -1.837241 0.811434 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6394365 0.2634774 0.2502393 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.1939029121 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.409775380 A.U. after 10 cycles Convg = 0.7120D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000573801 RMS 0.000139312 Step number 22 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 7.15D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00118 0.00204 0.00232 0.00241 0.00336 Eigenvalues --- 0.00374 0.01927 0.02701 0.03045 0.03162 Eigenvalues --- 0.03201 0.03287 0.03458 0.04067 0.04498 Eigenvalues --- 0.04588 0.04770 0.04797 0.04982 0.05038 Eigenvalues --- 0.05670 0.05982 0.06691 0.08281 0.08635 Eigenvalues --- 0.09431 0.12165 0.12583 0.12759 0.14917 Eigenvalues --- 0.15859 0.15901 0.16115 0.16264 0.16370 Eigenvalues --- 0.17497 0.19653 0.21610 0.22046 0.22434 Eigenvalues --- 0.22966 0.24975 0.25959 0.27682 0.27827 Eigenvalues --- 0.27968 0.30333 0.31404 0.34067 0.34283 Eigenvalues --- 0.34297 0.34317 0.34393 0.34503 0.34557 Eigenvalues --- 0.35507 0.37220 0.44086 0.44546 0.46486 Eigenvalues --- 0.52531 0.58318 0.61135 0.61352 0.66891 Eigenvalues --- 0.69266 0.76115 0.95798 1.014601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.455 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.01549471 RMS(Int)= 0.00030725 Iteration 2 RMS(Cart)= 0.00024743 RMS(Int)= 0.00020765 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020765 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27886 0.00014 0.00000 0.00021 0.00021 2.27908 R2 2.57037 -0.00025 0.00000 -0.00010 -0.00010 2.57026 R3 2.91331 0.00001 0.00000 0.00190 0.00190 2.91521 R4 1.83709 -0.00019 0.00000 0.00080 0.00080 1.83789 R5 2.75565 -0.00043 0.00000 -0.00281 -0.00281 2.75284 R6 2.92492 0.00008 0.00000 -0.00122 -0.00122 2.92370 R7 2.07878 0.00001 0.00000 -0.00024 -0.00024 2.07854 R8 1.92569 -0.00003 0.00000 -0.00014 -0.00014 1.92555 R9 1.93011 -0.00012 0.00000 -0.00090 -0.00090 1.92921 R10 2.89446 -0.00011 0.00000 -0.00060 -0.00060 2.89386 R11 2.07716 -0.00003 0.00000 0.00001 0.00001 2.07717 R12 2.07643 0.00004 0.00000 0.00037 0.00037 2.07680 R13 2.89213 0.00007 0.00000 -0.00000 -0.00000 2.89212 R14 2.07583 -0.00001 0.00000 -0.00025 -0.00025 2.07558 R15 2.07101 0.00002 0.00000 0.00046 0.00046 2.07147 R16 2.75200 -0.00016 0.00000 0.00161 0.00161 2.75361 R17 2.08573 -0.00002 0.00000 -0.00001 -0.00001 2.08572 R18 2.07785 -0.00001 0.00000 -0.00063 -0.00063 2.07721 R19 2.62129 -0.00002 0.00000 0.00409 0.00409 2.62538 R20 1.91374 -0.00043 0.00000 -0.00006 -0.00006 1.91368 R21 2.31571 -0.00036 0.00000 -0.00173 -0.00173 2.31398 R22 2.59958 0.00057 0.00000 0.00259 0.00259 2.60217 R23 1.90461 -0.00033 0.00000 -0.00045 -0.00045 1.90417 R24 1.90318 -0.00026 0.00000 -0.00050 -0.00050 1.90268 A1 2.09864 -0.00011 0.00000 -0.00050 -0.00051 2.09813 A2 2.15131 0.00022 0.00000 0.00283 0.00282 2.15414 A3 2.03273 -0.00011 0.00000 -0.00222 -0.00223 2.03050 A4 1.92174 0.00004 0.00000 0.00137 0.00137 1.92311 A5 1.96179 0.00017 0.00000 0.00350 0.00350 1.96529 A6 1.90828 -0.00025 0.00000 -0.00058 -0.00058 1.90769 A7 1.89185 0.00002 0.00000 -0.00223 -0.00223 1.88962 A8 1.92480 0.00004 0.00000 -0.00135 -0.00135 1.92346 A9 1.88563 -0.00011 0.00000 -0.00225 -0.00225 1.88338 A10 1.88976 0.00014 0.00000 0.00289 0.00289 1.89265 A11 1.90900 0.00006 0.00000 0.00013 0.00013 1.90914 A12 1.87666 0.00013 0.00000 0.00317 0.00317 1.87983 A13 1.83072 -0.00009 0.00000 -0.00236 -0.00236 1.82836 A14 1.96481 0.00024 0.00000 0.00258 0.00258 1.96739 A15 1.91456 -0.00003 0.00000 0.00161 0.00160 1.91616 A16 1.88349 -0.00012 0.00000 -0.00250 -0.00250 1.88099 A17 1.92091 -0.00009 0.00000 0.00094 0.00093 1.92184 A18 1.92185 -0.00002 0.00000 0.00025 0.00025 1.92210 A19 1.85463 0.00000 0.00000 -0.00326 -0.00326 1.85137 A20 1.96677 -0.00013 0.00000 -0.00052 -0.00052 1.96626 A21 1.91891 0.00006 0.00000 0.00082 0.00082 1.91973 A22 1.89224 0.00004 0.00000 0.00003 0.00003 1.89227 A23 1.89716 0.00002 0.00000 -0.00060 -0.00060 1.89656 A24 1.91844 0.00004 0.00000 0.00049 0.00049 1.91893 A25 1.86779 -0.00002 0.00000 -0.00020 -0.00020 1.86759 A26 1.92514 0.00007 0.00000 -0.00021 -0.00021 1.92492 A27 1.91132 -0.00006 0.00000 -0.00011 -0.00011 1.91121 A28 1.90274 -0.00004 0.00000 -0.00079 -0.00079 1.90195 A29 1.95529 -0.00001 0.00000 0.00156 0.00156 1.95686 A30 1.89875 0.00000 0.00000 -0.00138 -0.00138 1.89738 A31 1.86912 0.00003 0.00000 0.00089 0.00089 1.87001 A32 2.18860 0.00009 0.00000 -0.00469 -0.00485 2.18375 A33 2.03062 -0.00000 0.00000 -0.00633 -0.00650 2.02412 A34 1.93226 0.00003 0.00000 -0.00489 -0.00508 1.92718 A35 2.12607 0.00009 0.00000 0.00001 -0.00000 2.12607 A36 2.02163 -0.00019 0.00000 -0.00130 -0.00131 2.02031 A37 2.13466 0.00011 0.00000 0.00097 0.00096 2.13562 A38 2.02612 0.00005 0.00000 -0.00501 -0.00627 2.01985 A39 2.16554 -0.00020 0.00000 -0.00796 -0.00921 2.15633 A40 2.06877 0.00003 0.00000 -0.00565 -0.00697 2.06180 D1 3.12223 -0.00016 0.00000 0.00813 0.00813 3.13036 D2 -0.05252 -0.00016 0.00000 0.01137 0.01137 -0.04115 D3 -0.30769 -0.00003 0.00000 0.01299 0.01299 -0.29470 D4 1.83594 -0.00004 0.00000 0.01325 0.01325 1.84919 D5 -2.39065 -0.00001 0.00000 0.01511 0.01512 -2.37553 D6 2.86815 -0.00002 0.00000 0.00972 0.00972 2.87786 D7 -1.27140 -0.00003 0.00000 0.00997 0.00997 -1.26144 D8 0.78520 0.00000 0.00000 0.01184 0.01184 0.79703 D9 -1.24862 -0.00004 0.00000 0.02402 0.02402 -1.22459 D10 0.73017 -0.00005 0.00000 0.02297 0.02297 0.75314 D11 2.90026 0.00013 0.00000 0.02330 0.02330 2.92356 D12 -1.40414 0.00013 0.00000 0.02225 0.02225 -1.38189 D13 0.83796 0.00001 0.00000 0.02190 0.02190 0.85986 D14 2.81674 0.00001 0.00000 0.02085 0.02085 2.83760 D15 3.01668 -0.00006 0.00000 -0.01356 -0.01355 3.00313 D16 0.87141 -0.00009 0.00000 -0.01772 -0.01772 0.85369 D17 -1.14203 -0.00001 0.00000 -0.01332 -0.01332 -1.15536 D18 -1.10099 0.00001 0.00000 -0.01045 -0.01044 -1.11144 D19 3.03693 -0.00002 0.00000 -0.01461 -0.01462 3.02231 D20 1.02348 0.00006 0.00000 -0.01022 -0.01022 1.01327 D21 0.95877 -0.00002 0.00000 -0.01221 -0.01221 0.94656 D22 -1.18649 -0.00005 0.00000 -0.01638 -0.01638 -1.20288 D23 3.08324 0.00003 0.00000 -0.01198 -0.01198 3.07126 D24 3.05163 -0.00003 0.00000 -0.01266 -0.01266 3.03897 D25 -1.11230 -0.00005 0.00000 -0.01320 -0.01320 -1.12550 D26 0.92411 -0.00002 0.00000 -0.01297 -0.01297 0.91114 D27 -1.08985 0.00004 0.00000 -0.00809 -0.00809 -1.09794 D28 1.02941 0.00001 0.00000 -0.00863 -0.00863 1.02077 D29 3.06582 0.00005 0.00000 -0.00840 -0.00840 3.05742 D30 0.94907 -0.00002 0.00000 -0.01137 -0.01137 0.93770 D31 3.06833 -0.00005 0.00000 -0.01191 -0.01191 3.05642 D32 -1.17845 -0.00001 0.00000 -0.01168 -0.01168 -1.19013 D33 3.10556 0.00001 0.00000 -0.00587 -0.00587 3.09970 D34 -1.01800 0.00000 0.00000 -0.00411 -0.00411 -1.02211 D35 1.02176 -0.00001 0.00000 -0.00356 -0.00356 1.01820 D36 0.97399 0.00001 0.00000 -0.00614 -0.00614 0.96785 D37 3.13362 0.00000 0.00000 -0.00439 -0.00439 3.12923 D38 -1.10981 -0.00001 0.00000 -0.00383 -0.00383 -1.11364 D39 -1.06499 0.00000 0.00000 -0.00583 -0.00583 -1.07081 D40 1.09464 -0.00001 0.00000 -0.00407 -0.00407 1.09056 D41 3.13439 -0.00002 0.00000 -0.00352 -0.00352 3.13087 D42 3.13159 0.00011 0.00000 0.00685 0.00687 3.13846 D43 0.57079 -0.00012 0.00000 0.04055 0.04053 0.61131 D44 0.99765 0.00015 0.00000 0.00606 0.00608 1.00373 D45 -1.56315 -0.00009 0.00000 0.03976 0.03974 -1.52342 D46 -1.06537 0.00011 0.00000 0.00490 0.00492 -1.06045 D47 2.65701 -0.00012 0.00000 0.03860 0.03858 2.69558 D48 -2.84181 -0.00017 0.00000 0.01800 0.01799 -2.82382 D49 0.34252 -0.00013 0.00000 0.02649 0.02648 0.36900 D50 -0.25370 0.00004 0.00000 -0.01452 -0.01451 -0.26821 D51 2.93063 0.00008 0.00000 -0.00603 -0.00602 2.92461 D52 -3.09302 0.00020 0.00000 0.03049 0.03031 -3.06272 D53 -0.18307 -0.00041 0.00000 -0.06353 -0.06335 -0.24642 D54 0.09154 0.00023 0.00000 0.03905 0.03887 0.13041 D55 3.00149 -0.00037 0.00000 -0.05497 -0.05479 2.94670 Item Value Threshold Converged? Maximum Force 0.000574 0.002500 YES RMS Force 0.000139 0.001667 YES Maximum Displacement 0.047783 0.010000 NO RMS Displacement 0.015508 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206035 0.000000 3 O 1.360125 2.226078 0.000000 4 C 1.542665 2.425681 2.468125 0.000000 5 N 2.495862 2.808310 3.712421 1.456739 0.000000 6 C 2.520205 3.367916 3.097865 1.547156 2.464281 7 C 3.899218 4.758122 4.444654 2.563040 3.021770 8 C 5.067707 5.858981 5.489528 3.928310 4.378444 9 N 6.310329 7.133021 6.737470 5.014295 5.282124 10 C 7.573355 8.366316 7.946831 6.343984 6.608407 11 O 8.584252 9.365302 9.013745 7.267782 7.386012 12 N 7.799803 8.574222 8.038416 6.766992 7.212734 13 H 1.925813 3.020627 0.972569 2.426522 3.825619 14 H 2.157164 3.182901 2.646104 1.099914 2.077830 15 H 2.779394 2.973329 3.940374 2.036109 1.018956 16 H 2.554103 2.450019 3.894714 2.017158 1.020892 17 H 2.666706 3.638874 2.737371 2.180224 3.408028 18 H 2.776593 3.273766 3.534458 2.153952 2.672472 19 H 4.194037 5.206454 4.521603 2.847042 3.472130 20 H 4.190432 4.884273 4.988906 2.725147 2.613723 21 H 5.196374 5.795164 5.760026 4.189208 4.459176 22 H 5.163364 6.034595 5.321438 4.238857 4.987184 23 H 6.449822 7.232875 7.009132 5.029552 5.058321 24 H 8.775550 9.522897 9.005604 7.761176 8.173498 25 H 7.173405 7.919363 7.357603 6.284808 6.842102 6 7 8 9 10 6 C 0.000000 7 C 1.531365 0.000000 8 C 2.548150 1.530445 0.000000 9 N 3.823432 2.451976 1.457146 0.000000 10 C 5.057463 3.792405 2.526386 1.389290 0.000000 11 O 6.089591 4.716631 3.621345 2.285430 1.224506 12 N 5.321415 4.343686 2.861325 2.342831 1.377011 13 H 2.861230 4.002176 5.037934 6.193877 7.397979 14 H 2.163359 2.746702 4.208402 5.100009 6.463994 15 H 3.344083 3.860491 5.292506 6.103366 7.455358 16 H 2.796612 3.574685 4.733887 5.750867 7.001248 17 H 1.099191 2.170479 2.824338 4.141645 5.262539 18 H 1.098998 2.170519 2.753293 4.120042 5.219794 19 H 2.168314 1.098351 2.150477 2.652684 3.992175 20 H 2.146502 1.096175 2.165296 2.717727 4.050048 21 H 2.782147 2.165271 1.103718 2.133690 2.868458 22 H 2.770344 2.155101 1.099214 2.087875 2.833095 23 H 4.073089 2.580815 2.107437 1.012674 1.984271 24 H 6.305790 5.338210 3.849920 3.240623 2.028839 25 H 4.773417 4.047151 2.543387 2.582699 2.107688 11 12 13 14 15 11 O 0.000000 12 N 2.280493 0.000000 13 H 8.447680 7.514734 0.000000 14 H 7.324893 6.978879 2.291590 0.000000 15 H 8.172312 8.127448 4.098536 2.292799 0.000000 16 H 7.814070 7.501497 4.216873 2.901146 1.615684 17 H 6.379513 5.305336 2.346204 2.553905 4.183851 18 H 6.269351 5.364293 3.551383 3.055812 3.646682 19 H 4.826585 4.627885 3.887878 2.585953 4.114157 20 H 4.780018 4.826966 4.662747 2.964331 3.413484 21 H 3.927350 3.005874 5.476962 4.715174 5.445709 22 H 4.027665 2.723794 4.796046 4.456713 5.885223 23 H 2.404606 3.196514 6.488901 5.057769 5.795134 24 H 2.476336 1.007641 8.488638 7.985866 9.094605 25 H 3.190494 1.006857 6.884411 6.582142 7.791060 16 17 18 19 20 16 H 0.000000 17 H 3.715934 0.000000 18 H 2.599668 1.756423 0.000000 19 H 4.224011 2.497526 3.078003 0.000000 20 H 3.179558 3.061785 2.537332 1.764145 0.000000 21 H 4.581057 3.173019 2.531632 3.065094 2.513907 22 H 5.335419 2.597756 3.049327 2.494615 3.065958 23 H 5.587608 4.591726 4.403772 2.720541 2.452570 24 H 8.429212 6.275804 6.291199 5.619502 5.771159 25 H 7.058588 4.646403 4.737655 4.437783 4.668117 21 22 23 24 25 21 H 0.000000 22 H 1.772484 0.000000 23 H 2.674157 2.949616 0.000000 24 H 3.885635 3.703414 3.989095 0.000000 25 H 2.565767 2.164386 3.543001 1.727959 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.571258 -0.354079 0.022122 2 8 0 -4.319484 -0.065230 0.922814 3 8 0 -3.781521 -1.482800 -0.707069 4 6 0 -2.325429 0.477313 -0.347352 5 7 0 -2.359196 1.818758 0.219633 6 6 0 -1.054467 -0.269516 0.122321 7 6 0 0.235954 0.389048 -0.373853 8 6 0 1.492258 -0.263771 0.207342 9 7 0 2.687579 0.363864 -0.340887 10 6 0 3.993087 0.012726 -0.020768 11 8 0 4.936056 0.761444 -0.243577 12 7 0 4.162052 -1.249985 0.501891 13 1 0 -3.101751 -1.567855 -1.397409 14 1 0 -2.287636 0.573775 -1.442376 15 1 0 -3.076934 2.367248 -0.251835 16 1 0 -2.683864 1.740028 1.184315 17 1 0 -1.095197 -1.317229 -0.207619 18 1 0 -1.067477 -0.295709 1.220929 19 1 0 0.287229 0.336134 -1.469730 20 1 0 0.208123 1.451414 -0.105141 21 1 0 1.461055 -0.206802 1.309147 22 1 0 1.498443 -1.329469 -0.061954 23 1 0 2.623315 1.358246 -0.521398 24 1 0 5.097137 -1.478620 0.799689 25 1 0 3.403230 -1.817253 0.842710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6358952 0.2636266 0.2502868 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.1882779795 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.409814823 A.U. after 12 cycles Convg = 0.3759D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000736504 RMS 0.000184947 Step number 23 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 1.52D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00106 0.00201 0.00231 0.00241 0.00322 Eigenvalues --- 0.00371 0.01935 0.02425 0.02801 0.03056 Eigenvalues --- 0.03192 0.03222 0.03461 0.03788 0.04456 Eigenvalues --- 0.04577 0.04767 0.04810 0.04942 0.05103 Eigenvalues --- 0.05675 0.05983 0.06750 0.08275 0.08722 Eigenvalues --- 0.09434 0.12164 0.12604 0.12766 0.14815 Eigenvalues --- 0.15845 0.15912 0.16140 0.16319 0.16493 Eigenvalues --- 0.18399 0.19701 0.21558 0.22048 0.22441 Eigenvalues --- 0.23204 0.24969 0.26092 0.27697 0.27839 Eigenvalues --- 0.28690 0.30919 0.33578 0.34066 0.34296 Eigenvalues --- 0.34302 0.34331 0.34392 0.34508 0.34761 Eigenvalues --- 0.36909 0.37602 0.44097 0.44902 0.47793 Eigenvalues --- 0.52819 0.58119 0.61204 0.61354 0.68618 Eigenvalues --- 0.72307 0.78376 0.99543 1.017871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.242 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01656046 RMS(Int)= 0.00041053 Iteration 2 RMS(Cart)= 0.00031908 RMS(Int)= 0.00023236 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00023236 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27908 -0.00026 0.00000 0.00020 0.00020 2.27928 R2 2.57026 -0.00006 0.00000 -0.00015 -0.00015 2.57011 R3 2.91521 -0.00040 0.00000 0.00176 0.00176 2.91697 R4 1.83789 -0.00060 0.00000 0.00061 0.00061 1.83850 R5 2.75284 0.00021 0.00000 -0.00299 -0.00299 2.74985 R6 2.92370 0.00036 0.00000 -0.00101 -0.00101 2.92269 R7 2.07854 0.00012 0.00000 -0.00017 -0.00017 2.07836 R8 1.92555 0.00010 0.00000 -0.00011 -0.00011 1.92543 R9 1.92921 0.00026 0.00000 -0.00087 -0.00087 1.92833 R10 2.89386 0.00001 0.00000 -0.00064 -0.00064 2.89322 R11 2.07717 -0.00004 0.00000 -0.00007 -0.00007 2.07710 R12 2.07680 0.00003 0.00000 0.00043 0.00043 2.07723 R13 2.89212 0.00011 0.00000 0.00016 0.00016 2.89228 R14 2.07558 0.00001 0.00000 -0.00022 -0.00022 2.07536 R15 2.07147 -0.00006 0.00000 0.00041 0.00041 2.07188 R16 2.75361 -0.00032 0.00000 0.00084 0.00084 2.75444 R17 2.08572 0.00005 0.00000 0.00000 0.00000 2.08573 R18 2.07721 -0.00000 0.00000 -0.00052 -0.00052 2.07669 R19 2.62538 -0.00074 0.00000 0.00300 0.00300 2.62838 R20 1.91368 -0.00009 0.00000 -0.00052 -0.00052 1.91315 R21 2.31398 0.00033 0.00000 -0.00172 -0.00172 2.31226 R22 2.60217 0.00036 0.00000 0.00347 0.00347 2.60565 R23 1.90417 0.00021 0.00000 -0.00041 -0.00041 1.90376 R24 1.90268 0.00025 0.00000 -0.00039 -0.00039 1.90229 A1 2.09813 0.00007 0.00000 -0.00053 -0.00053 2.09760 A2 2.15414 -0.00037 0.00000 0.00272 0.00271 2.15685 A3 2.03050 0.00031 0.00000 -0.00212 -0.00212 2.02838 A4 1.92311 -0.00013 0.00000 0.00122 0.00122 1.92433 A5 1.96529 -0.00028 0.00000 0.00361 0.00361 1.96890 A6 1.90769 0.00017 0.00000 -0.00118 -0.00118 1.90651 A7 1.88962 0.00004 0.00000 -0.00181 -0.00181 1.88781 A8 1.92346 0.00010 0.00000 -0.00131 -0.00131 1.92214 A9 1.88338 0.00009 0.00000 -0.00233 -0.00232 1.88106 A10 1.89265 -0.00012 0.00000 0.00304 0.00304 1.89569 A11 1.90914 0.00006 0.00000 0.00041 0.00041 1.90955 A12 1.87983 -0.00016 0.00000 0.00335 0.00335 1.88318 A13 1.82836 0.00010 0.00000 -0.00213 -0.00213 1.82623 A14 1.96739 -0.00005 0.00000 0.00287 0.00287 1.97026 A15 1.91616 0.00005 0.00000 0.00151 0.00151 1.91767 A16 1.88099 0.00006 0.00000 -0.00266 -0.00266 1.87833 A17 1.92184 -0.00008 0.00000 0.00087 0.00087 1.92271 A18 1.92210 -0.00002 0.00000 0.00019 0.00019 1.92229 A19 1.85137 0.00005 0.00000 -0.00323 -0.00323 1.84814 A20 1.96626 -0.00002 0.00000 -0.00084 -0.00084 1.96542 A21 1.91973 -0.00000 0.00000 0.00074 0.00074 1.92047 A22 1.89227 0.00003 0.00000 0.00035 0.00035 1.89262 A23 1.89656 0.00001 0.00000 -0.00053 -0.00053 1.89602 A24 1.91893 -0.00003 0.00000 0.00040 0.00040 1.91933 A25 1.86759 0.00002 0.00000 -0.00007 -0.00007 1.86752 A26 1.92492 0.00010 0.00000 0.00010 0.00010 1.92502 A27 1.91121 -0.00008 0.00000 -0.00066 -0.00066 1.91055 A28 1.90195 0.00002 0.00000 -0.00056 -0.00056 1.90139 A29 1.95686 -0.00003 0.00000 0.00099 0.00099 1.95784 A30 1.89738 -0.00003 0.00000 -0.00080 -0.00080 1.89658 A31 1.87001 0.00003 0.00000 0.00091 0.00091 1.87092 A32 2.18375 0.00027 0.00000 -0.00182 -0.00185 2.18191 A33 2.02412 0.00004 0.00000 -0.00296 -0.00299 2.02113 A34 1.92718 -0.00008 0.00000 -0.00160 -0.00163 1.92555 A35 2.12607 -0.00011 0.00000 0.00023 0.00022 2.12629 A36 2.02031 0.00024 0.00000 -0.00155 -0.00156 2.01876 A37 2.13562 -0.00012 0.00000 0.00101 0.00101 2.13662 A38 2.01985 -0.00005 0.00000 -0.00775 -0.00914 2.01070 A39 2.15633 -0.00018 0.00000 -0.01142 -0.01280 2.14353 A40 2.06180 -0.00001 0.00000 -0.00850 -0.01002 2.05178 D1 3.13036 -0.00027 0.00000 0.00409 0.00409 3.13445 D2 -0.04115 -0.00028 0.00000 0.00659 0.00659 -0.03456 D3 -0.29470 -0.00008 0.00000 0.00901 0.00901 -0.28569 D4 1.84919 -0.00002 0.00000 0.00895 0.00895 1.85814 D5 -2.37553 -0.00005 0.00000 0.01090 0.01090 -2.36463 D6 2.87786 -0.00008 0.00000 0.00649 0.00649 2.88435 D7 -1.26144 -0.00002 0.00000 0.00643 0.00643 -1.25500 D8 0.79703 -0.00005 0.00000 0.00838 0.00838 0.80541 D9 -1.22459 0.00002 0.00000 0.02708 0.02708 -1.19752 D10 0.75314 0.00007 0.00000 0.02653 0.02653 0.77967 D11 2.92356 -0.00008 0.00000 0.02703 0.02703 2.95059 D12 -1.38189 -0.00002 0.00000 0.02649 0.02649 -1.35540 D13 0.85986 -0.00004 0.00000 0.02548 0.02548 0.88534 D14 2.83760 0.00001 0.00000 0.02494 0.02493 2.86253 D15 3.00313 0.00007 0.00000 -0.01270 -0.01270 2.99043 D16 0.85369 0.00017 0.00000 -0.01697 -0.01697 0.83672 D17 -1.15536 0.00006 0.00000 -0.01248 -0.01248 -1.16784 D18 -1.11144 -0.00010 0.00000 -0.00984 -0.00984 -1.12128 D19 3.02231 -0.00000 0.00000 -0.01411 -0.01411 3.00820 D20 1.01327 -0.00012 0.00000 -0.00962 -0.00962 1.00365 D21 0.94656 -0.00000 0.00000 -0.01160 -0.01160 0.93496 D22 -1.20288 0.00009 0.00000 -0.01587 -0.01587 -1.21875 D23 3.07126 -0.00002 0.00000 -0.01138 -0.01138 3.05988 D24 3.03897 0.00001 0.00000 -0.01260 -0.01260 3.02637 D25 -1.12550 0.00001 0.00000 -0.01333 -0.01333 -1.13883 D26 0.91114 0.00005 0.00000 -0.01280 -0.01280 0.89835 D27 -1.09794 -0.00001 0.00000 -0.00796 -0.00796 -1.10590 D28 1.02077 -0.00001 0.00000 -0.00869 -0.00869 1.01209 D29 3.05742 0.00002 0.00000 -0.00816 -0.00816 3.04926 D30 0.93770 -0.00001 0.00000 -0.01126 -0.01126 0.92644 D31 3.05642 -0.00002 0.00000 -0.01199 -0.01199 3.04442 D32 -1.19013 0.00002 0.00000 -0.01146 -0.01146 -1.20159 D33 3.09970 0.00002 0.00000 -0.00506 -0.00506 3.09464 D34 -1.02211 -0.00001 0.00000 -0.00419 -0.00419 -1.02631 D35 1.01820 -0.00001 0.00000 -0.00379 -0.00379 1.01441 D36 0.96785 0.00003 0.00000 -0.00506 -0.00506 0.96279 D37 3.12923 0.00000 0.00000 -0.00420 -0.00420 3.12503 D38 -1.11364 0.00000 0.00000 -0.00380 -0.00380 -1.11745 D39 -1.07081 0.00001 0.00000 -0.00490 -0.00490 -1.07571 D40 1.09056 -0.00001 0.00000 -0.00403 -0.00403 1.08653 D41 3.13087 -0.00001 0.00000 -0.00363 -0.00363 3.12724 D42 3.13846 0.00014 0.00000 0.01195 0.01196 -3.13277 D43 0.61131 -0.00026 0.00000 0.02452 0.02452 0.63583 D44 1.00373 0.00019 0.00000 0.01204 0.01205 1.01578 D45 -1.52342 -0.00021 0.00000 0.02461 0.02461 -1.49881 D46 -1.06045 0.00020 0.00000 0.01084 0.01084 -1.04961 D47 2.69558 -0.00020 0.00000 0.02341 0.02340 2.71899 D48 -2.82382 -0.00030 0.00000 0.00490 0.00490 -2.81892 D49 0.36900 -0.00030 0.00000 0.01151 0.01150 0.38051 D50 -0.26821 0.00011 0.00000 -0.00748 -0.00748 -0.27569 D51 2.92461 0.00011 0.00000 -0.00088 -0.00088 2.92373 D52 -3.06272 0.00028 0.00000 0.03169 0.03142 -3.03129 D53 -0.24642 -0.00056 0.00000 -0.06639 -0.06612 -0.31254 D54 0.13041 0.00029 0.00000 0.03836 0.03809 0.16851 D55 2.94670 -0.00056 0.00000 -0.05972 -0.05945 2.88725 Item Value Threshold Converged? Maximum Force 0.000737 0.002500 YES RMS Force 0.000185 0.001667 YES Maximum Displacement 0.069184 0.010000 NO RMS Displacement 0.016553 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206141 0.000000 3 O 1.360043 2.225757 0.000000 4 C 1.543594 2.428353 2.467251 0.000000 5 N 2.498345 2.814618 3.713466 1.455158 0.000000 6 C 2.519466 3.372455 3.091593 1.546619 2.461432 7 C 3.899194 4.766096 4.434089 2.564753 3.027578 8 C 5.065950 5.863003 5.480629 3.928081 4.375747 9 N 6.309866 7.140869 6.725460 5.016354 5.287697 10 C 7.572271 8.373954 7.933079 6.346397 6.614914 11 O 8.585564 9.376491 9.001128 7.272249 7.396724 12 N 7.792201 8.574838 8.017609 6.764636 7.214047 13 H 1.926772 3.021328 0.972892 2.425511 3.825990 14 H 2.156556 3.181184 2.645869 1.099823 2.074691 15 H 2.770057 2.956467 3.936053 2.034952 1.018896 16 H 2.570196 2.477674 3.908070 2.017788 1.020430 17 H 2.659566 3.633320 2.724945 2.180828 3.405346 18 H 2.779600 3.283173 3.535083 2.151646 2.662994 19 H 4.195155 5.214807 4.507518 2.856192 3.491279 20 H 4.191968 4.897508 4.979520 2.722651 2.618647 21 H 5.195502 5.799961 5.756843 4.184609 4.445067 22 H 5.157858 6.031126 5.310076 4.239314 4.983784 23 H 6.455401 7.246959 7.003706 5.036487 5.069544 24 H 8.763493 9.516473 8.984030 7.754065 8.166081 25 H 7.161688 7.908984 7.342949 6.277006 6.826991 6 7 8 9 10 6 C 0.000000 7 C 1.531026 0.000000 8 C 2.547226 1.530531 0.000000 9 N 3.823072 2.452494 1.457589 0.000000 10 C 5.057149 3.793874 2.526973 1.390879 0.000000 11 O 6.090301 4.719218 3.620933 2.286205 1.223595 12 N 5.317345 4.342081 2.862175 2.344587 1.378850 13 H 2.849452 3.983612 5.022577 6.173539 7.375494 14 H 2.165087 2.746917 4.212257 5.102931 6.467949 15 H 3.344080 3.876735 5.300006 6.123144 7.475803 16 H 2.782756 3.565029 4.709517 5.735669 6.985404 17 H 1.099151 2.170781 2.827601 4.142575 5.261719 18 H 1.099224 2.170529 2.747570 4.117781 5.217771 19 H 2.168465 1.098232 2.150069 2.650371 3.988731 20 H 2.146623 1.096393 2.165824 2.720847 4.057261 21 H 2.782409 2.164862 1.103719 2.134769 2.873352 22 H 2.766980 2.154558 1.098936 2.087470 2.828230 23 H 4.076169 2.585871 2.105737 1.012398 1.984373 24 H 6.296853 5.332484 3.844329 3.237828 2.024656 25 H 4.764457 4.041007 2.537045 2.579480 2.102140 11 12 13 14 15 11 O 0.000000 12 N 2.281978 0.000000 13 H 8.425824 7.485156 0.000000 14 H 7.329627 6.979290 2.295363 0.000000 15 H 8.199195 8.139557 4.101933 2.298052 0.000000 16 H 7.802714 7.480306 4.224694 2.902451 1.613946 17 H 6.379300 5.298413 2.331072 2.563383 4.184008 18 H 6.268384 5.360128 3.545672 3.055390 3.634962 19 H 4.825751 4.617094 3.865509 2.596183 4.149853 20 H 4.788426 4.834154 4.643906 2.951827 3.427612 21 H 3.928156 3.020348 5.467439 4.713709 5.437002 22 H 4.023287 2.711925 4.781179 4.467600 5.892574 23 H 2.405072 3.197541 6.475664 5.064624 5.823175 24 H 2.472242 1.007425 8.460693 7.984847 9.098767 25 H 3.183139 1.006650 6.866828 6.585068 7.785977 16 17 18 19 20 16 H 0.000000 17 H 3.702077 0.000000 18 H 2.574973 1.754437 0.000000 19 H 4.228676 2.495384 3.077946 0.000000 20 H 3.173097 3.062060 2.542224 1.764179 0.000000 21 H 4.543642 3.180400 2.527087 3.064413 2.512344 22 H 5.308766 2.599048 3.037064 2.495040 3.065863 23 H 5.577985 4.596880 4.402877 2.729811 2.457445 24 H 8.396052 6.267478 6.277882 5.609842 5.771073 25 H 7.015938 4.643761 4.718925 4.432967 4.662480 21 22 23 24 25 21 H 0.000000 22 H 1.772857 0.000000 23 H 2.664575 2.950933 0.000000 24 H 3.885501 3.691801 3.982958 0.000000 25 H 2.558722 2.159348 3.533827 1.722387 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.569768 -0.358326 0.019433 2 8 0 -4.327547 -0.075085 0.914040 3 8 0 -3.766412 -1.488443 -0.711242 4 6 0 -2.327130 0.481749 -0.344994 5 7 0 -2.364031 1.820133 0.224963 6 6 0 -1.054323 -0.261464 0.123647 7 6 0 0.235793 0.391358 -0.379805 8 6 0 1.491186 -0.249743 0.216436 9 7 0 2.687885 0.365900 -0.343439 10 6 0 3.993448 0.009513 -0.022441 11 8 0 4.939524 0.751031 -0.251080 12 7 0 4.155583 -1.255711 0.501148 13 1 0 -3.078696 -1.571819 -1.394332 14 1 0 -2.291184 0.583750 -1.439487 15 1 0 -3.100122 2.360475 -0.227088 16 1 0 -2.663734 1.738897 1.197000 17 1 0 -1.096556 -1.312485 -0.195265 18 1 0 -1.065325 -0.279746 1.222664 19 1 0 0.291325 0.319933 -1.474304 20 1 0 0.205187 1.458314 -0.129315 21 1 0 1.457633 -0.170206 1.316774 22 1 0 1.497340 -1.320239 -0.031880 23 1 0 2.628907 1.360486 -0.523079 24 1 0 5.085585 -1.470787 0.823244 25 1 0 3.393819 -1.787370 0.888959 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6317794 0.2637215 0.2503806 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.1824406335 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.409857904 A.U. after 11 cycles Convg = 0.9071D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001569593 RMS 0.000367328 Step number 24 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 1.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00114 0.00201 0.00231 0.00247 0.00309 Eigenvalues --- 0.00371 0.01523 0.01968 0.02784 0.03062 Eigenvalues --- 0.03178 0.03248 0.03465 0.03668 0.04442 Eigenvalues --- 0.04577 0.04760 0.04791 0.04937 0.05099 Eigenvalues --- 0.05679 0.05983 0.06760 0.08268 0.08745 Eigenvalues --- 0.09453 0.12158 0.12635 0.12774 0.14768 Eigenvalues --- 0.15843 0.15916 0.16149 0.16318 0.16531 Eigenvalues --- 0.18820 0.19780 0.21582 0.22050 0.22445 Eigenvalues --- 0.23425 0.24963 0.26117 0.27689 0.27841 Eigenvalues --- 0.28896 0.30913 0.33878 0.34066 0.34296 Eigenvalues --- 0.34308 0.34341 0.34397 0.34503 0.34822 Eigenvalues --- 0.36697 0.40049 0.44103 0.45117 0.48757 Eigenvalues --- 0.53242 0.58275 0.61266 0.61354 0.68541 Eigenvalues --- 0.74638 0.85114 1.00788 1.192421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.159 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02344090 RMS(Int)= 0.00081406 Iteration 2 RMS(Cart)= 0.00068196 RMS(Int)= 0.00036962 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00036962 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27928 -0.00064 0.00000 0.00025 0.00025 2.27953 R2 2.57011 0.00016 0.00000 -0.00029 -0.00029 2.56982 R3 2.91697 -0.00079 0.00000 0.00191 0.00191 2.91888 R4 1.83850 -0.00092 0.00000 0.00053 0.00053 1.83902 R5 2.74985 0.00091 0.00000 -0.00386 -0.00386 2.74599 R6 2.92269 0.00058 0.00000 -0.00098 -0.00098 2.92171 R7 2.07836 0.00022 0.00000 -0.00014 -0.00014 2.07822 R8 1.92543 0.00021 0.00000 -0.00013 -0.00013 1.92531 R9 1.92833 0.00061 0.00000 -0.00105 -0.00105 1.92728 R10 2.89322 0.00016 0.00000 -0.00085 -0.00085 2.89237 R11 2.07710 -0.00005 0.00000 -0.00022 -0.00022 2.07688 R12 2.07723 0.00001 0.00000 0.00057 0.00057 2.07780 R13 2.89228 0.00014 0.00000 0.00042 0.00042 2.89270 R14 2.07536 0.00004 0.00000 -0.00023 -0.00023 2.07513 R15 2.07188 -0.00014 0.00000 0.00045 0.00045 2.07233 R16 2.75444 -0.00048 0.00000 -0.00007 -0.00007 2.75437 R17 2.08573 0.00013 0.00000 0.00003 0.00003 2.08575 R18 2.07669 -0.00000 0.00000 -0.00052 -0.00052 2.07617 R19 2.62838 -0.00157 0.00000 0.00201 0.00201 2.63039 R20 1.91315 0.00029 0.00000 -0.00127 -0.00127 1.91188 R21 2.31226 0.00107 0.00000 -0.00208 -0.00208 2.31018 R22 2.60565 0.00029 0.00000 0.00564 0.00564 2.61128 R23 1.90376 0.00086 0.00000 -0.00037 -0.00037 1.90339 R24 1.90229 0.00088 0.00000 -0.00023 -0.00023 1.90206 A1 2.09760 0.00026 0.00000 -0.00063 -0.00063 2.09697 A2 2.15685 -0.00096 0.00000 0.00318 0.00318 2.16003 A3 2.02838 0.00070 0.00000 -0.00251 -0.00251 2.02587 A4 1.92433 -0.00028 0.00000 0.00141 0.00141 1.92574 A5 1.96890 -0.00073 0.00000 0.00460 0.00460 1.97350 A6 1.90651 0.00060 0.00000 -0.00256 -0.00256 1.90395 A7 1.88781 0.00006 0.00000 -0.00142 -0.00142 1.88639 A8 1.92214 0.00015 0.00000 -0.00153 -0.00153 1.92062 A9 1.88106 0.00030 0.00000 -0.00289 -0.00289 1.87817 A10 1.89569 -0.00039 0.00000 0.00388 0.00388 1.89957 A11 1.90955 0.00004 0.00000 0.00090 0.00090 1.91044 A12 1.88318 -0.00047 0.00000 0.00418 0.00418 1.88736 A13 1.82623 0.00028 0.00000 -0.00220 -0.00221 1.82402 A14 1.97026 -0.00037 0.00000 0.00382 0.00381 1.97407 A15 1.91767 0.00013 0.00000 0.00158 0.00157 1.91924 A16 1.87833 0.00026 0.00000 -0.00349 -0.00349 1.87484 A17 1.92271 -0.00005 0.00000 0.00114 0.00113 1.92383 A18 1.92229 -0.00002 0.00000 0.00019 0.00020 1.92248 A19 1.84814 0.00009 0.00000 -0.00383 -0.00383 1.84431 A20 1.96542 0.00010 0.00000 -0.00144 -0.00144 1.96398 A21 1.92047 -0.00007 0.00000 0.00081 0.00081 1.92128 A22 1.89262 0.00000 0.00000 0.00077 0.00077 1.89339 A23 1.89602 0.00000 0.00000 -0.00058 -0.00058 1.89544 A24 1.91933 -0.00009 0.00000 0.00040 0.00040 1.91973 A25 1.86752 0.00005 0.00000 0.00012 0.00012 1.86764 A26 1.92502 0.00012 0.00000 0.00058 0.00058 1.92560 A27 1.91055 -0.00008 0.00000 -0.00143 -0.00143 1.90912 A28 1.90139 0.00009 0.00000 -0.00029 -0.00029 1.90110 A29 1.95784 -0.00004 0.00000 0.00047 0.00047 1.95831 A30 1.89658 -0.00009 0.00000 -0.00045 -0.00045 1.89613 A31 1.87092 0.00001 0.00000 0.00113 0.00113 1.87204 A32 2.18191 0.00041 0.00000 0.00169 0.00167 2.18358 A33 2.02113 0.00010 0.00000 0.00122 0.00120 2.02233 A34 1.92555 -0.00019 0.00000 0.00279 0.00277 1.92832 A35 2.12629 -0.00029 0.00000 0.00068 0.00067 2.12696 A36 2.01876 0.00061 0.00000 -0.00248 -0.00249 2.01626 A37 2.13662 -0.00032 0.00000 0.00140 0.00139 2.13801 A38 2.01070 -0.00016 0.00000 -0.01281 -0.01495 1.99575 A39 2.14353 -0.00015 0.00000 -0.01834 -0.02043 2.12310 A40 2.05178 -0.00006 0.00000 -0.01401 -0.01647 2.03530 D1 3.13445 -0.00034 0.00000 -0.00081 -0.00081 3.13365 D2 -0.03456 -0.00036 0.00000 0.00071 0.00071 -0.03385 D3 -0.28569 -0.00012 0.00000 0.00373 0.00373 -0.28196 D4 1.85814 0.00001 0.00000 0.00306 0.00306 1.86120 D5 -2.36463 -0.00009 0.00000 0.00546 0.00546 -2.35917 D6 2.88435 -0.00013 0.00000 0.00222 0.00222 2.88658 D7 -1.25500 -0.00000 0.00000 0.00156 0.00155 -1.25345 D8 0.80541 -0.00010 0.00000 0.00396 0.00396 0.80937 D9 -1.19752 0.00007 0.00000 0.03373 0.03373 -1.16379 D10 0.77967 0.00018 0.00000 0.03378 0.03378 0.81346 D11 2.95059 -0.00030 0.00000 0.03494 0.03494 2.98553 D12 -1.35540 -0.00019 0.00000 0.03499 0.03499 -1.32041 D13 0.88534 -0.00009 0.00000 0.03283 0.03283 0.91817 D14 2.86253 0.00002 0.00000 0.03288 0.03288 2.89541 D15 2.99043 0.00021 0.00000 -0.01452 -0.01452 2.97590 D16 0.83672 0.00043 0.00000 -0.01989 -0.01990 0.81683 D17 -1.16784 0.00012 0.00000 -0.01428 -0.01428 -1.18212 D18 -1.12128 -0.00020 0.00000 -0.01151 -0.01151 -1.13278 D19 3.00820 0.00002 0.00000 -0.01688 -0.01688 2.99133 D20 1.00365 -0.00029 0.00000 -0.01127 -0.01127 0.99238 D21 0.93496 0.00002 0.00000 -0.01359 -0.01359 0.92137 D22 -1.21875 0.00024 0.00000 -0.01896 -0.01896 -1.23770 D23 3.05988 -0.00007 0.00000 -0.01334 -0.01335 3.04654 D24 3.02637 0.00006 0.00000 -0.01510 -0.01511 3.01127 D25 -1.13883 0.00009 0.00000 -0.01625 -0.01625 -1.15507 D26 0.89835 0.00011 0.00000 -0.01521 -0.01521 0.88314 D27 -1.10590 -0.00007 0.00000 -0.00947 -0.00947 -1.11537 D28 1.01209 -0.00004 0.00000 -0.01061 -0.01061 1.00148 D29 3.04926 -0.00002 0.00000 -0.00957 -0.00957 3.03969 D30 0.92644 0.00000 0.00000 -0.01335 -0.01335 0.91309 D31 3.04442 0.00002 0.00000 -0.01449 -0.01449 3.02993 D32 -1.20159 0.00005 0.00000 -0.01345 -0.01345 -1.21504 D33 3.09464 0.00001 0.00000 -0.00528 -0.00528 3.08937 D34 -1.02631 -0.00002 0.00000 -0.00528 -0.00528 -1.03158 D35 1.01441 0.00000 0.00000 -0.00489 -0.00489 1.00951 D36 0.96279 0.00003 0.00000 -0.00495 -0.00495 0.95784 D37 3.12503 0.00000 0.00000 -0.00495 -0.00495 3.12008 D38 -1.11745 0.00002 0.00000 -0.00457 -0.00457 -1.12201 D39 -1.07571 0.00002 0.00000 -0.00498 -0.00498 -1.08069 D40 1.08653 -0.00001 0.00000 -0.00498 -0.00498 1.08155 D41 3.12724 0.00001 0.00000 -0.00460 -0.00460 3.12264 D42 -3.13277 0.00015 0.00000 0.02088 0.02088 -3.11189 D43 0.63583 -0.00035 0.00000 0.00953 0.00953 0.64536 D44 1.01578 0.00020 0.00000 0.02197 0.02198 1.03776 D45 -1.49881 -0.00030 0.00000 0.01063 0.01063 -1.48818 D46 -1.04961 0.00027 0.00000 0.02059 0.02059 -1.02902 D47 2.71899 -0.00023 0.00000 0.00924 0.00924 2.72823 D48 -2.81892 -0.00044 0.00000 -0.01228 -0.01229 -2.83120 D49 0.38051 -0.00040 0.00000 -0.00457 -0.00457 0.37593 D50 -0.27569 0.00011 0.00000 -0.00191 -0.00190 -0.27760 D51 2.92373 0.00015 0.00000 0.00581 0.00581 2.92954 D52 -3.03129 0.00027 0.00000 0.03695 0.03639 -2.99490 D53 -0.31254 -0.00068 0.00000 -0.08370 -0.08315 -0.39570 D54 0.16851 0.00031 0.00000 0.04474 0.04419 0.21269 D55 2.88725 -0.00064 0.00000 -0.07591 -0.07536 2.81190 Item Value Threshold Converged? Maximum Force 0.001570 0.002500 YES RMS Force 0.000367 0.001667 YES Maximum Displacement 0.129618 0.010000 NO RMS Displacement 0.023412 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206276 0.000000 3 O 1.359891 2.225336 0.000000 4 C 1.544604 2.431414 2.466083 0.000000 5 N 2.501322 2.823226 3.713959 1.453114 0.000000 6 C 2.517572 3.373595 3.086183 1.546102 2.458042 7 C 3.898531 4.772372 4.422990 2.567184 3.034803 8 C 5.062496 5.862293 5.472150 3.927849 4.372567 9 N 6.308240 7.145448 6.712984 5.019154 5.294597 10 C 7.570274 8.378901 7.918337 6.349967 6.624370 11 O 8.587360 9.388713 8.986132 7.279083 7.414457 12 N 7.780882 8.567355 7.995577 6.761467 7.214368 13 H 1.927755 3.022000 0.973170 2.424283 3.824609 14 H 2.156324 3.181264 2.644129 1.099747 2.070749 15 H 2.758846 2.939063 3.928840 2.033717 1.018829 16 H 2.590658 2.512485 3.925080 2.018512 1.019873 17 H 2.649749 3.621648 2.713118 2.181438 3.401834 18 H 2.781531 3.287570 3.538346 2.148783 2.651568 19 H 4.196286 5.223058 4.491632 2.867641 3.514354 20 H 4.193777 4.911431 4.969454 2.720583 2.625807 21 H 5.192195 5.798357 5.754948 4.178337 4.427460 22 H 5.149784 6.020792 5.299279 4.239855 4.979479 23 H 6.460835 7.261914 6.995742 5.044165 5.085233 24 H 8.748465 9.502774 8.962497 7.745965 8.156931 25 H 7.149909 7.890272 7.337096 6.270254 6.806213 6 7 8 9 10 6 C 0.000000 7 C 1.530579 0.000000 8 C 2.545817 1.530751 0.000000 9 N 3.822186 2.453138 1.457551 0.000000 10 C 5.057229 3.795804 2.528977 1.391944 0.000000 11 O 6.092628 4.722747 3.623062 2.286634 1.222494 12 N 5.311581 4.339973 2.862688 2.346167 1.381832 13 H 2.843463 3.967605 5.013562 6.157225 7.356485 14 H 2.167461 2.748135 4.217487 5.107912 6.473114 15 H 3.344067 3.897233 5.309331 6.148064 7.502317 16 H 2.764721 3.551218 4.677360 5.714149 6.965548 17 H 1.099036 2.171120 2.831126 4.143273 5.260338 18 H 1.099523 2.170503 2.740340 4.114081 5.217038 19 H 2.168570 1.098112 2.149745 2.648429 3.982951 20 H 2.146978 1.096630 2.166487 2.724341 4.066688 21 H 2.781902 2.164015 1.103734 2.135071 2.883580 22 H 2.762769 2.154332 1.098660 2.086903 2.822439 23 H 4.079778 2.590394 2.105935 1.011725 1.986642 24 H 6.286637 5.325399 3.837738 3.231919 2.017821 25 H 4.756354 4.035927 2.529416 2.573739 2.093315 11 12 13 14 15 11 O 0.000000 12 N 2.284558 0.000000 13 H 8.403640 7.461891 0.000000 14 H 7.334361 6.981195 2.294775 0.000000 15 H 8.236336 8.153365 4.100766 2.305511 0.000000 16 H 7.793118 7.449720 4.234742 2.903912 1.612076 17 H 6.377821 5.290031 2.325364 2.574787 4.183639 18 H 6.272546 5.352876 3.548325 3.054917 3.620047 19 H 4.819811 4.605452 3.842676 2.609903 4.193987 20 H 4.801771 4.841417 4.625325 2.938169 3.447030 21 H 3.938806 3.035726 5.465842 4.711566 5.425680 22 H 4.016846 2.698826 4.774948 4.481261 5.901136 23 H 2.408791 3.200946 6.460874 5.069668 5.858987 24 H 2.465202 1.007228 8.440178 7.984486 9.103430 25 H 3.171312 1.006527 6.869269 6.594779 7.777717 16 17 18 19 20 16 H 0.000000 17 H 3.684226 0.000000 18 H 2.543510 1.752043 0.000000 19 H 4.232212 2.492720 3.077766 0.000000 20 H 3.163757 3.062488 2.548224 1.764352 0.000000 21 H 4.494988 3.188505 2.520771 3.063411 2.509903 22 H 5.273830 2.600361 3.021938 2.496078 3.066016 23 H 5.567843 4.600902 4.405556 2.733153 2.464848 24 H 8.353060 6.258646 6.262588 5.597798 5.769741 25 H 6.956487 4.648326 4.694103 4.434833 4.652857 21 22 23 24 25 21 H 0.000000 22 H 1.773382 0.000000 23 H 2.661534 2.951515 0.000000 24 H 3.886651 3.679166 3.976142 0.000000 25 H 2.541204 2.163169 3.521952 1.713458 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.567155 -0.364245 0.014466 2 8 0 -4.332167 -0.095700 0.907630 3 8 0 -3.750318 -1.489796 -0.726405 4 6 0 -2.329614 0.488810 -0.341331 5 7 0 -2.371077 1.821284 0.236884 6 6 0 -1.054507 -0.251371 0.124144 7 6 0 0.235556 0.396630 -0.384290 8 6 0 1.489087 -0.232594 0.228846 9 7 0 2.688145 0.370484 -0.339493 10 6 0 3.994007 0.004929 -0.025482 11 8 0 4.945099 0.731771 -0.273708 12 7 0 4.146152 -1.260855 0.507530 13 1 0 -3.059406 -1.562279 -1.407907 14 1 0 -2.295608 0.601487 -1.434762 15 1 0 -3.129809 2.352184 -0.187947 16 1 0 -2.638149 1.733782 1.217271 17 1 0 -1.098109 -1.305003 -0.185434 18 1 0 -1.064152 -0.264201 1.223550 19 1 0 0.297280 0.306958 -1.476992 20 1 0 0.201638 1.467785 -0.151748 21 1 0 1.450897 -0.129697 1.327109 22 1 0 1.495474 -1.307599 0.002178 23 1 0 2.634687 1.362279 -0.532033 24 1 0 5.072239 -1.458285 0.850887 25 1 0 3.385322 -1.736942 0.963133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6250284 0.2637927 0.2505937 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.1834470728 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.409917126 A.U. after 12 cycles Convg = 0.3989D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002692272 RMS 0.000619782 Step number 25 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 1.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00171 0.00204 0.00231 0.00273 0.00307 Eigenvalues --- 0.00373 0.01080 0.01987 0.02793 0.03072 Eigenvalues --- 0.03185 0.03310 0.03473 0.03616 0.04435 Eigenvalues --- 0.04578 0.04744 0.04783 0.04936 0.05089 Eigenvalues --- 0.05682 0.05986 0.06758 0.08256 0.08771 Eigenvalues --- 0.09471 0.12148 0.12666 0.12789 0.14801 Eigenvalues --- 0.15838 0.15911 0.16151 0.16317 0.16533 Eigenvalues --- 0.18907 0.19824 0.21608 0.22052 0.22430 Eigenvalues --- 0.23528 0.24955 0.26109 0.27684 0.27841 Eigenvalues --- 0.28944 0.30892 0.33781 0.34067 0.34296 Eigenvalues --- 0.34311 0.34339 0.34399 0.34500 0.34782 Eigenvalues --- 0.36558 0.40403 0.44104 0.45167 0.48548 Eigenvalues --- 0.53244 0.58452 0.61327 0.61352 0.68444 Eigenvalues --- 0.74927 0.86936 1.00673 1.347641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.267 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01646462 RMS(Int)= 0.00034725 Iteration 2 RMS(Cart)= 0.00032400 RMS(Int)= 0.00009683 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009683 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27953 -0.00108 0.00000 0.00011 0.00011 2.27964 R2 2.56982 0.00047 0.00000 -0.00023 -0.00023 2.56959 R3 2.91888 -0.00122 0.00000 0.00054 0.00054 2.91942 R4 1.83902 -0.00121 0.00000 -0.00006 -0.00006 1.83897 R5 2.74599 0.00185 0.00000 -0.00176 -0.00176 2.74422 R6 2.92171 0.00079 0.00000 -0.00009 -0.00009 2.92162 R7 2.07822 0.00034 0.00000 0.00005 0.00005 2.07827 R8 1.92531 0.00034 0.00000 -0.00003 -0.00003 1.92527 R9 1.92728 0.00105 0.00000 -0.00041 -0.00041 1.92688 R10 2.89237 0.00035 0.00000 -0.00042 -0.00042 2.89196 R11 2.07688 -0.00004 0.00000 -0.00023 -0.00023 2.07665 R12 2.07780 -0.00003 0.00000 0.00028 0.00028 2.07807 R13 2.89270 0.00013 0.00000 0.00042 0.00042 2.89312 R14 2.07513 0.00007 0.00000 -0.00005 -0.00005 2.07508 R15 2.07233 -0.00023 0.00000 0.00013 0.00013 2.07246 R16 2.75437 -0.00065 0.00000 -0.00132 -0.00132 2.75306 R17 2.08575 0.00023 0.00000 0.00007 0.00007 2.08582 R18 2.07617 -0.00002 0.00000 -0.00015 -0.00015 2.07602 R19 2.63039 -0.00269 0.00000 -0.00117 -0.00117 2.62922 R20 1.91188 0.00084 0.00000 -0.00124 -0.00124 1.91064 R21 2.31018 0.00201 0.00000 -0.00085 -0.00085 2.30933 R22 2.61128 0.00037 0.00000 0.00432 0.00432 2.61560 R23 1.90339 0.00177 0.00000 0.00012 0.00012 1.90351 R24 1.90206 0.00178 0.00000 0.00035 0.00035 1.90241 A1 2.09697 0.00050 0.00000 -0.00028 -0.00028 2.09670 A2 2.16003 -0.00165 0.00000 0.00114 0.00114 2.16117 A3 2.02587 0.00115 0.00000 -0.00088 -0.00088 2.02499 A4 1.92574 -0.00045 0.00000 0.00048 0.00048 1.92623 A5 1.97350 -0.00128 0.00000 0.00207 0.00207 1.97557 A6 1.90395 0.00115 0.00000 -0.00205 -0.00205 1.90189 A7 1.88639 0.00007 0.00000 0.00007 0.00007 1.88647 A8 1.92062 0.00021 0.00000 -0.00048 -0.00048 1.92013 A9 1.87817 0.00058 0.00000 -0.00122 -0.00122 1.87696 A10 1.89957 -0.00074 0.00000 0.00168 0.00168 1.90125 A11 1.91044 0.00001 0.00000 0.00083 0.00082 1.91127 A12 1.88736 -0.00084 0.00000 0.00189 0.00189 1.88925 A13 1.82402 0.00052 0.00000 -0.00044 -0.00044 1.82358 A14 1.97407 -0.00080 0.00000 0.00191 0.00190 1.97598 A15 1.91924 0.00022 0.00000 0.00039 0.00039 1.91963 A16 1.87484 0.00052 0.00000 -0.00158 -0.00158 1.87326 A17 1.92383 0.00002 0.00000 0.00040 0.00040 1.92423 A18 1.92248 -0.00002 0.00000 0.00004 0.00004 1.92253 A19 1.84431 0.00014 0.00000 -0.00143 -0.00143 1.84288 A20 1.96398 0.00028 0.00000 -0.00106 -0.00106 1.96292 A21 1.92128 -0.00016 0.00000 0.00020 0.00020 1.92148 A22 1.89339 -0.00004 0.00000 0.00073 0.00073 1.89412 A23 1.89544 -0.00001 0.00000 -0.00018 -0.00018 1.89526 A24 1.91973 -0.00017 0.00000 0.00011 0.00011 1.91985 A25 1.86764 0.00010 0.00000 0.00026 0.00026 1.86791 A26 1.92560 0.00012 0.00000 0.00077 0.00077 1.92637 A27 1.90912 -0.00007 0.00000 -0.00128 -0.00128 1.90784 A28 1.90110 0.00019 0.00000 0.00040 0.00040 1.90149 A29 1.95831 -0.00004 0.00000 -0.00049 -0.00049 1.95782 A30 1.89613 -0.00019 0.00000 0.00015 0.00015 1.89628 A31 1.87204 -0.00002 0.00000 0.00048 0.00048 1.87252 A32 2.18358 0.00048 0.00000 0.00505 0.00488 2.18846 A33 2.02233 0.00015 0.00000 0.00588 0.00569 2.02803 A34 1.92832 -0.00029 0.00000 0.00654 0.00635 1.93466 A35 2.12696 -0.00045 0.00000 0.00084 0.00084 2.12779 A36 2.01626 0.00099 0.00000 -0.00179 -0.00179 2.01447 A37 2.13801 -0.00054 0.00000 0.00085 0.00085 2.13886 A38 1.99575 -0.00024 0.00000 -0.00805 -0.00857 1.98718 A39 2.12310 -0.00005 0.00000 -0.01186 -0.01237 2.11073 A40 2.03530 -0.00011 0.00000 -0.00897 -0.00960 2.02571 D1 3.13365 -0.00035 0.00000 -0.00687 -0.00687 3.12678 D2 -0.03385 -0.00037 0.00000 -0.00763 -0.00763 -0.04148 D3 -0.28196 -0.00015 0.00000 -0.00463 -0.00463 -0.28659 D4 1.86120 0.00007 0.00000 -0.00533 -0.00533 1.85587 D5 -2.35917 -0.00014 0.00000 -0.00442 -0.00443 -2.36359 D6 2.88658 -0.00018 0.00000 -0.00381 -0.00381 2.88276 D7 -1.25345 0.00005 0.00000 -0.00451 -0.00452 -1.25797 D8 0.80937 -0.00016 0.00000 -0.00361 -0.00361 0.80576 D9 -1.16379 0.00014 0.00000 0.01578 0.01578 -1.14801 D10 0.81346 0.00032 0.00000 0.01667 0.01667 0.83013 D11 2.98553 -0.00060 0.00000 0.01734 0.01734 3.00287 D12 -1.32041 -0.00042 0.00000 0.01823 0.01824 -1.30217 D13 0.91817 -0.00016 0.00000 0.01630 0.01630 0.93447 D14 2.89541 0.00002 0.00000 0.01720 0.01720 2.91261 D15 2.97590 0.00036 0.00000 -0.00532 -0.00532 2.97058 D16 0.81683 0.00074 0.00000 -0.00751 -0.00751 0.80932 D17 -1.18212 0.00019 0.00000 -0.00516 -0.00516 -1.18728 D18 -1.13278 -0.00033 0.00000 -0.00444 -0.00444 -1.13722 D19 2.99133 0.00005 0.00000 -0.00663 -0.00663 2.98470 D20 0.99238 -0.00051 0.00000 -0.00428 -0.00428 0.98810 D21 0.92137 0.00005 0.00000 -0.00520 -0.00520 0.91618 D22 -1.23770 0.00043 0.00000 -0.00738 -0.00738 -1.24509 D23 3.04654 -0.00013 0.00000 -0.00504 -0.00504 3.04150 D24 3.01127 0.00014 0.00000 -0.00579 -0.00579 3.00547 D25 -1.15507 0.00019 0.00000 -0.00660 -0.00660 -1.16168 D26 0.88314 0.00019 0.00000 -0.00575 -0.00575 0.87739 D27 -1.11537 -0.00014 0.00000 -0.00360 -0.00360 -1.11897 D28 1.00148 -0.00008 0.00000 -0.00441 -0.00441 0.99707 D29 3.03969 -0.00008 0.00000 -0.00356 -0.00356 3.03613 D30 0.91309 0.00002 0.00000 -0.00508 -0.00508 0.90800 D31 3.02993 0.00008 0.00000 -0.00589 -0.00589 3.02404 D32 -1.21504 0.00008 0.00000 -0.00504 -0.00504 -1.22009 D33 3.08937 -0.00001 0.00000 -0.00190 -0.00190 3.08747 D34 -1.03158 -0.00003 0.00000 -0.00287 -0.00287 -1.03445 D35 1.00951 0.00003 0.00000 -0.00279 -0.00279 1.00672 D36 0.95784 0.00002 0.00000 -0.00133 -0.00133 0.95651 D37 3.12008 0.00001 0.00000 -0.00230 -0.00230 3.11778 D38 -1.12201 0.00006 0.00000 -0.00222 -0.00222 -1.12423 D39 -1.08069 0.00001 0.00000 -0.00160 -0.00160 -1.08230 D40 1.08155 -0.00001 0.00000 -0.00257 -0.00257 1.07897 D41 3.12264 0.00004 0.00000 -0.00249 -0.00249 3.12014 D42 -3.11189 0.00014 0.00000 0.01719 0.01720 -3.09468 D43 0.64536 -0.00039 0.00000 -0.01767 -0.01769 0.62767 D44 1.03776 0.00017 0.00000 0.01862 0.01863 1.05639 D45 -1.48818 -0.00036 0.00000 -0.01624 -0.01626 -1.50444 D46 -1.02902 0.00034 0.00000 0.01822 0.01824 -1.01078 D47 2.72823 -0.00020 0.00000 -0.01663 -0.01665 2.71158 D48 -2.83120 -0.00054 0.00000 -0.02566 -0.02568 -2.85688 D49 0.37593 -0.00052 0.00000 -0.02396 -0.02398 0.35195 D50 -0.27760 0.00009 0.00000 0.00746 0.00748 -0.27011 D51 2.92954 0.00011 0.00000 0.00916 0.00918 2.93872 D52 -2.99490 0.00015 0.00000 0.01585 0.01570 -2.97920 D53 -0.39570 -0.00066 0.00000 -0.04237 -0.04222 -0.43792 D54 0.21269 0.00017 0.00000 0.01756 0.01741 0.23010 D55 2.81190 -0.00065 0.00000 -0.04066 -0.04051 2.77139 Item Value Threshold Converged? Maximum Force 0.002692 0.002500 NO RMS Force 0.000620 0.001667 YES Maximum Displacement 0.109518 0.010000 NO RMS Displacement 0.016461 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206336 0.000000 3 O 1.359770 2.225105 0.000000 4 C 1.544889 2.432448 2.465558 0.000000 5 N 2.502502 2.827444 3.713568 1.452181 0.000000 6 C 2.515923 3.370328 3.085810 1.546056 2.456835 7 C 3.897783 4.772167 4.419971 2.568575 3.038183 8 C 5.059837 5.857169 5.470357 3.927915 4.371831 9 N 6.306586 7.143178 6.709326 5.020685 5.298209 10 C 7.568670 8.377656 7.912862 6.352024 6.630845 11 O 8.588236 9.393647 8.978653 7.283359 7.428073 12 N 7.773642 8.556575 7.988124 6.759459 7.213568 13 H 1.927939 3.022035 0.973140 2.423869 3.822490 14 H 2.156644 3.183135 2.642233 1.099772 2.069068 15 H 2.753813 2.933523 3.923882 2.033447 1.018811 16 H 2.600396 2.528298 3.933410 2.018852 1.019659 17 H 2.644630 3.612588 2.710828 2.181589 3.400310 18 H 2.780877 3.283413 3.541754 2.147655 2.647154 19 H 4.196570 5.224928 4.486215 2.872631 3.523948 20 H 4.194806 4.915735 4.966838 2.720799 2.630027 21 H 5.188904 5.791341 5.755720 4.175343 4.420195 22 H 5.144892 6.010904 5.296768 4.240106 4.978010 23 H 6.461845 7.266848 6.990334 5.046719 5.094849 24 H 8.742076 9.492444 8.957154 7.743630 8.154353 25 H 7.147144 7.876308 7.346091 6.269916 6.794502 6 7 8 9 10 6 C 0.000000 7 C 1.530358 0.000000 8 C 2.544914 1.530972 0.000000 9 N 3.821299 2.453413 1.456855 0.000000 10 C 5.057529 3.796558 2.530999 1.391323 0.000000 11 O 6.094887 4.724393 3.626558 2.286223 1.222042 12 N 5.307843 4.338723 2.861852 2.346245 1.384118 13 H 2.848836 3.967296 5.018701 6.158058 7.355082 14 H 2.168684 2.749434 4.220182 5.111159 6.474859 15 H 3.344468 3.907255 5.314535 6.160616 7.516679 16 H 2.755747 3.543158 4.661395 5.702314 6.957504 17 H 1.098914 2.171122 2.831914 4.142676 5.258415 18 H 1.099670 2.170451 2.737037 4.111664 5.218877 19 H 2.168503 1.098085 2.149785 2.648298 3.978021 20 H 2.147377 1.096700 2.166816 2.725775 4.071773 21 H 2.781002 2.163296 1.103771 2.134148 2.892859 22 H 2.760747 2.154762 1.098583 2.086351 2.819251 23 H 4.081059 2.590386 2.108370 1.011067 1.989803 24 H 6.283290 5.322929 3.835676 3.227805 2.014500 25 H 4.755422 4.036201 2.526171 2.569776 2.088513 11 12 13 14 15 11 O 0.000000 12 N 2.286741 0.000000 13 H 8.396538 7.463052 0.000000 14 H 7.334391 6.982655 2.289728 0.000000 15 H 8.258526 8.159198 4.095359 2.309941 0.000000 16 H 7.794924 7.431951 4.240122 2.904751 1.611616 17 H 6.374753 5.285514 2.334718 2.579300 4.183446 18 H 6.280338 5.347282 3.558392 3.054868 3.613609 19 H 4.811056 4.601839 3.837534 2.616351 4.213950 20 H 4.811257 4.843188 4.622077 2.934114 3.457876 21 H 3.954013 3.039523 5.474539 4.710604 5.421285 22 H 4.012022 2.693462 4.783037 4.487343 5.905531 23 H 2.413725 3.204671 6.454935 5.068008 5.877435 24 H 2.461586 1.007294 8.443717 7.985406 9.107156 25 H 3.164535 1.006712 6.893889 6.605250 7.772412 16 17 18 19 20 16 H 0.000000 17 H 3.675731 0.000000 18 H 2.528628 1.751113 0.000000 19 H 4.231572 2.491385 3.077602 0.000000 20 H 3.157848 3.062737 2.550779 1.764557 0.000000 21 H 4.471400 3.191123 2.517432 3.062811 2.508183 22 H 5.256762 2.600242 3.015205 2.497274 3.066423 23 H 5.566091 4.599681 4.410856 2.725570 2.469660 24 H 8.333282 6.255908 6.257487 5.592993 5.768947 25 H 6.922282 4.658315 4.680344 4.444506 4.645226 21 22 23 24 25 21 H 0.000000 22 H 1.773662 0.000000 23 H 2.669516 2.950585 0.000000 24 H 3.888952 3.675261 3.975246 0.000000 25 H 2.522683 2.176178 3.516746 1.708575 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.565147 -0.367969 0.009813 2 8 0 -4.330028 -0.113424 0.907259 3 8 0 -3.744416 -1.485733 -0.743473 4 6 0 -2.331029 0.493527 -0.338701 5 7 0 -2.376101 1.821063 0.248193 6 6 0 -1.054743 -0.246437 0.123722 7 6 0 0.235563 0.402497 -0.382231 8 6 0 1.487568 -0.224623 0.236705 9 7 0 2.688261 0.375538 -0.329483 10 6 0 3.994371 0.002139 -0.028769 11 8 0 4.948834 0.715709 -0.299336 12 7 0 4.140291 -1.261054 0.517887 13 1 0 -3.058227 -1.544411 -1.431007 14 1 0 -2.296995 0.615074 -1.431205 15 1 0 -3.145547 2.348283 -0.161648 16 1 0 -2.627014 1.726843 1.231996 17 1 0 -1.097898 -1.299692 -0.186768 18 1 0 -1.065225 -0.261800 1.223235 19 1 0 0.301162 0.310119 -1.474455 20 1 0 0.200022 1.474216 -0.152219 21 1 0 1.445543 -0.116313 1.334345 22 1 0 1.494515 -1.300549 0.014851 23 1 0 2.636129 1.362586 -0.542268 24 1 0 5.067556 -1.451288 0.862316 25 1 0 3.384217 -1.699120 1.017805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6201309 0.2637772 0.2507816 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.1840875890 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.409990013 A.U. after 11 cycles Convg = 0.8855D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003202750 RMS 0.000721629 Step number 26 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.70D+00 RLast= 1.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00191 0.00215 0.00231 0.00279 0.00314 Eigenvalues --- 0.00376 0.00626 0.02002 0.02810 0.03092 Eigenvalues --- 0.03183 0.03386 0.03479 0.03568 0.04429 Eigenvalues --- 0.04579 0.04730 0.04782 0.04940 0.05084 Eigenvalues --- 0.05682 0.05988 0.06749 0.08249 0.08758 Eigenvalues --- 0.09489 0.12140 0.12684 0.12811 0.14911 Eigenvalues --- 0.15846 0.15912 0.16158 0.16319 0.16538 Eigenvalues --- 0.18853 0.19829 0.21659 0.22052 0.22393 Eigenvalues --- 0.23633 0.24964 0.26096 0.27674 0.27841 Eigenvalues --- 0.29062 0.30778 0.33427 0.34067 0.34296 Eigenvalues --- 0.34314 0.34334 0.34403 0.34493 0.34694 Eigenvalues --- 0.36289 0.40134 0.44105 0.45203 0.47556 Eigenvalues --- 0.52926 0.58511 0.61195 0.61353 0.68289 Eigenvalues --- 0.75253 0.84682 1.00202 1.207221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.274 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03558893 RMS(Int)= 0.00209916 Iteration 2 RMS(Cart)= 0.00197288 RMS(Int)= 0.00058563 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00058561 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00058561 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27964 -0.00124 0.00000 0.00015 0.00015 2.27980 R2 2.56959 0.00064 0.00000 -0.00045 -0.00045 2.56915 R3 2.91942 -0.00136 0.00000 -0.00010 -0.00010 2.91931 R4 1.83897 -0.00118 0.00000 -0.00082 -0.00082 1.83815 R5 2.74422 0.00226 0.00000 -0.00232 -0.00232 2.74190 R6 2.92162 0.00076 0.00000 0.00061 0.00061 2.92223 R7 2.07827 0.00037 0.00000 0.00035 0.00035 2.07862 R8 1.92527 0.00038 0.00000 -0.00004 -0.00004 1.92523 R9 1.92688 0.00120 0.00000 -0.00040 -0.00040 1.92647 R10 2.89196 0.00044 0.00000 -0.00057 -0.00057 2.89139 R11 2.07665 -0.00002 0.00000 -0.00059 -0.00059 2.07606 R12 2.07807 -0.00007 0.00000 0.00039 0.00039 2.07846 R13 2.89312 0.00009 0.00000 0.00108 0.00108 2.89420 R14 2.07508 0.00009 0.00000 -0.00003 -0.00003 2.07505 R15 2.07246 -0.00026 0.00000 0.00006 0.00006 2.07252 R16 2.75306 -0.00065 0.00000 -0.00433 -0.00433 2.74873 R17 2.08582 0.00028 0.00000 0.00049 0.00049 2.08632 R18 2.07602 -0.00005 0.00000 -0.00041 -0.00041 2.07561 R19 2.62922 -0.00320 0.00000 -0.00608 -0.00608 2.62314 R20 1.91064 0.00117 0.00000 -0.00288 -0.00288 1.90776 R21 2.30933 0.00243 0.00000 -0.00105 -0.00105 2.30828 R22 2.61560 0.00016 0.00000 0.01085 0.01085 2.62645 R23 1.90351 0.00213 0.00000 0.00120 0.00120 1.90471 R24 1.90241 0.00212 0.00000 0.00193 0.00193 1.90434 A1 2.09670 0.00063 0.00000 -0.00034 -0.00034 2.09636 A2 2.16117 -0.00191 0.00000 0.00089 0.00089 2.16205 A3 2.02499 0.00129 0.00000 -0.00065 -0.00066 2.02434 A4 1.92623 -0.00050 0.00000 0.00040 0.00040 1.92663 A5 1.97557 -0.00150 0.00000 0.00256 0.00256 1.97813 A6 1.90189 0.00138 0.00000 -0.00412 -0.00412 1.89777 A7 1.88647 0.00007 0.00000 0.00135 0.00135 1.88781 A8 1.92013 0.00023 0.00000 -0.00004 -0.00004 1.92010 A9 1.87696 0.00070 0.00000 -0.00131 -0.00131 1.87565 A10 1.90125 -0.00090 0.00000 0.00169 0.00169 1.90294 A11 1.91127 -0.00004 0.00000 0.00177 0.00177 1.91304 A12 1.88925 -0.00099 0.00000 0.00225 0.00225 1.89150 A13 1.82358 0.00061 0.00000 0.00048 0.00047 1.82405 A14 1.97598 -0.00103 0.00000 0.00271 0.00271 1.97868 A15 1.91963 0.00024 0.00000 -0.00028 -0.00028 1.91935 A16 1.87326 0.00065 0.00000 -0.00181 -0.00181 1.87145 A17 1.92423 0.00009 0.00000 0.00003 0.00002 1.92425 A18 1.92253 -0.00002 0.00000 0.00008 0.00008 1.92261 A19 1.84288 0.00015 0.00000 -0.00103 -0.00103 1.84185 A20 1.96292 0.00038 0.00000 -0.00224 -0.00224 1.96068 A21 1.92148 -0.00021 0.00000 0.00012 0.00012 1.92160 A22 1.89412 -0.00008 0.00000 0.00157 0.00157 1.89569 A23 1.89526 -0.00003 0.00000 -0.00023 -0.00023 1.89504 A24 1.91985 -0.00019 0.00000 0.00016 0.00016 1.92001 A25 1.86791 0.00012 0.00000 0.00075 0.00075 1.86865 A26 1.92637 0.00007 0.00000 0.00201 0.00201 1.92838 A27 1.90784 -0.00004 0.00000 -0.00318 -0.00318 1.90467 A28 1.90149 0.00026 0.00000 0.00216 0.00216 1.90365 A29 1.95782 -0.00001 0.00000 -0.00125 -0.00125 1.95658 A30 1.89628 -0.00022 0.00000 -0.00033 -0.00034 1.89594 A31 1.87252 -0.00005 0.00000 0.00068 0.00068 1.87320 A32 2.18846 0.00044 0.00000 0.01355 0.01217 2.20063 A33 2.02803 0.00016 0.00000 0.01602 0.01455 2.04257 A34 1.93466 -0.00032 0.00000 0.01708 0.01559 1.95025 A35 2.12779 -0.00046 0.00000 0.00233 0.00233 2.13012 A36 2.01447 0.00109 0.00000 -0.00408 -0.00408 2.01039 A37 2.13886 -0.00063 0.00000 0.00152 0.00152 2.14038 A38 1.98718 -0.00031 0.00000 -0.02208 -0.02493 1.96225 A39 2.11073 0.00008 0.00000 -0.03052 -0.03325 2.07748 A40 2.02571 -0.00014 0.00000 -0.02441 -0.02813 1.99758 D1 3.12678 -0.00026 0.00000 -0.02294 -0.02294 3.10384 D2 -0.04148 -0.00028 0.00000 -0.02683 -0.02683 -0.06830 D3 -0.28659 -0.00015 0.00000 -0.01564 -0.01564 -0.30223 D4 1.85587 0.00012 0.00000 -0.01696 -0.01696 1.83891 D5 -2.36359 -0.00015 0.00000 -0.01647 -0.01647 -2.38007 D6 2.88276 -0.00017 0.00000 -0.01157 -0.01157 2.87120 D7 -1.25797 0.00010 0.00000 -0.01288 -0.01288 -1.27085 D8 0.80576 -0.00017 0.00000 -0.01240 -0.01240 0.79336 D9 -1.14801 0.00017 0.00000 0.01989 0.01989 -1.12811 D10 0.83013 0.00035 0.00000 0.02255 0.02255 0.85268 D11 3.00287 -0.00073 0.00000 0.02347 0.02347 3.02634 D12 -1.30217 -0.00055 0.00000 0.02612 0.02613 -1.27605 D13 0.93447 -0.00018 0.00000 0.02224 0.02223 0.95671 D14 2.91261 0.00000 0.00000 0.02489 0.02489 2.93750 D15 2.97058 0.00043 0.00000 -0.00325 -0.00325 2.96733 D16 0.80932 0.00086 0.00000 -0.00504 -0.00504 0.80428 D17 -1.18728 0.00021 0.00000 -0.00271 -0.00271 -1.18999 D18 -1.13722 -0.00037 0.00000 -0.00287 -0.00287 -1.14009 D19 2.98470 0.00007 0.00000 -0.00466 -0.00465 2.98004 D20 0.98810 -0.00059 0.00000 -0.00232 -0.00232 0.98578 D21 0.91618 0.00007 0.00000 -0.00349 -0.00348 0.91269 D22 -1.24509 0.00051 0.00000 -0.00527 -0.00527 -1.25036 D23 3.04150 -0.00015 0.00000 -0.00294 -0.00294 3.03856 D24 3.00547 0.00018 0.00000 -0.00436 -0.00436 3.00111 D25 -1.16168 0.00025 0.00000 -0.00608 -0.00608 -1.16776 D26 0.87739 0.00023 0.00000 -0.00420 -0.00420 0.87318 D27 -1.11897 -0.00018 0.00000 -0.00273 -0.00273 -1.12170 D28 0.99707 -0.00011 0.00000 -0.00445 -0.00445 0.99261 D29 3.03613 -0.00013 0.00000 -0.00257 -0.00257 3.03356 D30 0.90800 0.00005 0.00000 -0.00392 -0.00392 0.90408 D31 3.02404 0.00012 0.00000 -0.00564 -0.00564 3.01840 D32 -1.22009 0.00010 0.00000 -0.00376 -0.00376 -1.22385 D33 3.08747 -0.00002 0.00000 -0.00040 -0.00040 3.08707 D34 -1.03445 -0.00002 0.00000 -0.00278 -0.00278 -1.03723 D35 1.00672 0.00005 0.00000 -0.00253 -0.00253 1.00419 D36 0.95651 0.00001 0.00000 0.00108 0.00108 0.95759 D37 3.11778 0.00001 0.00000 -0.00131 -0.00131 3.11647 D38 -1.12423 0.00008 0.00000 -0.00106 -0.00106 -1.12529 D39 -1.08230 -0.00000 0.00000 0.00022 0.00022 -1.08208 D40 1.07897 -0.00000 0.00000 -0.00217 -0.00217 1.07680 D41 3.12014 0.00007 0.00000 -0.00192 -0.00192 3.11822 D42 -3.09468 0.00012 0.00000 0.04622 0.04633 -3.04836 D43 0.62767 -0.00034 0.00000 -0.05314 -0.05324 0.57443 D44 1.05639 0.00014 0.00000 0.04972 0.04983 1.10622 D45 -1.50444 -0.00033 0.00000 -0.04963 -0.04974 -1.55418 D46 -1.01078 0.00034 0.00000 0.04985 0.04996 -0.96082 D47 2.71158 -0.00012 0.00000 -0.04950 -0.04961 2.66197 D48 -2.85688 -0.00053 0.00000 -0.07504 -0.07517 -2.93205 D49 0.35195 -0.00050 0.00000 -0.07136 -0.07148 0.28047 D50 -0.27011 0.00003 0.00000 0.01964 0.01976 -0.25035 D51 2.93872 0.00006 0.00000 0.02332 0.02345 2.96217 D52 -2.97920 0.00006 0.00000 0.03308 0.03197 -2.94723 D53 -0.43792 -0.00062 0.00000 -0.10470 -0.10359 -0.54150 D54 0.23010 0.00009 0.00000 0.03675 0.03564 0.26575 D55 2.77139 -0.00059 0.00000 -0.10102 -0.09991 2.67147 Item Value Threshold Converged? Maximum Force 0.003203 0.002500 NO RMS Force 0.000722 0.001667 YES Maximum Displacement 0.256534 0.010000 NO RMS Displacement 0.035644 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206416 0.000000 3 O 1.359535 2.224749 0.000000 4 C 1.544833 2.433030 2.464813 0.000000 5 N 2.503546 2.833041 3.712040 1.450952 0.000000 6 C 2.512435 3.360147 3.087918 1.546379 2.456080 7 C 3.896170 4.766764 4.419622 2.570884 3.042089 8 C 5.054447 5.842747 5.470394 3.928452 4.372564 9 N 6.302894 7.132737 6.707953 5.023136 5.303126 10 C 7.563163 8.369205 7.903213 6.353870 6.643519 11 O 8.586954 9.397916 8.962510 7.289506 7.456594 12 N 7.756948 8.529122 7.974471 6.753110 7.212277 13 H 1.927665 3.021418 0.972708 2.423887 3.817204 14 H 2.157740 3.188338 2.638421 1.099956 2.067179 15 H 2.747742 2.930564 3.915369 2.033558 1.018787 16 H 2.612869 2.547474 3.944434 2.019183 1.019447 17 H 2.637510 3.596101 2.712087 2.181436 3.398689 18 H 2.776723 3.267746 3.547001 2.146713 2.644069 19 H 4.196991 5.224280 4.483642 2.878306 3.533084 20 H 4.196569 4.917356 4.967344 2.723513 2.636423 21 H 5.180041 5.770649 5.756083 4.170883 4.413162 22 H 5.137956 5.991815 5.297427 4.241507 4.978443 23 H 6.461873 7.269884 6.982665 5.050287 5.111473 24 H 8.730835 9.470835 8.950674 7.739177 8.152565 25 H 7.157267 7.857934 7.387931 6.281377 6.779474 6 7 8 9 10 6 C 0.000000 7 C 1.530057 0.000000 8 C 2.543237 1.531546 0.000000 9 N 3.819209 2.453744 1.454564 0.000000 10 C 5.056323 3.795725 2.533993 1.388105 0.000000 11 O 6.097584 4.725129 3.633719 2.284347 1.221487 12 N 5.298204 4.334308 2.857821 2.345342 1.389859 13 H 2.869848 3.980554 5.041595 6.175198 7.361968 14 H 2.170354 2.752713 4.224255 5.117479 6.473528 15 H 3.345850 3.920489 5.323104 6.177988 7.539290 16 H 2.743645 3.529667 4.639934 5.683590 6.951223 17 H 1.098602 2.170641 2.830829 4.140004 5.249296 18 H 1.099874 2.170397 2.733099 4.107097 5.224771 19 H 2.168312 1.098071 2.150108 2.649916 3.964086 20 H 2.148302 1.096730 2.167462 2.727035 4.080514 21 H 2.777474 2.161648 1.104032 2.131471 2.915413 22 H 2.759347 2.156695 1.098367 2.083960 2.807907 23 H 4.082539 2.588535 2.114159 1.009544 1.996040 24 H 6.277543 5.316636 3.830983 3.215031 2.004144 25 H 4.767202 4.046168 2.527358 2.560544 2.075235 11 12 13 14 15 11 O 0.000000 12 N 2.292336 0.000000 13 H 8.387902 7.476255 0.000000 14 H 7.328494 6.980094 2.275638 0.000000 15 H 8.297415 8.166430 4.079997 2.317033 0.000000 16 H 7.811056 7.406905 4.248148 2.906087 1.611724 17 H 6.361376 5.271556 2.366944 2.582749 4.183292 18 H 6.300123 5.337041 3.585303 3.055220 3.607267 19 H 4.785466 4.593862 3.843066 2.624554 4.237238 20 H 4.831172 4.844223 4.628935 2.934350 3.474482 21 H 3.994036 3.044627 5.500089 4.709322 5.418002 22 H 3.995435 2.678917 4.813158 4.494866 5.913146 23 H 2.424686 3.212674 6.453786 5.063699 5.905458 24 H 2.448850 1.007929 8.463435 7.982463 9.112880 25 H 3.144843 1.007731 6.978268 6.636307 7.766597 16 17 18 19 20 16 H 0.000000 17 H 3.665338 0.000000 18 H 2.510464 1.750344 0.000000 19 H 4.225993 2.489477 3.077412 0.000000 20 H 3.146478 3.063018 2.553493 1.765058 0.000000 21 H 4.440309 3.190463 2.511207 3.061677 2.505429 22 H 5.235860 2.599662 3.009232 2.499714 3.067883 23 H 5.567567 4.593653 4.422738 2.705492 2.478990 24 H 8.309190 6.248777 6.253494 5.580822 5.764906 25 H 6.870408 4.696431 4.665581 4.478762 4.630454 21 22 23 24 25 21 H 0.000000 22 H 1.774142 0.000000 23 H 2.692157 2.946098 0.000000 24 H 3.896201 3.666308 3.970163 0.000000 25 H 2.481275 2.225066 3.504179 1.694798 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.560222 -0.376019 -0.000955 2 8 0 -4.320824 -0.149859 0.907767 3 8 0 -3.735286 -1.477097 -0.778975 4 6 0 -2.333138 0.500895 -0.335318 5 7 0 -2.387708 1.819656 0.267303 6 6 0 -1.054663 -0.238172 0.123559 7 6 0 0.236190 0.418471 -0.369993 8 6 0 1.485024 -0.210394 0.254966 9 7 0 2.688675 0.392632 -0.295795 10 6 0 3.993657 -0.003059 -0.036398 11 8 0 4.954166 0.678192 -0.360973 12 7 0 4.127182 -1.262749 0.535494 13 1 0 -3.066830 -1.502811 -1.485137 14 1 0 -2.296395 0.637626 -1.426124 15 1 0 -3.171343 2.341365 -0.122137 16 1 0 -2.617650 1.712524 1.254684 17 1 0 -1.093302 -1.288540 -0.196067 18 1 0 -1.070328 -0.264145 1.223015 19 1 0 0.310022 0.331718 -1.462138 20 1 0 0.196894 1.488802 -0.134061 21 1 0 1.432472 -0.104961 1.352695 22 1 0 1.496530 -1.285367 0.029775 23 1 0 2.637470 1.367881 -0.551622 24 1 0 5.062163 -1.436257 0.869601 25 1 0 3.397717 -1.604838 1.140784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6088397 0.2638350 0.2512512 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.2429809496 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.410165379 A.U. after 12 cycles Convg = 0.5952D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003516391 RMS 0.000841340 Step number 27 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 2.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00177 0.00229 0.00249 0.00272 0.00371 Eigenvalues --- 0.00487 0.00586 0.02096 0.02833 0.03079 Eigenvalues --- 0.03187 0.03490 0.03508 0.03617 0.04433 Eigenvalues --- 0.04572 0.04711 0.04789 0.04945 0.05089 Eigenvalues --- 0.05678 0.05992 0.06728 0.08231 0.08769 Eigenvalues --- 0.09523 0.12124 0.12710 0.12825 0.15211 Eigenvalues --- 0.15845 0.15908 0.16160 0.16335 0.16535 Eigenvalues --- 0.18765 0.19824 0.21703 0.22053 0.22330 Eigenvalues --- 0.23723 0.24978 0.26086 0.27667 0.27841 Eigenvalues --- 0.29128 0.30671 0.33109 0.34068 0.34295 Eigenvalues --- 0.34316 0.34322 0.34407 0.34490 0.34657 Eigenvalues --- 0.36078 0.39931 0.44102 0.45405 0.46644 Eigenvalues --- 0.52888 0.58788 0.61186 0.61362 0.68242 Eigenvalues --- 0.75224 0.83146 0.99751 1.156111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.249 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01799351 RMS(Int)= 0.00039516 Iteration 2 RMS(Cart)= 0.00041226 RMS(Int)= 0.00017688 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00017688 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27980 -0.00138 0.00000 -0.00018 -0.00018 2.27962 R2 2.56915 0.00093 0.00000 0.00007 0.00007 2.56922 R3 2.91931 -0.00140 0.00000 -0.00120 -0.00120 2.91811 R4 1.83815 -0.00077 0.00000 -0.00078 -0.00078 1.83737 R5 2.74190 0.00281 0.00000 0.00081 0.00081 2.74271 R6 2.92223 0.00053 0.00000 0.00091 0.00091 2.92314 R7 2.07862 0.00033 0.00000 0.00036 0.00036 2.07897 R8 1.92523 0.00039 0.00000 0.00007 0.00007 1.92529 R9 1.92647 0.00132 0.00000 0.00041 0.00041 1.92688 R10 2.89139 0.00056 0.00000 0.00021 0.00021 2.89160 R11 2.07606 0.00006 0.00000 -0.00027 -0.00027 2.07578 R12 2.07846 -0.00015 0.00000 -0.00007 -0.00007 2.07839 R13 2.89420 -0.00004 0.00000 0.00047 0.00047 2.89467 R14 2.07505 0.00012 0.00000 0.00020 0.00020 2.07526 R15 2.07252 -0.00027 0.00000 -0.00034 -0.00034 2.07218 R16 2.74873 -0.00019 0.00000 -0.00319 -0.00319 2.74553 R17 2.08632 0.00030 0.00000 0.00031 0.00031 2.08663 R18 2.07561 -0.00008 0.00000 0.00011 0.00011 2.07572 R19 2.62314 -0.00352 0.00000 -0.00670 -0.00670 2.61643 R20 1.90776 0.00192 0.00000 -0.00118 -0.00118 1.90658 R21 2.30828 0.00293 0.00000 0.00064 0.00064 2.30892 R22 2.62645 0.00018 0.00000 0.00531 0.00531 2.63177 R23 1.90471 0.00278 0.00000 0.00153 0.00153 1.90624 R24 1.90434 0.00277 0.00000 0.00205 0.00205 1.90638 A1 2.09636 0.00083 0.00000 0.00030 0.00030 2.09666 A2 2.16205 -0.00218 0.00000 -0.00145 -0.00145 2.16060 A3 2.02434 0.00135 0.00000 0.00104 0.00104 2.02537 A4 1.92663 -0.00054 0.00000 -0.00088 -0.00088 1.92575 A5 1.97813 -0.00171 0.00000 -0.00134 -0.00133 1.97679 A6 1.89777 0.00166 0.00000 -0.00089 -0.00089 1.89688 A7 1.88781 0.00007 0.00000 0.00182 0.00182 1.88963 A8 1.92010 0.00020 0.00000 0.00104 0.00104 1.92113 A9 1.87565 0.00083 0.00000 0.00079 0.00079 1.87643 A10 1.90294 -0.00109 0.00000 -0.00142 -0.00142 1.90152 A11 1.91304 -0.00015 0.00000 0.00035 0.00035 1.91338 A12 1.89150 -0.00115 0.00000 -0.00115 -0.00115 1.89035 A13 1.82405 0.00069 0.00000 0.00136 0.00136 1.82542 A14 1.97868 -0.00137 0.00000 -0.00061 -0.00061 1.97807 A15 1.91935 0.00026 0.00000 -0.00130 -0.00130 1.91805 A16 1.87145 0.00084 0.00000 0.00133 0.00133 1.87277 A17 1.92425 0.00027 0.00000 -0.00066 -0.00066 1.92359 A18 1.92261 -0.00001 0.00000 -0.00028 -0.00028 1.92233 A19 1.84185 0.00014 0.00000 0.00175 0.00175 1.84360 A20 1.96068 0.00058 0.00000 -0.00057 -0.00057 1.96011 A21 1.92160 -0.00028 0.00000 -0.00063 -0.00063 1.92097 A22 1.89569 -0.00017 0.00000 0.00060 0.00060 1.89630 A23 1.89504 -0.00006 0.00000 0.00047 0.00047 1.89551 A24 1.92001 -0.00022 0.00000 -0.00009 -0.00009 1.91992 A25 1.86865 0.00013 0.00000 0.00025 0.00025 1.86891 A26 1.92838 -0.00010 0.00000 0.00103 0.00103 1.92941 A27 1.90467 0.00008 0.00000 -0.00145 -0.00145 1.90321 A28 1.90365 0.00037 0.00000 0.00249 0.00249 1.90614 A29 1.95658 -0.00000 0.00000 -0.00222 -0.00222 1.95436 A30 1.89594 -0.00019 0.00000 0.00098 0.00097 1.89692 A31 1.87320 -0.00015 0.00000 -0.00073 -0.00073 1.87247 A32 2.20063 0.00016 0.00000 0.00947 0.00840 2.20903 A33 2.04257 0.00021 0.00000 0.01214 0.01103 2.05361 A34 1.95025 -0.00021 0.00000 0.01220 0.01107 1.96132 A35 2.13012 -0.00037 0.00000 0.00187 0.00187 2.13200 A36 2.01039 0.00110 0.00000 -0.00182 -0.00182 2.00857 A37 2.14038 -0.00073 0.00000 0.00023 0.00023 2.14061 A38 1.96225 -0.00020 0.00000 -0.00421 -0.00430 1.95796 A39 2.07748 0.00051 0.00000 -0.00688 -0.00696 2.07052 A40 1.99758 -0.00011 0.00000 -0.00496 -0.00507 1.99250 D1 3.10384 0.00007 0.00000 -0.01523 -0.01523 3.08861 D2 -0.06830 0.00001 0.00000 -0.01893 -0.01893 -0.08723 D3 -0.30223 -0.00011 0.00000 -0.01207 -0.01207 -0.31429 D4 1.83891 0.00019 0.00000 -0.01229 -0.01229 1.82662 D5 -2.38007 -0.00015 0.00000 -0.01346 -0.01346 -2.39352 D6 2.87120 -0.00011 0.00000 -0.00825 -0.00825 2.86294 D7 -1.27085 0.00019 0.00000 -0.00848 -0.00848 -1.27933 D8 0.79336 -0.00015 0.00000 -0.00965 -0.00965 0.78371 D9 -1.12811 0.00022 0.00000 -0.00213 -0.00213 -1.13025 D10 0.85268 0.00036 0.00000 -0.00096 -0.00096 0.85173 D11 3.02634 -0.00087 0.00000 -0.00081 -0.00081 3.02553 D12 -1.27605 -0.00074 0.00000 0.00037 0.00037 -1.27568 D13 0.95671 -0.00017 0.00000 -0.00015 -0.00015 0.95656 D14 2.93750 -0.00003 0.00000 0.00103 0.00103 2.93854 D15 2.96733 0.00053 0.00000 0.01050 0.01051 2.97783 D16 0.80428 0.00098 0.00000 0.01281 0.01281 0.81709 D17 -1.18999 0.00024 0.00000 0.01070 0.01070 -1.17929 D18 -1.14009 -0.00036 0.00000 0.00892 0.00892 -1.13117 D19 2.98004 0.00009 0.00000 0.01122 0.01122 2.99127 D20 0.98578 -0.00066 0.00000 0.00911 0.00911 0.99488 D21 0.91269 0.00012 0.00000 0.00963 0.00963 0.92232 D22 -1.25036 0.00057 0.00000 0.01194 0.01194 -1.23842 D23 3.03856 -0.00017 0.00000 0.00982 0.00982 3.04838 D24 3.00111 0.00023 0.00000 0.00911 0.00911 3.01023 D25 -1.16776 0.00035 0.00000 0.00889 0.00889 -1.15887 D26 0.87318 0.00025 0.00000 0.00919 0.00919 0.88237 D27 -1.12170 -0.00024 0.00000 0.00645 0.00645 -1.11525 D28 0.99261 -0.00012 0.00000 0.00622 0.00623 0.99884 D29 3.03356 -0.00022 0.00000 0.00653 0.00653 3.04008 D30 0.90408 0.00009 0.00000 0.00803 0.00803 0.91211 D31 3.01840 0.00021 0.00000 0.00780 0.00780 3.02619 D32 -1.22385 0.00011 0.00000 0.00810 0.00810 -1.21575 D33 3.08707 0.00001 0.00000 0.00922 0.00922 3.09629 D34 -1.03723 -0.00000 0.00000 0.00613 0.00613 -1.03110 D35 1.00419 0.00008 0.00000 0.00584 0.00584 1.01002 D36 0.95759 0.00003 0.00000 0.01006 0.01006 0.96765 D37 3.11647 0.00001 0.00000 0.00697 0.00697 3.12344 D38 -1.12529 0.00009 0.00000 0.00668 0.00668 -1.11862 D39 -1.08208 0.00003 0.00000 0.00953 0.00954 -1.07254 D40 1.07680 0.00001 0.00000 0.00644 0.00644 1.08325 D41 3.11822 0.00009 0.00000 0.00615 0.00615 3.12438 D42 -3.04836 0.00014 0.00000 0.02840 0.02847 -3.01989 D43 0.57443 -0.00022 0.00000 -0.06026 -0.06033 0.51410 D44 1.10622 0.00011 0.00000 0.03106 0.03113 1.13735 D45 -1.55418 -0.00025 0.00000 -0.05759 -0.05766 -1.61183 D46 -0.96082 0.00042 0.00000 0.03267 0.03275 -0.92807 D47 2.66197 0.00006 0.00000 -0.05598 -0.05605 2.60593 D48 -2.93205 -0.00039 0.00000 -0.05931 -0.05938 -2.99142 D49 0.28047 -0.00042 0.00000 -0.06377 -0.06384 0.21663 D50 -0.25035 0.00004 0.00000 0.02544 0.02551 -0.22484 D51 2.96217 0.00002 0.00000 0.02098 0.02105 2.98322 D52 -2.94723 -0.00035 0.00000 -0.00043 -0.00047 -2.94770 D53 -0.54150 -0.00017 0.00000 -0.02262 -0.02258 -0.56408 D54 0.26575 -0.00039 0.00000 -0.00499 -0.00503 0.26072 D55 2.67147 -0.00021 0.00000 -0.02718 -0.02714 2.64433 Item Value Threshold Converged? Maximum Force 0.003516 0.002500 NO RMS Force 0.000841 0.001667 YES Maximum Displacement 0.108740 0.010000 NO RMS Displacement 0.018026 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206322 0.000000 3 O 1.359572 2.224895 0.000000 4 C 1.544199 2.431450 2.465087 0.000000 5 N 2.502263 2.831143 3.710745 1.451380 0.000000 6 C 2.511507 3.353126 3.092358 1.546859 2.457717 7 C 3.896080 4.759019 4.427952 2.570864 3.038170 8 C 5.053292 5.833964 5.475528 3.929183 4.375226 9 N 6.302096 7.122048 6.717681 5.022809 5.298625 10 C 7.560969 8.360951 7.906441 6.352025 6.644258 11 O 8.584460 9.393373 8.960287 7.287744 7.462678 12 N 7.754106 8.517418 7.979897 6.750977 7.210974 13 H 1.926824 3.020485 0.972295 2.424672 3.814352 14 H 2.158683 3.191466 2.637427 1.100145 2.068270 15 H 2.747570 2.934345 3.912137 2.034199 1.018822 16 H 2.610052 2.541120 3.942643 2.018919 1.019662 17 H 2.640563 3.595269 2.720517 2.180798 3.400039 18 H 2.771390 3.253799 3.545577 2.148108 2.651167 19 H 4.197527 5.218746 4.495284 2.873462 3.519896 20 H 4.196932 4.908143 4.976063 2.727553 2.634140 21 H 5.173314 5.755203 5.752568 4.171335 4.421776 22 H 5.141827 5.990598 5.306402 4.243992 4.983749 23 H 6.456895 7.260265 6.982214 5.045482 5.108307 24 H 8.734957 9.468668 8.960167 7.742996 8.159911 25 H 7.174339 7.859773 7.422661 6.296006 6.783957 6 7 8 9 10 6 C 0.000000 7 C 1.530169 0.000000 8 C 2.543045 1.531792 0.000000 9 N 3.818424 2.453453 1.452873 0.000000 10 C 5.055308 3.792983 2.534710 1.384557 0.000000 11 O 6.097301 4.722135 3.637426 2.282652 1.221826 12 N 5.295887 4.332237 2.854182 2.343370 1.392671 13 H 2.887019 4.001872 5.062381 6.201232 7.378867 14 H 2.169862 2.755355 4.224189 5.120361 6.468272 15 H 3.347376 3.917514 5.325629 6.174278 7.538941 16 H 2.744427 3.523411 4.641820 5.675725 6.953690 17 H 1.098458 2.170151 2.826862 4.139045 5.243336 18 H 1.099836 2.170265 2.735821 4.105272 5.230455 19 H 2.168034 1.098179 2.150754 2.655140 3.957037 20 H 2.148715 1.096551 2.167477 2.722816 4.079067 21 H 2.773116 2.160910 1.104195 2.128566 2.927449 22 H 2.763881 2.158787 1.098425 2.083246 2.801310 23 H 4.079822 2.582637 2.118923 1.008918 1.999613 24 H 6.282024 5.318121 3.833578 3.211791 2.004473 25 H 4.782721 4.057800 2.534665 2.558587 2.074536 11 12 13 14 15 11 O 0.000000 12 N 2.295283 0.000000 13 H 8.394721 7.499919 0.000000 14 H 7.318932 6.976733 2.267448 0.000000 15 H 8.301268 8.164840 4.069415 2.318468 0.000000 16 H 7.822547 7.405305 4.247790 2.906694 1.612772 17 H 6.351174 5.267638 2.390361 2.576264 4.183867 18 H 6.312654 5.336382 3.598652 3.056037 3.613585 19 H 4.768623 4.596046 3.865637 2.620475 4.223877 20 H 4.835908 4.838954 4.648965 2.947175 3.475411 21 H 4.020250 3.037988 5.513548 4.710236 5.427045 22 H 3.983802 2.676128 4.837264 4.491157 5.916839 23 H 2.431027 3.217208 6.462770 5.055999 5.900944 24 H 2.447818 1.008739 8.488705 7.981204 9.118983 25 H 3.141814 1.008815 7.036719 6.654845 7.772015 16 17 18 19 20 16 H 0.000000 17 H 3.669005 0.000000 18 H 2.516566 1.751361 0.000000 19 H 4.213264 2.490662 3.077413 0.000000 20 H 3.136533 3.063041 2.550549 1.765166 0.000000 21 H 4.447049 3.179950 2.508895 3.061644 2.506747 22 H 5.244252 2.600077 3.020121 2.499928 3.069258 23 H 5.566178 4.585312 4.428767 2.686632 2.478845 24 H 8.319515 6.249735 6.264466 5.580759 5.764530 25 H 6.869673 4.722780 4.672819 4.504992 4.625270 21 22 23 24 25 21 H 0.000000 22 H 1.773844 0.000000 23 H 2.715138 2.940700 0.000000 24 H 3.904236 3.667094 3.975299 0.000000 25 H 2.461039 2.262106 3.506298 1.693615 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.559023 -0.377231 -0.005779 2 8 0 -4.312646 -0.159623 0.910688 3 8 0 -3.739740 -1.470877 -0.792998 4 6 0 -2.332559 0.500898 -0.336273 5 7 0 -2.389934 1.817704 0.271373 6 6 0 -1.054529 -0.240166 0.122246 7 6 0 0.237153 0.426480 -0.355830 8 6 0 1.484654 -0.214548 0.259973 9 7 0 2.688848 0.405825 -0.265281 10 6 0 3.992571 -0.002389 -0.040184 11 8 0 4.953114 0.664903 -0.393647 12 7 0 4.125128 -1.261192 0.540658 13 1 0 -3.085108 -1.481728 -1.511814 14 1 0 -2.292501 0.640972 -1.426728 15 1 0 -3.172586 2.340695 -0.118414 16 1 0 -2.621972 1.705410 1.257911 17 1 0 -1.088339 -1.285848 -0.212442 18 1 0 -1.075927 -0.279910 1.221155 19 1 0 0.312811 0.360390 -1.449405 20 1 0 0.197534 1.491921 -0.099531 21 1 0 1.424962 -0.135297 1.359702 22 1 0 1.502178 -1.284080 0.010310 23 1 0 2.632526 1.372639 -0.548148 24 1 0 5.068703 -1.441072 0.848659 25 1 0 3.413991 -1.573938 1.184226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6061005 0.2638446 0.2514195 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.2772362657 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.410320287 A.U. after 11 cycles Convg = 0.9532D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002783047 RMS 0.000731225 Step number 28 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.63D+00 RLast= 1.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00226 0.00246 0.00265 0.00377 Eigenvalues --- 0.00409 0.00595 0.02143 0.02983 0.03073 Eigenvalues --- 0.03191 0.03495 0.03511 0.03585 0.04465 Eigenvalues --- 0.04568 0.04701 0.04792 0.04950 0.05053 Eigenvalues --- 0.05672 0.05993 0.06685 0.08230 0.08732 Eigenvalues --- 0.09514 0.12121 0.12716 0.12812 0.15426 Eigenvalues --- 0.15884 0.15917 0.16184 0.16356 0.16494 Eigenvalues --- 0.18113 0.19767 0.21711 0.22048 0.22324 Eigenvalues --- 0.23523 0.25041 0.26062 0.27626 0.27846 Eigenvalues --- 0.29009 0.29852 0.31848 0.34068 0.34286 Eigenvalues --- 0.34298 0.34321 0.34404 0.34506 0.34587 Eigenvalues --- 0.35594 0.38261 0.44094 0.44890 0.46243 Eigenvalues --- 0.52690 0.58641 0.61300 0.61362 0.67714 Eigenvalues --- 0.72101 0.76212 0.97042 1.027191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.209 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03392493 RMS(Int)= 0.00106639 Iteration 2 RMS(Cart)= 0.00124465 RMS(Int)= 0.00045495 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00045495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045495 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27962 -0.00113 0.00000 -0.00043 -0.00043 2.27919 R2 2.56922 0.00089 0.00000 0.00017 0.00017 2.56939 R3 2.91811 -0.00114 0.00000 -0.00363 -0.00363 2.91448 R4 1.83737 -0.00037 0.00000 -0.00157 -0.00157 1.83580 R5 2.74271 0.00258 0.00000 0.00477 0.00477 2.74749 R6 2.92314 0.00023 0.00000 0.00155 0.00155 2.92469 R7 2.07897 0.00023 0.00000 0.00067 0.00067 2.07964 R8 1.92529 0.00033 0.00000 0.00027 0.00027 1.92556 R9 1.92688 0.00113 0.00000 0.00154 0.00154 1.92843 R10 2.89160 0.00052 0.00000 0.00116 0.00116 2.89276 R11 2.07578 0.00010 0.00000 -0.00013 -0.00013 2.07566 R12 2.07839 -0.00017 0.00000 -0.00062 -0.00062 2.07776 R13 2.89467 -0.00016 0.00000 0.00008 0.00008 2.89475 R14 2.07526 0.00012 0.00000 0.00047 0.00047 2.07573 R15 2.07218 -0.00021 0.00000 -0.00083 -0.00083 2.07135 R16 2.74553 0.00026 0.00000 -0.00371 -0.00371 2.74182 R17 2.08663 0.00026 0.00000 0.00084 0.00084 2.08747 R18 2.07572 -0.00011 0.00000 -0.00021 -0.00021 2.07551 R19 2.61643 -0.00278 0.00000 -0.01264 -0.01264 2.60379 R20 1.90658 0.00199 0.00000 -0.00012 -0.00012 1.90646 R21 2.30892 0.00265 0.00000 0.00263 0.00263 2.31154 R22 2.63177 -0.00078 0.00000 0.00625 0.00625 2.63802 R23 1.90624 0.00225 0.00000 0.00340 0.00340 1.90965 R24 1.90638 0.00219 0.00000 0.00424 0.00424 1.91063 A1 2.09666 0.00077 0.00000 0.00132 0.00131 2.09797 A2 2.16060 -0.00193 0.00000 -0.00526 -0.00526 2.15534 A3 2.02537 0.00116 0.00000 0.00377 0.00376 2.02914 A4 1.92575 -0.00042 0.00000 -0.00206 -0.00206 1.92370 A5 1.97679 -0.00147 0.00000 -0.00593 -0.00593 1.97086 A6 1.89688 0.00148 0.00000 0.00202 0.00202 1.89890 A7 1.88963 0.00005 0.00000 0.00362 0.00362 1.89326 A8 1.92113 0.00012 0.00000 0.00251 0.00252 1.92365 A9 1.87643 0.00075 0.00000 0.00361 0.00362 1.88005 A10 1.90152 -0.00096 0.00000 -0.00597 -0.00598 1.89554 A11 1.91338 -0.00019 0.00000 -0.00104 -0.00104 1.91234 A12 1.89035 -0.00101 0.00000 -0.00554 -0.00554 1.88481 A13 1.82542 0.00059 0.00000 0.00288 0.00288 1.82829 A14 1.97807 -0.00130 0.00000 -0.00453 -0.00455 1.97353 A15 1.91805 0.00021 0.00000 -0.00326 -0.00329 1.91476 A16 1.87277 0.00077 0.00000 0.00530 0.00530 1.87807 A17 1.92359 0.00032 0.00000 -0.00193 -0.00195 1.92164 A18 1.92233 0.00001 0.00000 -0.00053 -0.00052 1.92181 A19 1.84360 0.00011 0.00000 0.00588 0.00588 1.84948 A20 1.96011 0.00057 0.00000 0.00042 0.00042 1.96053 A21 1.92097 -0.00027 0.00000 -0.00163 -0.00163 1.91934 A22 1.89630 -0.00019 0.00000 0.00006 0.00006 1.89636 A23 1.89551 -0.00005 0.00000 0.00144 0.00144 1.89695 A24 1.91992 -0.00019 0.00000 -0.00021 -0.00021 1.91971 A25 1.86891 0.00011 0.00000 -0.00013 -0.00013 1.86878 A26 1.92941 -0.00016 0.00000 0.00117 0.00117 1.93058 A27 1.90321 0.00011 0.00000 -0.00154 -0.00154 1.90167 A28 1.90614 0.00035 0.00000 0.00561 0.00561 1.91175 A29 1.95436 0.00004 0.00000 -0.00292 -0.00292 1.95143 A30 1.89692 -0.00016 0.00000 0.00025 0.00024 1.89715 A31 1.87247 -0.00017 0.00000 -0.00243 -0.00243 1.87004 A32 2.20903 0.00001 0.00000 0.01142 0.00862 2.21765 A33 2.05361 0.00021 0.00000 0.01673 0.01389 2.06750 A34 1.96132 -0.00013 0.00000 0.01630 0.01344 1.97477 A35 2.13200 -0.00019 0.00000 0.00346 0.00346 2.13545 A36 2.00857 0.00090 0.00000 -0.00183 -0.00183 2.00674 A37 2.14061 -0.00071 0.00000 -0.00140 -0.00140 2.13920 A38 1.95796 -0.00035 0.00000 -0.01124 -0.01156 1.94640 A39 2.07052 0.00057 0.00000 -0.01123 -0.01153 2.05899 A40 1.99250 -0.00007 0.00000 -0.01074 -0.01118 1.98133 D1 3.08861 0.00027 0.00000 -0.01928 -0.01927 3.06934 D2 -0.08723 0.00022 0.00000 -0.02470 -0.02470 -0.11194 D3 -0.31429 -0.00005 0.00000 -0.01548 -0.01548 -0.32977 D4 1.82662 0.00019 0.00000 -0.01480 -0.01480 1.81182 D5 -2.39352 -0.00011 0.00000 -0.01878 -0.01878 -2.41230 D6 2.86294 -0.00006 0.00000 -0.00999 -0.00999 2.85295 D7 -1.27933 0.00018 0.00000 -0.00932 -0.00932 -1.28865 D8 0.78371 -0.00012 0.00000 -0.01329 -0.01330 0.77041 D9 -1.13025 0.00019 0.00000 -0.02610 -0.02610 -1.15635 D10 0.85173 0.00026 0.00000 -0.02619 -0.02619 0.82554 D11 3.02553 -0.00078 0.00000 -0.02641 -0.02641 2.99912 D12 -1.27568 -0.00072 0.00000 -0.02650 -0.02650 -1.30218 D13 0.95656 -0.00013 0.00000 -0.02275 -0.02276 0.93380 D14 2.93854 -0.00007 0.00000 -0.02285 -0.02285 2.91569 D15 2.97783 0.00048 0.00000 0.02698 0.02699 3.00482 D16 0.81709 0.00085 0.00000 0.03527 0.03527 0.85235 D17 -1.17929 0.00020 0.00000 0.02715 0.02715 -1.15215 D18 -1.13117 -0.00029 0.00000 0.02258 0.02259 -1.10859 D19 2.99127 0.00008 0.00000 0.03087 0.03086 3.02213 D20 0.99488 -0.00056 0.00000 0.02275 0.02275 1.01763 D21 0.92232 0.00012 0.00000 0.02487 0.02488 0.94720 D22 -1.23842 0.00049 0.00000 0.03316 0.03315 -1.20527 D23 3.04838 -0.00016 0.00000 0.02504 0.02504 3.07342 D24 3.01023 0.00020 0.00000 0.02496 0.02496 3.03518 D25 -1.15887 0.00033 0.00000 0.02594 0.02594 -1.13293 D26 0.88237 0.00020 0.00000 0.02491 0.02490 0.90727 D27 -1.11525 -0.00023 0.00000 0.01591 0.01591 -1.09933 D28 0.99884 -0.00010 0.00000 0.01689 0.01689 1.01573 D29 3.04008 -0.00023 0.00000 0.01585 0.01586 3.05594 D30 0.91211 0.00009 0.00000 0.02162 0.02161 0.93372 D31 3.02619 0.00022 0.00000 0.02260 0.02260 3.04879 D32 -1.21575 0.00009 0.00000 0.02156 0.02156 -1.19419 D33 3.09629 -0.00000 0.00000 0.01835 0.01836 3.11465 D34 -1.03110 0.00001 0.00000 0.01441 0.01441 -1.01669 D35 1.01002 0.00008 0.00000 0.01380 0.01379 1.02382 D36 0.96765 0.00001 0.00000 0.01913 0.01913 0.98679 D37 3.12344 0.00002 0.00000 0.01519 0.01519 3.13863 D38 -1.11862 0.00008 0.00000 0.01458 0.01457 -1.10404 D39 -1.07254 0.00001 0.00000 0.01857 0.01858 -1.05397 D40 1.08325 0.00002 0.00000 0.01463 0.01463 1.09788 D41 3.12438 0.00009 0.00000 0.01402 0.01401 3.13839 D42 -3.01989 0.00017 0.00000 0.05698 0.05711 -2.96279 D43 0.51410 -0.00010 0.00000 -0.08818 -0.08830 0.42580 D44 1.13735 0.00012 0.00000 0.06015 0.06027 1.19762 D45 -1.61183 -0.00015 0.00000 -0.08502 -0.08514 -1.69698 D46 -0.92807 0.00041 0.00000 0.06474 0.06486 -0.86321 D47 2.60593 0.00014 0.00000 -0.08042 -0.08055 2.52538 D48 -2.99142 -0.00029 0.00000 -0.09719 -0.09728 -3.08870 D49 0.21663 -0.00025 0.00000 -0.10090 -0.10099 0.11564 D50 -0.22484 0.00003 0.00000 0.04169 0.04178 -0.18305 D51 2.98322 0.00007 0.00000 0.03798 0.03807 3.02128 D52 -2.94770 -0.00029 0.00000 -0.00295 -0.00310 -2.95079 D53 -0.56408 -0.00016 0.00000 -0.04741 -0.04727 -0.61135 D54 0.26072 -0.00027 0.00000 -0.00689 -0.00702 0.25370 D55 2.64433 -0.00015 0.00000 -0.05134 -0.05120 2.59314 Item Value Threshold Converged? Maximum Force 0.002783 0.002500 NO RMS Force 0.000731 0.001667 YES Maximum Displacement 0.121246 0.010000 NO RMS Displacement 0.034069 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206094 0.000000 3 O 1.359664 2.225620 0.000000 4 C 1.542276 2.426147 2.466368 0.000000 5 N 2.497828 2.819891 3.708819 1.453907 0.000000 6 C 2.512428 3.344734 3.101929 1.547678 2.462595 7 C 3.896529 4.743965 4.447947 2.568211 3.025566 8 C 5.055320 5.825280 5.488960 3.929687 4.380114 9 N 6.303009 7.105321 6.741357 5.019827 5.285346 10 C 7.556673 8.348475 7.913830 6.342762 6.639026 11 O 8.577830 9.382651 8.959840 7.277189 7.461652 12 N 7.752542 8.509564 7.987850 6.743517 7.211079 13 H 1.924958 3.018785 0.971464 2.427370 3.812765 14 H 2.159966 3.194201 2.638708 1.100500 2.073374 15 H 2.753447 2.946977 3.912286 2.035814 1.018963 16 H 2.589557 2.503952 3.925995 2.017865 1.020479 17 H 2.654433 3.607859 2.741114 2.179057 3.404562 18 H 2.763531 3.234879 3.539232 2.152581 2.671037 19 H 4.197010 5.204156 4.524248 2.856462 3.480751 20 H 4.194899 4.882745 4.995143 2.733926 2.623674 21 H 5.166214 5.737361 5.746572 4.175404 4.446410 22 H 5.157920 6.004304 5.330301 4.248547 4.994898 23 H 6.449759 7.238996 6.992803 5.035919 5.092167 24 H 8.744764 9.477617 8.973705 7.744984 8.174737 25 H 7.218304 7.889191 7.487171 6.329909 6.810753 6 7 8 9 10 6 C 0.000000 7 C 1.530784 0.000000 8 C 2.543951 1.531834 0.000000 9 N 3.818441 2.452886 1.450909 0.000000 10 C 5.050951 3.784598 2.532458 1.377867 0.000000 11 O 6.093465 4.713611 3.639733 2.280046 1.223215 12 N 5.291207 4.325325 2.847244 2.339167 1.395978 13 H 2.912541 4.042534 5.095158 6.248777 7.402661 14 H 2.166398 2.756725 4.218057 5.119491 6.447236 15 H 3.349726 3.897250 5.321919 6.149971 7.519277 16 H 2.758853 3.523837 4.668227 5.679782 6.977149 17 H 1.098391 2.169223 2.818810 4.137923 5.227861 18 H 1.099506 2.170177 2.745478 4.105673 5.241973 19 H 2.167577 1.098429 2.152043 2.665100 3.941278 20 H 2.148976 1.096111 2.167032 2.714147 4.074071 21 H 2.766230 2.160138 1.104639 2.125143 2.946829 22 H 2.775919 2.162863 1.098315 2.081634 2.781935 23 H 4.076761 2.575231 2.125552 1.008855 2.002273 24 H 6.287995 5.316278 3.835761 3.203899 2.001230 25 H 4.818926 4.083482 2.556057 2.557970 2.072437 11 12 13 14 15 11 O 0.000000 12 N 2.298555 0.000000 13 H 8.405674 7.525165 0.000000 14 H 7.291469 6.955254 2.260383 0.000000 15 H 8.281857 8.153823 4.057103 2.315369 0.000000 16 H 7.855086 7.434634 4.238568 2.907088 1.615323 17 H 6.329109 5.253870 2.422094 2.556440 4.184758 18 H 6.332746 5.344980 3.610725 3.057146 3.635170 19 H 4.738428 4.591527 3.914585 2.602113 4.169424 20 H 4.840703 4.830243 4.690791 2.974667 3.461645 21 H 4.060525 3.034172 5.528132 4.710569 5.448633 22 H 3.956285 2.661740 4.874220 4.474995 5.916740 23 H 2.437871 3.221887 6.491362 5.044711 5.869108 24 H 2.439568 1.010541 8.514529 7.962040 9.121035 25 H 3.134503 1.011061 7.125041 6.682241 7.792873 16 17 18 19 20 16 H 0.000000 17 H 3.687690 0.000000 18 H 2.549584 1.754943 0.000000 19 H 4.190408 2.494291 3.077505 0.000000 20 H 3.127925 3.062616 2.541824 1.764927 0.000000 21 H 4.493010 3.157707 2.509518 3.062298 2.510846 22 H 5.283790 2.602747 3.049520 2.500390 3.071669 23 H 5.571611 4.574196 4.436965 2.664268 2.477558 24 H 8.370423 6.242931 6.292367 5.571154 5.763585 25 H 6.918189 4.768245 4.707830 4.548179 4.626701 21 22 23 24 25 21 H 0.000000 22 H 1.772528 0.000000 23 H 2.748199 2.930975 0.000000 24 H 3.923936 3.657285 3.977799 0.000000 25 H 2.448231 2.322252 3.511629 1.690847 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.558427 -0.377202 -0.012998 2 8 0 -4.303734 -0.152963 0.908359 3 8 0 -3.750456 -1.470930 -0.797581 4 6 0 -2.328050 0.492081 -0.343353 5 7 0 -2.390891 1.814261 0.258091 6 6 0 -1.053137 -0.249090 0.126294 7 6 0 0.239486 0.436810 -0.323111 8 6 0 1.486420 -0.223291 0.273495 9 7 0 2.689493 0.431981 -0.204387 10 6 0 3.988678 0.001569 -0.045078 11 8 0 4.946751 0.652375 -0.438531 12 7 0 4.124220 -1.264867 0.526342 13 1 0 -3.111628 -1.475487 -1.529442 14 1 0 -2.276268 0.622740 -1.434841 15 1 0 -3.155928 2.342769 -0.158662 16 1 0 -2.655232 1.702822 1.237418 17 1 0 -1.074444 -1.286846 -0.232973 18 1 0 -1.088000 -0.308141 1.223659 19 1 0 0.317092 0.410125 -1.418470 20 1 0 0.197016 1.491904 -0.029116 21 1 0 1.414418 -0.196134 1.375450 22 1 0 1.519799 -1.280344 -0.022848 23 1 0 2.624272 1.389557 -0.515167 24 1 0 5.083105 -1.455468 0.782083 25 1 0 3.455733 -1.540237 1.233124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6077558 0.2640102 0.2515349 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.4062542433 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.410565725 A.U. after 12 cycles Convg = 0.6421D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001490309 RMS 0.000388771 Step number 29 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 2.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00161 0.00221 0.00238 0.00265 0.00375 Eigenvalues --- 0.00398 0.00675 0.02184 0.03061 0.03072 Eigenvalues --- 0.03185 0.03495 0.03539 0.03633 0.04520 Eigenvalues --- 0.04559 0.04703 0.04787 0.04956 0.05017 Eigenvalues --- 0.05653 0.05994 0.06667 0.08231 0.08688 Eigenvalues --- 0.09505 0.12124 0.12681 0.12800 0.15651 Eigenvalues --- 0.15841 0.15961 0.16197 0.16357 0.16414 Eigenvalues --- 0.17649 0.19717 0.21681 0.22029 0.22211 Eigenvalues --- 0.23208 0.25019 0.26006 0.27591 0.27859 Eigenvalues --- 0.28156 0.29818 0.31478 0.34068 0.34288 Eigenvalues --- 0.34301 0.34326 0.34396 0.34518 0.34573 Eigenvalues --- 0.35522 0.37501 0.44094 0.44518 0.46994 Eigenvalues --- 0.52595 0.58372 0.61346 0.61454 0.67636 Eigenvalues --- 0.70466 0.76169 0.96007 1.017341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.158 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02740034 RMS(Int)= 0.00047452 Iteration 2 RMS(Cart)= 0.00063805 RMS(Int)= 0.00023740 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00023740 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27919 -0.00040 0.00000 -0.00047 -0.00047 2.27871 R2 2.56939 0.00060 0.00000 0.00080 0.00080 2.57020 R3 2.91448 -0.00030 0.00000 -0.00183 -0.00183 2.91265 R4 1.83580 0.00044 0.00000 -0.00007 -0.00007 1.83573 R5 2.74749 0.00137 0.00000 0.00475 0.00475 2.75223 R6 2.92469 -0.00017 0.00000 0.00048 0.00048 2.92516 R7 2.07964 -0.00004 0.00000 0.00008 0.00008 2.07972 R8 1.92556 0.00015 0.00000 0.00031 0.00031 1.92587 R9 1.92843 0.00048 0.00000 0.00132 0.00132 1.92975 R10 2.89276 0.00030 0.00000 0.00128 0.00128 2.89404 R11 2.07566 0.00013 0.00000 0.00023 0.00023 2.07589 R12 2.07776 -0.00015 0.00000 -0.00064 -0.00064 2.07712 R13 2.89475 -0.00025 0.00000 -0.00083 -0.00083 2.89391 R14 2.07573 0.00007 0.00000 0.00045 0.00045 2.07618 R15 2.07135 -0.00006 0.00000 -0.00065 -0.00065 2.07070 R16 2.74182 0.00104 0.00000 0.00020 0.00020 2.74202 R17 2.08747 -0.00001 0.00000 -0.00003 -0.00003 2.08744 R18 2.07551 -0.00005 0.00000 0.00010 0.00010 2.07562 R19 2.60379 -0.00029 0.00000 -0.00659 -0.00659 2.59720 R20 1.90646 0.00149 0.00000 0.00155 0.00155 1.90801 R21 2.31154 0.00130 0.00000 0.00227 0.00227 2.31382 R22 2.63802 -0.00104 0.00000 0.00172 0.00172 2.63973 R23 1.90965 0.00114 0.00000 0.00279 0.00279 1.91243 R24 1.91063 0.00100 0.00000 0.00298 0.00298 1.91361 A1 2.09797 0.00035 0.00000 0.00078 0.00078 2.09875 A2 2.15534 -0.00085 0.00000 -0.00397 -0.00397 2.15137 A3 2.02914 0.00051 0.00000 0.00315 0.00315 2.03229 A4 1.92370 -0.00014 0.00000 -0.00190 -0.00190 1.92179 A5 1.97086 -0.00065 0.00000 -0.00546 -0.00546 1.96540 A6 1.89890 0.00073 0.00000 0.00382 0.00383 1.90272 A7 1.89326 0.00002 0.00000 0.00189 0.00190 1.89515 A8 1.92365 -0.00002 0.00000 0.00163 0.00164 1.92529 A9 1.88005 0.00035 0.00000 0.00274 0.00275 1.88280 A10 1.89554 -0.00044 0.00000 -0.00475 -0.00475 1.89079 A11 1.91234 -0.00019 0.00000 -0.00218 -0.00218 1.91015 A12 1.88481 -0.00051 0.00000 -0.00534 -0.00534 1.87947 A13 1.82829 0.00026 0.00000 0.00123 0.00122 1.82951 A14 1.97353 -0.00073 0.00000 -0.00456 -0.00457 1.96896 A15 1.91476 0.00009 0.00000 -0.00200 -0.00202 1.91274 A16 1.87807 0.00039 0.00000 0.00474 0.00474 1.88281 A17 1.92164 0.00026 0.00000 -0.00116 -0.00118 1.92046 A18 1.92181 0.00003 0.00000 -0.00056 -0.00056 1.92125 A19 1.84948 0.00001 0.00000 0.00425 0.00425 1.85373 A20 1.96053 0.00036 0.00000 0.00138 0.00138 1.96192 A21 1.91934 -0.00017 0.00000 -0.00176 -0.00176 1.91759 A22 1.89636 -0.00014 0.00000 -0.00070 -0.00070 1.89566 A23 1.89695 -0.00003 0.00000 0.00148 0.00148 1.89843 A24 1.91971 -0.00009 0.00000 -0.00005 -0.00005 1.91965 A25 1.86878 0.00006 0.00000 -0.00045 -0.00045 1.86832 A26 1.93058 -0.00015 0.00000 0.00027 0.00027 1.93085 A27 1.90167 0.00015 0.00000 0.00010 0.00010 1.90177 A28 1.91175 0.00017 0.00000 0.00396 0.00396 1.91570 A29 1.95143 -0.00003 0.00000 -0.00335 -0.00335 1.94808 A30 1.89715 -0.00002 0.00000 0.00114 0.00113 1.89828 A31 1.87004 -0.00011 0.00000 -0.00202 -0.00203 1.86802 A32 2.21765 -0.00007 0.00000 0.00477 0.00328 2.22093 A33 2.06750 0.00010 0.00000 0.00802 0.00652 2.07402 A34 1.97477 0.00001 0.00000 0.00757 0.00608 1.98084 A35 2.13545 -0.00011 0.00000 0.00172 0.00171 2.13716 A36 2.00674 0.00056 0.00000 0.00072 0.00071 2.00745 A37 2.13920 -0.00044 0.00000 -0.00190 -0.00191 2.13729 A38 1.94640 -0.00018 0.00000 -0.00073 -0.00073 1.94567 A39 2.05899 0.00045 0.00000 0.00190 0.00190 2.06089 A40 1.98133 0.00001 0.00000 0.00095 0.00095 1.98228 D1 3.06934 0.00053 0.00000 0.00187 0.00187 3.07121 D2 -0.11194 0.00050 0.00000 0.00060 0.00060 -0.11134 D3 -0.32977 0.00002 0.00000 -0.00290 -0.00290 -0.33267 D4 1.81182 0.00009 0.00000 -0.00174 -0.00175 1.81007 D5 -2.41230 -0.00002 0.00000 -0.00421 -0.00421 -2.41651 D6 2.85295 0.00002 0.00000 -0.00171 -0.00171 2.85124 D7 -1.28865 0.00009 0.00000 -0.00055 -0.00056 -1.28921 D8 0.77041 -0.00002 0.00000 -0.00302 -0.00302 0.76740 D9 -1.15635 0.00007 0.00000 -0.02677 -0.02678 -1.18312 D10 0.82554 0.00002 0.00000 -0.02926 -0.02926 0.79628 D11 2.99912 -0.00040 0.00000 -0.02909 -0.02909 2.97003 D12 -1.30218 -0.00046 0.00000 -0.03158 -0.03157 -1.33375 D13 0.93380 -0.00007 0.00000 -0.02591 -0.02591 0.90789 D14 2.91569 -0.00012 0.00000 -0.02840 -0.02840 2.88729 D15 3.00482 0.00025 0.00000 0.02055 0.02056 3.02538 D16 0.85235 0.00036 0.00000 0.02679 0.02679 0.87914 D17 -1.15215 0.00009 0.00000 0.02024 0.02024 -1.13191 D18 -1.10859 -0.00008 0.00000 0.01738 0.01739 -1.09120 D19 3.02213 0.00003 0.00000 0.02362 0.02362 3.04575 D20 1.01763 -0.00024 0.00000 0.01707 0.01706 1.03469 D21 0.94720 0.00007 0.00000 0.01882 0.01883 0.96603 D22 -1.20527 0.00018 0.00000 0.02506 0.02506 -1.18021 D23 3.07342 -0.00009 0.00000 0.01851 0.01851 3.09192 D24 3.03518 0.00009 0.00000 0.02101 0.02101 3.05619 D25 -1.13293 0.00018 0.00000 0.02259 0.02259 -1.11034 D26 0.90727 0.00007 0.00000 0.02066 0.02066 0.92793 D27 -1.09933 -0.00012 0.00000 0.01427 0.01427 -1.08506 D28 1.01573 -0.00004 0.00000 0.01585 0.01586 1.03159 D29 3.05594 -0.00015 0.00000 0.01392 0.01392 3.06986 D30 0.93372 0.00006 0.00000 0.01843 0.01842 0.95215 D31 3.04879 0.00015 0.00000 0.02001 0.02001 3.06880 D32 -1.19419 0.00004 0.00000 0.01807 0.01807 -1.17612 D33 3.11465 0.00003 0.00000 0.01505 0.01506 3.12970 D34 -1.01669 -0.00001 0.00000 0.01110 0.01110 -1.00559 D35 1.02382 0.00004 0.00000 0.01096 0.01096 1.03477 D36 0.98679 0.00003 0.00000 0.01534 0.01534 1.00213 D37 3.13863 -0.00000 0.00000 0.01138 0.01138 -3.13317 D38 -1.10404 0.00004 0.00000 0.01125 0.01124 -1.09280 D39 -1.05397 0.00003 0.00000 0.01506 0.01506 -1.03890 D40 1.09788 -0.00001 0.00000 0.01110 0.01110 1.10898 D41 3.13839 0.00004 0.00000 0.01096 0.01096 -3.13383 D42 -2.96279 0.00025 0.00000 0.04463 0.04467 -2.91812 D43 0.42580 0.00001 0.00000 -0.06283 -0.06287 0.36293 D44 1.19762 0.00019 0.00000 0.04661 0.04665 1.24428 D45 -1.69698 -0.00005 0.00000 -0.06085 -0.06089 -1.75786 D46 -0.86321 0.00035 0.00000 0.05039 0.05043 -0.81278 D47 2.52538 0.00011 0.00000 -0.05707 -0.05711 2.46827 D48 -3.08870 -0.00005 0.00000 -0.06188 -0.06190 3.13259 D49 0.11564 -0.00012 0.00000 -0.07139 -0.07141 0.04422 D50 -0.18305 0.00020 0.00000 0.04085 0.04088 -0.14218 D51 3.02128 0.00012 0.00000 0.03134 0.03136 3.05264 D52 -2.95079 -0.00019 0.00000 -0.00852 -0.00853 -2.95932 D53 -0.61135 0.00010 0.00000 -0.00584 -0.00585 -0.61720 D54 0.25370 -0.00028 0.00000 -0.01820 -0.01820 0.23550 D55 2.59314 0.00001 0.00000 -0.01552 -0.01551 2.57762 Item Value Threshold Converged? Maximum Force 0.001490 0.002500 YES RMS Force 0.000389 0.001667 YES Maximum Displacement 0.114904 0.010000 NO RMS Displacement 0.027452 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205843 0.000000 3 O 1.360090 2.226279 0.000000 4 C 1.541307 2.422508 2.468277 0.000000 5 N 2.494550 2.809589 3.708819 1.456419 0.000000 6 C 2.515281 3.344578 3.108681 1.547930 2.466240 7 C 3.897828 4.736317 4.462810 2.565096 3.014461 8 C 5.059782 5.827320 5.499177 3.929270 4.382735 9 N 6.306143 7.099335 6.760065 5.016870 5.273351 10 C 7.556247 8.347335 7.920383 6.334351 6.632170 11 O 8.573112 9.378158 8.960722 7.265173 7.452511 12 N 7.759879 8.520643 7.998117 6.740793 7.214043 13 H 1.924078 3.018284 0.971427 2.429175 3.814964 14 H 2.160561 3.193635 2.642161 1.100541 2.077591 15 H 2.760033 2.956428 3.916441 2.036651 1.019127 16 H 2.569159 2.469027 3.909021 2.016829 1.021177 17 H 2.668340 3.625418 2.756918 2.177886 3.408226 18 H 2.760953 3.230864 3.533538 2.156119 2.686376 19 H 4.195359 5.192789 4.545539 2.840512 3.446641 20 H 4.192956 4.864458 5.008681 2.737692 2.614224 21 H 5.166447 5.737259 5.742999 4.179988 4.467237 22 H 5.173819 6.024977 5.348991 4.250952 5.001849 23 H 6.444563 7.225078 7.001429 5.026471 5.074875 24 H 8.759040 9.500584 8.985330 7.748419 8.189196 25 H 7.255058 7.927867 7.527818 6.356224 6.839722 6 7 8 9 10 6 C 0.000000 7 C 1.531459 0.000000 8 C 2.545324 1.531393 0.000000 9 N 3.819928 2.452837 1.451017 0.000000 10 C 5.048822 3.778242 2.531514 1.374379 0.000000 11 O 6.089881 4.705889 3.640661 2.279039 1.224419 12 N 5.292995 4.322578 2.846081 2.337531 1.396885 13 H 2.918383 4.062607 5.103982 6.272186 7.406141 14 H 2.163106 2.756230 4.210844 5.116668 6.427726 15 H 3.350057 3.876172 5.314127 6.124210 7.495609 16 H 2.774675 3.530348 4.697114 5.691297 7.003074 17 H 1.098513 2.169049 2.813046 4.139066 5.217703 18 H 1.099165 2.170110 2.754649 4.108148 5.253080 19 H 2.167066 1.098667 2.152927 2.673283 3.929657 20 H 2.148798 1.095769 2.166349 2.707184 4.069985 21 H 2.762812 2.159814 1.104624 2.122875 2.960754 22 H 2.785907 2.165412 1.098371 2.082588 2.768343 23 H 4.074559 2.569855 2.130246 1.009673 2.003685 24 H 6.296630 5.317784 3.841641 3.203293 2.002674 25 H 4.847171 4.103270 2.574914 2.561334 2.075669 11 12 13 14 15 11 O 0.000000 12 N 2.299199 0.000000 13 H 8.402685 7.528159 0.000000 14 H 7.266002 6.937810 2.263277 0.000000 15 H 8.252034 8.143193 4.057295 2.309435 0.000000 16 H 7.881210 7.472145 4.227861 2.906023 1.616765 17 H 6.314274 5.247853 2.427054 2.541242 4.184294 18 H 6.346416 5.360445 3.604361 3.057510 3.652703 19 H 4.717348 4.588549 3.943880 2.584853 4.117351 20 H 4.840581 4.826531 4.715268 2.994574 3.445735 21 H 4.085400 3.037148 5.522435 4.709952 5.464967 22 H 3.937525 2.654284 4.883450 4.459423 5.911102 23 H 2.440194 3.224968 6.504489 5.033908 5.833792 24 H 2.437320 1.012015 8.514450 7.944979 9.120376 25 H 3.135299 1.012640 7.159322 6.696668 7.813054 16 17 18 19 20 16 H 0.000000 17 H 3.705328 0.000000 18 H 2.581567 1.757577 0.000000 19 H 4.174792 2.498315 3.077296 0.000000 20 H 3.128249 3.062339 2.533945 1.764548 0.000000 21 H 4.541306 3.141073 2.513715 3.062982 2.514547 22 H 5.321311 2.605396 3.074402 2.500459 3.073101 23 H 5.579828 4.567371 4.442273 2.649874 2.475425 24 H 8.425072 6.239356 6.321582 5.564400 5.768001 25 H 6.978827 4.794370 4.744287 4.573405 4.636161 21 22 23 24 25 21 H 0.000000 22 H 1.771235 0.000000 23 H 2.770063 2.924376 0.000000 24 H 3.945205 3.650460 3.983469 0.000000 25 H 2.455572 2.354477 3.522450 1.693928 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.560308 -0.375315 -0.017971 2 8 0 -4.305889 -0.133737 0.898439 3 8 0 -3.758775 -1.476888 -0.790624 4 6 0 -2.323016 0.481828 -0.349694 5 7 0 -2.388624 1.811734 0.240391 6 6 0 -1.052324 -0.258348 0.133595 7 6 0 0.241183 0.439606 -0.296599 8 6 0 1.488307 -0.231722 0.285779 9 7 0 2.690097 0.449424 -0.158283 10 6 0 3.986269 0.005537 -0.049566 11 8 0 4.939238 0.652253 -0.465269 12 7 0 4.130161 -1.266487 0.509486 13 1 0 -3.116031 -1.494331 -1.518803 14 1 0 -2.260607 0.599659 -1.442128 15 1 0 -3.133191 2.344926 -0.206762 16 1 0 -2.689279 1.706163 1.210579 17 1 0 -1.064034 -1.291816 -0.238613 18 1 0 -1.097835 -0.326427 1.229705 19 1 0 0.318810 0.439605 -1.392520 20 1 0 0.196163 1.486993 0.022247 21 1 0 1.409473 -0.241239 1.387545 22 1 0 1.533939 -1.278890 -0.042510 23 1 0 2.616793 1.400758 -0.488480 24 1 0 5.098461 -1.470849 0.721159 25 1 0 3.488652 -1.539771 1.243803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6128774 0.2640264 0.2513755 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.3849956407 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.410676662 A.U. after 12 cycles Convg = 0.5689D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001527830 RMS 0.000231818 Step number 30 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 2.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00145 0.00216 0.00236 0.00262 0.00368 Eigenvalues --- 0.00409 0.00690 0.02072 0.02869 0.03068 Eigenvalues --- 0.03257 0.03484 0.03580 0.03697 0.04479 Eigenvalues --- 0.04557 0.04739 0.04781 0.04959 0.05016 Eigenvalues --- 0.05640 0.05992 0.06684 0.08238 0.08671 Eigenvalues --- 0.09507 0.12133 0.12634 0.12813 0.15739 Eigenvalues --- 0.15860 0.16008 0.16188 0.16352 0.16462 Eigenvalues --- 0.17892 0.19702 0.21642 0.22009 0.22148 Eigenvalues --- 0.23210 0.25041 0.26007 0.27659 0.27838 Eigenvalues --- 0.28369 0.30099 0.31527 0.34064 0.34285 Eigenvalues --- 0.34304 0.34331 0.34394 0.34509 0.34632 Eigenvalues --- 0.35530 0.37261 0.44099 0.44410 0.47008 Eigenvalues --- 0.52821 0.58466 0.61357 0.61588 0.68846 Eigenvalues --- 0.73455 0.76500 0.97082 1.016411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.259 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02351630 RMS(Int)= 0.00035502 Iteration 2 RMS(Cart)= 0.00052264 RMS(Int)= 0.00013959 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00013959 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27871 0.00024 0.00000 -0.00000 -0.00000 2.27871 R2 2.57020 0.00006 0.00000 0.00031 0.00031 2.57051 R3 2.91265 0.00013 0.00000 -0.00067 -0.00067 2.91197 R4 1.83573 0.00051 0.00000 0.00035 0.00035 1.83608 R5 2.75223 0.00028 0.00000 0.00305 0.00305 2.75528 R6 2.92516 -0.00027 0.00000 -0.00025 -0.00025 2.92491 R7 2.07972 -0.00014 0.00000 -0.00017 -0.00017 2.07955 R8 1.92587 -0.00000 0.00000 0.00019 0.00019 1.92606 R9 1.92975 -0.00002 0.00000 0.00068 0.00068 1.93043 R10 2.89404 0.00006 0.00000 0.00083 0.00083 2.89486 R11 2.07589 0.00010 0.00000 0.00033 0.00033 2.07622 R12 2.07712 -0.00007 0.00000 -0.00044 -0.00044 2.07668 R13 2.89391 -0.00016 0.00000 -0.00076 -0.00076 2.89315 R14 2.07618 0.00001 0.00000 0.00024 0.00024 2.07642 R15 2.07070 0.00004 0.00000 -0.00028 -0.00028 2.07042 R16 2.74202 0.00095 0.00000 0.00154 0.00154 2.74357 R17 2.08744 -0.00012 0.00000 -0.00025 -0.00025 2.08718 R18 2.07562 -0.00004 0.00000 -0.00018 -0.00018 2.07544 R19 2.59720 0.00105 0.00000 -0.00276 -0.00276 2.59444 R20 1.90801 0.00046 0.00000 0.00115 0.00115 1.90915 R21 2.31382 0.00012 0.00000 0.00122 0.00122 2.31504 R22 2.63973 -0.00153 0.00000 0.00026 0.00026 2.63999 R23 1.91243 -0.00021 0.00000 0.00133 0.00133 1.91377 R24 1.91361 -0.00032 0.00000 0.00139 0.00139 1.91501 A1 2.09875 0.00003 0.00000 0.00048 0.00048 2.09923 A2 2.15137 0.00005 0.00000 -0.00178 -0.00178 2.14959 A3 2.03229 -0.00008 0.00000 0.00136 0.00136 2.03365 A4 1.92179 0.00012 0.00000 -0.00017 -0.00017 1.92162 A5 1.96540 0.00003 0.00000 -0.00278 -0.00278 1.96262 A6 1.90272 0.00003 0.00000 0.00295 0.00295 1.90567 A7 1.89515 -0.00002 0.00000 0.00016 0.00016 1.89531 A8 1.92529 -0.00006 0.00000 0.00067 0.00067 1.92596 A9 1.88280 0.00002 0.00000 0.00142 0.00142 1.88422 A10 1.89079 -0.00000 0.00000 -0.00249 -0.00249 1.88830 A11 1.91015 -0.00008 0.00000 -0.00176 -0.00176 1.90839 A12 1.87947 -0.00004 0.00000 -0.00292 -0.00292 1.87654 A13 1.82951 0.00000 0.00000 0.00008 0.00007 1.82958 A14 1.96896 -0.00014 0.00000 -0.00264 -0.00264 1.96632 A15 1.91274 -0.00000 0.00000 -0.00064 -0.00064 1.91210 A16 1.88281 0.00003 0.00000 0.00250 0.00250 1.88531 A17 1.92046 0.00011 0.00000 -0.00045 -0.00045 1.92001 A18 1.92125 0.00003 0.00000 -0.00031 -0.00030 1.92094 A19 1.85373 -0.00003 0.00000 0.00185 0.00185 1.85559 A20 1.96192 0.00011 0.00000 0.00106 0.00106 1.96298 A21 1.91759 -0.00004 0.00000 -0.00104 -0.00104 1.91654 A22 1.89566 -0.00007 0.00000 -0.00075 -0.00075 1.89491 A23 1.89843 -0.00002 0.00000 0.00092 0.00092 1.89935 A24 1.91965 -0.00000 0.00000 0.00018 0.00019 1.91984 A25 1.86832 0.00001 0.00000 -0.00045 -0.00045 1.86787 A26 1.93085 -0.00008 0.00000 0.00001 0.00001 1.93087 A27 1.90177 0.00009 0.00000 0.00045 0.00044 1.90222 A28 1.91570 0.00001 0.00000 0.00254 0.00254 1.91825 A29 1.94808 -0.00002 0.00000 -0.00223 -0.00223 1.94585 A30 1.89828 0.00002 0.00000 0.00011 0.00011 1.89839 A31 1.86802 -0.00002 0.00000 -0.00082 -0.00082 1.86720 A32 2.22093 -0.00002 0.00000 0.00196 0.00109 2.22202 A33 2.07402 0.00003 0.00000 0.00360 0.00273 2.07676 A34 1.98084 0.00002 0.00000 0.00323 0.00235 1.98319 A35 2.13716 0.00001 0.00000 0.00104 0.00104 2.13821 A36 2.00745 -0.00000 0.00000 -0.00029 -0.00029 2.00716 A37 2.13729 -0.00002 0.00000 -0.00089 -0.00089 2.13640 A38 1.94567 -0.00023 0.00000 -0.00733 -0.00741 1.93826 A39 2.06089 0.00011 0.00000 -0.00507 -0.00515 2.05574 A40 1.98228 0.00005 0.00000 -0.00562 -0.00574 1.97654 D1 3.07121 0.00051 0.00000 0.01174 0.01174 3.08295 D2 -0.11134 0.00051 0.00000 0.01342 0.01342 -0.09792 D3 -0.33267 0.00006 0.00000 0.00522 0.00522 -0.32745 D4 1.81007 0.00002 0.00000 0.00630 0.00630 1.81637 D5 -2.41651 0.00002 0.00000 0.00506 0.00506 -2.41145 D6 2.85124 0.00006 0.00000 0.00342 0.00342 2.85467 D7 -1.28921 0.00002 0.00000 0.00451 0.00451 -1.28470 D8 0.76740 0.00002 0.00000 0.00327 0.00327 0.77066 D9 -1.18312 -0.00007 0.00000 -0.02014 -0.02014 -1.20326 D10 0.79628 -0.00013 0.00000 -0.02246 -0.02245 0.77383 D11 2.97003 -0.00009 0.00000 -0.02248 -0.02248 2.94755 D12 -1.33375 -0.00014 0.00000 -0.02480 -0.02480 -1.35855 D13 0.90789 -0.00006 0.00000 -0.02070 -0.02070 0.88719 D14 2.88729 -0.00012 0.00000 -0.02301 -0.02301 2.86428 D15 3.02538 0.00002 0.00000 0.01000 0.01000 3.03538 D16 0.87914 -0.00003 0.00000 0.01289 0.01288 0.89202 D17 -1.13191 -0.00001 0.00000 0.00966 0.00966 -1.12225 D18 -1.09120 0.00003 0.00000 0.00896 0.00896 -1.08224 D19 3.04575 -0.00002 0.00000 0.01184 0.01184 3.05759 D20 1.03469 0.00001 0.00000 0.00862 0.00862 1.04331 D21 0.96603 0.00002 0.00000 0.00958 0.00959 0.97562 D22 -1.18021 -0.00002 0.00000 0.01247 0.01247 -1.16774 D23 3.09192 -0.00000 0.00000 0.00924 0.00924 3.10117 D24 3.05619 -0.00000 0.00000 0.01199 0.01199 3.06819 D25 -1.11034 0.00002 0.00000 0.01315 0.01314 -1.09720 D26 0.92793 -0.00003 0.00000 0.01159 0.01159 0.93952 D27 -1.08506 -0.00002 0.00000 0.00898 0.00898 -1.07608 D28 1.03159 0.00001 0.00000 0.01014 0.01014 1.04173 D29 3.06986 -0.00004 0.00000 0.00858 0.00858 3.07844 D30 0.95215 0.00003 0.00000 0.01080 0.01080 0.96294 D31 3.06880 0.00005 0.00000 0.01195 0.01195 3.08074 D32 -1.17612 0.00000 0.00000 0.01039 0.01039 -1.16573 D33 3.12970 0.00001 0.00000 0.00859 0.00859 3.13830 D34 -1.00559 -0.00001 0.00000 0.00611 0.00611 -0.99949 D35 1.03477 0.00003 0.00000 0.00682 0.00682 1.04159 D36 1.00213 -0.00000 0.00000 0.00858 0.00858 1.01071 D37 -3.13317 -0.00002 0.00000 0.00609 0.00609 -3.12708 D38 -1.09280 0.00002 0.00000 0.00680 0.00680 -1.08600 D39 -1.03890 -0.00000 0.00000 0.00848 0.00848 -1.03042 D40 1.10898 -0.00002 0.00000 0.00599 0.00599 1.11498 D41 -3.13383 0.00002 0.00000 0.00671 0.00671 -3.12713 D42 -2.91812 0.00028 0.00000 0.04625 0.04626 -2.87186 D43 0.36293 0.00006 0.00000 -0.03655 -0.03656 0.32637 D44 1.24428 0.00023 0.00000 0.04720 0.04721 1.29148 D45 -1.75786 0.00001 0.00000 -0.03560 -0.03561 -1.79347 D46 -0.81278 0.00025 0.00000 0.04946 0.04947 -0.76331 D47 2.46827 0.00003 0.00000 -0.03333 -0.03335 2.43492 D48 3.13259 -0.00010 0.00000 -0.05031 -0.05031 3.08228 D49 0.04422 0.00004 0.00000 -0.04748 -0.04748 -0.00326 D50 -0.14218 0.00011 0.00000 0.02879 0.02879 -0.11339 D51 3.05264 0.00025 0.00000 0.03162 0.03162 3.08426 D52 -2.95932 0.00001 0.00000 -0.00102 -0.00106 -2.96038 D53 -0.61720 -0.00006 0.00000 -0.02344 -0.02341 -0.64061 D54 0.23550 0.00015 0.00000 0.00174 0.00170 0.23720 D55 2.57762 0.00008 0.00000 -0.02068 -0.02065 2.55698 Item Value Threshold Converged? Maximum Force 0.001528 0.002500 YES RMS Force 0.000232 0.001667 YES Maximum Displacement 0.117608 0.010000 NO RMS Displacement 0.023572 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205842 0.000000 3 O 1.360254 2.226728 0.000000 4 C 1.540950 2.421042 2.469138 0.000000 5 N 2.493261 2.803897 3.709576 1.458034 0.000000 6 C 2.517524 3.348643 3.110262 1.547798 2.468014 7 C 3.898847 4.735408 4.468729 2.563099 3.008218 8 C 5.063077 5.833811 5.502182 3.928691 4.383792 9 N 6.308827 7.100898 6.768217 5.015314 5.266689 10 C 7.554574 8.352337 7.916044 6.327084 6.629194 11 O 8.566409 9.379308 8.949580 7.253425 7.447229 12 N 7.761264 8.533827 7.991758 6.735259 7.217310 13 H 1.924249 3.018915 0.971611 2.429916 3.818686 14 H 2.160300 3.191494 2.644552 1.100453 2.079965 15 H 2.766347 2.963275 3.922270 2.036940 1.019228 16 H 2.556136 2.447601 3.897767 2.016447 1.021537 17 H 2.676552 3.639006 2.762896 2.177428 3.410304 18 H 2.761014 3.235442 3.528593 2.157706 2.694005 19 H 4.193758 5.187518 4.554755 2.831072 3.427261 20 H 4.192021 4.857049 5.014180 2.739363 2.608912 21 H 5.168582 5.744980 5.739039 4.182742 4.478903 22 H 5.183994 6.042445 5.357112 4.252369 5.005482 23 H 6.442059 7.221052 7.003819 5.020906 5.065135 24 H 8.764569 9.521836 8.979385 7.745717 8.198556 25 H 7.288638 7.971329 7.556333 6.381051 6.868214 6 7 8 9 10 6 C 0.000000 7 C 1.531896 0.000000 8 C 2.546257 1.530990 0.000000 9 N 3.821434 2.453173 1.451832 0.000000 10 C 5.046552 3.772689 2.531632 1.372918 0.000000 11 O 6.085033 4.697962 3.641200 2.278942 1.225066 12 N 5.291723 4.317533 2.845590 2.336205 1.397024 13 H 2.911319 4.064613 5.096020 6.274280 7.387964 14 H 2.161060 2.755423 4.206059 5.114719 6.410283 15 H 3.349119 3.861390 5.306734 6.106220 7.478363 16 H 2.786876 3.538955 4.718873 5.704009 7.027426 17 H 1.098690 2.169239 2.809870 4.140516 5.207855 18 H 1.098931 2.170098 2.760282 4.110434 5.262900 19 H 2.166783 1.098795 2.153348 2.678117 3.915375 20 H 2.148514 1.095620 2.166017 2.703658 4.069929 21 H 2.761474 2.159691 1.104491 2.121917 2.976327 22 H 2.792248 2.166845 1.098278 2.083302 2.754774 23 H 4.073687 2.567100 2.133119 1.010279 2.004353 24 H 6.299128 5.313911 3.843946 3.199318 1.998449 25 H 4.874020 4.121298 2.592744 2.562071 2.073286 11 12 13 14 15 11 O 0.000000 12 N 2.299319 0.000000 13 H 8.377493 7.501851 0.000000 14 H 7.241193 6.918160 2.269878 0.000000 15 H 8.229161 8.134140 4.065012 2.303670 0.000000 16 H 7.905694 7.505412 4.220906 2.904612 1.617174 17 H 6.299213 5.236494 2.415254 2.533635 4.183417 18 H 6.357313 5.374616 3.589718 3.057293 3.662196 19 H 4.694139 4.574924 3.952961 2.574655 4.083777 20 H 4.842415 4.827197 4.722320 3.004666 3.433603 21 H 4.107658 3.051613 5.505965 4.709109 5.472519 22 H 3.919713 2.639167 4.874357 4.450475 5.905158 23 H 2.441144 3.226219 6.502744 5.026815 5.809569 24 H 2.430313 1.012721 8.484988 7.923632 9.115994 25 H 3.130583 1.013377 7.168382 6.710542 7.833376 16 17 18 19 20 16 H 0.000000 17 H 3.717464 0.000000 18 H 2.603253 1.758752 0.000000 19 H 4.169368 2.501295 3.077108 0.000000 20 H 3.134195 3.062264 2.529195 1.764238 0.000000 21 H 4.575176 3.131756 2.517276 3.063368 2.516872 22 H 5.347336 2.607665 3.089528 2.500473 3.073968 23 H 5.590470 4.563997 4.445900 2.641607 2.475041 24 H 8.468862 6.229226 6.344654 5.546240 5.772070 25 H 7.034721 4.816753 4.781334 4.588555 4.650914 21 22 23 24 25 21 H 0.000000 22 H 1.770514 0.000000 23 H 2.782490 2.919989 0.000000 24 H 3.969550 3.635697 3.982246 0.000000 25 H 2.476923 2.373777 3.527722 1.691946 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.560714 -0.376472 -0.024147 2 8 0 -4.315140 -0.118103 0.880365 3 8 0 -3.754796 -1.488870 -0.782563 4 6 0 -2.318683 0.473578 -0.354754 5 7 0 -2.389515 1.810763 0.222120 6 6 0 -1.051479 -0.261614 0.144611 7 6 0 0.242968 0.442270 -0.274508 8 6 0 1.489379 -0.229962 0.307294 9 7 0 2.691022 0.465161 -0.117764 10 6 0 3.984008 0.008221 -0.052230 11 8 0 4.931328 0.647222 -0.493873 12 7 0 4.131658 -1.270002 0.491850 13 1 0 -3.097269 -1.524824 -1.496981 14 1 0 -2.246438 0.578984 -1.447761 15 1 0 -3.117223 2.344617 -0.251448 16 1 0 -2.720364 1.713678 1.183708 17 1 0 -1.055046 -1.295144 -0.228116 18 1 0 -1.106639 -0.328290 1.240129 19 1 0 0.323888 0.451418 -1.370281 20 1 0 0.193631 1.486890 0.052169 21 1 0 1.403923 -0.254084 1.408210 22 1 0 1.545216 -1.272682 -0.033044 23 1 0 2.612781 1.410570 -0.465247 24 1 0 5.106481 -1.479626 0.668996 25 1 0 3.520903 -1.531086 1.257191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6140380 0.2641917 0.2513235 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.3940075022 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.410728263 A.U. after 11 cycles Convg = 0.5805D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001488622 RMS 0.000231065 Step number 31 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00118 0.00210 0.00233 0.00259 0.00363 Eigenvalues --- 0.00421 0.00772 0.01717 0.02695 0.03067 Eigenvalues --- 0.03473 0.03512 0.03603 0.03695 0.04421 Eigenvalues --- 0.04555 0.04771 0.04813 0.04960 0.05039 Eigenvalues --- 0.05633 0.05993 0.06721 0.08253 0.08643 Eigenvalues --- 0.09534 0.12136 0.12634 0.12818 0.15776 Eigenvalues --- 0.15845 0.16034 0.16217 0.16439 0.16559 Eigenvalues --- 0.18437 0.19733 0.21659 0.22006 0.22144 Eigenvalues --- 0.23484 0.25095 0.26000 0.27664 0.27841 Eigenvalues --- 0.29228 0.30360 0.31981 0.34058 0.34284 Eigenvalues --- 0.34304 0.34328 0.34402 0.34496 0.34649 Eigenvalues --- 0.35771 0.37947 0.44101 0.44473 0.46591 Eigenvalues --- 0.52836 0.58448 0.61357 0.61550 0.68627 Eigenvalues --- 0.75670 0.77263 0.98487 1.037791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.426 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.02301380 RMS(Int)= 0.00035347 Iteration 2 RMS(Cart)= 0.00050085 RMS(Int)= 0.00016477 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016477 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27871 0.00034 0.00000 0.00004 0.00004 2.27875 R2 2.57051 -0.00027 0.00000 0.00019 0.00019 2.57070 R3 2.91197 0.00028 0.00000 -0.00013 -0.00013 2.91184 R4 1.83608 0.00034 0.00000 0.00064 0.00064 1.83671 R5 2.75528 -0.00039 0.00000 0.00266 0.00266 2.75794 R6 2.92491 -0.00014 0.00000 -0.00012 -0.00012 2.92480 R7 2.07955 -0.00015 0.00000 -0.00039 -0.00039 2.07917 R8 1.92606 -0.00008 0.00000 0.00013 0.00013 1.92619 R9 1.93043 -0.00024 0.00000 0.00054 0.00054 1.93097 R10 2.89486 -0.00011 0.00000 0.00047 0.00047 2.89533 R11 2.07622 0.00005 0.00000 0.00045 0.00045 2.07667 R12 2.07668 0.00000 0.00000 -0.00040 -0.00040 2.07628 R13 2.89315 -0.00004 0.00000 -0.00076 -0.00076 2.89240 R14 2.07642 -0.00001 0.00000 0.00028 0.00028 2.07670 R15 2.07042 0.00007 0.00000 -0.00018 -0.00018 2.07024 R16 2.74357 0.00061 0.00000 0.00236 0.00236 2.74592 R17 2.08718 -0.00019 0.00000 -0.00082 -0.00082 2.08637 R18 2.07544 -0.00002 0.00000 -0.00001 -0.00001 2.07544 R19 2.59444 0.00149 0.00000 -0.00084 -0.00084 2.59360 R20 1.90915 -0.00018 0.00000 0.00103 0.00103 1.91018 R21 2.31504 -0.00055 0.00000 0.00098 0.00098 2.31602 R22 2.63999 -0.00064 0.00000 -0.00133 -0.00133 2.63866 R23 1.91377 -0.00051 0.00000 0.00087 0.00087 1.91463 R24 1.91501 -0.00056 0.00000 0.00077 0.00077 1.91577 A1 2.09923 -0.00019 0.00000 -0.00004 -0.00004 2.09919 A2 2.14959 0.00051 0.00000 -0.00096 -0.00096 2.14863 A3 2.03365 -0.00031 0.00000 0.00111 0.00111 2.03476 A4 1.92162 0.00013 0.00000 -0.00019 -0.00019 1.92143 A5 1.96262 0.00031 0.00000 -0.00257 -0.00257 1.96005 A6 1.90567 -0.00032 0.00000 0.00255 0.00255 1.90822 A7 1.89531 -0.00003 0.00000 -0.00054 -0.00054 1.89478 A8 1.92596 -0.00004 0.00000 0.00047 0.00048 1.92644 A9 1.88422 -0.00014 0.00000 0.00134 0.00134 1.88556 A10 1.88830 0.00022 0.00000 -0.00128 -0.00128 1.88702 A11 1.90839 0.00003 0.00000 -0.00133 -0.00133 1.90707 A12 1.87654 0.00019 0.00000 -0.00217 -0.00217 1.87437 A13 1.82958 -0.00011 0.00000 0.00022 0.00022 1.82980 A14 1.96632 0.00021 0.00000 -0.00212 -0.00212 1.96420 A15 1.91210 -0.00003 0.00000 0.00016 0.00016 1.91226 A16 1.88531 -0.00015 0.00000 0.00174 0.00174 1.88705 A17 1.92001 -0.00001 0.00000 -0.00027 -0.00027 1.91974 A18 1.92094 0.00001 0.00000 -0.00039 -0.00039 1.92055 A19 1.85559 -0.00004 0.00000 0.00110 0.00110 1.85668 A20 1.96298 -0.00004 0.00000 0.00112 0.00112 1.96410 A21 1.91654 0.00004 0.00000 -0.00091 -0.00091 1.91563 A22 1.89491 -0.00002 0.00000 -0.00111 -0.00111 1.89380 A23 1.89935 -0.00001 0.00000 0.00080 0.00080 1.90015 A24 1.91984 0.00005 0.00000 0.00025 0.00025 1.92008 A25 1.86787 -0.00001 0.00000 -0.00021 -0.00021 1.86766 A26 1.93087 -0.00002 0.00000 -0.00026 -0.00026 1.93061 A27 1.90222 0.00005 0.00000 0.00112 0.00111 1.90333 A28 1.91825 -0.00007 0.00000 0.00169 0.00169 1.91994 A29 1.94585 -0.00003 0.00000 -0.00268 -0.00268 1.94316 A30 1.89839 0.00004 0.00000 0.00052 0.00052 1.89891 A31 1.86720 0.00003 0.00000 -0.00033 -0.00033 1.86686 A32 2.22202 -0.00001 0.00000 0.00087 -0.00017 2.22185 A33 2.07676 -0.00004 0.00000 0.00163 0.00059 2.07734 A34 1.98319 0.00006 0.00000 0.00140 0.00037 1.98356 A35 2.13821 -0.00003 0.00000 0.00052 0.00050 2.13871 A36 2.00716 -0.00011 0.00000 0.00048 0.00046 2.00762 A37 2.13640 0.00015 0.00000 -0.00040 -0.00042 2.13598 A38 1.93826 0.00016 0.00000 0.00157 0.00156 1.93981 A39 2.05574 -0.00000 0.00000 0.00308 0.00307 2.05881 A40 1.97654 0.00000 0.00000 0.00256 0.00255 1.97909 D1 3.08295 0.00038 0.00000 0.01962 0.01962 3.10257 D2 -0.09792 0.00038 0.00000 0.02240 0.02240 -0.07552 D3 -0.32745 0.00004 0.00000 0.00815 0.00815 -0.31930 D4 1.81637 -0.00003 0.00000 0.00883 0.00883 1.82520 D5 -2.41145 0.00004 0.00000 0.00843 0.00843 -2.40302 D6 2.85467 0.00006 0.00000 0.00526 0.00526 2.85993 D7 -1.28470 -0.00001 0.00000 0.00594 0.00594 -1.27876 D8 0.77066 0.00006 0.00000 0.00554 0.00554 0.77620 D9 -1.20326 -0.00014 0.00000 -0.02769 -0.02769 -1.23096 D10 0.77383 -0.00016 0.00000 -0.02922 -0.02922 0.74461 D11 2.94755 0.00008 0.00000 -0.02952 -0.02952 2.91803 D12 -1.35855 0.00006 0.00000 -0.03104 -0.03104 -1.38959 D13 0.88719 -0.00008 0.00000 -0.02904 -0.02904 0.85815 D14 2.86428 -0.00010 0.00000 -0.03056 -0.03056 2.83372 D15 3.03538 -0.00009 0.00000 0.00500 0.00500 3.04038 D16 0.89202 -0.00020 0.00000 0.00669 0.00669 0.89871 D17 -1.12225 -0.00005 0.00000 0.00435 0.00435 -1.11790 D18 -1.08224 0.00005 0.00000 0.00382 0.00382 -1.07842 D19 3.05759 -0.00005 0.00000 0.00551 0.00551 3.06310 D20 1.04331 0.00010 0.00000 0.00317 0.00317 1.04649 D21 0.97562 -0.00000 0.00000 0.00495 0.00495 0.98056 D22 -1.16774 -0.00011 0.00000 0.00664 0.00664 -1.16111 D23 3.10117 0.00004 0.00000 0.00430 0.00430 3.10547 D24 3.06819 -0.00005 0.00000 0.00888 0.00888 3.07707 D25 -1.09720 -0.00006 0.00000 0.01001 0.01001 -1.08718 D26 0.93952 -0.00006 0.00000 0.00861 0.00861 0.94813 D27 -1.07608 0.00005 0.00000 0.00741 0.00741 -1.06866 D28 1.04173 0.00003 0.00000 0.00855 0.00855 1.05027 D29 3.07844 0.00003 0.00000 0.00714 0.00714 3.08559 D30 0.96294 -0.00000 0.00000 0.00836 0.00836 0.97130 D31 3.08074 -0.00002 0.00000 0.00949 0.00949 3.09023 D32 -1.16573 -0.00002 0.00000 0.00809 0.00809 -1.15764 D33 3.13830 0.00001 0.00000 0.00710 0.00710 -3.13778 D34 -0.99949 -0.00001 0.00000 0.00432 0.00432 -0.99517 D35 1.04159 0.00002 0.00000 0.00553 0.00553 1.04712 D36 1.01071 -0.00001 0.00000 0.00696 0.00696 1.01767 D37 -3.12708 -0.00002 0.00000 0.00418 0.00418 -3.12290 D38 -1.08600 0.00001 0.00000 0.00539 0.00539 -1.08061 D39 -1.03042 -0.00002 0.00000 0.00662 0.00662 -1.02380 D40 1.11498 -0.00003 0.00000 0.00383 0.00383 1.11881 D41 -3.12713 -0.00000 0.00000 0.00504 0.00504 -3.12209 D42 -2.87186 0.00027 0.00000 0.05124 0.05124 -2.82062 D43 0.32637 0.00007 0.00000 -0.03928 -0.03928 0.28709 D44 1.29148 0.00023 0.00000 0.05183 0.05183 1.34331 D45 -1.79347 0.00004 0.00000 -0.03869 -0.03869 -1.83216 D46 -0.76331 0.00019 0.00000 0.05350 0.05350 -0.70981 D47 2.43492 -0.00001 0.00000 -0.03702 -0.03702 2.39790 D48 3.08228 0.00010 0.00000 -0.04374 -0.04373 3.03855 D49 -0.00326 -0.00013 0.00000 -0.05558 -0.05558 -0.05883 D50 -0.11339 0.00028 0.00000 0.04269 0.04268 -0.07070 D51 3.08426 0.00006 0.00000 0.03085 0.03084 3.11510 D52 -2.96038 0.00012 0.00000 0.00020 0.00019 -2.96019 D53 -0.64061 0.00029 0.00000 0.00891 0.00891 -0.63170 D54 0.23720 -0.00010 0.00000 -0.01166 -0.01167 0.22553 D55 2.55698 0.00008 0.00000 -0.00296 -0.00295 2.55403 Item Value Threshold Converged? Maximum Force 0.001489 0.002500 YES RMS Force 0.000231 0.001667 YES Maximum Displacement 0.111720 0.010000 NO RMS Displacement 0.023021 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205861 0.000000 3 O 1.360354 2.226803 0.000000 4 C 1.540880 2.420375 2.470000 0.000000 5 N 2.492214 2.799060 3.710512 1.459441 0.000000 6 C 2.519693 3.354140 3.110663 1.547735 2.469508 7 C 3.899693 4.737034 4.471491 2.561443 3.005078 8 C 5.066130 5.842148 5.503033 3.928188 4.385422 9 N 6.311429 7.105404 6.772960 5.014164 5.262974 10 C 7.551561 8.359240 7.906756 6.319027 6.628026 11 O 8.557307 9.380992 8.932875 7.239694 7.442235 12 N 7.763557 8.549620 7.984666 6.731120 7.221835 13 H 1.924467 3.019494 0.971947 2.430188 3.823096 14 H 2.159689 3.188665 2.646961 1.100248 2.082010 15 H 2.776812 2.975982 3.931897 2.037318 1.019298 16 H 2.541585 2.424670 3.885006 2.016354 1.021823 17 H 2.682579 3.650484 2.765946 2.177666 3.412303 18 H 2.762912 3.243637 3.525599 2.158800 2.698205 19 H 4.191487 5.184002 4.558845 2.823630 3.414857 20 H 4.191408 4.853920 5.016817 2.739917 2.606290 21 H 5.172507 5.756724 5.736374 4.185580 4.488522 22 H 5.191905 6.058459 5.361490 4.253457 5.008921 23 H 6.437869 7.219539 7.000014 5.013775 5.058632 24 H 8.769118 9.543947 8.969957 7.743470 8.209332 25 H 7.313634 8.009793 7.572032 6.398747 6.892722 6 7 8 9 10 6 C 0.000000 7 C 1.532143 0.000000 8 C 2.547086 1.530590 0.000000 9 N 3.823006 2.453632 1.453079 0.000000 10 C 5.043638 3.766418 2.532255 1.372475 0.000000 11 O 6.078600 4.688516 3.641515 2.279305 1.225584 12 N 5.291950 4.313543 2.846791 2.335575 1.396318 13 H 2.898127 4.058296 5.079864 6.266917 7.358173 14 H 2.159898 2.754168 4.202131 5.112690 6.391307 15 H 3.347282 3.845810 5.296894 6.086665 7.458055 16 H 2.802408 3.555850 4.746573 5.725931 7.060049 17 H 1.098928 2.169438 2.807509 4.142331 5.197279 18 H 1.098719 2.169870 2.764692 4.112497 5.272560 19 H 2.166442 1.098945 2.153699 2.682116 3.898108 20 H 2.147834 1.095522 2.165772 2.701017 4.070672 21 H 2.761389 2.159845 1.104059 2.120786 2.993392 22 H 2.797236 2.167722 1.098274 2.084756 2.741166 23 H 4.071156 2.562623 2.135044 1.010823 2.004616 24 H 6.301999 5.311540 3.848314 3.199718 1.999203 25 H 4.893384 4.133405 2.605272 2.562176 2.074825 11 12 13 14 15 11 O 0.000000 12 N 2.298869 0.000000 13 H 8.340977 7.468368 0.000000 14 H 7.213783 6.901138 2.279119 0.000000 15 H 8.200977 8.122807 4.077648 2.295258 0.000000 16 H 7.936572 7.545029 4.212707 2.902227 1.617592 17 H 6.283499 5.227770 2.395516 2.530042 4.182613 18 H 6.366354 5.389308 3.571011 3.057187 3.669452 19 H 4.668488 4.561384 3.952826 2.566303 4.052626 20 H 4.842933 4.829037 4.721531 3.010320 3.418749 21 H 4.128561 3.067687 5.483926 4.708681 5.475884 22 H 3.903206 2.626911 4.855996 4.444014 5.896918 23 H 2.440505 3.226597 6.488840 5.015665 5.782710 24 H 2.430042 1.013181 8.445543 7.903974 9.109300 25 H 3.131564 1.013783 7.156397 6.717072 7.846637 16 17 18 19 20 16 H 0.000000 17 H 3.730632 0.000000 18 H 2.626414 1.759494 0.000000 19 H 4.173667 2.503847 3.076746 0.000000 20 H 3.150812 3.061995 2.524841 1.764139 0.000000 21 H 4.613481 3.125180 2.521243 3.063797 2.518868 22 H 5.376490 2.609484 3.101380 2.500268 3.074548 23 H 5.611579 4.558584 4.448892 2.629541 2.474986 24 H 8.519052 6.219347 6.367151 5.528501 5.779161 25 H 7.093394 4.828639 4.812775 4.594200 4.664721 21 22 23 24 25 21 H 0.000000 22 H 1.769944 0.000000 23 H 2.794360 2.914274 0.000000 24 H 3.995754 3.621885 3.984883 0.000000 25 H 2.499624 2.379718 3.534143 1.694087 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.560426 -0.378462 -0.031720 2 8 0 -4.326757 -0.105674 0.858462 3 8 0 -3.746863 -1.500948 -0.777261 4 6 0 -2.314172 0.466929 -0.358027 5 7 0 -2.391902 1.809685 0.208483 6 6 0 -1.050487 -0.263106 0.157368 7 6 0 0.245024 0.444405 -0.253169 8 6 0 1.490353 -0.226198 0.331770 9 7 0 2.692190 0.479865 -0.078718 10 6 0 3.981148 0.008800 -0.059425 11 8 0 4.921475 0.642076 -0.525046 12 7 0 4.134781 -1.269842 0.480182 13 1 0 -3.068463 -1.557465 -1.470990 14 1 0 -2.232188 0.562589 -1.451038 15 1 0 -3.097071 2.346752 -0.294772 16 1 0 -2.759394 1.719936 1.157702 17 1 0 -1.046841 -1.297972 -0.212338 18 1 0 -1.114649 -0.325519 1.252435 19 1 0 0.329929 0.457682 -1.348748 20 1 0 0.191062 1.487677 0.076739 21 1 0 1.399327 -0.258505 1.431596 22 1 0 1.554985 -1.266252 -0.015096 23 1 0 2.608096 1.415924 -0.450853 24 1 0 5.113147 -1.491176 0.622824 25 1 0 3.545096 -1.529462 1.262885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6126369 0.2643721 0.2513309 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.3801921615 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.410772646 A.U. after 11 cycles Convg = 0.6384D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001536155 RMS 0.000308619 Step number 32 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 1.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00097 0.00210 0.00235 0.00257 0.00360 Eigenvalues --- 0.00440 0.00785 0.01478 0.02778 0.03067 Eigenvalues --- 0.03469 0.03541 0.03644 0.04045 0.04425 Eigenvalues --- 0.04555 0.04773 0.04837 0.04966 0.05055 Eigenvalues --- 0.05622 0.05987 0.06727 0.08281 0.08611 Eigenvalues --- 0.09589 0.12139 0.12641 0.12820 0.15780 Eigenvalues --- 0.15879 0.16042 0.16220 0.16462 0.16586 Eigenvalues --- 0.18639 0.19718 0.21701 0.22002 0.22212 Eigenvalues --- 0.23616 0.25130 0.26024 0.27655 0.27855 Eigenvalues --- 0.29438 0.30378 0.32170 0.34066 0.34285 Eigenvalues --- 0.34302 0.34313 0.34409 0.34492 0.34631 Eigenvalues --- 0.35754 0.39361 0.44099 0.45000 0.46098 Eigenvalues --- 0.52882 0.58808 0.61359 0.61535 0.67745 Eigenvalues --- 0.75088 0.79711 0.98537 1.085791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.311 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02128936 RMS(Int)= 0.00029213 Iteration 2 RMS(Cart)= 0.00045730 RMS(Int)= 0.00013029 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27875 0.00040 0.00000 0.00013 0.00013 2.27888 R2 2.57070 -0.00052 0.00000 -0.00011 -0.00011 2.57059 R3 2.91184 0.00031 0.00000 0.00041 0.00041 2.91225 R4 1.83671 0.00003 0.00000 0.00050 0.00050 1.83721 R5 2.75794 -0.00096 0.00000 0.00061 0.00061 2.75855 R6 2.92480 -0.00005 0.00000 -0.00019 -0.00019 2.92461 R7 2.07917 -0.00011 0.00000 -0.00038 -0.00038 2.07878 R8 1.92619 -0.00015 0.00000 -0.00009 -0.00009 1.92610 R9 1.93097 -0.00042 0.00000 -0.00004 -0.00004 1.93092 R10 2.89533 -0.00020 0.00000 0.00005 0.00005 2.89538 R11 2.07667 -0.00000 0.00000 0.00034 0.00034 2.07701 R12 2.07628 0.00006 0.00000 -0.00015 -0.00015 2.07613 R13 2.89240 0.00010 0.00000 -0.00026 -0.00026 2.89214 R14 2.07670 -0.00004 0.00000 0.00013 0.00013 2.07684 R15 2.07024 0.00010 0.00000 0.00003 0.00003 2.07027 R16 2.74592 0.00015 0.00000 0.00192 0.00192 2.74784 R17 2.08637 -0.00013 0.00000 -0.00069 -0.00069 2.08568 R18 2.07544 -0.00001 0.00000 -0.00014 -0.00014 2.07529 R19 2.59360 0.00154 0.00000 0.00054 0.00054 2.59414 R20 1.91018 -0.00072 0.00000 0.00027 0.00027 1.91045 R21 2.31602 -0.00109 0.00000 0.00002 0.00002 2.31604 R22 2.63866 -0.00042 0.00000 -0.00063 -0.00063 2.63803 R23 1.91463 -0.00102 0.00000 0.00007 0.00007 1.91470 R24 1.91577 -0.00102 0.00000 -0.00001 -0.00001 1.91576 A1 2.09919 -0.00027 0.00000 -0.00025 -0.00025 2.09893 A2 2.14863 0.00078 0.00000 0.00055 0.00055 2.14918 A3 2.03476 -0.00051 0.00000 -0.00021 -0.00022 2.03454 A4 1.92143 0.00016 0.00000 0.00035 0.00035 1.92178 A5 1.96005 0.00052 0.00000 -0.00066 -0.00067 1.95939 A6 1.90822 -0.00053 0.00000 0.00131 0.00131 1.90953 A7 1.89478 -0.00004 0.00000 -0.00123 -0.00123 1.89355 A8 1.92644 -0.00005 0.00000 -0.00012 -0.00012 1.92632 A9 1.88556 -0.00024 0.00000 0.00044 0.00044 1.88600 A10 1.88702 0.00035 0.00000 0.00026 0.00026 1.88728 A11 1.90707 0.00013 0.00000 -0.00032 -0.00032 1.90675 A12 1.87437 0.00035 0.00000 -0.00026 -0.00026 1.87411 A13 1.82980 -0.00019 0.00000 0.00007 0.00007 1.82987 A14 1.96420 0.00044 0.00000 -0.00058 -0.00058 1.96362 A15 1.91226 -0.00005 0.00000 0.00092 0.00092 1.91318 A16 1.88705 -0.00029 0.00000 0.00002 0.00002 1.88707 A17 1.91974 -0.00010 0.00000 0.00016 0.00016 1.91990 A18 1.92055 0.00001 0.00000 -0.00030 -0.00030 1.92026 A19 1.85668 -0.00004 0.00000 -0.00021 -0.00021 1.85647 A20 1.96410 -0.00014 0.00000 0.00071 0.00071 1.96482 A21 1.91563 0.00011 0.00000 -0.00019 -0.00019 1.91544 A22 1.89380 0.00002 0.00000 -0.00087 -0.00087 1.89292 A23 1.90015 -0.00003 0.00000 0.00010 0.00010 1.90025 A24 1.92008 0.00006 0.00000 0.00015 0.00015 1.92023 A25 1.86766 -0.00002 0.00000 0.00006 0.00006 1.86772 A26 1.93061 0.00011 0.00000 0.00022 0.00022 1.93082 A27 1.90333 -0.00004 0.00000 0.00039 0.00039 1.90372 A28 1.91994 -0.00017 0.00000 0.00070 0.00070 1.92064 A29 1.94316 -0.00005 0.00000 -0.00228 -0.00228 1.94088 A30 1.89891 0.00006 0.00000 0.00072 0.00072 1.89963 A31 1.86686 0.00009 0.00000 0.00028 0.00028 1.86714 A32 2.22185 0.00007 0.00000 -0.00029 -0.00111 2.22073 A33 2.07734 -0.00009 0.00000 -0.00088 -0.00170 2.07564 A34 1.98356 0.00001 0.00000 -0.00089 -0.00172 1.98184 A35 2.13871 -0.00003 0.00000 0.00012 0.00012 2.13883 A36 2.00762 -0.00026 0.00000 -0.00035 -0.00035 2.00727 A37 2.13598 0.00027 0.00000 0.00017 0.00017 2.13615 A38 1.93981 0.00014 0.00000 -0.00215 -0.00216 1.93765 A39 2.05881 -0.00022 0.00000 -0.00241 -0.00242 2.05639 A40 1.97909 -0.00000 0.00000 -0.00229 -0.00230 1.97678 D1 3.10257 0.00014 0.00000 0.01793 0.01793 3.12049 D2 -0.07552 0.00014 0.00000 0.02049 0.02049 -0.05504 D3 -0.31930 0.00003 0.00000 0.01003 0.01003 -0.30926 D4 1.82520 -0.00006 0.00000 0.01036 0.01036 1.83557 D5 -2.40302 0.00004 0.00000 0.01071 0.01071 -2.39232 D6 2.85993 0.00007 0.00000 0.00741 0.00741 2.86734 D7 -1.27876 -0.00003 0.00000 0.00774 0.00774 -1.27102 D8 0.77620 0.00007 0.00000 0.00809 0.00808 0.78428 D9 -1.23096 -0.00017 0.00000 -0.01979 -0.01979 -1.25075 D10 0.74461 -0.00014 0.00000 -0.02000 -0.02000 0.72462 D11 2.91803 0.00019 0.00000 -0.02092 -0.02092 2.89710 D12 -1.38959 0.00022 0.00000 -0.02113 -0.02113 -1.41072 D13 0.85815 -0.00006 0.00000 -0.02143 -0.02143 0.83672 D14 2.83372 -0.00004 0.00000 -0.02164 -0.02164 2.81208 D15 3.04038 -0.00017 0.00000 0.00039 0.00039 3.04078 D16 0.89871 -0.00030 0.00000 -0.00007 -0.00007 0.89864 D17 -1.11790 -0.00007 0.00000 -0.00033 -0.00033 -1.11823 D18 -1.07842 0.00009 0.00000 0.00037 0.00037 -1.07805 D19 3.06310 -0.00005 0.00000 -0.00010 -0.00010 3.06300 D20 1.04649 0.00018 0.00000 -0.00036 -0.00036 1.04613 D21 0.98056 -0.00002 0.00000 0.00099 0.00099 0.98155 D22 -1.16111 -0.00016 0.00000 0.00052 0.00052 -1.16058 D23 3.10547 0.00007 0.00000 0.00026 0.00026 3.10573 D24 3.07707 -0.00008 0.00000 0.00225 0.00225 3.07932 D25 -1.08718 -0.00014 0.00000 0.00273 0.00273 -1.08445 D26 0.94813 -0.00008 0.00000 0.00221 0.00221 0.95034 D27 -1.06866 0.00008 0.00000 0.00315 0.00315 -1.06551 D28 1.05027 0.00003 0.00000 0.00363 0.00363 1.05390 D29 3.08559 0.00008 0.00000 0.00310 0.00310 3.08869 D30 0.97130 -0.00002 0.00000 0.00282 0.00282 0.97411 D31 3.09023 -0.00007 0.00000 0.00330 0.00330 3.09353 D32 -1.15764 -0.00002 0.00000 0.00277 0.00277 -1.15487 D33 -3.13778 0.00003 0.00000 0.00729 0.00729 -3.13050 D34 -0.99517 0.00001 0.00000 0.00483 0.00483 -0.99034 D35 1.04712 -0.00000 0.00000 0.00580 0.00580 1.05292 D36 1.01767 -0.00000 0.00000 0.00698 0.00698 1.02465 D37 -3.12290 -0.00002 0.00000 0.00452 0.00452 -3.11838 D38 -1.08061 -0.00003 0.00000 0.00549 0.00549 -1.07512 D39 -1.02380 0.00001 0.00000 0.00676 0.00676 -1.01704 D40 1.11881 -0.00001 0.00000 0.00430 0.00430 1.12311 D41 -3.12209 -0.00003 0.00000 0.00527 0.00527 -3.11682 D42 -2.82062 0.00023 0.00000 0.05255 0.05253 -2.76809 D43 0.28709 0.00005 0.00000 -0.02791 -0.02790 0.25920 D44 1.34331 0.00024 0.00000 0.05346 0.05344 1.39675 D45 -1.83216 0.00006 0.00000 -0.02700 -0.02699 -1.85915 D46 -0.70981 0.00012 0.00000 0.05401 0.05400 -0.65581 D47 2.39790 -0.00005 0.00000 -0.02645 -0.02643 2.37147 D48 3.03855 -0.00016 0.00000 -0.04599 -0.04597 2.99258 D49 -0.05883 0.00002 0.00000 -0.04451 -0.04450 -0.10333 D50 -0.07070 0.00001 0.00000 0.03082 0.03080 -0.03990 D51 3.11510 0.00019 0.00000 0.03229 0.03228 -3.13581 D52 -2.96019 0.00009 0.00000 0.00223 0.00222 -2.95797 D53 -0.63170 0.00002 0.00000 -0.00613 -0.00613 -0.63782 D54 0.22553 0.00028 0.00000 0.00370 0.00369 0.22923 D55 2.55403 0.00020 0.00000 -0.00466 -0.00465 2.54937 Item Value Threshold Converged? Maximum Force 0.001536 0.002500 YES RMS Force 0.000309 0.001667 YES Maximum Displacement 0.108542 0.010000 NO RMS Displacement 0.021317 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205930 0.000000 3 O 1.360298 2.226650 0.000000 4 C 1.541097 2.420986 2.469978 0.000000 5 N 2.492105 2.797707 3.711302 1.459763 0.000000 6 C 2.520958 3.360197 3.107732 1.547636 2.469583 7 C 3.900363 4.741257 4.469534 2.560887 3.004200 8 C 5.067922 5.850134 5.499914 3.928130 4.385681 9 N 6.313611 7.111364 6.773245 5.014365 5.260611 10 C 7.546815 8.365476 7.892178 6.311416 6.626576 11 O 8.544710 9.381042 8.908252 7.224492 7.436276 12 N 7.760971 8.561562 7.968416 6.725104 7.224344 13 H 1.924840 3.019981 0.972210 2.429688 3.826386 14 H 2.158814 3.185803 2.648379 1.100045 2.082460 15 H 2.785553 2.986117 3.941012 2.037345 1.019249 16 H 2.533657 2.413436 3.877697 2.016436 1.021801 17 H 2.685015 3.658032 2.762979 2.178392 3.413048 18 H 2.764526 3.252751 3.521633 2.158674 2.698010 19 H 4.190941 5.185103 4.557786 2.821575 3.411776 20 H 4.191237 4.855962 5.015197 2.739418 2.605013 21 H 5.173254 5.765662 5.729906 4.185497 4.490895 22 H 5.197385 6.071385 5.361106 4.255534 5.011149 23 H 6.433975 7.220251 6.992894 5.008202 5.053773 24 H 8.767390 9.560186 8.950811 7.737786 8.215591 25 H 7.337155 8.047169 7.583444 6.417176 6.916020 6 7 8 9 10 6 C 0.000000 7 C 1.532168 0.000000 8 C 2.547600 1.530453 0.000000 9 N 3.824359 2.454529 1.454095 0.000000 10 C 5.039768 3.759753 2.532729 1.372761 0.000000 11 O 6.069329 4.676745 3.640443 2.279644 1.225594 12 N 5.289523 4.307567 2.847602 2.335271 1.395984 13 H 2.882123 4.046390 5.060951 6.255403 7.324293 14 H 2.159858 2.754064 4.201508 5.114105 6.375741 15 H 3.345133 3.835703 5.288995 6.073050 7.442080 16 H 2.812783 3.568935 4.764113 5.740194 7.082423 17 H 1.099107 2.169707 2.806979 4.145350 5.187634 18 H 1.098639 2.169617 2.766345 4.112527 5.279027 19 H 2.166381 1.099016 2.153706 2.686090 3.879446 20 H 2.147221 1.095540 2.165774 2.698889 4.071070 21 H 2.760104 2.159738 1.103693 2.119782 3.011241 22 H 2.801100 2.168055 1.098198 2.086100 2.727789 23 H 4.067947 2.558512 2.135061 1.010967 2.003894 24 H 6.300879 5.305709 3.850600 3.198481 1.997511 25 H 4.913340 4.146031 2.618500 2.561100 2.073058 11 12 13 14 15 11 O 0.000000 12 N 2.298688 0.000000 13 H 8.297061 7.427124 0.000000 14 H 7.186914 6.884846 2.287816 0.000000 15 H 8.176920 8.112759 4.090501 2.288518 0.000000 16 H 7.956930 7.573301 4.207750 2.899984 1.617580 17 H 6.266487 5.216638 2.372830 2.530730 4.182045 18 H 6.371147 5.400679 3.551940 3.057022 3.671496 19 H 4.639137 4.541617 3.945896 2.564441 4.036579 20 H 4.841225 4.831508 4.713990 3.011391 3.407239 21 H 4.149431 3.089285 5.459692 4.708061 5.473492 22 H 3.885643 2.610465 4.835858 4.443618 5.891311 23 H 2.438685 3.225871 6.471758 5.008339 5.763191 24 H 2.428185 1.013218 8.398350 7.884034 9.101429 25 H 3.129505 1.013778 7.141965 6.727235 7.860941 16 17 18 19 20 16 H 0.000000 17 H 3.738777 0.000000 18 H 2.639948 1.759438 0.000000 19 H 4.181301 2.505314 3.076565 0.000000 20 H 3.164350 3.061861 2.522770 1.764250 0.000000 21 H 4.634971 3.120574 2.521249 3.063655 2.520671 22 H 5.395403 2.612528 3.108484 2.498749 3.074791 23 H 5.624920 4.554739 4.448306 2.621611 2.472907 24 H 8.554667 6.206636 6.384313 5.503873 5.784536 25 H 7.141405 4.842052 4.843631 4.596549 4.681282 21 22 23 24 25 21 H 0.000000 22 H 1.769773 0.000000 23 H 2.801035 2.909136 0.000000 24 H 4.024298 3.604151 3.983928 0.000000 25 H 2.529317 2.382790 3.537103 1.692830 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.558873 -0.381567 -0.038973 2 8 0 -4.338564 -0.097945 0.836189 3 8 0 -3.733374 -1.514124 -0.771963 4 6 0 -2.310359 0.462491 -0.361088 5 7 0 -2.394583 1.809327 0.195551 6 6 0 -1.049365 -0.261546 0.168856 7 6 0 0.247466 0.446336 -0.236941 8 6 0 1.490796 -0.218347 0.358552 9 7 0 2.693639 0.494662 -0.040424 10 6 0 3.977745 0.009859 -0.063023 11 8 0 4.909423 0.633711 -0.557864 12 7 0 4.134195 -1.271554 0.468273 13 1 0 -3.035376 -1.587761 -1.444696 14 1 0 -2.220916 0.550152 -1.453981 15 1 0 -3.082619 2.347537 -0.329620 16 1 0 -2.788058 1.727249 1.134976 17 1 0 -1.040287 -1.299341 -0.192994 18 1 0 -1.121423 -0.316048 1.263775 19 1 0 0.338853 0.454788 -1.332118 20 1 0 0.188659 1.490964 0.087867 21 1 0 1.391523 -0.250163 1.457310 22 1 0 1.563790 -1.258169 0.012892 23 1 0 2.604666 1.421217 -0.434929 24 1 0 5.114630 -1.501158 0.580691 25 1 0 3.569466 -1.522800 1.271829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6071601 0.2647407 0.2515275 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.4405546342 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.410806590 A.U. after 11 cycles Convg = 0.8203D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001368352 RMS 0.000290894 Step number 33 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 1.45D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00091 0.00210 0.00234 0.00254 0.00358 Eigenvalues --- 0.00443 0.00808 0.01337 0.03000 0.03079 Eigenvalues --- 0.03465 0.03572 0.03752 0.04356 0.04453 Eigenvalues --- 0.04600 0.04772 0.04863 0.04972 0.05086 Eigenvalues --- 0.05617 0.05982 0.06730 0.08291 0.08590 Eigenvalues --- 0.09609 0.12145 0.12663 0.12808 0.15765 Eigenvalues --- 0.15873 0.16040 0.16230 0.16456 0.16641 Eigenvalues --- 0.18533 0.19707 0.21748 0.22009 0.22219 Eigenvalues --- 0.23636 0.25098 0.26042 0.27653 0.27865 Eigenvalues --- 0.29502 0.30039 0.31975 0.34069 0.34283 Eigenvalues --- 0.34296 0.34308 0.34408 0.34506 0.34598 Eigenvalues --- 0.35699 0.39525 0.44097 0.45200 0.45807 Eigenvalues --- 0.52812 0.58837 0.61351 0.61436 0.66073 Eigenvalues --- 0.73598 0.79714 0.97776 1.066411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.238 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01911828 RMS(Int)= 0.00025249 Iteration 2 RMS(Cart)= 0.00038767 RMS(Int)= 0.00012330 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012330 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27888 0.00029 0.00000 0.00016 0.00016 2.27904 R2 2.57059 -0.00056 0.00000 -0.00038 -0.00038 2.57021 R3 2.91225 0.00020 0.00000 0.00051 0.00051 2.91276 R4 1.83721 -0.00022 0.00000 0.00029 0.00029 1.83750 R5 2.75855 -0.00102 0.00000 -0.00054 -0.00054 2.75802 R6 2.92461 0.00009 0.00000 0.00003 0.00003 2.92464 R7 2.07878 -0.00004 0.00000 -0.00036 -0.00036 2.07842 R8 1.92610 -0.00014 0.00000 -0.00021 -0.00021 1.92589 R9 1.93092 -0.00038 0.00000 -0.00030 -0.00030 1.93062 R10 2.89538 -0.00025 0.00000 -0.00041 -0.00041 2.89497 R11 2.07701 -0.00004 0.00000 0.00028 0.00028 2.07729 R12 2.07613 0.00009 0.00000 0.00001 0.00001 2.07614 R13 2.89214 0.00018 0.00000 0.00017 0.00017 2.89231 R14 2.07684 -0.00004 0.00000 0.00010 0.00010 2.07694 R15 2.07027 0.00008 0.00000 0.00015 0.00015 2.07042 R16 2.74784 -0.00009 0.00000 0.00188 0.00188 2.74973 R17 2.08568 -0.00011 0.00000 -0.00080 -0.00080 2.08488 R18 2.07529 -0.00001 0.00000 -0.00017 -0.00017 2.07512 R19 2.59414 0.00137 0.00000 0.00193 0.00193 2.59607 R20 1.91045 -0.00080 0.00000 -0.00011 -0.00011 1.91034 R21 2.31604 -0.00111 0.00000 -0.00051 -0.00051 2.31553 R22 2.63803 0.00014 0.00000 -0.00086 -0.00086 2.63717 R23 1.91470 -0.00091 0.00000 -0.00057 -0.00057 1.91414 R24 1.91576 -0.00085 0.00000 -0.00061 -0.00061 1.91515 A1 2.09893 -0.00023 0.00000 -0.00024 -0.00024 2.09869 A2 2.14918 0.00069 0.00000 0.00117 0.00117 2.15035 A3 2.03454 -0.00046 0.00000 -0.00085 -0.00085 2.03369 A4 1.92178 0.00011 0.00000 0.00053 0.00053 1.92232 A5 1.95939 0.00047 0.00000 0.00021 0.00021 1.95960 A6 1.90953 -0.00052 0.00000 0.00011 0.00011 1.90963 A7 1.89355 -0.00004 0.00000 -0.00150 -0.00150 1.89204 A8 1.92632 -0.00002 0.00000 -0.00042 -0.00042 1.92590 A9 1.88600 -0.00022 0.00000 0.00031 0.00031 1.88631 A10 1.88728 0.00034 0.00000 0.00133 0.00133 1.88861 A11 1.90675 0.00017 0.00000 0.00066 0.00066 1.90741 A12 1.87411 0.00037 0.00000 0.00113 0.00113 1.87525 A13 1.82987 -0.00019 0.00000 0.00024 0.00024 1.83011 A14 1.96362 0.00047 0.00000 0.00030 0.00030 1.96392 A15 1.91318 -0.00003 0.00000 0.00152 0.00152 1.91470 A16 1.88707 -0.00029 0.00000 -0.00110 -0.00110 1.88597 A17 1.91990 -0.00015 0.00000 0.00038 0.00038 1.92028 A18 1.92026 0.00000 0.00000 -0.00024 -0.00024 1.92002 A19 1.85647 -0.00002 0.00000 -0.00095 -0.00095 1.85553 A20 1.96482 -0.00019 0.00000 0.00031 0.00031 1.96512 A21 1.91544 0.00012 0.00000 0.00020 0.00020 1.91564 A22 1.89292 0.00006 0.00000 -0.00078 -0.00078 1.89214 A23 1.90025 -0.00000 0.00000 0.00002 0.00002 1.90027 A24 1.92023 0.00006 0.00000 -0.00001 -0.00001 1.92022 A25 1.86772 -0.00003 0.00000 0.00026 0.00026 1.86798 A26 1.93082 0.00011 0.00000 0.00028 0.00028 1.93110 A27 1.90372 -0.00007 0.00000 0.00025 0.00025 1.90397 A28 1.92064 -0.00016 0.00000 -0.00017 -0.00017 1.92046 A29 1.94088 -0.00001 0.00000 -0.00164 -0.00164 1.93924 A30 1.89963 0.00003 0.00000 0.00066 0.00066 1.90029 A31 1.86714 0.00009 0.00000 0.00064 0.00064 1.86778 A32 2.22073 0.00006 0.00000 -0.00138 -0.00215 2.21858 A33 2.07564 -0.00009 0.00000 -0.00273 -0.00350 2.07214 A34 1.98184 0.00001 0.00000 -0.00267 -0.00345 1.97839 A35 2.13883 -0.00001 0.00000 0.00015 0.00014 2.13897 A36 2.00727 -0.00022 0.00000 -0.00036 -0.00037 2.00690 A37 2.13615 0.00023 0.00000 0.00050 0.00050 2.13665 A38 1.93765 0.00027 0.00000 0.00038 0.00038 1.93803 A39 2.05639 -0.00023 0.00000 -0.00107 -0.00107 2.05531 A40 1.97678 -0.00002 0.00000 -0.00040 -0.00041 1.97638 D1 3.12049 -0.00009 0.00000 0.01554 0.01554 3.13603 D2 -0.05504 -0.00008 0.00000 0.01811 0.01811 -0.03693 D3 -0.30926 0.00002 0.00000 0.00868 0.00869 -0.30058 D4 1.83557 -0.00006 0.00000 0.00837 0.00837 1.84393 D5 -2.39232 0.00003 0.00000 0.00916 0.00916 -2.38316 D6 2.86734 0.00003 0.00000 0.00607 0.00607 2.87340 D7 -1.27102 -0.00005 0.00000 0.00575 0.00575 -1.26527 D8 0.78428 0.00005 0.00000 0.00654 0.00654 0.79082 D9 -1.25075 -0.00014 0.00000 -0.01653 -0.01653 -1.26727 D10 0.72462 -0.00008 0.00000 -0.01533 -0.01533 0.70928 D11 2.89710 0.00022 0.00000 -0.01651 -0.01651 2.88060 D12 -1.41072 0.00028 0.00000 -0.01531 -0.01531 -1.42603 D13 0.83672 -0.00004 0.00000 -0.01806 -0.01806 0.81866 D14 2.81208 0.00001 0.00000 -0.01686 -0.01686 2.79522 D15 3.04078 -0.00017 0.00000 -0.00389 -0.00389 3.03688 D16 0.89864 -0.00027 0.00000 -0.00569 -0.00569 0.89295 D17 -1.11823 -0.00007 0.00000 -0.00476 -0.00476 -1.12299 D18 -1.07805 0.00006 0.00000 -0.00384 -0.00384 -1.08189 D19 3.06300 -0.00005 0.00000 -0.00564 -0.00564 3.05737 D20 1.04613 0.00016 0.00000 -0.00471 -0.00471 1.04142 D21 0.98155 -0.00003 0.00000 -0.00292 -0.00291 0.97864 D22 -1.16058 -0.00013 0.00000 -0.00471 -0.00471 -1.16529 D23 3.10573 0.00007 0.00000 -0.00378 -0.00378 3.10195 D24 3.07932 -0.00009 0.00000 -0.00269 -0.00270 3.07662 D25 -1.08445 -0.00014 0.00000 -0.00232 -0.00232 -1.08677 D26 0.95034 -0.00007 0.00000 -0.00234 -0.00234 0.94800 D27 -1.06551 0.00008 0.00000 -0.00026 -0.00026 -1.06577 D28 1.05390 0.00003 0.00000 0.00012 0.00012 1.05403 D29 3.08869 0.00010 0.00000 0.00010 0.00010 3.08879 D30 0.97411 -0.00003 0.00000 -0.00133 -0.00133 0.97279 D31 3.09353 -0.00008 0.00000 -0.00095 -0.00095 3.09258 D32 -1.15487 -0.00002 0.00000 -0.00097 -0.00097 -1.15584 D33 -3.13050 0.00000 0.00000 0.00428 0.00428 -3.12622 D34 -0.99034 0.00002 0.00000 0.00257 0.00257 -0.98777 D35 1.05292 -0.00001 0.00000 0.00339 0.00339 1.05631 D36 1.02465 -0.00002 0.00000 0.00380 0.00380 1.02845 D37 -3.11838 -0.00001 0.00000 0.00209 0.00209 -3.11629 D38 -1.07512 -0.00003 0.00000 0.00291 0.00291 -1.07221 D39 -1.01704 -0.00002 0.00000 0.00348 0.00348 -1.01356 D40 1.12311 -0.00001 0.00000 0.00177 0.00177 1.12488 D41 -3.11682 -0.00003 0.00000 0.00259 0.00259 -3.11422 D42 -2.76809 0.00018 0.00000 0.05460 0.05458 -2.71352 D43 0.25920 0.00005 0.00000 -0.02338 -0.02336 0.23584 D44 1.39675 0.00020 0.00000 0.05521 0.05518 1.45193 D45 -1.85915 0.00007 0.00000 -0.02278 -0.02275 -1.88190 D46 -0.65581 0.00008 0.00000 0.05498 0.05496 -0.60085 D47 2.37147 -0.00006 0.00000 -0.02300 -0.02297 2.34850 D48 2.99258 -0.00001 0.00000 -0.04049 -0.04047 2.95211 D49 -0.10333 -0.00016 0.00000 -0.04754 -0.04752 -0.15085 D50 -0.03990 0.00013 0.00000 0.03396 0.03394 -0.00595 D51 -3.13581 -0.00002 0.00000 0.02691 0.02689 -3.10892 D52 -2.95797 0.00021 0.00000 0.00799 0.00799 -2.94997 D53 -0.63782 0.00024 0.00000 0.00670 0.00670 -0.63112 D54 0.22923 0.00007 0.00000 0.00096 0.00096 0.23019 D55 2.54937 0.00009 0.00000 -0.00033 -0.00033 2.54904 Item Value Threshold Converged? Maximum Force 0.001368 0.002500 YES RMS Force 0.000291 0.001667 YES Maximum Displacement 0.089154 0.010000 NO RMS Displacement 0.019159 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206014 0.000000 3 O 1.360096 2.226391 0.000000 4 C 1.541365 2.422054 2.469395 0.000000 5 N 2.492274 2.798100 3.711495 1.459479 0.000000 6 C 2.521285 3.364757 3.104064 1.547653 2.469006 7 C 3.900433 4.745859 4.464845 2.560981 3.005999 8 C 5.068384 5.855786 5.495489 3.928332 4.385684 9 N 6.314971 7.117175 6.770483 5.015374 5.261181 10 C 7.539364 8.369051 7.872849 6.303362 6.626662 11 O 8.529112 9.378501 8.878079 7.208508 7.432034 12 N 7.755884 8.568791 7.949950 6.719388 7.226670 13 H 1.925124 3.020268 0.972366 2.428717 3.828224 14 H 2.157789 3.183425 2.648337 1.099855 2.082299 15 H 2.793893 2.996472 3.949205 2.037470 1.019137 16 H 2.529269 2.407984 3.873395 2.016872 1.021641 17 H 2.684265 3.660388 2.757677 2.179629 3.413206 18 H 2.766233 3.260337 3.519953 2.157865 2.694278 19 H 4.190654 5.188152 4.552368 2.822988 3.416704 20 H 4.191068 4.860691 5.010929 2.737858 2.605713 21 H 5.173135 5.771755 5.725043 4.184319 4.488568 22 H 5.199138 6.078021 5.357668 4.257429 5.012445 23 H 6.429205 7.222011 6.981515 5.002900 5.052910 24 H 8.761821 9.569783 8.928465 7.731445 8.220460 25 H 7.353217 8.074780 7.588328 6.430621 6.933581 6 7 8 9 10 6 C 0.000000 7 C 1.531953 0.000000 8 C 2.547758 1.530544 0.000000 9 N 3.825437 2.455653 1.455092 0.000000 10 C 5.034397 3.752266 2.533186 1.373783 0.000000 11 O 6.058069 4.663723 3.638922 2.280410 1.225326 12 N 5.286357 4.301748 2.849084 2.335473 1.395531 13 H 2.867580 4.032256 5.043554 6.241944 7.287582 14 H 2.160730 2.754115 4.202867 5.116490 6.360524 15 H 3.343150 3.829699 5.282642 6.064445 7.429873 16 H 2.820500 3.581711 4.776607 5.753235 7.101520 17 H 1.099253 2.169905 2.807684 4.148238 5.176705 18 H 1.098644 2.169258 2.765754 4.111846 5.283415 19 H 2.166379 1.099068 2.153842 2.688823 3.858042 20 H 2.146513 1.095620 2.165906 2.698353 4.072086 21 H 2.759302 2.159689 1.103271 2.119168 3.030181 22 H 2.802716 2.167941 1.098108 2.087375 2.714436 23 H 4.063699 2.553680 2.133807 1.010909 2.002557 24 H 6.297967 5.299525 3.852871 3.198257 1.997135 25 H 4.927878 4.154424 2.627821 2.558070 2.071740 11 12 13 14 15 11 O 0.000000 12 N 2.298366 0.000000 13 H 8.249091 7.387897 0.000000 14 H 7.159894 6.871760 2.294264 0.000000 15 H 8.157217 8.104837 4.101598 2.283123 0.000000 16 H 7.974111 7.595165 4.204613 2.898240 1.617516 17 H 6.247977 5.206158 2.353125 2.534961 4.182227 18 H 6.373142 5.408985 3.537540 3.056939 3.669948 19 H 4.607374 4.521244 3.933882 2.566187 4.031591 20 H 4.839015 4.834571 4.702574 3.008109 3.397819 21 H 4.169456 3.112067 5.440412 4.707870 5.467114 22 H 3.869079 2.595505 4.817648 4.447204 5.887439 23 H 2.436103 3.224361 6.450145 5.000265 5.749908 24 H 2.428426 1.012917 8.352751 7.866961 9.094657 25 H 3.128293 1.013452 7.125436 6.734971 7.871005 16 17 18 19 20 16 H 0.000000 17 H 3.743731 0.000000 18 H 2.647179 1.758934 0.000000 19 H 4.193613 2.505767 3.076423 0.000000 20 H 3.178649 3.061684 2.522143 1.764527 0.000000 21 H 4.646745 3.119493 2.519750 3.063520 2.521460 22 H 5.407532 2.614884 3.109962 2.497583 3.074732 23 H 5.638771 4.549775 4.446742 2.612213 2.471377 24 H 8.581951 6.193737 6.396701 5.478833 5.789828 25 H 7.177875 4.851002 4.867461 4.593294 4.695304 21 22 23 24 25 21 H 0.000000 22 H 1.769780 0.000000 23 H 2.805604 2.903586 0.000000 24 H 4.052206 3.587608 3.982887 0.000000 25 H 2.558100 2.379819 3.537355 1.692082 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.555796 -0.386069 -0.046468 2 8 0 -4.348203 -0.097449 0.815656 3 8 0 -3.716801 -1.525578 -0.771352 4 6 0 -2.307112 0.460350 -0.362965 5 7 0 -2.398982 1.809074 0.187108 6 6 0 -1.047969 -0.257493 0.179707 7 6 0 0.250062 0.449022 -0.223817 8 6 0 1.490842 -0.206757 0.386905 9 7 0 2.695321 0.508789 -0.006183 10 6 0 3.973199 0.008529 -0.069809 11 8 0 4.895905 0.621504 -0.593545 12 7 0 4.132520 -1.271152 0.463613 13 1 0 -3.001858 -1.610460 -1.424917 14 1 0 -2.211481 0.543145 -1.455522 15 1 0 -3.072838 2.348438 -0.354781 16 1 0 -2.812672 1.732593 1.118109 17 1 0 -1.034637 -1.298930 -0.171846 18 1 0 -1.126840 -0.302361 1.274597 19 1 0 0.349246 0.447253 -1.318399 20 1 0 0.186128 1.496538 0.090838 21 1 0 1.383108 -0.230394 1.484649 22 1 0 1.570393 -1.248651 0.049311 23 1 0 2.601767 1.423651 -0.425958 24 1 0 5.113174 -1.509210 0.551053 25 1 0 3.587940 -1.511884 1.283714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5976346 0.2651949 0.2519018 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.5368038266 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.410835329 A.U. after 11 cycles Convg = 0.8704D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000940617 RMS 0.000224704 Step number 34 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.39D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00107 0.00211 0.00236 0.00249 0.00359 Eigenvalues --- 0.00429 0.00823 0.01284 0.03069 0.03374 Eigenvalues --- 0.03475 0.03583 0.03754 0.04389 0.04555 Eigenvalues --- 0.04610 0.04766 0.04814 0.04961 0.05073 Eigenvalues --- 0.05615 0.05980 0.06712 0.08289 0.08591 Eigenvalues --- 0.09570 0.12152 0.12647 0.12795 0.15731 Eigenvalues --- 0.15876 0.16037 0.16244 0.16427 0.16489 Eigenvalues --- 0.17897 0.19694 0.21770 0.22037 0.22212 Eigenvalues --- 0.23384 0.25060 0.26047 0.27642 0.27881 Eigenvalues --- 0.28443 0.29937 0.31649 0.34070 0.34279 Eigenvalues --- 0.34293 0.34307 0.34402 0.34538 0.34572 Eigenvalues --- 0.35601 0.37996 0.44095 0.44671 0.45868 Eigenvalues --- 0.52834 0.58746 0.61205 0.61383 0.63687 Eigenvalues --- 0.71004 0.77719 0.96289 1.023761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.260 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01030063 RMS(Int)= 0.00007368 Iteration 2 RMS(Cart)= 0.00011443 RMS(Int)= 0.00003416 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003416 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27904 0.00013 0.00000 0.00008 0.00008 2.27911 R2 2.57021 -0.00044 0.00000 -0.00041 -0.00041 2.56980 R3 2.91276 0.00009 0.00000 0.00046 0.00046 2.91322 R4 1.83750 -0.00040 0.00000 -0.00003 -0.00003 1.83748 R5 2.75802 -0.00087 0.00000 -0.00170 -0.00170 2.75632 R6 2.92464 0.00017 0.00000 0.00023 0.00023 2.92487 R7 2.07842 0.00003 0.00000 -0.00014 -0.00014 2.07829 R8 1.92589 -0.00010 0.00000 -0.00023 -0.00023 1.92566 R9 1.93062 -0.00027 0.00000 -0.00046 -0.00046 1.93016 R10 2.89497 -0.00018 0.00000 -0.00054 -0.00054 2.89443 R11 2.07729 -0.00006 0.00000 0.00003 0.00003 2.07732 R12 2.07614 0.00009 0.00000 0.00019 0.00019 2.07633 R13 2.89231 0.00020 0.00000 0.00053 0.00053 2.89284 R14 2.07694 -0.00004 0.00000 -0.00001 -0.00001 2.07693 R15 2.07042 0.00005 0.00000 0.00020 0.00020 2.07063 R16 2.74973 -0.00022 0.00000 0.00091 0.00091 2.75063 R17 2.08488 -0.00006 0.00000 -0.00052 -0.00052 2.08436 R18 2.07512 -0.00001 0.00000 -0.00011 -0.00011 2.07501 R19 2.59607 0.00094 0.00000 0.00230 0.00230 2.59838 R20 1.91034 -0.00062 0.00000 -0.00040 -0.00040 1.90994 R21 2.31553 -0.00086 0.00000 -0.00087 -0.00087 2.31466 R22 2.63717 0.00044 0.00000 -0.00026 -0.00026 2.63691 R23 1.91414 -0.00062 0.00000 -0.00081 -0.00081 1.91333 R24 1.91515 -0.00055 0.00000 -0.00081 -0.00081 1.91434 A1 2.09869 -0.00018 0.00000 -0.00022 -0.00022 2.09847 A2 2.15035 0.00043 0.00000 0.00137 0.00137 2.15172 A3 2.03369 -0.00026 0.00000 -0.00114 -0.00114 2.03255 A4 1.92232 0.00003 0.00000 0.00028 0.00028 1.92259 A5 1.95960 0.00032 0.00000 0.00116 0.00116 1.96076 A6 1.90963 -0.00035 0.00000 -0.00123 -0.00123 1.90840 A7 1.89204 -0.00002 0.00000 -0.00074 -0.00074 1.89130 A8 1.92590 -0.00002 0.00000 -0.00065 -0.00065 1.92525 A9 1.88631 -0.00017 0.00000 -0.00032 -0.00032 1.88599 A10 1.88861 0.00024 0.00000 0.00184 0.00184 1.89045 A11 1.90741 0.00014 0.00000 0.00118 0.00118 1.90859 A12 1.87525 0.00026 0.00000 0.00170 0.00170 1.87694 A13 1.83011 -0.00013 0.00000 0.00025 0.00024 1.83036 A14 1.96392 0.00038 0.00000 0.00121 0.00120 1.96513 A15 1.91470 -0.00001 0.00000 0.00129 0.00129 1.91598 A16 1.88597 -0.00023 0.00000 -0.00184 -0.00183 1.88413 A17 1.92028 -0.00015 0.00000 0.00055 0.00054 1.92082 A18 1.92002 -0.00001 0.00000 -0.00012 -0.00012 1.91989 A19 1.85553 -0.00000 0.00000 -0.00126 -0.00126 1.85426 A20 1.96512 -0.00018 0.00000 -0.00025 -0.00025 1.96487 A21 1.91564 0.00010 0.00000 0.00056 0.00056 1.91620 A22 1.89214 0.00007 0.00000 -0.00021 -0.00021 1.89193 A23 1.90027 0.00001 0.00000 -0.00021 -0.00021 1.90006 A24 1.92022 0.00003 0.00000 -0.00024 -0.00024 1.91998 A25 1.86798 -0.00002 0.00000 0.00038 0.00038 1.86836 A26 1.93110 0.00017 0.00000 0.00066 0.00066 1.93176 A27 1.90397 -0.00009 0.00000 -0.00031 -0.00031 1.90366 A28 1.92046 -0.00013 0.00000 -0.00077 -0.00077 1.91969 A29 1.93924 -0.00004 0.00000 -0.00101 -0.00101 1.93823 A30 1.90029 0.00002 0.00000 0.00076 0.00076 1.90105 A31 1.86778 0.00008 0.00000 0.00065 0.00065 1.86844 A32 2.21858 0.00002 0.00000 -0.00131 -0.00153 2.21705 A33 2.07214 -0.00006 0.00000 -0.00246 -0.00267 2.06946 A34 1.97839 0.00002 0.00000 -0.00222 -0.00244 1.97595 A35 2.13897 -0.00005 0.00000 -0.00021 -0.00021 2.13875 A36 2.00690 -0.00014 0.00000 -0.00049 -0.00049 2.00641 A37 2.13665 0.00019 0.00000 0.00074 0.00074 2.13739 A38 1.93803 0.00027 0.00000 0.00220 0.00220 1.94023 A39 2.05531 -0.00022 0.00000 -0.00020 -0.00020 2.05511 A40 1.97638 0.00000 0.00000 0.00107 0.00107 1.97745 D1 3.13603 -0.00029 0.00000 0.00414 0.00415 3.14018 D2 -0.03693 -0.00029 0.00000 0.00451 0.00451 -0.03242 D3 -0.30058 -0.00001 0.00000 0.00088 0.00088 -0.29970 D4 1.84393 -0.00007 0.00000 -0.00003 -0.00003 1.84390 D5 -2.38316 0.00001 0.00000 0.00105 0.00105 -2.38210 D6 2.87340 -0.00000 0.00000 0.00054 0.00054 2.87394 D7 -1.26527 -0.00006 0.00000 -0.00037 -0.00037 -1.26565 D8 0.79082 0.00002 0.00000 0.00071 0.00071 0.79154 D9 -1.26727 -0.00005 0.00000 -0.00206 -0.00206 -1.26934 D10 0.70928 0.00000 0.00000 -0.00032 -0.00032 0.70897 D11 2.88060 0.00019 0.00000 -0.00082 -0.00082 2.87977 D12 -1.42603 0.00024 0.00000 0.00092 0.00092 -1.42511 D13 0.81866 0.00001 0.00000 -0.00248 -0.00248 0.81617 D14 2.79522 0.00006 0.00000 -0.00074 -0.00074 2.79447 D15 3.03688 -0.00011 0.00000 -0.00487 -0.00487 3.03201 D16 0.89295 -0.00017 0.00000 -0.00734 -0.00734 0.88561 D17 -1.12299 -0.00004 0.00000 -0.00552 -0.00552 -1.12851 D18 -1.08189 0.00004 0.00000 -0.00468 -0.00468 -1.08657 D19 3.05737 -0.00002 0.00000 -0.00716 -0.00716 3.05021 D20 1.04142 0.00011 0.00000 -0.00533 -0.00533 1.03609 D21 0.97864 -0.00003 0.00000 -0.00435 -0.00435 0.97429 D22 -1.16529 -0.00009 0.00000 -0.00682 -0.00682 -1.17212 D23 3.10195 0.00004 0.00000 -0.00500 -0.00499 3.09695 D24 3.07662 -0.00008 0.00000 -0.00796 -0.00796 3.06866 D25 -1.08677 -0.00012 0.00000 -0.00800 -0.00800 -1.09477 D26 0.94800 -0.00005 0.00000 -0.00735 -0.00735 0.94065 D27 -1.06577 0.00006 0.00000 -0.00506 -0.00506 -1.07083 D28 1.05403 0.00002 0.00000 -0.00510 -0.00510 1.04893 D29 3.08879 0.00009 0.00000 -0.00445 -0.00445 3.08435 D30 0.97279 -0.00004 0.00000 -0.00635 -0.00635 0.96644 D31 3.09258 -0.00008 0.00000 -0.00638 -0.00638 3.08620 D32 -1.15584 -0.00001 0.00000 -0.00574 -0.00574 -1.16157 D33 -3.12622 0.00002 0.00000 0.00186 0.00186 -3.12436 D34 -0.98777 0.00001 0.00000 0.00082 0.00082 -0.98695 D35 1.05631 -0.00002 0.00000 0.00099 0.00099 1.05729 D36 1.02845 0.00000 0.00000 0.00146 0.00146 1.02991 D37 -3.11629 -0.00000 0.00000 0.00042 0.00042 -3.11587 D38 -1.07221 -0.00004 0.00000 0.00059 0.00059 -1.07162 D39 -1.01356 0.00001 0.00000 0.00126 0.00125 -1.01231 D40 1.12488 -0.00000 0.00000 0.00022 0.00022 1.12510 D41 -3.11422 -0.00004 0.00000 0.00038 0.00038 -3.11384 D42 -2.71352 0.00011 0.00000 0.03211 0.03210 -2.68142 D43 0.23584 0.00002 0.00000 -0.00870 -0.00869 0.22715 D44 1.45193 0.00014 0.00000 0.03273 0.03273 1.48466 D45 -1.88190 0.00005 0.00000 -0.00807 -0.00806 -1.88996 D46 -0.60085 0.00006 0.00000 0.03206 0.03205 -0.56880 D47 2.34850 -0.00003 0.00000 -0.00875 -0.00874 2.33976 D48 2.95211 -0.00010 0.00000 -0.02358 -0.02357 2.92854 D49 -0.15085 -0.00009 0.00000 -0.02487 -0.02486 -0.17571 D50 -0.00595 -0.00001 0.00000 0.01541 0.01540 0.00945 D51 -3.10892 -0.00000 0.00000 0.01412 0.01411 -3.09481 D52 -2.94997 0.00009 0.00000 0.00496 0.00496 -2.94502 D53 -0.63112 0.00015 0.00000 0.00876 0.00876 -0.62236 D54 0.23019 0.00010 0.00000 0.00369 0.00369 0.23388 D55 2.54904 0.00017 0.00000 0.00749 0.00749 2.55653 Item Value Threshold Converged? Maximum Force 0.000941 0.002500 YES RMS Force 0.000225 0.001667 YES Maximum Displacement 0.048072 0.010000 NO RMS Displacement 0.010314 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206055 0.000000 3 O 1.359878 2.226094 0.000000 4 C 1.541608 2.423188 2.468559 0.000000 5 N 2.492710 2.800687 3.710881 1.458580 0.000000 6 C 2.520482 3.364674 3.102082 1.547773 2.467825 7 C 3.900077 4.747793 4.460849 2.561872 3.008746 8 C 5.067365 5.854674 5.493639 3.928758 4.384087 9 N 6.315334 7.118349 6.768758 5.017125 5.262425 10 C 7.534185 8.367517 7.861645 6.300032 6.627433 11 O 8.518745 9.373923 8.858998 7.200044 7.430842 12 N 7.750477 8.566046 7.939180 6.716426 7.226695 13 H 1.925100 3.020177 0.972350 2.427442 3.827028 14 H 2.157397 3.183490 2.646766 1.099782 2.081231 15 H 2.796227 3.000878 3.950779 2.037396 1.019013 16 H 2.531321 2.412521 3.874887 2.017105 1.021397 17 H 2.681075 3.655933 2.753834 2.180695 3.412446 18 H 2.766376 3.260503 3.521241 2.156669 2.689138 19 H 4.192056 5.192363 4.547114 2.828288 3.427315 20 H 4.190513 4.864521 5.006355 2.735628 2.606616 21 H 5.170324 5.768038 5.723890 4.181332 4.480511 22 H 5.198010 6.075183 5.356337 4.259406 5.011933 23 H 6.426930 7.223095 6.974507 5.001476 5.054871 24 H 8.755300 9.567155 8.914647 7.727761 8.221716 25 H 7.355530 8.078845 7.587156 6.434343 6.937968 6 7 8 9 10 6 C 0.000000 7 C 1.531666 0.000000 8 C 2.547539 1.530823 0.000000 9 N 3.826024 2.456834 1.455573 0.000000 10 C 5.030965 3.748294 2.533741 1.375002 0.000000 11 O 6.050427 4.655663 3.637667 2.280970 1.224867 12 N 5.283400 4.298178 2.850187 2.336019 1.395391 13 H 2.863517 4.025052 5.040019 6.238080 7.271586 14 H 2.162155 2.755075 4.206513 5.120779 6.355851 15 H 3.342534 3.831757 5.281377 6.065605 7.429279 16 H 2.819878 3.584834 4.773628 5.753178 7.103883 17 H 1.099270 2.170061 2.810126 4.151161 5.171611 18 H 1.098746 2.168992 2.762562 4.109766 5.283263 19 H 2.166533 1.099063 2.153928 2.690529 3.845458 20 H 2.146187 1.095729 2.166059 2.698874 4.073308 21 H 2.758350 2.159501 1.102996 2.118665 3.041649 22 H 2.802265 2.167581 1.098049 2.088299 2.707481 23 H 4.061383 2.551521 2.132455 1.010695 2.001919 24 H 6.294573 5.295725 3.854183 3.199274 1.998140 25 H 4.931522 4.156135 2.630395 2.555538 2.071150 11 12 13 14 15 11 O 0.000000 12 N 2.298311 0.000000 13 H 8.223743 7.372672 0.000000 14 H 7.147272 6.868392 2.293734 0.000000 15 H 8.153594 8.103930 4.103254 2.282120 0.000000 16 H 7.976336 7.596387 4.204986 2.897904 1.617375 17 H 6.237257 5.200837 2.349033 2.540335 4.183025 18 H 6.371362 5.409645 3.536579 3.056971 3.665616 19 H 4.587852 4.508066 3.924872 2.572621 4.042680 20 H 4.837500 4.836881 4.693878 3.002046 3.395661 21 H 4.180860 3.127078 5.437872 4.707860 5.458939 22 H 3.859840 2.586556 4.815940 4.454830 5.888548 23 H 2.434478 3.223473 6.439365 4.998159 5.750673 24 H 2.431048 1.012490 8.333424 7.861377 9.094495 25 H 3.128870 1.013025 7.120163 6.738939 7.874758 16 17 18 19 20 16 H 0.000000 17 H 3.741810 0.000000 18 H 2.642450 1.758198 0.000000 19 H 4.203040 2.504578 3.076407 0.000000 20 H 3.182926 3.061660 2.523955 1.764860 0.000000 21 H 4.637327 3.122200 2.515597 3.063204 2.521244 22 H 5.404266 2.617334 3.105347 2.496743 3.074460 23 H 5.641432 4.548058 4.444688 2.608529 2.470568 24 H 8.585468 6.186248 6.398747 5.463298 5.793602 25 H 7.183088 4.852853 4.873889 4.586569 4.702368 21 22 23 24 25 21 H 0.000000 22 H 1.769939 0.000000 23 H 2.806035 2.901063 0.000000 24 H 4.069315 3.577365 3.983336 0.000000 25 H 2.575387 2.371938 3.536427 1.691966 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.553091 -0.389284 -0.049894 2 8 0 -4.349480 -0.104135 0.809771 3 8 0 -3.707409 -1.529037 -0.775439 4 6 0 -2.306250 0.461225 -0.363865 5 7 0 -2.401853 1.809118 0.185225 6 6 0 -1.047069 -0.253578 0.183053 7 6 0 0.251645 0.450431 -0.221565 8 6 0 1.490317 -0.196817 0.403080 9 7 0 2.696550 0.517217 0.010843 10 6 0 3.970633 0.006956 -0.072684 11 8 0 4.887844 0.610564 -0.615527 12 7 0 4.129839 -1.270374 0.466014 13 1 0 -2.988130 -1.613136 -1.424308 14 1 0 -2.209499 0.544161 -1.456239 15 1 0 -3.074266 2.348314 -0.358388 16 1 0 -2.816956 1.733854 1.115428 17 1 0 -1.032981 -1.297495 -0.161089 18 1 0 -1.128267 -0.292079 1.278118 19 1 0 0.357028 0.436912 -1.315480 20 1 0 0.184443 1.501196 0.081747 21 1 0 1.376141 -0.209024 1.500083 22 1 0 1.572974 -1.241842 0.076276 23 1 0 2.601274 1.424163 -0.424906 24 1 0 5.109246 -1.515376 0.542642 25 1 0 3.592491 -1.504115 1.292356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5889338 0.2655057 0.2522566 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.6125835186 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.410856893 A.U. after 11 cycles Convg = 0.5918D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000452454 RMS 0.000125770 Step number 35 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 7.69D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00121 0.00213 0.00235 0.00240 0.00348 Eigenvalues --- 0.00384 0.00831 0.01322 0.02951 0.03073 Eigenvalues --- 0.03470 0.03558 0.03748 0.04428 0.04541 Eigenvalues --- 0.04645 0.04772 0.04800 0.04955 0.05019 Eigenvalues --- 0.05617 0.06003 0.06703 0.08260 0.08625 Eigenvalues --- 0.09508 0.12157 0.12578 0.12823 0.15693 Eigenvalues --- 0.15811 0.16032 0.16143 0.16277 0.16412 Eigenvalues --- 0.17618 0.19692 0.21588 0.22034 0.22193 Eigenvalues --- 0.23075 0.25030 0.26010 0.27683 0.27788 Eigenvalues --- 0.28326 0.30214 0.31572 0.34067 0.34280 Eigenvalues --- 0.34297 0.34309 0.34388 0.34506 0.34670 Eigenvalues --- 0.35342 0.36892 0.44097 0.44471 0.46154 Eigenvalues --- 0.52926 0.58642 0.61122 0.61404 0.62648 Eigenvalues --- 0.69789 0.76441 0.95819 1.010951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.402 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.89607 -0.89607 Cosine: 0.615 > 0.500 Length: 1.632 GDIIS step was calculated using 2 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.01145476 RMS(Int)= 0.00008856 Iteration 2 RMS(Cart)= 0.00010158 RMS(Int)= 0.00005508 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005508 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27911 0.00002 0.00007 0.00000 0.00007 2.27918 R2 2.56980 -0.00020 -0.00037 -0.00011 -0.00048 2.56932 R3 2.91322 -0.00002 0.00041 -0.00008 0.00033 2.91355 R4 1.83748 -0.00041 -0.00003 -0.00035 -0.00037 1.83710 R5 2.75632 -0.00045 -0.00152 -0.00076 -0.00228 2.75404 R6 2.92487 0.00016 0.00020 -0.00003 0.00018 2.92504 R7 2.07829 0.00007 -0.00012 0.00019 0.00007 2.07836 R8 1.92566 -0.00003 -0.00021 -0.00001 -0.00022 1.92544 R9 1.93016 -0.00009 -0.00041 -0.00011 -0.00052 1.92964 R10 2.89443 -0.00009 -0.00049 -0.00011 -0.00059 2.89384 R11 2.07732 -0.00007 0.00003 -0.00017 -0.00014 2.07718 R12 2.07633 0.00006 0.00017 0.00011 0.00028 2.07661 R13 2.89284 0.00014 0.00047 0.00027 0.00074 2.89358 R14 2.07693 -0.00003 -0.00001 -0.00007 -0.00008 2.07685 R15 2.07063 0.00001 0.00018 0.00003 0.00021 2.07084 R16 2.75063 -0.00026 0.00081 -0.00061 0.00020 2.75084 R17 2.08436 0.00000 -0.00047 0.00015 -0.00032 2.08404 R18 2.07501 -0.00001 -0.00010 -0.00007 -0.00017 2.07484 R19 2.59838 0.00039 0.00207 0.00004 0.00211 2.60049 R20 1.90994 -0.00034 -0.00036 -0.00032 -0.00068 1.90925 R21 2.31466 -0.00040 -0.00078 -0.00023 -0.00100 2.31366 R22 2.63691 0.00032 -0.00024 0.00054 0.00030 2.63721 R23 1.91333 -0.00029 -0.00072 -0.00021 -0.00093 1.91240 R24 1.91434 -0.00023 -0.00072 -0.00011 -0.00083 1.91351 A1 2.09847 -0.00008 -0.00020 0.00003 -0.00017 2.09831 A2 2.15172 0.00009 0.00123 -0.00006 0.00117 2.15289 A3 2.03255 -0.00001 -0.00102 0.00002 -0.00100 2.03154 A4 1.92259 0.00001 0.00025 0.00021 0.00046 1.92305 A5 1.96076 0.00012 0.00104 0.00077 0.00181 1.96256 A6 1.90840 -0.00015 -0.00110 -0.00062 -0.00173 1.90668 A7 1.89130 0.00001 -0.00066 0.00028 -0.00038 1.89093 A8 1.92525 0.00001 -0.00058 -0.00010 -0.00067 1.92458 A9 1.88599 -0.00009 -0.00029 -0.00050 -0.00079 1.88520 A10 1.89045 0.00010 0.00165 0.00017 0.00181 1.89226 A11 1.90859 0.00007 0.00105 0.00021 0.00126 1.90985 A12 1.87694 0.00011 0.00152 0.00047 0.00199 1.87893 A13 1.83036 -0.00005 0.00022 -0.00021 0.00000 1.83036 A14 1.96513 0.00022 0.00108 0.00064 0.00172 1.96685 A15 1.91598 -0.00001 0.00116 -0.00031 0.00085 1.91683 A16 1.88413 -0.00011 -0.00164 -0.00033 -0.00197 1.88216 A17 1.92082 -0.00011 0.00049 -0.00007 0.00042 1.92124 A18 1.91989 -0.00001 -0.00011 0.00021 0.00010 1.92000 A19 1.85426 0.00002 -0.00113 -0.00020 -0.00133 1.85293 A20 1.96487 -0.00014 -0.00022 -0.00059 -0.00081 1.96406 A21 1.91620 0.00006 0.00050 0.00016 0.00067 1.91687 A22 1.89193 0.00006 -0.00019 0.00046 0.00028 1.89221 A23 1.90006 0.00002 -0.00019 -0.00004 -0.00022 1.89984 A24 1.91998 0.00002 -0.00021 -0.00008 -0.00029 1.91969 A25 1.86836 -0.00002 0.00034 0.00011 0.00045 1.86882 A26 1.93176 0.00012 0.00059 0.00029 0.00088 1.93264 A27 1.90366 -0.00008 -0.00028 -0.00048 -0.00076 1.90290 A28 1.91969 -0.00006 -0.00069 -0.00020 -0.00089 1.91880 A29 1.93823 -0.00000 -0.00090 0.00056 -0.00035 1.93788 A30 1.90105 -0.00002 0.00068 -0.00031 0.00038 1.90143 A31 1.86844 0.00005 0.00059 0.00013 0.00072 1.86916 A32 2.21705 0.00003 -0.00137 0.00029 -0.00142 2.21564 A33 2.06946 -0.00003 -0.00240 0.00007 -0.00267 2.06679 A34 1.97595 -0.00001 -0.00218 0.00003 -0.00251 1.97345 A35 2.13875 -0.00003 -0.00019 0.00021 0.00002 2.13877 A36 2.00641 -0.00004 -0.00043 -0.00026 -0.00070 2.00571 A37 2.13739 0.00007 0.00066 0.00014 0.00080 2.13818 A38 1.94023 0.00015 0.00197 -0.00116 0.00081 1.94104 A39 2.05511 -0.00015 -0.00018 -0.00206 -0.00224 2.05288 A40 1.97745 -0.00000 0.00096 -0.00157 -0.00062 1.97683 D1 3.14018 -0.00036 0.00371 -0.00745 -0.00374 3.13644 D2 -0.03242 -0.00034 0.00404 -0.00784 -0.00381 -0.03623 D3 -0.29970 -0.00002 0.00079 -0.00218 -0.00139 -0.30109 D4 1.84390 -0.00003 -0.00003 -0.00222 -0.00225 1.84165 D5 -2.38210 0.00001 0.00094 -0.00221 -0.00126 -2.38336 D6 2.87394 -0.00003 0.00048 -0.00177 -0.00129 2.87265 D7 -1.26565 -0.00004 -0.00034 -0.00182 -0.00215 -1.26780 D8 0.79154 -0.00000 0.00064 -0.00180 -0.00116 0.79038 D9 -1.26934 0.00002 -0.00185 0.01275 0.01090 -1.25844 D10 0.70897 0.00005 -0.00029 0.01285 0.01257 0.72153 D11 2.87977 0.00012 -0.00074 0.01308 0.01234 2.89212 D12 -1.42511 0.00015 0.00082 0.01319 0.01401 -1.41110 D13 0.81617 0.00005 -0.00223 0.01323 0.01101 0.82718 D14 2.79447 0.00008 -0.00066 0.01334 0.01267 2.80715 D15 3.03201 -0.00005 -0.00436 -0.00159 -0.00596 3.02606 D16 0.88561 -0.00006 -0.00658 -0.00173 -0.00832 0.87729 D17 -1.12851 -0.00001 -0.00494 -0.00115 -0.00610 -1.13461 D18 -1.08657 0.00000 -0.00420 -0.00112 -0.00531 -1.09188 D19 3.05021 -0.00000 -0.00641 -0.00126 -0.00767 3.04254 D20 1.03609 0.00005 -0.00478 -0.00067 -0.00545 1.03064 D21 0.97429 -0.00003 -0.00389 -0.00168 -0.00557 0.96872 D22 -1.17212 -0.00004 -0.00611 -0.00182 -0.00793 -1.18005 D23 3.09695 0.00001 -0.00448 -0.00124 -0.00571 3.09124 D24 3.06866 -0.00003 -0.00713 -0.00192 -0.00905 3.05961 D25 -1.09477 -0.00006 -0.00717 -0.00225 -0.00942 -1.10419 D26 0.94065 -0.00001 -0.00659 -0.00176 -0.00835 0.93230 D27 -1.07083 0.00002 -0.00453 -0.00191 -0.00644 -1.07727 D28 1.04893 0.00000 -0.00457 -0.00224 -0.00681 1.04212 D29 3.08435 0.00005 -0.00399 -0.00175 -0.00574 3.07861 D30 0.96644 -0.00003 -0.00569 -0.00207 -0.00776 0.95868 D31 3.08620 -0.00005 -0.00572 -0.00240 -0.00812 3.07807 D32 -1.16157 -0.00000 -0.00514 -0.00191 -0.00705 -1.16863 D33 -3.12436 -0.00001 0.00167 -0.00238 -0.00071 -3.12507 D34 -0.98695 0.00001 0.00073 -0.00182 -0.00108 -0.98803 D35 1.05729 -0.00002 0.00088 -0.00205 -0.00117 1.05612 D36 1.02991 -0.00001 0.00131 -0.00217 -0.00086 1.02905 D37 -3.11587 0.00001 0.00038 -0.00161 -0.00124 -3.11710 D38 -1.07162 -0.00002 0.00053 -0.00185 -0.00132 -1.07294 D39 -1.01231 -0.00001 0.00112 -0.00224 -0.00112 -1.01342 D40 1.12510 0.00000 0.00019 -0.00168 -0.00149 1.12361 D41 -3.11384 -0.00002 0.00034 -0.00191 -0.00157 -3.11541 D42 -2.68142 0.00006 0.02876 0.00095 0.02970 -2.65172 D43 0.22715 0.00001 -0.00779 0.00314 -0.00463 0.22252 D44 1.48466 0.00009 0.02932 0.00099 0.03030 1.51496 D45 -1.88996 0.00003 -0.00723 0.00318 -0.00403 -1.89399 D46 -0.56880 0.00004 0.02872 0.00069 0.02939 -0.53941 D47 2.33976 -0.00001 -0.00783 0.00287 -0.00494 2.33482 D48 2.92854 -0.00005 -0.02112 0.00030 -0.02082 2.90772 D49 -0.17571 -0.00012 -0.02228 -0.00215 -0.02442 -0.20013 D50 0.00945 0.00000 0.01380 -0.00179 0.01200 0.02144 D51 -3.09481 -0.00007 0.01265 -0.00424 0.00840 -3.08641 D52 -2.94502 0.00010 0.00444 0.00419 0.00863 -2.93638 D53 -0.62236 0.00011 0.00785 -0.00156 0.00629 -0.61608 D54 0.23388 0.00003 0.00331 0.00174 0.00505 0.23893 D55 2.55653 0.00004 0.00671 -0.00401 0.00271 2.55924 Item Value Threshold Converged? Maximum Force 0.000452 0.002500 YES RMS Force 0.000126 0.001667 YES Maximum Displacement 0.054418 0.010000 NO RMS Displacement 0.011454 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206093 0.000000 3 O 1.359625 2.225797 0.000000 4 C 1.541784 2.424128 2.467740 0.000000 5 N 2.493374 2.803966 3.710143 1.457373 0.000000 6 C 2.519159 3.363013 3.100572 1.547867 2.466350 7 C 3.899500 4.748964 4.456796 2.563156 3.012175 8 C 5.065386 5.851242 5.491729 3.929143 4.382397 9 N 6.315020 7.118331 6.766041 5.019265 5.265304 10 C 7.527634 8.363515 7.849070 6.296882 6.629340 11 O 8.507562 9.367754 8.838626 7.192361 7.431781 12 N 7.743244 8.559151 7.927801 6.713571 7.226707 13 H 1.925025 3.019997 0.972153 2.426552 3.824926 14 H 2.157297 3.184251 2.644999 1.099819 2.079636 15 H 2.792892 2.996992 3.947578 2.037113 1.018898 16 H 2.538676 2.424870 3.881082 2.017249 1.021122 17 H 2.676396 3.648724 2.749873 2.181342 3.411036 18 H 2.766129 3.258545 3.523605 2.155380 2.683603 19 H 4.193593 5.196622 4.541332 2.834825 3.439877 20 H 4.190546 4.868978 5.002092 2.733958 2.608816 21 H 5.166686 5.761554 5.723798 4.177753 4.470781 22 H 5.194288 6.067791 5.353663 4.260543 5.010465 23 H 6.425303 7.224688 6.967512 5.001552 5.059710 24 H 8.747006 9.559963 8.900894 7.724123 8.222254 25 H 7.356352 8.078328 7.587199 6.437758 6.940420 6 7 8 9 10 6 C 0.000000 7 C 1.531353 0.000000 8 C 2.546917 1.531217 0.000000 9 N 3.826158 2.457994 1.455681 0.000000 10 C 5.026623 3.744293 2.533936 1.376118 0.000000 11 O 6.042134 4.647765 3.636075 2.281518 1.224335 12 N 5.279569 4.295106 2.851250 2.336571 1.395550 13 H 2.864847 4.021299 5.042205 6.237441 7.259399 14 H 2.163618 2.756048 4.210393 5.125044 6.351743 15 H 3.343095 3.840382 5.285249 6.075752 7.437629 16 H 2.812659 3.580169 4.759996 5.744279 7.096253 17 H 1.099195 2.170033 2.812512 4.152888 5.165149 18 H 1.098896 2.168902 2.758410 4.107512 5.281649 19 H 2.166713 1.099020 2.154075 2.691266 3.832752 20 H 2.146200 1.095842 2.166276 2.700506 4.075057 21 H 2.757354 2.159158 1.102827 2.118385 3.052507 22 H 2.800203 2.167212 1.097958 2.088599 2.700707 23 H 4.059330 2.549776 2.130644 1.010334 2.001027 24 H 6.290207 5.292075 3.854961 3.199344 1.998441 25 H 4.934604 4.157884 2.632768 2.551845 2.069589 11 12 13 14 15 11 O 0.000000 12 N 2.298497 0.000000 13 H 8.201379 7.364187 0.000000 14 H 7.135758 6.866629 2.290490 0.000000 15 H 8.161312 8.109484 4.100106 2.284865 0.000000 16 H 7.969791 7.585616 4.208643 2.898883 1.617068 17 H 6.225192 5.195038 2.352361 2.545736 4.184045 18 H 6.368427 5.407560 3.542424 3.057008 3.659649 19 H 4.568504 4.496370 3.917235 2.580169 4.063867 20 H 4.836758 4.839464 4.687399 2.995330 3.401432 21 H 4.191307 3.140834 5.443009 4.707514 5.452245 22 H 3.851044 2.578805 4.820242 4.462873 5.893568 23 H 2.432883 3.222556 6.431413 4.997077 5.763268 24 H 2.432773 1.011999 8.321929 7.857812 9.100458 25 H 3.127911 1.012586 7.124548 6.744360 7.881500 16 17 18 19 20 16 H 0.000000 17 H 3.734543 0.000000 18 H 2.628786 1.757379 0.000000 19 H 4.207927 2.502658 3.076499 0.000000 20 H 3.179540 3.061698 2.526885 1.765213 0.000000 21 H 4.614521 3.126246 2.510749 3.062805 2.520104 22 H 5.389996 2.618445 3.097625 2.496577 3.074180 23 H 5.636977 4.545887 4.443053 2.604961 2.470962 24 H 8.575763 6.178833 6.397414 5.449493 5.796639 25 H 7.173866 4.856142 4.877311 4.581286 4.707972 21 22 23 24 25 21 H 0.000000 22 H 1.770201 0.000000 23 H 2.805317 2.898703 0.000000 24 H 4.083985 3.568893 3.982502 0.000000 25 H 2.590482 2.366939 3.533292 1.690845 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.549560 -0.393424 -0.052956 2 8 0 -4.348364 -0.114596 0.806593 3 8 0 -3.697472 -1.531828 -0.781475 4 6 0 -2.305983 0.463066 -0.364468 5 7 0 -2.405868 1.809422 0.184428 6 6 0 -1.045917 -0.248105 0.185405 7 6 0 0.253140 0.453525 -0.221055 8 6 0 1.489549 -0.184694 0.418159 9 7 0 2.697846 0.524985 0.023972 10 6 0 3.967540 0.003967 -0.076617 11 8 0 4.879922 0.596354 -0.638428 12 7 0 4.126026 -1.268949 0.473044 13 1 0 -2.979310 -1.609359 -1.432101 14 1 0 -2.208593 0.547429 -1.456714 15 1 0 -3.086820 2.344549 -0.352319 16 1 0 -2.810028 1.733610 1.119092 17 1 0 -1.031244 -1.294216 -0.151738 18 1 0 -1.128778 -0.280790 1.280685 19 1 0 0.364823 0.427202 -1.314069 20 1 0 0.182910 1.507693 0.069920 21 1 0 1.369143 -0.182655 1.514391 22 1 0 1.573910 -1.233565 0.104685 23 1 0 2.601980 1.424075 -0.426830 24 1 0 5.104303 -1.518362 0.543102 25 1 0 3.596369 -1.489270 1.307462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5784711 0.2658467 0.2526940 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.7145799979 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.410875130 A.U. after 11 cycles Convg = 0.5918D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000306738 RMS 0.000072123 Step number 36 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 7.79D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00124 0.00214 0.00227 0.00236 0.00310 Eigenvalues --- 0.00369 0.00844 0.01293 0.02125 0.03083 Eigenvalues --- 0.03471 0.03566 0.03794 0.04398 0.04477 Eigenvalues --- 0.04695 0.04773 0.04793 0.04976 0.05004 Eigenvalues --- 0.05622 0.05994 0.06711 0.08257 0.08648 Eigenvalues --- 0.09551 0.12143 0.12642 0.12824 0.15655 Eigenvalues --- 0.15827 0.16006 0.16193 0.16397 0.16405 Eigenvalues --- 0.17978 0.19695 0.21523 0.22038 0.22255 Eigenvalues --- 0.23135 0.25044 0.26006 0.27668 0.27819 Eigenvalues --- 0.28813 0.30403 0.31832 0.34068 0.34281 Eigenvalues --- 0.34295 0.34308 0.34383 0.34479 0.34685 Eigenvalues --- 0.35410 0.37613 0.44095 0.44771 0.45901 Eigenvalues --- 0.53005 0.58839 0.61332 0.61589 0.64637 Eigenvalues --- 0.70877 0.75765 0.96780 1.017671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.109 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.79089 -1.24968 0.45879 Cosine: 0.625 > 0.500 Length: 1.837 GDIIS step was calculated using 3 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.00668963 RMS(Int)= 0.00004812 Iteration 2 RMS(Cart)= 0.00004534 RMS(Int)= 0.00002180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002180 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27918 -0.00009 0.00002 -0.00007 -0.00005 2.27913 R2 2.56932 0.00009 -0.00019 0.00015 -0.00003 2.56928 R3 2.91355 -0.00008 0.00005 0.00000 0.00006 2.91361 R4 1.83710 -0.00023 -0.00028 -0.00004 -0.00032 1.83678 R5 2.75404 0.00006 -0.00102 -0.00001 -0.00103 2.75301 R6 2.92504 0.00012 0.00004 0.00015 0.00019 2.92523 R7 2.07836 0.00008 0.00012 0.00010 0.00022 2.07858 R8 1.92544 0.00005 -0.00007 0.00011 0.00004 1.92548 R9 1.92964 0.00009 -0.00020 0.00010 -0.00010 1.92954 R10 2.89384 0.00004 -0.00022 0.00013 -0.00009 2.89375 R11 2.07718 -0.00005 -0.00013 -0.00012 -0.00025 2.07693 R12 2.07661 0.00001 0.00014 0.00003 0.00017 2.07678 R13 2.89358 0.00006 0.00035 0.00013 0.00048 2.89406 R14 2.07685 -0.00001 -0.00006 -0.00002 -0.00008 2.07677 R15 2.07084 -0.00003 0.00008 -0.00005 0.00003 2.07087 R16 2.75084 -0.00008 -0.00026 -0.00001 -0.00027 2.75057 R17 2.08404 0.00002 -0.00001 -0.00004 -0.00005 2.08399 R18 2.07484 -0.00000 -0.00008 0.00005 -0.00003 2.07481 R19 2.60049 -0.00008 0.00061 0.00007 0.00068 2.60116 R20 1.90925 0.00008 -0.00035 0.00014 -0.00021 1.90904 R21 2.31366 0.00012 -0.00040 0.00003 -0.00036 2.31329 R22 2.63721 0.00021 0.00036 0.00007 0.00043 2.63764 R23 1.91240 0.00016 -0.00036 0.00014 -0.00023 1.91217 R24 1.91351 0.00018 -0.00029 0.00013 -0.00016 1.91335 A1 2.09831 0.00001 -0.00003 -0.00001 -0.00005 2.09826 A2 2.15289 -0.00020 0.00029 -0.00020 0.00009 2.15298 A3 2.03154 0.00019 -0.00027 0.00018 -0.00009 2.03145 A4 1.92305 -0.00004 0.00023 -0.00029 -0.00005 1.92300 A5 1.96256 -0.00008 0.00090 0.00019 0.00108 1.96365 A6 1.90668 0.00006 -0.00080 -0.00026 -0.00106 1.90562 A7 1.89093 0.00003 0.00004 0.00056 0.00060 1.89153 A8 1.92458 0.00004 -0.00024 0.00013 -0.00011 1.92447 A9 1.88520 0.00000 -0.00048 -0.00038 -0.00086 1.88433 A10 1.89226 -0.00005 0.00059 -0.00024 0.00035 1.89261 A11 1.90985 -0.00002 0.00046 -0.00011 0.00034 1.91019 A12 1.87893 -0.00005 0.00079 -0.00012 0.00067 1.87960 A13 1.83036 0.00002 -0.00011 -0.00016 -0.00027 1.83009 A14 1.96685 0.00002 0.00081 0.00014 0.00095 1.96779 A15 1.91683 -0.00002 0.00008 -0.00046 -0.00038 1.91645 A16 1.88216 0.00003 -0.00072 0.00025 -0.00046 1.88170 A17 1.92124 -0.00003 0.00008 -0.00003 0.00005 1.92129 A18 1.92000 -0.00002 0.00014 -0.00004 0.00010 1.92009 A19 1.85293 0.00003 -0.00047 0.00013 -0.00034 1.85259 A20 1.96406 -0.00004 -0.00053 -0.00007 -0.00060 1.96346 A21 1.91687 -0.00000 0.00027 -0.00012 0.00015 1.91702 A22 1.89221 0.00003 0.00031 0.00026 0.00058 1.89279 A23 1.89984 0.00002 -0.00008 0.00006 -0.00002 1.89981 A24 1.91969 -0.00001 -0.00012 -0.00008 -0.00020 1.91949 A25 1.86882 -0.00001 0.00018 -0.00005 0.00013 1.86895 A26 1.93264 0.00005 0.00039 0.00023 0.00062 1.93326 A27 1.90290 -0.00003 -0.00046 -0.00000 -0.00046 1.90243 A28 1.91880 -0.00000 -0.00035 -0.00007 -0.00042 1.91838 A29 1.93788 -0.00001 0.00019 -0.00031 -0.00012 1.93777 A30 1.90143 -0.00002 -0.00005 0.00035 0.00030 1.90172 A31 1.86916 0.00000 0.00027 -0.00021 0.00006 1.86922 A32 2.21564 -0.00001 -0.00042 -0.00004 -0.00032 2.21532 A33 2.06679 0.00002 -0.00089 0.00020 -0.00055 2.06624 A34 1.97345 -0.00002 -0.00086 -0.00000 -0.00073 1.97272 A35 2.13877 -0.00004 0.00011 -0.00012 -0.00001 2.13876 A36 2.00571 0.00006 -0.00033 -0.00002 -0.00035 2.00536 A37 2.13818 -0.00002 0.00029 0.00005 0.00034 2.13852 A38 1.94104 0.00007 -0.00037 0.00247 0.00210 1.94314 A39 2.05288 -0.00001 -0.00168 0.00212 0.00043 2.05331 A40 1.97683 0.00002 -0.00098 0.00252 0.00154 1.97837 D1 3.13644 -0.00030 -0.00486 -0.00577 -0.01063 3.12581 D2 -0.03623 -0.00031 -0.00508 -0.00721 -0.01229 -0.04852 D3 -0.30109 -0.00004 -0.00150 -0.00369 -0.00519 -0.30628 D4 1.84165 -0.00000 -0.00176 -0.00358 -0.00535 1.83630 D5 -2.38336 -0.00001 -0.00148 -0.00370 -0.00518 -2.38854 D6 2.87265 -0.00004 -0.00127 -0.00221 -0.00348 2.86918 D7 -1.26780 0.00000 -0.00153 -0.00210 -0.00363 -1.27143 D8 0.79038 -0.00001 -0.00125 -0.00222 -0.00346 0.78691 D9 -1.25844 0.00008 0.00956 0.00716 0.01673 -1.24171 D10 0.72153 0.00008 0.01008 0.00685 0.01693 0.73847 D11 2.89212 0.00003 0.01014 0.00727 0.01741 2.90953 D12 -1.41110 0.00003 0.01066 0.00696 0.01762 -1.39348 D13 0.82718 0.00007 0.00984 0.00772 0.01756 0.84474 D14 2.80715 0.00007 0.01036 0.00740 0.01777 2.82492 D15 3.02606 0.00002 -0.00248 0.00081 -0.00166 3.02439 D16 0.87729 0.00005 -0.00321 0.00109 -0.00212 0.87517 D17 -1.13461 0.00002 -0.00229 0.00103 -0.00126 -1.13587 D18 -1.09188 -0.00001 -0.00205 0.00096 -0.00109 -1.09297 D19 3.04254 0.00002 -0.00278 0.00124 -0.00155 3.04099 D20 1.03064 -0.00001 -0.00186 0.00118 -0.00069 1.02995 D21 0.96872 -0.00002 -0.00241 0.00043 -0.00199 0.96673 D22 -1.18005 0.00002 -0.00314 0.00070 -0.00244 -1.18249 D23 3.09124 -0.00002 -0.00223 0.00064 -0.00159 3.08966 D24 3.05961 0.00002 -0.00351 0.00041 -0.00310 3.05651 D25 -1.10419 0.00002 -0.00378 0.00035 -0.00343 -1.10761 D26 0.93230 0.00003 -0.00323 0.00037 -0.00285 0.92945 D27 -1.07727 -0.00001 -0.00278 -0.00010 -0.00288 -1.08015 D28 1.04212 -0.00001 -0.00305 -0.00016 -0.00321 1.03891 D29 3.07861 0.00000 -0.00250 -0.00014 -0.00264 3.07597 D30 0.95868 -0.00001 -0.00323 0.00002 -0.00321 0.95548 D31 3.07807 -0.00001 -0.00350 -0.00004 -0.00354 3.07454 D32 -1.16863 -0.00000 -0.00295 -0.00002 -0.00296 -1.17159 D33 -3.12507 -0.00001 -0.00142 -0.00013 -0.00154 -3.12662 D34 -0.98803 -0.00000 -0.00123 -0.00036 -0.00160 -0.98963 D35 1.05612 -0.00002 -0.00138 -0.00066 -0.00204 1.05409 D36 1.02905 0.00001 -0.00135 0.00003 -0.00132 1.02773 D37 -3.11710 0.00001 -0.00117 -0.00020 -0.00137 -3.11848 D38 -1.07294 -0.00001 -0.00131 -0.00050 -0.00181 -1.07476 D39 -1.01342 0.00001 -0.00146 0.00011 -0.00135 -1.01477 D40 1.12361 0.00001 -0.00127 -0.00013 -0.00140 1.12221 D41 -3.11541 -0.00001 -0.00142 -0.00043 -0.00184 -3.11726 D42 -2.65172 0.00003 0.00876 -0.00076 0.00801 -2.64370 D43 0.22252 -0.00000 0.00032 0.00000 0.00032 0.22283 D44 1.51496 0.00003 0.00895 -0.00070 0.00825 1.52322 D45 -1.89399 0.00000 0.00051 0.00006 0.00056 -1.89343 D46 -0.53941 0.00005 0.00854 -0.00048 0.00807 -0.53134 D47 2.33482 0.00002 0.00010 0.00028 0.00037 2.33520 D48 2.90772 -0.00005 -0.00565 -0.00151 -0.00716 2.90057 D49 -0.20013 -0.00004 -0.00791 0.00159 -0.00632 -0.20645 D50 0.02144 -0.00003 0.00242 -0.00226 0.00017 0.02162 D51 -3.08641 -0.00002 0.00017 0.00084 0.00101 -3.08540 D52 -2.93638 -0.00005 0.00455 -0.00412 0.00044 -2.93595 D53 -0.61608 0.00005 0.00096 0.00453 0.00549 -0.61059 D54 0.23893 -0.00004 0.00230 -0.00102 0.00128 0.24022 D55 2.55924 0.00006 -0.00130 0.00763 0.00634 2.56558 Item Value Threshold Converged? Maximum Force 0.000307 0.002500 YES RMS Force 0.000072 0.001667 YES Maximum Displacement 0.031400 0.010000 NO RMS Displacement 0.006687 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206065 0.000000 3 O 1.359607 2.225727 0.000000 4 C 1.541814 2.424189 2.467678 0.000000 5 N 2.493853 2.805908 3.709850 1.456828 0.000000 6 C 2.518318 3.359908 3.101423 1.547966 2.465900 7 C 3.899294 4.747578 4.456771 2.564007 3.013479 8 C 5.064172 5.846838 5.492447 3.929498 4.382075 9 N 6.314780 7.116063 6.766237 5.020674 5.267398 10 C 7.525187 8.359316 7.846161 6.296653 6.631065 11 O 8.503742 9.363516 8.832776 7.190757 7.433625 12 N 7.739503 8.552151 7.924765 6.712676 7.226961 13 H 1.924845 3.019727 0.971982 2.426628 3.822904 14 H 2.157857 3.185939 2.644355 1.099938 2.078620 15 H 2.785991 2.988199 3.941294 2.036885 1.018921 16 H 2.546200 2.436301 3.887783 2.017204 1.021070 17 H 2.673957 3.643296 2.749856 2.181056 3.410186 18 H 2.765369 3.253961 3.525722 2.155182 2.682559 19 H 4.194394 5.197324 4.540538 2.837554 3.444168 20 H 4.191163 4.869742 5.002146 2.734326 2.610359 21 H 5.164920 5.755433 5.725633 4.176694 4.467512 22 H 5.191315 6.060555 5.353248 4.260331 5.009446 23 H 6.425902 7.224742 6.967242 5.003350 5.063329 24 H 8.742577 9.552505 8.896387 7.723015 8.223177 25 H 7.352289 8.070245 7.584825 6.436329 6.939519 6 7 8 9 10 6 C 0.000000 7 C 1.531306 0.000000 8 C 2.546577 1.531468 0.000000 9 N 3.826189 2.458613 1.455539 0.000000 10 C 5.025132 3.743503 2.533922 1.376476 0.000000 11 O 6.039278 4.645549 3.635351 2.281663 1.224142 12 N 5.277679 4.294406 2.851474 2.336804 1.395779 13 H 2.873056 4.026373 5.051962 6.244508 7.263771 14 H 2.164055 2.756636 4.211911 5.126982 6.351461 15 H 3.344638 3.849406 5.291884 6.087661 7.449178 16 H 2.803899 3.570035 4.745126 5.731637 7.083615 17 H 1.099064 2.169931 2.813301 4.152965 5.162645 18 H 1.098985 2.168998 2.756596 4.106791 5.280514 19 H 2.166751 1.098979 2.154247 2.691426 3.829427 20 H 2.146599 1.095857 2.166361 2.701729 4.076299 21 H 2.757184 2.159016 1.102800 2.118157 3.055398 22 H 2.798454 2.167111 1.097941 2.088677 2.699023 23 H 4.059453 2.550038 2.130089 1.010221 2.000793 24 H 6.288046 5.291508 3.855393 3.200447 1.999934 25 H 4.932556 4.156890 2.631980 2.550860 2.069990 11 12 13 14 15 11 O 0.000000 12 N 2.298747 0.000000 13 H 8.200808 7.371268 0.000000 14 H 7.132978 6.866610 2.285557 0.000000 15 H 8.174417 8.117610 4.092592 2.289648 0.000000 16 H 7.958289 7.570898 4.213016 2.900415 1.616878 17 H 6.220409 5.192473 2.364237 2.546757 4.184543 18 H 6.367094 5.405270 3.553197 3.057169 3.656958 19 H 4.562555 4.493413 3.918928 2.583149 4.079104 20 H 4.837376 4.840614 4.689841 2.993700 3.411338 21 H 4.194215 3.144605 5.455177 4.707523 5.453072 22 H 3.848366 2.576639 4.831435 4.465356 5.899177 23 H 2.432391 3.222423 6.435238 4.998398 5.778504 24 H 2.435295 1.011879 8.327401 7.857261 9.109496 25 H 3.129226 1.012502 7.133595 6.743945 7.886509 16 17 18 19 20 16 H 0.000000 17 H 3.727352 0.000000 18 H 2.616477 1.757120 0.000000 19 H 4.203196 2.501521 3.076553 0.000000 20 H 3.169404 3.061834 2.528623 1.765279 0.000000 21 H 4.595156 3.128480 2.508979 3.062687 2.519221 22 H 5.375096 2.617840 3.093128 2.497077 3.074059 23 H 5.627088 4.545441 4.443300 2.604562 2.472224 24 H 8.561661 6.175190 6.395300 5.446079 5.798697 25 H 7.157503 4.853815 4.874673 4.578234 4.708891 21 22 23 24 25 21 H 0.000000 22 H 1.770205 0.000000 23 H 2.804547 2.898508 0.000000 24 H 4.088454 3.566099 3.983593 0.000000 25 H 2.593997 2.362671 3.532557 1.691529 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.547921 -0.395279 -0.053572 2 8 0 -4.344508 -0.121495 0.809609 3 8 0 -3.695346 -1.531598 -0.785401 4 6 0 -2.306407 0.464284 -0.364998 5 7 0 -2.407944 1.810061 0.183566 6 6 0 -1.045445 -0.245238 0.185230 7 6 0 0.253576 0.456114 -0.221645 8 6 0 1.489208 -0.179347 0.422405 9 7 0 2.698542 0.527578 0.026980 10 6 0 3.966703 0.002613 -0.077263 11 8 0 4.877753 0.589846 -0.646182 12 7 0 4.123813 -1.268742 0.476966 13 1 0 -2.984753 -1.600154 -1.445027 14 1 0 -2.208846 0.549634 -1.457271 15 1 0 -3.101460 2.339464 -0.342713 16 1 0 -2.796311 1.733050 1.124748 17 1 0 -1.030543 -1.291625 -0.150618 18 1 0 -1.128573 -0.277003 1.280606 19 1 0 0.367365 0.425732 -1.314295 20 1 0 0.182570 1.511323 0.065398 21 1 0 1.366895 -0.171742 1.518375 22 1 0 1.573130 -1.229807 0.114242 23 1 0 2.603522 1.424568 -0.427913 24 1 0 5.100997 -1.522476 0.545002 25 1 0 3.593656 -1.486143 1.311730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5729323 0.2659729 0.2528837 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.7380384087 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.410885443 A.U. after 10 cycles Convg = 0.5185D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000298770 RMS 0.000077274 Step number 37 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 5.20D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00111 0.00190 0.00235 0.00237 0.00286 Eigenvalues --- 0.00367 0.00867 0.01371 0.01565 0.03087 Eigenvalues --- 0.03472 0.03546 0.03685 0.04379 0.04500 Eigenvalues --- 0.04735 0.04771 0.04865 0.04975 0.05023 Eigenvalues --- 0.05624 0.05981 0.06721 0.08261 0.08636 Eigenvalues --- 0.09571 0.12135 0.12677 0.12841 0.15646 Eigenvalues --- 0.15871 0.16009 0.16240 0.16397 0.16535 Eigenvalues --- 0.18147 0.19700 0.21573 0.22074 0.22273 Eigenvalues --- 0.23220 0.25075 0.26070 0.27664 0.27854 Eigenvalues --- 0.29197 0.30105 0.31987 0.34071 0.34287 Eigenvalues --- 0.34294 0.34312 0.34391 0.34467 0.34611 Eigenvalues --- 0.35630 0.38335 0.44095 0.44989 0.45876 Eigenvalues --- 0.52847 0.58864 0.61304 0.61468 0.64153 Eigenvalues --- 0.73266 0.76533 0.97090 1.033121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.260 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.43873 -0.39906 -0.03967 Cosine: 0.985 > 0.500 Length: 0.990 GDIIS step was calculated using 3 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.00450670 RMS(Int)= 0.00002032 Iteration 2 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27913 -0.00007 -0.00002 0.00000 -0.00002 2.27911 R2 2.56928 0.00019 -0.00003 0.00014 0.00011 2.56939 R3 2.91361 -0.00010 0.00004 -0.00016 -0.00012 2.91348 R4 1.83678 -0.00006 -0.00016 -0.00007 -0.00023 1.83655 R5 2.75301 0.00026 -0.00054 0.00035 -0.00020 2.75281 R6 2.92523 0.00001 0.00009 -0.00016 -0.00007 2.92516 R7 2.07858 0.00005 0.00010 0.00010 0.00020 2.07878 R8 1.92548 0.00006 0.00001 0.00007 0.00008 1.92557 R9 1.92954 0.00012 -0.00006 0.00010 0.00004 1.92958 R10 2.89375 0.00007 -0.00006 0.00017 0.00010 2.89385 R11 2.07693 -0.00001 -0.00011 -0.00003 -0.00014 2.07679 R12 2.07678 -0.00001 0.00008 -0.00003 0.00005 2.07683 R13 2.89406 -0.00003 0.00024 -0.00008 0.00015 2.89421 R14 2.07677 0.00000 -0.00004 -0.00001 -0.00005 2.07672 R15 2.07087 -0.00003 0.00002 -0.00006 -0.00004 2.07083 R16 2.75057 0.00003 -0.00011 0.00005 -0.00006 2.75051 R17 2.08399 0.00003 -0.00004 0.00005 0.00001 2.08400 R18 2.07481 -0.00001 -0.00002 -0.00006 -0.00008 2.07473 R19 2.60116 -0.00020 0.00038 -0.00036 0.00002 2.60118 R20 1.90904 0.00021 -0.00012 0.00014 0.00002 1.90906 R21 2.31329 0.00030 -0.00020 0.00018 -0.00002 2.31328 R22 2.63764 -0.00016 0.00020 0.00009 0.00029 2.63793 R23 1.91217 0.00019 -0.00014 0.00017 0.00004 1.91221 R24 1.91335 0.00018 -0.00010 0.00020 0.00010 1.91345 A1 2.09826 0.00006 -0.00003 0.00005 0.00002 2.09828 A2 2.15298 -0.00024 0.00009 -0.00032 -0.00023 2.15275 A3 2.03145 0.00017 -0.00008 0.00027 0.00019 2.03164 A4 1.92300 -0.00003 -0.00001 -0.00006 -0.00006 1.92293 A5 1.96365 -0.00012 0.00055 -0.00009 0.00046 1.96410 A6 1.90562 0.00011 -0.00053 0.00033 -0.00020 1.90542 A7 1.89153 0.00003 0.00025 0.00019 0.00043 1.89196 A8 1.92447 0.00004 -0.00007 0.00020 0.00013 1.92460 A9 1.88433 0.00004 -0.00041 -0.00006 -0.00047 1.88386 A10 1.89261 -0.00009 0.00023 -0.00060 -0.00038 1.89224 A11 1.91019 -0.00006 0.00020 -0.00048 -0.00028 1.90991 A12 1.87960 -0.00008 0.00037 -0.00030 0.00007 1.87968 A13 1.83009 0.00004 -0.00012 -0.00026 -0.00037 1.82972 A14 1.96779 -0.00007 0.00048 -0.00017 0.00032 1.96811 A15 1.91645 -0.00002 -0.00013 -0.00052 -0.00065 1.91581 A16 1.88170 0.00007 -0.00028 0.00058 0.00030 1.88199 A17 1.92129 0.00002 0.00004 -0.00025 -0.00021 1.92108 A18 1.92009 -0.00001 0.00005 0.00007 0.00011 1.92021 A19 1.85259 0.00002 -0.00020 0.00033 0.00013 1.85272 A20 1.96346 0.00000 -0.00030 -0.00011 -0.00041 1.96306 A21 1.91702 -0.00002 0.00009 -0.00013 -0.00004 1.91698 A22 1.89279 0.00001 0.00026 0.00022 0.00048 1.89327 A23 1.89981 0.00002 -0.00002 0.00010 0.00008 1.89989 A24 1.91949 -0.00001 -0.00010 0.00010 0.00000 1.91949 A25 1.86895 -0.00001 0.00008 -0.00017 -0.00010 1.86885 A26 1.93326 -0.00002 0.00031 -0.00004 0.00027 1.93353 A27 1.90243 0.00000 -0.00023 -0.00003 -0.00026 1.90217 A28 1.91838 0.00004 -0.00022 0.00028 0.00006 1.91844 A29 1.93777 0.00002 -0.00007 0.00005 -0.00001 1.93775 A30 1.90172 -0.00002 0.00014 -0.00022 -0.00008 1.90164 A31 1.86922 -0.00001 0.00006 -0.00004 0.00002 1.86924 A32 2.21532 0.00001 -0.00020 -0.00038 -0.00061 2.21470 A33 2.06624 0.00002 -0.00035 -0.00057 -0.00096 2.06529 A34 1.97272 -0.00003 -0.00042 -0.00074 -0.00119 1.97153 A35 2.13876 -0.00003 -0.00001 0.00012 0.00012 2.13887 A36 2.00536 0.00013 -0.00018 0.00017 -0.00001 2.00535 A37 2.13852 -0.00010 0.00018 -0.00021 -0.00003 2.13849 A38 1.94314 -0.00006 0.00095 -0.00171 -0.00076 1.94238 A39 2.05331 0.00005 0.00010 -0.00142 -0.00133 2.05199 A40 1.97837 -0.00000 0.00065 -0.00164 -0.00100 1.97737 D1 3.12581 -0.00016 -0.00481 -0.00340 -0.00821 3.11760 D2 -0.04852 -0.00016 -0.00554 -0.00343 -0.00898 -0.05749 D3 -0.30628 -0.00002 -0.00233 0.00077 -0.00157 -0.30784 D4 1.83630 0.00002 -0.00244 0.00121 -0.00123 1.83507 D5 -2.38854 -0.00001 -0.00232 0.00078 -0.00154 -2.39008 D6 2.86918 -0.00002 -0.00158 0.00080 -0.00078 2.86840 D7 -1.27143 0.00002 -0.00168 0.00123 -0.00044 -1.27188 D8 0.78691 -0.00002 -0.00157 0.00081 -0.00076 0.78616 D9 -1.24171 0.00007 0.00777 0.00510 0.01287 -1.22884 D10 0.73847 0.00005 0.00793 0.00441 0.01233 0.75080 D11 2.90953 -0.00001 0.00813 0.00459 0.01272 2.92224 D12 -1.39348 -0.00003 0.00829 0.00389 0.01218 -1.38131 D13 0.84474 0.00006 0.00814 0.00524 0.01338 0.85812 D14 2.82492 0.00004 0.00830 0.00454 0.01284 2.83775 D15 3.02439 0.00003 -0.00097 0.00141 0.00044 3.02484 D16 0.87517 0.00007 -0.00126 0.00223 0.00097 0.87614 D17 -1.13587 0.00002 -0.00079 0.00179 0.00099 -1.13487 D18 -1.09297 -0.00002 -0.00069 0.00166 0.00097 -1.09200 D19 3.04099 0.00002 -0.00098 0.00248 0.00150 3.04249 D20 1.02995 -0.00003 -0.00052 0.00204 0.00152 1.03148 D21 0.96673 -0.00001 -0.00109 0.00134 0.00025 0.96698 D22 -1.18249 0.00003 -0.00139 0.00216 0.00077 -1.18172 D23 3.08966 -0.00002 -0.00092 0.00172 0.00080 3.09045 D24 3.05651 0.00004 -0.00172 0.00238 0.00066 3.05717 D25 -1.10761 0.00004 -0.00188 0.00233 0.00046 -1.10716 D26 0.92945 0.00004 -0.00158 0.00218 0.00059 0.93004 D27 -1.08015 -0.00003 -0.00152 0.00141 -0.00011 -1.08026 D28 1.03891 -0.00002 -0.00168 0.00136 -0.00031 1.03860 D29 3.07597 -0.00003 -0.00138 0.00121 -0.00018 3.07580 D30 0.95548 0.00000 -0.00171 0.00170 -0.00001 0.95547 D31 3.07454 0.00001 -0.00187 0.00166 -0.00022 3.07432 D32 -1.17159 0.00000 -0.00158 0.00150 -0.00008 -1.17167 D33 -3.12662 -0.00002 -0.00071 0.00081 0.00010 -3.12651 D34 -0.98963 -0.00000 -0.00074 0.00083 0.00009 -0.98955 D35 1.05409 0.00000 -0.00094 0.00093 -0.00001 1.05408 D36 1.02773 -0.00001 -0.00061 0.00099 0.00037 1.02810 D37 -3.11848 0.00001 -0.00065 0.00101 0.00035 -3.11812 D38 -1.07476 0.00001 -0.00085 0.00111 0.00026 -1.07450 D39 -1.01477 -0.00000 -0.00064 0.00108 0.00044 -1.01433 D40 1.12221 0.00001 -0.00068 0.00110 0.00042 1.12263 D41 -3.11726 0.00001 -0.00087 0.00120 0.00033 -3.11693 D42 -2.64370 0.00002 0.00469 0.00623 0.01092 -2.63278 D43 0.22283 -0.00000 -0.00004 -0.00179 -0.00184 0.22100 D44 1.52322 0.00002 0.00482 0.00625 0.01108 1.53429 D45 -1.89343 -0.00000 0.00009 -0.00177 -0.00168 -1.89511 D46 -0.53134 0.00004 0.00471 0.00641 0.01111 -0.52023 D47 2.33520 0.00001 -0.00003 -0.00161 -0.00165 2.33355 D48 2.90057 0.00002 -0.00397 -0.00390 -0.00786 2.89270 D49 -0.20645 -0.00006 -0.00374 -0.00656 -0.01030 -0.21675 D50 0.02162 0.00004 0.00055 0.00374 0.00429 0.02591 D51 -3.08540 -0.00004 0.00078 0.00108 0.00186 -3.08354 D52 -2.93595 0.00002 0.00053 0.00217 0.00270 -2.93325 D53 -0.61059 0.00001 0.00266 -0.00366 -0.00100 -0.61159 D54 0.24022 -0.00006 0.00076 -0.00050 0.00026 0.24048 D55 2.56558 -0.00007 0.00289 -0.00633 -0.00344 2.56214 Item Value Threshold Converged? Maximum Force 0.000299 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.020042 0.010000 NO RMS Displacement 0.004508 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206054 0.000000 3 O 1.359665 2.225782 0.000000 4 C 1.541749 2.423973 2.467813 0.000000 5 N 2.494093 2.806340 3.710034 1.456723 0.000000 6 C 2.518059 3.358993 3.101580 1.547930 2.465897 7 C 3.899333 4.746938 4.457271 2.564293 3.013358 8 C 5.063653 5.845519 5.492147 3.929556 4.382379 9 N 6.314770 7.115232 6.766496 5.021249 5.268024 10 C 7.522349 8.356942 7.842011 6.294379 6.630693 11 O 8.499219 9.359939 8.826455 7.186753 7.431948 12 N 7.737297 8.550436 7.920918 6.711209 7.227664 13 H 1.924764 3.019581 0.971859 2.427041 3.822270 14 H 2.158204 3.186488 2.644723 1.100045 2.078262 15 H 2.780137 2.979297 3.936899 2.036635 1.018966 16 H 2.551206 2.443614 3.892269 2.017179 1.021089 17 H 2.673450 3.642400 2.749676 2.180493 3.409832 18 H 2.764853 3.252523 3.525349 2.155394 2.683572 19 H 4.194548 5.196988 4.541294 2.837653 3.443401 20 H 4.191890 4.869790 5.003238 2.735398 2.611033 21 H 5.163833 5.753377 5.724649 4.176443 4.467978 22 H 5.190460 6.058982 5.352538 4.260013 5.009406 23 H 6.425415 7.223695 6.966924 5.003296 5.063380 24 H 8.740276 9.551180 8.891905 7.721317 8.224102 25 H 7.355874 8.073771 7.587571 6.440142 6.944457 6 7 8 9 10 6 C 0.000000 7 C 1.531360 0.000000 8 C 2.546343 1.531550 0.000000 9 N 3.826193 2.458882 1.455508 0.000000 10 C 5.023021 3.741347 2.533515 1.376486 0.000000 11 O 6.035832 4.642060 3.634490 2.281736 1.224134 12 N 5.276526 4.293368 2.851918 2.336935 1.395934 13 H 2.877780 4.030560 5.057037 6.249356 7.263527 14 H 2.163822 2.756792 4.211762 5.127559 6.347305 15 H 3.345722 3.854915 5.296911 6.095318 7.455237 16 H 2.797936 3.561614 4.735552 5.721868 7.074235 17 H 1.098988 2.169768 2.812802 4.152602 5.158737 18 H 1.099012 2.169150 2.756354 4.106652 5.280580 19 H 2.166748 1.098954 2.154358 2.691990 3.824466 20 H 2.146987 1.095834 2.166418 2.701867 4.075888 21 H 2.756575 2.158900 1.102805 2.118126 3.059058 22 H 2.798154 2.167195 1.097900 2.088562 2.695922 23 H 4.058718 2.549277 2.129489 1.010232 2.000048 24 H 6.286935 5.290175 3.855887 3.200042 1.999585 25 H 4.936490 4.159792 2.635000 2.550106 2.069371 11 12 13 14 15 11 O 0.000000 12 N 2.298859 0.000000 13 H 8.197360 7.372352 0.000000 14 H 7.126426 6.863101 2.283489 0.000000 15 H 8.180117 8.123068 4.088139 2.293362 0.000000 16 H 7.948265 7.562751 4.216127 2.901610 1.616696 17 H 6.214799 5.189358 2.370400 2.545587 4.184483 18 H 6.366542 5.406332 3.558173 3.057239 3.656349 19 H 4.555259 4.489703 3.922147 2.583069 4.085868 20 H 4.836004 4.841207 4.693426 2.994838 3.418951 21 H 4.197964 3.149264 5.460218 4.707163 5.456407 22 H 3.844692 2.573990 4.836896 4.464623 5.903026 23 H 2.431432 3.222049 6.438221 4.998261 5.787105 24 H 2.434724 1.011899 8.327464 7.852837 9.115139 25 H 3.128210 1.012555 7.142154 6.746183 7.895047 16 17 18 19 20 16 H 0.000000 17 H 3.723092 0.000000 18 H 2.609534 1.757165 0.000000 19 H 4.196396 2.501185 3.076627 0.000000 20 H 3.160422 3.061931 2.529204 1.765178 0.000000 21 H 4.584595 3.127761 2.508277 3.062634 2.519229 22 H 5.366507 2.617252 3.092795 2.497139 3.074091 23 H 5.617281 4.544155 4.442821 2.603683 2.471697 24 H 8.554135 6.171820 6.397149 5.441238 5.799247 25 H 7.152981 4.856887 4.880038 4.579283 4.712103 21 22 23 24 25 21 H 0.000000 22 H 1.770188 0.000000 23 H 2.804538 2.897615 0.000000 24 H 4.094036 3.563453 3.982552 0.000000 25 H 2.600251 2.364562 3.531748 1.691035 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.546752 -0.396473 -0.054568 2 8 0 -4.343793 -0.122365 0.808077 3 8 0 -3.692679 -1.534104 -0.784767 4 6 0 -2.305818 0.463760 -0.366130 5 7 0 -2.408950 1.810620 0.179191 6 6 0 -1.044962 -0.243673 0.186923 7 6 0 0.254236 0.458099 -0.218864 8 6 0 1.489084 -0.176544 0.427684 9 7 0 2.699030 0.530189 0.033903 10 6 0 3.965010 0.001734 -0.078979 11 8 0 4.874149 0.586848 -0.653096 12 7 0 4.122823 -1.269497 0.475728 13 1 0 -2.986215 -1.599000 -1.449001 14 1 0 -2.206508 0.547227 -1.458499 15 1 0 -3.111068 2.334281 -0.341484 16 1 0 -2.787282 1.734613 1.124554 17 1 0 -1.028853 -1.290207 -0.148163 18 1 0 -1.129621 -0.274607 1.282233 19 1 0 0.369542 0.426630 -1.311300 20 1 0 0.182702 1.513595 0.066907 21 1 0 1.364756 -0.168016 1.523426 22 1 0 1.573802 -1.227208 0.120579 23 1 0 2.603737 1.426038 -0.423200 24 1 0 5.100141 -1.524044 0.538938 25 1 0 3.598341 -1.482940 1.315150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5692723 0.2661296 0.2530259 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.7748744972 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -626.410889515 A.U. after 9 cycles Convg = 0.8861D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000276497 RMS 0.000070235 Step number 38 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 4.16D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00115 0.00188 0.00235 0.00246 0.00287 Eigenvalues --- 0.00362 0.00889 0.01291 0.01423 0.03101 Eigenvalues --- 0.03456 0.03503 0.03799 0.04390 0.04506 Eigenvalues --- 0.04743 0.04785 0.04959 0.05004 0.05026 Eigenvalues --- 0.05627 0.05975 0.06697 0.08258 0.08620 Eigenvalues --- 0.09583 0.12131 0.12674 0.12837 0.15633 Eigenvalues --- 0.15883 0.16001 0.16245 0.16384 0.16414 Eigenvalues --- 0.17797 0.19707 0.21605 0.22093 0.22313 Eigenvalues --- 0.23222 0.25050 0.26067 0.27660 0.27862 Eigenvalues --- 0.28450 0.29871 0.31665 0.34077 0.34284 Eigenvalues --- 0.34294 0.34309 0.34398 0.34463 0.34561 Eigenvalues --- 0.35528 0.37660 0.44097 0.44670 0.46402 Eigenvalues --- 0.52709 0.58995 0.61248 0.61438 0.63189 Eigenvalues --- 0.71299 0.76832 0.96253 1.022331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.462 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.23928 -0.20952 -0.02977 Cosine: 0.988 > 0.500 Length: 0.994 GDIIS step was calculated using 3 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00291546 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27911 -0.00006 -0.00001 -0.00004 -0.00005 2.27907 R2 2.56939 0.00019 0.00003 0.00020 0.00022 2.56962 R3 2.91348 -0.00007 -0.00003 -0.00015 -0.00018 2.91331 R4 1.83655 0.00007 -0.00007 0.00009 0.00002 1.83657 R5 2.75281 0.00027 -0.00008 0.00059 0.00051 2.75332 R6 2.92516 -0.00002 -0.00001 -0.00004 -0.00005 2.92512 R7 2.07878 0.00002 0.00006 0.00003 0.00008 2.07887 R8 1.92557 0.00005 0.00002 0.00010 0.00012 1.92568 R9 1.92958 0.00010 0.00001 0.00016 0.00016 1.92974 R10 2.89385 0.00006 0.00002 0.00018 0.00021 2.89406 R11 2.07679 0.00000 -0.00004 0.00000 -0.00004 2.07674 R12 2.07683 -0.00002 0.00002 -0.00006 -0.00004 2.07679 R13 2.89421 -0.00003 0.00005 -0.00012 -0.00006 2.89415 R14 2.07672 0.00001 -0.00001 0.00002 0.00001 2.07673 R15 2.07083 -0.00002 -0.00001 -0.00006 -0.00007 2.07076 R16 2.75051 0.00016 -0.00002 0.00027 0.00025 2.75076 R17 2.08400 0.00000 0.00000 -0.00001 -0.00001 2.08399 R18 2.07473 -0.00000 -0.00002 0.00001 -0.00001 2.07472 R19 2.60118 -0.00011 0.00002 -0.00025 -0.00022 2.60096 R20 1.90906 0.00025 -0.00000 0.00030 0.00029 1.90935 R21 2.31328 0.00028 -0.00001 0.00025 0.00023 2.31351 R22 2.63793 -0.00016 0.00008 -0.00020 -0.00012 2.63781 R23 1.91221 0.00021 0.00000 0.00025 0.00025 1.91247 R24 1.91345 0.00019 0.00002 0.00023 0.00024 1.91370 A1 2.09828 0.00007 0.00000 0.00009 0.00010 2.09838 A2 2.15275 -0.00016 -0.00005 -0.00034 -0.00040 2.15235 A3 2.03164 0.00010 0.00004 0.00024 0.00028 2.03192 A4 1.92293 -0.00003 -0.00002 -0.00019 -0.00021 1.92272 A5 1.96410 -0.00010 0.00014 -0.00037 -0.00023 1.96388 A6 1.90542 0.00010 -0.00008 0.00029 0.00021 1.90563 A7 1.89196 0.00002 0.00012 0.00027 0.00039 1.89235 A8 1.92460 0.00002 0.00003 0.00023 0.00026 1.92486 A9 1.88386 0.00004 -0.00014 0.00011 -0.00003 1.88383 A10 1.89224 -0.00008 -0.00008 -0.00054 -0.00062 1.89162 A11 1.90991 -0.00005 -0.00006 -0.00035 -0.00040 1.90951 A12 1.87968 -0.00007 0.00004 -0.00050 -0.00046 1.87922 A13 1.82972 0.00003 -0.00010 -0.00009 -0.00019 1.82953 A14 1.96811 -0.00009 0.00010 -0.00035 -0.00025 1.96786 A15 1.91581 -0.00001 -0.00017 -0.00039 -0.00056 1.91525 A16 1.88199 0.00007 0.00006 0.00059 0.00065 1.88264 A17 1.92108 0.00003 -0.00005 -0.00011 -0.00016 1.92092 A18 1.92021 -0.00001 0.00003 -0.00005 -0.00002 1.92019 A19 1.85272 0.00001 0.00002 0.00036 0.00038 1.85310 A20 1.96306 0.00004 -0.00012 0.00018 0.00006 1.96312 A21 1.91698 -0.00003 -0.00001 -0.00021 -0.00022 1.91676 A22 1.89327 -0.00001 0.00013 0.00002 0.00015 1.89342 A23 1.89989 0.00001 0.00002 0.00013 0.00015 1.90004 A24 1.91949 -0.00001 -0.00001 0.00004 0.00003 1.91952 A25 1.86885 -0.00000 -0.00002 -0.00018 -0.00020 1.86866 A26 1.93353 -0.00002 0.00008 -0.00006 0.00002 1.93354 A27 1.90217 0.00003 -0.00008 0.00026 0.00018 1.90236 A28 1.91844 0.00003 0.00000 0.00020 0.00020 1.91864 A29 1.93775 -0.00001 -0.00001 -0.00017 -0.00018 1.93757 A30 1.90164 -0.00001 -0.00001 -0.00005 -0.00006 1.90158 A31 1.86924 -0.00002 0.00001 -0.00017 -0.00016 1.86907 A32 2.21470 -0.00003 -0.00016 -0.00016 -0.00032 2.21438 A33 2.06529 0.00003 -0.00025 0.00014 -0.00011 2.06517 A34 1.97153 0.00000 -0.00031 0.00003 -0.00029 1.97125 A35 2.13887 -0.00003 0.00003 -0.00007 -0.00004 2.13883 A36 2.00535 0.00010 -0.00001 0.00025 0.00023 2.00559 A37 2.13849 -0.00006 0.00000 -0.00020 -0.00020 2.13829 A38 1.94238 -0.00004 -0.00012 0.00038 0.00026 1.94264 A39 2.05199 0.00008 -0.00030 0.00104 0.00074 2.05272 A40 1.97737 0.00001 -0.00019 0.00076 0.00057 1.97794 D1 3.11760 -0.00005 -0.00228 -0.00176 -0.00404 3.11356 D2 -0.05749 -0.00006 -0.00251 -0.00224 -0.00476 -0.06225 D3 -0.30784 -0.00001 -0.00053 -0.00082 -0.00135 -0.30919 D4 1.83507 0.00002 -0.00045 -0.00057 -0.00102 1.83405 D5 -2.39008 -0.00001 -0.00052 -0.00090 -0.00142 -2.39151 D6 2.86840 -0.00001 -0.00029 -0.00032 -0.00061 2.86778 D7 -1.27188 0.00002 -0.00021 -0.00008 -0.00029 -1.27217 D8 0.78616 -0.00001 -0.00028 -0.00041 -0.00069 0.78546 D9 -1.22884 0.00004 0.00358 0.00027 0.00384 -1.22499 D10 0.75080 0.00002 0.00346 -0.00028 0.00318 0.75398 D11 2.92224 -0.00003 0.00356 -0.00001 0.00355 2.92579 D12 -1.38131 -0.00005 0.00344 -0.00056 0.00288 -1.37842 D13 0.85812 0.00003 0.00372 0.00045 0.00417 0.86229 D14 2.83775 0.00001 0.00360 -0.00010 0.00351 2.84126 D15 3.02484 0.00003 0.00006 0.00179 0.00185 3.02669 D16 0.87614 0.00006 0.00017 0.00247 0.00264 0.87878 D17 -1.13487 0.00001 0.00020 0.00192 0.00212 -1.13275 D18 -1.09200 -0.00001 0.00020 0.00168 0.00188 -1.09012 D19 3.04249 0.00001 0.00031 0.00235 0.00267 3.04515 D20 1.03148 -0.00003 0.00034 0.00180 0.00215 1.03362 D21 0.96698 0.00000 -0.00000 0.00162 0.00162 0.96859 D22 -1.18172 0.00003 0.00011 0.00229 0.00240 -1.17932 D23 3.09045 -0.00002 0.00014 0.00174 0.00188 3.09234 D24 3.05717 0.00003 0.00007 0.00274 0.00281 3.05998 D25 -1.10716 0.00004 0.00001 0.00288 0.00288 -1.10428 D26 0.93004 0.00002 0.00006 0.00256 0.00261 0.93265 D27 -1.08026 -0.00002 -0.00011 0.00190 0.00179 -1.07846 D28 1.03860 -0.00000 -0.00017 0.00204 0.00187 1.04047 D29 3.07580 -0.00002 -0.00012 0.00172 0.00160 3.07740 D30 0.95547 0.00000 -0.00010 0.00225 0.00216 0.95762 D31 3.07432 0.00002 -0.00016 0.00239 0.00223 3.07655 D32 -1.17167 -0.00000 -0.00011 0.00207 0.00196 -1.16970 D33 -3.12651 -0.00000 -0.00002 0.00038 0.00036 -3.12615 D34 -0.98955 -0.00001 -0.00003 0.00030 0.00027 -0.98928 D35 1.05408 0.00000 -0.00006 0.00036 0.00030 1.05437 D36 1.02810 0.00000 0.00005 0.00044 0.00049 1.02859 D37 -3.11812 -0.00000 0.00004 0.00036 0.00040 -3.11772 D38 -1.07450 0.00001 0.00001 0.00042 0.00043 -1.07407 D39 -1.01433 0.00001 0.00007 0.00056 0.00062 -1.01371 D40 1.12263 0.00000 0.00006 0.00047 0.00053 1.12316 D41 -3.11693 0.00001 0.00002 0.00053 0.00056 -3.11637 D42 -2.63278 0.00002 0.00285 -0.00034 0.00251 -2.63027 D43 0.22100 0.00001 -0.00043 -0.00032 -0.00075 0.22025 D44 1.53429 0.00000 0.00290 -0.00051 0.00239 1.53668 D45 -1.89511 -0.00001 -0.00039 -0.00048 -0.00087 -1.89598 D46 -0.52023 0.00003 0.00290 -0.00017 0.00273 -0.51750 D47 2.33355 0.00002 -0.00038 -0.00014 -0.00053 2.33302 D48 2.89270 -0.00000 -0.00209 0.00003 -0.00207 2.89064 D49 -0.21675 0.00002 -0.00265 0.00094 -0.00171 -0.21846 D50 0.02591 0.00000 0.00103 -0.00002 0.00102 0.02692 D51 -3.08354 0.00003 0.00047 0.00090 0.00137 -3.08217 D52 -2.93325 -0.00007 0.00066 -0.00255 -0.00190 -2.93514 D53 -0.61159 -0.00001 -0.00008 0.00007 -0.00000 -0.61159 D54 0.24048 -0.00005 0.00010 -0.00164 -0.00154 0.23894 D55 2.56214 0.00001 -0.00063 0.00098 0.00035 2.56249 Item Value Threshold Converged? Maximum Force 0.000276 0.002500 YES RMS Force 0.000070 0.001667 YES Maximum Displacement 0.013084 0.010000 NO RMS Displacement 0.002916 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206030 0.000000 3 O 1.359783 2.225927 0.000000 4 C 1.541656 2.423614 2.468043 0.000000 5 N 2.494046 2.805867 3.710244 1.456993 0.000000 6 C 2.518149 3.358424 3.102187 1.547904 2.466315 7 C 3.899446 4.745937 4.458673 2.564152 3.012484 8 C 5.063852 5.845207 5.492672 3.929593 4.383158 9 N 6.315035 7.114580 6.767719 5.021295 5.267930 10 C 7.521829 8.356096 7.841942 6.293368 6.630152 11 O 8.498270 9.358535 8.826252 7.185245 7.430453 12 N 7.737010 8.550546 7.920155 6.710319 7.228264 13 H 1.924740 3.019562 0.971871 2.427389 3.822202 14 H 2.158448 3.186825 2.645152 1.100089 2.078503 15 H 2.778013 2.976165 3.935260 2.036641 1.019028 16 H 2.551920 2.444227 3.893054 2.017155 1.021175 17 H 2.674236 3.643164 2.750771 2.180044 3.410041 18 H 2.764483 3.251461 3.524782 2.155844 2.685534 19 H 4.194164 5.195488 4.543188 2.835947 3.439672 20 H 4.192245 4.868400 5.005011 2.736472 2.610920 21 H 5.164306 5.753498 5.724537 4.177519 4.471129 22 H 5.190868 6.059473 5.352998 4.259584 5.009882 23 H 6.425472 7.222425 6.968490 5.003207 5.062275 24 H 8.739923 9.551604 8.890587 7.720376 8.225115 25 H 7.357206 8.075678 7.587737 6.441259 6.947849 6 7 8 9 10 6 C 0.000000 7 C 1.531470 0.000000 8 C 2.546457 1.531516 0.000000 9 N 3.826434 2.458976 1.455641 0.000000 10 C 5.022631 3.740699 2.533323 1.376367 0.000000 11 O 6.035202 4.641192 3.634316 2.281711 1.224257 12 N 5.276345 4.292884 2.851940 2.336955 1.395871 13 H 2.880732 4.034307 5.060099 6.253076 7.265644 14 H 2.163368 2.756729 4.210806 5.127109 6.344852 15 H 3.346251 3.855741 5.298818 6.097131 7.456233 16 H 2.796666 3.558413 4.734199 5.719303 7.071921 17 H 1.098966 2.169732 2.811975 4.152273 5.157369 18 H 1.098991 2.169217 2.757408 4.107398 5.281566 19 H 2.166689 1.098960 2.154443 2.692413 3.823440 20 H 2.147171 1.095798 2.166386 2.701675 4.075430 21 H 2.756724 2.159004 1.102802 2.118111 3.059600 22 H 2.798565 2.167306 1.097893 2.088628 2.695007 23 H 4.058840 2.549262 2.129664 1.010387 1.999879 24 H 6.286837 5.289769 3.856232 3.200384 1.999801 25 H 4.937739 4.160795 2.636175 2.550930 2.069864 11 12 13 14 15 11 O 0.000000 12 N 2.298782 0.000000 13 H 8.199138 7.373648 0.000000 14 H 7.123561 6.859863 2.282520 0.000000 15 H 8.180423 8.124476 4.085931 2.294671 0.000000 16 H 7.945033 7.562216 4.216810 2.902040 1.616694 17 H 6.213299 5.187709 2.374040 2.543648 4.184313 18 H 6.367279 5.408250 3.560347 3.057295 3.657620 19 H 4.553757 4.488570 3.926061 2.581049 4.083971 20 H 4.835368 4.841112 4.697392 2.997370 3.421631 21 H 4.198720 3.150297 5.462801 4.707339 5.460347 22 H 3.843723 2.572923 4.839707 4.462178 5.903966 23 H 2.431136 3.222019 6.442114 4.998363 5.788527 24 H 2.434675 1.012033 8.327900 7.849067 9.116858 25 H 3.128689 1.012685 7.144515 6.744971 7.899037 16 17 18 19 20 16 H 0.000000 17 H 3.722709 0.000000 18 H 2.609352 1.757384 0.000000 19 H 4.191490 2.501638 3.076624 0.000000 20 H 3.156544 3.061999 2.528618 1.765026 0.000000 21 H 4.585306 3.126439 2.509440 3.062781 2.519568 22 H 5.365811 2.616671 3.094755 2.497245 3.074145 23 H 5.613438 4.543982 4.443086 2.603860 2.471388 24 H 8.554361 6.169867 6.399646 5.439631 5.799588 25 H 7.155165 4.856214 4.883428 4.579673 4.713614 21 22 23 24 25 21 H 0.000000 22 H 1.770074 0.000000 23 H 2.804853 2.897640 0.000000 24 H 4.096023 3.562204 3.982792 0.000000 25 H 2.602367 2.364364 3.532805 1.691570 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.546640 -0.396464 -0.054815 2 8 0 -4.343448 -0.120620 0.807458 3 8 0 -3.692862 -1.535449 -0.783059 4 6 0 -2.305280 0.462746 -0.367046 5 7 0 -2.408934 1.810993 0.175464 6 6 0 -1.044903 -0.243750 0.188222 7 6 0 0.254423 0.458862 -0.216114 8 6 0 1.489239 -0.176947 0.429266 9 7 0 2.699245 0.530954 0.037281 10 6 0 3.964588 0.002023 -0.079011 11 8 0 4.873164 0.588014 -0.653388 12 7 0 4.122749 -1.270732 0.471930 13 1 0 -2.988518 -1.599636 -1.449627 14 1 0 -2.204503 0.543987 -1.459492 15 1 0 -3.113209 2.332149 -0.344931 16 1 0 -2.785422 1.736263 1.121757 17 1 0 -1.027829 -1.290092 -0.147342 18 1 0 -1.130711 -0.274836 1.283417 19 1 0 0.369586 0.429455 -1.308628 20 1 0 0.182934 1.513839 0.071441 21 1 0 1.364907 -0.170878 1.525020 22 1 0 1.574381 -1.226942 0.120025 23 1 0 2.603736 1.427625 -0.418506 24 1 0 5.100032 -1.526872 0.531277 25 1 0 3.599813 -1.486944 1.311764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5685422 0.2661783 0.2530323 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.7714386473 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) SCF Done: E(RB+HF-LYP) = -626.410891235 A.U. after 8 cycles Convg = 0.6508D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000182976 RMS 0.000036961 Step number 39 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 1.59D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00125 0.00196 0.00233 0.00239 0.00298 Eigenvalues --- 0.00350 0.00880 0.01356 0.01548 0.03026 Eigenvalues --- 0.03353 0.03484 0.03681 0.04393 0.04508 Eigenvalues --- 0.04681 0.04776 0.04934 0.05003 0.05104 Eigenvalues --- 0.05631 0.05973 0.06677 0.08239 0.08599 Eigenvalues --- 0.09497 0.12136 0.12553 0.12851 0.15569 Eigenvalues --- 0.15630 0.16005 0.16049 0.16261 0.16396 Eigenvalues --- 0.17397 0.19707 0.21543 0.22086 0.22226 Eigenvalues --- 0.23029 0.25043 0.25873 0.27445 0.27680 Eigenvalues --- 0.27939 0.29985 0.31268 0.34073 0.34279 Eigenvalues --- 0.34304 0.34309 0.34386 0.34477 0.34531 Eigenvalues --- 0.35276 0.36902 0.44098 0.44244 0.46398 Eigenvalues --- 0.52530 0.58760 0.61326 0.61573 0.62797 Eigenvalues --- 0.68348 0.76255 0.95217 1.007891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.463 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.58059 -0.46692 -0.35528 0.24160 Cosine: 0.982 > 0.500 Length: 1.119 GDIIS step was calculated using 4 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00378150 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27907 -0.00002 -0.00002 0.00000 -0.00001 2.27905 R2 2.56962 0.00010 0.00015 0.00003 0.00018 2.56979 R3 2.91331 -0.00003 -0.00013 -0.00002 -0.00015 2.91316 R4 1.83657 0.00006 0.00006 0.00002 0.00009 1.83666 R5 2.75332 0.00012 0.00052 -0.00003 0.00049 2.75381 R6 2.92512 -0.00003 -0.00008 -0.00001 -0.00009 2.92502 R7 2.07887 0.00000 0.00002 -0.00001 0.00001 2.07887 R8 1.92568 0.00002 0.00007 -0.00000 0.00006 1.92575 R9 1.92974 0.00004 0.00012 -0.00001 0.00011 1.92985 R10 2.89406 0.00003 0.00015 -0.00001 0.00014 2.89420 R11 2.07674 0.00001 0.00002 0.00001 0.00003 2.07678 R12 2.07679 -0.00001 -0.00006 0.00000 -0.00005 2.07674 R13 2.89415 -0.00003 -0.00013 -0.00001 -0.00014 2.89400 R14 2.07673 0.00000 0.00002 0.00000 0.00002 2.07676 R15 2.07076 -0.00001 -0.00005 0.00001 -0.00004 2.07072 R16 2.75076 0.00012 0.00020 0.00029 0.00049 2.75125 R17 2.08399 -0.00000 0.00001 -0.00007 -0.00006 2.08393 R18 2.07472 -0.00001 -0.00001 -0.00003 -0.00004 2.07468 R19 2.60096 -0.00001 -0.00029 0.00027 -0.00002 2.60094 R20 1.90935 0.00012 0.00022 0.00006 0.00028 1.90964 R21 2.31351 0.00014 0.00022 -0.00001 0.00021 2.31372 R22 2.63781 -0.00018 -0.00014 -0.00019 -0.00033 2.63749 R23 1.91247 0.00008 0.00021 -0.00003 0.00018 1.91265 R24 1.91370 0.00006 0.00019 -0.00004 0.00015 1.91385 A1 2.09838 0.00004 0.00007 -0.00001 0.00006 2.09844 A2 2.15235 -0.00006 -0.00028 0.00007 -0.00021 2.15214 A3 2.03192 0.00002 0.00021 -0.00006 0.00014 2.03206 A4 1.92272 -0.00001 -0.00012 -0.00003 -0.00015 1.92258 A5 1.96388 -0.00004 -0.00034 0.00001 -0.00033 1.96354 A6 1.90563 0.00005 0.00035 -0.00000 0.00035 1.90598 A7 1.89235 0.00000 0.00013 -0.00000 0.00013 1.89249 A8 1.92486 0.00001 0.00019 -0.00002 0.00017 1.92503 A9 1.88383 0.00002 0.00014 -0.00003 0.00011 1.88393 A10 1.89162 -0.00003 -0.00049 0.00004 -0.00044 1.89117 A11 1.90951 -0.00003 -0.00035 0.00000 -0.00035 1.90916 A12 1.87922 -0.00003 -0.00042 -0.00003 -0.00046 1.87876 A13 1.82953 0.00002 -0.00009 -0.00001 -0.00010 1.82942 A14 1.96786 -0.00005 -0.00034 -0.00000 -0.00034 1.96753 A15 1.91525 -0.00000 -0.00031 0.00005 -0.00026 1.91499 A16 1.88264 0.00003 0.00052 -0.00003 0.00049 1.88313 A17 1.92092 0.00002 -0.00013 0.00003 -0.00010 1.92082 A18 1.92019 -0.00000 -0.00002 -0.00001 -0.00003 1.92016 A19 1.85310 0.00000 0.00032 -0.00004 0.00028 1.85339 A20 1.96312 0.00002 0.00013 0.00004 0.00017 1.96329 A21 1.91676 -0.00001 -0.00017 0.00003 -0.00013 1.91662 A22 1.89342 -0.00001 0.00000 -0.00003 -0.00003 1.89340 A23 1.90004 -0.00000 0.00010 -0.00001 0.00009 1.90013 A24 1.91952 -0.00000 0.00007 0.00000 0.00007 1.91960 A25 1.86866 -0.00000 -0.00016 -0.00003 -0.00019 1.86847 A26 1.93354 -0.00002 -0.00011 0.00005 -0.00006 1.93348 A27 1.90236 0.00002 0.00019 0.00005 0.00024 1.90260 A28 1.91864 0.00001 0.00023 -0.00002 0.00021 1.91884 A29 1.93757 -0.00000 -0.00008 -0.00017 -0.00025 1.93732 A30 1.90158 -0.00000 -0.00012 -0.00001 -0.00012 1.90146 A31 1.86907 -0.00001 -0.00011 0.00010 -0.00001 1.86906 A32 2.21438 -0.00001 -0.00018 -0.00022 -0.00040 2.21398 A33 2.06517 0.00000 -0.00004 -0.00034 -0.00038 2.06479 A34 1.97125 -0.00000 -0.00013 -0.00030 -0.00043 1.97082 A35 2.13883 -0.00002 -0.00001 -0.00009 -0.00010 2.13874 A36 2.00559 0.00006 0.00022 0.00011 0.00033 2.00592 A37 2.13829 -0.00004 -0.00020 -0.00002 -0.00022 2.13807 A38 1.94264 -0.00004 -0.00044 0.00003 -0.00042 1.94222 A39 2.05272 0.00005 0.00017 0.00008 0.00026 2.05298 A40 1.97794 0.00000 -0.00016 0.00004 -0.00012 1.97782 D1 3.11356 0.00000 -0.00071 0.00002 -0.00069 3.11286 D2 -0.06225 -0.00000 -0.00081 -0.00007 -0.00088 -0.06313 D3 -0.30919 -0.00000 0.00029 0.00001 0.00031 -0.30888 D4 1.83405 0.00001 0.00056 -0.00001 0.00055 1.83460 D5 -2.39151 -0.00000 0.00025 0.00004 0.00029 -2.39122 D6 2.86778 0.00000 0.00040 0.00010 0.00050 2.86828 D7 -1.27217 0.00001 0.00066 0.00008 0.00074 -1.27143 D8 0.78546 -0.00000 0.00035 0.00013 0.00048 0.78594 D9 -1.22499 0.00002 -0.00035 -0.00056 -0.00091 -1.22590 D10 0.75398 0.00000 -0.00084 -0.00060 -0.00144 0.75253 D11 2.92579 -0.00002 -0.00070 -0.00055 -0.00125 2.92454 D12 -1.37842 -0.00003 -0.00120 -0.00058 -0.00178 -1.38021 D13 0.86229 0.00001 -0.00030 -0.00058 -0.00088 0.86141 D14 2.84126 -0.00000 -0.00080 -0.00061 -0.00141 2.83985 D15 3.02669 0.00002 0.00153 -0.00001 0.00152 3.02820 D16 0.87878 0.00002 0.00215 -0.00008 0.00207 0.88085 D17 -1.13275 0.00001 0.00165 -0.00005 0.00160 -1.13115 D18 -1.09012 -0.00000 0.00146 -0.00002 0.00145 -1.08868 D19 3.04515 0.00001 0.00209 -0.00009 0.00200 3.04716 D20 1.03362 -0.00001 0.00159 -0.00005 0.00153 1.03515 D21 0.96859 0.00000 0.00145 -0.00003 0.00141 0.97001 D22 -1.17932 0.00001 0.00207 -0.00010 0.00197 -1.17735 D23 3.09234 -0.00001 0.00157 -0.00007 0.00150 3.09384 D24 3.05998 0.00001 0.00245 0.00001 0.00247 3.06244 D25 -1.10428 0.00002 0.00255 0.00005 0.00260 -1.10167 D26 0.93265 0.00001 0.00227 0.00001 0.00228 0.93494 D27 -1.07846 -0.00001 0.00172 0.00010 0.00182 -1.07664 D28 1.04047 -0.00000 0.00183 0.00013 0.00196 1.04243 D29 3.07740 -0.00001 0.00155 0.00009 0.00164 3.07903 D30 0.95762 0.00000 0.00202 0.00006 0.00209 0.95971 D31 3.07655 0.00001 0.00213 0.00010 0.00222 3.07878 D32 -1.16970 -0.00000 0.00185 0.00006 0.00190 -1.16780 D33 -3.12615 -0.00000 0.00059 0.00069 0.00129 -3.12487 D34 -0.98928 -0.00000 0.00055 0.00055 0.00110 -0.98818 D35 1.05437 0.00001 0.00066 0.00069 0.00135 1.05572 D36 1.02859 -0.00000 0.00065 0.00063 0.00128 1.02987 D37 -3.11772 -0.00000 0.00060 0.00049 0.00109 -3.11663 D38 -1.07407 0.00001 0.00072 0.00063 0.00134 -1.07273 D39 -1.01371 0.00000 0.00074 0.00068 0.00142 -1.01229 D40 1.12316 0.00000 0.00070 0.00053 0.00123 1.12439 D41 -3.11637 0.00001 0.00081 0.00067 0.00148 -3.11489 D42 -2.63027 0.00002 0.00076 0.00403 0.00479 -2.62548 D43 0.22025 0.00001 -0.00072 0.00018 -0.00054 0.21971 D44 1.53668 0.00001 0.00065 0.00404 0.00469 1.54137 D45 -1.89598 0.00000 -0.00083 0.00019 -0.00064 -1.89662 D46 -0.51750 0.00002 0.00090 0.00403 0.00493 -0.51257 D47 2.33302 0.00002 -0.00058 0.00018 -0.00040 2.33262 D48 2.89064 0.00001 -0.00036 -0.00210 -0.00246 2.88818 D49 -0.21846 0.00000 -0.00064 -0.00231 -0.00295 -0.22140 D50 0.02692 0.00001 0.00104 0.00159 0.00262 0.02955 D51 -3.08217 0.00000 0.00076 0.00137 0.00214 -3.08003 D52 -2.93514 -0.00002 -0.00090 0.00016 -0.00073 -2.93588 D53 -0.61159 -0.00001 -0.00144 0.00033 -0.00111 -0.61270 D54 0.23894 -0.00003 -0.00118 -0.00005 -0.00122 0.23771 D55 2.56249 -0.00002 -0.00172 0.00012 -0.00160 2.56089 Item Value Threshold Converged? Maximum Force 0.000183 0.002500 YES RMS Force 0.000037 0.001667 YES Maximum Displacement 0.017738 0.010000 NO RMS Displacement 0.003783 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206022 0.000000 3 O 1.359876 2.226042 0.000000 4 C 1.541576 2.423398 2.468161 0.000000 5 N 2.493915 2.805229 3.710437 1.457255 0.000000 6 C 2.518355 3.358756 3.102242 1.547854 2.466631 7 C 3.899539 4.745640 4.459429 2.563886 3.011618 8 C 5.064206 5.845993 5.492661 3.929537 4.383694 9 N 6.315399 7.114740 6.768627 5.021169 5.267300 10 C 7.521252 8.356214 7.841135 6.291901 6.629029 11 O 8.496977 9.357622 8.825243 7.182989 7.427926 12 N 7.737142 8.552471 7.918800 6.709330 7.228800 13 H 1.924764 3.019617 0.971918 2.427505 3.822493 14 H 2.158479 3.186682 2.645572 1.100092 2.078812 15 H 2.778021 2.975937 3.935509 2.036656 1.019062 16 H 2.550794 2.442318 3.892144 2.017106 1.021233 17 H 2.675220 3.644801 2.751278 2.179824 3.410321 18 H 2.764373 3.251798 3.523817 2.156148 2.686952 19 H 4.193755 5.194434 4.544473 2.834305 3.436343 20 H 4.192337 4.867424 5.006030 2.737096 2.610513 21 H 5.164690 5.754706 5.723513 4.178279 4.473848 22 H 5.192057 6.061766 5.353465 4.259549 5.010544 23 H 6.425111 7.221201 6.969434 5.002498 5.060133 24 H 8.740064 9.553966 8.888840 7.719259 8.225855 25 H 7.360431 8.080975 7.588768 6.443640 6.952380 6 7 8 9 10 6 C 0.000000 7 C 1.531545 0.000000 8 C 2.546602 1.531440 0.000000 9 N 3.826740 2.459071 1.455900 0.000000 10 C 5.022176 3.739654 2.533293 1.376356 0.000000 11 O 6.034338 4.639782 3.634249 2.281737 1.224369 12 N 5.276423 4.292117 2.852265 2.337046 1.395697 13 H 2.880819 4.035508 5.059889 6.254288 7.264353 14 H 2.162996 2.756582 4.209886 5.126721 6.341797 15 H 3.346264 3.854448 5.298722 6.095832 7.453881 16 H 2.797592 3.558420 4.736370 5.720030 7.073161 17 H 1.098984 2.169738 2.811260 4.152405 5.156129 18 H 1.098963 2.169239 2.758483 4.107983 5.282807 19 H 2.166667 1.098972 2.154452 2.693098 3.821512 20 H 2.147202 1.095778 2.166356 2.701128 4.074575 21 H 2.756606 2.159094 1.102771 2.118138 3.061074 22 H 2.799512 2.167373 1.097871 2.088746 2.693680 23 H 4.058649 2.549012 2.129788 1.010537 1.999713 24 H 6.286999 5.288916 3.856739 3.200376 1.999445 25 H 4.940472 4.162564 2.638253 2.551653 2.069928 11 12 13 14 15 11 O 0.000000 12 N 2.298584 0.000000 13 H 8.197873 7.370875 0.000000 14 H 7.119848 6.856142 2.282809 0.000000 15 H 8.176424 8.123604 4.085955 2.294440 0.000000 16 H 7.944802 7.565930 4.216263 2.901968 1.616703 17 H 6.211979 5.186210 2.373841 2.542256 4.184103 18 H 6.367981 5.411164 3.559458 3.057291 3.658971 19 H 4.551370 4.486200 3.928077 2.579179 4.079629 20 H 4.833926 4.841026 4.699297 2.999343 3.421376 21 H 4.200179 3.152862 5.461445 4.707323 5.462813 22 H 3.842512 2.571319 4.839241 4.460141 5.903574 23 H 2.430772 3.221938 6.443876 4.998166 5.785778 24 H 2.433868 1.012129 8.324369 7.844676 9.115967 25 H 3.128479 1.012766 7.143957 6.744690 7.902534 16 17 18 19 20 16 H 0.000000 17 H 3.723878 0.000000 18 H 2.611661 1.757564 0.000000 19 H 4.189292 2.502238 3.076629 0.000000 20 H 3.156139 3.062024 2.527866 1.764895 0.000000 21 H 4.589753 3.124668 2.510315 3.062873 2.520214 22 H 5.368709 2.616756 3.097490 2.496918 3.074181 23 H 5.612169 4.544050 4.442660 2.604416 2.470205 24 H 8.558756 6.168211 6.403194 5.436589 5.799631 25 H 7.162868 4.856860 4.888977 4.579987 4.716117 21 22 23 24 25 21 H 0.000000 22 H 1.770024 0.000000 23 H 2.804990 2.897619 0.000000 24 H 4.099404 3.560559 3.982496 0.000000 25 H 2.606534 2.364532 3.533720 1.691651 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.546643 -0.396287 -0.055225 2 8 0 -4.344404 -0.117532 0.805219 3 8 0 -3.692433 -1.537398 -0.780398 4 6 0 -2.304496 0.461445 -0.367991 5 7 0 -2.408558 1.811207 0.171364 6 6 0 -1.044887 -0.244108 0.190070 7 6 0 0.254709 0.458804 -0.213162 8 6 0 1.489342 -0.177590 0.431811 9 7 0 2.699406 0.531974 0.042053 10 6 0 3.963995 0.002412 -0.079329 11 8 0 4.871652 0.589893 -0.653877 12 7 0 4.123022 -1.272085 0.466874 13 1 0 -2.987529 -1.603396 -1.446266 14 1 0 -2.202182 0.540023 -1.460493 15 1 0 -3.111462 2.331343 -0.351964 16 1 0 -2.787687 1.738393 1.116814 17 1 0 -1.026938 -1.290622 -0.144968 18 1 0 -1.132044 -0.274386 1.285153 19 1 0 0.370019 0.430541 -1.305702 20 1 0 0.183145 1.513514 0.075277 21 1 0 1.364520 -0.173767 1.527488 22 1 0 1.575529 -1.226888 0.120578 23 1 0 2.603260 1.429396 -0.412450 24 1 0 5.100496 -1.528847 0.521830 25 1 0 3.603149 -1.490740 1.308074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5683064 0.2662362 0.2530319 206 basis functions, 388 primitive gaussians, 206 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.7733609755 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) SCF Done: E(RB+HF-LYP) = -626.410891842 A.U. after 8 cycles Convg = 0.8276D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000057279 RMS 0.000007876 Step number 40 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 1.42D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00122 0.00191 0.00223 0.00237 0.00282 Eigenvalues --- 0.00352 0.00810 0.01289 0.01589 0.03020 Eigenvalues --- 0.03249 0.03478 0.03609 0.04384 0.04526 Eigenvalues --- 0.04691 0.04773 0.04927 0.05006 0.05228 Eigenvalues --- 0.05630 0.05976 0.06687 0.08235 0.08599 Eigenvalues --- 0.09433 0.12136 0.12543 0.12854 0.15360 Eigenvalues --- 0.15630 0.16017 0.16068 0.16275 0.16397 Eigenvalues --- 0.17477 0.19699 0.21517 0.22121 0.22260 Eigenvalues --- 0.22965 0.25078 0.25765 0.27625 0.27678 Eigenvalues --- 0.27995 0.30033 0.31138 0.34072 0.34264 Eigenvalues --- 0.34297 0.34308 0.34383 0.34467 0.34564 Eigenvalues --- 0.35235 0.37099 0.44065 0.44133 0.45863 Eigenvalues --- 0.52554 0.58875 0.61333 0.61643 0.63369 Eigenvalues --- 0.66619 0.75459 0.95285 1.006941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.136 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.42449 -0.33689 -0.29471 0.21020 0.14347 DIIS coeff's: -0.22448 0.07791 Cosine: 0.575 > 0.500 Length: 2.084 GDIIS step was calculated using 7 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.00162040 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27905 -0.00000 -0.00000 -0.00000 -0.00000 2.27905 R2 2.56979 0.00002 0.00003 0.00001 0.00004 2.56984 R3 2.91316 -0.00000 -0.00004 -0.00000 -0.00005 2.91311 R4 1.83666 0.00002 0.00003 -0.00000 0.00003 1.83669 R5 2.75381 0.00001 0.00009 0.00000 0.00009 2.75390 R6 2.92502 -0.00001 -0.00002 -0.00000 -0.00002 2.92500 R7 2.07887 -0.00000 -0.00001 0.00000 -0.00001 2.07887 R8 1.92575 0.00000 0.00001 0.00001 0.00001 1.92576 R9 1.92985 0.00000 0.00001 0.00001 0.00002 1.92987 R10 2.89420 0.00000 0.00001 0.00001 0.00002 2.89422 R11 2.07678 0.00000 0.00002 0.00000 0.00002 2.07680 R12 2.07674 -0.00000 -0.00001 0.00000 -0.00001 2.07673 R13 2.89400 -0.00000 -0.00003 0.00001 -0.00002 2.89398 R14 2.07676 0.00000 0.00001 -0.00001 0.00000 2.07676 R15 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 R16 2.75125 0.00003 0.00020 0.00001 0.00021 2.75146 R17 2.08393 -0.00000 -0.00003 -0.00000 -0.00003 2.08390 R18 2.07468 -0.00001 -0.00002 -0.00002 -0.00004 2.07464 R19 2.60094 0.00001 0.00010 0.00002 0.00012 2.60105 R20 1.90964 0.00001 0.00007 -0.00001 0.00006 1.90970 R21 2.31372 0.00001 0.00003 0.00001 0.00004 2.31376 R22 2.63749 -0.00006 -0.00014 -0.00004 -0.00019 2.63730 R23 1.91265 0.00000 0.00002 0.00000 0.00002 1.91266 R24 1.91385 -0.00000 0.00001 -0.00000 0.00000 1.91386 A1 2.09844 0.00001 0.00002 -0.00001 0.00001 2.09845 A2 2.15214 0.00000 -0.00001 0.00001 -0.00001 2.15213 A3 2.03206 -0.00001 -0.00001 0.00000 -0.00001 2.03205 A4 1.92258 0.00000 -0.00002 -0.00000 -0.00002 1.92255 A5 1.96354 -0.00000 -0.00008 0.00002 -0.00006 1.96348 A6 1.90598 0.00000 0.00005 0.00003 0.00008 1.90606 A7 1.89249 -0.00000 0.00000 -0.00001 -0.00000 1.89248 A8 1.92503 -0.00000 0.00002 -0.00001 0.00001 1.92504 A9 1.88393 0.00000 0.00005 -0.00002 0.00002 1.88396 A10 1.89117 -0.00000 -0.00004 -0.00001 -0.00005 1.89112 A11 1.90916 -0.00000 -0.00003 -0.00002 -0.00005 1.90911 A12 1.87876 -0.00000 -0.00009 0.00001 -0.00008 1.87868 A13 1.82942 -0.00000 -0.00000 -0.00002 -0.00002 1.82940 A14 1.96753 -0.00001 -0.00007 -0.00000 -0.00007 1.96745 A15 1.91499 0.00000 -0.00000 -0.00001 -0.00001 1.91499 A16 1.88313 0.00000 0.00006 0.00001 0.00007 1.88320 A17 1.92082 0.00000 0.00001 0.00000 0.00001 1.92083 A18 1.92016 0.00000 -0.00001 0.00001 -0.00001 1.92015 A19 1.85339 -0.00000 0.00003 -0.00001 0.00002 1.85341 A20 1.96329 0.00001 0.00006 0.00001 0.00007 1.96336 A21 1.91662 -0.00000 -0.00001 0.00001 0.00000 1.91662 A22 1.89340 -0.00000 -0.00004 -0.00000 -0.00004 1.89335 A23 1.90013 -0.00000 0.00002 -0.00001 0.00001 1.90014 A24 1.91960 -0.00000 0.00001 0.00000 0.00001 1.91961 A25 1.86847 -0.00000 -0.00004 -0.00002 -0.00006 1.86841 A26 1.93348 0.00000 -0.00000 0.00001 0.00001 1.93349 A27 1.90260 0.00001 0.00008 0.00005 0.00013 1.90274 A28 1.91884 0.00000 0.00002 -0.00002 0.00001 1.91885 A29 1.93732 -0.00000 -0.00009 0.00003 -0.00006 1.93726 A30 1.90146 -0.00001 -0.00005 -0.00011 -0.00015 1.90130 A31 1.86906 0.00000 0.00003 0.00004 0.00007 1.86913 A32 2.21398 0.00001 -0.00016 0.00010 -0.00004 2.21393 A33 2.06479 -0.00000 -0.00016 0.00004 -0.00010 2.06469 A34 1.97082 0.00000 -0.00014 0.00005 -0.00007 1.97075 A35 2.13874 -0.00001 -0.00005 -0.00004 -0.00009 2.13865 A36 2.00592 0.00001 0.00010 0.00002 0.00012 2.00603 A37 2.13807 -0.00000 -0.00004 0.00002 -0.00003 2.13804 A38 1.94222 -0.00001 -0.00004 -0.00003 -0.00008 1.94215 A39 2.05298 0.00001 0.00014 -0.00001 0.00013 2.05311 A40 1.97782 0.00000 0.00004 -0.00004 -0.00000 1.97781 D1 3.11286 0.00001 0.00015 -0.00003 0.00012 3.11298 D2 -0.06313 0.00001 0.00012 -0.00001 0.00011 -0.06302 D3 -0.30888 0.00000 0.00005 0.00015 0.00020 -0.30868 D4 1.83460 0.00000 0.00006 0.00017 0.00023 1.83483 D5 -2.39122 0.00000 0.00004 0.00017 0.00021 -2.39101 D6 2.86828 0.00000 0.00008 0.00013 0.00021 2.86849 D7 -1.27143 0.00000 0.00008 0.00016 0.00024 -1.27119 D8 0.78594 0.00000 0.00006 0.00016 0.00022 0.78616 D9 -1.22590 -0.00000 -0.00091 0.00015 -0.00075 -1.22665 D10 0.75253 -0.00000 -0.00097 0.00012 -0.00085 0.75169 D11 2.92454 -0.00000 -0.00093 0.00011 -0.00082 2.92372 D12 -1.38021 -0.00000 -0.00099 0.00008 -0.00091 -1.38112 D13 0.86141 -0.00000 -0.00092 0.00014 -0.00078 0.86063 D14 2.83985 -0.00000 -0.00098 0.00011 -0.00087 2.83898 D15 3.02820 0.00000 0.00021 -0.00009 0.00013 3.02833 D16 0.88085 -0.00000 0.00026 -0.00008 0.00018 0.88102 D17 -1.13115 -0.00000 0.00019 -0.00007 0.00012 -1.13103 D18 -1.08868 0.00000 0.00016 -0.00005 0.00012 -1.08856 D19 3.04716 -0.00000 0.00020 -0.00004 0.00016 3.04732 D20 1.03515 0.00000 0.00014 -0.00003 0.00011 1.03526 D21 0.97001 0.00000 0.00021 -0.00009 0.00012 0.97013 D22 -1.17735 -0.00000 0.00025 -0.00008 0.00017 -1.17718 D23 3.09384 -0.00000 0.00018 -0.00007 0.00011 3.09395 D24 3.06244 0.00000 0.00044 0.00010 0.00054 3.06298 D25 -1.10167 0.00000 0.00049 0.00011 0.00061 -1.10107 D26 0.93494 -0.00000 0.00042 0.00009 0.00051 0.93545 D27 -1.07664 -0.00000 0.00039 0.00009 0.00049 -1.07616 D28 1.04243 0.00000 0.00045 0.00010 0.00055 1.04298 D29 3.07903 -0.00000 0.00037 0.00008 0.00045 3.07949 D30 0.95971 0.00000 0.00042 0.00008 0.00051 0.96022 D31 3.07878 0.00000 0.00048 0.00009 0.00057 3.07935 D32 -1.16780 -0.00000 0.00040 0.00008 0.00048 -1.16732 D33 -3.12487 -0.00000 0.00030 -0.00009 0.00021 -3.12465 D34 -0.98818 -0.00000 0.00024 -0.00001 0.00023 -0.98795 D35 1.05572 0.00000 0.00035 0.00005 0.00040 1.05612 D36 1.02987 -0.00000 0.00027 -0.00011 0.00016 1.03003 D37 -3.11663 -0.00000 0.00021 -0.00003 0.00017 -3.11645 D38 -1.07273 0.00000 0.00031 0.00003 0.00034 -1.07239 D39 -1.01229 -0.00000 0.00030 -0.00009 0.00021 -1.01208 D40 1.12439 -0.00000 0.00024 -0.00001 0.00023 1.12463 D41 -3.11489 0.00000 0.00034 0.00005 0.00040 -3.11450 D42 -2.62548 0.00001 0.00187 0.00053 0.00240 -2.62308 D43 0.21971 0.00002 0.00009 0.00138 0.00146 0.22118 D44 1.54137 0.00001 0.00182 0.00045 0.00227 1.54364 D45 -1.89662 0.00001 0.00004 0.00129 0.00133 -1.89529 D46 -0.51257 0.00001 0.00187 0.00045 0.00232 -0.51026 D47 2.33262 0.00002 0.00008 0.00130 0.00138 2.33400 D48 2.88818 -0.00000 -0.00083 0.00033 -0.00050 2.88767 D49 -0.22140 0.00000 -0.00093 0.00038 -0.00055 -0.22195 D50 0.02955 -0.00001 0.00087 -0.00048 0.00040 0.02995 D51 -3.08003 -0.00000 0.00078 -0.00042 0.00036 -3.07968 D52 -2.93588 -0.00001 -0.00016 -0.00011 -0.00027 -2.93615 D53 -0.61270 -0.00000 -0.00001 -0.00022 -0.00022 -0.61292 D54 0.23771 -0.00001 -0.00025 -0.00006 -0.00031 0.23740 D55 2.56089 0.00000 -0.00010 -0.00016 -0.00026 2.56063 Item Value Threshold Converged? Maximum Force 0.000057 0.002500 YES RMS Force 0.000008 0.001667 YES Maximum Displacement 0.008136 0.010000 YES RMS Displacement 0.001621 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.206 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3599 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5416 -DE/DX = 0.0 ! ! R4 R(3,13) 0.9719 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5479 -DE/DX = 0.0 ! ! R7 R(4,14) 1.1001 -DE/DX = 0.0 ! ! R8 R(5,15) 1.0191 -DE/DX = 0.0 ! ! R9 R(5,16) 1.0212 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5315 -DE/DX = 0.0 ! ! R11 R(6,17) 1.099 -DE/DX = 0.0 ! ! R12 R(6,18) 1.099 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5314 -DE/DX = 0.0 ! ! R14 R(7,19) 1.099 -DE/DX = 0.0 ! ! R15 R(7,20) 1.0958 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4559 -DE/DX = 0.0 ! ! R17 R(8,21) 1.1028 -DE/DX = 0.0 ! ! R18 R(8,22) 1.0979 -DE/DX = 0.0 ! ! R19 R(9,10) 1.3764 -DE/DX = 0.0 ! ! R20 R(9,23) 1.0105 -DE/DX = 0.0 ! ! R21 R(10,11) 1.2244 -DE/DX = 0.0 ! ! R22 R(10,12) 1.3957 -DE/DX = -0.0001 ! ! R23 R(12,24) 1.0121 -DE/DX = 0.0 ! ! R24 R(12,25) 1.0128 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.2316 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.3084 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4286 -DE/DX = 0.0 ! ! A4 A(1,3,13) 110.1555 -DE/DX = 0.0 ! ! A5 A(1,4,5) 112.5027 -DE/DX = 0.0 ! ! A6 A(1,4,6) 109.2046 -DE/DX = 0.0 ! ! A7 A(1,4,14) 108.4315 -DE/DX = 0.0 ! ! A8 A(5,4,6) 110.2962 -DE/DX = 0.0 ! ! A9 A(5,4,14) 107.9415 -DE/DX = 0.0 ! ! A10 A(6,4,14) 108.3563 -DE/DX = 0.0 ! ! A11 A(4,5,15) 109.3867 -DE/DX = 0.0 ! ! A12 A(4,5,16) 107.6452 -DE/DX = 0.0 ! ! A13 A(15,5,16) 104.8182 -DE/DX = 0.0 ! ! A14 A(4,6,7) 112.7309 -DE/DX = 0.0 ! ! A15 A(4,6,17) 109.721 -DE/DX = 0.0 ! ! A16 A(4,6,18) 107.8957 -DE/DX = 0.0 ! ! A17 A(7,6,17) 110.0549 -DE/DX = 0.0 ! ! A18 A(7,6,18) 110.0169 -DE/DX = 0.0 ! ! A19 A(17,6,18) 106.1913 -DE/DX = 0.0 ! ! A20 A(6,7,8) 112.4881 -DE/DX = 0.0 ! ! A21 A(6,7,19) 109.8144 -DE/DX = 0.0 ! ! A22 A(6,7,20) 108.4836 -DE/DX = 0.0 ! ! A23 A(8,7,19) 108.8695 -DE/DX = 0.0 ! ! A24 A(8,7,20) 109.9848 -DE/DX = 0.0 ! ! A25 A(19,7,20) 107.0552 -DE/DX = 0.0 ! ! A26 A(7,8,9) 110.7803 -DE/DX = 0.0 ! ! A27 A(7,8,21) 109.0111 -DE/DX = 0.0 ! ! A28 A(7,8,22) 109.9417 -DE/DX = 0.0 ! ! A29 A(9,8,21) 111.0004 -DE/DX = 0.0 ! ! A30 A(9,8,22) 108.9455 -DE/DX = 0.0 ! ! A31 A(21,8,22) 107.0894 -DE/DX = 0.0 ! ! A32 A(8,9,10) 126.8514 -DE/DX = 0.0 ! ! A33 A(8,9,23) 118.3038 -DE/DX = 0.0 ! ! A34 A(10,9,23) 112.9197 -DE/DX = 0.0 ! ! A35 A(9,10,11) 122.5406 -DE/DX = 0.0 ! ! A36 A(9,10,12) 114.9305 -DE/DX = 0.0 ! ! A37 A(11,10,12) 122.5023 -DE/DX = 0.0 ! ! A38 A(10,12,24) 111.2811 -DE/DX = 0.0 ! ! A39 A(10,12,25) 117.6271 -DE/DX = 0.0 ! ! A40 A(24,12,25) 113.3205 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) 178.3539 -DE/DX = 0.0 ! ! D2 D(4,1,3,13) -3.6172 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -17.6975 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 105.1147 -DE/DX = 0.0 ! ! D5 D(2,1,4,14) -137.0067 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 164.3404 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -72.8474 -DE/DX = 0.0 ! ! D8 D(3,1,4,14) 45.0312 -DE/DX = 0.0 ! ! D9 D(1,4,5,15) -70.239 -DE/DX = 0.0 ! ! D10 D(1,4,5,16) 43.117 -DE/DX = 0.0 ! ! D11 D(6,4,5,15) 167.5639 -DE/DX = 0.0 ! ! D12 D(6,4,5,16) -79.08 -DE/DX = 0.0 ! ! D13 D(14,4,5,15) 49.3553 -DE/DX = 0.0 ! ! D14 D(14,4,5,16) 162.7113 -DE/DX = 0.0 ! ! D15 D(1,4,6,7) 173.5031 -DE/DX = 0.0 ! ! D16 D(1,4,6,17) 50.4689 -DE/DX = 0.0 ! ! D17 D(1,4,6,18) -64.8104 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -62.3765 -DE/DX = 0.0 ! ! D19 D(5,4,6,17) 174.5892 -DE/DX = 0.0 ! ! D20 D(5,4,6,18) 59.31 -DE/DX = 0.0 ! ! D21 D(14,4,6,7) 55.5773 -DE/DX = 0.0 ! ! D22 D(14,4,6,17) -67.457 -DE/DX = 0.0 ! ! D23 D(14,4,6,18) 177.2637 -DE/DX = 0.0 ! ! D24 D(4,6,7,8) 175.4651 -DE/DX = 0.0 ! ! D25 D(4,6,7,19) -63.1213 -DE/DX = 0.0 ! ! D26 D(4,6,7,20) 53.5678 -DE/DX = 0.0 ! ! D27 D(17,6,7,8) -61.6871 -DE/DX = 0.0 ! ! D28 D(17,6,7,19) 59.7266 -DE/DX = 0.0 ! ! D29 D(17,6,7,20) 176.4157 -DE/DX = 0.0 ! ! D30 D(18,6,7,8) 54.9873 -DE/DX = 0.0 ! ! D31 D(18,6,7,19) 176.401 -DE/DX = 0.0 ! ! D32 D(18,6,7,20) -66.9099 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -179.0417 -DE/DX = 0.0 ! ! D34 D(6,7,8,21) -56.6184 -DE/DX = 0.0 ! ! D35 D(6,7,8,22) 60.4883 -DE/DX = 0.0 ! ! D36 D(19,7,8,9) 59.0073 -DE/DX = 0.0 ! ! D37 D(19,7,8,21) -178.5695 -DE/DX = 0.0 ! ! D38 D(19,7,8,22) -61.4627 -DE/DX = 0.0 ! ! D39 D(20,7,8,9) -58.0002 -DE/DX = 0.0 ! ! D40 D(20,7,8,21) 64.4231 -DE/DX = 0.0 ! ! D41 D(20,7,8,22) -178.4702 -DE/DX = 0.0 ! ! D42 D(7,8,9,10) -150.429 -DE/DX = 0.0 ! ! D43 D(7,8,9,23) 12.5887 -DE/DX = 0.0 ! ! D44 D(21,8,9,10) 88.3142 -DE/DX = 0.0 ! ! D45 D(21,8,9,23) -108.6682 -DE/DX = 0.0 ! ! D46 D(22,8,9,10) -29.3682 -DE/DX = 0.0 ! ! D47 D(22,8,9,23) 133.6494 -DE/DX = 0.0 ! ! D48 D(8,9,10,11) 165.4804 -DE/DX = 0.0 ! ! D49 D(8,9,10,12) -12.6855 -DE/DX = 0.0 ! ! D50 D(23,9,10,11) 1.6929 -DE/DX = 0.0 ! ! D51 D(23,9,10,12) -176.473 -DE/DX = 0.0 ! ! D52 D(9,10,12,24) -168.2134 -DE/DX = 0.0 ! ! D53 D(9,10,12,25) -35.1052 -DE/DX = 0.0 ! ! D54 D(11,10,12,24) 13.6199 -DE/DX = 0.0 ! ! D55 D(11,10,12,25) 146.7281 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206022 0.000000 3 O 1.359876 2.226042 0.000000 4 C 1.541576 2.423398 2.468161 0.000000 5 N 2.493915 2.805229 3.710437 1.457255 0.000000 6 C 2.518355 3.358756 3.102242 1.547854 2.466631 7 C 3.899539 4.745640 4.459429 2.563886 3.011618 8 C 5.064206 5.845993 5.492661 3.929537 4.383694 9 N 6.315399 7.114740 6.768627 5.021169 5.267300 10 C 7.521252 8.356214 7.841135 6.291901 6.629029 11 O 8.496977 9.357622 8.825243 7.182989 7.427926 12 N 7.737142 8.552471 7.918800 6.709330 7.228800 13 H 1.924764 3.019617 0.971918 2.427505 3.822493 14 H 2.158479 3.186682 2.645572 1.100092 2.078812 15 H 2.778021 2.975937 3.935509 2.036656 1.019062 16 H 2.550794 2.442318 3.892144 2.017106 1.021233 17 H 2.675220 3.644801 2.751278 2.179824 3.410321 18 H 2.764373 3.251798 3.523817 2.156148 2.686952 19 H 4.193755 5.194434 4.544473 2.834305 3.436343 20 H 4.192337 4.867424 5.006030 2.737096 2.610513 21 H 5.164690 5.754706 5.723513 4.178279 4.473848 22 H 5.192057 6.061766 5.353465 4.259549 5.010544 23 H 6.425111 7.221201 6.969434 5.002498 5.060133 24 H 8.740064 9.553966 8.888840 7.719259 8.225855 25 H 7.360431 8.080975 7.588768 6.443640 6.952380 6 7 8 9 10 6 C 0.000000 7 C 1.531545 0.000000 8 C 2.546602 1.531440 0.000000 9 N 3.826740 2.459071 1.455900 0.000000 10 C 5.022176 3.739654 2.533293 1.376356 0.000000 11 O 6.034338 4.639782 3.634249 2.281737 1.224369 12 N 5.276423 4.292117 2.852265 2.337046 1.395697 13 H 2.880819 4.035508 5.059889 6.254288 7.264353 14 H 2.162996 2.756582 4.209886 5.126721 6.341797 15 H 3.346264 3.854448 5.298722 6.095832 7.453881 16 H 2.797592 3.558420 4.736370 5.720030 7.073161 17 H 1.098984 2.169738 2.811260 4.152405 5.156129 18 H 1.098963 2.169239 2.758483 4.107983 5.282807 19 H 2.166667 1.098972 2.154452 2.693098 3.821512 20 H 2.147202 1.095778 2.166356 2.701128 4.074575 21 H 2.756606 2.159094 1.102771 2.118138 3.061074 22 H 2.799512 2.167373 1.097871 2.088746 2.693680 23 H 4.058649 2.549012 2.129788 1.010537 1.999713 24 H 6.286999 5.288916 3.856739 3.200376 1.999445 25 H 4.940472 4.162564 2.638253 2.551653 2.069928 11 12 13 14 15 11 O 0.000000 12 N 2.298584 0.000000 13 H 8.197873 7.370875 0.000000 14 H 7.119848 6.856142 2.282809 0.000000 15 H 8.176424 8.123604 4.085955 2.294440 0.000000 16 H 7.944802 7.565930 4.216263 2.901968 1.616703 17 H 6.211979 5.186210 2.373841 2.542256 4.184103 18 H 6.367981 5.411164 3.559458 3.057291 3.658971 19 H 4.551370 4.486200 3.928077 2.579179 4.079629 20 H 4.833926 4.841026 4.699297 2.999343 3.421376 21 H 4.200179 3.152862 5.461445 4.707323 5.462813 22 H 3.842512 2.571319 4.839241 4.460141 5.903574 23 H 2.430772 3.221938 6.443876 4.998166 5.785778 24 H 2.433868 1.012129 8.324369 7.844676 9.115967 25 H 3.128479 1.012766 7.143957 6.744690 7.902534 16 17 18 19 20 16 H 0.000000 17 H 3.723878 0.000000 18 H 2.611661 1.757564 0.000000 19 H 4.189292 2.502238 3.076629 0.000000 20 H 3.156139 3.062024 2.527866 1.764895 0.000000 21 H 4.589753 3.124668 2.510315 3.062873 2.520214 22 H 5.368709 2.616756 3.097490 2.496918 3.074181 23 H 5.612169 4.544050 4.442660 2.604416 2.470205 24 H 8.558756 6.168211 6.403194 5.436589 5.799631 25 H 7.162868 4.856860 4.888977 4.579987 4.716117 21 22 23 24 25 21 H 0.000000 22 H 1.770024 0.000000 23 H 2.804990 2.897619 0.000000 24 H 4.099404 3.560559 3.982496 0.000000 25 H 2.606534 2.364532 3.533720 1.691651 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.546643 -0.396287 -0.055225 2 8 0 -4.344404 -0.117532 0.805219 3 8 0 -3.692433 -1.537398 -0.780398 4 6 0 -2.304496 0.461445 -0.367991 5 7 0 -2.408558 1.811207 0.171364 6 6 0 -1.044887 -0.244108 0.190070 7 6 0 0.254709 0.458804 -0.213162 8 6 0 1.489342 -0.177590 0.431811 9 7 0 2.699406 0.531974 0.042053 10 6 0 3.963995 0.002412 -0.079329 11 8 0 4.871652 0.589893 -0.653877 12 7 0 4.123022 -1.272085 0.466874 13 1 0 -2.987529 -1.603396 -1.446266 14 1 0 -2.202182 0.540023 -1.460493 15 1 0 -3.111462 2.331343 -0.351964 16 1 0 -2.787687 1.738393 1.116814 17 1 0 -1.026938 -1.290622 -0.144968 18 1 0 -1.132044 -0.274386 1.285153 19 1 0 0.370019 0.430541 -1.305702 20 1 0 0.183145 1.513514 0.075277 21 1 0 1.364520 -0.173767 1.527488 22 1 0 1.575529 -1.226888 0.120578 23 1 0 2.603260 1.429396 -0.412450 24 1 0 5.100496 -1.528847 0.521830 25 1 0 3.603149 -1.490740 1.308074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5683064 0.2662362 0.2530319 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20947 -19.14804 -19.09385 -14.35066 -14.34665 Alpha occ. eigenvalues -- -14.33318 -10.32680 -10.30257 -10.25110 -10.23566 Alpha occ. eigenvalues -- -10.21513 -10.20406 -1.11160 -1.03119 -1.03057 Alpha occ. eigenvalues -- -0.92336 -0.91011 -0.88467 -0.80523 -0.73904 Alpha occ. eigenvalues -- -0.67163 -0.62566 -0.61508 -0.60005 -0.54507 Alpha occ. eigenvalues -- -0.53757 -0.52310 -0.50007 -0.48621 -0.46636 Alpha occ. eigenvalues -- -0.45928 -0.45134 -0.44167 -0.41884 -0.40964 Alpha occ. eigenvalues -- -0.40260 -0.39577 -0.38667 -0.37907 -0.36096 Alpha occ. eigenvalues -- -0.35671 -0.32763 -0.28827 -0.27202 -0.26035 Alpha occ. eigenvalues -- -0.24884 -0.24090 Alpha virt. eigenvalues -- -0.00312 0.03264 0.05865 0.07580 0.07756 Alpha virt. eigenvalues -- 0.09013 0.10090 0.10932 0.12692 0.13952 Alpha virt. eigenvalues -- 0.15109 0.15805 0.16618 0.17813 0.18429 Alpha virt. eigenvalues -- 0.19306 0.19352 0.21578 0.23807 0.24286 Alpha virt. eigenvalues -- 0.26636 0.29830 0.33746 0.36299 0.37036 Alpha virt. eigenvalues -- 0.40353 0.49130 0.50307 0.51867 0.53611 Alpha virt. eigenvalues -- 0.54355 0.55625 0.58010 0.58354 0.59780 Alpha virt. eigenvalues -- 0.62225 0.64196 0.64766 0.66112 0.67206 Alpha virt. eigenvalues -- 0.68831 0.69615 0.71727 0.72180 0.74427 Alpha virt. eigenvalues -- 0.75011 0.77113 0.77639 0.80295 0.80794 Alpha virt. eigenvalues -- 0.82530 0.83927 0.85126 0.86147 0.87089 Alpha virt. eigenvalues -- 0.87502 0.88884 0.90254 0.90592 0.91539 Alpha virt. eigenvalues -- 0.92705 0.93307 0.93985 0.94314 0.95670 Alpha virt. eigenvalues -- 0.97312 0.98245 1.02412 1.04135 1.05042 Alpha virt. eigenvalues -- 1.07298 1.09505 1.10078 1.11761 1.14188 Alpha virt. eigenvalues -- 1.18169 1.21410 1.25196 1.30209 1.34202 Alpha virt. eigenvalues -- 1.37138 1.39003 1.39718 1.41178 1.42967 Alpha virt. eigenvalues -- 1.44834 1.47801 1.50914 1.56186 1.59986 Alpha virt. eigenvalues -- 1.64672 1.65910 1.68045 1.71018 1.74087 Alpha virt. eigenvalues -- 1.75110 1.76212 1.78958 1.79244 1.80258 Alpha virt. eigenvalues -- 1.82490 1.84822 1.85780 1.86668 1.88265 Alpha virt. eigenvalues -- 1.90084 1.93037 1.93390 1.95551 1.97290 Alpha virt. eigenvalues -- 1.98482 1.99901 2.04303 2.06808 2.07098 Alpha virt. eigenvalues -- 2.08609 2.11735 2.16401 2.20904 2.21687 Alpha virt. eigenvalues -- 2.23857 2.27299 2.27764 2.33599 2.35563 Alpha virt. eigenvalues -- 2.37533 2.39480 2.42740 2.46044 2.50521 Alpha virt. eigenvalues -- 2.55330 2.56184 2.58248 2.59784 2.64473 Alpha virt. eigenvalues -- 2.65175 2.66154 2.68502 2.71008 2.75220 Alpha virt. eigenvalues -- 2.82553 2.85913 2.95572 2.98394 3.05970 Alpha virt. eigenvalues -- 3.07290 3.13365 3.74742 3.81689 3.91976 Alpha virt. eigenvalues -- 3.93451 4.06350 4.09857 4.19744 4.29294 Alpha virt. eigenvalues -- 4.34923 4.42027 4.47666 4.61631 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.584478 2 O -0.441372 3 O -0.561910 4 C -0.110852 5 N -0.693586 6 C -0.261713 7 C -0.289353 8 C -0.106635 9 N -0.607200 10 C 0.681356 11 O -0.524371 12 N -0.752638 13 H 0.412472 14 H 0.141629 15 H 0.309974 16 H 0.316620 17 H 0.131825 18 H 0.155233 19 H 0.142658 20 H 0.180941 21 H 0.138545 22 H 0.157481 23 H 0.334115 24 H 0.339053 25 H 0.323251 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.584478 2 O -0.441372 3 O -0.149438 4 C 0.030777 5 N -0.066992 6 C 0.025345 7 C 0.034245 8 C 0.189391 9 N -0.273085 10 C 0.681356 11 O -0.524371 12 N -0.090335 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4049.5522 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1203 Y= -1.2616 Z= -0.0648 Tot= 1.6885 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H13N3O3\MILO\21-Dec-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_citrulline_3621\\0,1\C,3.10441680 33,-1.7603208763,0.0513781516\O,3.7371278465,-2.1341485479,1.007630790 2\O,3.7424895044,-1.2400072292,-1.0309342002\C,1.5643807554,-1.7921131 838,-0.0097388239\N,0.9844477364,-2.674418383,0.9946547826\C,1.0183047 018,-0.3537104402,0.1595269271\C,-0.4968902178,-0.2678692559,-0.046499 4202\C,-1.0472162815,1.1341606884,0.2305594672\N,-2.4909371989,1.16820 09868,0.0457467021\C,-3.2471916195,2.2477794736,-0.3504169143\O,-4.405 7900778,2.1363927319,-0.7303133548\N,-2.5810297821,3.4739644563,-0.324 5521109\H,3.098177808,-1.0119807991,-1.7219419223\H,1.2631961783,-2.16 26389309,-1.0007998583\H,1.1851111433,-3.6431857423,0.7502961487\H,1.4 847852933,-2.5170624432,1.8709072653\H,1.5323574512,0.3225559325,-0.53 7738164\H,1.2806737671,-0.0095881626,1.1697059389\H,-0.7492567095,-0.5 513476997,-1.0778534443\H,-0.9791931731,-0.9968451867,0.6143395082\H,- 0.77299776,1.4314483143,1.2564869451\H,-0.5834808643,1.8597673585,-0.4 504433421\H,-2.984054989,0.2901677481,-0.0383779351\H,-3.2267395317,4. 2452594917,-0.4366551376\H,-1.9013869355,3.6237666245,0.4112061739\\Ve rsion=IA64L-G03RevC.02\State=1-A\HF=-626.4108918\RMSD=8.276e-09\RMSF=1 .488e-05\Dipole=0.6315208,0.107989,-0.1755567\PG=C01 [X(C6H13N3O3)]\\@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 19 minutes 1.2 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 00:08:18 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-18708.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23614. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-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 ------------------------------------------------- ----------------- L_citrulline_3621 ----------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,3.1044168033,-1.7603208763,0.0513781516 O,0,3.7371278465,-2.1341485479,1.0076307902 O,0,3.7424895044,-1.2400072292,-1.0309342002 C,0,1.5643807554,-1.7921131838,-0.0097388239 N,0,0.9844477364,-2.674418383,0.9946547826 C,0,1.0183047018,-0.3537104402,0.1595269271 C,0,-0.4968902178,-0.2678692559,-0.0464994202 C,0,-1.0472162815,1.1341606884,0.2305594672 N,0,-2.4909371989,1.1682009868,0.0457467021 C,0,-3.2471916195,2.2477794736,-0.3504169143 O,0,-4.4057900778,2.1363927319,-0.7303133548 N,0,-2.5810297821,3.4739644563,-0.3245521109 H,0,3.098177808,-1.0119807991,-1.7219419223 H,0,1.2631961783,-2.1626389309,-1.0007998583 H,0,1.1851111433,-3.6431857423,0.7502961487 H,0,1.4847852933,-2.5170624432,1.8709072653 H,0,1.5323574512,0.3225559325,-0.537738164 H,0,1.2806737671,-0.0095881626,1.1697059389 H,0,-0.7492567095,-0.5513476997,-1.0778534443 H,0,-0.9791931731,-0.9968451867,0.6143395082 H,0,-0.77299776,1.4314483143,1.2564869451 H,0,-0.5834808643,1.8597673585,-0.4504433421 H,0,-2.984054989,0.2901677481,-0.0383779351 H,0,-3.2267395317,4.2452594917,-0.4366551376 H,0,-1.9013869355,3.6237666245,0.4112061739 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.206022 0.000000 3 O 1.359876 2.226042 0.000000 4 C 1.541576 2.423398 2.468161 0.000000 5 N 2.493915 2.805229 3.710437 1.457255 0.000000 6 C 2.518355 3.358756 3.102242 1.547854 2.466631 7 C 3.899539 4.745640 4.459429 2.563886 3.011618 8 C 5.064206 5.845993 5.492661 3.929537 4.383694 9 N 6.315399 7.114740 6.768627 5.021169 5.267300 10 C 7.521252 8.356214 7.841135 6.291901 6.629029 11 O 8.496977 9.357622 8.825243 7.182989 7.427926 12 N 7.737142 8.552471 7.918800 6.709330 7.228800 13 H 1.924764 3.019617 0.971918 2.427505 3.822493 14 H 2.158479 3.186682 2.645572 1.100092 2.078812 15 H 2.778021 2.975937 3.935509 2.036656 1.019062 16 H 2.550794 2.442318 3.892144 2.017106 1.021233 17 H 2.675220 3.644801 2.751278 2.179824 3.410321 18 H 2.764373 3.251798 3.523817 2.156148 2.686952 19 H 4.193755 5.194434 4.544473 2.834305 3.436343 20 H 4.192337 4.867424 5.006030 2.737096 2.610513 21 H 5.164690 5.754706 5.723513 4.178279 4.473848 22 H 5.192057 6.061766 5.353465 4.259549 5.010544 23 H 6.425111 7.221201 6.969434 5.002498 5.060133 24 H 8.740064 9.553966 8.888840 7.719259 8.225855 25 H 7.360431 8.080975 7.588768 6.443640 6.952380 6 7 8 9 10 6 C 0.000000 7 C 1.531545 0.000000 8 C 2.546602 1.531440 0.000000 9 N 3.826740 2.459071 1.455900 0.000000 10 C 5.022176 3.739654 2.533293 1.376356 0.000000 11 O 6.034338 4.639782 3.634249 2.281737 1.224369 12 N 5.276423 4.292117 2.852265 2.337046 1.395697 13 H 2.880819 4.035508 5.059889 6.254288 7.264353 14 H 2.162996 2.756582 4.209886 5.126721 6.341797 15 H 3.346264 3.854448 5.298722 6.095832 7.453881 16 H 2.797592 3.558420 4.736370 5.720030 7.073161 17 H 1.098984 2.169738 2.811260 4.152405 5.156129 18 H 1.098963 2.169239 2.758483 4.107983 5.282807 19 H 2.166667 1.098972 2.154452 2.693098 3.821512 20 H 2.147202 1.095778 2.166356 2.701128 4.074575 21 H 2.756606 2.159094 1.102771 2.118138 3.061074 22 H 2.799512 2.167373 1.097871 2.088746 2.693680 23 H 4.058649 2.549012 2.129788 1.010537 1.999713 24 H 6.286999 5.288916 3.856739 3.200376 1.999445 25 H 4.940472 4.162564 2.638253 2.551653 2.069928 11 12 13 14 15 11 O 0.000000 12 N 2.298584 0.000000 13 H 8.197873 7.370875 0.000000 14 H 7.119848 6.856142 2.282809 0.000000 15 H 8.176424 8.123604 4.085955 2.294440 0.000000 16 H 7.944802 7.565930 4.216263 2.901968 1.616703 17 H 6.211979 5.186210 2.373841 2.542256 4.184103 18 H 6.367981 5.411164 3.559458 3.057291 3.658971 19 H 4.551370 4.486200 3.928077 2.579179 4.079629 20 H 4.833926 4.841026 4.699297 2.999343 3.421376 21 H 4.200179 3.152862 5.461445 4.707323 5.462813 22 H 3.842512 2.571319 4.839241 4.460141 5.903574 23 H 2.430772 3.221938 6.443876 4.998166 5.785778 24 H 2.433868 1.012129 8.324369 7.844676 9.115967 25 H 3.128479 1.012766 7.143957 6.744690 7.902534 16 17 18 19 20 16 H 0.000000 17 H 3.723878 0.000000 18 H 2.611661 1.757564 0.000000 19 H 4.189292 2.502238 3.076629 0.000000 20 H 3.156139 3.062024 2.527866 1.764895 0.000000 21 H 4.589753 3.124668 2.510315 3.062873 2.520214 22 H 5.368709 2.616756 3.097490 2.496918 3.074181 23 H 5.612169 4.544050 4.442660 2.604416 2.470205 24 H 8.558756 6.168211 6.403194 5.436589 5.799631 25 H 7.162868 4.856860 4.888977 4.579987 4.716117 21 22 23 24 25 21 H 0.000000 22 H 1.770024 0.000000 23 H 2.804990 2.897619 0.000000 24 H 4.099404 3.560559 3.982496 0.000000 25 H 2.606534 2.364532 3.533720 1.691651 0.000000 Framework group C1[X(C6H13N3O3)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.546643 -0.396287 -0.055225 2 8 0 -4.344404 -0.117532 0.805219 3 8 0 -3.692433 -1.537398 -0.780398 4 6 0 -2.304496 0.461445 -0.367991 5 7 0 -2.408558 1.811207 0.171364 6 6 0 -1.044887 -0.244108 0.190070 7 6 0 0.254709 0.458804 -0.213162 8 6 0 1.489342 -0.177590 0.431811 9 7 0 2.699406 0.531974 0.042053 10 6 0 3.963995 0.002412 -0.079329 11 8 0 4.871652 0.589893 -0.653877 12 7 0 4.123022 -1.272085 0.466874 13 1 0 -2.987529 -1.603396 -1.446266 14 1 0 -2.202182 0.540023 -1.460493 15 1 0 -3.111462 2.331343 -0.351964 16 1 0 -2.787687 1.738393 1.116814 17 1 0 -1.026938 -1.290622 -0.144968 18 1 0 -1.132044 -0.274386 1.285153 19 1 0 0.370019 0.430541 -1.305702 20 1 0 0.183145 1.513514 0.075277 21 1 0 1.364520 -0.173767 1.527488 22 1 0 1.575529 -1.226888 0.120578 23 1 0 2.603260 1.429396 -0.412450 24 1 0 5.100496 -1.528847 0.521830 25 1 0 3.603149 -1.490740 1.308074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5683064 0.2662362 0.2530319 173 basis functions, 258 primitive gaussians, 173 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 698.7733609755 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) 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) SCF Done: E(RPBE+HF-PBE) = -622.341245984 A.U. after 12 cycles Convg = 0.5192D-08 -V/T = 2.0082 S**2 = 0.0000 NROrb= 173 NOA= 47 NOB= 47 NVA= 126 NVB= 126 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 49.6410 Anisotropy = 83.6444 XX= 74.2507 YX= -48.3441 ZX= -8.3272 XY= -52.7528 YY= -1.6049 ZY= -37.5726 XZ= -10.3555 YZ= -44.0401 ZZ= 76.2772 Eigenvalues: -41.0582 84.5773 105.4040 2 O Isotropic = -67.2158 Anisotropy = 636.9706 XX= -63.6370 YX= -105.3497 ZX= 262.3077 XY= -79.5024 YY= -113.9943 ZY= -281.2891 XZ= 236.2676 YZ= -258.8965 ZZ= -24.0161 Eigenvalues: -381.6511 -177.4275 357.4313 3 O Isotropic = 160.9544 Anisotropy = 135.4406 XX= 96.7048 YX= 0.3229 ZX= 104.2954 XY= 47.2768 YY= 240.8407 ZY= -26.1281 XZ= 130.1161 YZ= 11.4665 ZZ= 145.3178 Eigenvalues: -0.8964 232.5115 251.2481 4 C Isotropic = 154.0532 Anisotropy = 26.7833 XX= 160.2525 YX= 13.7467 ZX= 1.2780 XY= 2.7194 YY= 165.0920 ZY= 8.1628 XZ= -2.3150 YZ= 4.4228 ZZ= 136.8149 Eigenvalues: 135.2635 154.9873 171.9087 5 N Isotropic = 246.5908 Anisotropy = 23.8427 XX= 226.2823 YX= -13.0788 ZX= -3.6238 XY= -14.8550 YY= 255.8430 ZY= -2.4889 XZ= 4.5602 YZ= -2.0748 ZZ= 257.6473 Eigenvalues: 220.7226 256.5640 262.4860 6 C Isotropic = 175.3361 Anisotropy = 27.2560 XX= 191.6163 YX= -7.4181 ZX= 5.5939 XY= 0.4988 YY= 174.7860 ZY= -4.3432 XZ= 5.5877 YZ= -4.5300 ZZ= 159.6060 Eigenvalues: 157.7848 174.7167 193.5067 7 C Isotropic = 179.0720 Anisotropy = 31.8762 XX= 200.1617 YX= 3.6313 ZX= 0.4734 XY= 0.5304 YY= 165.0999 ZY= -12.8794 XZ= 2.9436 YZ= -12.7298 ZZ= 171.9545 Eigenvalues: 155.1111 181.7821 200.3228 8 C Isotropic = 166.6389 Anisotropy = 41.1752 XX= 190.4202 YX= 14.2335 ZX= -2.8637 XY= 8.8688 YY= 154.1394 ZY= -5.5306 XZ= -1.2446 YZ= -4.7376 ZZ= 155.3571 Eigenvalues: 148.0756 157.7521 194.0890 9 N Isotropic = 195.1260 Anisotropy = 120.8261 XX= 243.8524 YX= -62.7465 ZX= 18.1927 XY= -43.7003 YY= 180.7076 ZY= 0.9824 XZ= 21.8700 YZ= 16.6560 ZZ= 160.8180 Eigenvalues: 136.8216 172.8796 275.6767 10 C Isotropic = 70.4532 Anisotropy = 79.3902 XX= 61.9962 YX= 49.7179 ZX= -7.1396 XY= 54.2089 YY= 41.0847 ZY= 28.3878 XZ= -3.7884 YZ= 28.1854 ZZ= 108.2786 Eigenvalues: -7.1145 95.0940 123.3799 11 O Isotropic = 40.6198 Anisotropy = 412.6258 XX= -81.3904 YX= 25.2659 ZX= 99.3691 XY= 23.1693 YY= -1.3071 ZY= 164.5657 XZ= 91.8366 YZ= 157.2874 ZZ= 204.5569 Eigenvalues: -122.0273 -71.8170 315.7036 12 N Isotropic = 206.8340 Anisotropy = 83.1667 XX= 175.8676 YX= -13.9817 ZX= 25.1648 XY= -29.9837 YY= 245.2871 ZY= -19.7753 XZ= 24.3523 YZ= -18.0851 ZZ= 199.3472 Eigenvalues: 159.2166 199.0069 262.2784 13 H Isotropic = 26.7582 Anisotropy = 6.1838 XX= 26.4868 YX= -0.6483 ZX= -1.3954 XY= 2.2399 YY= 26.5883 ZY= 2.7313 XZ= -0.5740 YZ= 5.2032 ZZ= 27.1994 Eigenvalues: 22.5188 26.8750 30.8807 14 H Isotropic = 29.4160 Anisotropy = 6.0825 XX= 27.4016 YX= -0.3480 ZX= 1.5390 XY= 0.1828 YY= 27.6720 ZY= 0.6237 XZ= 0.8780 YZ= 0.5493 ZZ= 33.1743 Eigenvalues: 27.0868 27.6901 33.4710 15 H Isotropic = 31.5821 Anisotropy = 17.3973 XX= 30.2426 YX= -7.9780 ZX= 4.2307 XY= -7.2648 YY= 35.1511 ZY= -3.8413 XZ= 3.9630 YZ= -4.6513 ZZ= 29.3526 Eigenvalues: 24.4548 27.1112 43.1803 16 H Isotropic = 31.1344 Anisotropy = 14.3070 XX= 27.4810 YX= -0.3084 ZX= -4.8509 XY= -1.6649 YY= 27.9607 ZY= 2.8577 XZ= -5.3983 YZ= 2.4093 ZZ= 37.9614 Eigenvalues: 25.3885 27.3422 40.6724 17 H Isotropic = 30.7680 Anisotropy = 7.0193 XX= 32.4012 YX= 0.4878 ZX= 0.7421 XY= 0.1119 YY= 35.0201 ZY= 2.4171 XZ= 1.4990 YZ= 1.3821 ZZ= 24.8827 Eigenvalues: 24.4005 32.4560 35.4475 18 H Isotropic = 30.5754 Anisotropy = 6.0328 XX= 31.9140 YX= -0.3095 ZX= -0.3894 XY= -0.8203 YY= 25.9782 ZY= -3.1408 XZ= -0.2526 YZ= -1.9588 ZZ= 33.8340 Eigenvalues: 25.1638 31.9651 34.5972 19 H Isotropic = 30.5898 Anisotropy = 6.9699 XX= 31.8560 YX= -0.1355 ZX= -0.9156 XY= 0.1871 YY= 24.9822 ZY= -1.6504 XZ= -0.6636 YZ= -0.5643 ZZ= 34.9310 Eigenvalues: 24.8599 31.6730 35.2364 20 H Isotropic = 29.2050 Anisotropy = 6.8871 XX= 32.3307 YX= -0.8274 ZX= -0.0727 XY= -1.1177 YY= 32.9040 ZY= 2.2169 XZ= 0.3813 YZ= 1.3444 ZZ= 22.3803 Eigenvalues: 22.0777 31.7409 33.7964 21 H Isotropic = 29.2293 Anisotropy = 7.5247 XX= 30.7067 YX= 0.8217 ZX= -1.0047 XY= 0.5391 YY= 23.0525 ZY= -1.7371 XZ= -0.3044 YZ= -0.9563 ZZ= 33.9287 Eigenvalues: 22.8428 30.5993 34.2458 22 H Isotropic = 29.0786 Anisotropy = 5.0937 XX= 32.0516 YX= 0.2227 ZX= 0.4162 XY= -1.3091 YY= 31.7213 ZY= 1.0320 XZ= 0.1277 YZ= 1.0626 ZZ= 23.4629 Eigenvalues: 23.3191 31.4423 32.4744 23 H Isotropic = 29.5571 Anisotropy = 11.7276 XX= 29.8939 YX= -2.8814 ZX= 1.1376 XY= -0.5397 YY= 34.8986 ZY= -5.2915 XZ= -0.4704 YZ= -5.1617 ZZ= 23.8788 Eigenvalues: 21.7810 29.5148 37.3755 24 H Isotropic = 29.5753 Anisotropy = 15.2488 XX= 36.0497 YX= -5.5446 ZX= 0.4737 XY= -7.5148 YY= 27.3114 ZY= -0.4026 XZ= 2.2469 YZ= -1.7703 ZZ= 25.3646 Eigenvalues: 23.7533 25.2314 39.7411 25 H Isotropic = 29.2067 Anisotropy = 10.3320 XX= 28.9069 YX= -0.2677 ZX= -1.7447 XY= -1.3836 YY= 27.2910 ZY= -5.7583 XZ= -3.4831 YZ= -6.2288 ZZ= 31.4223 Eigenvalues: 22.2717 29.2538 36.0947 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17197 -19.11774 -19.05754 -14.33312 -14.32425 Alpha occ. eigenvalues -- -14.31350 -10.31522 -10.28812 -10.24027 -10.22439 Alpha occ. eigenvalues -- -10.20466 -10.19181 -1.14974 -1.07124 -1.07103 Alpha occ. eigenvalues -- -0.95332 -0.94020 -0.90783 -0.83142 -0.76400 Alpha occ. eigenvalues -- -0.69307 -0.63921 -0.62953 -0.61438 -0.56311 Alpha occ. eigenvalues -- -0.55297 -0.53707 -0.51460 -0.49780 -0.47620 Alpha occ. eigenvalues -- -0.46831 -0.46448 -0.44934 -0.42969 -0.41241 Alpha occ. eigenvalues -- -0.40805 -0.40017 -0.39566 -0.38708 -0.36942 Alpha occ. eigenvalues -- -0.35955 -0.32694 -0.29384 -0.27043 -0.25700 Alpha occ. eigenvalues -- -0.24985 -0.24047 Alpha virt. eigenvalues -- 0.01069 0.07041 0.08174 0.11166 0.11516 Alpha virt. eigenvalues -- 0.12550 0.13935 0.14679 0.16084 0.17487 Alpha virt. eigenvalues -- 0.18402 0.19062 0.20155 0.21170 0.21812 Alpha virt. eigenvalues -- 0.22150 0.22893 0.24580 0.26449 0.27637 Alpha virt. eigenvalues -- 0.29884 0.33787 0.38812 0.42792 0.44824 Alpha virt. eigenvalues -- 0.46383 0.66201 0.67711 0.68120 0.70499 Alpha virt. eigenvalues -- 0.72863 0.73912 0.74304 0.75822 0.77157 Alpha virt. eigenvalues -- 0.78580 0.80569 0.80897 0.83474 0.87329 Alpha virt. eigenvalues -- 0.88972 0.90132 0.92987 0.94287 0.95717 Alpha virt. eigenvalues -- 0.99049 1.01360 1.02387 1.04650 1.07083 Alpha virt. eigenvalues -- 1.08246 1.09073 1.10780 1.12453 1.13135 Alpha virt. eigenvalues -- 1.14977 1.15867 1.21587 1.23660 1.26268 Alpha virt. eigenvalues -- 1.29040 1.29509 1.32114 1.35671 1.38376 Alpha virt. eigenvalues -- 1.43370 1.45850 1.48151 1.55333 1.58746 Alpha virt. eigenvalues -- 1.60133 1.61118 1.62206 1.66690 1.69379 Alpha virt. eigenvalues -- 1.71622 1.74921 1.79944 1.93421 1.96587 Alpha virt. eigenvalues -- 1.98363 1.98976 1.99658 2.02822 2.04138 Alpha virt. eigenvalues -- 2.06000 2.07390 2.10198 2.11188 2.16775 Alpha virt. eigenvalues -- 2.19215 2.20297 2.20789 2.22931 2.24965 Alpha virt. eigenvalues -- 2.26660 2.31188 2.33835 2.36043 2.40337 Alpha virt. eigenvalues -- 2.46162 2.46669 2.48994 2.52253 2.54942 Alpha virt. eigenvalues -- 2.58510 2.58876 2.60718 2.61130 2.65388 Alpha virt. eigenvalues -- 2.66639 2.69614 2.70463 2.72964 2.77493 Alpha virt. eigenvalues -- 2.80427 2.82753 2.86349 2.88051 2.92838 Alpha virt. eigenvalues -- 2.93800 2.96276 3.01356 3.18450 3.41187 Alpha virt. eigenvalues -- 3.45876 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.684189 2 O -0.480540 3 O -0.462162 4 C -0.211046 5 N -0.473571 6 C -0.257064 7 C -0.323098 8 C -0.079452 9 N -0.674036 10 C 0.824600 11 O -0.538949 12 N -0.584366 13 H 0.279042 14 H 0.180460 15 H 0.201868 16 H 0.205567 17 H 0.142539 18 H 0.175228 19 H 0.160928 20 H 0.195844 21 H 0.152033 22 H 0.166739 23 H 0.258131 24 H 0.238760 25 H 0.218357 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.684189 2 O -0.480540 3 O -0.183120 4 C -0.030586 5 N -0.066136 6 C 0.060702 7 C 0.033674 8 C 0.239320 9 N -0.415905 10 C 0.824600 11 O -0.538949 12 N -0.127249 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4048.5704 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9800 Y= -1.1825 Z= -0.0752 Tot= 1.5377 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H13N3O3\MILO\21-Dec-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_citrulline_3621\\0 ,1\C,0,3.1044168033,-1.7603208763,0.0513781516\O,0,3.7371278465,-2.134 1485479,1.0076307902\O,0,3.7424895044,-1.2400072292,-1.0309342002\C,0, 1.5643807554,-1.7921131838,-0.0097388239\N,0,0.9844477364,-2.674418383 ,0.9946547826\C,0,1.0183047018,-0.3537104402,0.1595269271\C,0,-0.49689 02178,-0.2678692559,-0.0464994202\C,0,-1.0472162815,1.1341606884,0.230 5594672\N,0,-2.4909371989,1.1682009868,0.0457467021\C,0,-3.2471916195, 2.2477794736,-0.3504169143\O,0,-4.4057900778,2.1363927319,-0.730313354 8\N,0,-2.5810297821,3.4739644563,-0.3245521109\H,0,3.098177808,-1.0119 807991,-1.7219419223\H,0,1.2631961783,-2.1626389309,-1.0007998583\H,0, 1.1851111433,-3.6431857423,0.7502961487\H,0,1.4847852933,-2.5170624432 ,1.8709072653\H,0,1.5323574512,0.3225559325,-0.537738164\H,0,1.2806737 671,-0.0095881626,1.1697059389\H,0,-0.7492567095,-0.5513476997,-1.0778 534443\H,0,-0.9791931731,-0.9968451867,0.6143395082\H,0,-0.77299776,1. 4314483143,1.2564869451\H,0,-0.5834808643,1.8597673585,-0.4504433421\H ,0,-2.984054989,0.2901677481,-0.0383779351\H,0,-3.2267395317,4.2452594 917,-0.4366551376\H,0,-1.9013869355,3.6237666245,0.4112061739\\Version =IA64L-G03RevC.02\State=1-A\HF=-622.341246\RMSD=5.192e-09\Dipole=0.568 5277,0.1151563,-0.1717434\PG=C01 [X(C6H13N3O3)]\\@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 1 minutes 30.9 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 00:09:51 2006.