Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-6336.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 6337. 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 b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------ L_glutamine_148793 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.8784 -1.8043 -0.2325 C 1.4096 -0.409 -0.1846 C 1.987 0.2232 0.991 O 3.1945 0.3967 1.0682 C -0.1428 -0.4094 -0.2913 C -0.8322 0.9836 -0.3766 C -2.2843 1.002 -0.3589 O -2.8714 2.074 -0.3847 N -3.0173 -0.0494 -0.3056 O 1.3143 0.6104 1.9418 H 2.8979 -1.7936 -0.306 H 1.5249 -2.2204 -1.0973 H 1.8009 0.0935 -1.0739 H -0.4252 -0.9683 -1.1895 H -0.543 -0.9584 0.5664 H -0.4931 1.4821 -1.2888 H -0.5058 1.6011 0.4623 H -3.9491 0.0229 -0.279 H -2.6222 -0.897 -0.2909 H 1.6791 1.0202 2.63 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4727 estimate D2E/DX2 ! ! R2 R(1,11) 1.0222 estimate D2E/DX2 ! ! R3 R(1,12) 1.0227 estimate D2E/DX2 ! ! R4 R(2,3) 1.4543 estimate D2E/DX2 ! ! R5 R(2,5) 1.5561 estimate D2E/DX2 ! ! R6 R(2,13) 1.0938 estimate D2E/DX2 ! ! R7 R(3,4) 1.2223 estimate D2E/DX2 ! ! R8 R(3,10) 1.2274 estimate D2E/DX2 ! ! R9 R(5,6) 1.5566 estimate D2E/DX2 ! ! R10 R(5,14) 1.0949 estimate D2E/DX2 ! ! R11 R(5,15) 1.0942 estimate D2E/DX2 ! ! R12 R(6,7) 1.4523 estimate D2E/DX2 ! ! R13 R(6,16) 1.0934 estimate D2E/DX2 ! ! R14 R(6,17) 1.0916 estimate D2E/DX2 ! ! R15 R(7,8) 1.2225 estimate D2E/DX2 ! ! R16 R(7,9) 1.2828 estimate D2E/DX2 ! ! R17 R(9,18) 0.935 estimate D2E/DX2 ! ! R18 R(9,19) 0.9353 estimate D2E/DX2 ! ! R19 R(10,20) 0.8801 estimate D2E/DX2 ! ! A1 A(2,1,11) 108.0532 estimate D2E/DX2 ! ! A2 A(2,1,12) 107.6342 estimate D2E/DX2 ! ! A3 A(11,1,12) 106.7495 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.1651 estimate D2E/DX2 ! ! A5 A(1,2,5) 108.3667 estimate D2E/DX2 ! ! A6 A(1,2,13) 107.153 estimate D2E/DX2 ! ! A7 A(3,2,5) 116.8479 estimate D2E/DX2 ! ! A8 A(3,2,13) 108.3889 estimate D2E/DX2 ! ! A9 A(5,2,13) 107.5333 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.3282 estimate D2E/DX2 ! ! A11 A(2,3,10) 123.074 estimate D2E/DX2 ! ! A12 A(4,3,10) 116.5974 estimate D2E/DX2 ! ! A13 A(2,5,6) 116.4473 estimate D2E/DX2 ! ! A14 A(2,5,14) 108.2817 estimate D2E/DX2 ! ! A15 A(2,5,15) 108.136 estimate D2E/DX2 ! ! A16 A(6,5,14) 107.3143 estimate D2E/DX2 ! ! A17 A(6,5,15) 109.2677 estimate D2E/DX2 ! ! A18 A(14,5,15) 107.0129 estimate D2E/DX2 ! ! A19 A(5,6,7) 116.9678 estimate D2E/DX2 ! ! A20 A(5,6,16) 108.4425 estimate D2E/DX2 ! ! A21 A(5,6,17) 109.3712 estimate D2E/DX2 ! ! A22 A(7,6,16) 108.3286 estimate D2E/DX2 ! ! A23 A(7,6,17) 106.4053 estimate D2E/DX2 ! ! A24 A(16,6,17) 106.8878 estimate D2E/DX2 ! ! A25 A(6,7,8) 119.4076 estimate D2E/DX2 ! ! A26 A(6,7,9) 124.1555 estimate D2E/DX2 ! ! A27 A(8,7,9) 116.4342 estimate D2E/DX2 ! ! A28 A(7,9,18) 120.482 estimate D2E/DX2 ! ! A29 A(7,9,19) 120.1355 estimate D2E/DX2 ! ! A30 A(18,9,19) 119.3824 estimate D2E/DX2 ! ! A31 A(3,10,20) 121.698 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -60.9245 estimate D2E/DX2 ! ! D2 D(11,1,2,5) 171.5033 estimate D2E/DX2 ! ! D3 D(11,1,2,13) 55.7383 estimate D2E/DX2 ! ! D4 D(12,1,2,3) -175.8643 estimate D2E/DX2 ! ! D5 D(12,1,2,5) 56.5635 estimate D2E/DX2 ! ! D6 D(12,1,2,13) -59.2016 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 65.8647 estimate D2E/DX2 ! ! D8 D(1,2,3,10) -114.36 estimate D2E/DX2 ! ! D9 D(5,2,3,4) -171.6031 estimate D2E/DX2 ! ! D10 D(5,2,3,10) 8.1723 estimate D2E/DX2 ! ! D11 D(13,2,3,4) -49.9952 estimate D2E/DX2 ! ! D12 D(13,2,3,10) 129.7801 estimate D2E/DX2 ! ! D13 D(1,2,5,6) -175.1663 estimate D2E/DX2 ! ! D14 D(1,2,5,14) -54.2086 estimate D2E/DX2 ! ! D15 D(1,2,5,15) 61.4151 estimate D2E/DX2 ! ! D16 D(3,2,5,6) 62.406 estimate D2E/DX2 ! ! D17 D(3,2,5,14) -176.6364 estimate D2E/DX2 ! ! D18 D(3,2,5,15) -61.0127 estimate D2E/DX2 ! ! D19 D(13,2,5,6) -59.6487 estimate D2E/DX2 ! ! D20 D(13,2,5,14) 61.309 estimate D2E/DX2 ! ! D21 D(13,2,5,15) 176.9327 estimate D2E/DX2 ! ! D22 D(2,3,10,20) -177.4778 estimate D2E/DX2 ! ! D23 D(4,3,10,20) 2.3053 estimate D2E/DX2 ! ! D24 D(2,5,6,7) -174.7831 estimate D2E/DX2 ! ! D25 D(2,5,6,16) 62.4232 estimate D2E/DX2 ! ! D26 D(2,5,6,17) -53.7989 estimate D2E/DX2 ! ! D27 D(14,5,6,7) 63.7468 estimate D2E/DX2 ! ! D28 D(14,5,6,16) -59.047 estimate D2E/DX2 ! ! D29 D(14,5,6,17) -175.2691 estimate D2E/DX2 ! ! D30 D(15,5,6,7) -51.9516 estimate D2E/DX2 ! ! D31 D(15,5,6,16) -174.7453 estimate D2E/DX2 ! ! D32 D(15,5,6,17) 69.0326 estimate D2E/DX2 ! ! D33 D(5,6,7,8) 177.9007 estimate D2E/DX2 ! ! D34 D(5,6,7,9) -1.4774 estimate D2E/DX2 ! ! D35 D(16,6,7,8) -59.2469 estimate D2E/DX2 ! ! D36 D(16,6,7,9) 121.375 estimate D2E/DX2 ! ! D37 D(17,6,7,8) 55.3697 estimate D2E/DX2 ! ! D38 D(17,6,7,9) -124.0083 estimate D2E/DX2 ! ! D39 D(6,7,9,18) 178.7373 estimate D2E/DX2 ! ! D40 D(6,7,9,19) -1.113 estimate D2E/DX2 ! ! D41 D(8,7,9,18) -0.6576 estimate D2E/DX2 ! ! D42 D(8,7,9,19) 179.492 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 102 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472729 0.000000 3 C 2.370549 1.454339 0.000000 4 O 2.875472 2.324764 1.222341 0.000000 5 C 2.456512 1.556063 2.565253 3.692643 0.000000 6 C 3.891080 2.646104 3.224349 4.318126 1.556598 7 C 5.021889 3.958055 4.546731 5.693878 2.565666 8 O 6.133920 4.953008 5.377924 6.459055 3.690699 9 N 5.201240 4.443129 5.176727 6.377522 2.896991 10 O 3.297964 2.360050 1.227383 2.084226 2.854797 11 H 1.022202 2.036392 2.565040 2.602655 3.340970 12 H 1.022732 2.031621 3.247417 3.784992 2.590479 13 H 2.077403 1.093836 2.077322 2.573450 2.154841 14 H 2.630840 2.165440 3.463086 4.479136 1.094935 15 H 2.686441 2.162981 2.824423 4.007119 1.094171 16 H 4.188103 2.900997 3.596278 4.509095 2.166908 17 H 4.214725 2.850919 2.896927 3.938263 2.177566 18 H 6.107420 5.376906 6.073739 7.279127 3.830790 19 H 4.591514 4.062617 4.913536 6.111858 2.526891 20 H 4.026342 3.168157 1.848332 2.263716 3.727877 6 7 8 9 10 6 C 0.000000 7 C 1.452324 0.000000 8 O 2.312439 1.222512 0.000000 9 N 2.418014 1.282798 2.129876 0.000000 10 O 3.181465 4.289113 5.007476 4.924317 0.000000 11 H 4.650964 5.888410 6.946175 6.166995 3.652343 12 H 4.042393 5.043719 6.186851 5.096235 4.158595 13 H 2.865610 4.245640 5.121305 4.881163 3.098130 14 H 2.153223 2.833413 3.985873 2.888709 3.914485 15 H 2.178130 2.780553 3.939732 2.776477 2.793282 16 H 1.093435 2.074514 2.612289 3.111874 3.803069 17 H 1.091603 2.048500 2.556777 3.101847 2.546207 18 H 3.263056 1.933024 2.319401 0.934979 5.742864 19 H 2.597711 1.930026 2.982908 0.935278 4.770035 20 H 3.917603 4.964111 5.559313 5.640741 0.880133 11 12 13 14 15 11 H 0.000000 12 H 1.641171 0.000000 13 H 2.313920 2.330420 0.000000 14 H 3.536197 2.319298 2.469069 0.000000 15 H 3.646702 2.938835 3.048105 1.759875 0.000000 16 H 4.816117 4.221078 2.690135 2.453351 3.065990 17 H 4.868208 4.599995 3.154938 3.055611 2.561886 18 H 7.083912 5.972159 5.805114 3.772182 3.644059 19 H 5.592461 4.427201 4.599782 2.374737 2.249846 20 H 4.245355 4.941460 3.820011 4.792785 3.620916 16 17 18 19 20 16 H 0.000000 17 H 1.755185 0.000000 18 H 3.884958 3.859606 0.000000 19 H 3.344994 3.359608 1.614627 0.000000 20 H 4.504309 3.132117 6.413542 5.541525 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.104863 1.763478 0.130684 2 6 0 -1.342477 0.615415 -0.388592 3 6 0 -1.992744 -0.603528 0.065758 4 8 0 -3.113298 -0.889671 -0.329967 5 6 0 0.152103 0.802213 0.002135 6 6 0 1.151599 -0.252616 -0.555845 7 6 0 2.528891 -0.158033 -0.104880 8 8 0 3.343169 -0.987012 -0.484724 9 7 0 2.965173 0.747444 0.692202 10 8 0 -1.467305 -1.392296 0.845648 11 1 0 -3.053219 1.710972 -0.247152 12 1 0 -1.682547 2.613575 -0.250058 13 1 0 -1.405026 0.653687 -1.479967 14 1 0 0.480569 1.783553 -0.355585 15 1 0 0.218916 0.820699 1.094108 16 1 0 1.142500 -0.194141 -1.647678 17 1 0 0.807886 -1.253747 -0.289023 18 1 0 3.859936 0.749458 0.963463 19 1 0 2.388083 1.411715 1.009150 20 1 0 -1.864033 -2.141098 1.083424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6568328 0.6352391 0.5569187 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 550.8561211901 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.676284013 A.U. after 15 cycles Convg = 0.3641D-08 -V/T = 2.0065 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20863 -19.11652 -19.08071 -14.34637 -14.32887 Alpha occ. eigenvalues -- -10.31705 -10.27030 -10.23873 -10.20761 -10.19639 Alpha occ. eigenvalues -- -1.17345 -1.03507 -1.00947 -0.92456 -0.90522 Alpha occ. eigenvalues -- -0.80058 -0.75103 -0.69243 -0.64167 -0.61104 Alpha occ. eigenvalues -- -0.57574 -0.52904 -0.50505 -0.49416 -0.47677 Alpha occ. eigenvalues -- -0.46349 -0.45522 -0.44040 -0.41308 -0.39796 Alpha occ. eigenvalues -- -0.38657 -0.36406 -0.36143 -0.35453 -0.31025 Alpha occ. eigenvalues -- -0.26474 -0.25641 -0.25093 -0.22966 Alpha virt. eigenvalues -- 0.00453 0.04234 0.06771 0.08586 0.09010 Alpha virt. eigenvalues -- 0.12088 0.12722 0.14359 0.15198 0.15981 Alpha virt. eigenvalues -- 0.18769 0.19836 0.21085 0.21725 0.22828 Alpha virt. eigenvalues -- 0.28020 0.32162 0.32449 0.36653 0.39961 Alpha virt. eigenvalues -- 0.42361 0.52577 0.53350 0.54627 0.55196 Alpha virt. eigenvalues -- 0.57482 0.60274 0.61922 0.62926 0.64913 Alpha virt. eigenvalues -- 0.66537 0.68764 0.69004 0.71073 0.71672 Alpha virt. eigenvalues -- 0.72984 0.73731 0.74840 0.78858 0.81543 Alpha virt. eigenvalues -- 0.82167 0.84197 0.85877 0.88075 0.88474 Alpha virt. eigenvalues -- 0.89762 0.90892 0.92733 0.92950 0.94600 Alpha virt. eigenvalues -- 0.95095 0.98684 0.98985 1.02493 1.03007 Alpha virt. eigenvalues -- 1.05202 1.07060 1.08813 1.09821 1.11150 Alpha virt. eigenvalues -- 1.13334 1.16985 1.24472 1.30230 1.33462 Alpha virt. eigenvalues -- 1.35751 1.38316 1.40920 1.42454 1.47189 Alpha virt. eigenvalues -- 1.48580 1.59685 1.62190 1.62903 1.66712 Alpha virt. eigenvalues -- 1.69157 1.71622 1.73964 1.78272 1.79531 Alpha virt. eigenvalues -- 1.83469 1.84273 1.85219 1.88338 1.89751 Alpha virt. eigenvalues -- 1.90725 1.92399 1.93227 1.94518 1.99027 Alpha virt. eigenvalues -- 2.00389 2.03621 2.07817 2.10881 2.14362 Alpha virt. eigenvalues -- 2.15922 2.20451 2.23437 2.25478 2.29988 Alpha virt. eigenvalues -- 2.32183 2.34340 2.41412 2.43180 2.51325 Alpha virt. eigenvalues -- 2.52692 2.56036 2.56879 2.59512 2.65764 Alpha virt. eigenvalues -- 2.66636 2.67188 2.71038 2.78653 2.86223 Alpha virt. eigenvalues -- 2.94774 2.96202 3.03489 3.07981 3.19847 Alpha virt. eigenvalues -- 3.20637 3.77374 3.88256 3.94380 4.06203 Alpha virt. eigenvalues -- 4.15806 4.24680 4.30179 4.38960 4.57798 Alpha virt. eigenvalues -- 4.67290 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.722267 2 C -0.056836 3 C 0.574451 4 O -0.510784 5 C -0.305409 6 C -0.354950 7 C 0.565673 8 O -0.541316 9 N -0.696673 10 O -0.478057 11 H 0.318434 12 H 0.298996 13 H 0.157995 14 H 0.132466 15 H 0.159448 16 H 0.178593 17 H 0.191967 18 H 0.342035 19 H 0.327901 20 H 0.418333 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.104837 2 C 0.101160 3 C 0.574451 4 O -0.510784 5 C -0.013495 6 C 0.015610 7 C 0.565673 8 O -0.541316 9 N -0.026737 10 O -0.059724 11 H 0.000000 12 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1956.4919 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2456 Y= 2.8893 Z= 1.2977 Tot= 3.1769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.137599864 RMS 0.027592310 Step number 1 out of a maximum of 102 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 0.00730 0.01370 0.01397 Eigenvalues --- 0.01987 0.02111 0.03109 0.03242 0.03242 Eigenvalues --- 0.03851 0.03975 0.04276 0.04683 0.04746 Eigenvalues --- 0.05160 0.05390 0.07030 0.08871 0.10270 Eigenvalues --- 0.12601 0.13350 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17552 0.18877 0.22012 Eigenvalues --- 0.22043 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.27098 0.27142 0.34249 0.34335 0.34373 Eigenvalues --- 0.34419 0.34628 0.35416 0.37682 0.37942 Eigenvalues --- 0.43905 0.43989 0.61150 0.61223 0.72206 Eigenvalues --- 0.76919 0.92185 0.94279 0.943531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=8.179D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.955D-01. Angle between NR and scaled steps= 46.79 degrees. Angle between quadratic step and forces= 17.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03774783 RMS(Int)= 0.00083484 Iteration 2 RMS(Cart)= 0.00145223 RMS(Int)= 0.00002742 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00002738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78305 0.00673 0.00000 0.01035 0.01035 2.79341 R2 1.93168 -0.00237 0.00000 -0.00322 -0.00322 1.92847 R3 1.93268 -0.00330 0.00000 -0.00449 -0.00449 1.92819 R4 2.74830 0.03808 0.00000 0.05664 0.05664 2.80495 R5 2.94053 -0.01019 0.00000 -0.01798 -0.01798 2.92256 R6 2.06705 0.00556 0.00000 0.00869 0.00869 2.07574 R7 2.30989 0.02294 0.00000 0.01852 0.01852 2.32841 R8 2.31942 0.13760 0.00000 0.11303 0.11303 2.43245 R9 2.94154 -0.00561 0.00000 -0.00990 -0.00990 2.93165 R10 2.06913 0.00264 0.00000 0.00414 0.00414 2.07326 R11 2.06768 0.00226 0.00000 0.00354 0.00354 2.07122 R12 2.74450 0.04412 0.00000 0.06537 0.06537 2.80987 R13 2.06629 0.00200 0.00000 0.00313 0.00313 2.06942 R14 2.06283 0.00171 0.00000 0.00266 0.00266 2.06549 R15 2.31021 0.03218 0.00000 0.02599 0.02599 2.33620 R16 2.42414 0.10050 0.00000 0.09877 0.09877 2.52290 R17 1.76685 0.08458 0.00000 0.09318 0.09318 1.86003 R18 1.76742 0.08637 0.00000 0.09523 0.09523 1.86265 R19 1.66321 0.11697 0.00000 0.10987 0.10987 1.77308 A1 1.88588 -0.00025 0.00000 -0.00044 -0.00044 1.88545 A2 1.87857 0.00222 0.00000 0.00498 0.00498 1.88355 A3 1.86313 -0.00038 0.00000 -0.00058 -0.00058 1.86255 A4 1.88784 -0.00464 0.00000 -0.01079 -0.01077 1.87707 A5 1.89136 0.00127 0.00000 0.00283 0.00278 1.89414 A6 1.87017 0.00654 0.00000 0.01813 0.01809 1.88826 A7 2.03938 0.00089 0.00000 0.00033 0.00032 2.03971 A8 1.89174 -0.00342 0.00000 -0.00977 -0.00972 1.88202 A9 1.87681 0.00007 0.00000 0.00136 0.00128 1.87809 A10 2.10012 -0.00862 0.00000 -0.01580 -0.01581 2.08432 A11 2.14805 -0.03833 0.00000 -0.07026 -0.07026 2.07779 A12 2.03501 0.04695 0.00000 0.08608 0.08607 2.12108 A13 2.03239 -0.00709 0.00000 -0.01394 -0.01393 2.01846 A14 1.88987 -0.00080 0.00000 -0.00346 -0.00342 1.88645 A15 1.88733 0.00115 0.00000 0.00136 0.00139 1.88872 A16 1.87299 0.00456 0.00000 0.01015 0.01010 1.88308 A17 1.90708 0.00352 0.00000 0.00790 0.00787 1.91495 A18 1.86773 -0.00101 0.00000 -0.00130 -0.00136 1.86637 A19 2.04147 0.00096 0.00000 0.00207 0.00207 2.04355 A20 1.89268 0.00254 0.00000 0.00619 0.00620 1.89888 A21 1.90889 0.00065 0.00000 0.00204 0.00204 1.91092 A22 1.89069 -0.00289 0.00000 -0.00699 -0.00700 1.88369 A23 1.85712 -0.00037 0.00000 -0.00081 -0.00082 1.85631 A24 1.86554 -0.00118 0.00000 -0.00323 -0.00325 1.86230 A25 2.08406 -0.00373 0.00000 -0.00683 -0.00683 2.07722 A26 2.16692 -0.02967 0.00000 -0.05438 -0.05438 2.11254 A27 2.03216 0.03340 0.00000 0.06123 0.06123 2.09339 A28 2.10281 -0.00937 0.00000 -0.02057 -0.02057 2.08224 A29 2.09676 0.01126 0.00000 0.02473 0.02473 2.12149 A30 2.08362 -0.00190 0.00000 -0.00416 -0.00416 2.07945 A31 2.12403 -0.03420 0.00000 -0.07509 -0.07509 2.04894 D1 -1.06333 0.00156 0.00000 0.00392 0.00396 -1.05938 D2 2.99330 0.00272 0.00000 0.00886 0.00889 3.00219 D3 0.97282 -0.00139 0.00000 -0.00354 -0.00361 0.96921 D4 -3.06941 0.00101 0.00000 0.00230 0.00233 -3.06708 D5 0.98722 0.00216 0.00000 0.00723 0.00726 0.99448 D6 -1.03326 -0.00195 0.00000 -0.00517 -0.00523 -1.03850 D7 1.14956 0.00054 0.00000 0.00164 0.00168 1.15124 D8 -1.99596 0.00207 0.00000 0.00645 0.00643 -1.98953 D9 -2.99504 -0.00089 0.00000 -0.00311 -0.00307 -2.99811 D10 0.14263 0.00063 0.00000 0.00170 0.00168 0.14431 D11 -0.87258 -0.00291 0.00000 -0.00888 -0.00887 -0.88145 D12 2.26509 -0.00138 0.00000 -0.00407 -0.00412 2.26097 D13 -3.05723 -0.00400 0.00000 -0.01065 -0.01066 -3.06789 D14 -0.94612 -0.00351 0.00000 -0.00958 -0.00956 -0.95568 D15 1.07190 -0.00451 0.00000 -0.01220 -0.01221 1.05968 D16 1.08919 0.00050 0.00000 0.00117 0.00116 1.09035 D17 -3.08289 0.00100 0.00000 0.00223 0.00226 -3.08063 D18 -1.06487 -0.00000 0.00000 -0.00039 -0.00039 -1.06526 D19 -1.04107 0.00433 0.00000 0.01271 0.01270 -1.02837 D20 1.07004 0.00483 0.00000 0.01378 0.01379 1.08384 D21 3.08806 0.00382 0.00000 0.01116 0.01114 3.09920 D22 -3.09757 -0.00185 0.00000 -0.00570 -0.00579 -3.10336 D23 0.04024 -0.00048 0.00000 -0.00125 -0.00116 0.03907 D24 -3.05054 -0.00135 0.00000 -0.00381 -0.00381 -3.05435 D25 1.08949 -0.00027 0.00000 -0.00105 -0.00106 1.08843 D26 -0.93897 -0.00063 0.00000 -0.00176 -0.00177 -0.94073 D27 1.11259 0.00092 0.00000 0.00218 0.00222 1.11481 D28 -1.03056 0.00200 0.00000 0.00494 0.00497 -1.02559 D29 -3.05902 0.00164 0.00000 0.00423 0.00427 -3.05476 D30 -0.90673 -0.00215 0.00000 -0.00581 -0.00584 -0.91256 D31 -3.04988 -0.00107 0.00000 -0.00305 -0.00308 -3.05297 D32 1.20485 -0.00144 0.00000 -0.00376 -0.00379 1.20106 D33 3.10495 0.00012 0.00000 0.00066 0.00066 3.10561 D34 -0.02579 -0.00032 0.00000 -0.00062 -0.00061 -0.02640 D35 -1.03405 0.00183 0.00000 0.00470 0.00468 -1.02937 D36 2.11839 0.00140 0.00000 0.00342 0.00341 2.12180 D37 0.96638 -0.00109 0.00000 -0.00276 -0.00276 0.96362 D38 -2.16435 -0.00152 0.00000 -0.00404 -0.00403 -2.16839 D39 3.11956 0.00036 0.00000 0.00118 0.00118 3.12074 D40 -0.01943 0.00047 0.00000 0.00153 0.00153 -0.01789 D41 -0.01148 0.00013 0.00000 0.00030 0.00029 -0.01118 D42 3.13273 0.00024 0.00000 0.00064 0.00064 3.13337 Item Value Threshold Converged? Maximum Force 0.137600 0.002500 NO RMS Force 0.027592 0.001667 NO Maximum Displacement 0.147768 0.010000 NO RMS Displacement 0.037614 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.478208 0.000000 3 C 2.389848 1.484314 0.000000 4 O 2.886797 2.349090 1.232140 0.000000 5 C 2.455543 1.546551 2.582597 3.709683 0.000000 6 C 3.879939 2.622143 3.216032 4.314703 1.551360 7 C 5.047324 3.971268 4.572427 5.726353 2.591977 8 O 6.163476 4.967370 5.397472 6.484520 3.723124 9 N 5.183836 4.430231 5.190236 6.398483 2.891656 10 O 3.327235 2.390701 1.287199 2.198590 2.825429 11 H 1.020500 2.039666 2.573893 2.601323 3.336707 12 H 1.020357 2.038225 3.271393 3.795806 2.599205 13 H 2.098898 1.098436 2.099596 2.589012 2.150834 14 H 2.630539 2.156146 3.484336 4.495396 1.097123 15 H 2.680490 2.157053 2.838190 4.025311 1.096044 16 H 4.182994 2.881193 3.592284 4.504174 2.168130 17 H 4.199407 2.827914 2.874500 3.926998 2.175491 18 H 6.135445 5.413278 6.135045 7.349472 3.874611 19 H 4.538819 4.030549 4.915057 6.115752 2.511081 20 H 4.090450 3.238810 1.910150 2.373492 3.758749 6 7 8 9 10 6 C 0.000000 7 C 1.486919 0.000000 8 O 2.350012 1.236265 0.000000 9 N 2.457744 1.335063 2.226736 0.000000 10 O 3.119520 4.234015 4.949401 4.856131 0.000000 11 H 4.633813 5.909439 6.968688 6.149740 3.699136 12 H 4.046219 5.082268 6.232492 5.084977 4.181951 13 H 2.836277 4.253086 5.124588 4.874369 3.136770 14 H 2.157834 2.864795 4.027063 2.876878 3.893264 15 H 2.180696 2.810112 3.979571 2.763562 2.741702 16 H 1.095091 2.100619 2.639599 3.155037 3.767295 17 H 1.093013 2.078722 2.590004 3.150320 2.470616 18 H 3.349768 2.009363 2.443180 0.984288 5.715074 19 H 2.653354 2.032522 3.121408 0.985673 4.701460 20 H 3.913553 4.962551 5.543822 5.634495 0.938273 11 12 13 14 15 11 H 0.000000 12 H 1.637543 0.000000 13 H 2.334711 2.358295 0.000000 14 H 3.534128 2.329119 2.467319 0.000000 15 H 3.637713 2.939358 3.048429 1.762255 0.000000 16 H 4.804676 4.232341 2.658505 2.462843 3.072676 17 H 4.844579 4.599293 3.124237 3.061306 2.565696 18 H 7.112887 6.003851 5.847539 3.806421 3.676894 19 H 5.540647 4.375786 4.580684 2.343106 2.218601 20 H 4.315944 5.005285 3.893246 4.830038 3.632761 16 17 18 19 20 16 H 0.000000 17 H 1.755530 0.000000 18 H 3.974571 3.955310 0.000000 19 H 3.402368 3.421065 1.698629 0.000000 20 H 4.517642 3.108305 6.443132 5.538728 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.116946 1.761361 0.121673 2 6 0 -1.341492 0.616616 -0.401136 3 6 0 -2.004609 -0.625268 0.069169 4 8 0 -3.133747 -0.900716 -0.339911 5 6 0 0.142248 0.808146 -0.009151 6 6 0 1.126308 -0.254373 -0.565386 7 6 0 2.541097 -0.167773 -0.116164 8 8 0 3.347535 -1.019417 -0.506948 9 7 0 2.944161 0.804109 0.705650 10 8 0 -1.383813 -1.389900 0.897922 11 1 0 -3.064352 1.698205 -0.252295 12 1 0 -1.708419 2.616340 -0.256804 13 1 0 -1.400427 0.634792 -1.497839 14 1 0 0.466493 1.791080 -0.372996 15 1 0 0.206889 0.835348 1.084648 16 1 0 1.116433 -0.206025 -1.659365 17 1 0 0.777093 -1.253350 -0.291943 18 1 0 3.882821 0.826859 1.000986 19 1 0 2.323073 1.499086 1.026286 20 1 0 -1.811220 -2.184447 1.155556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5725280 0.6346637 0.5560817 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 544.9295000692 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.725555624 A.U. after 13 cycles Convg = 0.5570D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.048819912 RMS 0.009669881 Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.63D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00730 0.01370 0.01397 Eigenvalues --- 0.02043 0.02143 0.03173 0.03242 0.03242 Eigenvalues --- 0.03831 0.03975 0.04323 0.04694 0.04721 Eigenvalues --- 0.05138 0.05364 0.07022 0.08744 0.10303 Eigenvalues --- 0.12513 0.13365 0.15689 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.17498 0.18790 0.21989 Eigenvalues --- 0.22033 0.24627 0.24999 0.25000 0.27014 Eigenvalues --- 0.27091 0.27365 0.34248 0.34337 0.34370 Eigenvalues --- 0.34418 0.34630 0.35431 0.37225 0.37886 Eigenvalues --- 0.43906 0.43988 0.61134 0.62674 0.70550 Eigenvalues --- 0.74971 0.87257 0.94299 1.006731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.50781 -0.50781 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 0.452 Iteration 1 RMS(Cart)= 0.07157039 RMS(Int)= 0.00196308 Iteration 2 RMS(Cart)= 0.00412543 RMS(Int)= 0.00010572 Iteration 3 RMS(Cart)= 0.00000888 RMS(Int)= 0.00010565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010565 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79341 0.00206 0.00238 -0.00004 0.00233 2.79574 R2 1.92847 -0.00098 -0.00074 -0.00039 -0.00113 1.92733 R3 1.92819 -0.00126 -0.00103 -0.00039 -0.00142 1.92677 R4 2.80495 0.02024 0.01302 0.01538 0.02840 2.83334 R5 2.92256 -0.00578 -0.00413 -0.00653 -0.01066 2.91190 R6 2.07574 0.00282 0.00200 0.00219 0.00419 2.07993 R7 2.32841 -0.01450 0.00425 -0.01543 -0.01117 2.31723 R8 2.43245 0.04882 0.02597 0.00574 0.03172 2.46417 R9 2.93165 -0.00445 -0.00227 -0.00678 -0.00906 2.92259 R10 2.07326 0.00136 0.00095 0.00109 0.00204 2.07530 R11 2.07122 0.00075 0.00081 0.00011 0.00092 2.07214 R12 2.80987 0.02129 0.01502 0.01382 0.02884 2.83871 R13 2.06942 0.00110 0.00072 0.00096 0.00168 2.07110 R14 2.06549 0.00037 0.00061 -0.00032 0.00029 2.06579 R15 2.33620 -0.00695 0.00597 -0.01197 -0.00600 2.33020 R16 2.52290 0.02925 0.02269 -0.00092 0.02177 2.54468 R17 1.86003 0.02428 0.02141 -0.00146 0.01995 1.87998 R18 1.86265 0.02250 0.02188 -0.00405 0.01783 1.88048 R19 1.77308 0.03536 0.02524 0.00023 0.02547 1.79855 A1 1.88545 0.00019 -0.00010 0.00177 0.00167 1.88712 A2 1.88355 0.00113 0.00114 0.00243 0.00357 1.88712 A3 1.86255 -0.00023 -0.00013 0.00097 0.00082 1.86337 A4 1.87707 -0.00473 -0.00247 -0.01896 -0.02134 1.85573 A5 1.89414 0.00120 0.00064 0.00436 0.00470 1.89884 A6 1.88826 0.00533 0.00416 0.03595 0.03981 1.92807 A7 2.03971 0.00176 0.00007 -0.00313 -0.00310 2.03660 A8 1.88202 -0.00310 -0.00223 -0.02350 -0.02546 1.85656 A9 1.87809 0.00001 0.00029 0.00917 0.00898 1.88708 A10 2.08432 0.00581 -0.00363 0.02324 0.01944 2.10376 A11 2.07779 -0.01738 -0.01614 -0.01465 -0.03095 2.04683 A12 2.12108 0.01157 0.01978 -0.00862 0.01100 2.13208 A13 2.01846 -0.00376 -0.00320 -0.00578 -0.00899 2.00947 A14 1.88645 -0.00114 -0.00079 -0.01197 -0.01276 1.87369 A15 1.88872 0.00039 0.00032 0.00024 0.00061 1.88933 A16 1.88308 0.00264 0.00232 0.00342 0.00559 1.88867 A17 1.91495 0.00239 0.00181 0.01092 0.01270 1.92765 A18 1.86637 -0.00036 -0.00031 0.00353 0.00313 1.86950 A19 2.04355 0.00174 0.00048 0.00481 0.00529 2.04884 A20 1.89888 0.00202 0.00142 0.00722 0.00866 1.90754 A21 1.91092 0.00065 0.00047 0.00637 0.00682 1.91774 A22 1.88369 -0.00303 -0.00161 -0.01306 -0.01469 1.86901 A23 1.85631 -0.00102 -0.00019 -0.00328 -0.00352 1.85279 A24 1.86230 -0.00068 -0.00075 -0.00319 -0.00403 1.85827 A25 2.07722 0.00439 -0.00157 0.01518 0.01360 2.09083 A26 2.11254 -0.01392 -0.01250 -0.01259 -0.02509 2.08745 A27 2.09339 0.00953 0.01407 -0.00254 0.01152 2.10491 A28 2.08224 -0.00486 -0.00473 -0.00799 -0.01272 2.06952 A29 2.12149 0.00554 0.00568 0.00829 0.01397 2.13546 A30 2.07945 -0.00068 -0.00096 -0.00030 -0.00126 2.07819 A31 2.04894 -0.02751 -0.01725 -0.07079 -0.08805 1.96089 D1 -1.05938 0.00186 0.00091 0.03734 0.03842 -1.02096 D2 3.00219 0.00203 0.00204 0.05093 0.05315 3.05534 D3 0.96921 -0.00149 -0.00083 0.01841 0.01724 0.98645 D4 -3.06708 0.00145 0.00054 0.03407 0.03477 -3.03231 D5 0.99448 0.00162 0.00167 0.04765 0.04949 1.04398 D6 -1.03850 -0.00190 -0.00120 0.01514 0.01359 -1.02490 D7 1.15124 0.00019 0.00039 -0.00736 -0.00693 1.14431 D8 -1.98953 0.00163 0.00148 0.02449 0.02603 -1.96350 D9 -2.99811 -0.00079 -0.00071 -0.01892 -0.01961 -3.01771 D10 0.14431 0.00066 0.00039 0.01293 0.01335 0.15766 D11 -0.88145 -0.00201 -0.00204 -0.02754 -0.02966 -0.91111 D12 2.26097 -0.00057 -0.00095 0.00431 0.00329 2.26426 D13 -3.06789 -0.00295 -0.00245 0.09201 0.08950 -2.97839 D14 -0.95568 -0.00291 -0.00220 0.08351 0.08132 -0.87436 D15 1.05968 -0.00373 -0.00281 0.08155 0.07871 1.13839 D16 1.09035 0.00111 0.00027 0.11585 0.11610 1.20645 D17 -3.08063 0.00115 0.00052 0.10735 0.10792 -2.97270 D18 -1.06526 0.00033 -0.00009 0.10539 0.10531 -0.95996 D19 -1.02837 0.00397 0.00292 0.14158 0.14447 -0.88390 D20 1.08384 0.00401 0.00317 0.13308 0.13630 1.22013 D21 3.09920 0.00319 0.00256 0.13112 0.13368 -3.05030 D22 -3.10336 -0.00190 -0.00133 -0.02957 -0.03087 -3.13423 D23 0.03907 -0.00042 -0.00027 0.00296 0.00266 0.04173 D24 -3.05435 -0.00137 -0.00088 -0.07253 -0.07341 -3.12777 D25 1.08843 -0.00025 -0.00024 -0.06450 -0.06474 1.02369 D26 -0.94073 -0.00093 -0.00041 -0.06827 -0.06868 -1.00942 D27 1.11481 0.00063 0.00051 -0.05575 -0.05520 1.05961 D28 -1.02559 0.00175 0.00114 -0.04772 -0.04653 -1.07212 D29 -3.05476 0.00106 0.00098 -0.05150 -0.05047 -3.10523 D30 -0.91256 -0.00170 -0.00134 -0.06771 -0.06910 -0.98166 D31 -3.05297 -0.00058 -0.00071 -0.05968 -0.06042 -3.11339 D32 1.20106 -0.00126 -0.00087 -0.06345 -0.06436 1.13669 D33 3.10561 0.00015 0.00015 0.00682 0.00698 3.11259 D34 -0.02640 -0.00021 -0.00014 -0.00042 -0.00055 -0.02695 D35 -1.02937 0.00160 0.00108 0.00919 0.01023 -1.01914 D36 2.12180 0.00125 0.00078 0.00195 0.00269 2.12450 D37 0.96362 -0.00108 -0.00063 -0.00218 -0.00277 0.96085 D38 -2.16839 -0.00144 -0.00093 -0.00942 -0.01031 -2.17870 D39 3.12074 0.00039 0.00027 0.00664 0.00691 3.12765 D40 -0.01789 0.00048 0.00035 0.00781 0.00816 -0.00974 D41 -0.01118 0.00005 0.00007 -0.00077 -0.00070 -0.01188 D42 3.13337 0.00015 0.00015 0.00040 0.00055 3.13392 Item Value Threshold Converged? Maximum Force 0.048820 0.002500 NO RMS Force 0.009670 0.001667 NO Maximum Displacement 0.244979 0.010000 NO RMS Displacement 0.072281 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.479443 0.000000 3 C 2.384070 1.499341 0.000000 4 O 2.886736 2.370639 1.226228 0.000000 5 C 2.456042 1.540910 2.588008 3.717244 0.000000 6 C 3.865805 2.605896 3.265287 4.353493 1.546567 7 C 5.056367 3.976217 4.647637 5.789897 2.604989 8 O 6.170288 4.973639 5.492873 6.568434 3.735886 9 N 5.178046 4.421019 5.236872 6.436357 2.886146 10 O 3.306437 2.395890 1.303982 2.214991 2.804545 11 H 1.019902 2.041492 2.544116 2.578300 3.338189 12 H 1.019603 2.041277 3.271266 3.792224 2.627492 13 H 2.130523 1.100653 2.095198 2.604090 2.154268 14 H 2.583889 2.142422 3.481802 4.501491 1.098201 15 H 2.719893 2.152925 2.796556 3.986999 1.096531 16 H 4.129927 2.843342 3.631438 4.534001 2.170978 17 H 4.230327 2.845189 2.964815 4.003422 2.176381 18 H 6.140794 5.415538 6.199087 7.404513 3.879754 19 H 4.529851 4.019340 4.938335 6.132889 2.504495 20 H 4.042591 3.230080 1.884169 2.324305 3.753722 6 7 8 9 10 6 C 0.000000 7 C 1.502180 0.000000 8 O 2.370213 1.233089 0.000000 9 N 2.463384 1.346585 2.241518 0.000000 10 O 3.204561 4.345208 5.107000 4.912329 0.000000 11 H 4.617721 5.915821 6.972299 6.143326 3.662396 12 H 4.028221 5.083473 6.219657 5.082049 4.173415 13 H 2.765747 4.200943 5.056278 4.833330 3.133308 14 H 2.158613 2.857753 4.023248 2.827984 3.859809 15 H 2.186110 2.860018 4.022657 2.815433 2.628305 16 H 1.095979 2.103602 2.646897 3.155185 3.862085 17 H 1.093169 2.089373 2.610058 3.160090 2.618751 18 H 3.365659 2.021021 2.457367 0.994845 5.793288 19 H 2.662166 2.058564 3.146699 0.995108 4.709247 20 H 4.035742 5.130969 5.777090 5.745441 0.951752 11 12 13 14 15 11 H 0.000000 12 H 1.636960 0.000000 13 H 2.378984 2.392452 0.000000 14 H 3.511975 2.313187 2.515429 0.000000 15 H 3.657129 3.034425 3.050618 1.765556 0.000000 16 H 4.752692 4.163749 2.558854 2.489438 3.082624 17 H 4.868379 4.620229 3.061952 3.066428 2.553448 18 H 7.117397 6.007640 5.812777 3.764936 3.740447 19 H 5.532343 4.384426 4.561915 2.282827 2.274880 20 H 4.233087 4.973065 3.870186 4.809611 3.540879 16 17 18 19 20 16 H 0.000000 17 H 1.753734 0.000000 18 H 3.982116 3.975971 0.000000 19 H 3.409659 3.433349 1.715233 0.000000 20 H 4.646290 3.298964 6.584553 5.587874 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.083779 1.772544 0.070086 2 6 0 -1.310921 0.607405 -0.413540 3 6 0 -2.049207 -0.611216 0.053278 4 8 0 -3.168723 -0.864750 -0.378042 5 6 0 0.150357 0.752495 0.053386 6 6 0 1.139722 -0.266697 -0.558393 7 6 0 2.575236 -0.182652 -0.123904 8 8 0 3.395931 -0.992939 -0.560255 9 7 0 2.953123 0.777179 0.741668 10 8 0 -1.468002 -1.353419 0.954226 11 1 0 -3.026864 1.708821 -0.312968 12 1 0 -1.664115 2.615737 -0.320424 13 1 0 -1.316834 0.571333 -1.513586 14 1 0 0.483529 1.762058 -0.221977 15 1 0 0.168435 0.694123 1.148212 16 1 0 1.127716 -0.172462 -1.650248 17 1 0 0.812338 -1.284722 -0.331537 18 1 0 3.905126 0.811337 1.028443 19 1 0 2.314305 1.448082 1.105041 20 1 0 -1.993807 -2.109518 1.194381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5908829 0.6194784 0.5501308 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.7344238804 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.734713077 A.U. after 13 cycles Convg = 0.6947D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.034674367 RMS 0.006231863 Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00264 0.00722 0.01368 0.01396 Eigenvalues --- 0.02102 0.02147 0.03238 0.03240 0.03244 Eigenvalues --- 0.03794 0.03962 0.04450 0.04685 0.04705 Eigenvalues --- 0.05009 0.05310 0.07037 0.08669 0.10355 Eigenvalues --- 0.12414 0.13395 0.14865 0.16000 0.16000 Eigenvalues --- 0.16019 0.16025 0.17967 0.18575 0.21636 Eigenvalues --- 0.22053 0.23876 0.25000 0.25042 0.26920 Eigenvalues --- 0.27038 0.27374 0.34210 0.34282 0.34354 Eigenvalues --- 0.34416 0.34608 0.35225 0.36167 0.37862 Eigenvalues --- 0.43911 0.43991 0.59896 0.61429 0.66791 Eigenvalues --- 0.74351 0.86067 0.94347 1.021941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.30640 -1.30640 Cosine: 0.969 > 0.500 Length: 1.032 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.879 Iteration 1 RMS(Cart)= 0.13290252 RMS(Int)= 0.00570100 Iteration 2 RMS(Cart)= 0.00878473 RMS(Int)= 0.00046562 Iteration 3 RMS(Cart)= 0.00003199 RMS(Int)= 0.00046501 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046501 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79574 -0.00056 0.00268 -0.00906 -0.00637 2.78937 R2 1.92733 -0.00042 -0.00130 0.00011 -0.00118 1.92615 R3 1.92677 -0.00050 -0.00164 0.00036 -0.00128 1.92549 R4 2.83334 0.01297 0.03262 0.02091 0.05353 2.88687 R5 2.91190 -0.00376 -0.01224 -0.00827 -0.02051 2.89139 R6 2.07993 0.00209 0.00481 0.00479 0.00961 2.08954 R7 2.31723 -0.01130 -0.01284 -0.01160 -0.02443 2.29280 R8 2.46417 0.03467 0.03643 0.03155 0.06798 2.53215 R9 2.92259 -0.00432 -0.01040 -0.01768 -0.02809 2.89450 R10 2.07530 0.00083 0.00234 0.00122 0.00356 2.07886 R11 2.07214 -0.00018 0.00106 -0.00328 -0.00222 2.06992 R12 2.83871 0.01319 0.03313 0.01904 0.05217 2.89088 R13 2.07110 0.00072 0.00193 0.00131 0.00324 2.07434 R14 2.06579 0.00115 0.00034 0.00574 0.00608 2.07187 R15 2.33020 -0.00746 -0.00690 -0.01010 -0.01699 2.31321 R16 2.54468 0.01775 0.02501 0.01420 0.03921 2.58389 R17 1.87998 0.01381 0.02292 0.00990 0.03282 1.91280 R18 1.88048 0.01241 0.02048 0.00761 0.02809 1.90857 R19 1.79855 0.02243 0.02926 0.01914 0.04840 1.84695 A1 1.88712 0.00024 0.00192 0.00300 0.00488 1.89199 A2 1.88712 0.00114 0.00410 0.00828 0.01234 1.89946 A3 1.86337 -0.00036 0.00095 -0.00149 -0.00062 1.86275 A4 1.85573 -0.00183 -0.02452 0.00065 -0.02345 1.83228 A5 1.89884 0.00170 0.00540 0.01379 0.01769 1.91653 A6 1.92807 0.00211 0.04573 0.00572 0.05017 1.97824 A7 2.03660 -0.00120 -0.00356 -0.02700 -0.03060 2.00600 A8 1.85656 -0.00113 -0.02924 -0.00393 -0.03237 1.82420 A9 1.88708 0.00049 0.01032 0.01126 0.01935 1.90643 A10 2.10376 0.00407 0.02234 0.01672 0.03773 2.14149 A11 2.04683 -0.01054 -0.03556 -0.01719 -0.05406 1.99277 A12 2.13208 0.00648 0.01263 0.00425 0.01558 2.14766 A13 2.00947 -0.00455 -0.01033 -0.02774 -0.03810 1.97137 A14 1.87369 0.00003 -0.01466 0.01103 -0.00325 1.87044 A15 1.88933 0.00134 0.00070 0.00272 0.00330 1.89262 A16 1.88867 0.00267 0.00642 0.02597 0.03210 1.92077 A17 1.92765 0.00139 0.01459 -0.01067 0.00353 1.93118 A18 1.86950 -0.00070 0.00360 0.00112 0.00441 1.87391 A19 2.04884 0.00103 0.00608 0.00352 0.00959 2.05843 A20 1.90754 0.00120 0.00995 0.00555 0.01555 1.92309 A21 1.91774 0.00038 0.00783 0.00210 0.00990 1.92765 A22 1.86901 -0.00169 -0.01687 -0.00383 -0.02079 1.84821 A23 1.85279 -0.00063 -0.00404 -0.00291 -0.00712 1.84567 A24 1.85827 -0.00052 -0.00462 -0.00571 -0.01064 1.84763 A25 2.09083 0.00237 0.01563 0.00532 0.02094 2.11177 A26 2.08745 -0.00872 -0.02882 -0.01734 -0.04618 2.04127 A27 2.10491 0.00636 0.01324 0.01201 0.02524 2.13014 A28 2.06952 -0.00280 -0.01461 -0.00552 -0.02016 2.04936 A29 2.13546 0.00329 0.01605 0.00733 0.02336 2.15882 A30 2.07819 -0.00049 -0.00145 -0.00185 -0.00333 2.07487 A31 1.96089 -0.01531 -0.10115 -0.03338 -0.13453 1.82636 D1 -1.02096 0.00050 0.04414 0.04172 0.08621 -0.93474 D2 3.05534 0.00210 0.06105 0.06582 0.12760 -3.10025 D3 0.98645 -0.00078 0.01981 0.04030 0.05910 1.04556 D4 -3.03231 0.00021 0.03994 0.03765 0.07789 -2.95442 D5 1.04398 0.00180 0.05686 0.06175 0.11928 1.16326 D6 -1.02490 -0.00108 0.01561 0.03622 0.05078 -0.97412 D7 1.14431 0.00026 -0.00796 0.02433 0.01638 1.16069 D8 -1.96350 -0.00029 0.02990 -0.09955 -0.06985 -2.03335 D9 -3.01771 0.00027 -0.02252 0.02509 0.00270 -3.01501 D10 0.15766 -0.00028 0.01534 -0.09879 -0.08353 0.07413 D11 -0.91111 -0.00073 -0.03408 0.01934 -0.01458 -0.92569 D12 2.26426 -0.00128 0.00378 -0.10454 -0.10080 2.16346 D13 -2.97839 -0.00230 0.10281 -0.30717 -0.20463 3.10017 D14 -0.87436 -0.00179 0.09342 -0.28372 -0.19037 -1.06473 D15 1.13839 -0.00192 0.09042 -0.27540 -0.18525 0.95314 D16 1.20645 -0.00040 0.13337 -0.30024 -0.16692 1.03954 D17 -2.97270 0.00011 0.12398 -0.27679 -0.15266 -3.12536 D18 -0.95996 -0.00002 0.12098 -0.26847 -0.14754 -1.10750 D19 -0.88390 0.00150 0.16597 -0.28581 -0.11972 -1.00362 D20 1.22013 0.00201 0.15657 -0.26236 -0.10547 1.11467 D21 -3.05030 0.00188 0.15357 -0.25404 -0.10034 3.13254 D22 -3.13423 -0.00065 -0.03546 0.04517 0.00934 -3.12489 D23 0.04173 -0.00115 0.00306 -0.08112 -0.07769 -0.03595 D24 -3.12777 -0.00048 -0.08434 0.07291 -0.01161 -3.13937 D25 1.02369 0.00004 -0.07437 0.07085 -0.00369 1.02000 D26 -1.00942 -0.00025 -0.07890 0.07333 -0.00572 -1.01514 D27 1.05961 0.00050 -0.06342 0.05781 -0.00536 1.05425 D28 -1.07212 0.00102 -0.05345 0.05576 0.00256 -1.06956 D29 -3.10523 0.00073 -0.05798 0.05824 0.00053 -3.10470 D30 -0.98166 -0.00099 -0.07938 0.04722 -0.03226 -1.01392 D31 -3.11339 -0.00047 -0.06941 0.04516 -0.02434 -3.13773 D32 1.13669 -0.00076 -0.07394 0.04764 -0.02637 1.11032 D33 3.11259 0.00008 0.00802 0.00932 0.01737 3.12996 D34 -0.02695 0.00001 -0.00064 0.01807 0.01745 -0.00950 D35 -1.01914 0.00102 0.01175 0.01604 0.02763 -0.99151 D36 2.12450 0.00094 0.00309 0.02479 0.02772 2.15221 D37 0.96085 -0.00062 -0.00319 0.00649 0.00344 0.96429 D38 -2.17870 -0.00070 -0.01184 0.01524 0.00353 -2.17517 D39 3.12765 0.00021 0.00794 -0.00009 0.00784 3.13549 D40 -0.00974 0.00045 0.00937 0.01216 0.02152 0.01178 D41 -0.01188 0.00014 -0.00080 0.00873 0.00794 -0.00395 D42 3.13392 0.00038 0.00063 0.02098 0.02162 -3.12765 Item Value Threshold Converged? Maximum Force 0.034674 0.002500 NO RMS Force 0.006232 0.001667 NO Maximum Displacement 0.402255 0.010000 NO RMS Displacement 0.135743 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.476069 0.000000 3 C 2.382942 1.527668 0.000000 4 O 2.914169 2.410076 1.213297 0.000000 5 C 2.459792 1.530056 2.577930 3.711678 0.000000 6 C 3.838763 2.552442 3.099882 4.196989 1.531704 7 C 5.082229 3.964153 4.536301 5.672083 2.623372 8 O 6.183150 4.952620 5.339453 6.399519 3.748806 9 N 5.187041 4.391552 5.170240 6.364797 2.870442 10 O 3.335428 2.409565 1.339956 2.245208 2.728231 11 H 1.019275 2.041485 2.495155 2.567156 3.339945 12 H 1.018927 2.046439 3.277799 3.804470 2.701907 13 H 2.166780 1.105736 2.098422 2.631945 2.162912 14 H 2.676602 2.131887 3.489914 4.521324 1.100085 15 H 2.643062 2.145013 2.839967 4.013519 1.095356 16 H 4.163801 2.795125 3.430750 4.342991 2.170562 17 H 4.142024 2.796477 2.754602 3.794592 2.172888 18 H 6.168444 5.403703 6.149450 7.346679 3.881488 19 H 4.539272 3.994431 4.914501 6.107073 2.486772 20 H 4.031980 3.219927 1.847391 2.250167 3.700421 6 7 8 9 10 6 C 0.000000 7 C 1.529786 0.000000 8 O 2.401526 1.224098 0.000000 9 N 2.471084 1.367334 2.268108 0.000000 10 O 2.852573 4.039895 4.726067 4.715314 0.000000 11 H 4.580689 5.930585 6.971956 6.146811 3.654864 12 H 4.126742 5.243870 6.379741 5.205467 4.214336 13 H 2.775761 4.227353 5.085572 4.822266 3.105102 14 H 2.170666 2.899816 4.056816 2.830290 3.812151 15 H 2.174672 2.890422 4.047008 2.812942 2.673841 16 H 1.097692 2.113045 2.656728 3.164958 3.468990 17 H 1.096384 2.110166 2.644391 3.170069 2.152793 18 H 3.391507 2.041785 2.486905 1.012211 5.609966 19 H 2.672801 2.102795 3.188711 1.009971 4.602181 20 H 3.718350 4.855084 5.404691 5.594571 0.977365 11 12 13 14 15 11 H 0.000000 12 H 1.635535 0.000000 13 H 2.445638 2.427347 0.000000 14 H 3.609543 2.485461 2.480294 0.000000 15 H 3.571834 3.005884 3.059449 1.768997 0.000000 16 H 4.786684 4.337543 2.564230 2.517849 3.082054 17 H 4.753237 4.655353 3.108025 3.081858 2.542549 18 H 7.139860 6.150533 5.816099 3.779198 3.757317 19 H 5.539216 4.486796 4.544810 2.285083 2.258648 20 H 4.158214 4.975703 3.810029 4.778744 3.617202 16 17 18 19 20 16 H 0.000000 17 H 1.750671 0.000000 18 H 4.005093 4.006012 0.000000 19 H 3.434417 3.439595 1.741305 0.000000 20 H 4.248591 2.874190 6.447545 5.529846 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.168868 1.741806 0.119353 2 6 0 -1.334148 0.656734 -0.432590 3 6 0 -1.984594 -0.633350 0.063769 4 8 0 -3.085959 -0.992848 -0.296573 5 6 0 0.121190 0.852243 -0.002658 6 6 0 1.043686 -0.269339 -0.489662 7 6 0 2.526133 -0.189104 -0.120665 8 8 0 3.310839 -1.061151 -0.470215 9 7 0 2.924387 0.893385 0.613647 10 8 0 -1.208693 -1.360846 0.878759 11 1 0 -3.137691 1.569384 -0.146303 12 1 0 -1.896852 2.620953 -0.318047 13 1 0 -1.381718 0.584837 -1.534961 14 1 0 0.453518 1.818084 -0.411186 15 1 0 0.152228 0.931084 1.089416 16 1 0 1.009778 -0.339045 -1.584614 17 1 0 0.696298 -1.240050 -0.116701 18 1 0 3.902866 0.950764 0.866347 19 1 0 2.296700 1.620791 0.924987 20 1 0 -1.746852 -2.147490 1.095132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5532783 0.6534553 0.5635876 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 545.4133584727 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.737926050 A.U. after 14 cycles Convg = 0.4748D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013770456 RMS 0.003818600 Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.51D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00347 0.00720 0.01392 0.01396 Eigenvalues --- 0.02145 0.02384 0.03225 0.03243 0.03557 Eigenvalues --- 0.03712 0.03953 0.04581 0.04739 0.04755 Eigenvalues --- 0.05199 0.05268 0.07118 0.08284 0.10313 Eigenvalues --- 0.12275 0.13466 0.14140 0.16000 0.16000 Eigenvalues --- 0.16022 0.16081 0.18089 0.18415 0.21957 Eigenvalues --- 0.22775 0.24193 0.25027 0.25963 0.27036 Eigenvalues --- 0.27128 0.30820 0.32579 0.34256 0.34352 Eigenvalues --- 0.34413 0.34485 0.35067 0.35700 0.38191 Eigenvalues --- 0.43914 0.43993 0.56796 0.61322 0.65773 Eigenvalues --- 0.74242 0.85593 0.94358 1.022421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.968 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.61911 0.38089 Cosine: 0.968 > 0.500 Length: 1.033 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.13664576 RMS(Int)= 0.00541744 Iteration 2 RMS(Cart)= 0.00890369 RMS(Int)= 0.00006236 Iteration 3 RMS(Cart)= 0.00004006 RMS(Int)= 0.00006003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78937 -0.00104 0.00109 -0.00521 -0.00413 2.78524 R2 1.92615 0.00029 0.00020 -0.00018 0.00002 1.92617 R3 1.92549 0.00041 0.00022 -0.00008 0.00014 1.92563 R4 2.88687 0.00694 -0.00912 0.02813 0.01900 2.90588 R5 2.89139 0.00697 0.00350 -0.00179 0.00170 2.89309 R6 2.08954 -0.00051 -0.00164 0.00399 0.00236 2.09189 R7 2.29280 -0.00159 0.00416 -0.01144 -0.00728 2.28552 R8 2.53215 0.00913 -0.01158 0.03312 0.02154 2.55369 R9 2.89450 0.00447 0.00479 -0.00922 -0.00444 2.89006 R10 2.07886 -0.00030 -0.00061 0.00125 0.00064 2.07950 R11 2.06992 0.00047 0.00038 -0.00119 -0.00081 2.06911 R12 2.89088 0.00051 -0.00889 0.02249 0.01360 2.90448 R13 2.07434 0.00043 -0.00055 0.00175 0.00120 2.07554 R14 2.07187 -0.00470 -0.00104 -0.00028 -0.00132 2.07055 R15 2.31321 -0.00229 0.00290 -0.00883 -0.00593 2.30728 R16 2.58389 0.00019 -0.00668 0.01661 0.00993 2.59381 R17 1.91280 -0.00181 -0.00559 0.01255 0.00696 1.91976 R18 1.90857 -0.00266 -0.00479 0.01003 0.00524 1.91381 R19 1.84695 0.00091 -0.00825 0.02114 0.01289 1.85984 A1 1.89199 0.00022 -0.00083 0.00264 0.00181 1.89380 A2 1.89946 0.00096 -0.00210 0.00776 0.00566 1.90512 A3 1.86275 -0.00062 0.00011 -0.00191 -0.00181 1.86094 A4 1.83228 -0.00661 0.00400 -0.01464 -0.01072 1.82156 A5 1.91653 -0.00214 -0.00301 0.00549 0.00270 1.91922 A6 1.97824 0.00135 -0.00855 0.00879 0.00038 1.97861 A7 2.00600 0.01261 0.00522 0.00793 0.01315 2.01915 A8 1.82420 -0.00080 0.00552 -0.00802 -0.00260 1.82159 A9 1.90643 -0.00394 -0.00330 0.00004 -0.00297 1.90345 A10 2.14149 -0.00446 -0.00643 0.01158 0.00514 2.14663 A11 1.99277 0.01223 0.00921 -0.00887 0.00032 1.99309 A12 2.14766 -0.00746 -0.00266 -0.00164 -0.00431 2.14335 A13 1.97137 0.01377 0.00649 -0.00047 0.00596 1.97734 A14 1.87044 -0.00389 0.00055 -0.01057 -0.01009 1.86035 A15 1.89262 -0.00533 -0.00056 0.00355 0.00291 1.89553 A16 1.92077 -0.00707 -0.00547 -0.00271 -0.00814 1.91263 A17 1.93118 -0.00021 -0.00060 0.01129 0.01069 1.94187 A18 1.87391 0.00214 -0.00075 -0.00177 -0.00245 1.87146 A19 2.05843 -0.00022 -0.00163 0.00342 0.00179 2.06022 A20 1.92309 0.00006 -0.00265 0.00599 0.00333 1.92642 A21 1.92765 0.00137 -0.00169 0.00807 0.00638 1.93403 A22 1.84821 -0.00047 0.00354 -0.01090 -0.00734 1.84087 A23 1.84567 -0.00077 0.00121 -0.00413 -0.00291 1.84276 A24 1.84763 -0.00004 0.00181 -0.00419 -0.00237 1.84526 A25 2.11177 -0.00023 -0.00357 0.00791 0.00434 2.11611 A26 2.04127 0.00159 0.00787 -0.01805 -0.01018 2.03109 A27 2.13014 -0.00136 -0.00430 0.01013 0.00583 2.13598 A28 2.04936 0.00068 0.00344 -0.00702 -0.00360 2.04577 A29 2.15882 -0.00035 -0.00398 0.00908 0.00510 2.16392 A30 2.07487 -0.00034 0.00057 -0.00222 -0.00166 2.07320 A31 1.82636 0.00576 0.02292 -0.04315 -0.02023 1.80613 D1 -0.93474 0.00457 -0.01469 0.04559 0.03086 -0.90388 D2 -3.10025 -0.00534 -0.02174 0.04195 0.02012 -3.08013 D3 1.04556 0.00039 -0.01007 0.03167 0.02171 1.06727 D4 -2.95442 0.00467 -0.01327 0.04229 0.02898 -2.92544 D5 1.16326 -0.00524 -0.02033 0.03864 0.01824 1.18150 D6 -0.97412 0.00049 -0.00865 0.02837 0.01983 -0.95429 D7 1.16069 -0.00258 -0.00279 -0.01357 -0.01636 1.14432 D8 -2.03335 0.00345 0.01190 0.00843 0.02044 -2.01291 D9 -3.01501 -0.00246 -0.00046 -0.01230 -0.01284 -3.02785 D10 0.07413 0.00357 0.01423 0.00970 0.02396 0.09810 D11 -0.92569 -0.00077 0.00248 -0.01327 -0.01088 -0.93656 D12 2.16346 0.00526 0.01718 0.00873 0.02592 2.18939 D13 3.10017 0.00536 0.03487 0.17117 0.20610 -2.97692 D14 -1.06473 0.00240 0.03244 0.16026 0.19273 -0.87200 D15 0.95314 0.00020 0.03157 0.15450 0.18612 1.13926 D16 1.03954 0.00710 0.02844 0.18081 0.20926 1.24879 D17 -3.12536 0.00414 0.02601 0.16990 0.19589 -2.92948 D18 -1.10750 0.00195 0.02514 0.16414 0.18928 -0.91822 D19 -1.00362 0.00293 0.02040 0.18598 0.20636 -0.79725 D20 1.11467 -0.00003 0.01797 0.17507 0.19300 1.30766 D21 3.13254 -0.00222 0.01710 0.16931 0.18639 -2.96426 D22 -3.12489 -0.00341 -0.00159 -0.02954 -0.03097 3.12732 D23 -0.03595 0.00274 0.01324 -0.00701 0.00607 -0.02988 D24 -3.13937 -0.00161 0.00198 -0.03125 -0.02927 3.11454 D25 1.02000 -0.00086 0.00063 -0.02409 -0.02345 0.99655 D26 -1.01514 -0.00166 0.00098 -0.02738 -0.02641 -1.04154 D27 1.05425 -0.00086 0.00091 -0.01561 -0.01475 1.03951 D28 -1.06956 -0.00011 -0.00044 -0.00844 -0.00892 -1.07848 D29 -3.10470 -0.00092 -0.00009 -0.01174 -0.01188 -3.11658 D30 -1.01392 0.00105 0.00550 -0.01872 -0.01319 -1.02710 D31 -3.13773 0.00180 0.00415 -0.01156 -0.00736 3.13809 D32 1.11032 0.00100 0.00449 -0.01485 -0.01032 1.10000 D33 3.12996 0.00063 -0.00296 0.01350 0.01053 3.14049 D34 -0.00950 0.00063 -0.00297 0.01568 0.01270 0.00320 D35 -0.99151 0.00017 -0.00471 0.01481 0.01011 -0.98140 D36 2.15221 0.00016 -0.00472 0.01700 0.01228 2.16450 D37 0.96429 -0.00040 -0.00059 0.00379 0.00320 0.96750 D38 -2.17517 -0.00040 -0.00060 0.00598 0.00538 -2.16979 D39 3.13549 -0.00018 -0.00134 0.00103 -0.00031 3.13518 D40 0.01178 0.00021 -0.00367 0.01205 0.00838 0.02016 D41 -0.00395 -0.00019 -0.00135 0.00325 0.00190 -0.00205 D42 -3.12765 0.00021 -0.00368 0.01426 0.01058 -3.11707 Item Value Threshold Converged? Maximum Force 0.013770 0.002500 NO RMS Force 0.003819 0.001667 NO Maximum Displacement 0.489859 0.010000 NO RMS Displacement 0.139982 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.473885 0.000000 3 C 2.379439 1.537724 0.000000 4 O 2.904033 2.419256 1.209447 0.000000 5 C 2.461092 1.530958 2.597967 3.727295 0.000000 6 C 3.833478 2.556264 3.242572 4.319184 1.529356 7 C 5.082251 3.974352 4.669194 5.793617 2.628944 8 O 6.180436 4.962814 5.514075 6.566833 3.752005 9 N 5.177490 4.391131 5.228084 6.416349 2.868194 10 O 3.332024 2.427782 1.351354 2.249418 2.762112 11 H 1.019287 2.040834 2.473872 2.538546 3.341309 12 H 1.019002 2.048498 3.277492 3.790144 2.716451 13 H 2.166087 1.106983 2.105922 2.644957 2.162428 14 H 2.581955 2.125282 3.492654 4.523947 1.100424 15 H 2.733964 2.147644 2.781603 3.963224 1.094927 16 H 4.094956 2.792954 3.614938 4.511709 2.171387 17 H 4.209337 2.818303 2.945749 3.959215 2.174903 18 H 6.161192 5.406946 6.214899 7.406966 3.882881 19 H 4.529607 3.990370 4.915105 6.104569 2.484143 20 H 4.014176 3.233693 1.847973 2.237077 3.739150 6 7 8 9 10 6 C 0.000000 7 C 1.536985 0.000000 8 O 2.408276 1.220958 0.000000 9 N 2.473981 1.372587 2.273723 0.000000 10 O 3.122915 4.290698 5.060603 4.823389 0.000000 11 H 4.581546 5.936356 6.977384 6.139971 3.631447 12 H 4.067795 5.194428 6.302931 5.187446 4.223623 13 H 2.692628 4.168579 5.000628 4.801537 3.130778 14 H 2.162908 2.891118 4.044074 2.814048 3.821868 15 H 2.179962 2.909690 4.065280 2.821685 2.552305 16 H 1.098326 2.114100 2.655116 3.168821 3.801031 17 H 1.095688 2.113672 2.650985 3.169906 2.537077 18 H 3.398589 2.047288 2.494341 1.015893 5.728158 19 H 2.675987 2.112730 3.197030 1.012745 4.601584 20 H 4.011961 5.151031 5.814960 5.731915 0.984187 11 12 13 14 15 11 H 0.000000 12 H 1.634507 0.000000 13 H 2.453732 2.424542 0.000000 14 H 3.541651 2.410556 2.549946 0.000000 15 H 3.633553 3.151866 3.055264 1.767332 0.000000 16 H 4.734683 4.179906 2.474512 2.515393 3.087572 17 H 4.820005 4.660513 2.988031 3.078907 2.550400 18 H 7.135476 6.132156 5.797520 3.764697 3.770521 19 H 5.528971 4.508568 4.556525 2.276298 2.257855 20 H 4.111923 4.968879 3.833027 4.791728 3.504809 16 17 18 19 20 16 H 0.000000 17 H 1.749052 0.000000 18 H 4.011781 4.010452 0.000000 19 H 3.443885 3.436827 1.746007 0.000000 20 H 4.623007 3.285220 6.601404 5.541125 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.098606 1.770928 0.039037 2 6 0 -1.291509 0.631285 -0.432288 3 6 0 -2.061446 -0.608180 0.053016 4 8 0 -3.160608 -0.902841 -0.356593 5 6 0 0.145762 0.761861 0.078627 6 6 0 1.104820 -0.251121 -0.548274 7 6 0 2.585302 -0.193361 -0.139421 8 8 0 3.401216 -0.974572 -0.602812 9 7 0 2.929084 0.774517 0.771086 10 8 0 -1.395905 -1.352064 0.963977 11 1 0 -3.062066 1.632076 -0.263307 12 1 0 -1.770817 2.622835 -0.413924 13 1 0 -1.275584 0.530635 -1.534570 14 1 0 0.475075 1.782681 -0.167166 15 1 0 0.137455 0.677838 1.170294 16 1 0 1.099106 -0.156681 -1.642517 17 1 0 0.780906 -1.276290 -0.336988 18 1 0 3.903504 0.820454 1.054694 19 1 0 2.269374 1.421194 1.186109 20 1 0 -2.025487 -2.079945 1.169985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5624932 0.6216743 0.5527958 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 541.3284299497 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.740247920 A.U. after 13 cycles Convg = 0.6391D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008287519 RMS 0.001649376 Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.16D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00514 0.00718 0.01383 0.01430 Eigenvalues --- 0.02150 0.02355 0.03227 0.03244 0.03675 Eigenvalues --- 0.03818 0.03960 0.04540 0.04681 0.04736 Eigenvalues --- 0.05171 0.05314 0.07234 0.08340 0.10505 Eigenvalues --- 0.12350 0.13470 0.15759 0.16000 0.16001 Eigenvalues --- 0.16023 0.16762 0.18170 0.19593 0.21873 Eigenvalues --- 0.23363 0.24105 0.25034 0.26385 0.27040 Eigenvalues --- 0.27114 0.30706 0.34044 0.34257 0.34353 Eigenvalues --- 0.34415 0.34465 0.35665 0.36835 0.40065 Eigenvalues --- 0.43915 0.43995 0.56561 0.61339 0.65540 Eigenvalues --- 0.74204 0.85348 0.94406 1.022611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.84037 -0.02798 0.18761 Cosine: 0.908 > 0.840 Length: 1.068 GDIIS step was calculated using 3 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01438253 RMS(Int)= 0.00038846 Iteration 2 RMS(Cart)= 0.00052877 RMS(Int)= 0.00017190 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00017190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78524 -0.00021 0.00185 -0.00121 0.00064 2.78588 R2 1.92617 0.00014 0.00022 0.00002 0.00024 1.92641 R3 1.92563 0.00021 0.00022 0.00011 0.00033 1.92596 R4 2.90588 -0.00238 -0.01308 0.00454 -0.00854 2.89734 R5 2.89309 0.00159 0.00358 0.00094 0.00452 2.89761 R6 2.09189 -0.00100 -0.00218 -0.00066 -0.00284 2.08906 R7 2.28552 0.00281 0.00575 -0.00134 0.00441 2.28993 R8 2.55369 0.00147 -0.01619 0.01261 -0.00358 2.55011 R9 2.89006 0.00212 0.00598 0.00168 0.00765 2.89772 R10 2.07950 -0.00046 -0.00077 -0.00045 -0.00122 2.07828 R11 2.06911 0.00021 0.00055 0.00025 0.00080 2.06991 R12 2.90448 -0.00203 -0.01196 0.00533 -0.00663 2.89785 R13 2.07554 -0.00026 -0.00080 -0.00004 -0.00084 2.07470 R14 2.07055 -0.00047 -0.00093 -0.00008 -0.00101 2.06954 R15 2.30728 0.00011 0.00413 -0.00248 0.00166 2.30893 R16 2.59381 -0.00437 -0.00894 0.00201 -0.00693 2.58688 R17 1.91976 -0.00491 -0.00727 -0.00041 -0.00767 1.91209 R18 1.91381 -0.00524 -0.00611 -0.00159 -0.00770 1.90611 R19 1.85984 -0.00529 -0.01114 0.00276 -0.00838 1.85146 A1 1.89380 0.00025 -0.00120 0.00202 0.00082 1.89463 A2 1.90512 0.00021 -0.00322 0.00332 0.00011 1.90523 A3 1.86094 -0.00024 0.00040 -0.00142 -0.00100 1.85995 A4 1.82156 0.00166 0.00611 0.00679 0.01284 1.83440 A5 1.91922 -0.00038 -0.00375 0.00294 -0.00063 1.91859 A6 1.97861 -0.00081 -0.00947 0.00142 -0.00786 1.97075 A7 2.01915 -0.00083 0.00364 -0.00642 -0.00281 2.01634 A8 1.82159 0.00014 0.00649 -0.00480 0.00159 1.82318 A9 1.90345 0.00022 -0.00316 -0.00016 -0.00304 1.90041 A10 2.14663 -0.00094 -0.00790 0.00262 -0.00618 2.14045 A11 1.99309 0.00276 0.01009 -0.00184 0.00735 2.00044 A12 2.14335 -0.00178 -0.00224 0.00021 -0.00293 2.14042 A13 1.97734 0.00178 0.00620 0.00052 0.00670 1.98404 A14 1.86035 -0.00013 0.00222 0.00010 0.00228 1.86263 A15 1.89553 -0.00102 -0.00108 -0.00473 -0.00584 1.88969 A16 1.91263 -0.00084 -0.00472 0.00231 -0.00236 1.91028 A17 1.94187 -0.00013 -0.00237 0.00198 -0.00035 1.94152 A18 1.87146 0.00026 -0.00044 -0.00032 -0.00071 1.87075 A19 2.06022 0.00050 -0.00208 0.00345 0.00136 2.06158 A20 1.92642 -0.00030 -0.00345 0.00147 -0.00199 1.92443 A21 1.93403 -0.00053 -0.00288 -0.00201 -0.00488 1.92915 A22 1.84087 0.00002 0.00507 -0.00242 0.00267 1.84354 A23 1.84276 0.00006 0.00180 -0.00056 0.00128 1.84404 A24 1.84526 0.00028 0.00237 -0.00034 0.00209 1.84736 A25 2.11611 -0.00081 -0.00462 0.00042 -0.00422 2.11189 A26 2.03109 0.00315 0.01029 0.00105 0.01131 2.04240 A27 2.13598 -0.00234 -0.00567 -0.00142 -0.00711 2.12886 A28 2.04577 0.00125 0.00436 0.00190 0.00626 2.05203 A29 2.16392 -0.00114 -0.00520 -0.00071 -0.00590 2.15802 A30 2.07320 -0.00012 0.00089 -0.00146 -0.00057 2.07263 A31 1.80613 0.00829 0.02847 0.01665 0.04511 1.85125 D1 -0.90388 -0.00044 -0.02110 0.00506 -0.01607 -0.91995 D2 -3.08013 -0.00025 -0.02715 0.00693 -0.02033 -3.10047 D3 1.06727 0.00031 -0.01455 0.00396 -0.01047 1.05680 D4 -2.92544 -0.00040 -0.01924 0.00386 -0.01540 -2.94084 D5 1.18150 -0.00022 -0.02529 0.00573 -0.01966 1.16183 D6 -0.95429 0.00034 -0.01269 0.00276 -0.00980 -0.96409 D7 1.14432 -0.00147 -0.00046 -0.06555 -0.06600 1.07833 D8 -2.01291 0.00050 0.00984 0.00413 0.01396 -1.99895 D9 -3.02785 -0.00125 0.00154 -0.06078 -0.05924 -3.08710 D10 0.09810 0.00072 0.01185 0.00890 0.02072 0.11882 D11 -0.93656 -0.00135 0.00447 -0.06802 -0.06353 -1.00009 D12 2.18939 0.00062 0.01477 0.00166 0.01643 2.20582 D13 -2.97692 0.00097 0.00549 -0.00925 -0.00372 -2.98064 D14 -0.87200 0.00091 0.00495 -0.00600 -0.00105 -0.87305 D15 1.13926 0.00066 0.00505 -0.00864 -0.00355 1.13571 D16 1.24879 -0.00035 -0.00209 -0.01593 -0.01801 1.23078 D17 -2.92948 -0.00041 -0.00263 -0.01268 -0.01533 -2.94481 D18 -0.91822 -0.00066 -0.00253 -0.01531 -0.01784 -0.93605 D19 -0.79725 -0.00016 -0.01048 -0.00559 -0.01608 -0.81333 D20 1.30766 -0.00021 -0.01102 -0.00234 -0.01340 1.29426 D21 -2.96426 -0.00047 -0.01093 -0.00497 -0.01591 -2.98017 D22 3.12732 -0.00071 0.00319 -0.03530 -0.03209 3.09524 D23 -0.02988 0.00127 0.01361 0.03426 0.04784 0.01796 D24 3.11454 0.00020 0.00685 -0.01200 -0.00514 3.10940 D25 0.99655 0.00005 0.00444 -0.01257 -0.00813 0.98842 D26 -1.04154 0.00021 0.00529 -0.01183 -0.00653 -1.04808 D27 1.03951 -0.00021 0.00336 -0.01405 -0.01073 1.02878 D28 -1.07848 -0.00036 0.00094 -0.01462 -0.01372 -1.09220 D29 -3.11658 -0.00020 0.00180 -0.01388 -0.01212 -3.12870 D30 -1.02710 0.00008 0.00816 -0.01633 -0.00815 -1.03525 D31 3.13809 -0.00007 0.00574 -0.01691 -0.01114 3.12696 D32 1.10000 0.00009 0.00659 -0.01616 -0.00954 1.09046 D33 3.14049 0.00020 -0.00494 0.01613 0.01119 -3.13150 D34 0.00320 -0.00009 -0.00530 0.00423 -0.00108 0.00213 D35 -0.98140 0.00016 -0.00680 0.01846 0.01171 -0.96969 D36 2.16450 -0.00013 -0.00716 0.00657 -0.00056 2.16393 D37 0.96750 0.00050 -0.00116 0.01686 0.01567 0.98317 D38 -2.16979 0.00021 -0.00152 0.00496 0.00341 -2.16638 D39 3.13518 -0.00006 -0.00142 0.00229 0.00086 3.13604 D40 0.02016 0.00033 -0.00538 0.01434 0.00896 0.02912 D41 -0.00205 -0.00035 -0.00179 -0.00976 -0.01155 -0.01360 D42 -3.11707 0.00003 -0.00574 0.00229 -0.00345 -3.12052 Item Value Threshold Converged? Maximum Force 0.008288 0.002500 NO RMS Force 0.001649 0.001667 YES Maximum Displacement 0.064305 0.010000 NO RMS Displacement 0.014343 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.474224 0.000000 3 C 2.387871 1.533205 0.000000 4 O 2.881515 2.413132 1.211780 0.000000 5 C 2.462798 1.533350 2.593868 3.726129 0.000000 6 C 3.842696 2.567279 3.238167 4.339648 1.533406 7 C 5.085586 3.980656 4.665148 5.811008 2.630479 8 O 6.183560 4.968425 5.508976 6.591153 3.752957 9 N 5.190691 4.406504 5.238678 6.435156 2.881189 10 O 3.335930 2.428051 1.349460 2.247949 2.764907 11 H 1.019412 2.041800 2.494652 2.522696 3.344243 12 H 1.019174 2.048999 3.284375 3.777971 2.708572 13 H 2.159765 1.105482 2.102211 2.659400 2.161152 14 H 2.585999 2.128623 3.490615 4.520454 1.099779 15 H 2.729137 2.145715 2.779978 3.951754 1.095348 16 H 4.103659 2.799914 3.600437 4.530427 2.173175 17 H 4.216900 2.829005 2.941050 3.988334 2.174548 18 H 6.170514 5.418253 6.222248 7.422932 3.891850 19 H 4.546279 4.007486 4.929591 6.118196 2.498504 20 H 4.030806 3.248905 1.874263 2.275611 3.741285 6 7 8 9 10 6 C 0.000000 7 C 1.533476 0.000000 8 O 2.403032 1.221835 0.000000 9 N 2.476470 1.368918 2.266772 0.000000 10 O 3.124906 4.296878 5.068074 4.844752 0.000000 11 H 4.592386 5.941297 6.981915 6.154439 3.646911 12 H 4.070690 5.186964 6.295742 5.184129 4.224059 13 H 2.707864 4.176551 5.008380 4.811781 3.135664 14 H 2.164254 2.886942 4.038431 2.818861 3.825069 15 H 2.183608 2.915578 4.072940 2.843666 2.557222 16 H 1.097884 2.112801 2.647019 3.170893 3.793284 17 H 1.095152 2.111229 2.650993 3.170031 2.534133 18 H 3.397355 2.044505 2.488236 1.011832 5.747585 19 H 2.676908 2.102713 3.185772 1.008670 4.623689 20 H 4.013544 5.148040 5.814681 5.737885 0.979752 11 12 13 14 15 11 H 0.000000 12 H 1.634140 0.000000 13 H 2.443729 2.420705 0.000000 14 H 3.542210 2.403047 2.544663 0.000000 15 H 3.634890 3.134717 3.052352 1.766690 0.000000 16 H 4.740471 4.188597 2.486812 2.519934 3.089346 17 H 4.834150 4.663621 3.011517 3.077266 2.546110 18 H 7.145922 6.124278 5.803489 3.766093 3.789455 19 H 5.547044 4.507212 4.566088 2.284359 2.281110 20 H 4.149673 4.983410 3.862321 4.795171 3.497026 16 17 18 19 20 16 H 0.000000 17 H 1.749657 0.000000 18 H 4.010284 4.007377 0.000000 19 H 3.446370 3.433318 1.738712 0.000000 20 H 4.623120 3.282303 6.603296 5.547065 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.102055 1.768034 0.044973 2 6 0 -1.296087 0.629574 -0.432166 3 6 0 -2.054885 -0.619334 0.031701 4 8 0 -3.179116 -0.876726 -0.340137 5 6 0 0.143282 0.756821 0.080853 6 6 0 1.111109 -0.255906 -0.542868 7 6 0 2.587615 -0.191097 -0.133872 8 8 0 3.406064 -0.965647 -0.606200 9 7 0 2.940740 0.774269 0.770179 10 8 0 -1.401756 -1.366624 0.946044 11 1 0 -3.061950 1.642390 -0.274428 12 1 0 -1.761045 2.624662 -0.389329 13 1 0 -1.277148 0.547553 -1.534438 14 1 0 0.475830 1.777186 -0.159525 15 1 0 0.127623 0.670292 1.172666 16 1 0 1.103057 -0.165430 -1.636987 17 1 0 0.788785 -1.279644 -0.325095 18 1 0 3.912067 0.821362 1.049661 19 1 0 2.283734 1.414858 1.188991 20 1 0 -2.009484 -2.097715 1.182871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5777029 0.6192321 0.5506058 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 541.1534864563 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.740726990 A.U. after 12 cycles Convg = 0.6396D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002702574 RMS 0.000582382 Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.87D-01 RLast= 1.55D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00470 0.00722 0.01341 0.01434 Eigenvalues --- 0.02153 0.03186 0.03240 0.03487 0.03711 Eigenvalues --- 0.03958 0.04233 0.04538 0.04722 0.04845 Eigenvalues --- 0.05207 0.05387 0.07190 0.08424 0.10510 Eigenvalues --- 0.12314 0.13475 0.15259 0.15993 0.16000 Eigenvalues --- 0.16021 0.16564 0.18281 0.19708 0.22016 Eigenvalues --- 0.23618 0.24023 0.25030 0.26521 0.27100 Eigenvalues --- 0.27179 0.30830 0.34089 0.34248 0.34354 Eigenvalues --- 0.34423 0.34493 0.35314 0.37097 0.39295 Eigenvalues --- 0.43917 0.43997 0.57963 0.61357 0.64913 Eigenvalues --- 0.74162 0.81607 0.94434 1.022271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.924 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.83766 0.16234 Cosine: 0.924 > 0.500 Length: 1.083 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01828065 RMS(Int)= 0.00017148 Iteration 2 RMS(Cart)= 0.00028164 RMS(Int)= 0.00004279 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004279 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78588 -0.00148 -0.00010 -0.00266 -0.00276 2.78312 R2 1.92641 -0.00005 -0.00004 -0.00003 -0.00007 1.92634 R3 1.92596 -0.00007 -0.00005 -0.00003 -0.00008 1.92588 R4 2.89734 -0.00102 0.00139 -0.00489 -0.00350 2.89384 R5 2.89761 0.00048 -0.00073 0.00326 0.00253 2.90014 R6 2.08906 0.00014 0.00046 -0.00084 -0.00038 2.08868 R7 2.28993 -0.00010 -0.00072 0.00186 0.00114 2.29107 R8 2.55011 0.00082 0.00058 -0.00021 0.00037 2.55048 R9 2.89772 0.00003 -0.00124 0.00349 0.00225 2.89997 R10 2.07828 -0.00011 0.00020 -0.00072 -0.00053 2.07776 R11 2.06991 0.00004 -0.00013 0.00053 0.00040 2.07031 R12 2.89785 -0.00114 0.00108 -0.00436 -0.00328 2.89457 R13 2.07470 -0.00014 0.00014 -0.00061 -0.00047 2.07423 R14 2.06954 -0.00012 0.00016 -0.00086 -0.00070 2.06884 R15 2.30893 0.00033 -0.00027 0.00112 0.00085 2.30978 R16 2.58688 -0.00147 0.00113 -0.00382 -0.00269 2.58419 R17 1.91209 -0.00154 0.00125 -0.00446 -0.00321 1.90887 R18 1.90611 -0.00129 0.00125 -0.00417 -0.00292 1.90319 R19 1.85146 -0.00270 0.00136 -0.00551 -0.00415 1.84731 A1 1.89463 -0.00011 -0.00013 -0.00017 -0.00030 1.89433 A2 1.90523 -0.00062 -0.00002 -0.00275 -0.00277 1.90246 A3 1.85995 0.00034 0.00016 0.00121 0.00137 1.86131 A4 1.83440 -0.00048 -0.00208 0.00240 0.00032 1.83471 A5 1.91859 0.00005 0.00010 -0.00141 -0.00131 1.91728 A6 1.97075 0.00000 0.00128 -0.00415 -0.00288 1.96787 A7 2.01634 0.00046 0.00046 0.00215 0.00261 2.01895 A8 1.82318 0.00033 -0.00026 0.00453 0.00427 1.82745 A9 1.90041 -0.00033 0.00049 -0.00326 -0.00277 1.89764 A10 2.14045 -0.00009 0.00100 -0.00241 -0.00163 2.13881 A11 2.00044 0.00016 -0.00119 0.00388 0.00246 2.00290 A12 2.14042 0.00005 0.00048 0.00073 0.00097 2.14139 A13 1.98404 0.00042 -0.00109 0.00517 0.00408 1.98812 A14 1.86263 0.00003 -0.00037 0.00051 0.00015 1.86278 A15 1.88969 -0.00019 0.00095 -0.00268 -0.00174 1.88795 A16 1.91028 -0.00031 0.00038 -0.00374 -0.00336 1.90692 A17 1.94152 -0.00003 0.00006 0.00114 0.00120 1.94272 A18 1.87075 0.00006 0.00011 -0.00073 -0.00061 1.87014 A19 2.06158 -0.00039 -0.00022 -0.00102 -0.00124 2.06034 A20 1.92443 0.00011 0.00032 -0.00052 -0.00020 1.92423 A21 1.92915 -0.00003 0.00079 -0.00209 -0.00130 1.92785 A22 1.84354 0.00008 -0.00043 0.00048 0.00005 1.84359 A23 1.84404 0.00024 -0.00021 0.00153 0.00133 1.84537 A24 1.84736 0.00005 -0.00034 0.00214 0.00180 1.84915 A25 2.11189 -0.00023 0.00069 -0.00244 -0.00176 2.11013 A26 2.04240 0.00010 -0.00184 0.00440 0.00256 2.04497 A27 2.12886 0.00013 0.00115 -0.00194 -0.00078 2.12808 A28 2.05203 0.00028 -0.00102 0.00346 0.00242 2.05445 A29 2.15802 -0.00036 0.00096 -0.00377 -0.00284 2.15518 A30 2.07263 0.00007 0.00009 -0.00010 -0.00003 2.07260 A31 1.85125 0.00003 -0.00732 0.01747 0.01014 1.86139 D1 -0.91995 0.00010 0.00261 -0.00228 0.00033 -0.91963 D2 -3.10047 -0.00018 0.00330 -0.00557 -0.00227 -3.10274 D3 1.05680 0.00021 0.00170 0.00249 0.00419 1.06099 D4 -2.94084 0.00009 0.00250 -0.00213 0.00036 -2.94047 D5 1.16183 -0.00018 0.00319 -0.00543 -0.00223 1.15960 D6 -0.96409 0.00021 0.00159 0.00264 0.00423 -0.95985 D7 1.07833 0.00082 0.01071 -0.00194 0.00876 1.08709 D8 -1.99895 -0.00126 -0.00227 -0.03965 -0.04190 -2.04085 D9 -3.08710 0.00080 0.00962 -0.00068 0.00892 -3.07818 D10 0.11882 -0.00127 -0.00336 -0.03840 -0.04175 0.07707 D11 -1.00009 0.00088 0.01031 -0.00037 0.00993 -0.99016 D12 2.20582 -0.00119 -0.00267 -0.03808 -0.04073 2.16509 D13 -2.98064 0.00008 0.00060 0.03087 0.03147 -2.94917 D14 -0.87305 -0.00002 0.00017 0.02970 0.02986 -0.84318 D15 1.13571 -0.00003 0.00058 0.02781 0.02838 1.16409 D16 1.23078 0.00037 0.00292 0.02735 0.03027 1.26106 D17 -2.94481 0.00026 0.00249 0.02618 0.02867 -2.91614 D18 -0.93605 0.00026 0.00290 0.02430 0.02719 -0.90886 D19 -0.81333 -0.00011 0.00261 0.02255 0.02517 -0.78816 D20 1.29426 -0.00021 0.00218 0.02138 0.02356 1.31782 D21 -2.98017 -0.00021 0.00258 0.01950 0.02208 -2.95809 D22 3.09524 0.00112 0.00521 0.02344 0.02869 3.12393 D23 0.01796 -0.00095 -0.00777 -0.01414 -0.02195 -0.00399 D24 3.10940 -0.00000 0.00083 -0.00420 -0.00337 3.10603 D25 0.98842 0.00010 0.00132 -0.00364 -0.00232 0.98610 D26 -1.04808 -0.00001 0.00106 -0.00468 -0.00362 -1.05170 D27 1.02878 -0.00010 0.00174 -0.00559 -0.00385 1.02493 D28 -1.09220 0.00000 0.00223 -0.00503 -0.00281 -1.09500 D29 -3.12870 -0.00010 0.00197 -0.00608 -0.00411 -3.13281 D30 -1.03525 0.00003 0.00132 -0.00303 -0.00171 -1.03696 D31 3.12696 0.00014 0.00181 -0.00247 -0.00066 3.12630 D32 1.09046 0.00003 0.00155 -0.00352 -0.00196 1.08849 D33 -3.13150 0.00001 -0.00182 0.00875 0.00693 -3.12457 D34 0.00213 0.00025 0.00017 0.01173 0.01190 0.01403 D35 -0.96969 -0.00006 -0.00190 0.00775 0.00585 -0.96384 D36 2.16393 0.00018 0.00009 0.01073 0.01082 2.17475 D37 0.98317 0.00013 -0.00254 0.01097 0.00843 0.99160 D38 -2.16638 0.00037 -0.00055 0.01395 0.01340 -2.15299 D39 3.13604 -0.00029 -0.00014 -0.00776 -0.00790 3.12815 D40 0.02912 0.00017 -0.00145 0.00645 0.00499 0.03412 D41 -0.01360 -0.00005 0.00187 -0.00475 -0.00288 -0.01648 D42 -3.12052 0.00042 0.00056 0.00945 0.01001 -3.11051 Item Value Threshold Converged? Maximum Force 0.002703 0.002500 NO RMS Force 0.000582 0.001667 YES Maximum Displacement 0.064881 0.010000 NO RMS Displacement 0.018251 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472764 0.000000 3 C 2.385528 1.531352 0.000000 4 O 2.882322 2.410904 1.212384 0.000000 5 C 2.461585 1.534687 2.595563 3.727364 0.000000 6 C 3.841960 2.572817 3.262849 4.358869 1.534596 7 C 5.080129 3.982843 4.685008 5.827614 2.629032 8 O 6.177869 4.971314 5.537523 6.615934 3.751689 9 N 5.186415 4.408235 5.244487 6.440309 2.881088 10 O 3.355024 2.428514 1.349655 2.249239 2.767852 11 H 1.019377 2.040278 2.492254 2.523348 3.343504 12 H 1.019132 2.045757 3.280784 3.776738 2.703601 13 H 2.156319 1.105281 2.103801 2.657191 2.160115 14 H 2.572180 2.129696 3.488581 4.518532 1.099501 15 H 2.740312 2.145744 2.770075 3.945957 1.095559 16 H 4.093837 2.804994 3.630570 4.553879 2.173895 17 H 4.225584 2.835581 2.974325 4.015527 2.174379 18 H 6.163962 5.418263 6.226206 7.426476 3.889982 19 H 4.543135 4.007047 4.921208 6.111274 2.497198 20 H 4.056547 3.251611 1.879690 2.286130 3.742572 6 7 8 9 10 6 C 0.000000 7 C 1.531738 0.000000 8 O 2.400670 1.222284 0.000000 9 N 2.475700 1.367493 2.265400 0.000000 10 O 3.141430 4.313227 5.091440 4.849628 0.000000 11 H 4.593863 5.938126 6.979062 6.151245 3.664697 12 H 4.055380 5.167054 6.270931 5.174010 4.237934 13 H 2.701969 4.170489 4.999314 4.812209 3.124591 14 H 2.162621 2.880836 4.031201 2.818192 3.826249 15 H 2.185678 2.916055 4.075144 2.841581 2.554974 16 H 1.097635 2.111155 2.642084 3.173298 3.810032 17 H 1.094782 2.110475 2.652153 3.165048 2.556223 18 H 3.395336 2.043306 2.487834 1.010132 5.750201 19 H 2.674346 2.098557 3.182165 1.007124 4.614387 20 H 4.026507 5.160535 5.835359 5.737603 0.977554 11 12 13 14 15 11 H 0.000000 12 H 1.634908 0.000000 13 H 2.441098 2.413019 0.000000 14 H 3.531549 2.387209 2.553298 0.000000 15 H 3.643093 3.148474 3.049614 1.766238 0.000000 16 H 4.733988 4.159345 2.482381 2.518753 3.090698 17 H 4.845209 4.656884 3.000480 3.075173 2.546300 18 H 7.140449 6.112206 5.802994 3.764042 3.784910 19 H 5.543787 4.507761 4.570000 2.290222 2.271686 20 H 4.177236 5.003513 3.853008 4.795260 3.492413 16 17 18 19 20 16 H 0.000000 17 H 1.750351 0.000000 18 H 4.012341 4.000791 0.000000 19 H 3.450320 3.422629 1.735901 0.000000 20 H 4.638355 3.300174 6.600227 5.532153 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.089909 1.776802 0.038040 2 6 0 -1.295995 0.626264 -0.425638 3 6 0 -2.070075 -0.608635 0.044323 4 8 0 -3.192727 -0.859430 -0.338599 5 6 0 0.144237 0.744725 0.091045 6 6 0 1.118669 -0.253289 -0.548827 7 6 0 2.592350 -0.186279 -0.136524 8 8 0 3.416388 -0.944413 -0.626596 9 7 0 2.938388 0.754759 0.793392 10 8 0 -1.411249 -1.385561 0.929705 11 1 0 -3.049756 1.659283 -0.284470 12 1 0 -1.735306 2.624172 -0.403378 13 1 0 -1.271801 0.539776 -1.527265 14 1 0 0.476729 1.769055 -0.130538 15 1 0 0.125772 0.639804 1.181413 16 1 0 1.111876 -0.143871 -1.640974 17 1 0 0.800566 -1.281312 -0.347512 18 1 0 3.906006 0.798243 1.080080 19 1 0 2.275157 1.373441 1.231176 20 1 0 -2.013009 -2.121005 1.159093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5806534 0.6164643 0.5492546 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.8793778853 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.740872189 A.U. after 12 cycles Convg = 0.5512D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001692520 RMS 0.000326924 Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.18D-01 RLast= 1.22D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00411 0.00731 0.01058 0.01419 Eigenvalues --- 0.02154 0.03123 0.03239 0.03584 0.03724 Eigenvalues --- 0.03941 0.04353 0.04555 0.04721 0.05172 Eigenvalues --- 0.05300 0.05378 0.07205 0.08441 0.10476 Eigenvalues --- 0.12453 0.13471 0.15896 0.15991 0.16002 Eigenvalues --- 0.16095 0.17951 0.18737 0.20424 0.21994 Eigenvalues --- 0.23790 0.24021 0.25040 0.26545 0.27040 Eigenvalues --- 0.27294 0.30573 0.34000 0.34248 0.34351 Eigenvalues --- 0.34418 0.34527 0.35472 0.36902 0.39905 Eigenvalues --- 0.43920 0.43997 0.56819 0.61393 0.65159 Eigenvalues --- 0.74294 0.78582 0.94933 1.022681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.98234 0.05625 -0.02756 0.00956 -0.02407 DIIS coeff's: -0.00615 0.00963 Cosine: 0.991 > 0.500 Length: 1.061 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01679343 RMS(Int)= 0.00019453 Iteration 2 RMS(Cart)= 0.00024714 RMS(Int)= 0.00001336 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001336 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78312 -0.00016 -0.00021 -0.00209 -0.00230 2.78082 R2 1.92634 -0.00001 0.00002 -0.00004 -0.00002 1.92632 R3 1.92588 -0.00005 0.00004 -0.00014 -0.00010 1.92578 R4 2.89384 -0.00064 0.00040 -0.00183 -0.00143 2.89240 R5 2.90014 -0.00003 -0.00006 0.00204 0.00198 2.90211 R6 2.08868 0.00024 0.00002 0.00051 0.00053 2.08921 R7 2.29107 -0.00112 -0.00057 -0.00061 -0.00118 2.28989 R8 2.55048 0.00012 0.00029 0.00303 0.00333 2.55380 R9 2.89997 -0.00060 -0.00024 -0.00055 -0.00080 2.89917 R10 2.07776 0.00001 -0.00000 -0.00028 -0.00029 2.07747 R11 2.07031 -0.00004 -0.00007 0.00015 0.00008 2.07039 R12 2.89457 -0.00033 0.00030 -0.00141 -0.00111 2.89346 R13 2.07423 -0.00006 0.00002 -0.00034 -0.00032 2.07391 R14 2.06884 0.00023 0.00006 -0.00012 -0.00006 2.06878 R15 2.30978 0.00017 -0.00060 0.00052 -0.00008 2.30970 R16 2.58419 -0.00032 -0.00033 -0.00063 -0.00096 2.58323 R17 1.90887 -0.00007 -0.00045 -0.00098 -0.00143 1.90744 R18 1.90319 0.00017 -0.00059 -0.00059 -0.00118 1.90201 R19 1.84731 -0.00100 -0.00026 -0.00197 -0.00223 1.84508 A1 1.89433 -0.00004 0.00016 0.00010 0.00026 1.89458 A2 1.90246 0.00010 0.00031 0.00010 0.00041 1.90287 A3 1.86131 0.00003 -0.00009 0.00124 0.00115 1.86246 A4 1.83471 0.00024 0.00007 0.00126 0.00133 1.83605 A5 1.91728 -0.00013 0.00035 -0.00081 -0.00046 1.91681 A6 1.96787 0.00008 0.00047 -0.00076 -0.00029 1.96758 A7 2.01895 -0.00013 -0.00063 0.00271 0.00207 2.02102 A8 1.82745 -0.00022 -0.00053 -0.00088 -0.00141 1.82604 A9 1.89764 0.00016 0.00025 -0.00143 -0.00118 1.89646 A10 2.13881 0.00046 0.00071 0.00004 0.00077 2.13958 A11 2.00290 -0.00073 -0.00009 -0.00098 -0.00104 2.00186 A12 2.14139 0.00027 -0.00072 0.00095 0.00025 2.14164 A13 1.98812 -0.00061 -0.00037 0.00141 0.00104 1.98916 A14 1.86278 0.00012 -0.00002 0.00002 0.00000 1.86278 A15 1.88795 0.00040 -0.00011 0.00065 0.00054 1.88849 A16 1.90692 0.00033 0.00042 -0.00106 -0.00064 1.90628 A17 1.94272 -0.00009 0.00004 -0.00027 -0.00024 1.94248 A18 1.87014 -0.00012 0.00005 -0.00085 -0.00080 1.86934 A19 2.06034 -0.00020 0.00025 -0.00135 -0.00109 2.05924 A20 1.92423 -0.00001 0.00019 -0.00048 -0.00029 1.92394 A21 1.92785 0.00005 0.00007 0.00007 0.00013 1.92798 A22 1.84359 0.00011 -0.00029 -0.00018 -0.00047 1.84312 A23 1.84537 0.00010 -0.00013 0.00127 0.00114 1.84650 A24 1.84915 -0.00002 -0.00015 0.00096 0.00080 1.84996 A25 2.11013 -0.00001 0.00037 -0.00106 -0.00070 2.10943 A26 2.04497 -0.00038 -0.00006 -0.00042 -0.00048 2.04449 A27 2.12808 0.00039 -0.00031 0.00149 0.00118 2.12926 A28 2.05445 -0.00007 -0.00001 0.00081 0.00072 2.05517 A29 2.15518 -0.00001 0.00007 -0.00164 -0.00163 2.15355 A30 2.07260 0.00007 -0.00006 -0.00002 -0.00015 2.07245 A31 1.86139 -0.00169 -0.00040 -0.00292 -0.00332 1.85807 D1 -0.91963 0.00010 0.00132 0.01170 0.01301 -0.90661 D2 -3.10274 0.00018 0.00183 0.00809 0.00993 -3.09281 D3 1.06099 0.00002 0.00095 0.01102 0.01197 1.07296 D4 -2.94047 0.00003 0.00118 0.01011 0.01129 -2.92918 D5 1.15960 0.00011 0.00170 0.00651 0.00820 1.16780 D6 -0.95985 -0.00005 0.00081 0.00943 0.01025 -0.94961 D7 1.08709 -0.00040 -0.00254 -0.03408 -0.03662 1.05047 D8 -2.04085 -0.00019 -0.00009 -0.03514 -0.03523 -2.07608 D9 -3.07818 -0.00047 -0.00243 -0.03254 -0.03497 -3.11315 D10 0.07707 -0.00027 0.00002 -0.03360 -0.03358 0.04349 D11 -0.99016 -0.00049 -0.00286 -0.03339 -0.03625 -1.02641 D12 2.16509 -0.00029 -0.00041 -0.03445 -0.03486 2.13023 D13 -2.94917 -0.00021 -0.00285 0.01251 0.00966 -2.93951 D14 -0.84318 -0.00008 -0.00255 0.01205 0.00949 -0.83369 D15 1.16409 0.00003 -0.00256 0.01138 0.00882 1.17292 D16 1.26106 -0.00033 -0.00277 0.00964 0.00687 1.26793 D17 -2.91614 -0.00021 -0.00248 0.00918 0.00670 -2.90943 D18 -0.90886 -0.00009 -0.00248 0.00852 0.00603 -0.90283 D19 -0.78816 -0.00009 -0.00188 0.01009 0.00821 -0.77996 D20 1.31782 0.00004 -0.00158 0.00963 0.00804 1.32587 D21 -2.95809 0.00016 -0.00159 0.00896 0.00738 -2.95071 D22 3.12393 -0.00003 -0.00173 0.00364 0.00191 3.12583 D23 -0.00399 0.00018 0.00070 0.00259 0.00330 -0.00069 D24 3.10603 -0.00000 -0.00041 -0.00034 -0.00075 3.10529 D25 0.98610 0.00001 -0.00037 0.00134 0.00097 0.98707 D26 -1.05170 0.00002 -0.00034 0.00042 0.00008 -1.05162 D27 1.02493 0.00001 -0.00045 -0.00053 -0.00098 1.02395 D28 -1.09500 0.00002 -0.00041 0.00115 0.00074 -1.09426 D29 -3.13281 0.00003 -0.00038 0.00023 -0.00015 -3.13295 D30 -1.03696 -0.00000 -0.00080 0.00136 0.00056 -1.03640 D31 3.12630 0.00002 -0.00076 0.00304 0.00228 3.12857 D32 1.08849 0.00002 -0.00073 0.00212 0.00139 1.08988 D33 -3.12457 0.00017 0.00075 0.01662 0.01737 -3.10720 D34 0.01403 0.00019 0.00026 0.01941 0.01966 0.03369 D35 -0.96384 0.00010 0.00095 0.01489 0.01584 -0.94801 D36 2.17475 0.00013 0.00045 0.01768 0.01813 2.19288 D37 0.99160 0.00016 0.00060 0.01641 0.01701 1.00861 D38 -2.15299 0.00018 0.00010 0.01920 0.01930 -2.13368 D39 3.12815 -0.00017 0.00030 -0.00952 -0.00923 3.11892 D40 0.03412 0.00025 0.00075 0.01154 0.01229 0.04640 D41 -0.01648 -0.00015 -0.00021 -0.00671 -0.00691 -0.02339 D42 -3.11051 0.00027 0.00024 0.01436 0.01460 -3.09590 Item Value Threshold Converged? Maximum Force 0.001693 0.002500 YES RMS Force 0.000327 0.001667 YES Maximum Displacement 0.084272 0.010000 NO RMS Displacement 0.016768 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471546 0.000000 3 C 2.385177 1.530594 0.000000 4 O 2.866578 2.410189 1.211757 0.000000 5 C 2.461062 1.535732 2.597498 3.729328 0.000000 6 C 3.840487 2.574211 3.270014 4.376716 1.534175 7 C 5.076956 3.983017 4.690963 5.842755 2.627303 8 O 6.173408 4.971297 5.549104 6.641255 3.749723 9 N 5.183284 4.406873 5.240697 6.439362 2.878304 10 O 3.371587 2.428501 1.351415 2.250418 2.768490 11 H 1.019364 2.039375 2.486595 2.499496 3.343243 12 H 1.019078 2.044929 3.279332 3.761320 2.706937 13 H 2.155261 1.105563 2.102250 2.668115 2.160356 14 H 2.567880 2.130498 3.488978 4.517003 1.099349 15 H 2.744714 2.147090 2.770865 3.940095 1.095603 16 H 4.089510 2.806496 3.639117 4.579115 2.173184 17 H 4.226932 2.837052 2.983772 4.039052 2.174078 18 H 6.159806 5.416125 6.221142 7.424380 3.886390 19 H 4.541843 4.004283 4.906101 6.094821 2.493605 20 H 4.067285 3.249050 1.878123 2.284335 3.742039 6 7 8 9 10 6 C 0.000000 7 C 1.531151 0.000000 8 O 2.399639 1.222241 0.000000 9 N 2.474405 1.366986 2.265653 0.000000 10 O 3.132326 4.306422 5.088951 4.837018 0.000000 11 H 4.593929 5.936400 6.976723 6.148328 3.674398 12 H 4.053282 5.164765 6.262842 5.179658 4.252213 13 H 2.699679 4.168155 4.993200 4.813778 3.111860 14 H 2.161666 2.877887 4.024012 2.821540 3.828420 15 H 2.185169 2.913732 4.076503 2.830618 2.564482 16 H 1.097464 2.110162 2.634956 3.177699 3.797907 17 H 1.094749 2.110812 2.657976 3.158019 2.542360 18 H 3.393635 2.042674 2.488888 1.009376 5.735586 19 H 2.671364 2.096675 3.180944 1.006500 4.590320 20 H 4.022222 5.158253 5.840662 5.725185 0.976373 11 12 13 14 15 11 H 0.000000 12 H 1.635553 0.000000 13 H 2.444336 2.408704 0.000000 14 H 3.530406 2.388660 2.556704 0.000000 15 H 3.643935 3.159619 3.049836 1.765625 0.000000 16 H 4.733897 4.150895 2.480839 2.517129 3.090012 17 H 4.846412 4.656530 2.995784 3.074427 2.546342 18 H 7.136509 6.117545 5.804438 3.766444 3.772756 19 H 5.541159 4.524530 4.575601 2.306035 2.248143 20 H 4.180766 5.012215 3.840536 4.795250 3.497460 16 17 18 19 20 16 H 0.000000 17 H 1.750718 0.000000 18 H 4.016939 3.993093 0.000000 19 H 3.459101 3.406928 1.734636 0.000000 20 H 4.631896 3.294397 6.585602 5.504319 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.087033 1.776630 0.034816 2 6 0 -1.295891 0.624000 -0.424518 3 6 0 -2.073533 -0.608493 0.043405 4 8 0 -3.208511 -0.838380 -0.313432 5 6 0 0.144997 0.741542 0.093649 6 6 0 1.122007 -0.250275 -0.550900 7 6 0 2.594395 -0.180494 -0.136621 8 8 0 3.424032 -0.921412 -0.643193 9 7 0 2.931310 0.740689 0.815514 10 8 0 -1.400881 -1.409152 0.899447 11 1 0 -3.049040 1.655798 -0.279897 12 1 0 -1.735591 2.621073 -0.414544 13 1 0 -1.269483 0.535709 -1.526233 14 1 0 0.476053 1.767491 -0.121757 15 1 0 0.126861 0.630918 1.183501 16 1 0 1.116550 -0.133605 -1.642131 17 1 0 0.806080 -1.280178 -0.356054 18 1 0 3.895917 0.780944 1.110053 19 1 0 2.260154 1.334531 1.273709 20 1 0 -2.006418 -2.140058 1.128370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5928816 0.6154999 0.5488257 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.9535704316 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.740971624 A.U. after 12 cycles Convg = 0.4273D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001094413 RMS 0.000265375 Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.85D+00 RLast= 1.06D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00082 0.00245 0.00606 0.00771 0.01413 Eigenvalues --- 0.02252 0.03076 0.03246 0.03562 0.03732 Eigenvalues --- 0.03945 0.04351 0.04543 0.04722 0.05182 Eigenvalues --- 0.05262 0.05533 0.07271 0.08570 0.10505 Eigenvalues --- 0.12441 0.13472 0.15964 0.16000 0.16056 Eigenvalues --- 0.16159 0.17297 0.18566 0.20030 0.22237 Eigenvalues --- 0.23760 0.24212 0.25009 0.26558 0.27133 Eigenvalues --- 0.30075 0.31078 0.34206 0.34292 0.34347 Eigenvalues --- 0.34422 0.34509 0.36085 0.38575 0.39108 Eigenvalues --- 0.43915 0.44000 0.58622 0.61396 0.66233 Eigenvalues --- 0.74315 0.94563 0.95065 1.078941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 4.39457 -2.59666 -0.45825 -0.38794 0.11965 DIIS coeff's: 0.08688 -0.18246 0.02421 Cosine: 0.690 > 0.500 Length: 1.436 GDIIS step was calculated using 8 of the last 8 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.08757806 RMS(Int)= 0.00542817 Iteration 2 RMS(Cart)= 0.00747993 RMS(Int)= 0.00040302 Iteration 3 RMS(Cart)= 0.00004669 RMS(Int)= 0.00040199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040199 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78082 0.00036 -0.00735 -0.00057 -0.00791 2.77291 R2 1.92632 -0.00005 -0.00018 -0.00023 -0.00041 1.92591 R3 1.92578 -0.00008 -0.00038 -0.00041 -0.00078 1.92499 R4 2.89240 -0.00027 -0.00335 -0.00167 -0.00502 2.88739 R5 2.90211 -0.00044 0.00552 0.00068 0.00620 2.90831 R6 2.08921 0.00032 0.00116 0.00271 0.00387 2.09308 R7 2.28989 -0.00042 -0.00386 -0.00082 -0.00468 2.28521 R8 2.55380 -0.00090 0.01217 0.00216 0.01433 2.56814 R9 2.89917 -0.00027 -0.00096 -0.00024 -0.00119 2.89798 R10 2.07747 0.00000 -0.00101 -0.00058 -0.00158 2.07588 R11 2.07039 0.00002 0.00060 0.00028 0.00087 2.07126 R12 2.89346 0.00010 -0.00192 -0.00095 -0.00286 2.89059 R13 2.07391 -0.00001 -0.00103 -0.00023 -0.00127 2.07264 R14 2.06878 0.00024 -0.00047 0.00031 -0.00016 2.06862 R15 2.30970 0.00035 -0.00114 0.00128 0.00014 2.30984 R16 2.58323 0.00017 -0.00324 -0.00003 -0.00327 2.57996 R17 1.90744 0.00063 -0.00526 0.00100 -0.00426 1.90318 R18 1.90201 0.00073 -0.00494 0.00148 -0.00346 1.89855 R19 1.84508 0.00017 -0.00705 -0.00067 -0.00772 1.83736 A1 1.89458 -0.00002 0.00107 0.00086 0.00191 1.89649 A2 1.90287 0.00015 0.00020 0.00369 0.00388 1.90675 A3 1.86246 -0.00000 0.00357 0.00200 0.00553 1.86799 A4 1.83605 0.00024 0.00360 0.00379 0.00741 1.84346 A5 1.91681 0.00002 -0.00076 -0.00000 -0.00101 1.91581 A6 1.96758 0.00006 0.00256 -0.00281 -0.00043 1.96715 A7 2.02102 -0.00034 0.00359 0.00419 0.00775 2.02877 A8 1.82604 -0.00008 -0.00504 0.00023 -0.00467 1.82136 A9 1.89646 0.00010 -0.00322 -0.00523 -0.00872 1.88774 A10 2.13958 0.00050 0.00379 0.00170 0.00532 2.14491 A11 2.00186 -0.00038 -0.00454 0.00377 -0.00092 2.00094 A12 2.14164 -0.00012 0.00118 -0.00532 -0.00430 2.13733 A13 1.98916 -0.00056 0.00368 0.00206 0.00574 1.99490 A14 1.86278 0.00008 -0.00057 -0.00134 -0.00190 1.86088 A15 1.88849 0.00025 -0.00103 0.00020 -0.00080 1.88769 A16 1.90628 0.00033 -0.00173 -0.00061 -0.00240 1.90387 A17 1.94248 0.00001 0.00117 0.00053 0.00169 1.94418 A18 1.86934 -0.00009 -0.00185 -0.00111 -0.00300 1.86633 A19 2.05924 0.00011 -0.00211 0.00101 -0.00112 2.05813 A20 1.92394 -0.00005 0.00026 -0.00212 -0.00186 1.92208 A21 1.92798 -0.00003 -0.00061 0.00053 -0.00008 1.92790 A22 1.84312 -0.00002 -0.00291 -0.00053 -0.00346 1.83965 A23 1.84650 0.00000 0.00329 0.00204 0.00530 1.85180 A24 1.84996 -0.00002 0.00271 -0.00107 0.00159 1.85155 A25 2.10943 0.00011 -0.00119 -0.00098 -0.00217 2.10726 A26 2.04449 -0.00011 -0.00089 0.00134 0.00045 2.04494 A27 2.12926 -0.00000 0.00210 -0.00037 0.00172 2.13098 A28 2.05517 -0.00017 0.00276 -0.00107 -0.00049 2.05469 A29 2.15355 0.00012 -0.00501 -0.00125 -0.00843 2.14512 A30 2.07245 0.00003 -0.00073 -0.00077 -0.00371 2.06874 A31 1.85807 -0.00109 -0.00636 -0.00334 -0.00971 1.84836 D1 -0.90661 -0.00000 0.03670 0.03508 0.07185 -0.83477 D2 -3.09281 0.00025 0.03055 0.02760 0.05825 -3.03456 D3 1.07296 0.00006 0.03432 0.03619 0.07036 1.14332 D4 -2.92918 -0.00007 0.03179 0.03024 0.06209 -2.86709 D5 1.16780 0.00018 0.02564 0.02276 0.04849 1.21629 D6 -0.94961 -0.00001 0.02942 0.03135 0.06060 -0.88900 D7 1.05047 -0.00026 -0.10272 -0.08398 -0.18671 0.86375 D8 -2.07608 -0.00031 -0.11113 -0.09437 -0.20553 -2.28161 D9 -3.11315 -0.00027 -0.09903 -0.07864 -0.17763 2.99240 D10 0.04349 -0.00033 -0.10744 -0.08903 -0.19645 -0.15296 D11 -1.02641 -0.00039 -0.10477 -0.08262 -0.18741 -1.21381 D12 2.13023 -0.00045 -0.11318 -0.09301 -0.20622 1.92401 D13 -2.93951 -0.00020 0.03438 0.03354 0.06787 -2.87164 D14 -0.83369 -0.00007 0.03394 0.03310 0.06704 -0.76665 D15 1.17292 -0.00001 0.03101 0.03124 0.06222 1.23514 D16 1.26793 -0.00029 0.02786 0.02576 0.05361 1.32154 D17 -2.90943 -0.00016 0.02743 0.02533 0.05278 -2.85665 D18 -0.90283 -0.00011 0.02449 0.02347 0.04796 -0.85486 D19 -0.77996 -0.00005 0.03441 0.02659 0.06100 -0.71895 D20 1.32587 0.00008 0.03398 0.02616 0.06017 1.38604 D21 -2.95071 0.00014 0.03104 0.02430 0.05536 -2.89535 D22 3.12583 0.00011 0.01175 0.01273 0.02445 -3.13290 D23 -0.00069 0.00005 0.00336 0.00226 0.00564 0.00494 D24 3.10529 -0.00000 -0.01324 -0.01896 -0.03220 3.07308 D25 0.98707 -0.00003 -0.00789 -0.01720 -0.02509 0.96198 D26 -1.05162 0.00005 -0.01094 -0.01493 -0.02587 -1.07749 D27 1.02395 0.00003 -0.01367 -0.01815 -0.03180 0.99215 D28 -1.09426 0.00000 -0.00832 -0.01640 -0.02469 -1.11895 D29 -3.13295 0.00008 -0.01137 -0.01413 -0.02547 3.12476 D30 -1.03640 -0.00008 -0.01086 -0.01673 -0.02761 -1.06401 D31 3.12857 -0.00011 -0.00550 -0.01498 -0.02050 3.10807 D32 1.08988 -0.00003 -0.00855 -0.01271 -0.02128 1.06860 D33 -3.10720 0.00020 0.05185 0.05147 0.10332 -3.00388 D34 0.03369 0.00012 0.05651 0.04332 0.09983 0.13352 D35 -0.94801 0.00020 0.04835 0.04892 0.09725 -0.85076 D36 2.19288 0.00012 0.05302 0.04077 0.09376 2.28664 D37 1.00861 0.00017 0.05141 0.04835 0.09978 1.10839 D38 -2.13368 0.00008 0.05607 0.04020 0.09629 -2.03739 D39 3.11892 -0.00013 -0.02640 -0.01829 -0.04451 3.07441 D40 0.04640 0.00026 0.03780 0.03475 0.07238 0.11878 D41 -0.02339 -0.00022 -0.02169 -0.02654 -0.04805 -0.07144 D42 -3.09590 0.00017 0.04251 0.02650 0.06884 -3.02707 Item Value Threshold Converged? Maximum Force 0.001094 0.002500 YES RMS Force 0.000265 0.001667 YES Maximum Displacement 0.441429 0.010000 NO RMS Displacement 0.087668 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467360 0.000000 3 C 2.386482 1.527939 0.000000 4 O 2.796325 2.409129 1.209282 0.000000 5 C 2.459520 1.539013 2.604329 3.730660 0.000000 6 C 3.832760 2.581224 3.314252 4.464476 1.533543 7 C 5.061778 3.986145 4.738048 5.922873 2.624582 8 O 6.143992 4.969972 5.627060 6.774490 3.743147 9 N 5.182551 4.411997 5.247990 6.447199 2.879605 10 O 3.464040 2.431718 1.359001 2.252404 2.786044 11 H 1.019146 2.036861 2.459994 2.391979 3.341447 12 H 1.018663 2.043616 3.274023 3.692271 2.730395 13 H 2.152863 1.107609 2.097771 2.732983 2.158215 14 H 2.537947 2.131298 3.485654 4.498599 1.098511 15 H 2.773708 2.149703 2.760993 3.890551 1.096065 16 H 4.054161 2.801614 3.674600 4.687359 2.170773 17 H 4.245787 2.856022 3.053307 4.170196 2.173402 18 H 6.157615 5.419021 6.225751 7.429202 3.885583 19 H 4.571861 4.015382 4.862230 6.031140 2.503394 20 H 4.136427 3.243348 1.875196 2.276061 3.752661 6 7 8 9 10 6 C 0.000000 7 C 1.529636 0.000000 8 O 2.396881 1.222316 0.000000 9 N 2.471977 1.365256 2.265252 0.000000 10 O 3.108935 4.318566 5.125566 4.838720 0.000000 11 H 4.595047 5.929300 6.960545 6.146802 3.724932 12 H 4.040541 5.147632 6.203828 5.216939 4.329431 13 H 2.678417 4.143559 4.943624 4.816300 3.034390 14 H 2.158717 2.859471 3.980677 2.835744 3.850642 15 H 2.186172 2.924002 4.103043 2.818451 2.624641 16 H 1.096794 2.105715 2.595808 3.202167 3.734793 17 H 1.094667 2.113481 2.695462 3.124980 2.500129 18 H 3.388178 2.039011 2.488383 1.007120 5.734247 19 H 2.663288 2.088923 3.174178 1.004670 4.538028 20 H 4.022264 5.193095 5.919104 5.728116 0.972288 11 12 13 14 15 11 H 0.000000 12 H 1.638402 0.000000 13 H 2.468067 2.388883 0.000000 14 H 3.517374 2.398614 2.577145 0.000000 15 H 3.648472 3.231375 3.045070 1.763361 0.000000 16 H 4.719672 4.094628 2.448894 2.521523 3.089077 17 H 4.867862 4.663028 2.975648 3.071807 2.539607 18 H 7.133035 6.155544 5.804780 3.778769 3.759546 19 H 5.558337 4.642504 4.610609 2.394204 2.189215 20 H 4.206956 5.066274 3.770325 4.806158 3.532357 16 17 18 19 20 16 H 0.000000 17 H 1.751167 0.000000 18 H 4.039693 3.955080 0.000000 19 H 3.508767 3.328718 1.729216 0.000000 20 H 4.597122 3.293068 6.586206 5.431454 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.058922 1.789985 0.003678 2 6 0 -1.289291 0.613154 -0.415703 3 6 0 -2.103507 -0.595761 0.042744 4 8 0 -3.285160 -0.716090 -0.184364 5 6 0 0.147798 0.710828 0.126326 6 6 0 1.140479 -0.248982 -0.540833 7 6 0 2.611108 -0.157973 -0.130035 8 8 0 3.467091 -0.794111 -0.727259 9 7 0 2.915828 0.661441 0.918598 10 8 0 -1.392798 -1.532046 0.724761 11 1 0 -3.030562 1.660562 -0.275293 12 1 0 -1.713420 2.610864 -0.490750 13 1 0 -1.236403 0.507026 -1.516947 14 1 0 0.478176 1.744585 -0.043738 15 1 0 0.114452 0.560790 1.211561 16 1 0 1.132230 -0.104785 -1.628076 17 1 0 0.841424 -1.288125 -0.370410 18 1 0 3.871958 0.682523 1.234293 19 1 0 2.215534 1.114756 1.478469 20 1 0 -2.024319 -2.237794 0.944861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6463757 0.6074019 0.5436515 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.5759458068 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.741362559 A.U. after 15 cycles Convg = 0.4650D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005256788 RMS 0.000979617 Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00042 0.00244 0.00606 0.00774 0.01414 Eigenvalues --- 0.02302 0.03151 0.03251 0.03538 0.03738 Eigenvalues --- 0.03945 0.04293 0.04488 0.04722 0.05211 Eigenvalues --- 0.05265 0.05548 0.07244 0.08629 0.10492 Eigenvalues --- 0.12483 0.13470 0.15970 0.16000 0.16070 Eigenvalues --- 0.16164 0.17237 0.18692 0.20425 0.22252 Eigenvalues --- 0.23828 0.24264 0.25058 0.26735 0.27135 Eigenvalues --- 0.30084 0.31441 0.34215 0.34311 0.34355 Eigenvalues --- 0.34423 0.34502 0.36320 0.38604 0.39243 Eigenvalues --- 0.43915 0.44002 0.58634 0.61392 0.66176 Eigenvalues --- 0.74311 0.94363 0.98178 1.334721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.439 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09206181 RMS(Int)= 0.00716579 Iteration 2 RMS(Cart)= 0.01001497 RMS(Int)= 0.00041338 Iteration 3 RMS(Cart)= 0.00010823 RMS(Int)= 0.00040693 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00040693 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77291 0.00138 0.00000 -0.00558 -0.00558 2.76733 R2 1.92591 -0.00018 0.00000 -0.00078 -0.00078 1.92513 R3 1.92499 -0.00018 0.00000 -0.00113 -0.00113 1.92386 R4 2.88739 0.00037 0.00000 -0.00392 -0.00392 2.88347 R5 2.90831 -0.00102 0.00000 0.00532 0.00532 2.91364 R6 2.09308 0.00023 0.00000 0.00414 0.00414 2.09721 R7 2.28521 0.00275 0.00000 -0.00177 -0.00177 2.28345 R8 2.56814 -0.00526 0.00000 0.00861 0.00861 2.57675 R9 2.89798 0.00021 0.00000 -0.00036 -0.00036 2.89761 R10 2.07588 -0.00006 0.00000 -0.00194 -0.00194 2.07394 R11 2.07126 0.00018 0.00000 0.00144 0.00144 2.07270 R12 2.89059 0.00084 0.00000 -0.00178 -0.00178 2.88881 R13 2.07264 0.00012 0.00000 -0.00096 -0.00096 2.07168 R14 2.06862 0.00044 0.00000 0.00050 0.00050 2.06912 R15 2.30984 0.00073 0.00000 0.00039 0.00039 2.31023 R16 2.57996 0.00227 0.00000 -0.00030 -0.00030 2.57966 R17 1.90318 0.00284 0.00000 -0.00040 -0.00040 1.90278 R18 1.89855 0.00274 0.00000 0.00028 0.00028 1.89884 R19 1.83736 0.00404 0.00000 -0.00290 -0.00290 1.83446 A1 1.89649 -0.00003 0.00000 0.00166 0.00165 1.89814 A2 1.90675 0.00010 0.00000 0.00396 0.00395 1.91070 A3 1.86799 0.00001 0.00000 0.00630 0.00628 1.87427 A4 1.84346 0.00082 0.00000 0.01011 0.01010 1.85356 A5 1.91581 0.00035 0.00000 0.00014 0.00012 1.91593 A6 1.96715 -0.00010 0.00000 0.00254 0.00255 1.96969 A7 2.02877 -0.00160 0.00000 0.00031 0.00028 2.02905 A8 1.82136 0.00012 0.00000 -0.00576 -0.00579 1.81558 A9 1.88774 0.00037 0.00000 -0.00709 -0.00710 1.88064 A10 2.14491 0.00097 0.00000 0.00938 0.00932 2.15423 A11 2.00094 -0.00102 0.00000 -0.00449 -0.00455 1.99639 A12 2.13733 0.00005 0.00000 -0.00496 -0.00502 2.13231 A13 1.99490 -0.00078 0.00000 0.00579 0.00578 2.00068 A14 1.86088 0.00014 0.00000 -0.00174 -0.00174 1.85914 A15 1.88769 0.00020 0.00000 -0.00072 -0.00074 1.88695 A16 1.90387 0.00048 0.00000 -0.00152 -0.00151 1.90236 A17 1.94418 0.00014 0.00000 0.00188 0.00187 1.94605 A18 1.86633 -0.00015 0.00000 -0.00451 -0.00452 1.86182 A19 2.05813 0.00001 0.00000 -0.00322 -0.00323 2.05490 A20 1.92208 0.00015 0.00000 -0.00020 -0.00021 1.92187 A21 1.92790 -0.00007 0.00000 0.00056 0.00056 1.92846 A22 1.83965 -0.00007 0.00000 -0.00402 -0.00403 1.83562 A23 1.85180 0.00012 0.00000 0.00720 0.00721 1.85901 A24 1.85155 -0.00014 0.00000 -0.00007 -0.00006 1.85149 A25 2.10726 0.00065 0.00000 0.00098 0.00097 2.10823 A26 2.04494 -0.00018 0.00000 -0.00100 -0.00101 2.04392 A27 2.13098 -0.00047 0.00000 0.00005 0.00004 2.13102 A28 2.05469 -0.00052 0.00000 -0.00544 -0.00763 2.04705 A29 2.14512 0.00051 0.00000 -0.00827 -0.01045 2.13466 A30 2.06874 -0.00003 0.00000 -0.00603 -0.00832 2.06042 A31 1.84836 0.00027 0.00000 -0.00708 -0.00708 1.84129 D1 -0.83477 -0.00049 0.00000 0.07704 0.07705 -0.75771 D2 -3.03456 0.00073 0.00000 0.07003 0.07003 -2.96454 D3 1.14332 0.00008 0.00000 0.07726 0.07728 1.22060 D4 -2.86709 -0.00054 0.00000 0.06641 0.06641 -2.80069 D5 1.21629 0.00068 0.00000 0.05940 0.05938 1.27568 D6 -0.88900 0.00003 0.00000 0.06663 0.06663 -0.82237 D7 0.86375 -0.00010 0.00000 -0.20126 -0.20125 0.66250 D8 -2.28161 -0.00038 0.00000 -0.22158 -0.22162 -2.50323 D9 2.99240 -0.00005 0.00000 -0.19325 -0.19322 2.79918 D10 -0.15296 -0.00033 0.00000 -0.21357 -0.21359 -0.36655 D11 -1.21381 -0.00041 0.00000 -0.20600 -0.20596 -1.41978 D12 1.92401 -0.00069 0.00000 -0.22632 -0.22633 1.69768 D13 -2.87164 -0.00028 0.00000 0.06417 0.06417 -2.80748 D14 -0.76665 -0.00006 0.00000 0.06460 0.06459 -0.70206 D15 1.23514 -0.00007 0.00000 0.05816 0.05816 1.29329 D16 1.32154 -0.00051 0.00000 0.05057 0.05058 1.37211 D17 -2.85665 -0.00029 0.00000 0.05099 0.05100 -2.80566 D18 -0.85486 -0.00030 0.00000 0.04456 0.04456 -0.81030 D19 -0.71895 0.00006 0.00000 0.06282 0.06282 -0.65613 D20 1.38604 0.00028 0.00000 0.06324 0.06324 1.44928 D21 -2.89535 0.00027 0.00000 0.05681 0.05681 -2.83855 D22 -3.13290 0.00026 0.00000 0.02801 0.02793 -3.10496 D23 0.00494 -0.00002 0.00000 0.00782 0.00789 0.01283 D24 3.07308 0.00002 0.00000 -0.03385 -0.03386 3.03923 D25 0.96198 -0.00000 0.00000 -0.02584 -0.02585 0.93613 D26 -1.07749 0.00013 0.00000 -0.02598 -0.02599 -1.10348 D27 0.99215 0.00001 0.00000 -0.03431 -0.03431 0.95785 D28 -1.11895 -0.00002 0.00000 -0.02630 -0.02630 -1.14525 D29 3.12476 0.00011 0.00000 -0.02644 -0.02644 3.09833 D30 -1.06401 -0.00019 0.00000 -0.02893 -0.02893 -1.09294 D31 3.10807 -0.00022 0.00000 -0.02092 -0.02092 3.08715 D32 1.06860 -0.00008 0.00000 -0.02106 -0.02106 1.04754 D33 -3.00388 0.00008 0.00000 0.10728 0.10728 -2.89661 D34 0.13352 0.00011 0.00000 0.11577 0.11576 0.24928 D35 -0.85076 0.00022 0.00000 0.10156 0.10157 -0.74919 D36 2.28664 0.00024 0.00000 0.11004 0.11005 2.39669 D37 1.10839 0.00007 0.00000 0.10277 0.10277 1.21116 D38 -2.03739 0.00010 0.00000 0.11126 0.11125 -1.92614 D39 3.07441 -0.00017 0.00000 -0.05486 -0.05456 3.01984 D40 0.11878 0.00008 0.00000 0.06984 0.06955 0.18833 D41 -0.07144 -0.00014 0.00000 -0.04625 -0.04596 -0.11740 D42 -3.02707 0.00011 0.00000 0.07845 0.07815 -2.94891 Item Value Threshold Converged? Maximum Force 0.005257 0.002500 NO RMS Force 0.000980 0.001667 YES Maximum Displacement 0.454090 0.010000 NO RMS Displacement 0.094086 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464409 0.000000 3 C 2.391580 1.525866 0.000000 4 O 2.742055 2.412429 1.208347 0.000000 5 C 2.459572 1.541830 2.605193 3.716672 0.000000 6 C 3.825388 2.588241 3.349412 4.531936 1.533350 7 C 5.044221 3.988105 4.775064 5.976917 2.621061 8 O 6.104396 4.965314 5.693430 6.880788 3.733182 9 N 5.191459 4.420822 5.245839 6.425684 2.885614 10 O 3.544297 2.430136 1.363560 2.252564 2.815296 11 H 1.018735 2.035107 2.437668 2.309476 3.338239 12 H 1.018064 2.043294 3.269576 3.640990 2.761172 13 H 2.153743 1.109798 2.093009 2.811330 2.156937 14 H 2.512259 2.131682 3.477627 4.466804 1.097483 15 H 2.802658 2.152171 2.745074 3.818172 1.096825 16 H 4.022015 2.798334 3.703367 4.782866 2.170068 17 H 4.264250 2.875912 3.112888 4.277257 2.173837 18 H 6.169793 5.427717 6.221487 7.403701 3.891877 19 H 4.636431 4.042390 4.817021 5.944560 2.533540 20 H 4.199944 3.237356 1.873243 2.268071 3.772114 6 7 8 9 10 6 C 0.000000 7 C 1.528695 0.000000 8 O 2.396859 1.222521 0.000000 9 N 2.470265 1.365099 2.265313 0.000000 10 O 3.093603 4.346422 5.173435 4.860082 0.000000 11 H 4.597028 5.920270 6.938563 6.149523 3.758794 12 H 4.033554 5.135035 6.139441 5.275650 4.386213 13 H 2.659321 4.121247 4.897634 4.824152 2.932443 14 H 2.156670 2.839529 3.931209 2.859909 3.882010 15 H 2.187917 2.933908 4.125585 2.808007 2.710100 16 H 1.096284 2.101439 2.560465 3.229351 3.666509 17 H 1.094931 2.118329 2.740245 3.086650 2.469337 18 H 3.381846 2.034132 2.482913 1.006910 5.753053 19 H 2.656280 2.083116 3.167299 1.004821 4.511833 20 H 4.026512 5.237383 6.003017 5.742235 0.970753 11 12 13 14 15 11 H 0.000000 12 H 1.641384 0.000000 13 H 2.498250 2.371896 0.000000 14 H 3.504925 2.425038 2.600158 0.000000 15 H 3.647054 3.306602 3.039905 1.760191 0.000000 16 H 4.711884 4.046496 2.421860 2.529163 3.089670 17 H 4.889308 4.672392 2.956756 3.070205 2.534469 18 H 7.137902 6.220708 5.811091 3.805286 3.752079 19 H 5.596753 4.805932 4.654154 2.512214 2.152033 20 H 4.223111 5.106229 3.684530 4.825135 3.585853 16 17 18 19 20 16 H 0.000000 17 H 1.750931 0.000000 18 H 4.062431 3.908420 0.000000 19 H 3.558052 3.238055 1.724870 0.000000 20 H 4.557799 3.297230 6.597742 5.374422 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.030765 1.806270 -0.036521 2 6 0 -1.283394 0.604493 -0.412900 3 6 0 -2.126448 -0.582001 0.045098 4 8 0 -3.332663 -0.606968 -0.022168 5 6 0 0.148807 0.682378 0.152763 6 6 0 1.156737 -0.250665 -0.528904 7 6 0 2.624715 -0.133814 -0.118666 8 8 0 3.505120 -0.653740 -0.788829 9 7 0 2.898305 0.566310 1.020838 10 8 0 -1.403480 -1.638135 0.515410 11 1 0 -3.013037 1.667035 -0.267987 12 1 0 -1.698503 2.597871 -0.583718 13 1 0 -1.206353 0.471373 -1.511988 14 1 0 0.479324 1.720906 0.023584 15 1 0 0.099123 0.500003 1.233178 16 1 0 1.147912 -0.087770 -1.612982 17 1 0 0.873550 -1.297398 -0.377147 18 1 0 3.848898 0.554841 1.352667 19 1 0 2.178358 0.855559 1.659333 20 1 0 -2.056372 -2.322086 0.735192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6780950 0.6010926 0.5399653 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.1234544051 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.741696934 A.U. after 13 cycles Convg = 0.8223D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007473906 RMS 0.001341389 Step number 10 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 6.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00055 0.00252 0.00578 0.00772 0.01415 Eigenvalues --- 0.02398 0.03253 0.03362 0.03508 0.03763 Eigenvalues --- 0.03947 0.04255 0.04442 0.04709 0.05218 Eigenvalues --- 0.05265 0.05498 0.07202 0.08694 0.10461 Eigenvalues --- 0.12523 0.13468 0.15968 0.16006 0.16036 Eigenvalues --- 0.16108 0.17119 0.18751 0.20574 0.22205 Eigenvalues --- 0.23696 0.24167 0.25052 0.26861 0.27158 Eigenvalues --- 0.30032 0.31205 0.34147 0.34294 0.34388 Eigenvalues --- 0.34430 0.34522 0.35591 0.38598 0.38884 Eigenvalues --- 0.43912 0.43998 0.58645 0.61390 0.65697 Eigenvalues --- 0.74368 0.93131 0.96792 1.123171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.420 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05815010 RMS(Int)= 0.00254888 Iteration 2 RMS(Cart)= 0.00361097 RMS(Int)= 0.00013754 Iteration 3 RMS(Cart)= 0.00001149 RMS(Int)= 0.00013737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013737 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76733 0.00124 0.00000 -0.00250 -0.00250 2.76483 R2 1.92513 -0.00014 0.00000 -0.00064 -0.00064 1.92449 R3 1.92386 -0.00014 0.00000 -0.00089 -0.00089 1.92298 R4 2.88347 0.00049 0.00000 -0.00168 -0.00168 2.88179 R5 2.91364 -0.00090 0.00000 0.00385 0.00385 2.91749 R6 2.09721 -0.00022 0.00000 0.00159 0.00159 2.09881 R7 2.28345 0.00393 0.00000 0.00178 0.00178 2.28522 R8 2.57675 -0.00747 0.00000 -0.00279 -0.00279 2.57396 R9 2.89761 0.00048 0.00000 0.00062 0.00062 2.89824 R10 2.07394 -0.00001 0.00000 -0.00122 -0.00122 2.07272 R11 2.07270 0.00015 0.00000 0.00113 0.00113 2.07383 R12 2.88881 0.00111 0.00000 -0.00023 -0.00023 2.88858 R13 2.07168 0.00019 0.00000 -0.00014 -0.00014 2.07154 R14 2.06912 0.00044 0.00000 0.00067 0.00067 2.06979 R15 2.31023 0.00049 0.00000 0.00017 0.00017 2.31040 R16 2.57966 0.00368 0.00000 0.00409 0.00409 2.58376 R17 1.90278 0.00341 0.00000 0.00371 0.00371 1.90649 R18 1.89884 0.00313 0.00000 0.00391 0.00391 1.90275 R19 1.83446 0.00545 0.00000 0.00323 0.00323 1.83769 A1 1.89814 0.00029 0.00000 0.00371 0.00370 1.90184 A2 1.91070 0.00006 0.00000 0.00307 0.00305 1.91376 A3 1.87427 -0.00004 0.00000 0.00556 0.00553 1.87980 A4 1.85356 0.00134 0.00000 0.01002 0.01002 1.86358 A5 1.91593 0.00036 0.00000 -0.00043 -0.00041 1.91552 A6 1.96969 -0.00019 0.00000 0.00519 0.00519 1.97488 A7 2.02905 -0.00237 0.00000 -0.00860 -0.00861 2.02044 A8 1.81558 0.00024 0.00000 -0.00356 -0.00362 1.81195 A9 1.88064 0.00056 0.00000 -0.00241 -0.00245 1.87820 A10 2.15423 0.00135 0.00000 0.01126 0.01124 2.16547 A11 1.99639 -0.00192 0.00000 -0.00963 -0.00965 1.98673 A12 2.13231 0.00055 0.00000 -0.00190 -0.00192 2.13039 A13 2.00068 -0.00097 0.00000 0.00322 0.00321 2.00389 A14 1.85914 0.00013 0.00000 -0.00174 -0.00174 1.85740 A15 1.88695 0.00025 0.00000 0.00071 0.00070 1.88765 A16 1.90236 0.00067 0.00000 0.00122 0.00122 1.90358 A17 1.94605 0.00018 0.00000 0.00102 0.00101 1.94706 A18 1.86182 -0.00023 0.00000 -0.00519 -0.00519 1.85662 A19 2.05490 -0.00004 0.00000 -0.00469 -0.00469 2.05021 A20 1.92187 0.00012 0.00000 0.00138 0.00138 1.92324 A21 1.92846 -0.00005 0.00000 0.00103 0.00103 1.92949 A22 1.83562 0.00007 0.00000 -0.00021 -0.00021 1.83541 A23 1.85901 0.00003 0.00000 0.00398 0.00399 1.86300 A24 1.85149 -0.00015 0.00000 -0.00127 -0.00127 1.85022 A25 2.10823 0.00079 0.00000 0.00379 0.00378 2.11201 A26 2.04392 -0.00009 0.00000 -0.00212 -0.00213 2.04179 A27 2.13102 -0.00070 0.00000 -0.00164 -0.00165 2.12937 A28 2.04705 -0.00052 0.00000 -0.00823 -0.00896 2.03810 A29 2.13466 0.00066 0.00000 -0.00453 -0.00526 2.12941 A30 2.06042 -0.00007 0.00000 -0.00629 -0.00707 2.05334 A31 1.84129 0.00119 0.00000 -0.00264 -0.00264 1.83864 D1 -0.75771 -0.00079 0.00000 0.05172 0.05172 -0.70600 D2 -2.96454 0.00103 0.00000 0.05597 0.05597 -2.90856 D3 1.22060 0.00019 0.00000 0.05591 0.05593 1.27653 D4 -2.80069 -0.00093 0.00000 0.04121 0.04119 -2.75949 D5 1.27568 0.00088 0.00000 0.04546 0.04545 1.32112 D6 -0.82237 0.00005 0.00000 0.04540 0.04540 -0.77697 D7 0.66250 0.00016 0.00000 -0.12865 -0.12863 0.53387 D8 -2.50323 -0.00022 0.00000 -0.14104 -0.14105 -2.64427 D9 2.79918 0.00009 0.00000 -0.12716 -0.12717 2.67201 D10 -0.36655 -0.00029 0.00000 -0.13955 -0.13958 -0.50613 D11 -1.41978 -0.00034 0.00000 -0.13735 -0.13732 -1.55710 D12 1.69768 -0.00073 0.00000 -0.14974 -0.14974 1.54794 D13 -2.80748 -0.00034 0.00000 0.02208 0.02208 -2.78540 D14 -0.70206 -0.00000 0.00000 0.02436 0.02436 -0.67770 D15 1.29329 -0.00008 0.00000 0.01785 0.01785 1.31115 D16 1.37211 -0.00072 0.00000 0.01527 0.01528 1.38739 D17 -2.80566 -0.00037 0.00000 0.01756 0.01756 -2.78810 D18 -0.81030 -0.00046 0.00000 0.01105 0.01105 -0.79925 D19 -0.65613 0.00000 0.00000 0.02664 0.02664 -0.62949 D20 1.44928 0.00034 0.00000 0.02893 0.02892 1.47821 D21 -2.83855 0.00026 0.00000 0.02242 0.02241 -2.81613 D22 -3.10496 0.00022 0.00000 0.01709 0.01705 -3.08791 D23 0.01283 -0.00014 0.00000 0.00509 0.00513 0.01796 D24 3.03923 0.00009 0.00000 -0.03754 -0.03754 3.00168 D25 0.93613 -0.00008 0.00000 -0.03495 -0.03495 0.90117 D26 -1.10348 0.00006 0.00000 -0.03485 -0.03485 -1.13833 D27 0.95785 0.00007 0.00000 -0.03830 -0.03830 0.91955 D28 -1.14525 -0.00010 0.00000 -0.03571 -0.03571 -1.18096 D29 3.09833 0.00005 0.00000 -0.03560 -0.03560 3.06272 D30 -1.09294 -0.00017 0.00000 -0.03329 -0.03329 -1.12622 D31 3.08715 -0.00034 0.00000 -0.03070 -0.03070 3.05646 D32 1.04754 -0.00020 0.00000 -0.03059 -0.03059 1.01695 D33 -2.89661 0.00020 0.00000 0.07828 0.07829 -2.81832 D34 0.24928 -0.00018 0.00000 0.06984 0.06983 0.31911 D35 -0.74919 0.00039 0.00000 0.07680 0.07681 -0.67238 D36 2.39669 0.00000 0.00000 0.06836 0.06835 2.46505 D37 1.21116 0.00026 0.00000 0.07694 0.07695 1.28811 D38 -1.92614 -0.00012 0.00000 0.06850 0.06849 -1.85764 D39 3.01984 0.00018 0.00000 -0.02748 -0.02737 2.99248 D40 0.18833 -0.00005 0.00000 0.04367 0.04354 0.23187 D41 -0.11740 -0.00021 0.00000 -0.03606 -0.03593 -0.15332 D42 -2.94891 -0.00044 0.00000 0.03510 0.03498 -2.91393 Item Value Threshold Converged? Maximum Force 0.007474 0.002500 NO RMS Force 0.001341 0.001667 YES Maximum Displacement 0.256696 0.010000 NO RMS Displacement 0.058199 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463086 0.000000 3 C 2.398769 1.524975 0.000000 4 O 2.727467 2.419550 1.209288 0.000000 5 C 2.459842 1.543867 2.599168 3.698323 0.000000 6 C 3.823623 2.592902 3.354275 4.551475 1.533681 7 C 5.030941 3.987478 4.786311 5.989891 2.617518 8 O 6.073424 4.958173 5.719670 6.922625 3.723848 9 N 5.193464 4.426535 5.244671 6.401339 2.889091 10 O 3.580577 2.420608 1.362081 2.250863 2.828018 11 H 1.018396 2.036258 2.431267 2.286117 3.335437 12 H 1.017595 2.043878 3.269373 3.629670 2.785061 13 H 2.156835 1.110640 2.089993 2.868198 2.157478 14 H 2.502142 2.131667 3.469641 4.444062 1.096839 15 H 2.812784 2.154915 2.733484 3.760991 1.097421 16 H 4.008815 2.790369 3.691692 4.811377 2.171304 17 H 4.281028 2.897549 3.136962 4.321022 2.175140 18 H 6.175415 5.435363 6.223582 7.380922 3.897618 19 H 4.681560 4.068515 4.803924 5.893535 2.560387 20 H 4.233628 3.230458 1.871378 2.263129 3.778737 6 7 8 9 10 6 C 0.000000 7 C 1.528573 0.000000 8 O 2.399351 1.222609 0.000000 9 N 2.470365 1.367265 2.266284 0.000000 10 O 3.064640 4.359130 5.194217 4.891232 0.000000 11 H 4.601768 5.913392 6.921991 6.146799 3.769676 12 H 4.041712 5.130954 6.099417 5.307891 4.402422 13 H 2.654167 4.107708 4.869182 4.825833 2.851738 14 H 2.157381 2.820324 3.890315 2.861287 3.895330 15 H 2.189387 2.944589 4.142069 2.812980 2.774869 16 H 1.096209 2.101120 2.541937 3.247614 3.579307 17 H 1.095286 2.121497 2.775862 3.062930 2.436251 18 H 3.379398 2.032245 2.477869 1.008873 5.789721 19 H 2.655624 2.083880 3.166318 1.006891 4.532638 20 H 4.005845 5.254553 6.039560 5.765080 0.972461 11 12 13 14 15 11 H 0.000000 12 H 1.644060 0.000000 13 H 2.525123 2.364737 0.000000 14 H 3.500454 2.452695 2.611063 0.000000 15 H 3.635953 3.346741 3.039164 1.756746 0.000000 16 H 4.713651 4.038652 2.402686 2.545033 3.090877 17 H 4.910617 4.693580 2.969536 3.070609 2.526157 18 H 7.138292 6.256256 5.811760 3.808809 3.763253 19 H 5.622519 4.904740 4.681509 2.574046 2.156366 20 H 4.230970 5.120059 3.621747 4.833042 3.627290 16 17 18 19 20 16 H 0.000000 17 H 1.750320 0.000000 18 H 4.076349 3.880903 0.000000 19 H 3.588551 3.182450 1.724649 0.000000 20 H 4.486672 3.276516 6.626827 5.373097 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.010118 1.820347 -0.082278 2 6 0 -1.280110 0.598627 -0.421558 3 6 0 -2.135691 -0.571340 0.052475 4 8 0 -3.343906 -0.551792 0.099506 5 6 0 0.147900 0.665192 0.161436 6 6 0 1.159094 -0.277008 -0.503336 7 6 0 2.627564 -0.129459 -0.105391 8 8 0 3.519080 -0.585860 -0.806583 9 7 0 2.890822 0.536166 1.059535 10 8 0 -1.417023 -1.679817 0.384228 11 1 0 -3.000475 1.677654 -0.271918 12 1 0 -1.689311 2.585464 -0.671496 13 1 0 -1.188891 0.434161 -1.516158 14 1 0 0.486407 1.700820 0.035165 15 1 0 0.084204 0.490168 1.242937 16 1 0 1.142077 -0.143633 -1.591269 17 1 0 0.886807 -1.322446 -0.322862 18 1 0 3.844561 0.517707 1.387965 19 1 0 2.169397 0.742776 1.730868 20 1 0 -2.077463 -2.354588 0.617003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6848557 0.5996541 0.5389633 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.9976272231 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.741997827 A.U. after 13 cycles Convg = 0.4874D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005790408 RMS 0.000948464 Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 4.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.00252 0.00536 0.00773 0.01416 Eigenvalues --- 0.02475 0.03239 0.03465 0.03526 0.03771 Eigenvalues --- 0.03958 0.04227 0.04360 0.04684 0.05236 Eigenvalues --- 0.05292 0.05417 0.07069 0.08719 0.10444 Eigenvalues --- 0.12525 0.13452 0.15876 0.15984 0.16067 Eigenvalues --- 0.16096 0.17431 0.18615 0.19453 0.22005 Eigenvalues --- 0.23114 0.24105 0.24952 0.26115 0.27144 Eigenvalues --- 0.28753 0.30130 0.33997 0.34253 0.34353 Eigenvalues --- 0.34425 0.34614 0.35004 0.38136 0.38654 Eigenvalues --- 0.43911 0.43997 0.58674 0.61417 0.64629 Eigenvalues --- 0.70677 0.76766 0.94773 1.027811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.467 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03754922 RMS(Int)= 0.00111736 Iteration 2 RMS(Cart)= 0.00146481 RMS(Int)= 0.00002339 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00002335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002335 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76483 0.00044 0.00000 -0.00117 -0.00117 2.76367 R2 1.92449 -0.00008 0.00000 -0.00056 -0.00056 1.92393 R3 1.92298 -0.00010 0.00000 -0.00083 -0.00083 1.92215 R4 2.88179 0.00055 0.00000 0.00044 0.00044 2.88222 R5 2.91749 -0.00059 0.00000 0.00143 0.00143 2.91891 R6 2.09881 -0.00051 0.00000 -0.00145 -0.00145 2.09736 R7 2.28522 0.00250 0.00000 0.00380 0.00380 2.28903 R8 2.57396 -0.00579 0.00000 -0.01224 -0.01224 2.56172 R9 2.89824 0.00050 0.00000 0.00224 0.00224 2.90048 R10 2.07272 0.00012 0.00000 -0.00009 -0.00009 2.07263 R11 2.07383 0.00000 0.00000 0.00048 0.00048 2.07431 R12 2.88858 0.00090 0.00000 0.00146 0.00146 2.89004 R13 2.07154 0.00003 0.00000 -0.00015 -0.00015 2.07138 R14 2.06979 0.00025 0.00000 0.00085 0.00085 2.07064 R15 2.31040 -0.00003 0.00000 -0.00022 -0.00022 2.31017 R16 2.58376 0.00303 0.00000 0.00752 0.00752 2.59127 R17 1.90649 0.00196 0.00000 0.00546 0.00546 1.91196 R18 1.90275 0.00159 0.00000 0.00494 0.00494 1.90769 R19 1.83769 0.00385 0.00000 0.00718 0.00718 1.84486 A1 1.90184 0.00032 0.00000 0.00537 0.00536 1.90720 A2 1.91376 0.00010 0.00000 0.00309 0.00307 1.91683 A3 1.87980 -0.00011 0.00000 0.00383 0.00380 1.88359 A4 1.86358 0.00065 0.00000 0.00493 0.00487 1.86845 A5 1.91552 0.00027 0.00000 -0.00221 -0.00221 1.91331 A6 1.97488 -0.00014 0.00000 0.00639 0.00637 1.98125 A7 2.02044 -0.00149 0.00000 -0.01393 -0.01393 2.00651 A8 1.81195 0.00037 0.00000 0.00371 0.00368 1.81563 A9 1.87820 0.00030 0.00000 0.00155 0.00156 1.87976 A10 2.16547 0.00014 0.00000 0.00626 0.00626 2.17172 A11 1.98673 -0.00069 0.00000 -0.00738 -0.00738 1.97936 A12 2.13039 0.00054 0.00000 0.00104 0.00104 2.13143 A13 2.00389 -0.00039 0.00000 0.00221 0.00221 2.00610 A14 1.85740 -0.00000 0.00000 -0.00255 -0.00255 1.85485 A15 1.88765 -0.00003 0.00000 -0.00129 -0.00130 1.88635 A16 1.90358 0.00035 0.00000 0.00279 0.00279 1.90637 A17 1.94706 0.00014 0.00000 0.00123 0.00123 1.94829 A18 1.85662 -0.00006 0.00000 -0.00296 -0.00296 1.85366 A19 2.05021 -0.00006 0.00000 -0.00511 -0.00511 2.04510 A20 1.92324 0.00010 0.00000 0.00228 0.00228 1.92553 A21 1.92949 -0.00014 0.00000 -0.00064 -0.00064 1.92885 A22 1.83541 0.00006 0.00000 0.00192 0.00192 1.83734 A23 1.86300 0.00013 0.00000 0.00396 0.00396 1.86695 A24 1.85022 -0.00009 0.00000 -0.00211 -0.00211 1.84811 A25 2.11201 0.00065 0.00000 0.00633 0.00633 2.11834 A26 2.04179 -0.00005 0.00000 -0.00262 -0.00263 2.03917 A27 2.12937 -0.00060 0.00000 -0.00369 -0.00370 2.12568 A28 2.03810 -0.00012 0.00000 -0.00509 -0.00520 2.03290 A29 2.12941 0.00028 0.00000 -0.00104 -0.00115 2.12826 A30 2.05334 -0.00001 0.00000 -0.00296 -0.00308 2.05026 A31 1.83864 0.00167 0.00000 0.00779 0.00779 1.84644 D1 -0.70600 -0.00056 0.00000 0.03241 0.03240 -0.67360 D2 -2.90856 0.00068 0.00000 0.04778 0.04780 -2.86077 D3 1.27653 0.00020 0.00000 0.04311 0.04313 1.31966 D4 -2.75949 -0.00066 0.00000 0.02287 0.02285 -2.73665 D5 1.32112 0.00058 0.00000 0.03825 0.03825 1.35937 D6 -0.77697 0.00010 0.00000 0.03358 0.03358 -0.74339 D7 0.53387 0.00013 0.00000 -0.07609 -0.07608 0.45779 D8 -2.64427 -0.00005 0.00000 -0.07846 -0.07845 -2.72272 D9 2.67201 -0.00001 0.00000 -0.08444 -0.08444 2.58757 D10 -0.50613 -0.00019 0.00000 -0.08680 -0.08681 -0.59294 D11 -1.55710 -0.00019 0.00000 -0.08743 -0.08743 -1.64453 D12 1.54794 -0.00037 0.00000 -0.08979 -0.08980 1.45814 D13 -2.78540 -0.00026 0.00000 -0.00981 -0.00979 -2.79519 D14 -0.67770 -0.00005 0.00000 -0.00675 -0.00673 -0.68443 D15 1.31115 -0.00014 0.00000 -0.01201 -0.01199 1.29916 D16 1.38739 -0.00027 0.00000 -0.00473 -0.00475 1.38265 D17 -2.78810 -0.00007 0.00000 -0.00167 -0.00168 -2.78978 D18 -0.79925 -0.00016 0.00000 -0.00693 -0.00694 -0.80619 D19 -0.62949 -0.00007 0.00000 -0.00233 -0.00233 -0.63182 D20 1.47821 0.00013 0.00000 0.00073 0.00073 1.47894 D21 -2.81613 0.00004 0.00000 -0.00453 -0.00453 -2.82066 D22 -3.08791 -0.00002 0.00000 0.00208 0.00208 -3.08583 D23 0.01796 -0.00021 0.00000 -0.00010 -0.00010 0.01786 D24 3.00168 0.00008 0.00000 -0.01998 -0.01998 2.98170 D25 0.90117 -0.00004 0.00000 -0.02069 -0.02069 0.88049 D26 -1.13833 0.00009 0.00000 -0.01910 -0.01910 -1.15743 D27 0.91955 0.00008 0.00000 -0.02018 -0.02018 0.89937 D28 -1.18096 -0.00003 0.00000 -0.02089 -0.02089 -1.20185 D29 3.06272 0.00009 0.00000 -0.01929 -0.01929 3.04343 D30 -1.12622 -0.00015 0.00000 -0.01901 -0.01901 -1.14523 D31 3.05646 -0.00026 0.00000 -0.01971 -0.01971 3.03674 D32 1.01695 -0.00014 0.00000 -0.01812 -0.01812 0.99883 D33 -2.81832 0.00001 0.00000 0.04745 0.04744 -2.77088 D34 0.31911 -0.00001 0.00000 0.05391 0.05392 0.37303 D35 -0.67238 0.00015 0.00000 0.04858 0.04857 -0.62381 D36 2.46505 0.00013 0.00000 0.05504 0.05505 2.52010 D37 1.28811 0.00013 0.00000 0.04870 0.04869 1.33681 D38 -1.85764 0.00011 0.00000 0.05516 0.05517 -1.80247 D39 2.99248 0.00015 0.00000 -0.01694 -0.01691 2.97557 D40 0.23187 -0.00028 0.00000 0.01038 0.01038 0.24224 D41 -0.15332 0.00013 0.00000 -0.01038 -0.01037 -0.16370 D42 -2.91393 -0.00029 0.00000 0.01694 0.01691 -2.89702 Item Value Threshold Converged? Maximum Force 0.005790 0.002500 NO RMS Force 0.000948 0.001667 YES Maximum Displacement 0.143032 0.010000 NO RMS Displacement 0.037442 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462469 0.000000 3 C 2.402796 1.525205 0.000000 4 O 2.722357 2.425419 1.211301 0.000000 5 C 2.458054 1.544622 2.588575 3.678264 0.000000 6 C 3.826175 2.596366 3.342062 4.546453 1.534868 7 C 5.025097 3.987038 4.777630 5.978940 2.615121 8 O 6.060704 4.955901 5.720642 6.930491 3.718733 9 N 5.195611 4.431159 5.228882 6.365675 2.892895 10 O 3.590806 2.409722 1.355603 2.247473 2.827385 11 H 1.018102 2.039199 2.429632 2.278618 3.331232 12 H 1.017157 2.045111 3.269638 3.627237 2.803450 13 H 2.160092 1.109875 2.092540 2.908976 2.158756 14 H 2.499827 2.130341 3.461524 4.427112 1.096791 15 H 2.804034 2.154792 2.720105 3.712013 1.097677 16 H 4.014419 2.788164 3.671027 4.817145 2.173947 17 H 4.288151 2.909642 3.130242 4.320785 2.176060 18 H 6.180966 5.442750 6.211423 7.347208 3.904341 19 H 4.705144 4.085345 4.783835 5.842378 2.579860 20 H 4.251402 3.229218 1.873797 2.267099 3.775737 6 7 8 9 10 6 C 0.000000 7 C 1.529345 0.000000 8 O 2.404160 1.222491 0.000000 9 N 2.472370 1.371243 2.267403 0.000000 10 O 3.027311 4.347598 5.185947 4.892229 0.000000 11 H 4.608165 5.911007 6.919404 6.142819 3.767482 12 H 4.062666 5.144271 6.097055 5.341432 4.401193 13 H 2.660349 4.107171 4.864468 4.834239 2.801399 14 H 2.160440 2.811054 3.867440 2.871760 3.894940 15 H 2.191510 2.950373 4.150973 2.812825 2.814698 16 H 1.096129 2.103207 2.537792 3.264724 3.500537 17 H 1.095734 2.125479 2.803304 3.045679 2.395659 18 H 3.381416 2.034956 2.475073 1.011764 5.796110 19 H 2.657814 2.089035 3.168614 1.009507 4.534741 20 H 3.970668 5.238699 6.032590 5.751869 0.976259 11 12 13 14 15 11 H 0.000000 12 H 1.645745 0.000000 13 H 2.548939 2.362510 0.000000 14 H 3.500340 2.477044 2.610738 0.000000 15 H 3.612213 3.360231 3.039959 1.754963 0.000000 16 H 4.730095 4.062330 2.401678 2.558312 3.093087 17 H 4.919487 4.716256 2.990373 3.072403 2.521752 18 H 7.137381 6.292981 5.821104 3.820827 3.769517 19 H 5.629405 4.969494 4.702637 2.621475 2.159314 20 H 4.237048 5.126608 3.592770 4.832866 3.649779 16 17 18 19 20 16 H 0.000000 17 H 1.749218 0.000000 18 H 4.091532 3.864172 0.000000 19 H 3.610877 3.146094 1.727748 0.000000 20 H 4.418498 3.234748 6.617694 5.352654 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.008534 1.823116 -0.111056 2 6 0 -1.282603 0.596401 -0.438181 3 6 0 -2.130086 -0.570655 0.057807 4 8 0 -3.333769 -0.535908 0.188916 5 6 0 0.143049 0.664103 0.152401 6 6 0 1.155434 -0.294965 -0.488758 7 6 0 2.624053 -0.123822 -0.097908 8 8 0 3.524900 -0.549663 -0.806158 9 7 0 2.878817 0.525663 1.082589 10 8 0 -1.410602 -1.693455 0.301369 11 1 0 -3.004663 1.673822 -0.259282 12 1 0 -1.709739 2.575455 -0.726942 13 1 0 -1.187735 0.415473 -1.529092 14 1 0 0.485045 1.696759 0.012357 15 1 0 0.070264 0.509865 1.236749 16 1 0 1.133897 -0.197273 -1.580312 17 1 0 0.886903 -1.335631 -0.275360 18 1 0 3.835773 0.506596 1.410520 19 1 0 2.155498 0.694147 1.766348 20 1 0 -2.060533 -2.374814 0.559094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6821253 0.6011433 0.5404658 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.2393420488 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742185881 A.U. after 13 cycles Convg = 0.3826D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001379311 RMS 0.000314355 Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 2.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00058 0.00251 0.00529 0.00772 0.01409 Eigenvalues --- 0.02545 0.03172 0.03422 0.03465 0.03792 Eigenvalues --- 0.03949 0.04298 0.04352 0.04682 0.05250 Eigenvalues --- 0.05359 0.05439 0.07036 0.08750 0.10398 Eigenvalues --- 0.12600 0.13438 0.15976 0.16026 0.16066 Eigenvalues --- 0.16095 0.17372 0.18565 0.19483 0.22205 Eigenvalues --- 0.23716 0.24093 0.24826 0.26945 0.27151 Eigenvalues --- 0.29990 0.30163 0.34135 0.34240 0.34343 Eigenvalues --- 0.34424 0.34524 0.35664 0.38635 0.39392 Eigenvalues --- 0.43912 0.43997 0.58067 0.61311 0.64687 Eigenvalues --- 0.66957 0.76120 0.94698 1.038191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.302 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.10837 -0.10837 Cosine: 0.997 > 0.500 Length: 1.030 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03128433 RMS(Int)= 0.00067781 Iteration 2 RMS(Cart)= 0.00090393 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000904 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76367 -0.00026 -0.00013 -0.00248 -0.00260 2.76106 R2 1.92393 -0.00003 -0.00006 -0.00028 -0.00034 1.92359 R3 1.92215 0.00003 -0.00009 -0.00026 -0.00035 1.92179 R4 2.88222 0.00092 0.00005 0.00098 0.00103 2.88325 R5 2.91891 0.00032 0.00015 0.00295 0.00311 2.92202 R6 2.09736 -0.00031 -0.00016 -0.00078 -0.00094 2.09642 R7 2.28903 -0.00002 0.00041 0.00043 0.00085 2.28987 R8 2.56172 -0.00138 -0.00133 -0.00272 -0.00405 2.55767 R9 2.90048 0.00009 0.00024 0.00060 0.00084 2.90132 R10 2.07263 0.00003 -0.00001 -0.00030 -0.00031 2.07233 R11 2.07431 -0.00011 0.00005 -0.00004 0.00001 2.07432 R12 2.89004 0.00005 0.00016 -0.00068 -0.00052 2.88952 R13 2.07138 -0.00003 -0.00002 -0.00040 -0.00041 2.07097 R14 2.07064 -0.00020 0.00009 -0.00034 -0.00024 2.07039 R15 2.31017 -0.00049 -0.00002 -0.00041 -0.00043 2.30974 R16 2.59127 0.00046 0.00081 0.00144 0.00226 2.59353 R17 1.91196 -0.00053 0.00059 -0.00076 -0.00017 1.91179 R18 1.90769 -0.00064 0.00054 -0.00081 -0.00028 1.90741 R19 1.84486 0.00023 0.00078 0.00005 0.00083 1.84569 A1 1.90720 -0.00015 0.00058 0.00020 0.00078 1.90798 A2 1.91683 0.00011 0.00033 0.00164 0.00196 1.91879 A3 1.88359 -0.00001 0.00041 0.00157 0.00197 1.88557 A4 1.86845 -0.00038 0.00053 0.00079 0.00131 1.86976 A5 1.91331 -0.00010 -0.00024 -0.00231 -0.00255 1.91076 A6 1.98125 -0.00003 0.00069 -0.00120 -0.00052 1.98073 A7 2.00651 0.00051 -0.00151 0.00053 -0.00098 2.00553 A8 1.81563 0.00015 0.00040 0.00329 0.00369 1.81932 A9 1.87976 -0.00013 0.00017 -0.00087 -0.00070 1.87905 A10 2.17172 -0.00113 0.00068 -0.00247 -0.00180 2.16992 A11 1.97936 0.00109 -0.00080 0.00162 0.00081 1.98016 A12 2.13143 0.00003 0.00011 0.00057 0.00067 2.13210 A13 2.00610 0.00048 0.00024 0.00335 0.00358 2.00968 A14 1.85485 -0.00004 -0.00028 -0.00046 -0.00074 1.85411 A15 1.88635 -0.00034 -0.00014 -0.00202 -0.00216 1.88419 A16 1.90637 -0.00031 0.00030 -0.00178 -0.00148 1.90488 A17 1.94829 0.00006 0.00013 0.00142 0.00156 1.94985 A18 1.85366 0.00011 -0.00032 -0.00091 -0.00123 1.85243 A19 2.04510 0.00020 -0.00055 -0.00113 -0.00168 2.04342 A20 1.92553 -0.00010 0.00025 -0.00022 0.00003 1.92555 A21 1.92885 -0.00003 -0.00007 -0.00061 -0.00068 1.92817 A22 1.83734 -0.00003 0.00021 0.00027 0.00048 1.83781 A23 1.86695 -0.00013 0.00043 0.00092 0.00135 1.86831 A24 1.84811 0.00009 -0.00023 0.00104 0.00081 1.84892 A25 2.11834 -0.00007 0.00069 0.00055 0.00122 2.11956 A26 2.03917 0.00001 -0.00028 -0.00052 -0.00082 2.03835 A27 2.12568 0.00007 -0.00040 -0.00001 -0.00042 2.12525 A28 2.03290 0.00011 -0.00056 -0.00080 -0.00140 2.03150 A29 2.12826 -0.00000 -0.00012 -0.00212 -0.00228 2.12597 A30 2.05026 0.00006 -0.00033 -0.00117 -0.00155 2.04871 A31 1.84644 0.00055 0.00084 0.00408 0.00492 1.85136 D1 -0.67360 0.00014 0.00351 0.02248 0.02599 -0.64761 D2 -2.86077 -0.00018 0.00518 0.02275 0.02794 -2.83283 D3 1.31966 0.00008 0.00467 0.02632 0.03100 1.35066 D4 -2.73665 0.00018 0.00248 0.01948 0.02195 -2.71469 D5 1.35937 -0.00014 0.00414 0.01976 0.02390 1.38327 D6 -0.74339 0.00012 0.00364 0.02333 0.02696 -0.71643 D7 0.45779 -0.00004 -0.00824 -0.05423 -0.06247 0.39532 D8 -2.72272 -0.00015 -0.00850 -0.06242 -0.07091 -2.79363 D9 2.58757 -0.00011 -0.00915 -0.05625 -0.06541 2.52217 D10 -0.59294 -0.00022 -0.00941 -0.06444 -0.07385 -0.66679 D11 -1.64453 0.00010 -0.00948 -0.05488 -0.06436 -1.70889 D12 1.45814 -0.00001 -0.00973 -0.06307 -0.07280 1.38534 D13 -2.79519 0.00011 -0.00106 0.01004 0.00898 -2.78621 D14 -0.68443 -0.00000 -0.00073 0.00953 0.00880 -0.67563 D15 1.29916 -0.00005 -0.00130 0.00733 0.00604 1.30520 D16 1.38265 0.00033 -0.00051 0.01038 0.00986 1.39251 D17 -2.78978 0.00021 -0.00018 0.00987 0.00968 -2.78010 D18 -0.80619 0.00017 -0.00075 0.00767 0.00692 -0.79927 D19 -0.63182 -0.00007 -0.00025 0.00656 0.00631 -0.62552 D20 1.47894 -0.00018 0.00008 0.00604 0.00612 1.48506 D21 -2.82066 -0.00023 -0.00049 0.00385 0.00336 -2.81730 D22 -3.08583 -0.00009 0.00023 0.00332 0.00355 -3.08228 D23 0.01786 -0.00023 -0.00001 -0.00474 -0.00475 0.01311 D24 2.98170 0.00002 -0.00217 -0.01996 -0.02213 2.95957 D25 0.88049 -0.00001 -0.00224 -0.01932 -0.02156 0.85892 D26 -1.15743 -0.00003 -0.00207 -0.02010 -0.02217 -1.17959 D27 0.89937 -0.00003 -0.00219 -0.02028 -0.02247 0.87690 D28 -1.20185 -0.00005 -0.00226 -0.01964 -0.02190 -1.22375 D29 3.04343 -0.00008 -0.00209 -0.02042 -0.02251 3.02092 D30 -1.14523 -0.00001 -0.00206 -0.01890 -0.02096 -1.16619 D31 3.03674 -0.00003 -0.00214 -0.01826 -0.02039 3.01635 D32 0.99883 -0.00006 -0.00196 -0.01903 -0.02100 0.97784 D33 -2.77088 0.00022 0.00514 0.04135 0.04649 -2.72438 D34 0.37303 -0.00001 0.00584 0.03091 0.03675 0.40978 D35 -0.62381 0.00020 0.00526 0.04053 0.04580 -0.57801 D36 2.52010 -0.00004 0.00597 0.03009 0.03606 2.55615 D37 1.33681 0.00023 0.00528 0.04221 0.04749 1.38430 D38 -1.80247 -0.00000 0.00598 0.03177 0.03775 -1.76472 D39 2.97557 0.00029 -0.00183 -0.00033 -0.00216 2.97341 D40 0.24224 -0.00017 0.00112 0.01099 0.01211 0.25435 D41 -0.16370 0.00005 -0.00112 -0.01082 -0.01194 -0.17563 D42 -2.89702 -0.00040 0.00183 0.00050 0.00233 -2.89469 Item Value Threshold Converged? Maximum Force 0.001379 0.002500 YES RMS Force 0.000314 0.001667 YES Maximum Displacement 0.128196 0.010000 NO RMS Displacement 0.031389 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461092 0.000000 3 C 2.403306 1.525748 0.000000 4 O 2.708972 2.425162 1.211749 0.000000 5 C 2.456096 1.546266 2.589616 3.665377 0.000000 6 C 3.825236 2.601093 3.352188 4.556175 1.535312 7 C 5.016151 3.987999 4.791114 5.985121 2.613923 8 O 6.037832 4.949380 5.739012 6.948595 3.711333 9 N 5.197092 4.438357 5.239014 6.355587 2.898311 10 O 3.602058 2.409079 1.353462 2.246367 2.854271 11 H 1.017921 2.038389 2.421719 2.259317 3.326882 12 H 1.016970 2.045098 3.266936 3.614944 2.813901 13 H 2.158129 1.109377 2.095543 2.934958 2.159294 14 H 2.493645 2.131091 3.460701 4.409874 1.096628 15 H 2.803292 2.154614 2.716143 3.678139 1.097683 16 H 4.008702 2.785052 3.669476 4.828381 2.174193 17 H 4.297243 2.924198 3.152788 4.346609 2.175863 18 H 6.181028 5.449559 6.224956 7.339936 3.909402 19 H 4.729829 4.105004 4.792569 5.824032 2.598373 20 H 4.262583 3.231216 1.875598 2.270622 3.796730 6 7 8 9 10 6 C 0.000000 7 C 1.529070 0.000000 8 O 2.404531 1.222263 0.000000 9 N 2.472505 1.372438 2.268004 0.000000 10 O 3.045529 4.389276 5.230568 4.944894 0.000000 11 H 4.610304 5.905203 6.904421 6.141070 3.761708 12 H 4.067946 5.140387 6.069593 5.357240 4.403224 13 H 2.663555 4.103432 4.849554 4.838869 2.769239 14 H 2.159618 2.799263 3.840085 2.873370 3.918866 15 H 2.193020 2.959246 4.160381 2.823593 2.865765 16 H 1.095911 2.103181 2.527710 3.273395 3.478904 17 H 1.095605 2.126165 2.822898 3.031127 2.422607 18 H 3.380857 2.035100 2.475148 1.011676 5.856000 19 H 2.656960 2.088717 3.168019 1.009360 4.586258 20 H 3.989795 5.280833 6.085426 5.798263 0.976700 11 12 13 14 15 11 H 0.000000 12 H 1.646627 0.000000 13 H 2.559044 2.354715 0.000000 14 H 3.495142 2.489965 2.613217 0.000000 15 H 3.599877 3.374848 3.038809 1.754027 0.000000 16 H 4.731195 4.061683 2.396345 2.565821 3.093230 17 H 4.931572 4.729124 3.007634 3.070501 2.515569 18 H 7.134695 6.305244 5.823380 3.818920 3.783879 19 H 5.643673 5.016736 4.719721 2.650950 2.176531 20 H 4.231241 5.128292 3.572880 4.852018 3.686708 16 17 18 19 20 16 H 0.000000 17 H 1.749478 0.000000 18 H 4.097028 3.851602 0.000000 19 H 3.622105 3.116250 1.726733 0.000000 20 H 4.404620 3.263343 6.673466 5.391150 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.988875 1.828636 -0.137921 2 6 0 -1.276955 0.590175 -0.444797 3 6 0 -2.139217 -0.561521 0.063147 4 8 0 -3.334855 -0.490588 0.246873 5 6 0 0.146801 0.651634 0.155270 6 6 0 1.161034 -0.316034 -0.470937 7 6 0 2.629776 -0.127766 -0.089612 8 8 0 3.532093 -0.520017 -0.814794 9 7 0 2.883421 0.509489 1.099151 10 8 0 -1.449980 -1.712629 0.241364 11 1 0 -2.988331 1.682705 -0.264238 12 1 0 -1.695103 2.564593 -0.775331 13 1 0 -1.175744 0.396227 -1.532390 14 1 0 0.495925 1.681200 0.011394 15 1 0 0.063351 0.506587 1.240123 16 1 0 1.134137 -0.240897 -1.563938 17 1 0 0.898111 -1.352929 -0.234145 18 1 0 3.842966 0.498565 1.419530 19 1 0 2.163715 0.646620 1.793432 20 1 0 -2.107547 -2.382595 0.510981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6793423 0.5985600 0.5390162 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.8472655457 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742216544 A.U. after 12 cycles Convg = 0.9072D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000643488 RMS 0.000199128 Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.72D-01 RLast= 2.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00106 0.00249 0.00464 0.00774 0.01371 Eigenvalues --- 0.02508 0.02862 0.03331 0.03456 0.03806 Eigenvalues --- 0.03956 0.04274 0.04357 0.04686 0.05256 Eigenvalues --- 0.05445 0.05718 0.07012 0.08778 0.10372 Eigenvalues --- 0.12628 0.13443 0.15972 0.16036 0.16065 Eigenvalues --- 0.16132 0.17383 0.18565 0.18836 0.22264 Eigenvalues --- 0.23412 0.24318 0.24793 0.26962 0.27150 Eigenvalues --- 0.30059 0.30174 0.33973 0.34255 0.34355 Eigenvalues --- 0.34436 0.34527 0.36278 0.38673 0.39625 Eigenvalues --- 0.43913 0.43995 0.56791 0.61282 0.65532 Eigenvalues --- 0.66630 0.76271 0.94638 1.041891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.371 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.73756 0.44700 -0.18456 Cosine: 0.925 > 0.500 Length: 0.848 GDIIS step was calculated using 3 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00797259 RMS(Int)= 0.00002481 Iteration 2 RMS(Cart)= 0.00003087 RMS(Int)= 0.00001413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001413 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76106 0.00037 0.00047 0.00059 0.00106 2.76212 R2 1.92359 -0.00002 -0.00001 -0.00007 -0.00008 1.92351 R3 1.92179 0.00004 -0.00006 0.00011 0.00005 1.92184 R4 2.88325 0.00025 -0.00019 0.00205 0.00186 2.88511 R5 2.92202 -0.00014 -0.00055 0.00030 -0.00025 2.92177 R6 2.09642 -0.00019 -0.00002 -0.00088 -0.00090 2.09552 R7 2.28987 -0.00027 0.00048 -0.00002 0.00046 2.29033 R8 2.55767 -0.00010 -0.00120 -0.00159 -0.00278 2.55489 R9 2.90132 -0.00016 0.00019 -0.00007 0.00012 2.90144 R10 2.07233 -0.00001 0.00006 0.00003 0.00009 2.07242 R11 2.07432 -0.00002 0.00009 -0.00021 -0.00012 2.07420 R12 2.88952 0.00002 0.00041 0.00002 0.00042 2.88995 R13 2.07097 -0.00007 0.00008 -0.00014 -0.00006 2.07092 R14 2.07039 0.00020 0.00022 -0.00007 0.00015 2.07054 R15 2.30974 -0.00035 0.00007 -0.00043 -0.00036 2.30939 R16 2.59353 -0.00016 0.00080 0.00012 0.00091 2.59444 R17 1.91179 -0.00039 0.00105 -0.00086 0.00019 1.91198 R18 1.90741 -0.00033 0.00098 -0.00086 0.00012 1.90754 R19 1.84569 -0.00032 0.00111 -0.00010 0.00101 1.84670 A1 1.90798 0.00012 0.00078 -0.00037 0.00041 1.90839 A2 1.91879 -0.00000 0.00005 0.00015 0.00020 1.91899 A3 1.88557 -0.00003 0.00018 -0.00029 -0.00011 1.88546 A4 1.86976 0.00040 0.00055 -0.00043 0.00011 1.86987 A5 1.91076 0.00014 0.00026 -0.00038 -0.00012 1.91064 A6 1.98073 -0.00007 0.00131 -0.00085 0.00046 1.98119 A7 2.00553 -0.00064 -0.00231 0.00006 -0.00225 2.00328 A8 1.81932 0.00007 -0.00029 0.00224 0.00194 1.82126 A9 1.87905 0.00008 0.00047 -0.00058 -0.00010 1.87896 A10 2.16992 0.00020 0.00163 -0.00245 -0.00082 2.16910 A11 1.98016 -0.00052 -0.00157 0.00163 0.00006 1.98022 A12 2.13210 0.00033 0.00002 0.00097 0.00098 2.13308 A13 2.00968 -0.00044 -0.00053 0.00016 -0.00038 2.00930 A14 1.85411 0.00009 -0.00028 0.00027 -0.00001 1.85410 A15 1.88419 0.00018 0.00033 -0.00097 -0.00065 1.88354 A16 1.90488 0.00025 0.00090 -0.00036 0.00054 1.90542 A17 1.94985 0.00002 -0.00018 0.00038 0.00019 1.95004 A18 1.85243 -0.00006 -0.00022 0.00058 0.00035 1.85278 A19 2.04342 -0.00024 -0.00050 -0.00029 -0.00079 2.04263 A20 1.92555 0.00010 0.00041 0.00006 0.00047 1.92602 A21 1.92817 -0.00002 0.00006 -0.00020 -0.00013 1.92804 A22 1.83781 0.00005 0.00023 0.00010 0.00033 1.83815 A23 1.86831 0.00015 0.00038 -0.00027 0.00011 1.86841 A24 1.84892 -0.00002 -0.00060 0.00070 0.00010 1.84902 A25 2.11956 0.00017 0.00085 0.00017 0.00103 2.12059 A26 2.03835 -0.00034 -0.00027 -0.00089 -0.00116 2.03719 A27 2.12525 0.00017 -0.00057 0.00071 0.00015 2.12540 A28 2.03150 0.00015 -0.00059 0.00246 0.00180 2.03330 A29 2.12597 -0.00006 0.00039 0.00166 0.00198 2.12795 A30 2.04871 0.00008 -0.00016 0.00236 0.00213 2.05084 A31 1.85136 -0.00022 0.00015 0.00054 0.00069 1.85205 D1 -0.64761 -0.00022 -0.00084 0.00101 0.00017 -0.64744 D2 -2.83283 0.00023 0.00149 0.00145 0.00294 -2.82989 D3 1.35066 0.00008 -0.00017 0.00301 0.00284 1.35350 D4 -2.71469 -0.00025 -0.00155 0.00149 -0.00006 -2.71476 D5 1.38327 0.00020 0.00079 0.00192 0.00271 1.38598 D6 -0.71643 0.00005 -0.00088 0.00349 0.00261 -0.71382 D7 0.39532 -0.00007 0.00235 0.00330 0.00566 0.40099 D8 -2.79363 0.00021 0.00413 0.00697 0.01110 -2.78253 D9 2.52217 -0.00001 0.00158 0.00255 0.00413 2.52630 D10 -0.66679 0.00026 0.00336 0.00621 0.00957 -0.65721 D11 -1.70889 -0.00021 0.00075 0.00335 0.00410 -1.70480 D12 1.38534 0.00007 0.00253 0.00701 0.00954 1.39488 D13 -2.78621 -0.00012 -0.00416 -0.00817 -0.01233 -2.79854 D14 -0.67563 -0.00002 -0.00355 -0.00834 -0.01189 -0.68752 D15 1.30520 0.00003 -0.00380 -0.00800 -0.01179 1.29341 D16 1.39251 -0.00030 -0.00346 -0.00738 -0.01085 1.38166 D17 -2.78010 -0.00020 -0.00285 -0.00755 -0.01041 -2.79051 D18 -0.79927 -0.00015 -0.00310 -0.00721 -0.01031 -0.80958 D19 -0.62552 -0.00008 -0.00209 -0.00981 -0.01190 -0.63742 D20 1.48506 0.00003 -0.00147 -0.00998 -0.01146 1.47360 D21 -2.81730 0.00008 -0.00172 -0.00964 -0.01136 -2.82866 D22 -3.08228 -0.00032 -0.00055 -0.00738 -0.00794 -3.09022 D23 0.01311 -0.00005 0.00123 -0.00391 -0.00268 0.01043 D24 2.95957 0.00005 0.00212 0.00136 0.00348 2.96305 D25 0.85892 0.00008 0.00184 0.00139 0.00323 0.86215 D26 -1.17959 0.00006 0.00229 0.00061 0.00290 -1.17669 D27 0.87690 0.00005 0.00217 0.00118 0.00335 0.88025 D28 -1.22375 0.00007 0.00189 0.00121 0.00310 -1.22065 D29 3.02092 0.00006 0.00235 0.00043 0.00278 3.02370 D30 -1.16619 -0.00004 0.00199 0.00048 0.00247 -1.16372 D31 3.01635 -0.00001 0.00171 0.00050 0.00222 3.01857 D32 0.97784 -0.00003 0.00217 -0.00027 0.00189 0.97973 D33 -2.72438 -0.00004 -0.00345 0.00608 0.00263 -2.72175 D34 0.40978 0.00016 0.00031 0.00492 0.00522 0.41501 D35 -0.57801 -0.00003 -0.00305 0.00604 0.00299 -0.57503 D36 2.55615 0.00017 0.00070 0.00489 0.00558 2.56174 D37 1.38430 0.00003 -0.00348 0.00677 0.00329 1.38759 D38 -1.76472 0.00023 0.00027 0.00561 0.00589 -1.75883 D39 2.97341 0.00010 -0.00255 0.00718 0.00464 2.97805 D40 0.25435 -0.00035 -0.00126 -0.01029 -0.01156 0.24279 D41 -0.17563 0.00029 0.00122 0.00601 0.00724 -0.16839 D42 -2.89469 -0.00016 0.00251 -0.01145 -0.00896 -2.90365 Item Value Threshold Converged? Maximum Force 0.000643 0.002500 YES RMS Force 0.000199 0.001667 YES Maximum Displacement 0.032329 0.010000 NO RMS Displacement 0.007967 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461650 0.000000 3 C 2.404649 1.526733 0.000000 4 O 2.710709 2.425746 1.211990 0.000000 5 C 2.456334 1.546132 2.588468 3.665276 0.000000 6 C 3.827547 2.600725 3.344124 4.548844 1.535377 7 C 5.019083 3.987820 4.783354 5.978258 2.613539 8 O 6.042453 4.949866 5.731081 6.941248 3.710913 9 N 5.198054 4.437373 5.231157 6.348921 2.897571 10 O 3.600120 2.408769 1.351989 2.245871 2.848197 11 H 1.017876 2.039132 2.423220 2.260656 3.326834 12 H 1.016994 2.045747 3.268385 3.615906 2.815628 13 H 2.158564 1.108901 2.097569 2.935274 2.158757 14 H 2.498029 2.131001 3.461822 4.413398 1.096679 15 H 2.797046 2.153967 2.717385 3.679635 1.097619 16 H 4.015842 2.786304 3.662165 4.821875 2.174572 17 H 4.295454 2.922390 3.140447 4.333625 2.175882 18 H 6.181110 5.448627 6.217876 7.333778 3.908544 19 H 4.724516 4.101318 4.785217 5.817490 2.595883 20 H 4.261575 3.232116 1.875175 2.271038 3.790852 6 7 8 9 10 6 C 0.000000 7 C 1.529295 0.000000 8 O 2.405255 1.222074 0.000000 9 N 2.472223 1.372920 2.268363 0.000000 10 O 3.031088 4.373129 5.214836 4.927019 0.000000 11 H 4.611338 5.906855 6.908058 6.140422 3.761216 12 H 4.075572 5.149305 6.081060 5.363846 4.402911 13 H 2.666667 4.105924 4.853299 4.840027 2.774980 14 H 2.160110 2.800435 3.839807 2.877638 3.913675 15 H 2.193167 2.957747 4.159150 2.819145 2.862735 16 H 1.095881 2.103610 2.528438 3.274797 3.466216 17 H 1.095683 2.126497 2.825089 3.028546 2.404152 18 H 3.381827 2.036711 2.476896 1.011779 5.839639 19 H 2.656794 2.090323 3.169705 1.009426 4.571159 20 H 3.974701 5.262267 6.066910 5.776843 0.977233 11 12 13 14 15 11 H 0.000000 12 H 1.646543 0.000000 13 H 2.560911 2.354914 0.000000 14 H 3.499138 2.494012 2.607899 0.000000 15 H 3.593953 3.369128 3.039139 1.754247 0.000000 16 H 4.737413 4.075257 2.400639 2.565508 3.093632 17 H 4.927887 4.733121 3.012599 3.070993 2.516339 18 H 7.133397 6.310589 5.824754 3.821163 3.779925 19 H 5.637034 5.014900 4.717884 2.652428 2.170762 20 H 4.232002 5.129179 3.580762 4.847659 3.682354 16 17 18 19 20 16 H 0.000000 17 H 1.749581 0.000000 18 H 4.099041 3.851929 0.000000 19 H 3.622535 3.115268 1.727991 0.000000 20 H 4.392007 3.242924 6.653003 5.372773 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.996228 1.826928 -0.132652 2 6 0 -1.279259 0.592651 -0.447193 3 6 0 -2.133824 -0.565958 0.060999 4 8 0 -3.330103 -0.502492 0.244869 5 6 0 0.145410 0.657703 0.149977 6 6 0 1.157975 -0.314568 -0.471943 7 6 0 2.626901 -0.126549 -0.090304 8 8 0 3.529961 -0.520181 -0.813493 9 7 0 2.878974 0.510224 1.099606 10 8 0 -1.435983 -1.709241 0.244832 11 1 0 -2.995553 1.676766 -0.254608 12 1 0 -1.709166 2.566699 -0.768742 13 1 0 -1.179536 0.403968 -1.535363 14 1 0 0.494361 1.686381 -0.000885 15 1 0 0.063131 0.519226 1.235713 16 1 0 1.131661 -0.244523 -1.565267 17 1 0 0.893209 -1.349949 -0.230274 18 1 0 3.838507 0.504129 1.420473 19 1 0 2.157399 0.656088 1.790254 20 1 0 -2.087447 -2.383209 0.521139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6776319 0.5999146 0.5400167 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.0378766442 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742237811 A.U. after 10 cycles Convg = 0.7612D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000794143 RMS 0.000183593 Step number 14 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 4.65D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00086 0.00251 0.00469 0.00773 0.01161 Eigenvalues --- 0.02354 0.02709 0.03285 0.03504 0.03836 Eigenvalues --- 0.03986 0.04274 0.04502 0.04680 0.05257 Eigenvalues --- 0.05423 0.05624 0.07116 0.08781 0.10369 Eigenvalues --- 0.12618 0.13427 0.15985 0.16052 0.16090 Eigenvalues --- 0.16108 0.17609 0.18550 0.20349 0.22237 Eigenvalues --- 0.23992 0.24263 0.24904 0.26936 0.27154 Eigenvalues --- 0.29946 0.31835 0.34240 0.34334 0.34391 Eigenvalues --- 0.34428 0.34549 0.37114 0.38645 0.40804 Eigenvalues --- 0.43917 0.44004 0.57298 0.61325 0.65539 Eigenvalues --- 0.74175 0.79594 0.94793 1.040211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.112 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.33826 -0.23522 -0.07674 -0.08056 0.05427 Cosine: 0.886 > 0.500 Length: 1.128 GDIIS step was calculated using 5 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00884709 RMS(Int)= 0.00004777 Iteration 2 RMS(Cart)= 0.00006695 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76212 -0.00005 0.00019 -0.00001 0.00019 2.76231 R2 1.92351 0.00003 -0.00004 -0.00002 -0.00007 1.92344 R3 1.92184 0.00001 0.00001 -0.00006 -0.00005 1.92179 R4 2.88511 0.00007 0.00084 0.00076 0.00160 2.88670 R5 2.92177 0.00004 0.00006 0.00029 0.00035 2.92212 R6 2.09552 0.00002 -0.00053 0.00004 -0.00048 2.09504 R7 2.29033 -0.00053 0.00025 -0.00028 -0.00003 2.29030 R8 2.55489 0.00079 -0.00153 0.00035 -0.00118 2.55371 R9 2.90144 -0.00011 0.00015 -0.00009 0.00006 2.90150 R10 2.07242 -0.00001 0.00006 -0.00015 -0.00008 2.07234 R11 2.07420 0.00000 -0.00009 0.00013 0.00004 2.07424 R12 2.88995 -0.00006 0.00014 0.00019 0.00033 2.89028 R13 2.07092 -0.00005 -0.00006 -0.00021 -0.00026 2.07065 R14 2.07054 0.00002 0.00001 0.00013 0.00014 2.07068 R15 2.30939 -0.00015 -0.00018 -0.00018 -0.00036 2.30902 R16 2.59444 -0.00074 0.00052 -0.00050 0.00001 2.59446 R17 1.91198 -0.00057 -0.00001 -0.00060 -0.00061 1.91137 R18 1.90754 -0.00052 -0.00007 -0.00055 -0.00062 1.90692 R19 1.84670 -0.00076 0.00044 -0.00044 -0.00000 1.84670 A1 1.90839 -0.00004 0.00016 0.00004 0.00020 1.90859 A2 1.91899 -0.00004 0.00019 0.00004 0.00022 1.91921 A3 1.88546 0.00002 -0.00003 0.00032 0.00029 1.88575 A4 1.86987 -0.00004 -0.00024 0.00098 0.00073 1.87060 A5 1.91064 -0.00003 -0.00034 -0.00006 -0.00041 1.91023 A6 1.98119 0.00001 -0.00001 0.00018 0.00017 1.98136 A7 2.00328 0.00012 -0.00076 -0.00035 -0.00111 2.00218 A8 1.82126 -0.00003 0.00133 0.00000 0.00134 1.82260 A9 1.87896 -0.00002 0.00007 -0.00075 -0.00067 1.87829 A10 2.16910 -0.00000 -0.00091 0.00052 -0.00039 2.16871 A11 1.98022 0.00008 0.00043 -0.00020 0.00023 1.98045 A12 2.13308 -0.00007 0.00053 -0.00030 0.00023 2.13331 A13 2.00930 0.00001 0.00013 0.00038 0.00050 2.00981 A14 1.85410 -0.00001 -0.00005 -0.00063 -0.00069 1.85341 A15 1.88354 0.00002 -0.00051 -0.00012 -0.00064 1.88290 A16 1.90542 -0.00001 0.00004 -0.00001 0.00003 1.90545 A17 1.95004 -0.00001 0.00020 0.00058 0.00078 1.95082 A18 1.85278 0.00000 0.00020 -0.00030 -0.00010 1.85268 A19 2.04263 -0.00010 -0.00032 -0.00081 -0.00113 2.04149 A20 1.92602 0.00003 0.00015 0.00005 0.00019 1.92622 A21 1.92804 0.00000 -0.00019 0.00005 -0.00014 1.92790 A22 1.83815 -0.00000 0.00022 -0.00060 -0.00038 1.83777 A23 1.86841 0.00007 0.00006 0.00111 0.00117 1.86958 A24 1.84902 0.00001 0.00013 0.00032 0.00045 1.84946 A25 2.12059 0.00001 0.00043 0.00056 0.00098 2.12157 A26 2.03719 -0.00009 -0.00043 -0.00068 -0.00112 2.03607 A27 2.12540 0.00008 -0.00000 0.00015 0.00014 2.12554 A28 2.03330 0.00014 0.00081 0.00155 0.00239 2.03568 A29 2.12795 -0.00006 0.00069 0.00052 0.00123 2.12917 A30 2.05084 0.00005 0.00086 0.00117 0.00206 2.05289 A31 1.85205 -0.00027 0.00109 -0.00106 0.00003 1.85208 D1 -0.64744 0.00006 0.00078 0.00800 0.00878 -0.63867 D2 -2.82989 -0.00005 0.00209 0.00783 0.00992 -2.81997 D3 1.35350 -0.00001 0.00225 0.00870 0.01095 1.36445 D4 -2.71476 0.00008 0.00061 0.00756 0.00817 -2.70659 D5 1.38598 -0.00003 0.00192 0.00739 0.00931 1.39529 D6 -0.71382 0.00002 0.00208 0.00826 0.01034 -0.70348 D7 0.40099 -0.00003 0.00046 -0.01301 -0.01255 0.38844 D8 -2.78253 0.00002 0.00204 -0.01253 -0.01049 -2.79301 D9 2.52630 -0.00002 -0.00066 -0.01259 -0.01325 2.51305 D10 -0.65721 0.00003 0.00092 -0.01212 -0.01119 -0.66840 D11 -1.70480 0.00000 -0.00009 -0.01369 -0.01378 -1.71858 D12 1.39488 0.00005 0.00149 -0.01321 -0.01172 1.38316 D13 -2.79854 0.00001 -0.00470 0.00007 -0.00463 -2.80317 D14 -0.68752 0.00000 -0.00461 -0.00017 -0.00478 -0.69230 D15 1.29341 0.00001 -0.00465 -0.00087 -0.00552 1.28789 D16 1.38166 0.00001 -0.00361 -0.00091 -0.00452 1.37714 D17 -2.79051 -0.00001 -0.00352 -0.00115 -0.00467 -2.79518 D18 -0.80958 -0.00000 -0.00356 -0.00185 -0.00541 -0.81499 D19 -0.63742 -0.00001 -0.00488 -0.00022 -0.00510 -0.64252 D20 1.47360 -0.00002 -0.00480 -0.00046 -0.00525 1.46835 D21 -2.82866 -0.00002 -0.00483 -0.00116 -0.00599 -2.83465 D22 -3.09022 -0.00009 -0.00319 -0.00250 -0.00569 -3.09591 D23 0.01043 -0.00004 -0.00168 -0.00201 -0.00369 0.00674 D24 2.96305 -0.00003 0.00041 -0.00305 -0.00264 2.96041 D25 0.86215 0.00002 0.00022 -0.00169 -0.00147 0.86069 D26 -1.17669 -0.00001 0.00009 -0.00213 -0.00204 -1.17873 D27 0.88025 -0.00001 0.00037 -0.00248 -0.00211 0.87814 D28 -1.22065 0.00004 0.00018 -0.00111 -0.00093 -1.22158 D29 3.02370 0.00001 0.00004 -0.00156 -0.00151 3.02218 D30 -1.16372 -0.00001 -0.00002 -0.00245 -0.00246 -1.16618 D31 3.01857 0.00005 -0.00020 -0.00108 -0.00129 3.01728 D32 0.97973 0.00002 -0.00034 -0.00153 -0.00187 0.97786 D33 -2.72175 0.00002 0.00268 0.01435 0.01702 -2.70473 D34 0.41501 0.00017 0.00318 0.02081 0.02399 0.43900 D35 -0.57503 -0.00001 0.00284 0.01340 0.01623 -0.55879 D36 2.56174 0.00014 0.00334 0.01986 0.02320 2.58494 D37 1.38759 0.00003 0.00311 0.01395 0.01706 1.40465 D38 -1.75883 0.00018 0.00361 0.02042 0.02403 -1.73480 D39 2.97805 0.00007 0.00239 -0.00027 0.00212 2.98016 D40 0.24279 -0.00029 -0.00475 -0.00940 -0.01415 0.22864 D41 -0.16839 0.00022 0.00290 0.00621 0.00911 -0.15928 D42 -2.90365 -0.00014 -0.00424 -0.00292 -0.00716 -2.91081 Item Value Threshold Converged? Maximum Force 0.000794 0.002500 YES RMS Force 0.000184 0.001667 YES Maximum Displacement 0.030012 0.010000 NO RMS Displacement 0.008846 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461749 0.000000 3 C 2.406062 1.527577 0.000000 4 O 2.709611 2.426257 1.211973 0.000000 5 C 2.456215 1.546318 2.588418 3.662193 0.000000 6 C 3.828577 2.601324 3.341717 4.546217 1.535409 7 C 5.018642 3.987658 4.781904 5.975009 2.612806 8 O 6.038200 4.947578 5.731001 6.940791 3.707880 9 N 5.203676 4.440326 5.226978 6.340217 2.900710 10 O 3.602556 2.409166 1.351366 2.245446 2.851937 11 H 1.017841 2.039331 2.421800 2.257126 3.325562 12 H 1.016967 2.045967 3.268316 3.613680 2.820120 13 H 2.158570 1.108645 2.099160 2.941654 2.158224 14 H 2.498855 2.130607 3.462377 4.411334 1.096634 15 H 2.793634 2.153667 2.718314 3.673063 1.097640 16 H 4.018524 2.786569 3.658261 4.821072 2.174636 17 H 4.296109 2.923897 3.137795 4.330570 2.175864 18 H 6.184988 5.451012 6.215083 7.326013 3.910888 19 H 4.732699 4.105310 4.779827 5.805829 2.601437 20 H 4.263144 3.232724 1.874656 2.270656 3.792320 6 7 8 9 10 6 C 0.000000 7 C 1.529469 0.000000 8 O 2.405902 1.221883 0.000000 9 N 2.471532 1.372927 2.268295 0.000000 10 O 3.027627 4.373871 5.217838 4.923863 0.000000 11 H 4.612052 5.906106 6.905242 6.142756 3.759639 12 H 4.081560 5.154505 6.079728 5.380233 4.403470 13 H 2.668389 4.105864 4.850256 4.844201 2.770897 14 H 2.160125 2.798535 3.831157 2.888972 3.916974 15 H 2.193769 2.958503 4.160139 2.817687 2.874600 16 H 1.095741 2.103371 2.525235 3.278960 3.455391 17 H 1.095756 2.127580 2.833295 3.018730 2.400026 18 H 3.382082 2.037914 2.478445 1.011456 5.839692 19 H 2.655137 2.090748 3.170222 1.009099 4.567377 20 H 3.970770 5.261498 6.070717 5.768382 0.977231 11 12 13 14 15 11 H 0.000000 12 H 1.646668 0.000000 13 H 2.565170 2.352448 0.000000 14 H 3.499863 2.500504 2.604600 0.000000 15 H 3.587198 3.370628 3.039028 1.754160 0.000000 16 H 4.741483 4.082525 2.401750 2.565979 3.093986 17 H 4.927448 4.738104 3.017660 3.070925 2.516327 18 H 7.134436 6.324304 5.827934 3.828598 3.779694 19 H 5.639745 5.034981 4.722638 2.670564 2.170153 20 H 4.229599 5.128999 3.580323 4.849318 3.688957 16 17 18 19 20 16 H 0.000000 17 H 1.749821 0.000000 18 H 4.102600 3.845757 0.000000 19 H 3.625772 3.101394 1.728513 0.000000 20 H 4.383123 3.238064 6.648020 5.361774 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.996995 1.827871 -0.130570 2 6 0 -1.279572 0.594522 -0.448165 3 6 0 -2.132408 -0.566879 0.059091 4 8 0 -3.326412 -0.501269 0.256399 5 6 0 0.145325 0.659401 0.148961 6 6 0 1.157467 -0.314999 -0.470388 7 6 0 2.626552 -0.123529 -0.090383 8 8 0 3.530431 -0.502865 -0.819839 9 7 0 2.876869 0.492615 1.110715 10 8 0 -1.436001 -1.712687 0.227408 11 1 0 -2.996955 1.675040 -0.243356 12 1 0 -1.717112 2.566981 -0.770573 13 1 0 -1.179168 0.408749 -1.536513 14 1 0 0.494730 1.687483 -0.004571 15 1 0 0.062104 0.524197 1.235058 16 1 0 1.130698 -0.248653 -1.563791 17 1 0 0.892932 -1.349554 -0.224627 18 1 0 3.836621 0.490797 1.429956 19 1 0 2.154327 0.631029 1.801408 20 1 0 -2.085626 -2.386009 0.509550 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6745166 0.5999652 0.5405017 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.0472426631 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742253066 A.U. after 11 cycles Convg = 0.4100D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001195385 RMS 0.000207289 Step number 15 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 6.83D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00078 0.00255 0.00316 0.00773 0.00834 Eigenvalues --- 0.02211 0.03066 0.03316 0.03528 0.03853 Eigenvalues --- 0.04130 0.04269 0.04550 0.04744 0.05270 Eigenvalues --- 0.05417 0.05599 0.07214 0.08810 0.10361 Eigenvalues --- 0.12632 0.13500 0.15978 0.16032 0.16063 Eigenvalues --- 0.16104 0.17521 0.18567 0.20560 0.22208 Eigenvalues --- 0.24189 0.24455 0.25206 0.26875 0.27173 Eigenvalues --- 0.29897 0.32446 0.34245 0.34351 0.34418 Eigenvalues --- 0.34527 0.34932 0.37794 0.39138 0.40035 Eigenvalues --- 0.43917 0.44018 0.58020 0.61371 0.64816 Eigenvalues --- 0.75793 0.82929 0.95423 1.032151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.480 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.83632 -0.30989 -0.34138 -0.32050 0.13545 Cosine: 0.782 > 0.500 Length: 1.245 GDIIS step was calculated using 5 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01601564 RMS(Int)= 0.00017604 Iteration 2 RMS(Cart)= 0.00020870 RMS(Int)= 0.00005681 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005681 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76231 -0.00018 0.00039 -0.00033 0.00006 2.76237 R2 1.92344 0.00004 -0.00009 0.00006 -0.00003 1.92341 R3 1.92179 0.00000 0.00003 -0.00010 -0.00007 1.92172 R4 2.88670 -0.00032 0.00244 -0.00065 0.00180 2.88850 R5 2.92212 0.00010 0.00054 0.00017 0.00071 2.92283 R6 2.09504 0.00010 -0.00086 0.00012 -0.00073 2.09430 R7 2.29030 -0.00040 -0.00015 -0.00008 -0.00022 2.29007 R8 2.55371 0.00120 -0.00154 0.00064 -0.00090 2.55281 R9 2.90150 -0.00007 -0.00003 0.00011 0.00007 2.90158 R10 2.07234 0.00001 -0.00006 0.00002 -0.00005 2.07229 R11 2.07424 0.00000 -0.00009 0.00011 0.00001 2.07425 R12 2.89028 -0.00017 0.00020 -0.00001 0.00020 2.89048 R13 2.07065 0.00000 -0.00031 -0.00007 -0.00038 2.07027 R14 2.07068 -0.00005 0.00003 0.00007 0.00010 2.07078 R15 2.30902 0.00013 -0.00054 0.00016 -0.00038 2.30864 R16 2.59446 -0.00093 -0.00011 -0.00098 -0.00109 2.59336 R17 1.91137 -0.00037 -0.00118 -0.00023 -0.00141 1.90997 R18 1.90692 -0.00031 -0.00117 -0.00019 -0.00136 1.90556 R19 1.84670 -0.00074 -0.00029 -0.00033 -0.00062 1.84608 A1 1.90859 -0.00005 -0.00020 0.00024 0.00004 1.90864 A2 1.91921 -0.00004 0.00024 -0.00010 0.00015 1.91936 A3 1.88575 0.00002 0.00004 0.00011 0.00016 1.88591 A4 1.87060 -0.00014 0.00025 0.00010 0.00036 1.87096 A5 1.91023 -0.00004 -0.00057 -0.00002 -0.00060 1.90964 A6 1.98136 0.00002 -0.00057 0.00048 -0.00009 1.98127 A7 2.00218 0.00024 -0.00040 -0.00076 -0.00116 2.00101 A8 1.82260 -0.00007 0.00233 -0.00028 0.00205 1.82465 A9 1.87829 -0.00001 -0.00095 0.00048 -0.00048 1.87780 A10 2.16871 0.00012 -0.00194 0.00147 -0.00047 2.16824 A11 1.98045 0.00001 0.00137 -0.00106 0.00031 1.98076 A12 2.13331 -0.00014 0.00069 -0.00044 0.00025 2.13356 A13 2.00981 0.00007 0.00059 0.00036 0.00094 2.01075 A14 1.85341 -0.00002 -0.00037 -0.00067 -0.00104 1.85237 A15 1.88290 0.00003 -0.00110 0.00051 -0.00059 1.88231 A16 1.90545 -0.00004 -0.00035 0.00020 -0.00014 1.90531 A17 1.95082 -0.00004 0.00088 0.00028 0.00115 1.95197 A18 1.85268 -0.00001 0.00027 -0.00082 -0.00055 1.85213 A19 2.04149 -0.00015 -0.00098 -0.00170 -0.00269 2.03881 A20 1.92622 -0.00000 0.00011 0.00018 0.00029 1.92651 A21 1.92790 0.00007 -0.00023 0.00022 -0.00001 1.92789 A22 1.83777 0.00007 -0.00031 0.00041 0.00009 1.83786 A23 1.86958 0.00002 0.00075 0.00060 0.00135 1.87093 A24 1.84946 0.00001 0.00086 0.00049 0.00135 1.85082 A25 2.12157 -0.00002 0.00073 0.00085 0.00158 2.12315 A26 2.03607 -0.00008 -0.00134 -0.00096 -0.00231 2.03376 A27 2.12554 0.00010 0.00062 0.00011 0.00072 2.12626 A28 2.03568 0.00008 0.00339 0.00211 0.00520 2.04088 A29 2.12917 -0.00002 0.00180 0.00140 0.00289 2.13207 A30 2.05289 0.00004 0.00297 0.00190 0.00455 2.05744 A31 1.85208 -0.00025 0.00025 -0.00042 -0.00017 1.85191 D1 -0.63867 0.00010 0.00785 0.00543 0.01329 -0.62538 D2 -2.81997 -0.00009 0.00854 0.00632 0.01486 -2.80511 D3 1.36445 -0.00006 0.01055 0.00542 0.01596 1.38041 D4 -2.70659 0.00013 0.00776 0.00521 0.01298 -2.69361 D5 1.39529 -0.00006 0.00845 0.00610 0.01455 1.40985 D6 -0.70348 -0.00003 0.01046 0.00519 0.01566 -0.68782 D7 0.38844 0.00001 -0.00877 -0.00745 -0.01622 0.37222 D8 -2.79301 -0.00002 -0.00542 -0.00833 -0.01376 -2.80677 D9 2.51305 0.00001 -0.00957 -0.00791 -0.01748 2.49557 D10 -0.66840 -0.00002 -0.00623 -0.00879 -0.01501 -0.68342 D11 -1.71858 0.00009 -0.00944 -0.00791 -0.01734 -1.73592 D12 1.38316 0.00005 -0.00609 -0.00879 -0.01488 1.36828 D13 -2.80317 0.00002 -0.00738 0.00016 -0.00722 -2.81039 D14 -0.69230 -0.00001 -0.00772 0.00015 -0.00757 -0.69988 D15 1.28789 -0.00001 -0.00808 -0.00088 -0.00896 1.27892 D16 1.37714 0.00006 -0.00702 0.00057 -0.00645 1.37069 D17 -2.79518 0.00004 -0.00737 0.00056 -0.00680 -2.80198 D18 -0.81499 0.00004 -0.00773 -0.00047 -0.00819 -0.82318 D19 -0.64252 0.00001 -0.00905 0.00103 -0.00801 -0.65053 D20 1.46835 -0.00001 -0.00939 0.00103 -0.00836 1.45998 D21 -2.83465 -0.00002 -0.00975 -0.00000 -0.00976 -2.84440 D22 -3.09591 0.00004 -0.00856 0.00000 -0.00856 -3.10446 D23 0.00674 0.00002 -0.00536 -0.00081 -0.00617 0.00057 D24 2.96041 -0.00001 -0.00176 0.00110 -0.00066 2.95975 D25 0.86069 0.00000 -0.00071 0.00164 0.00093 0.86161 D26 -1.17873 -0.00005 -0.00170 0.00079 -0.00091 -1.17964 D27 0.87814 -0.00000 -0.00142 0.00158 0.00016 0.87830 D28 -1.22158 0.00001 -0.00037 0.00212 0.00175 -1.21983 D29 3.02218 -0.00004 -0.00136 0.00127 -0.00008 3.02210 D30 -1.16618 0.00005 -0.00206 0.00230 0.00024 -1.16594 D31 3.01728 0.00007 -0.00101 0.00284 0.00183 3.01911 D32 0.97786 0.00002 -0.00200 0.00199 -0.00001 0.97785 D33 -2.70473 0.00013 0.01780 0.01967 0.03747 -2.66726 D34 0.43900 0.00008 0.02232 0.01915 0.04146 0.48046 D35 -0.55879 0.00009 0.01705 0.01911 0.03616 -0.52263 D36 2.58494 0.00003 0.02156 0.01859 0.04015 2.62509 D37 1.40465 0.00013 0.01820 0.02011 0.03830 1.44296 D38 -1.73480 0.00008 0.02271 0.01958 0.04230 -1.69250 D39 2.98016 0.00014 0.00610 0.00513 0.01128 2.99144 D40 0.22864 -0.00018 -0.01708 -0.01075 -0.02788 0.20076 D41 -0.15928 0.00008 0.01063 0.00460 0.01527 -0.14401 D42 -2.91081 -0.00024 -0.01256 -0.01128 -0.02388 -2.93469 Item Value Threshold Converged? Maximum Force 0.001195 0.002500 YES RMS Force 0.000207 0.001667 YES Maximum Displacement 0.062085 0.010000 NO RMS Displacement 0.016005 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461783 0.000000 3 C 2.407181 1.528527 0.000000 4 O 2.707352 2.426723 1.211854 0.000000 5 C 2.456036 1.546696 2.588569 3.658151 0.000000 6 C 3.830207 2.602454 3.338816 4.542739 1.535448 7 C 5.017698 3.987232 4.779085 5.969408 2.610773 8 O 6.028338 4.942601 5.732329 6.941148 3.700432 9 N 5.212823 4.444110 5.216665 6.323395 2.905035 10 O 3.605401 2.409837 1.350888 2.245071 2.857488 11 H 1.017826 2.039379 2.418279 2.250409 3.323521 12 H 1.016930 2.046068 3.267086 3.609089 2.827005 13 H 2.158230 1.108257 2.101306 2.949727 2.157905 14 H 2.500310 2.130122 3.463249 4.408686 1.096610 15 H 2.788482 2.153560 2.720562 3.665094 1.097648 16 H 4.023321 2.788458 3.655185 4.821904 2.174729 17 H 4.296561 2.925571 3.134060 4.325933 2.175936 18 H 6.189382 5.453240 6.207843 7.311354 3.912954 19 H 4.744669 4.109511 4.766156 5.783247 2.609317 20 H 4.264254 3.233227 1.873891 2.270107 3.794176 6 7 8 9 10 6 C 0.000000 7 C 1.529574 0.000000 8 O 2.406869 1.221679 0.000000 9 N 2.469387 1.372350 2.268057 0.000000 10 O 3.023590 4.374004 5.226622 4.912291 0.000000 11 H 4.612998 5.904417 6.898185 6.145745 3.756284 12 H 4.090781 5.163126 6.073327 5.408427 4.403694 13 H 2.671950 4.107426 4.845443 4.852015 2.766128 14 H 2.160035 2.795632 3.812263 2.910275 3.921801 15 H 2.194630 2.956821 4.158830 2.811017 2.892036 16 H 1.095540 2.103390 2.518685 3.285335 3.443418 17 H 1.095811 2.128726 2.850023 2.999830 2.394825 18 H 3.382313 2.039958 2.482087 1.010711 5.835489 19 H 2.651687 2.091246 3.171757 1.008379 4.553039 20 H 3.965558 5.258847 6.081233 5.747538 0.976904 11 12 13 14 15 11 H 0.000000 12 H 1.646720 0.000000 13 H 2.570850 2.348170 0.000000 14 H 3.501090 2.510668 2.599939 0.000000 15 H 3.577056 3.372892 3.039451 1.753786 0.000000 16 H 4.748598 4.093751 2.406045 2.565323 3.094644 17 H 4.925825 4.745019 3.024742 3.070899 2.517389 18 H 7.133842 6.345493 5.833667 3.840342 3.774642 19 H 5.641977 5.067660 4.729791 2.702481 2.164734 20 H 4.224479 5.127582 3.580183 4.851390 3.698586 16 17 18 19 20 16 H 0.000000 17 H 1.750598 0.000000 18 H 4.108161 3.835753 0.000000 19 H 3.630366 3.076712 1.729634 0.000000 20 H 4.373587 3.231371 6.635328 5.335286 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.997605 1.829434 -0.120235 2 6 0 -1.279716 0.598933 -0.447821 3 6 0 -2.130140 -0.567759 0.054179 4 8 0 -3.320654 -0.500118 0.270261 5 6 0 0.146090 0.661303 0.148380 6 6 0 1.157273 -0.313916 -0.471343 7 6 0 2.625759 -0.120148 -0.089769 8 8 0 3.532011 -0.462926 -0.833887 9 7 0 2.870854 0.451253 1.133658 10 8 0 -1.435921 -1.717798 0.196903 11 1 0 -2.998407 1.672658 -0.219167 12 1 0 -1.729444 2.569807 -0.763728 13 1 0 -1.179739 0.421936 -1.537275 14 1 0 0.496134 1.689050 -0.005756 15 1 0 0.062685 0.527454 1.234639 16 1 0 1.131333 -0.246837 -1.564520 17 1 0 0.892304 -1.348283 -0.225015 18 1 0 3.830554 0.460625 1.450557 19 1 0 2.145400 0.575774 1.822889 20 1 0 -2.082644 -2.390731 0.485440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6706704 0.5999903 0.5415868 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.1070507170 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742273866 A.U. after 12 cycles Convg = 0.5482D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001498344 RMS 0.000231853 Step number 16 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00063 0.00252 0.00281 0.00737 0.00787 Eigenvalues --- 0.02225 0.03179 0.03357 0.03523 0.03905 Eigenvalues --- 0.04213 0.04271 0.04596 0.04834 0.05273 Eigenvalues --- 0.05424 0.05648 0.07260 0.08833 0.10337 Eigenvalues --- 0.12624 0.13503 0.15973 0.16049 0.16084 Eigenvalues --- 0.16113 0.17464 0.18572 0.20645 0.22189 Eigenvalues --- 0.24101 0.24631 0.25258 0.26983 0.27175 Eigenvalues --- 0.30065 0.32689 0.34243 0.34343 0.34418 Eigenvalues --- 0.34533 0.35061 0.38274 0.39564 0.39946 Eigenvalues --- 0.43917 0.44022 0.59363 0.61438 0.64244 Eigenvalues --- 0.76124 0.80617 0.95424 1.083951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.350 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.34837 -1.64456 -0.56156 0.60085 0.35245 DIIS coeff's: -0.11206 0.01651 Cosine: 0.978 > 0.500 Length: 1.699 GDIIS step was calculated using 7 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01858479 RMS(Int)= 0.00028510 Iteration 2 RMS(Cart)= 0.00037349 RMS(Int)= 0.00007336 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00007336 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76237 -0.00020 -0.00028 0.00021 -0.00006 2.76231 R2 1.92341 0.00004 0.00010 -0.00005 0.00006 1.92347 R3 1.92172 -0.00001 -0.00009 0.00007 -0.00002 1.92170 R4 2.88850 -0.00071 0.00016 -0.00066 -0.00050 2.88800 R5 2.92283 0.00008 0.00035 0.00019 0.00054 2.92338 R6 2.09430 0.00020 0.00000 -0.00017 -0.00016 2.09414 R7 2.29007 -0.00012 -0.00057 0.00011 -0.00046 2.28961 R8 2.55281 0.00150 0.00144 0.00041 0.00185 2.55466 R9 2.90158 0.00002 -0.00004 0.00011 0.00008 2.90165 R10 2.07229 0.00002 -0.00003 0.00007 0.00004 2.07233 R11 2.07425 0.00000 0.00014 -0.00020 -0.00006 2.07419 R12 2.89048 -0.00015 0.00008 -0.00008 0.00000 2.89048 R13 2.07027 0.00002 -0.00029 -0.00012 -0.00041 2.06986 R14 2.07078 -0.00007 0.00011 0.00004 0.00015 2.07093 R15 2.30864 0.00051 -0.00002 0.00030 0.00028 2.30892 R16 2.59336 -0.00092 -0.00219 -0.00051 -0.00270 2.59067 R17 1.90997 0.00010 -0.00138 0.00024 -0.00114 1.90883 R18 1.90556 0.00013 -0.00128 0.00020 -0.00108 1.90448 R19 1.84608 -0.00042 -0.00128 0.00010 -0.00117 1.84491 A1 1.90864 -0.00004 -0.00011 0.00023 0.00013 1.90876 A2 1.91936 0.00000 -0.00030 0.00099 0.00068 1.92004 A3 1.88591 0.00001 -0.00001 0.00001 -0.00001 1.88590 A4 1.87096 -0.00015 0.00014 0.00079 0.00093 1.87189 A5 1.90964 -0.00010 -0.00014 -0.00026 -0.00040 1.90924 A6 1.98127 0.00004 0.00008 -0.00050 -0.00041 1.98085 A7 2.00101 0.00034 -0.00025 0.00011 -0.00014 2.00087 A8 1.82465 -0.00012 0.00017 0.00006 0.00024 1.82489 A9 1.87780 0.00000 -0.00000 -0.00021 -0.00021 1.87760 A10 2.16824 0.00031 0.00106 0.00030 0.00137 2.16960 A11 1.98076 -0.00005 -0.00045 -0.00024 -0.00069 1.98007 A12 2.13356 -0.00026 -0.00062 -0.00007 -0.00068 2.13288 A13 2.01075 0.00011 0.00068 -0.00014 0.00054 2.01129 A14 1.85237 -0.00001 -0.00121 0.00080 -0.00041 1.85196 A15 1.88231 0.00002 0.00037 -0.00039 -0.00002 1.88229 A16 1.90531 -0.00008 -0.00004 -0.00018 -0.00022 1.90509 A17 1.95197 -0.00003 0.00086 0.00016 0.00101 1.95299 A18 1.85213 -0.00001 -0.00089 -0.00022 -0.00112 1.85102 A19 2.03881 -0.00012 -0.00259 -0.00083 -0.00342 2.03538 A20 1.92651 -0.00002 0.00012 -0.00030 -0.00018 1.92632 A21 1.92789 0.00004 0.00025 -0.00055 -0.00030 1.92759 A22 1.83786 0.00006 0.00002 -0.00001 0.00001 1.83787 A23 1.87093 0.00004 0.00135 0.00104 0.00238 1.87331 A24 1.85082 0.00001 0.00122 0.00086 0.00208 1.85290 A25 2.12315 -0.00005 0.00118 0.00019 0.00137 2.12452 A26 2.03376 0.00010 -0.00179 0.00005 -0.00174 2.03202 A27 2.12626 -0.00005 0.00058 -0.00025 0.00033 2.12659 A28 2.04088 -0.00001 0.00477 0.00131 0.00568 2.04656 A29 2.13207 0.00009 0.00241 0.00209 0.00411 2.13618 A30 2.05744 -0.00002 0.00393 0.00117 0.00468 2.06213 A31 1.85191 -0.00019 -0.00131 0.00026 -0.00105 1.85085 D1 -0.62538 0.00013 0.01074 -0.00175 0.00899 -0.61639 D2 -2.80511 -0.00013 0.01104 -0.00223 0.00881 -2.79630 D3 1.38041 -0.00009 0.01107 -0.00145 0.00963 1.39004 D4 -2.69361 0.00014 0.01100 -0.00249 0.00852 -2.68510 D5 1.40985 -0.00012 0.01131 -0.00297 0.00833 1.41818 D6 -0.68782 -0.00008 0.01134 -0.00219 0.00916 -0.67866 D7 0.37222 0.00006 -0.01211 0.00009 -0.01203 0.36019 D8 -2.80677 -0.00006 -0.01192 -0.00018 -0.01210 -2.81887 D9 2.49557 0.00005 -0.01235 0.00041 -0.01195 2.48362 D10 -0.68342 -0.00007 -0.01216 0.00013 -0.01202 -0.69544 D11 -1.73592 0.00015 -0.01237 0.00025 -0.01212 -1.74804 D12 1.36828 0.00003 -0.01218 -0.00002 -0.01220 1.35608 D13 -2.81039 0.00006 -0.00140 0.00016 -0.00123 -2.81162 D14 -0.69988 0.00002 -0.00190 0.00043 -0.00147 -0.70135 D15 1.27892 0.00001 -0.00333 0.00038 -0.00295 1.27597 D16 1.37069 0.00010 -0.00130 -0.00074 -0.00204 1.36865 D17 -2.80198 0.00006 -0.00180 -0.00048 -0.00228 -2.80426 D18 -0.82318 0.00004 -0.00323 -0.00053 -0.00376 -0.82694 D19 -0.65053 0.00006 -0.00137 -0.00075 -0.00212 -0.65265 D20 1.45998 0.00001 -0.00187 -0.00048 -0.00236 1.45763 D21 -2.84440 0.00000 -0.00330 -0.00054 -0.00384 -2.84824 D22 -3.10446 0.00023 -0.00404 0.00218 -0.00185 -3.10632 D23 0.00057 0.00013 -0.00380 0.00193 -0.00188 -0.00130 D24 2.95975 -0.00004 0.00129 -0.00507 -0.00377 2.95597 D25 0.86161 -0.00002 0.00305 -0.00422 -0.00116 0.86045 D26 -1.17964 -0.00005 0.00134 -0.00476 -0.00342 -1.18306 D27 0.87830 -0.00004 0.00244 -0.00588 -0.00344 0.87486 D28 -1.21983 -0.00002 0.00420 -0.00503 -0.00083 -1.22067 D29 3.02210 -0.00005 0.00248 -0.00557 -0.00309 3.01901 D30 -1.16594 0.00004 0.00305 -0.00558 -0.00253 -1.16848 D31 3.01911 0.00007 0.00481 -0.00473 0.00008 3.01918 D32 0.97785 0.00004 0.00309 -0.00527 -0.00218 0.97567 D33 -2.66726 0.00012 0.03452 0.01209 0.04660 -2.62066 D34 0.48046 0.00007 0.03887 0.01339 0.05226 0.53272 D35 -0.52263 0.00007 0.03299 0.01115 0.04415 -0.47849 D36 2.62509 0.00002 0.03735 0.01246 0.04981 2.67490 D37 1.44296 0.00013 0.03495 0.01257 0.04752 1.49047 D38 -1.69250 0.00007 0.03930 0.01387 0.05318 -1.63933 D39 2.99144 0.00008 0.00999 0.00451 0.01455 3.00599 D40 0.20076 -0.00011 -0.02633 -0.01037 -0.03675 0.16401 D41 -0.14401 0.00002 0.01435 0.00581 0.02021 -0.12380 D42 -2.93469 -0.00017 -0.02196 -0.00906 -0.03108 -2.96577 Item Value Threshold Converged? Maximum Force 0.001498 0.002500 YES RMS Force 0.000232 0.001667 YES Maximum Displacement 0.090068 0.010000 NO RMS Displacement 0.018578 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461749 0.000000 3 C 2.407760 1.528263 0.000000 4 O 2.707378 2.427135 1.211611 0.000000 5 C 2.455901 1.546984 2.588477 3.655612 0.000000 6 C 3.830644 2.603177 3.338146 4.541495 1.535489 7 C 5.014364 3.985741 4.778615 5.966815 2.608060 8 O 6.011683 4.934383 5.736647 6.944234 3.690421 9 N 5.226686 4.450511 5.208377 6.311034 2.912708 10 O 3.608254 2.409867 1.351867 2.245312 2.861516 11 H 1.017856 2.039458 2.416337 2.248391 3.322338 12 H 1.016917 2.046497 3.266155 3.607894 2.831325 13 H 2.157848 1.108171 2.101201 2.954565 2.157936 14 H 2.500244 2.130074 3.463248 4.406774 1.096632 15 H 2.786816 2.153771 2.721954 3.660049 1.097616 16 H 4.023974 2.788578 3.653114 4.822222 2.174469 17 H 4.297760 2.927684 3.134599 4.325403 2.175811 18 H 6.196996 5.457375 6.203514 7.302148 3.917306 19 H 4.765302 4.118581 4.755323 5.766991 2.622544 20 H 4.265618 3.232295 1.873579 2.269120 3.795723 6 7 8 9 10 6 C 0.000000 7 C 1.529576 0.000000 8 O 2.407902 1.221829 0.000000 9 N 2.466876 1.370923 2.267123 0.000000 10 O 3.022443 4.377367 5.242611 4.898701 0.000000 11 H 4.613440 5.901349 6.885382 6.154189 3.755656 12 H 4.095116 5.164043 6.053167 5.437315 4.404208 13 H 2.673358 4.106490 4.835222 4.861414 2.760391 14 H 2.159925 2.790403 3.787047 2.936346 3.925280 15 H 2.195364 2.955398 4.156979 2.807935 2.904130 16 H 1.095322 2.103241 2.510807 3.292244 3.435501 17 H 1.095889 2.130575 2.871030 2.976492 2.394364 18 H 3.382523 2.041629 2.485047 1.010109 5.831313 19 H 2.648892 2.091765 3.173530 1.007808 4.535241 20 H 3.963496 5.261195 6.100852 5.727034 0.976284 11 12 13 14 15 11 H 0.000000 12 H 1.646728 0.000000 13 H 2.574158 2.345926 0.000000 14 H 3.501000 2.516544 2.598660 0.000000 15 H 3.572207 3.375878 3.039838 1.753042 0.000000 16 H 4.750984 4.097534 2.406836 2.565245 3.094866 17 H 4.926496 4.749417 3.029283 3.070620 2.517311 18 H 7.137692 6.364863 5.840040 3.854099 3.772973 19 H 5.653993 5.105472 4.740791 2.741162 2.165134 20 H 4.222200 5.126497 3.575912 4.852887 3.706331 16 17 18 19 20 16 H 0.000000 17 H 1.751857 0.000000 18 H 4.113945 3.823536 0.000000 19 H 3.636458 3.047853 1.731063 0.000000 20 H 4.366483 3.229859 6.625712 5.308236 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.994885 1.833289 -0.100459 2 6 0 -1.279002 0.605403 -0.441808 3 6 0 -2.130107 -0.566162 0.046701 4 8 0 -3.317996 -0.498643 0.275528 5 6 0 0.147198 0.659548 0.155002 6 6 0 1.157325 -0.311013 -0.473790 7 6 0 2.625234 -0.115623 -0.090814 8 8 0 3.532881 -0.405911 -0.855520 9 7 0 2.867312 0.388770 1.160751 10 8 0 -1.438815 -1.722215 0.161607 11 1 0 -2.996398 1.676804 -0.192731 12 1 0 -1.732093 2.578653 -0.740376 13 1 0 -1.179093 0.441123 -1.533171 14 1 0 0.498680 1.688224 0.010477 15 1 0 0.063429 0.517005 1.240094 16 1 0 1.130857 -0.234087 -1.566087 17 1 0 0.892594 -1.347160 -0.234434 18 1 0 3.827697 0.410452 1.473020 19 1 0 2.140405 0.492089 1.851121 20 1 0 -2.085523 -2.396292 0.445365 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6684203 0.5994608 0.5425856 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.1201798980 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742298495 A.U. after 12 cycles Convg = 0.5025D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000934037 RMS 0.000179089 Step number 17 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.22D+00 RLast= 1.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00052 0.00193 0.00254 0.00629 0.00801 Eigenvalues --- 0.02297 0.03165 0.03356 0.03516 0.03907 Eigenvalues --- 0.04262 0.04346 0.04508 0.04768 0.05278 Eigenvalues --- 0.05484 0.05746 0.07197 0.08832 0.10304 Eigenvalues --- 0.12645 0.13485 0.15966 0.16062 0.16107 Eigenvalues --- 0.16251 0.17465 0.18602 0.20287 0.22232 Eigenvalues --- 0.24073 0.24515 0.24907 0.26941 0.27281 Eigenvalues --- 0.30138 0.32193 0.34243 0.34347 0.34401 Eigenvalues --- 0.34541 0.34773 0.37835 0.39505 0.40027 Eigenvalues --- 0.43926 0.44007 0.59664 0.61262 0.65129 Eigenvalues --- 0.67677 0.77082 0.94880 1.096231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.294 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02954439 RMS(Int)= 0.00073385 Iteration 2 RMS(Cart)= 0.00092718 RMS(Int)= 0.00018623 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00018623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018623 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76231 -0.00019 0.00000 -0.00032 -0.00032 2.76199 R2 1.92347 0.00001 0.00000 0.00003 0.00003 1.92350 R3 1.92170 -0.00004 0.00000 -0.00015 -0.00015 1.92155 R4 2.88800 -0.00069 0.00000 -0.00172 -0.00172 2.88628 R5 2.92338 0.00002 0.00000 0.00048 0.00048 2.92385 R6 2.09414 0.00020 0.00000 -0.00003 -0.00003 2.09411 R7 2.28961 0.00015 0.00000 -0.00044 -0.00044 2.28917 R8 2.55466 0.00093 0.00000 0.00264 0.00264 2.55730 R9 2.90165 0.00014 0.00000 0.00075 0.00075 2.90241 R10 2.07233 0.00001 0.00000 0.00006 0.00006 2.07240 R11 2.07419 0.00003 0.00000 -0.00003 -0.00003 2.07416 R12 2.89048 -0.00015 0.00000 -0.00029 -0.00029 2.89019 R13 2.06986 0.00003 0.00000 -0.00059 -0.00059 2.06927 R14 2.07093 -0.00009 0.00000 0.00009 0.00009 2.07102 R15 2.30892 0.00055 0.00000 0.00066 0.00066 2.30958 R16 2.59067 -0.00037 0.00000 -0.00372 -0.00372 2.58695 R17 1.90883 0.00044 0.00000 -0.00097 -0.00097 1.90786 R18 1.90448 0.00045 0.00000 -0.00089 -0.00089 1.90359 R19 1.84491 0.00015 0.00000 -0.00098 -0.00098 1.84393 A1 1.90876 -0.00000 0.00000 0.00036 0.00036 1.90912 A2 1.92004 -0.00006 0.00000 0.00011 0.00011 1.92016 A3 1.88590 0.00003 0.00000 0.00007 0.00007 1.88596 A4 1.87189 -0.00019 0.00000 0.00029 0.00029 1.87218 A5 1.90924 -0.00005 0.00000 -0.00036 -0.00036 1.90888 A6 1.98085 0.00006 0.00000 0.00001 0.00001 1.98087 A7 2.00087 0.00029 0.00000 -0.00014 -0.00014 2.00074 A8 1.82489 -0.00009 0.00000 0.00003 0.00003 1.82492 A9 1.87760 -0.00002 0.00000 0.00018 0.00018 1.87777 A10 2.16960 0.00020 0.00000 0.00184 0.00184 2.17144 A11 1.98007 -0.00004 0.00000 -0.00102 -0.00102 1.97905 A12 2.13288 -0.00016 0.00000 -0.00085 -0.00085 2.13203 A13 2.01129 0.00011 0.00000 0.00058 0.00057 2.01186 A14 1.85196 -0.00002 0.00000 -0.00064 -0.00064 1.85132 A15 1.88229 0.00001 0.00000 0.00033 0.00033 1.88262 A16 1.90509 -0.00007 0.00000 -0.00027 -0.00027 1.90482 A17 1.95299 -0.00003 0.00000 0.00117 0.00117 1.95416 A18 1.85102 -0.00000 0.00000 -0.00145 -0.00145 1.84957 A19 2.03538 -0.00015 0.00000 -0.00606 -0.00606 2.02933 A20 1.92632 0.00001 0.00000 0.00009 0.00008 1.92641 A21 1.92759 0.00004 0.00000 -0.00067 -0.00067 1.92692 A22 1.83787 0.00007 0.00000 0.00050 0.00049 1.83836 A23 1.87331 0.00005 0.00000 0.00370 0.00370 1.87701 A24 1.85290 -0.00000 0.00000 0.00338 0.00338 1.85628 A25 2.12452 -0.00000 0.00000 0.00243 0.00242 2.12694 A26 2.03202 0.00007 0.00000 -0.00275 -0.00276 2.02926 A27 2.12659 -0.00007 0.00000 0.00026 0.00025 2.12684 A28 2.04656 -0.00008 0.00000 0.00796 0.00694 2.05350 A29 2.13618 0.00015 0.00000 0.00697 0.00595 2.14213 A30 2.06213 -0.00004 0.00000 0.00667 0.00563 2.06776 A31 1.85085 -0.00005 0.00000 -0.00109 -0.00109 1.84976 D1 -0.61639 0.00009 0.00000 0.00709 0.00709 -0.60931 D2 -2.79630 -0.00012 0.00000 0.00729 0.00729 -2.78901 D3 1.39004 -0.00010 0.00000 0.00731 0.00731 1.39735 D4 -2.68510 0.00010 0.00000 0.00672 0.00672 -2.67838 D5 1.41818 -0.00011 0.00000 0.00692 0.00692 1.42510 D6 -0.67866 -0.00009 0.00000 0.00694 0.00694 -0.67172 D7 0.36019 0.00007 0.00000 -0.01201 -0.01201 0.34818 D8 -2.81887 -0.00004 0.00000 -0.01286 -0.01286 -2.83173 D9 2.48362 0.00006 0.00000 -0.01234 -0.01234 2.47128 D10 -0.69544 -0.00005 0.00000 -0.01319 -0.01319 -0.70863 D11 -1.74804 0.00013 0.00000 -0.01218 -0.01218 -1.76022 D12 1.35608 0.00002 0.00000 -0.01303 -0.01303 1.34305 D13 -2.81162 0.00003 0.00000 -0.00134 -0.00134 -2.81296 D14 -0.70135 -0.00001 0.00000 -0.00178 -0.00178 -0.70312 D15 1.27597 -0.00001 0.00000 -0.00358 -0.00358 1.27239 D16 1.36865 0.00011 0.00000 -0.00136 -0.00136 1.36729 D17 -2.80426 0.00007 0.00000 -0.00180 -0.00180 -2.80606 D18 -0.82694 0.00006 0.00000 -0.00361 -0.00361 -0.83055 D19 -0.65265 0.00007 0.00000 -0.00143 -0.00143 -0.65408 D20 1.45763 0.00003 0.00000 -0.00187 -0.00187 1.45575 D21 -2.84824 0.00002 0.00000 -0.00368 -0.00368 -2.85192 D22 -3.10632 0.00027 0.00000 0.00114 0.00114 -3.10517 D23 -0.00130 0.00017 0.00000 0.00038 0.00038 -0.00092 D24 2.95597 -0.00003 0.00000 -0.00259 -0.00259 2.95339 D25 0.86045 -0.00002 0.00000 0.00103 0.00103 0.86148 D26 -1.18306 -0.00005 0.00000 -0.00277 -0.00277 -1.18583 D27 0.87486 -0.00002 0.00000 -0.00195 -0.00195 0.87291 D28 -1.22067 -0.00001 0.00000 0.00166 0.00166 -1.21900 D29 3.01901 -0.00004 0.00000 -0.00213 -0.00213 3.01687 D30 -1.16848 0.00004 0.00000 -0.00070 -0.00070 -1.16918 D31 3.01918 0.00005 0.00000 0.00291 0.00291 3.02210 D32 0.97567 0.00002 0.00000 -0.00088 -0.00088 0.97479 D33 -2.62066 0.00012 0.00000 0.07410 0.07410 -2.54656 D34 0.53272 0.00003 0.00000 0.08026 0.08026 0.61298 D35 -0.47849 0.00009 0.00000 0.07068 0.07068 -0.40781 D36 2.67490 -0.00000 0.00000 0.07684 0.07684 2.75174 D37 1.49047 0.00014 0.00000 0.07632 0.07632 1.56680 D38 -1.63933 0.00005 0.00000 0.08248 0.08248 -1.55684 D39 3.00599 0.00007 0.00000 0.02579 0.02589 3.03188 D40 0.16401 -0.00003 0.00000 -0.05761 -0.05770 0.10631 D41 -0.12380 -0.00002 0.00000 0.03194 0.03203 -0.09176 D42 -2.96577 -0.00012 0.00000 -0.05146 -0.05156 -3.01733 Item Value Threshold Converged? Maximum Force 0.000934 0.002500 YES RMS Force 0.000179 0.001667 YES Maximum Displacement 0.140340 0.010000 NO RMS Displacement 0.029523 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461580 0.000000 3 C 2.407145 1.527353 0.000000 4 O 2.706481 2.427264 1.211375 0.000000 5 C 2.455660 1.547236 2.587812 3.652594 0.000000 6 C 3.831328 2.604200 3.337680 4.540406 1.535887 7 C 5.009159 3.983060 4.776941 5.962741 2.603379 8 O 5.983979 4.920617 5.742760 6.948468 3.672858 9 N 5.250147 4.460921 5.194300 6.292878 2.926242 10 O 3.610397 2.409420 1.353264 2.245827 2.865249 11 H 1.017874 2.039568 2.414020 2.246329 3.321331 12 H 1.016840 2.046368 3.264144 3.606319 2.834428 13 H 2.157698 1.108158 2.100431 2.959009 2.158278 14 H 2.500015 2.129829 3.462441 4.404177 1.096665 15 H 2.785053 2.154227 2.723201 3.654783 1.097600 16 H 4.025561 2.790114 3.653072 4.824599 2.174646 17 H 4.298624 2.929507 3.135068 4.324601 2.175715 18 H 6.209333 5.463279 6.194809 7.288118 3.924057 19 H 4.799390 4.133335 4.737155 5.743401 2.645297 20 H 4.266471 3.230898 1.873676 2.268374 3.797507 6 7 8 9 10 6 C 0.000000 7 C 1.529425 0.000000 8 O 2.409657 1.222179 0.000000 9 N 2.463010 1.368955 2.265832 0.000000 10 O 3.021376 4.380191 5.267532 4.871967 0.000000 11 H 4.614237 5.896724 6.863671 6.169893 3.755045 12 H 4.098702 5.162169 6.016840 5.479876 4.403719 13 H 2.675163 4.105717 4.820361 4.876549 2.753559 14 H 2.160104 2.783046 3.745637 2.980290 3.928344 15 H 2.196536 2.950902 4.149717 2.804386 2.916671 16 H 1.095009 2.103265 2.500411 3.301518 3.429457 17 H 1.095936 2.133253 2.904431 2.939824 2.393811 18 H 3.382501 2.043620 2.488416 1.009598 5.818838 19 H 2.645526 2.092883 3.176249 1.007338 4.500443 20 H 3.961641 5.263441 6.131803 5.691409 0.975768 11 12 13 14 15 11 H 0.000000 12 H 1.646721 0.000000 13 H 2.577010 2.344044 0.000000 14 H 3.500754 2.520780 2.597726 0.000000 15 H 3.568075 3.377520 3.040652 1.752102 0.000000 16 H 4.754415 4.101108 2.409489 2.564644 3.095617 17 H 4.927065 4.752681 3.033247 3.070418 2.517822 18 H 7.145048 6.391318 5.850138 3.877102 3.769160 19 H 5.676138 5.161666 4.758438 2.804496 2.168511 20 H 4.220024 5.124586 3.569837 4.854490 3.715653 16 17 18 19 20 16 H 0.000000 17 H 1.753863 0.000000 18 H 4.121596 3.804702 0.000000 19 H 3.645473 3.003665 1.733131 0.000000 20 H 4.360940 3.228337 6.606632 5.261528 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.991404 1.838126 -0.056344 2 6 0 -1.277987 0.617900 -0.428233 3 6 0 -2.129650 -0.563414 0.032171 4 8 0 -3.314535 -0.499396 0.275851 5 6 0 0.148983 0.655592 0.168657 6 6 0 1.157697 -0.302062 -0.482758 7 6 0 2.623924 -0.108428 -0.093111 8 8 0 3.533504 -0.305784 -0.885220 9 7 0 2.861674 0.277194 1.198713 10 8 0 -1.441690 -1.726640 0.102460 11 1 0 -2.993618 1.683756 -0.144686 12 1 0 -1.732989 2.596827 -0.682091 13 1 0 -1.179345 0.480159 -1.523363 14 1 0 0.501888 1.686761 0.046906 15 1 0 0.065897 0.490553 1.250592 16 1 0 1.131797 -0.199423 -1.572638 17 1 0 0.892491 -1.342760 -0.264377 18 1 0 3.822354 0.317171 1.506580 19 1 0 2.132504 0.342545 1.890645 20 1 0 -2.088904 -2.405792 0.370766 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6665334 0.5988431 0.5441724 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.1752937373 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742325270 A.U. after 12 cycles Convg = 0.7838D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000644208 RMS 0.000159206 Step number 18 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 2.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00164 0.00258 0.00579 0.00806 Eigenvalues --- 0.02333 0.03178 0.03362 0.03496 0.03923 Eigenvalues --- 0.04120 0.04265 0.04437 0.04697 0.05283 Eigenvalues --- 0.05465 0.05638 0.07103 0.08828 0.10261 Eigenvalues --- 0.12656 0.13458 0.15964 0.16067 0.16113 Eigenvalues --- 0.16221 0.17536 0.18591 0.19975 0.22236 Eigenvalues --- 0.23921 0.24246 0.24975 0.26946 0.27227 Eigenvalues --- 0.30141 0.31491 0.34239 0.34340 0.34365 Eigenvalues --- 0.34484 0.34563 0.36969 0.38926 0.40128 Eigenvalues --- 0.43922 0.44008 0.57342 0.61288 0.66096 Eigenvalues --- 0.74102 0.79258 0.94715 1.080611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.201 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05105706 RMS(Int)= 0.00203507 Iteration 2 RMS(Cart)= 0.00258072 RMS(Int)= 0.00041506 Iteration 3 RMS(Cart)= 0.00000777 RMS(Int)= 0.00041504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041504 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76199 -0.00005 0.00000 -0.00039 -0.00039 2.76160 R2 1.92350 -0.00003 0.00000 -0.00007 -0.00007 1.92343 R3 1.92155 0.00000 0.00000 -0.00011 -0.00011 1.92144 R4 2.88628 -0.00031 0.00000 -0.00219 -0.00219 2.88409 R5 2.92385 -0.00003 0.00000 0.00050 0.00050 2.92435 R6 2.09411 0.00017 0.00000 0.00014 0.00014 2.09425 R7 2.28917 0.00037 0.00000 -0.00034 -0.00034 2.28883 R8 2.55730 0.00013 0.00000 0.00317 0.00317 2.56046 R9 2.90241 0.00016 0.00000 0.00117 0.00117 2.90357 R10 2.07240 0.00001 0.00000 0.00012 0.00012 2.07252 R11 2.07416 -0.00001 0.00000 -0.00025 -0.00025 2.07391 R12 2.89019 -0.00008 0.00000 -0.00047 -0.00047 2.88973 R13 2.06927 0.00004 0.00000 -0.00086 -0.00086 2.06841 R14 2.07102 -0.00009 0.00000 0.00011 0.00011 2.07113 R15 2.30958 0.00037 0.00000 0.00090 0.00090 2.31048 R16 2.58695 0.00050 0.00000 -0.00392 -0.00392 2.58303 R17 1.90786 0.00064 0.00000 -0.00064 -0.00064 1.90723 R18 1.90359 0.00064 0.00000 -0.00054 -0.00054 1.90305 R19 1.84393 0.00061 0.00000 -0.00050 -0.00050 1.84343 A1 1.90912 -0.00000 0.00000 0.00069 0.00069 1.90980 A2 1.92016 -0.00002 0.00000 0.00074 0.00074 1.92090 A3 1.88596 0.00002 0.00000 0.00054 0.00054 1.88650 A4 1.87218 -0.00010 0.00000 0.00162 0.00162 1.87380 A5 1.90888 -0.00005 0.00000 -0.00069 -0.00069 1.90818 A6 1.98087 0.00005 0.00000 0.00018 0.00018 1.98104 A7 2.00074 0.00021 0.00000 -0.00084 -0.00084 1.99990 A8 1.82492 -0.00006 0.00000 -0.00008 -0.00009 1.82483 A9 1.87777 -0.00004 0.00000 -0.00017 -0.00017 1.87760 A10 2.17144 0.00004 0.00000 0.00271 0.00271 2.17415 A11 1.97905 0.00006 0.00000 -0.00163 -0.00163 1.97742 A12 2.13203 -0.00010 0.00000 -0.00116 -0.00116 2.13087 A13 2.01186 0.00010 0.00000 0.00034 0.00034 2.01220 A14 1.85132 -0.00000 0.00000 -0.00029 -0.00029 1.85104 A15 1.88262 -0.00001 0.00000 0.00059 0.00058 1.88320 A16 1.90482 -0.00009 0.00000 -0.00058 -0.00058 1.90424 A17 1.95416 -0.00002 0.00000 0.00145 0.00145 1.95561 A18 1.84957 0.00002 0.00000 -0.00179 -0.00179 1.84778 A19 2.02933 -0.00016 0.00000 -0.01007 -0.01009 2.01924 A20 1.92641 -0.00001 0.00000 -0.00068 -0.00070 1.92571 A21 1.92692 0.00004 0.00000 -0.00093 -0.00092 1.92601 A22 1.83836 0.00008 0.00000 0.00102 0.00099 1.83935 A23 1.87701 0.00007 0.00000 0.00663 0.00662 1.88363 A24 1.85628 0.00000 0.00000 0.00555 0.00554 1.86182 A25 2.12694 0.00002 0.00000 0.00401 0.00399 2.13093 A26 2.02926 0.00008 0.00000 -0.00410 -0.00411 2.02515 A27 2.12684 -0.00010 0.00000 -0.00005 -0.00006 2.12678 A28 2.05350 -0.00009 0.00000 0.00867 0.00637 2.05987 A29 2.14213 0.00015 0.00000 0.00794 0.00565 2.14778 A30 2.06776 -0.00006 0.00000 0.00670 0.00440 2.07215 A31 1.84976 0.00007 0.00000 -0.00116 -0.00116 1.84861 D1 -0.60931 0.00004 0.00000 0.00614 0.00614 -0.60317 D2 -2.78901 -0.00011 0.00000 0.00656 0.00656 -2.78245 D3 1.39735 -0.00006 0.00000 0.00715 0.00715 1.40450 D4 -2.67838 0.00003 0.00000 0.00462 0.00462 -2.67376 D5 1.42510 -0.00012 0.00000 0.00504 0.00504 1.43014 D6 -0.67172 -0.00007 0.00000 0.00563 0.00563 -0.66609 D7 0.34818 0.00007 0.00000 -0.01927 -0.01927 0.32891 D8 -2.83173 0.00000 0.00000 -0.02171 -0.02171 -2.85344 D9 2.47128 0.00006 0.00000 -0.01952 -0.01952 2.45177 D10 -0.70863 -0.00000 0.00000 -0.02195 -0.02195 -0.73058 D11 -1.76022 0.00009 0.00000 -0.02022 -0.02022 -1.78044 D12 1.34305 0.00002 0.00000 -0.02266 -0.02266 1.32039 D13 -2.81296 0.00007 0.00000 0.00430 0.00430 -2.80866 D14 -0.70312 0.00002 0.00000 0.00357 0.00357 -0.69956 D15 1.27239 0.00003 0.00000 0.00164 0.00164 1.27403 D16 1.36729 0.00010 0.00000 0.00329 0.00329 1.37058 D17 -2.80606 0.00004 0.00000 0.00256 0.00256 -2.80350 D18 -0.83055 0.00006 0.00000 0.00063 0.00063 -0.82992 D19 -0.65408 0.00008 0.00000 0.00399 0.00399 -0.65010 D20 1.45575 0.00002 0.00000 0.00325 0.00325 1.45901 D21 -2.85192 0.00004 0.00000 0.00133 0.00133 -2.85059 D22 -3.10517 0.00023 0.00000 0.00472 0.00471 -3.10046 D23 -0.00092 0.00017 0.00000 0.00244 0.00244 0.00152 D24 2.95339 -0.00003 0.00000 0.00028 0.00028 2.95366 D25 0.86148 -0.00001 0.00000 0.00663 0.00662 0.86809 D26 -1.18583 -0.00002 0.00000 0.00079 0.00079 -1.18504 D27 0.87291 -0.00002 0.00000 0.00085 0.00085 0.87376 D28 -1.21900 -0.00000 0.00000 0.00720 0.00719 -1.21181 D29 3.01687 -0.00002 0.00000 0.00136 0.00137 3.01824 D30 -1.16918 0.00002 0.00000 0.00256 0.00256 -1.16661 D31 3.02210 0.00004 0.00000 0.00891 0.00891 3.03100 D32 0.97479 0.00003 0.00000 0.00307 0.00308 0.97787 D33 -2.54656 0.00012 0.00000 0.12022 0.12021 -2.42636 D34 0.61298 0.00006 0.00000 0.12924 0.12923 0.74221 D35 -0.40781 0.00006 0.00000 0.11367 0.11366 -0.29414 D36 2.75174 -0.00000 0.00000 0.12269 0.12269 2.87443 D37 1.56680 0.00013 0.00000 0.12332 0.12333 1.69013 D38 -1.55684 0.00007 0.00000 0.13233 0.13235 -1.42449 D39 3.03188 0.00006 0.00000 0.04163 0.04172 3.07360 D40 0.10631 0.00006 0.00000 -0.08462 -0.08470 0.02162 D41 -0.09176 -0.00000 0.00000 0.05060 0.05068 -0.04109 D42 -3.01733 -0.00001 0.00000 -0.07565 -0.07574 -3.09307 Item Value Threshold Converged? Maximum Force 0.000644 0.002500 YES RMS Force 0.000159 0.001667 YES Maximum Displacement 0.222583 0.010000 NO RMS Displacement 0.050971 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461376 0.000000 3 C 2.407474 1.526195 0.000000 4 O 2.706840 2.427757 1.211196 0.000000 5 C 2.455113 1.547499 2.586364 3.647479 0.000000 6 C 3.830947 2.605221 3.338924 4.540577 1.536504 7 C 4.999796 3.978409 4.774064 5.955950 2.595498 8 O 5.932808 4.895546 5.750902 6.952879 3.639930 9 N 5.295407 4.481957 5.173660 6.266365 2.955067 10 O 3.614324 2.408506 1.354939 2.246443 2.870963 11 H 1.017835 2.039831 2.413805 2.247949 3.320271 12 H 1.016784 2.046652 3.263476 3.607911 2.836724 13 H 2.157697 1.108231 2.099422 2.966548 2.158435 14 H 2.497735 2.129885 3.460629 4.398994 1.096729 15 H 2.785684 2.154797 2.722052 3.644342 1.097466 16 H 4.024415 2.793004 3.659375 4.834017 2.174344 17 H 4.298496 2.929466 3.136018 4.324132 2.175636 18 H 6.234103 5.474541 6.179450 7.264717 3.937992 19 H 4.867677 4.164065 4.709283 5.708082 2.692362 20 H 4.269658 3.229274 1.874152 2.267624 3.801183 6 7 8 9 10 6 C 0.000000 7 C 1.529178 0.000000 8 O 2.412461 1.222654 0.000000 9 N 2.457935 1.366879 2.264354 0.000000 10 O 3.023937 4.385506 5.308797 4.828206 0.000000 11 H 4.614874 5.888875 6.823000 6.202884 3.756646 12 H 4.099158 5.154695 5.948476 5.551290 4.403774 13 H 2.674700 4.103503 4.795788 4.901400 2.741560 14 H 2.160264 2.772190 3.674007 3.059389 3.933132 15 H 2.198013 2.941228 4.129098 2.808839 2.931519 16 H 1.094556 2.103491 2.488222 3.313083 3.430945 17 H 1.095994 2.138026 2.957723 2.881920 2.395949 18 H 3.381633 2.045286 2.491011 1.009261 5.794799 19 H 2.641178 2.093866 3.178547 1.007051 4.439084 20 H 3.963723 5.268511 6.183186 5.633831 0.975503 11 12 13 14 15 11 H 0.000000 12 H 1.646965 0.000000 13 H 2.580155 2.343243 0.000000 14 H 3.498612 2.523046 2.599062 0.000000 15 H 3.566098 3.381257 3.040875 1.750860 0.000000 16 H 4.757083 4.098326 2.412121 2.561132 3.096262 17 H 4.927420 4.752573 3.030462 3.070270 2.519864 18 H 7.162045 6.435462 5.866123 3.920284 3.766375 19 H 5.725208 5.261721 4.789343 2.919004 2.190082 20 H 4.220765 5.123923 3.559241 4.857690 3.727036 16 17 18 19 20 16 H 0.000000 17 H 1.757177 0.000000 18 H 4.130643 3.773966 0.000000 19 H 3.657797 2.930986 1.734860 0.000000 20 H 4.363816 3.230246 6.572178 5.180786 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.985015 1.844411 0.040490 2 6 0 -1.276657 0.642979 -0.395872 3 6 0 -2.129080 -0.558458 0.003122 4 8 0 -3.308980 -0.505219 0.271444 5 6 0 0.151497 0.645481 0.200050 6 6 0 1.158750 -0.275697 -0.505441 7 6 0 2.621347 -0.094754 -0.097451 8 8 0 3.531299 -0.119774 -0.913687 9 7 0 2.855874 0.064261 1.239736 10 8 0 -1.447369 -1.729254 -0.016043 11 1 0 -2.988202 1.696708 -0.047763 12 1 0 -1.729086 2.633204 -0.547860 13 1 0 -1.179762 0.562375 -1.496913 14 1 0 0.505611 1.681413 0.134771 15 1 0 0.070230 0.423071 1.271667 16 1 0 1.135854 -0.107093 -1.586691 17 1 0 0.891418 -1.326452 -0.345286 18 1 0 3.814622 0.126019 1.548923 19 1 0 2.124352 0.046929 1.931637 20 1 0 -2.095788 -2.420209 0.215772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6605352 0.5984880 0.5461810 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.1961538671 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742364824 A.U. after 13 cycles Convg = 0.6371D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001664650 RMS 0.000263510 Step number 19 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 3.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00021 0.00146 0.00259 0.00563 0.00806 Eigenvalues --- 0.02304 0.03316 0.03391 0.03491 0.03966 Eigenvalues --- 0.04090 0.04255 0.04498 0.04694 0.05324 Eigenvalues --- 0.05468 0.05651 0.07090 0.08849 0.10180 Eigenvalues --- 0.12684 0.13400 0.15972 0.16068 0.16126 Eigenvalues --- 0.16216 0.17546 0.18618 0.20105 0.22423 Eigenvalues --- 0.23848 0.24423 0.25195 0.26994 0.27210 Eigenvalues --- 0.30315 0.31803 0.34241 0.34361 0.34413 Eigenvalues --- 0.34481 0.34570 0.36946 0.38909 0.40165 Eigenvalues --- 0.43923 0.44008 0.57434 0.61288 0.66048 Eigenvalues --- 0.77055 0.90743 0.95047 1.081601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.027 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.03971 -0.03971 Cosine: 0.808 > 0.500 Length: 1.280 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01521065 RMS(Int)= 0.00021358 Iteration 2 RMS(Cart)= 0.00021608 RMS(Int)= 0.00009139 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009139 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76160 -0.00000 -0.00002 0.00012 0.00011 2.76171 R2 1.92343 -0.00003 -0.00000 0.00006 0.00006 1.92349 R3 1.92144 -0.00002 -0.00000 0.00005 0.00004 1.92148 R4 2.88409 0.00003 -0.00009 -0.00086 -0.00095 2.88315 R5 2.92435 -0.00001 0.00002 -0.00056 -0.00054 2.92381 R6 2.09425 0.00009 0.00001 0.00024 0.00025 2.09450 R7 2.28883 0.00046 -0.00001 -0.00008 -0.00009 2.28874 R8 2.56046 -0.00077 0.00013 0.00101 0.00114 2.56160 R9 2.90357 0.00016 0.00005 0.00035 0.00040 2.90397 R10 2.07252 -0.00001 0.00000 0.00016 0.00016 2.07268 R11 2.07391 -0.00005 -0.00001 -0.00033 -0.00034 2.07358 R12 2.88973 -0.00007 -0.00002 -0.00029 -0.00031 2.88942 R13 2.06841 0.00009 -0.00003 0.00003 -0.00000 2.06841 R14 2.07113 -0.00016 0.00000 -0.00029 -0.00029 2.07084 R15 2.31048 0.00005 0.00004 0.00027 0.00031 2.31079 R16 2.58303 0.00166 -0.00016 -0.00029 -0.00044 2.58258 R17 1.90723 0.00073 -0.00003 0.00022 0.00020 1.90743 R18 1.90305 0.00078 -0.00002 0.00032 0.00030 1.90335 R19 1.84343 0.00083 -0.00002 0.00011 0.00009 1.84352 A1 1.90980 0.00005 0.00003 -0.00031 -0.00029 1.90952 A2 1.92090 -0.00008 0.00003 -0.00079 -0.00076 1.92014 A3 1.88650 0.00003 0.00002 -0.00043 -0.00041 1.88609 A4 1.87380 -0.00020 0.00006 -0.00164 -0.00157 1.87223 A5 1.90818 0.00006 -0.00003 0.00034 0.00031 1.90849 A6 1.98104 0.00006 0.00001 -0.00019 -0.00018 1.98086 A7 1.99990 0.00015 -0.00003 0.00102 0.00099 2.00088 A8 1.82483 0.00001 -0.00000 -0.00050 -0.00051 1.82433 A9 1.87760 -0.00007 -0.00001 0.00096 0.00095 1.87855 A10 2.17415 -0.00019 0.00011 -0.00034 -0.00023 2.17392 A11 1.97742 0.00009 -0.00006 0.00040 0.00034 1.97776 A12 2.13087 0.00010 -0.00005 -0.00007 -0.00012 2.13075 A13 2.01220 0.00018 0.00001 -0.00030 -0.00028 2.01192 A14 1.85104 -0.00003 -0.00001 0.00037 0.00036 1.85139 A15 1.88320 0.00002 0.00002 0.00141 0.00144 1.88464 A16 1.90424 -0.00012 -0.00002 -0.00086 -0.00088 1.90336 A17 1.95561 -0.00011 0.00006 -0.00066 -0.00060 1.95501 A18 1.84778 0.00005 -0.00007 0.00011 0.00004 1.84782 A19 2.01924 -0.00049 -0.00040 -0.00443 -0.00484 2.01440 A20 1.92571 0.00004 -0.00003 -0.00063 -0.00066 1.92505 A21 1.92601 0.00010 -0.00004 -0.00012 -0.00015 1.92586 A22 1.83935 0.00019 0.00004 0.00085 0.00088 1.84023 A23 1.88363 0.00021 0.00026 0.00238 0.00264 1.88627 A24 1.86182 -0.00001 0.00022 0.00256 0.00278 1.86459 A25 2.13093 0.00015 0.00016 0.00126 0.00142 2.13235 A26 2.02515 -0.00017 -0.00016 -0.00137 -0.00153 2.02362 A27 2.12678 0.00002 -0.00000 0.00017 0.00016 2.12694 A28 2.05987 -0.00004 0.00025 0.00151 0.00126 2.06112 A29 2.14778 0.00005 0.00022 0.00136 0.00108 2.14885 A30 2.07215 -0.00001 0.00017 0.00086 0.00053 2.07268 A31 1.84861 0.00015 -0.00005 -0.00024 -0.00028 1.84832 D1 -0.60317 0.00002 0.00024 -0.01060 -0.01035 -0.61352 D2 -2.78245 -0.00008 0.00026 -0.01101 -0.01075 -2.79320 D3 1.40450 -0.00007 0.00028 -0.01234 -0.01205 1.39244 D4 -2.67376 0.00000 0.00018 -0.00940 -0.00922 -2.68298 D5 1.43014 -0.00009 0.00020 -0.00981 -0.00961 1.42053 D6 -0.66609 -0.00008 0.00022 -0.01114 -0.01092 -0.67701 D7 0.32891 0.00001 -0.00077 0.01601 0.01525 0.34416 D8 -2.85344 0.00007 -0.00086 0.01587 0.01501 -2.83843 D9 2.45177 0.00004 -0.00077 0.01591 0.01514 2.46690 D10 -0.73058 0.00010 -0.00087 0.01577 0.01489 -0.71569 D11 -1.78044 0.00004 -0.00080 0.01730 0.01649 -1.76395 D12 1.32039 0.00010 -0.00090 0.01715 0.01625 1.33664 D13 -2.80866 0.00001 0.00017 0.00045 0.00062 -2.80804 D14 -0.69956 -0.00005 0.00014 -0.00055 -0.00041 -0.69997 D15 1.27403 -0.00000 0.00007 0.00039 0.00045 1.27448 D16 1.37058 0.00011 0.00013 0.00162 0.00175 1.37233 D17 -2.80350 0.00005 0.00010 0.00062 0.00072 -2.80278 D18 -0.82992 0.00011 0.00003 0.00156 0.00159 -0.82833 D19 -0.65010 0.00007 0.00016 0.00103 0.00119 -0.64891 D20 1.45901 0.00001 0.00013 0.00002 0.00015 1.45916 D21 -2.85059 0.00006 0.00005 0.00097 0.00102 -2.84957 D22 -3.10046 0.00008 0.00019 0.00257 0.00276 -3.09770 D23 0.00152 0.00013 0.00010 0.00242 0.00252 0.00404 D24 2.95366 -0.00005 0.00001 0.00248 0.00249 2.95616 D25 0.86809 0.00001 0.00026 0.00494 0.00520 0.87330 D26 -1.18504 -0.00006 0.00003 0.00225 0.00228 -1.18276 D27 0.87376 -0.00004 0.00003 0.00283 0.00287 0.87662 D28 -1.21181 0.00002 0.00029 0.00529 0.00558 -1.20624 D29 3.01824 -0.00005 0.00005 0.00260 0.00265 3.02089 D30 -1.16661 0.00004 0.00010 0.00362 0.00372 -1.16289 D31 3.03100 0.00009 0.00035 0.00608 0.00643 3.03744 D32 0.97787 0.00003 0.00012 0.00339 0.00351 0.98138 D33 -2.42636 0.00015 0.00477 0.02921 0.03398 -2.39238 D34 0.74221 -0.00001 0.00513 0.02666 0.03179 0.77401 D35 -0.29414 0.00005 0.00451 0.02625 0.03076 -0.26338 D36 2.87443 -0.00012 0.00487 0.02371 0.02858 2.90300 D37 1.69013 0.00021 0.00490 0.03063 0.03553 1.72566 D38 -1.42449 0.00005 0.00526 0.02809 0.03335 -1.39115 D39 3.07360 0.00020 0.00166 0.02284 0.02451 3.09811 D40 0.02162 0.00019 -0.00336 -0.02638 -0.02975 -0.00814 D41 -0.04109 0.00004 0.00201 0.02029 0.02231 -0.01878 D42 -3.09307 0.00003 -0.00301 -0.02893 -0.03195 -3.12502 Item Value Threshold Converged? Maximum Force 0.001665 0.002500 YES RMS Force 0.000264 0.001667 YES Maximum Displacement 0.061125 0.010000 NO RMS Displacement 0.015212 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461433 0.000000 3 C 2.405720 1.525695 0.000000 4 O 2.706668 2.427116 1.211148 0.000000 5 C 2.455192 1.547214 2.586522 3.651084 0.000000 6 C 3.830941 2.604922 3.340167 4.542617 1.536713 7 C 4.996238 3.975627 4.772791 5.956852 2.591586 8 O 5.917333 4.887505 5.753423 6.955214 3.628444 9 N 5.304216 4.484093 5.165835 6.264387 2.960009 10 O 3.611622 2.408835 1.355542 2.246866 2.866173 11 H 1.017868 2.039708 2.414813 2.249839 3.321733 12 H 1.016806 2.046202 3.263447 3.608794 2.831672 13 H 2.157722 1.108361 2.098690 2.959810 2.159000 14 H 2.498392 2.129972 3.460683 4.402265 1.096816 15 H 2.787085 2.155494 2.723281 3.653645 1.097289 16 H 4.024309 2.794130 3.663828 4.835700 2.174048 17 H 4.297597 2.927937 3.136611 4.325751 2.175599 18 H 6.232724 5.471685 6.172726 7.263207 3.935816 19 H 4.877756 4.165639 4.698097 5.704694 2.699221 20 H 4.267088 3.229263 1.874514 2.267827 3.798704 6 7 8 9 10 6 C 0.000000 7 C 1.529015 0.000000 8 O 2.413382 1.222817 0.000000 9 N 2.456429 1.366644 2.264389 0.000000 10 O 3.024465 4.381799 5.320281 4.803003 0.000000 11 H 4.614914 5.886134 6.809665 6.211074 3.758062 12 H 4.094873 5.145790 5.922835 5.559525 4.403961 13 H 2.674817 4.103474 4.790984 4.906193 2.749143 14 H 2.159863 2.767293 3.650415 3.077470 3.929224 15 H 2.197637 2.934222 4.117804 2.805091 2.920502 16 H 1.094554 2.104022 2.486793 3.315294 3.441993 17 H 1.095842 2.139742 2.973286 2.867702 2.395606 18 H 3.381457 2.045907 2.491983 1.009367 5.776946 19 H 2.639974 2.094376 3.179400 1.007208 4.405544 20 H 3.965213 5.266861 6.198457 5.608913 0.975548 11 12 13 14 15 11 H 0.000000 12 H 1.646763 0.000000 13 H 2.575467 2.345336 0.000000 14 H 3.499390 2.516340 2.600023 0.000000 15 H 3.572104 3.376650 3.041802 1.750816 0.000000 16 H 4.755489 4.094267 2.414204 2.557929 3.095851 17 H 4.927386 4.748391 3.028197 3.069938 2.520451 18 H 7.161877 6.430328 5.867074 3.922807 3.757228 19 H 5.734963 5.271772 4.792642 2.941680 2.188693 20 H 4.222312 5.124303 3.563347 4.855482 3.720943 16 17 18 19 20 16 H 0.000000 17 H 1.758870 0.000000 18 H 4.132354 3.770374 0.000000 19 H 3.659620 2.915390 1.735356 0.000000 20 H 4.373637 3.231442 6.556021 5.147724 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.982338 1.843292 0.082469 2 6 0 -1.275222 0.651632 -0.381990 3 6 0 -2.129285 -0.556209 -0.008573 4 8 0 -3.312057 -0.508434 0.247648 5 6 0 0.153652 0.639588 0.211342 6 6 0 1.159082 -0.265667 -0.517432 7 6 0 2.620023 -0.092439 -0.100861 8 8 0 3.530400 -0.060996 -0.916647 9 7 0 2.852191 -0.004700 1.243057 10 8 0 -1.445296 -1.726202 -0.036347 11 1 0 -2.985374 1.701746 -0.017226 12 1 0 -1.719510 2.646463 -0.482978 13 1 0 -1.181263 0.595368 -1.484927 14 1 0 0.508979 1.676378 0.168741 15 1 0 0.075605 0.392675 1.277637 16 1 0 1.137561 -0.067654 -1.593712 17 1 0 0.889904 -1.319418 -0.383184 18 1 0 3.808715 0.071655 1.556190 19 1 0 2.118375 -0.042479 1.931936 20 1 0 -2.095849 -2.421245 0.176703 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6640505 0.5987474 0.5467324 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.2904431006 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742388136 A.U. after 12 cycles Convg = 0.3322D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001783931 RMS 0.000272973 Step number 20 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 1.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00010 0.00121 0.00274 0.00524 0.00799 Eigenvalues --- 0.02255 0.03113 0.03484 0.03643 0.03943 Eigenvalues --- 0.04256 0.04353 0.04571 0.04738 0.05422 Eigenvalues --- 0.05507 0.05662 0.07209 0.08863 0.10083 Eigenvalues --- 0.12787 0.13488 0.15987 0.16079 0.16124 Eigenvalues --- 0.16195 0.17520 0.18735 0.20148 0.22275 Eigenvalues --- 0.23846 0.24710 0.25060 0.26996 0.27215 Eigenvalues --- 0.30518 0.31982 0.34244 0.34348 0.34422 Eigenvalues --- 0.34522 0.34757 0.36843 0.38976 0.41118 Eigenvalues --- 0.43929 0.44013 0.58044 0.61366 0.65500 Eigenvalues --- 0.77212 0.88370 0.96302 1.061261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.417 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.08030823 RMS(Int)= 0.01158637 Iteration 2 RMS(Cart)= 0.01926376 RMS(Int)= 0.00218053 Iteration 3 RMS(Cart)= 0.00033829 RMS(Int)= 0.00216408 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00216408 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00216408 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76171 0.00010 0.00000 -0.00026 -0.00026 2.76145 R2 1.92349 -0.00004 0.00000 -0.00001 -0.00001 1.92348 R3 1.92148 0.00002 0.00000 0.00007 0.00007 1.92156 R4 2.88315 0.00038 0.00000 -0.00370 -0.00370 2.87944 R5 2.92381 -0.00009 0.00000 -0.00173 -0.00173 2.92208 R6 2.09450 0.00007 0.00000 0.00115 0.00115 2.09565 R7 2.28874 0.00044 0.00000 -0.00010 -0.00010 2.28863 R8 2.56160 -0.00116 0.00000 0.00419 0.00419 2.56579 R9 2.90397 0.00026 0.00000 0.00368 0.00368 2.90764 R10 2.07268 -0.00001 0.00000 0.00051 0.00051 2.07319 R11 2.07358 -0.00003 0.00000 -0.00145 -0.00145 2.07213 R12 2.88942 0.00007 0.00000 -0.00132 -0.00132 2.88810 R13 2.06841 0.00003 0.00000 -0.00084 -0.00084 2.06757 R14 2.07084 -0.00012 0.00000 -0.00106 -0.00106 2.06978 R15 2.31079 -0.00016 0.00000 0.00122 0.00122 2.31201 R16 2.58258 0.00178 0.00000 -0.00117 -0.00117 2.58141 R17 1.90743 0.00060 0.00000 0.00107 0.00107 1.90849 R18 1.90335 0.00059 0.00000 0.00146 0.00146 1.90480 R19 1.84352 0.00080 0.00000 0.00094 0.00094 1.84446 A1 1.90952 0.00001 0.00000 0.00011 0.00011 1.90963 A2 1.92014 -0.00001 0.00000 -0.00142 -0.00142 1.91872 A3 1.88609 0.00002 0.00000 0.00014 0.00014 1.88623 A4 1.87223 -0.00009 0.00000 -0.00227 -0.00227 1.86996 A5 1.90849 -0.00001 0.00000 0.00058 0.00058 1.90907 A6 1.98086 0.00006 0.00000 0.00035 0.00035 1.98120 A7 2.00088 0.00017 0.00000 0.00239 0.00239 2.00328 A8 1.82433 -0.00001 0.00000 -0.00244 -0.00244 1.82188 A9 1.87855 -0.00011 0.00000 0.00135 0.00135 1.87991 A10 2.17392 -0.00022 0.00000 0.00144 0.00144 2.17536 A11 1.97776 0.00018 0.00000 -0.00067 -0.00067 1.97709 A12 2.13075 0.00004 0.00000 -0.00090 -0.00090 2.12985 A13 2.01192 0.00020 0.00000 -0.00013 -0.00013 2.01179 A14 1.85139 -0.00003 0.00000 0.00137 0.00137 1.85276 A15 1.88464 -0.00009 0.00000 0.00464 0.00464 1.88928 A16 1.90336 -0.00013 0.00000 -0.00389 -0.00389 1.89947 A17 1.95501 -0.00002 0.00000 -0.00076 -0.00076 1.95424 A18 1.84782 0.00006 0.00000 -0.00125 -0.00126 1.84656 A19 2.01440 -0.00019 0.00000 -0.02660 -0.02669 1.98771 A20 1.92505 0.00002 0.00000 -0.00332 -0.00343 1.92161 A21 1.92586 0.00000 0.00000 -0.00142 -0.00131 1.92455 A22 1.84023 0.00003 0.00000 0.00294 0.00270 1.84293 A23 1.88627 0.00015 0.00000 0.01765 0.01757 1.90384 A24 1.86459 -0.00001 0.00000 0.01416 0.01409 1.87868 A25 2.13235 0.00008 0.00000 0.00908 0.00908 2.14143 A26 2.02362 0.00001 0.00000 -0.00896 -0.00896 2.01466 A27 2.12694 -0.00009 0.00000 -0.00024 -0.00024 2.12670 A28 2.06112 -0.00005 0.00000 0.00448 -0.00730 2.05382 A29 2.14885 0.00005 0.00000 0.00347 -0.00827 2.14058 A30 2.07268 -0.00000 0.00000 0.00077 -0.01137 2.06131 A31 1.84832 0.00016 0.00000 -0.00133 -0.00133 1.84699 D1 -0.61352 0.00003 0.00000 -0.03045 -0.03045 -0.64397 D2 -2.79320 -0.00011 0.00000 -0.03229 -0.03229 -2.82549 D3 1.39244 -0.00001 0.00000 -0.03465 -0.03465 1.35779 D4 -2.68298 0.00001 0.00000 -0.02984 -0.02984 -2.71282 D5 1.42053 -0.00014 0.00000 -0.03168 -0.03168 1.38885 D6 -0.67701 -0.00003 0.00000 -0.03404 -0.03404 -0.71105 D7 0.34416 0.00002 0.00000 0.02518 0.02518 0.36935 D8 -2.83843 0.00007 0.00000 0.02151 0.02151 -2.81692 D9 2.46690 0.00005 0.00000 0.02581 0.02581 2.49271 D10 -0.71569 0.00010 0.00000 0.02213 0.02213 -0.69356 D11 -1.76395 -0.00000 0.00000 0.02714 0.02714 -1.73681 D12 1.33664 0.00005 0.00000 0.02347 0.02346 1.36010 D13 -2.80804 0.00008 0.00000 0.01146 0.01146 -2.79658 D14 -0.69997 0.00002 0.00000 0.00744 0.00744 -0.69253 D15 1.27448 0.00003 0.00000 0.00876 0.00876 1.28324 D16 1.37233 0.00009 0.00000 0.01235 0.01235 1.38468 D17 -2.80278 0.00003 0.00000 0.00833 0.00833 -2.79445 D18 -0.82833 0.00004 0.00000 0.00965 0.00965 -0.81868 D19 -0.64891 0.00008 0.00000 0.01310 0.01310 -0.63580 D20 1.45916 0.00002 0.00000 0.00908 0.00908 1.46824 D21 -2.84957 0.00003 0.00000 0.01040 0.01040 -2.83917 D22 -3.09770 0.00004 0.00000 0.01539 0.01539 -3.08232 D23 0.00404 0.00008 0.00000 0.01188 0.01188 0.01592 D24 2.95616 -0.00007 0.00000 -0.00742 -0.00740 2.94875 D25 0.87330 -0.00000 0.00000 0.00963 0.00957 0.88287 D26 -1.18276 -0.00000 0.00000 -0.00489 -0.00485 -1.18760 D27 0.87662 -0.00007 0.00000 -0.00625 -0.00623 0.87039 D28 -1.20624 0.00000 0.00000 0.01080 0.01075 -1.19549 D29 3.02089 -0.00000 0.00000 -0.00371 -0.00367 3.01722 D30 -1.16289 -0.00005 0.00000 -0.00182 -0.00180 -1.16469 D31 3.03744 0.00002 0.00000 0.01523 0.01518 3.05261 D32 0.98138 0.00002 0.00000 0.00072 0.00075 0.98214 D33 -2.39238 0.00008 0.00000 0.23524 0.23516 -2.15721 D34 0.77401 0.00010 0.00000 0.24056 0.24049 1.01450 D35 -0.26338 0.00002 0.00000 0.21662 0.21658 -0.04680 D36 2.90300 0.00004 0.00000 0.22194 0.22191 3.12491 D37 1.72566 0.00009 0.00000 0.24212 0.24222 1.96788 D38 -1.39115 0.00011 0.00000 0.24743 0.24755 -1.14359 D39 3.09811 0.00009 0.00000 0.12131 0.12002 -3.06506 D40 -0.00814 0.00012 0.00000 -0.17129 -0.16999 -0.17812 D41 -0.01878 0.00011 0.00000 0.12646 0.12515 0.10638 D42 -3.12502 0.00014 0.00000 -0.16614 -0.16486 2.99331 Item Value Threshold Converged? Maximum Force 0.001784 0.002500 YES RMS Force 0.000273 0.001667 YES Maximum Displacement 0.435173 0.010000 NO RMS Displacement 0.095889 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461295 0.000000 3 C 2.402003 1.523734 0.000000 4 O 2.707768 2.426181 1.211093 0.000000 5 C 2.454823 1.546296 2.586083 3.657032 0.000000 6 C 3.830378 2.605682 3.348554 4.552021 1.538658 7 C 4.970649 3.960108 4.771651 5.958151 2.570546 8 O 5.791033 4.820027 5.757152 6.951731 3.542783 9 N 5.399061 4.530423 5.153362 6.267484 3.027347 10 O 3.607190 2.408428 1.357757 2.248230 2.858168 11 H 1.017862 2.039659 2.421285 2.261918 3.325665 12 H 1.016845 2.045140 3.264958 3.616817 2.815065 13 H 2.158316 1.108971 2.095534 2.947704 2.159670 14 H 2.496783 2.130413 3.459345 4.406451 1.097084 15 H 2.794477 2.157596 2.724344 3.670088 1.096522 16 H 4.018182 2.795635 3.678587 4.844694 2.172935 17 H 4.299990 2.929732 3.149433 4.340300 2.175942 18 H 6.257284 5.476397 6.151064 7.252477 3.946451 19 H 5.011251 4.226918 4.673311 5.702055 2.793451 20 H 4.263846 3.228105 1.875882 2.268009 3.796524 6 7 8 9 10 6 C 0.000000 7 C 1.528315 0.000000 8 O 2.419223 1.223463 0.000000 9 N 2.448431 1.366024 2.264240 0.000000 10 O 3.034355 4.388342 5.394505 4.715174 0.000000 11 H 4.615999 5.866183 6.700781 6.295835 3.765948 12 H 4.077867 5.096471 5.740571 5.661778 4.404213 13 H 2.672159 4.093427 4.737664 4.945772 2.757776 14 H 2.158890 2.732936 3.479851 3.219457 3.922738 15 H 2.198235 2.908187 4.043559 2.849674 2.899533 16 H 1.094111 2.105165 2.483860 3.321990 3.472970 17 H 1.095279 2.151715 3.073169 2.766024 2.409822 18 H 3.372491 2.041450 2.487071 1.009931 5.717018 19 H 2.627607 2.089883 3.174149 1.007978 4.271542 20 H 3.977655 5.281531 6.295017 5.512893 0.976044 11 12 13 14 15 11 H 0.000000 12 H 1.646874 0.000000 13 H 2.563165 2.353579 0.000000 14 H 3.498127 2.492858 2.605733 0.000000 15 H 3.592415 3.365279 3.043096 1.749586 0.000000 16 H 4.746225 4.072776 2.414398 2.549341 3.094560 17 H 4.935376 4.737448 3.023677 3.068233 2.520026 18 H 7.186350 6.448430 5.875886 3.966613 3.747344 19 H 5.853890 5.420181 4.839422 3.134574 2.269113 20 H 4.231672 5.126356 3.563380 4.853308 3.712904 16 17 18 19 20 16 H 0.000000 17 H 1.767209 0.000000 18 H 4.134001 3.720853 0.000000 19 H 3.663918 2.782417 1.730632 0.000000 20 H 4.401798 3.249265 6.496440 5.000423 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.960164 1.829747 0.306904 2 6 0 -1.267416 0.694687 -0.299002 3 6 0 -2.134564 -0.536564 -0.066963 4 8 0 -3.321063 -0.507415 0.174112 5 6 0 0.163225 0.598229 0.279784 6 6 0 1.160659 -0.212320 -0.566150 7 6 0 2.613922 -0.069441 -0.115199 8 8 0 3.503926 0.310232 -0.863932 9 7 0 2.865005 -0.430476 1.178105 10 8 0 -1.457293 -1.704600 -0.210138 11 1 0 -2.963439 1.726049 0.170046 12 1 0 -1.668189 2.694037 -0.142236 13 1 0 -1.180861 0.766800 -1.402236 14 1 0 0.527866 1.629357 0.365839 15 1 0 0.093433 0.219565 1.306479 16 1 0 1.139756 0.131865 -1.604503 17 1 0 0.887223 -1.272913 -0.562461 18 1 0 3.799635 -0.285998 1.532437 19 1 0 2.130722 -0.624756 1.840755 20 1 0 -2.119542 -2.412186 -0.094335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6647579 0.6018953 0.5466510 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.4073105437 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742552800 A.U. after 15 cycles Convg = 0.5765D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003878539 RMS 0.000536528 Step number 21 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.92D+00 RLast= 6.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.20843 0.00003 0.00135 0.00394 0.00753 Eigenvalues --- 0.01058 0.02580 0.03061 0.03515 0.03708 Eigenvalues --- 0.04263 0.04357 0.04554 0.04747 0.05327 Eigenvalues --- 0.05500 0.05639 0.06500 0.08081 0.08926 Eigenvalues --- 0.09911 0.12830 0.14653 0.15998 0.16079 Eigenvalues --- 0.16124 0.17464 0.18078 0.19492 0.21003 Eigenvalues --- 0.22995 0.24208 0.24747 0.26851 0.27031 Eigenvalues --- 0.28945 0.30697 0.33685 0.34243 0.34412 Eigenvalues --- 0.34492 0.34744 0.36257 0.38809 0.40992 Eigenvalues --- 0.43909 0.44013 0.49916 0.58864 0.61496 Eigenvalues --- 0.65502 0.79686 0.94004 1.012451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.208430 Eigenvector: 1 R1 0.02916 R2 -0.00197 R3 0.01443 R4 0.26106 R5 0.00388 R6 -0.06253 R7 -0.04579 R8 -0.21800 R9 -0.03521 R10 -0.00722 R11 0.11048 R12 -0.00780 R13 0.01026 R14 -0.01266 R15 -0.17436 R16 0.41831 R17 -0.00854 R18 -0.00253 R19 -0.08572 A1 0.00867 A2 0.04781 A3 -0.01567 A4 0.14838 A5 -0.03451 A6 0.00932 A7 -0.13526 A8 0.00885 A9 0.00193 A10 -0.06569 A11 0.04779 A12 0.01937 A13 -0.04545 A14 -0.01323 A15 0.07696 A16 0.07579 A17 -0.10495 A18 0.02092 A19 -0.10465 A20 -0.02116 A21 0.13663 A22 0.20178 A23 -0.11422 A24 -0.10054 A25 -0.17024 A26 0.02304 A27 0.14997 A28 0.11082 A29 -0.23473 A30 0.12926 A31 0.00849 D1 -0.00400 D2 0.08804 D3 0.10391 D4 -0.01872 D5 0.07331 D6 0.08918 D7 0.01584 D8 0.05354 D9 -0.00707 D10 0.03063 D11 -0.07081 D12 -0.03311 D13 -0.07546 D14 -0.01703 D15 0.03572 D16 -0.14998 D17 -0.09155 D18 -0.03880 D19 -0.08418 D20 -0.02575 D21 0.02700 D22 -0.22184 D23 -0.18774 D24 0.18627 D25 0.01241 D26 0.06494 D27 0.17762 D28 0.00376 D29 0.05629 D30 0.16606 D31 -0.00780 D32 0.04474 D33 0.09011 D34 -0.01563 D35 0.13990 D36 0.03416 D37 0.07333 D38 -0.03241 D39 0.09373 D40 0.13939 D41 -0.00500 D42 0.04066 Cosine: 0.085 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.08215962 RMS(Int)= 0.00632703 Iteration 2 RMS(Cart)= 0.00691686 RMS(Int)= 0.00174120 Iteration 3 RMS(Cart)= 0.00006266 RMS(Int)= 0.00174060 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00174060 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76145 0.00024 0.00000 0.00085 0.00085 2.76230 R2 1.92348 -0.00005 0.00000 -0.00004 -0.00004 1.92344 R3 1.92156 0.00008 0.00000 0.00077 0.00077 1.92232 R4 2.87944 0.00128 0.00000 0.00482 0.00482 2.88426 R5 2.92208 -0.00011 0.00000 -0.00304 -0.00304 2.91904 R6 2.09565 -0.00011 0.00000 -0.00019 -0.00019 2.09547 R7 2.28863 0.00012 0.00000 -0.00131 -0.00131 2.28732 R8 2.56579 -0.00236 0.00000 -0.00371 -0.00371 2.56208 R9 2.90764 0.00021 0.00000 0.00287 0.00287 2.91052 R10 2.07319 -0.00004 0.00000 0.00033 0.00033 2.07352 R11 2.07213 0.00026 0.00000 0.00182 0.00182 2.07394 R12 2.88810 0.00007 0.00000 -0.00173 -0.00173 2.88636 R13 2.06757 0.00005 0.00000 -0.00001 -0.00001 2.06756 R14 2.06978 -0.00015 0.00000 -0.00187 -0.00187 2.06790 R15 2.31201 -0.00125 0.00000 -0.00476 -0.00476 2.30725 R16 2.58141 0.00388 0.00000 0.01592 0.01592 2.59734 R17 1.90849 0.00049 0.00000 0.00209 0.00209 1.91058 R18 1.90480 0.00051 0.00000 0.00268 0.00268 1.90748 R19 1.84446 0.00033 0.00000 -0.00100 -0.00100 1.84345 A1 1.90963 0.00004 0.00000 -0.00024 -0.00024 1.90939 A2 1.91872 0.00008 0.00000 -0.00082 -0.00082 1.91790 A3 1.88623 -0.00002 0.00000 -0.00065 -0.00065 1.88558 A4 1.86996 0.00021 0.00000 0.00121 0.00121 1.87117 A5 1.90907 -0.00006 0.00000 0.00051 0.00051 1.90958 A6 1.98120 0.00005 0.00000 0.00044 0.00044 1.98164 A7 2.00328 -0.00010 0.00000 0.00020 0.00020 2.00347 A8 1.82188 -0.00000 0.00000 -0.00410 -0.00410 1.81778 A9 1.87991 -0.00010 0.00000 0.00158 0.00158 1.88149 A10 2.17536 -0.00042 0.00000 -0.00227 -0.00227 2.17309 A11 1.97709 0.00030 0.00000 0.00175 0.00175 1.97884 A12 2.12985 0.00012 0.00000 0.00038 0.00038 2.13023 A13 2.01179 0.00010 0.00000 -0.00262 -0.00261 2.00917 A14 1.85276 -0.00004 0.00000 0.00231 0.00231 1.85507 A15 1.88928 0.00004 0.00000 0.00783 0.00782 1.89710 A16 1.89947 -0.00001 0.00000 -0.00207 -0.00207 1.89739 A17 1.95424 -0.00016 0.00000 -0.00560 -0.00559 1.94865 A18 1.84656 0.00008 0.00000 0.00076 0.00074 1.84729 A19 1.98771 -0.00041 0.00000 -0.02820 -0.02826 1.95945 A20 1.92161 -0.00001 0.00000 -0.00512 -0.00517 1.91645 A21 1.92455 0.00024 0.00000 0.00340 0.00349 1.92804 A22 1.84293 0.00032 0.00000 0.00823 0.00799 1.85091 A23 1.90384 0.00003 0.00000 0.01388 0.01382 1.91767 A24 1.87868 -0.00016 0.00000 0.01001 0.00991 1.88860 A25 2.14143 -0.00030 0.00000 0.00224 0.00224 2.14367 A26 2.01466 0.00006 0.00000 -0.00629 -0.00629 2.00837 A27 2.12670 0.00024 0.00000 0.00408 0.00408 2.13078 A28 2.05382 0.00017 0.00000 -0.01407 -0.02302 2.03080 A29 2.14058 -0.00039 0.00000 -0.02446 -0.03330 2.10728 A30 2.06131 0.00023 0.00000 -0.01693 -0.02705 2.03426 A31 1.84699 0.00017 0.00000 -0.00064 -0.00064 1.84635 D1 -0.64397 -0.00002 0.00000 -0.05154 -0.05154 -0.69551 D2 -2.82549 0.00000 0.00000 -0.05288 -0.05288 -2.87836 D3 1.35779 0.00014 0.00000 -0.05554 -0.05554 1.30225 D4 -2.71282 -0.00007 0.00000 -0.05011 -0.05011 -2.76292 D5 1.38885 -0.00005 0.00000 -0.05145 -0.05145 1.33741 D6 -0.71105 0.00009 0.00000 -0.05411 -0.05411 -0.76517 D7 0.36935 0.00003 0.00000 0.05434 0.05433 0.42368 D8 -2.81692 0.00019 0.00000 0.05103 0.05103 -2.76589 D9 2.49271 0.00004 0.00000 0.05600 0.05600 2.54871 D10 -0.69356 0.00020 0.00000 0.05269 0.05269 -0.64086 D11 -1.73681 -0.00013 0.00000 0.05535 0.05535 -1.68147 D12 1.36010 0.00002 0.00000 0.05204 0.05204 1.41215 D13 -2.79658 0.00003 0.00000 0.01637 0.01637 -2.78020 D14 -0.69253 0.00004 0.00000 0.01381 0.01380 -0.67873 D15 1.28324 0.00013 0.00000 0.01937 0.01938 1.30262 D16 1.38468 -0.00013 0.00000 0.01430 0.01430 1.39898 D17 -2.79445 -0.00012 0.00000 0.01173 0.01172 -2.78273 D18 -0.81868 -0.00003 0.00000 0.01730 0.01730 -0.80138 D19 -0.63580 -0.00001 0.00000 0.01823 0.01823 -0.61757 D20 1.46824 0.00000 0.00000 0.01566 0.01566 1.48390 D21 -2.83917 0.00009 0.00000 0.02123 0.02124 -2.81793 D22 -3.08232 -0.00028 0.00000 0.01468 0.01468 -3.06763 D23 0.01592 -0.00014 0.00000 0.01140 0.01139 0.02731 D24 2.94875 0.00013 0.00000 -0.01204 -0.01200 2.93675 D25 0.88287 -0.00001 0.00000 -0.00047 -0.00054 0.88233 D26 -1.18760 0.00006 0.00000 -0.01173 -0.01171 -1.19931 D27 0.87039 0.00013 0.00000 -0.01179 -0.01175 0.85864 D28 -1.19549 -0.00000 0.00000 -0.00022 -0.00029 -1.19578 D29 3.01722 0.00006 0.00000 -0.01148 -0.01145 3.00577 D30 -1.16469 0.00013 0.00000 -0.00817 -0.00813 -1.17282 D31 3.05261 -0.00001 0.00000 0.00340 0.00333 3.05594 D32 0.98214 0.00006 0.00000 -0.00786 -0.00783 0.97430 D33 -2.15721 0.00018 0.00000 0.19249 0.19247 -1.96475 D34 1.01450 0.00013 0.00000 0.19119 0.19117 1.20567 D35 -0.04680 0.00015 0.00000 0.17510 0.17502 0.12822 D36 3.12491 0.00010 0.00000 0.17380 0.17373 -2.98455 D37 1.96788 0.00014 0.00000 0.19751 0.19761 2.16549 D38 -1.14359 0.00009 0.00000 0.19622 0.19631 -0.94728 D39 -3.06506 0.00019 0.00000 0.11776 0.11566 -2.94940 D40 -0.17812 0.00028 0.00000 -0.13698 -0.13487 -0.31299 D41 0.10638 0.00016 0.00000 0.11651 0.11440 0.22078 D42 2.99331 0.00024 0.00000 -0.13823 -0.13612 2.85718 Item Value Threshold Converged? Maximum Force 0.003879 0.002500 NO RMS Force 0.000537 0.001667 YES Maximum Displacement 0.417086 0.010000 NO RMS Displacement 0.082002 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461744 0.000000 3 C 2.405507 1.526286 0.000000 4 O 2.720080 2.426493 1.210400 0.000000 5 C 2.454293 1.544689 2.587032 3.668698 0.000000 6 C 3.827197 2.603446 3.355688 4.559072 1.540179 7 C 4.940232 3.940049 4.768660 5.960274 2.547155 8 O 5.655796 4.740032 5.735780 6.922052 3.448995 9 N 5.484691 4.577554 5.166831 6.305630 3.093363 10 O 3.600722 2.410394 1.355792 2.246122 2.841178 11 H 1.017843 2.039874 2.442748 2.294045 3.331080 12 H 1.017250 2.045278 3.276761 3.638881 2.789389 13 H 2.158935 1.108873 2.094444 2.924673 2.159390 14 H 2.493350 2.130903 3.460366 4.417166 1.097259 15 H 2.810178 2.162716 2.725796 3.700824 1.097483 16 H 4.003407 2.788100 3.685049 4.837350 2.170506 17 H 4.306651 2.935122 3.166531 4.358248 2.179071 18 H 6.259682 5.467312 6.132043 7.254218 3.941788 19 H 5.120612 4.277324 4.671194 5.735775 2.868676 20 H 4.260797 3.228911 1.873367 2.265410 3.787009 6 7 8 9 10 6 C 0.000000 7 C 1.527397 0.000000 8 O 2.417714 1.220944 0.000000 9 N 2.449736 1.374451 2.272127 0.000000 10 O 3.045322 4.389552 5.433575 4.655443 0.000000 11 H 4.613519 5.841251 6.575811 6.381829 3.782897 12 H 4.050639 5.029692 5.546073 5.726547 4.406703 13 H 2.664083 4.076407 4.677643 4.975446 2.781375 14 H 2.158817 2.695178 3.314352 3.328573 3.908176 15 H 2.196322 2.879375 3.951222 2.910487 2.851451 16 H 1.094106 2.110461 2.495375 3.325729 3.508999 17 H 1.094288 2.160283 3.139229 2.696710 2.432672 18 H 3.361372 2.035966 2.484343 1.011036 5.657145 19 H 2.611925 2.079954 3.160965 1.009396 4.160239 20 H 3.988898 5.290433 6.349762 5.453172 0.975513 11 12 13 14 15 11 H 0.000000 12 H 1.646795 0.000000 13 H 2.543015 2.368790 0.000000 14 H 3.494171 2.455583 2.614056 0.000000 15 H 3.627265 3.351689 3.045309 1.750978 0.000000 16 H 4.721491 4.039229 2.402162 2.544936 3.091174 17 H 4.949759 4.724292 3.019209 3.068773 2.516939 18 H 7.196667 6.420487 5.866790 3.975920 3.728270 19 H 5.965221 5.513697 4.864813 3.268503 2.352084 20 H 4.253933 5.133443 3.573663 4.844071 3.683192 16 17 18 19 20 16 H 0.000000 17 H 1.772787 0.000000 18 H 4.132692 3.682942 0.000000 19 H 3.653264 2.676561 1.718585 0.000000 20 H 4.429679 3.272132 6.443853 4.889025 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.933203 1.814067 0.440558 2 6 0 -1.257789 0.713814 -0.244974 3 6 0 -2.139886 -0.522433 -0.092838 4 8 0 -3.334042 -0.492935 0.102584 5 6 0 0.173499 0.561176 0.315544 6 6 0 1.159443 -0.184213 -0.603402 7 6 0 2.605378 -0.052056 -0.129324 8 8 0 3.452585 0.566970 -0.753626 9 7 0 2.897658 -0.712877 1.039865 10 8 0 -1.466135 -1.687531 -0.256476 11 1 0 -2.933802 1.760300 0.261914 12 1 0 -1.596538 2.704265 0.081390 13 1 0 -1.178858 0.857232 -1.341697 14 1 0 0.548652 1.578666 0.482730 15 1 0 0.114904 0.096600 1.308119 16 1 0 1.129656 0.248676 -1.607786 17 1 0 0.887764 -1.241571 -0.678579 18 1 0 3.791467 -0.502483 1.462990 19 1 0 2.161075 -1.007398 1.664031 20 1 0 -2.138638 -2.392381 -0.205956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6571660 0.6087103 0.5449701 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.5679354569 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742635091 A.U. after 14 cycles Convg = 0.9111D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001248430 RMS 0.000377371 Step number 22 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.68D-01 RLast= 5.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -3.62225 0.00030 0.00165 0.00395 0.00762 Eigenvalues --- 0.01138 0.03044 0.03110 0.03538 0.03750 Eigenvalues --- 0.04288 0.04436 0.04546 0.04768 0.05351 Eigenvalues --- 0.05499 0.05624 0.06853 0.08565 0.09037 Eigenvalues --- 0.09877 0.12791 0.14485 0.15951 0.16080 Eigenvalues --- 0.16119 0.17453 0.18577 0.18990 0.21213 Eigenvalues --- 0.22928 0.24665 0.24854 0.26080 0.26984 Eigenvalues --- 0.27372 0.30636 0.33506 0.34242 0.34398 Eigenvalues --- 0.34470 0.34778 0.35935 0.37894 0.39973 Eigenvalues --- 0.41646 0.43942 0.44017 0.58443 0.61420 Eigenvalues --- 0.65432 0.77143 0.93968 1.018301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 3.622254 Eigenvector: 1 R1 0.00077 R2 -0.00349 R3 -0.00335 R4 -0.13205 R5 -0.02058 R6 0.04729 R7 0.03928 R8 -0.06131 R9 0.06556 R10 0.00419 R11 -0.10843 R12 0.02287 R13 -0.01184 R14 0.00314 R15 0.00253 R16 -0.00916 R17 0.02463 R18 0.01942 R19 0.09920 A1 -0.00389 A2 -0.05215 A3 0.01615 A4 -0.15743 A5 0.04081 A6 -0.01415 A7 0.14752 A8 -0.00674 A9 -0.00898 A10 0.02176 A11 -0.02861 A12 0.00589 A13 0.06154 A14 0.01438 A15 -0.09773 A16 -0.09886 A17 0.12913 A18 -0.02068 A19 0.08495 A20 0.02752 A21 -0.15496 A22 -0.24062 A23 0.16646 A24 0.11801 A25 0.18456 A26 -0.02992 A27 -0.15859 A28 -0.11073 A29 0.26571 A30 -0.16260 A31 0.01727 D1 -0.00820 D2 -0.11335 D3 -0.12155 D4 0.00556 D5 -0.09959 D6 -0.10779 D7 -0.02099 D8 -0.04336 D9 0.01142 D10 -0.01095 D11 0.07370 D12 0.05133 D13 0.10983 D14 0.03297 D15 -0.02930 D16 0.18282 D17 0.10596 D18 0.04369 D19 0.11213 D20 0.03526 D21 -0.02701 D22 0.25894 D23 0.23773 D24 -0.24741 D25 -0.01818 D26 -0.08492 D27 -0.23407 D28 -0.00484 D29 -0.07157 D30 -0.22268 D31 0.00656 D32 -0.06018 D33 -0.11941 D34 0.03614 D35 -0.19112 D36 -0.03557 D37 -0.10057 D38 0.05498 D39 -0.10886 D40 -0.17663 D41 0.03918 D42 -0.02859 Cosine: 0.062 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02059849 RMS(Int)= 0.00022099 Iteration 2 RMS(Cart)= 0.00034336 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76230 -0.00038 0.00000 -0.00206 -0.00206 2.76024 R2 1.92344 0.00004 0.00000 -0.00003 -0.00003 1.92341 R3 1.92232 -0.00013 0.00000 -0.00049 -0.00049 1.92183 R4 2.88426 -0.00013 0.00000 -0.00277 -0.00277 2.88149 R5 2.91904 0.00017 0.00000 0.00141 0.00141 2.92045 R6 2.09547 0.00015 0.00000 0.00067 0.00067 2.09614 R7 2.28732 0.00125 0.00000 0.00107 0.00107 2.28840 R8 2.56208 -0.00076 0.00000 0.00018 0.00018 2.56225 R9 2.91052 0.00048 0.00000 0.00138 0.00138 2.91189 R10 2.07352 -0.00009 0.00000 -0.00032 -0.00032 2.07320 R11 2.07394 -0.00048 0.00000 -0.00173 -0.00173 2.07221 R12 2.88636 0.00023 0.00000 -0.00010 -0.00010 2.88626 R13 2.06756 -0.00006 0.00000 -0.00030 -0.00030 2.06726 R14 2.06790 0.00007 0.00000 0.00040 0.00040 2.06830 R15 2.30725 0.00089 0.00000 0.00108 0.00108 2.30833 R16 2.59734 0.00098 0.00000 0.00008 0.00008 2.59741 R17 1.91058 0.00056 0.00000 0.00079 0.00079 1.91137 R18 1.90748 0.00057 0.00000 0.00091 0.00091 1.90839 R19 1.84345 0.00087 0.00000 0.00114 0.00114 1.84459 A1 1.90939 0.00007 0.00000 0.00137 0.00137 1.91076 A2 1.91790 -0.00022 0.00000 -0.00162 -0.00162 1.91628 A3 1.88558 0.00005 0.00000 0.00108 0.00108 1.88666 A4 1.87117 -0.00064 0.00000 -0.00336 -0.00336 1.86781 A5 1.90958 0.00036 0.00000 0.00178 0.00178 1.91136 A6 1.98164 0.00014 0.00000 0.00143 0.00143 1.98307 A7 2.00347 0.00032 0.00000 -0.00057 -0.00057 2.00290 A8 1.81778 0.00018 0.00000 0.00108 0.00108 1.81886 A9 1.88149 -0.00036 0.00000 -0.00036 -0.00036 1.88113 A10 2.17309 -0.00064 0.00000 0.00067 0.00067 2.17376 A11 1.97884 0.00014 0.00000 -0.00236 -0.00236 1.97648 A12 2.13023 0.00051 0.00000 0.00181 0.00181 2.13204 A13 2.00917 0.00029 0.00000 0.00125 0.00125 2.01042 A14 1.85507 0.00011 0.00000 0.00110 0.00110 1.85616 A15 1.89710 -0.00035 0.00000 -0.00191 -0.00191 1.89519 A16 1.89739 -0.00026 0.00000 -0.00166 -0.00166 1.89573 A17 1.94865 0.00005 0.00000 0.00141 0.00141 1.95006 A18 1.84729 0.00016 0.00000 -0.00032 -0.00031 1.84698 A19 1.95945 0.00090 0.00000 -0.00006 -0.00007 1.95938 A20 1.91645 -0.00008 0.00000 -0.00003 -0.00003 1.91642 A21 1.92804 -0.00023 0.00000 -0.00168 -0.00168 1.92635 A22 1.85091 -0.00027 0.00000 -0.00352 -0.00352 1.84739 A23 1.91767 -0.00031 0.00000 0.00391 0.00391 1.92158 A24 1.88860 -0.00004 0.00000 0.00140 0.00140 1.89000 A25 2.14367 0.00042 0.00000 0.00428 0.00428 2.14795 A26 2.00837 0.00035 0.00000 -0.00112 -0.00112 2.00725 A27 2.13078 -0.00078 0.00000 -0.00321 -0.00321 2.12757 A28 2.03080 0.00015 0.00000 0.00104 0.00102 2.03182 A29 2.10728 0.00007 0.00000 0.00354 0.00352 2.11080 A30 2.03426 0.00024 0.00000 0.00063 0.00061 2.03487 A31 1.84635 0.00031 0.00000 0.00136 0.00136 1.84772 D1 -0.69551 0.00022 0.00000 0.00957 0.00957 -0.68594 D2 -2.87836 0.00001 0.00000 0.01134 0.01134 -2.86702 D3 1.30225 0.00011 0.00000 0.00958 0.00958 1.31182 D4 -2.76292 0.00024 0.00000 0.00839 0.00839 -2.75453 D5 1.33741 0.00004 0.00000 0.01016 0.01016 1.34757 D6 -0.76517 0.00014 0.00000 0.00840 0.00840 -0.75677 D7 0.42368 -0.00018 0.00000 -0.02718 -0.02718 0.39650 D8 -2.76589 0.00006 0.00000 -0.02418 -0.02418 -2.79007 D9 2.54871 0.00002 0.00000 -0.02774 -0.02774 2.52097 D10 -0.64086 0.00026 0.00000 -0.02474 -0.02474 -0.66560 D11 -1.68147 -0.00013 0.00000 -0.02778 -0.02778 -1.70925 D12 1.41215 0.00011 0.00000 -0.02477 -0.02477 1.38737 D13 -2.78020 -0.00020 0.00000 0.00089 0.00089 -2.77932 D14 -0.67873 -0.00027 0.00000 0.00034 0.00034 -0.67840 D15 1.30262 -0.00019 0.00000 -0.00037 -0.00037 1.30225 D16 1.39898 0.00014 0.00000 0.00430 0.00430 1.40328 D17 -2.78273 0.00007 0.00000 0.00375 0.00375 -2.77898 D18 -0.80138 0.00015 0.00000 0.00304 0.00304 -0.79834 D19 -0.61757 -0.00003 0.00000 0.00353 0.00353 -0.61404 D20 1.48390 -0.00009 0.00000 0.00298 0.00298 1.48688 D21 -2.81793 -0.00002 0.00000 0.00227 0.00227 -2.81567 D22 -3.06763 -0.00055 0.00000 0.00005 0.00005 -3.06758 D23 0.02731 -0.00036 0.00000 0.00294 0.00294 0.03026 D24 2.93675 0.00028 0.00000 -0.01278 -0.01278 2.92397 D25 0.88233 0.00011 0.00000 -0.00833 -0.00833 0.87401 D26 -1.19931 0.00035 0.00000 -0.00899 -0.00899 -1.20830 D27 0.85864 0.00013 0.00000 -0.01379 -0.01378 0.84486 D28 -1.19578 -0.00003 0.00000 -0.00933 -0.00933 -1.20511 D29 3.00577 0.00021 0.00000 -0.01000 -0.01000 2.99577 D30 -1.17282 0.00007 0.00000 -0.01320 -0.01320 -1.18602 D31 3.05594 -0.00010 0.00000 -0.00874 -0.00874 3.04720 D32 0.97430 0.00015 0.00000 -0.00941 -0.00941 0.96489 D33 -1.96475 0.00025 0.00000 0.03940 0.03940 -1.92535 D34 1.20567 0.00021 0.00000 0.04132 0.04132 1.24699 D35 0.12822 0.00048 0.00000 0.03708 0.03708 0.16531 D36 -2.98455 0.00045 0.00000 0.03900 0.03900 -2.94555 D37 2.16549 0.00013 0.00000 0.03876 0.03876 2.20425 D38 -0.94728 0.00010 0.00000 0.04068 0.04068 -0.90660 D39 -2.94940 -0.00028 0.00000 -0.00566 -0.00566 -2.95506 D40 -0.31299 0.00076 0.00000 0.00550 0.00551 -0.30748 D41 0.22078 -0.00034 0.00000 -0.00389 -0.00390 0.21688 D42 2.85718 0.00070 0.00000 0.00727 0.00727 2.86445 Item Value Threshold Converged? Maximum Force 0.001248 0.002500 YES RMS Force 0.000377 0.001667 YES Maximum Displacement 0.081213 0.010000 NO RMS Displacement 0.020651 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460654 0.000000 3 C 2.400468 1.524818 0.000000 4 O 2.709250 2.426061 1.210967 0.000000 5 C 2.455578 1.545435 2.585956 3.662545 0.000000 6 C 3.829030 2.605722 3.358915 4.562460 1.540908 7 C 4.939243 3.940480 4.774117 5.962575 2.547659 8 O 5.633970 4.727490 5.734732 6.918198 3.436631 9 N 5.512495 4.597651 5.186019 6.319455 3.114923 10 O 3.599627 2.407353 1.355887 2.247815 2.845996 11 H 1.017826 2.039842 2.434600 2.280573 3.331451 12 H 1.016990 2.043012 3.270171 3.628625 2.794401 13 H 2.159236 1.109229 2.094284 2.935442 2.160029 14 H 2.496508 2.132268 3.459126 4.410314 1.097088 15 H 2.809675 2.161276 2.721666 3.684472 1.096567 16 H 4.003508 2.787235 3.683743 4.841846 2.171003 17 H 4.310079 2.940320 3.174005 4.366630 2.178652 18 H 6.286315 5.485989 6.149861 7.265728 3.960956 19 H 5.175452 4.315892 4.699620 5.757538 2.909495 20 H 4.259703 3.227502 1.874807 2.269108 3.790236 6 7 8 9 10 6 C 0.000000 7 C 1.527342 0.000000 8 O 2.420917 1.221515 0.000000 9 N 2.448854 1.374493 2.270642 0.000000 10 O 3.047851 4.402870 5.445640 4.679089 0.000000 11 H 4.616014 5.841020 6.557648 6.406808 3.775948 12 H 4.054388 5.029567 5.521116 5.757618 4.401973 13 H 2.665314 4.073449 4.664931 4.986231 2.767506 14 H 2.158095 2.688457 3.285802 3.350250 3.912261 15 H 2.197283 2.886733 3.945788 2.944551 2.863516 16 H 1.093945 2.107613 2.498633 3.320364 3.497998 17 H 1.094498 2.163234 3.155093 2.683708 2.438648 18 H 3.361857 2.036958 2.482319 1.011452 5.681026 19 H 2.613259 2.082403 3.162475 1.009875 4.184531 20 H 3.991762 5.303816 6.364763 5.473385 0.976115 11 12 13 14 15 11 H 0.000000 12 H 1.647220 0.000000 13 H 2.547934 2.365320 0.000000 14 H 3.497727 2.465363 2.616629 0.000000 15 H 3.622573 3.356504 3.043900 1.749903 0.000000 16 H 4.723648 4.040852 2.399900 2.547650 3.091179 17 H 4.953567 4.729032 3.025136 3.067125 2.513781 18 H 7.220754 6.451606 5.877324 3.995837 3.758498 19 H 6.013851 5.574582 4.890880 3.317171 2.409237 20 H 4.246670 5.128863 3.564896 4.847101 3.690279 16 17 18 19 20 16 H 0.000000 17 H 1.773727 0.000000 18 H 4.130318 3.672791 0.000000 19 H 3.652467 2.650041 1.719669 0.000000 20 H 4.421583 3.277933 6.464626 4.905132 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.933647 1.811889 0.440194 2 6 0 -1.257779 0.712608 -0.244125 3 6 0 -2.143534 -0.519278 -0.092585 4 8 0 -3.333836 -0.486344 0.127732 5 6 0 0.172339 0.554814 0.319997 6 6 0 1.160833 -0.190202 -0.597733 7 6 0 2.607038 -0.047036 -0.127872 8 8 0 3.443093 0.605836 -0.733569 9 7 0 2.917557 -0.741734 1.016770 10 8 0 -1.477060 -1.684402 -0.284230 11 1 0 -2.935063 1.754749 0.267362 12 1 0 -1.600442 2.701068 0.076045 13 1 0 -1.175374 0.855535 -1.341016 14 1 0 0.550622 1.570301 0.491140 15 1 0 0.107889 0.088838 1.310538 16 1 0 1.129382 0.239946 -1.603069 17 1 0 0.891380 -1.248654 -0.668440 18 1 0 3.812152 -0.533939 1.440510 19 1 0 2.191740 -1.076173 1.634174 20 1 0 -2.150622 -2.388915 -0.231549 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6589401 0.6081638 0.5433895 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.3889712526 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742686581 A.U. after 11 cycles Convg = 0.8941D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000853568 RMS 0.000291646 Step number 23 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 1.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -3.56160 0.00034 0.00151 0.00400 0.00772 Eigenvalues --- 0.01126 0.01934 0.03046 0.03538 0.03757 Eigenvalues --- 0.04292 0.04446 0.04549 0.04746 0.05347 Eigenvalues --- 0.05504 0.05633 0.07070 0.08727 0.09146 Eigenvalues --- 0.10156 0.12771 0.14496 0.15951 0.16079 Eigenvalues --- 0.16166 0.17299 0.18760 0.19969 0.22108 Eigenvalues --- 0.22936 0.24551 0.25577 0.25788 0.26995 Eigenvalues --- 0.27300 0.30770 0.33531 0.34178 0.34248 Eigenvalues --- 0.34470 0.34723 0.36393 0.36983 0.40127 Eigenvalues --- 0.41980 0.43963 0.44154 0.58509 0.61421 Eigenvalues --- 0.65208 0.76009 0.93857 1.009431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 3.561596 Eigenvector: 1 R1 0.00647 R2 -0.00446 R3 -0.00162 R4 -0.12624 R5 -0.02335 R6 0.04637 R7 0.03236 R8 -0.06225 R9 0.06279 R10 0.00492 R11 -0.10512 R12 0.02069 R13 -0.01060 R14 0.00144 R15 -0.00408 R16 -0.01017 R17 0.02182 R18 0.01675 R19 0.09601 A1 -0.00508 A2 -0.04854 A3 0.01555 A4 -0.15040 A5 0.03638 A6 -0.01543 A7 0.14543 A8 -0.00830 A9 -0.00654 A10 0.02574 A11 -0.02687 A12 0.00017 A13 0.05969 A14 0.01333 A15 -0.09535 A16 -0.09739 A17 0.12890 A18 -0.02127 A19 0.07836 A20 0.02750 A21 -0.15317 A22 -0.23870 A23 0.16908 A24 0.11860 A25 0.17871 A26 -0.03032 A27 -0.15260 A28 -0.11211 A29 0.26764 A30 -0.16443 A31 0.01634 D1 -0.01029 D2 -0.11446 D3 -0.12184 D4 0.00284 D5 -0.10134 D6 -0.10872 D7 -0.01839 D8 -0.04257 D9 0.01183 D10 -0.01235 D11 0.07510 D12 0.05092 D13 0.11306 D14 0.03616 D15 -0.02622 D16 0.18179 D17 0.10489 D18 0.04251 D19 0.11263 D20 0.03573 D21 -0.02665 D22 0.26363 D23 0.24088 D24 -0.25057 D25 -0.01967 D26 -0.08817 D27 -0.23558 D28 -0.00469 D29 -0.07319 D30 -0.22398 D31 0.00692 D32 -0.06158 D33 -0.12051 D34 0.03583 D35 -0.19442 D36 -0.03808 D37 -0.10182 D38 0.05452 D39 -0.10851 D40 -0.17906 D41 0.03940 D42 -0.03115 Cosine: 0.111 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.29717 -0.29717 Cosine: 0.996 > 0.500 Length: 1.000 GDIIS step was calculated using 2 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.01562228 RMS(Int)= 0.00031649 Iteration 2 RMS(Cart)= 0.00027871 RMS(Int)= 0.00022135 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00022135 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76024 0.00032 -0.00061 -0.00013 -0.00074 2.75949 R2 1.92341 -0.00008 -0.00001 -0.00018 -0.00019 1.92322 R3 1.92183 0.00010 -0.00015 0.00019 0.00005 1.92188 R4 2.88149 0.00085 -0.00082 0.00448 0.00366 2.88515 R5 2.92045 -0.00013 0.00042 0.00066 0.00108 2.92153 R6 2.09614 -0.00005 0.00020 -0.00099 -0.00079 2.09535 R7 2.28840 0.00022 0.00032 0.00005 0.00037 2.28877 R8 2.56225 -0.00082 0.00005 -0.00524 -0.00518 2.55707 R9 2.91189 0.00003 0.00041 -0.00047 -0.00006 2.91184 R10 2.07320 -0.00001 -0.00010 -0.00039 -0.00048 2.07272 R11 2.07221 0.00012 -0.00051 0.00057 0.00005 2.07227 R12 2.88626 -0.00009 -0.00003 -0.00069 -0.00072 2.88554 R13 2.06726 0.00012 -0.00009 0.00051 0.00042 2.06768 R14 2.06830 -0.00015 0.00012 -0.00008 0.00003 2.06834 R15 2.30833 -0.00002 0.00032 -0.00262 -0.00230 2.30603 R16 2.59741 0.00085 0.00002 0.00829 0.00831 2.60573 R17 1.91137 0.00016 0.00023 -0.00026 -0.00002 1.91135 R18 1.90839 0.00019 0.00027 0.00002 0.00029 1.90868 R19 1.84459 0.00029 0.00034 -0.00128 -0.00094 1.84365 A1 1.91076 -0.00006 0.00041 0.00073 0.00113 1.91189 A2 1.91628 0.00031 -0.00048 0.00118 0.00070 1.91698 A3 1.88666 -0.00006 0.00032 0.00050 0.00082 1.88748 A4 1.86781 0.00049 -0.00100 0.00269 0.00169 1.86950 A5 1.91136 -0.00026 0.00053 -0.00031 0.00022 1.91158 A6 1.98307 0.00003 0.00042 0.00008 0.00050 1.98357 A7 2.00290 -0.00021 -0.00017 -0.00323 -0.00340 1.99950 A8 1.81886 0.00000 0.00032 0.00227 0.00259 1.82145 A9 1.88113 -0.00005 -0.00011 -0.00147 -0.00158 1.87955 A10 2.17376 -0.00021 0.00020 -0.00208 -0.00188 2.17188 A11 1.97648 0.00042 -0.00070 0.00034 -0.00037 1.97611 A12 2.13204 -0.00021 0.00054 0.00193 0.00246 2.13450 A13 2.01042 -0.00003 0.00037 -0.00112 -0.00076 2.00966 A14 1.85616 -0.00004 0.00033 0.00072 0.00104 1.85721 A15 1.89519 0.00011 -0.00057 -0.00067 -0.00124 1.89395 A16 1.89573 0.00009 -0.00049 0.00070 0.00021 1.89594 A17 1.95006 -0.00024 0.00042 -0.00163 -0.00121 1.94885 A18 1.84698 0.00013 -0.00009 0.00246 0.00237 1.84935 A19 1.95938 0.00000 -0.00002 0.00419 0.00416 1.96355 A20 1.91642 -0.00012 -0.00001 -0.00067 -0.00068 1.91573 A21 1.92635 0.00030 -0.00050 0.00210 0.00160 1.92796 A22 1.84739 0.00040 -0.00105 0.00040 -0.00065 1.84674 A23 1.92158 -0.00035 0.00116 -0.00242 -0.00127 1.92031 A24 1.89000 -0.00024 0.00042 -0.00399 -0.00357 1.88643 A25 2.14795 -0.00062 0.00127 -0.00355 -0.00228 2.14567 A26 2.00725 0.00040 -0.00033 0.00289 0.00256 2.00981 A27 2.12757 0.00023 -0.00095 0.00076 -0.00020 2.12737 A28 2.03182 0.00020 0.00030 0.01298 0.01211 2.04393 A29 2.11080 -0.00021 0.00105 0.01011 0.01000 2.12080 A30 2.03487 0.00036 0.00018 0.01398 0.01289 2.04776 A31 1.84772 0.00018 0.00041 0.00270 0.00310 1.85082 D1 -0.68594 0.00000 0.00284 0.00322 0.00607 -0.67987 D2 -2.86702 0.00010 0.00337 0.00564 0.00901 -2.85801 D3 1.31182 0.00033 0.00285 0.00769 0.01054 1.32236 D4 -2.75453 -0.00007 0.00249 0.00147 0.00396 -2.75057 D5 1.34757 0.00002 0.00302 0.00388 0.00690 1.35448 D6 -0.75677 0.00025 0.00250 0.00594 0.00843 -0.74834 D7 0.39650 0.00016 -0.00808 -0.00802 -0.01609 0.38040 D8 -2.79007 0.00024 -0.00718 -0.00323 -0.01042 -2.80049 D9 2.52097 0.00005 -0.00824 -0.00852 -0.01676 2.50420 D10 -0.66560 0.00013 -0.00735 -0.00374 -0.01109 -0.67669 D11 -1.70925 -0.00011 -0.00825 -0.01054 -0.01879 -1.72804 D12 1.38737 -0.00003 -0.00736 -0.00575 -0.01312 1.37426 D13 -2.77932 -0.00003 0.00026 -0.00087 -0.00060 -2.77992 D14 -0.67840 0.00004 0.00010 -0.00016 -0.00006 -0.67845 D15 1.30225 0.00022 -0.00011 0.00272 0.00261 1.30486 D16 1.40328 -0.00033 0.00128 -0.00193 -0.00065 1.40263 D17 -2.77898 -0.00026 0.00111 -0.00122 -0.00011 -2.77909 D18 -0.79834 -0.00008 0.00090 0.00166 0.00257 -0.79577 D19 -0.61404 -0.00019 0.00105 -0.00191 -0.00087 -0.61491 D20 1.48688 -0.00012 0.00088 -0.00121 -0.00032 1.48656 D21 -2.81567 0.00006 0.00067 0.00168 0.00235 -2.81331 D22 -3.06758 -0.00054 0.00001 -0.00922 -0.00921 -3.07679 D23 0.03026 -0.00046 0.00087 -0.00468 -0.00380 0.02646 D24 2.92397 0.00041 -0.00380 -0.01708 -0.02088 2.90309 D25 0.87401 -0.00002 -0.00247 -0.01973 -0.02220 0.85180 D26 -1.20830 0.00017 -0.00267 -0.01569 -0.01836 -1.22667 D27 0.84486 0.00041 -0.00410 -0.01778 -0.02188 0.82298 D28 -1.20511 -0.00001 -0.00277 -0.02043 -0.02320 -1.22831 D29 2.99577 0.00018 -0.00297 -0.01639 -0.01936 2.97641 D30 -1.18602 0.00034 -0.00392 -0.02028 -0.02420 -1.21022 D31 3.04720 -0.00008 -0.00260 -0.02292 -0.02552 3.02168 D32 0.96489 0.00011 -0.00280 -0.01889 -0.02168 0.94321 D33 -1.92535 0.00039 0.01171 -0.01215 -0.00044 -1.92579 D34 1.24699 0.00008 0.01228 -0.01571 -0.00343 1.24356 D35 0.16531 0.00049 0.01102 -0.01036 0.00066 0.16596 D36 -2.94555 0.00019 0.01159 -0.01393 -0.00234 -2.94788 D37 2.20425 0.00026 0.01152 -0.01606 -0.00454 2.19971 D38 -0.90660 -0.00005 0.01209 -0.01962 -0.00753 -0.91413 D39 -2.95506 -0.00007 -0.00168 -0.03129 -0.03318 -2.98824 D40 -0.30748 0.00081 0.00164 0.05326 0.05511 -0.25237 D41 0.21688 -0.00035 -0.00116 -0.03472 -0.03610 0.18078 D42 2.86445 0.00052 0.00216 0.04982 0.05220 2.91665 Item Value Threshold Converged? Maximum Force 0.000854 0.002500 YES RMS Force 0.000292 0.001667 YES Maximum Displacement 0.057507 0.010000 NO RMS Displacement 0.015650 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460260 0.000000 3 C 2.403234 1.526755 0.000000 4 O 2.708123 2.426814 1.211164 0.000000 5 C 2.455929 1.546009 2.585251 3.657849 0.000000 6 C 3.828905 2.605556 3.356341 4.559617 1.540878 7 C 4.938548 3.940326 4.778063 5.964604 2.550873 8 O 5.626715 4.718588 5.728826 6.911358 3.437803 9 N 5.519534 4.609341 5.207963 6.337297 3.122057 10 O 3.600725 2.406490 1.353143 2.247063 2.846593 11 H 1.017724 2.040198 2.436169 2.279500 3.331189 12 H 1.017015 2.043161 3.272447 3.628361 2.798563 13 H 2.158903 1.108811 2.097674 2.944738 2.159032 14 H 2.498092 2.133380 3.459788 4.406925 1.096834 15 H 2.810433 2.160881 2.717373 3.671940 1.096596 16 H 3.998674 2.777431 3.666381 4.827686 2.170644 17 H 4.316899 2.949671 3.180115 4.372692 2.179801 18 H 6.311849 5.510209 6.180750 7.293612 3.984181 19 H 5.213137 4.350909 4.737298 5.790868 2.938855 20 H 4.262086 3.228456 1.874179 2.271715 3.788035 6 7 8 9 10 6 C 0.000000 7 C 1.526962 0.000000 8 O 2.418067 1.220300 0.000000 9 N 2.454146 1.378892 2.273389 0.000000 10 O 3.043667 4.411111 5.441904 4.712873 0.000000 11 H 4.616306 5.840840 6.549748 6.416032 3.774855 12 H 4.057568 5.027948 5.512866 5.760633 4.401737 13 H 2.663500 4.064604 4.643195 4.990935 2.762654 14 H 2.158035 2.684232 3.284441 3.340909 3.912740 15 H 2.196412 2.900945 3.960745 2.963668 2.865017 16 H 1.094170 2.106947 2.494690 3.325469 3.472354 17 H 1.094516 2.161991 3.150573 2.690289 2.442810 18 H 3.372646 2.048266 2.494250 1.011441 5.717714 19 H 2.622845 2.092230 3.172452 1.010030 4.225045 20 H 3.985924 5.309689 6.359707 5.503966 0.975619 11 12 13 14 15 11 H 0.000000 12 H 1.647648 0.000000 13 H 2.552395 2.363442 0.000000 14 H 3.499564 2.472471 2.616172 0.000000 15 H 3.619641 3.362152 3.042194 1.751289 0.000000 16 H 4.717827 4.042395 2.385785 2.556349 3.089491 17 H 4.961851 4.738787 3.038004 3.066774 2.506769 18 H 7.246916 6.473882 5.889898 4.008522 3.797708 19 H 6.051407 5.610888 4.916584 3.337302 2.451056 20 H 4.248030 5.130376 3.566277 4.845465 3.684710 16 17 18 19 20 16 H 0.000000 17 H 1.771632 0.000000 18 H 4.140526 3.676303 0.000000 19 H 3.661392 2.646105 1.726602 0.000000 20 H 4.396936 3.278490 6.497138 4.937631 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.931759 1.815402 0.432019 2 6 0 -1.257177 0.711758 -0.245674 3 6 0 -2.146516 -0.519848 -0.093356 4 8 0 -3.334710 -0.482301 0.138390 5 6 0 0.169741 0.548844 0.326607 6 6 0 1.158612 -0.203715 -0.584488 7 6 0 2.607859 -0.046082 -0.130122 8 8 0 3.432521 0.600822 -0.755085 9 7 0 2.935349 -0.718569 1.028261 10 8 0 -1.484913 -1.683496 -0.291349 11 1 0 -2.933481 1.758225 0.261591 12 1 0 -1.597885 2.702475 0.063308 13 1 0 -1.166608 0.851720 -1.341882 14 1 0 0.552619 1.562361 0.497576 15 1 0 0.096776 0.083081 1.316690 16 1 0 1.116937 0.209516 -1.596768 17 1 0 0.896432 -1.264933 -0.639659 18 1 0 3.843303 -0.527700 1.431003 19 1 0 2.224387 -1.089475 1.642363 20 1 0 -2.155904 -2.389042 -0.229637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6561394 0.6068359 0.5430158 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.1676780230 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742691055 A.U. after 12 cycles Convg = 0.5131D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004104352 RMS 0.000536138 Step number 24 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.02D-02 RLast= 1.23D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -3.66075 0.00013 0.00195 0.00406 0.00769 Eigenvalues --- 0.01052 0.01798 0.03087 0.03546 0.03761 Eigenvalues --- 0.04281 0.04471 0.04618 0.04745 0.05413 Eigenvalues --- 0.05504 0.05715 0.07047 0.08793 0.09306 Eigenvalues --- 0.10441 0.12857 0.14776 0.15973 0.16079 Eigenvalues --- 0.16252 0.17332 0.19713 0.19848 0.22179 Eigenvalues --- 0.23350 0.24790 0.25327 0.26941 0.27130 Eigenvalues --- 0.29906 0.31284 0.33808 0.34244 0.34389 Eigenvalues --- 0.34473 0.34964 0.36699 0.38543 0.41068 Eigenvalues --- 0.43953 0.44096 0.53633 0.61286 0.64825 Eigenvalues --- 0.65280 0.75738 0.94014 1.006291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 3.660753 Eigenvector: 1 R1 0.00460 R2 -0.00430 R3 -0.00199 R4 -0.12402 R5 -0.02241 R6 0.04629 R7 0.03693 R8 -0.07173 R9 0.06507 R10 0.00425 R11 -0.10692 R12 0.02201 R13 -0.01070 R14 0.00167 R15 -0.00647 R16 0.01048 R17 0.02572 R18 0.02087 R19 0.09780 A1 -0.00427 A2 -0.04984 A3 0.01580 A4 -0.15301 A5 0.03868 A6 -0.01473 A7 0.14589 A8 -0.00676 A9 -0.00846 A10 0.02154 A11 -0.02683 A12 0.00451 A13 0.06086 A14 0.01431 A15 -0.09720 A16 -0.09892 A17 0.12957 A18 -0.02034 A19 0.08396 A20 0.02645 A21 -0.15429 A22 -0.24011 A23 0.16702 A24 0.11835 A25 0.17820 A26 -0.02583 A27 -0.15619 A28 -0.11056 A29 0.26753 A30 -0.16450 A31 0.01863 D1 -0.00971 D2 -0.11432 D3 -0.12137 D4 0.00355 D5 -0.10106 D6 -0.10811 D7 -0.02015 D8 -0.04232 D9 0.01183 D10 -0.01034 D11 0.07397 D12 0.05180 D13 0.11226 D14 0.03490 D15 -0.02698 D16 0.18242 D17 0.10506 D18 0.04318 D19 0.11284 D20 0.03548 D21 -0.02640 D22 0.26070 D23 0.23953 D24 -0.24939 D25 -0.01920 D26 -0.08632 D27 -0.23537 D28 -0.00518 D29 -0.07230 D30 -0.22449 D31 0.00570 D32 -0.06143 D33 -0.11850 D34 0.03811 D35 -0.19255 D36 -0.03594 D37 -0.10196 D38 0.05465 D39 -0.11206 D40 -0.17466 D41 0.03691 D42 -0.02570 Cosine: 0.402 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.08163779 RMS(Int)= 0.00501701 Iteration 2 RMS(Cart)= 0.00638477 RMS(Int)= 0.00049222 Iteration 3 RMS(Cart)= 0.00004111 RMS(Int)= 0.00049149 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00049149 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75949 0.00023 0.00000 -0.00076 -0.00076 2.75873 R2 1.92322 -0.00004 0.00000 -0.00023 -0.00023 1.92299 R3 1.92188 0.00001 0.00000 0.00008 0.00008 1.92196 R4 2.88515 -0.00000 0.00000 -0.00258 -0.00258 2.88257 R5 2.92153 -0.00013 0.00000 -0.00188 -0.00188 2.91965 R6 2.09535 0.00014 0.00000 0.00200 0.00200 2.09735 R7 2.28877 0.00016 0.00000 0.00113 0.00113 2.28989 R8 2.55707 0.00089 0.00000 0.00090 0.00090 2.55797 R9 2.91184 0.00001 0.00000 0.00440 0.00440 2.91623 R10 2.07272 0.00007 0.00000 0.00007 0.00007 2.07279 R11 2.07227 0.00006 0.00000 -0.00256 -0.00256 2.06970 R12 2.88554 -0.00016 0.00000 -0.00201 -0.00201 2.88353 R13 2.06768 0.00001 0.00000 -0.00016 -0.00016 2.06752 R14 2.06834 -0.00007 0.00000 -0.00113 -0.00113 2.06721 R15 2.30603 0.00156 0.00000 0.00127 0.00127 2.30730 R16 2.60573 -0.00410 0.00000 0.00309 0.00309 2.60881 R17 1.91135 -0.00043 0.00000 0.00187 0.00187 1.91322 R18 1.90868 -0.00046 0.00000 0.00248 0.00248 1.91116 R19 1.84365 0.00074 0.00000 0.00187 0.00187 1.84552 A1 1.91189 -0.00015 0.00000 0.00039 0.00039 1.91228 A2 1.91698 0.00026 0.00000 -0.00093 -0.00093 1.91605 A3 1.88748 -0.00002 0.00000 0.00125 0.00125 1.88873 A4 1.86950 0.00023 0.00000 -0.00192 -0.00192 1.86758 A5 1.91158 -0.00031 0.00000 0.00155 0.00155 1.91313 A6 1.98357 0.00009 0.00000 0.00089 0.00089 1.98446 A7 1.99950 0.00012 0.00000 0.00308 0.00308 2.00258 A8 1.82145 -0.00011 0.00000 -0.00227 -0.00227 1.81918 A9 1.87955 0.00000 0.00000 -0.00135 -0.00135 1.87820 A10 2.17188 0.00018 0.00000 -0.00027 -0.00027 2.17161 A11 1.97611 0.00049 0.00000 -0.00014 -0.00014 1.97597 A12 2.13450 -0.00068 0.00000 0.00036 0.00036 2.13486 A13 2.00966 0.00004 0.00000 -0.00054 -0.00053 2.00913 A14 1.85721 -0.00016 0.00000 0.00265 0.00265 1.85985 A15 1.89395 0.00024 0.00000 0.00318 0.00317 1.89712 A16 1.89594 0.00016 0.00000 -0.00465 -0.00465 1.89128 A17 1.94885 -0.00029 0.00000 -0.00192 -0.00192 1.94693 A18 1.84935 0.00002 0.00000 0.00163 0.00162 1.85097 A19 1.96355 -0.00065 0.00000 -0.01822 -0.01826 1.94529 A20 1.91573 0.00022 0.00000 -0.00332 -0.00341 1.91233 A21 1.92796 0.00021 0.00000 -0.00140 -0.00132 1.92663 A22 1.84674 0.00046 0.00000 -0.00092 -0.00107 1.84567 A23 1.92031 0.00001 0.00000 0.01598 0.01596 1.93627 A24 1.88643 -0.00023 0.00000 0.00889 0.00886 1.89529 A25 2.14567 0.00049 0.00000 0.00812 0.00812 2.15379 A26 2.00981 -0.00078 0.00000 -0.00563 -0.00563 2.00418 A27 2.12737 0.00030 0.00000 -0.00241 -0.00241 2.12495 A28 2.04393 -0.00012 0.00000 -0.01621 -0.01871 2.02522 A29 2.12080 -0.00020 0.00000 -0.01326 -0.01573 2.10507 A30 2.04776 0.00034 0.00000 -0.01766 -0.02053 2.02723 A31 1.85082 -0.00013 0.00000 0.00133 0.00133 1.85215 D1 -0.67987 0.00014 0.00000 -0.03234 -0.03234 -0.71221 D2 -2.85801 0.00004 0.00000 -0.03585 -0.03584 -2.89386 D3 1.32236 0.00019 0.00000 -0.03582 -0.03582 1.28654 D4 -2.75057 0.00010 0.00000 -0.03354 -0.03354 -2.78410 D5 1.35448 -0.00000 0.00000 -0.03704 -0.03704 1.31743 D6 -0.74834 0.00016 0.00000 -0.03702 -0.03702 -0.78536 D7 0.38040 0.00027 0.00000 0.02507 0.02507 0.40548 D8 -2.80049 0.00010 0.00000 0.02376 0.02377 -2.77672 D9 2.50420 0.00012 0.00000 0.02763 0.02763 2.53183 D10 -0.67669 -0.00005 0.00000 0.02632 0.02632 -0.65036 D11 -1.72804 0.00011 0.00000 0.02613 0.02613 -1.70191 D12 1.37426 -0.00006 0.00000 0.02482 0.02482 1.39907 D13 -2.77992 -0.00010 0.00000 0.01871 0.01871 -2.76121 D14 -0.67845 0.00001 0.00000 0.01439 0.01439 -0.66406 D15 1.30486 0.00007 0.00000 0.01907 0.01908 1.32394 D16 1.40263 -0.00025 0.00000 0.01796 0.01796 1.42059 D17 -2.77909 -0.00014 0.00000 0.01364 0.01364 -2.76545 D18 -0.79577 -0.00008 0.00000 0.01832 0.01832 -0.77745 D19 -0.61491 -0.00018 0.00000 0.01991 0.01991 -0.59500 D20 1.48656 -0.00008 0.00000 0.01559 0.01558 1.50214 D21 -2.81331 -0.00002 0.00000 0.02027 0.02027 -2.79305 D22 -3.07679 -0.00030 0.00000 0.01268 0.01268 -3.06411 D23 0.02646 -0.00044 0.00000 0.01139 0.01139 0.03785 D24 2.90309 0.00037 0.00000 -0.01615 -0.01614 2.88695 D25 0.85180 0.00005 0.00000 -0.00151 -0.00154 0.85026 D26 -1.22667 0.00007 0.00000 -0.00953 -0.00951 -1.23618 D27 0.82298 0.00043 0.00000 -0.01582 -0.01581 0.80717 D28 -1.22831 0.00012 0.00000 -0.00118 -0.00121 -1.22952 D29 2.97641 0.00013 0.00000 -0.00920 -0.00918 2.96722 D30 -1.21022 0.00048 0.00000 -0.01386 -0.01385 -1.22407 D31 3.02168 0.00016 0.00000 0.00078 0.00075 3.02242 D32 0.94321 0.00018 0.00000 -0.00724 -0.00722 0.93599 D33 -1.92579 0.00026 0.00000 0.18535 0.18530 -1.74049 D34 1.24356 -0.00017 0.00000 0.18217 0.18211 1.42566 D35 0.16596 0.00046 0.00000 0.17043 0.17043 0.33639 D36 -2.94788 0.00003 0.00000 0.16724 0.16723 -2.78065 D37 2.19971 0.00044 0.00000 0.18834 0.18840 2.38811 D38 -0.91413 0.00001 0.00000 0.18515 0.18521 -0.72892 D39 -2.98824 0.00036 0.00000 0.06760 0.06696 -2.92128 D40 -0.25237 0.00049 0.00000 -0.06540 -0.06477 -0.31714 D41 0.18078 -0.00007 0.00000 0.06427 0.06364 0.24442 D42 2.91665 0.00006 0.00000 -0.06873 -0.06809 2.84856 Item Value Threshold Converged? Maximum Force 0.004104 0.002500 NO RMS Force 0.000536 0.001667 YES Maximum Displacement 0.440236 0.010000 NO RMS Displacement 0.081671 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459855 0.000000 3 C 2.400094 1.525390 0.000000 4 O 2.709070 2.425908 1.211760 0.000000 5 C 2.456117 1.545013 2.585817 3.664716 0.000000 6 C 3.827293 2.606235 3.368789 4.572501 1.543203 7 C 4.915713 3.926948 4.783388 5.972531 2.536258 8 O 5.497339 4.643735 5.703660 6.876278 3.350828 9 N 5.617447 4.669172 5.253236 6.402044 3.200271 10 O 3.594563 2.405601 1.353620 2.248222 2.838661 11 H 1.017602 2.040017 2.444916 2.293300 3.334998 12 H 1.017058 2.042199 3.274524 3.636827 2.780412 13 H 2.159989 1.109869 2.095477 2.933297 2.157914 14 H 2.496223 2.134557 3.458951 4.410968 1.096873 15 H 2.822028 2.161368 2.714861 3.686735 1.095239 16 H 3.986983 2.774527 3.678525 4.832432 2.170135 17 H 4.321288 2.953466 3.200124 4.394945 2.180447 18 H 6.351744 5.527672 6.192711 7.322106 4.008049 19 H 5.373117 4.444226 4.793109 5.876574 3.056607 20 H 4.259505 3.228542 1.876206 2.274544 3.786130 6 7 8 9 10 6 C 0.000000 7 C 1.525900 0.000000 8 O 2.422906 1.220971 0.000000 9 N 2.450197 1.380524 2.273898 0.000000 10 O 3.062299 4.427139 5.473651 4.708142 0.000000 11 H 4.615408 5.821518 6.429303 6.512560 3.782963 12 H 4.036174 4.975102 5.336281 5.835574 4.399801 13 H 2.655878 4.048380 4.590987 5.016931 2.772166 14 H 2.156641 2.653904 3.130222 3.445940 3.905523 15 H 2.196069 2.887862 3.872652 3.064137 2.834493 16 H 1.094086 2.105153 2.519256 3.304497 3.506293 17 H 1.093920 2.172130 3.210112 2.633817 2.470175 18 H 3.359116 2.039089 2.482118 1.012433 5.697863 19 H 2.611076 2.085804 3.163455 1.011340 4.186578 20 H 4.005907 5.332918 6.404840 5.501154 0.976607 11 12 13 14 15 11 H 0.000000 12 H 1.648328 0.000000 13 H 2.540386 2.374143 0.000000 14 H 3.497111 2.447309 2.623599 0.000000 15 H 3.642957 3.353107 3.039699 1.751304 0.000000 16 H 4.700010 4.014235 2.375761 2.552252 3.087227 17 H 4.971997 4.726121 3.030109 3.064292 2.502669 18 H 7.289731 6.489427 5.890971 4.047878 3.828836 19 H 6.208784 5.753610 4.962239 3.501104 2.611603 20 H 4.260703 5.132949 3.569160 4.842886 3.667510 16 17 18 19 20 16 H 0.000000 17 H 1.776755 0.000000 18 H 4.122772 3.635529 0.000000 19 H 3.636438 2.541902 1.717675 0.000000 20 H 4.427146 3.307530 6.482971 4.896038 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.916010 1.807814 0.473328 2 6 0 -1.252374 0.710568 -0.224394 3 6 0 -2.155034 -0.512092 -0.093555 4 8 0 -3.347783 -0.463860 0.114739 5 6 0 0.173947 0.524575 0.339591 6 6 0 1.160703 -0.199456 -0.600394 7 6 0 2.603559 -0.027429 -0.134624 8 8 0 3.373903 0.786369 -0.619467 9 7 0 2.995307 -0.889891 0.869638 10 8 0 -1.500276 -1.681495 -0.283487 11 1 0 -2.914201 1.782213 0.277179 12 1 0 -1.549798 2.697304 0.143023 13 1 0 -1.162682 0.867573 -1.319435 14 1 0 0.563726 1.529709 0.541844 15 1 0 0.104675 0.025286 1.311939 16 1 0 1.114655 0.250252 -1.596720 17 1 0 0.900352 -1.258690 -0.683470 18 1 0 3.870010 -0.668938 1.329089 19 1 0 2.306830 -1.373596 1.430741 20 1 0 -2.180209 -2.381680 -0.248972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6552674 0.6120071 0.5384116 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.0525774060 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742698032 A.U. after 14 cycles Convg = 0.7895D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002719930 RMS 0.000577277 Step number 25 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D-01 RLast= 4.79D-01 DXMaxT set to 2.50D-01 Eigenvalues --- -3.61516 0.00035 0.00194 0.00408 0.00690 Eigenvalues --- 0.00796 0.01586 0.03165 0.03558 0.03798 Eigenvalues --- 0.04280 0.04554 0.04621 0.04774 0.05476 Eigenvalues --- 0.05512 0.05770 0.07062 0.08789 0.09252 Eigenvalues --- 0.10486 0.12839 0.14696 0.15974 0.16081 Eigenvalues --- 0.16252 0.17455 0.19746 0.19860 0.22092 Eigenvalues --- 0.23356 0.24543 0.26846 0.26982 0.28680 Eigenvalues --- 0.30211 0.31263 0.33812 0.34245 0.34393 Eigenvalues --- 0.34517 0.35153 0.36656 0.38872 0.41124 Eigenvalues --- 0.43952 0.44100 0.55249 0.61303 0.64944 Eigenvalues --- 0.69593 0.75129 0.94071 1.042391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 3.615165 Eigenvector: 1 R1 0.00710 R2 -0.00445 R3 -0.00173 R4 -0.12355 R5 -0.02316 R6 0.04583 R7 0.03201 R8 -0.06914 R9 0.06226 R10 0.00439 R11 -0.10476 R12 0.02174 R13 -0.00941 R14 0.00113 R15 -0.00840 R16 -0.00264 R17 0.02364 R18 0.01714 R19 0.09746 A1 -0.00488 A2 -0.04886 A3 0.01554 A4 -0.15155 A5 0.03723 A6 -0.01573 A7 0.14577 A8 -0.00767 A9 -0.00654 A10 0.02413 A11 -0.02568 A12 0.00069 A13 0.05981 A14 0.01400 A15 -0.09580 A16 -0.09822 A17 0.12940 A18 -0.02057 A19 0.08148 A20 0.02456 A21 -0.15305 A22 -0.23962 A23 0.16750 A24 0.11904 A25 0.17126 A26 -0.02263 A27 -0.15202 A28 -0.11036 A29 0.26993 A30 -0.16331 A31 0.01642 D1 -0.01058 D2 -0.11480 D3 -0.12262 D4 0.00281 D5 -0.10141 D6 -0.10923 D7 -0.01824 D8 -0.04205 D9 0.01248 D10 -0.01133 D11 0.07601 D12 0.05221 D13 0.11347 D14 0.03612 D15 -0.02620 D16 0.18258 D17 0.10522 D18 0.04290 D19 0.11314 D20 0.03579 D21 -0.02654 D22 0.26395 D23 0.24135 D24 -0.25093 D25 -0.02029 D26 -0.08779 D27 -0.23628 D28 -0.00564 D29 -0.07314 D30 -0.22511 D31 0.00554 D32 -0.06196 D33 -0.12053 D34 0.03672 D35 -0.19210 D36 -0.03485 D37 -0.10249 D38 0.05476 D39 -0.11344 D40 -0.17616 D41 0.03595 D42 -0.02677 Cosine: 0.159 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.00829786 RMS(Int)= 0.00019594 Iteration 2 RMS(Cart)= 0.00014530 RMS(Int)= 0.00014282 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014282 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75873 0.00035 0.00000 0.00027 0.00027 2.75900 R2 1.92299 0.00000 0.00000 -0.00002 -0.00002 1.92297 R3 1.92196 0.00002 0.00000 -0.00009 -0.00009 1.92187 R4 2.88257 0.00048 0.00000 -0.00018 -0.00018 2.88239 R5 2.91965 -0.00001 0.00000 0.00001 0.00001 2.91966 R6 2.09735 -0.00022 0.00000 0.00020 0.00020 2.09755 R7 2.28989 -0.00102 0.00000 0.00039 0.00039 2.29028 R8 2.55797 0.00072 0.00000 -0.00016 -0.00016 2.55781 R9 2.91623 -0.00070 0.00000 -0.00019 -0.00019 2.91605 R10 2.07279 -0.00001 0.00000 -0.00020 -0.00020 2.07259 R11 2.06970 0.00076 0.00000 -0.00060 -0.00060 2.06911 R12 2.88353 -0.00011 0.00000 -0.00016 -0.00016 2.88337 R13 2.06752 0.00028 0.00000 0.00046 0.00046 2.06799 R14 2.06721 -0.00010 0.00000 0.00006 0.00006 2.06727 R15 2.30730 -0.00021 0.00000 0.00093 0.00093 2.30823 R16 2.60881 -0.00272 0.00000 -0.00292 -0.00292 2.60589 R17 1.91322 -0.00039 0.00000 -0.00056 -0.00056 1.91266 R18 1.91116 -0.00071 0.00000 -0.00079 -0.00079 1.91037 R19 1.84552 -0.00023 0.00000 0.00034 0.00034 1.84586 A1 1.91228 -0.00009 0.00000 -0.00025 -0.00025 1.91203 A2 1.91605 0.00032 0.00000 -0.00002 -0.00002 1.91603 A3 1.88873 -0.00010 0.00000 -0.00006 -0.00006 1.88867 A4 1.86758 0.00073 0.00000 -0.00086 -0.00086 1.86672 A5 1.91313 -0.00034 0.00000 0.00048 0.00048 1.91361 A6 1.98446 -0.00005 0.00000 -0.00052 -0.00052 1.98394 A7 2.00258 -0.00050 0.00000 0.00091 0.00091 2.00349 A8 1.81918 -0.00012 0.00000 0.00030 0.00030 1.81948 A9 1.87820 0.00027 0.00000 -0.00033 -0.00033 1.87787 A10 2.17161 0.00032 0.00000 -0.00084 -0.00084 2.17077 A11 1.97597 0.00035 0.00000 0.00094 0.00094 1.97691 A12 2.13486 -0.00068 0.00000 -0.00005 -0.00005 2.13481 A13 2.00913 -0.00040 0.00000 -0.00040 -0.00040 2.00873 A14 1.85985 -0.00010 0.00000 0.00062 0.00062 1.86047 A15 1.89712 0.00060 0.00000 -0.00066 -0.00066 1.89646 A16 1.89128 0.00048 0.00000 -0.00035 -0.00035 1.89094 A17 1.94693 -0.00053 0.00000 -0.00037 -0.00037 1.94656 A18 1.85097 0.00000 0.00000 0.00137 0.00137 1.85234 A19 1.94529 -0.00057 0.00000 0.00442 0.00442 1.94971 A20 1.91233 -0.00020 0.00000 0.00002 0.00002 1.91234 A21 1.92663 0.00083 0.00000 -0.00007 -0.00007 1.92656 A22 1.84567 0.00114 0.00000 -0.00063 -0.00064 1.84503 A23 1.93627 -0.00069 0.00000 -0.00124 -0.00124 1.93503 A24 1.89529 -0.00051 0.00000 -0.00270 -0.00270 1.89259 A25 2.15379 -0.00190 0.00000 -0.00217 -0.00217 2.15161 A26 2.00418 0.00068 0.00000 0.00255 0.00255 2.00673 A27 2.12495 0.00123 0.00000 -0.00035 -0.00035 2.12461 A28 2.02522 0.00044 0.00000 0.00997 0.00923 2.03445 A29 2.10507 -0.00064 0.00000 0.01224 0.01150 2.11658 A30 2.02723 0.00062 0.00000 0.01141 0.01058 2.03781 A31 1.85215 -0.00046 0.00000 0.00046 0.00046 1.85262 D1 -0.71221 -0.00002 0.00000 -0.00144 -0.00144 -0.71365 D2 -2.89386 0.00033 0.00000 -0.00230 -0.00230 -2.89616 D3 1.28654 0.00026 0.00000 -0.00189 -0.00189 1.28465 D4 -2.78410 -0.00004 0.00000 -0.00121 -0.00121 -2.78531 D5 1.31743 0.00031 0.00000 -0.00207 -0.00207 1.31537 D6 -0.78536 0.00024 0.00000 -0.00165 -0.00165 -0.78701 D7 0.40548 0.00033 0.00000 0.00859 0.00859 0.41407 D8 -2.77672 0.00015 0.00000 0.00981 0.00981 -2.76691 D9 2.53183 0.00010 0.00000 0.00917 0.00917 2.54100 D10 -0.65036 -0.00008 0.00000 0.01039 0.01039 -0.63998 D11 -1.70191 0.00010 0.00000 0.00944 0.00944 -1.69247 D12 1.39907 -0.00009 0.00000 0.01066 0.01066 1.40974 D13 -2.76121 -0.00031 0.00000 -0.00132 -0.00132 -2.76252 D14 -0.66406 -0.00002 0.00000 -0.00156 -0.00156 -0.66562 D15 1.32394 0.00021 0.00000 0.00002 0.00002 1.32396 D16 1.42059 -0.00066 0.00000 -0.00118 -0.00118 1.41941 D17 -2.76545 -0.00037 0.00000 -0.00143 -0.00143 -2.76687 D18 -0.77745 -0.00014 0.00000 0.00016 0.00016 -0.77729 D19 -0.59500 -0.00041 0.00000 -0.00186 -0.00186 -0.59686 D20 1.50214 -0.00012 0.00000 -0.00210 -0.00210 1.50004 D21 -2.79305 0.00012 0.00000 -0.00052 -0.00052 -2.79357 D22 -3.06411 -0.00053 0.00000 -0.00305 -0.00305 -3.06716 D23 0.03785 -0.00069 0.00000 -0.00188 -0.00188 0.03597 D24 2.88695 0.00082 0.00000 -0.00307 -0.00307 2.88388 D25 0.85026 -0.00012 0.00000 -0.00494 -0.00494 0.84532 D26 -1.23618 0.00013 0.00000 -0.00158 -0.00158 -1.23776 D27 0.80717 0.00085 0.00000 -0.00336 -0.00336 0.80381 D28 -1.22952 -0.00009 0.00000 -0.00522 -0.00522 -1.23475 D29 2.96722 0.00016 0.00000 -0.00186 -0.00186 2.96536 D30 -1.22407 0.00086 0.00000 -0.00460 -0.00460 -1.22867 D31 3.02242 -0.00007 0.00000 -0.00647 -0.00647 3.01595 D32 0.93599 0.00017 0.00000 -0.00311 -0.00311 0.93287 D33 -1.74049 0.00053 0.00000 -0.00734 -0.00734 -1.74783 D34 1.42566 -0.00005 0.00000 -0.00888 -0.00888 1.41679 D35 0.33639 0.00067 0.00000 -0.00532 -0.00532 0.33107 D36 -2.78065 0.00009 0.00000 -0.00685 -0.00685 -2.78750 D37 2.38811 0.00036 0.00000 -0.00953 -0.00953 2.37858 D38 -0.72892 -0.00022 0.00000 -0.01107 -0.01106 -0.73999 D39 -2.92128 -0.00015 0.00000 -0.02788 -0.02804 -2.94932 D40 -0.31714 0.00088 0.00000 0.04151 0.04167 -0.27547 D41 0.24442 -0.00067 0.00000 -0.02936 -0.02952 0.21490 D42 2.84856 0.00035 0.00000 0.04004 0.04020 2.88875 Item Value Threshold Converged? Maximum Force 0.002720 0.002500 NO RMS Force 0.000577 0.001667 YES Maximum Displacement 0.028083 0.010000 NO RMS Displacement 0.008295 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460000 0.000000 3 C 2.399370 1.525293 0.000000 4 O 2.708927 2.425471 1.211966 0.000000 5 C 2.456656 1.545019 2.586492 3.667153 0.000000 6 C 3.827670 2.605824 3.368469 4.572376 1.543105 7 C 4.919672 3.928860 4.785897 5.976536 2.539919 8 O 5.504342 4.646056 5.705098 6.878713 3.356969 9 N 5.618220 4.670655 5.259055 6.410998 3.200721 10 O 3.592717 2.406189 1.353537 2.248292 2.836916 11 H 1.017592 2.039969 2.444278 2.292089 3.335535 12 H 1.017011 2.042276 3.274081 3.635912 2.779971 13 H 2.159846 1.109975 2.095706 2.929762 2.157749 14 H 2.498019 2.134957 3.459847 4.413755 1.096768 15 H 2.821924 2.160650 2.715050 3.691331 1.094923 16 H 3.986759 2.772161 3.674195 4.826267 2.170241 17 H 4.321643 2.953671 3.200328 4.395391 2.180332 18 H 6.371055 5.542353 6.208608 7.342890 4.023798 19 H 5.394409 4.461704 4.810562 5.899114 3.074555 20 H 4.257835 3.229356 1.876579 2.274977 3.785092 6 7 8 9 10 6 C 0.000000 7 C 1.525816 0.000000 8 O 2.421853 1.221464 0.000000 9 N 2.450839 1.378979 2.272726 0.000000 10 O 3.062771 4.428089 5.473401 4.712583 0.000000 11 H 4.615188 5.824659 6.434181 6.514327 3.782094 12 H 4.036396 4.977751 5.342577 5.833189 4.399479 13 H 2.655617 4.047792 4.588058 5.017381 2.778186 14 H 2.156219 2.657188 3.139214 3.441999 3.903966 15 H 2.195480 2.893950 3.882706 3.067530 2.827801 16 H 1.094331 2.104769 2.515937 3.305134 3.505537 17 H 1.093951 2.171187 3.206640 2.638032 2.471250 18 H 3.364633 2.043132 2.486354 1.012138 5.706365 19 H 2.617622 2.090645 3.169692 1.010922 4.193517 20 H 4.006475 5.334178 6.404402 5.507225 0.976788 11 12 13 14 15 11 H 0.000000 12 H 1.648247 0.000000 13 H 2.539299 2.374309 0.000000 14 H 3.498645 2.447570 2.622939 0.000000 15 H 3.643492 3.351895 3.039055 1.751871 0.000000 16 H 4.697831 4.015373 2.372570 2.554041 3.086643 17 H 4.972094 4.726631 3.031616 3.063819 2.501006 18 H 7.308943 6.506003 5.900498 4.063887 3.850675 19 H 6.230258 5.772866 4.975962 3.518893 2.634428 20 H 4.260007 5.132805 3.574752 4.841915 3.662190 16 17 18 19 20 16 H 0.000000 17 H 1.775255 0.000000 18 H 4.126077 3.638076 0.000000 19 H 3.641343 2.542749 1.722707 0.000000 20 H 4.425743 3.308584 6.491917 4.902620 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.919539 1.805226 0.477907 2 6 0 -1.253166 0.710511 -0.221485 3 6 0 -2.156056 -0.512433 -0.096109 4 8 0 -3.350889 -0.463574 0.100987 5 6 0 0.172359 0.524095 0.344388 6 6 0 1.160303 -0.198062 -0.595626 7 6 0 2.604961 -0.026654 -0.135520 8 8 0 3.374316 0.782921 -0.630145 9 7 0 2.999778 -0.879579 0.873549 10 8 0 -1.499527 -1.682425 -0.275416 11 1 0 -2.916944 1.780107 0.277794 12 1 0 -1.552310 2.695912 0.152127 13 1 0 -1.161342 0.871262 -1.315912 14 1 0 0.562112 1.528679 0.548845 15 1 0 0.101157 0.022086 1.314839 16 1 0 1.111691 0.250168 -1.592766 17 1 0 0.901149 -1.257555 -0.679544 18 1 0 3.887719 -0.677663 1.315380 19 1 0 2.322769 -1.389515 1.424536 20 1 0 -2.179283 -2.383126 -0.242783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6586635 0.6109527 0.5379044 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.9471485678 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742752947 A.U. after 11 cycles Convg = 0.6407D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003071786 RMS 0.000598298 Step number 26 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 8.11D-02 DXMaxT set to 2.50D-01 Eigenvalues --- -4.07437 0.00019 0.00183 0.00407 0.00609 Eigenvalues --- 0.00802 0.01588 0.03161 0.03567 0.03804 Eigenvalues --- 0.04285 0.04542 0.04616 0.04823 0.05478 Eigenvalues --- 0.05549 0.05745 0.07065 0.08784 0.09359 Eigenvalues --- 0.11129 0.12851 0.14703 0.16012 0.16081 Eigenvalues --- 0.16250 0.17610 0.19718 0.19909 0.22498 Eigenvalues --- 0.23433 0.25274 0.26813 0.27027 0.29739 Eigenvalues --- 0.29910 0.31387 0.34111 0.34246 0.34473 Eigenvalues --- 0.34594 0.35268 0.36888 0.39415 0.41140 Eigenvalues --- 0.43962 0.44113 0.54783 0.61308 0.63114 Eigenvalues --- 0.66029 0.74709 0.94445 1.116191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 4.074371 Eigenvector: 1 R1 0.01001 R2 -0.00423 R3 -0.00180 R4 -0.12393 R5 -0.02402 R6 0.04508 R7 0.02292 R8 -0.06649 R9 0.05650 R10 0.00437 R11 -0.10011 R12 0.02262 R13 -0.00741 R14 0.00122 R15 -0.01267 R16 -0.03013 R17 0.02140 R18 0.01073 R19 0.09909 A1 -0.00588 A2 -0.04868 A3 0.01526 A4 -0.15162 A5 0.03612 A6 -0.01703 A7 0.14679 A8 -0.00925 A9 -0.00367 A10 0.02775 A11 -0.02337 A12 -0.00532 A13 0.05732 A14 0.01406 A15 -0.09323 A16 -0.09722 A17 0.12965 A18 -0.02172 A19 0.07939 A20 0.02333 A21 -0.15044 A22 -0.23722 A23 0.16665 A24 0.11837 A25 0.15668 A26 -0.01482 A27 -0.14505 A28 -0.10988 A29 0.27420 A30 -0.16434 A31 0.01082 D1 -0.01125 D2 -0.11591 D3 -0.12571 D4 0.00296 D5 -0.10170 D6 -0.11150 D7 -0.01542 D8 -0.04235 D9 0.01435 D10 -0.01257 D11 0.08104 D12 0.05411 D13 0.11447 D14 0.03691 D15 -0.02562 D16 0.18372 D17 0.10615 D18 0.04362 D19 0.11368 D20 0.03611 D21 -0.02641 D22 0.26958 D23 0.24415 D24 -0.25248 D25 -0.02240 D26 -0.09008 D27 -0.23704 D28 -0.00697 D29 -0.07465 D30 -0.22522 D31 0.00485 D32 -0.06283 D33 -0.11800 D34 0.03918 D35 -0.19197 D36 -0.03479 D37 -0.10214 D38 0.05504 D39 -0.12280 D40 -0.17155 D41 0.02734 D42 -0.02141 Cosine: 0.424 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.05032041 RMS(Int)= 0.00154195 Iteration 2 RMS(Cart)= 0.00216007 RMS(Int)= 0.00002790 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00002784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002784 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75900 0.00033 0.00000 0.00030 0.00030 2.75930 R2 1.92297 0.00001 0.00000 -0.00009 -0.00009 1.92288 R3 1.92187 0.00007 0.00000 0.00001 0.00001 1.92188 R4 2.88239 0.00055 0.00000 -0.00057 -0.00057 2.88182 R5 2.91966 -0.00009 0.00000 -0.00125 -0.00125 2.91841 R6 2.09755 -0.00025 0.00000 0.00092 0.00092 2.09847 R7 2.29028 -0.00128 0.00000 0.00046 0.00046 2.29074 R8 2.55781 0.00069 0.00000 -0.00021 -0.00021 2.55761 R9 2.91605 -0.00077 0.00000 0.00111 0.00111 2.91715 R10 2.07259 0.00005 0.00000 -0.00023 -0.00023 2.07236 R11 2.06911 0.00091 0.00000 -0.00097 -0.00097 2.06813 R12 2.88337 -0.00013 0.00000 -0.00111 -0.00111 2.88226 R13 2.06799 0.00012 0.00000 0.00052 0.00052 2.06850 R14 2.06727 0.00000 0.00000 -0.00031 -0.00031 2.06695 R15 2.30823 -0.00044 0.00000 0.00097 0.00097 2.30921 R16 2.60589 -0.00307 0.00000 -0.00221 -0.00221 2.60368 R17 1.91266 -0.00057 0.00000 0.00005 0.00005 1.91271 R18 1.91037 -0.00081 0.00000 -0.00014 -0.00014 1.91022 R19 1.84586 -0.00040 0.00000 0.00106 0.00106 1.84692 A1 1.91203 -0.00011 0.00000 -0.00038 -0.00038 1.91166 A2 1.91603 0.00031 0.00000 -0.00077 -0.00077 1.91525 A3 1.88867 -0.00009 0.00000 0.00005 0.00005 1.88872 A4 1.86672 0.00083 0.00000 -0.00162 -0.00162 1.86510 A5 1.91361 -0.00041 0.00000 0.00137 0.00137 1.91498 A6 1.98394 -0.00005 0.00000 -0.00053 -0.00053 1.98341 A7 2.00349 -0.00054 0.00000 0.00209 0.00209 2.00558 A8 1.81948 -0.00016 0.00000 -0.00158 -0.00158 1.81791 A9 1.87787 0.00034 0.00000 0.00016 0.00016 1.87803 A10 2.17077 0.00040 0.00000 -0.00124 -0.00124 2.16953 A11 1.97691 0.00030 0.00000 0.00145 0.00145 1.97836 A12 2.13481 -0.00071 0.00000 -0.00023 -0.00023 2.13458 A13 2.00873 -0.00050 0.00000 -0.00167 -0.00167 2.00705 A14 1.86047 -0.00012 0.00000 0.00210 0.00209 1.86257 A15 1.89646 0.00070 0.00000 0.00226 0.00225 1.89872 A16 1.89094 0.00055 0.00000 -0.00230 -0.00230 1.88863 A17 1.94656 -0.00052 0.00000 -0.00198 -0.00198 1.94458 A18 1.85234 -0.00008 0.00000 0.00205 0.00205 1.85438 A19 1.94971 -0.00106 0.00000 -0.00564 -0.00565 1.94406 A20 1.91234 -0.00004 0.00000 -0.00219 -0.00220 1.91014 A21 1.92656 0.00086 0.00000 0.00046 0.00047 1.92703 A22 1.84503 0.00119 0.00000 0.00010 0.00008 1.84512 A23 1.93503 -0.00044 0.00000 0.00643 0.00643 1.94145 A24 1.89259 -0.00049 0.00000 0.00090 0.00090 1.89349 A25 2.15161 -0.00139 0.00000 -0.00084 -0.00085 2.15077 A26 2.00673 0.00007 0.00000 0.00094 0.00094 2.00767 A27 2.12461 0.00133 0.00000 0.00001 0.00001 2.12461 A28 2.03445 0.00035 0.00000 0.00310 0.00296 2.03741 A29 2.11658 -0.00078 0.00000 0.00603 0.00588 2.12246 A30 2.03781 0.00058 0.00000 0.00368 0.00352 2.04133 A31 1.85262 -0.00059 0.00000 -0.00007 -0.00007 1.85255 D1 -0.71365 -0.00005 0.00000 -0.02185 -0.02185 -0.73550 D2 -2.89616 0.00034 0.00000 -0.02422 -0.02422 -2.92038 D3 1.28465 0.00024 0.00000 -0.02505 -0.02505 1.25960 D4 -2.78531 -0.00005 0.00000 -0.02122 -0.02122 -2.80654 D5 1.31537 0.00033 0.00000 -0.02359 -0.02359 1.29177 D6 -0.78701 0.00023 0.00000 -0.02443 -0.02443 -0.81143 D7 0.41407 0.00037 0.00000 0.02982 0.02982 0.44389 D8 -2.76691 0.00013 0.00000 0.02925 0.02926 -2.73765 D9 2.54100 0.00009 0.00000 0.03173 0.03173 2.57273 D10 -0.63998 -0.00014 0.00000 0.03117 0.03117 -0.60881 D11 -1.69247 0.00011 0.00000 0.03200 0.03199 -1.66048 D12 1.40974 -0.00012 0.00000 0.03143 0.03143 1.44116 D13 -2.76252 -0.00028 0.00000 0.00890 0.00890 -2.75362 D14 -0.66562 0.00002 0.00000 0.00645 0.00645 -0.65917 D15 1.32396 0.00021 0.00000 0.01096 0.01096 1.33492 D16 1.41941 -0.00068 0.00000 0.00855 0.00855 1.42796 D17 -2.76687 -0.00037 0.00000 0.00610 0.00609 -2.76078 D18 -0.77729 -0.00019 0.00000 0.01061 0.01061 -0.76668 D19 -0.59686 -0.00039 0.00000 0.00920 0.00920 -0.58766 D20 1.50004 -0.00008 0.00000 0.00675 0.00675 1.50679 D21 -2.79357 0.00010 0.00000 0.01126 0.01127 -2.78230 D22 -3.06716 -0.00045 0.00000 0.00482 0.00482 -3.06234 D23 0.03597 -0.00065 0.00000 0.00424 0.00424 0.04021 D24 2.88388 0.00074 0.00000 -0.01578 -0.01578 2.86810 D25 0.84532 -0.00006 0.00000 -0.01115 -0.01115 0.83416 D26 -1.23776 0.00004 0.00000 -0.01117 -0.01117 -1.24893 D27 0.80381 0.00082 0.00000 -0.01572 -0.01572 0.78809 D28 -1.23475 0.00001 0.00000 -0.01109 -0.01110 -1.24584 D29 2.96536 0.00012 0.00000 -0.01111 -0.01111 2.95425 D30 -1.22867 0.00087 0.00000 -0.01570 -0.01570 -1.24437 D31 3.01595 0.00006 0.00000 -0.01107 -0.01107 3.00488 D32 0.93287 0.00016 0.00000 -0.01109 -0.01109 0.92178 D33 -1.74783 0.00053 0.00000 0.09610 0.09610 -1.65173 D34 1.41679 -0.00013 0.00000 0.09064 0.09064 1.50742 D35 0.33107 0.00063 0.00000 0.09045 0.09045 0.42152 D36 -2.78750 -0.00003 0.00000 0.08499 0.08499 -2.70251 D37 2.37858 0.00051 0.00000 0.09488 0.09488 2.47347 D38 -0.73999 -0.00016 0.00000 0.08942 0.08943 -0.65056 D39 -2.94932 0.00017 0.00000 -0.00555 -0.00557 -2.95489 D40 -0.27547 0.00069 0.00000 0.02516 0.02519 -0.25028 D41 0.21490 -0.00045 0.00000 -0.01090 -0.01093 0.20397 D42 2.88875 0.00007 0.00000 0.01981 0.01983 2.90859 Item Value Threshold Converged? Maximum Force 0.003072 0.002500 NO RMS Force 0.000598 0.001667 YES Maximum Displacement 0.260702 0.010000 NO RMS Displacement 0.050482 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460160 0.000000 3 C 2.397813 1.524992 0.000000 4 O 2.711854 2.424623 1.212207 0.000000 5 C 2.457422 1.544359 2.587406 3.674242 0.000000 6 C 3.826194 2.604374 3.373342 4.576805 1.543691 7 C 4.909526 3.921749 4.790637 5.984073 2.535046 8 O 5.432558 4.599541 5.683698 6.852108 3.309666 9 N 5.672489 4.706381 5.297586 6.464169 3.245326 10 O 3.586797 2.406983 1.353427 2.248259 2.829335 11 H 1.017547 2.039818 2.450238 2.301746 3.338062 12 H 1.017014 2.041889 3.275568 3.641624 2.769028 13 H 2.160002 1.110461 2.094556 2.916268 2.157652 14 H 2.498861 2.135884 3.460361 4.420183 1.096645 15 H 2.829677 2.161362 2.714731 3.707772 1.094409 16 H 3.977491 2.764090 3.670869 4.814537 2.169344 17 H 4.325848 2.957515 3.212521 4.407897 2.181068 18 H 6.420680 5.573630 6.241855 7.392221 4.060669 19 H 5.514000 4.540684 4.876855 5.988980 3.167089 20 H 4.253650 3.230081 1.876842 2.274913 3.781689 6 7 8 9 10 6 C 0.000000 7 C 1.525226 0.000000 8 O 2.421211 1.221979 0.000000 9 N 2.450095 1.377811 2.272134 0.000000 10 O 3.073368 4.438182 5.481673 4.726303 0.000000 11 H 4.612665 5.814784 6.363497 6.569441 3.786654 12 H 4.023608 4.948218 5.243853 5.866888 4.397653 13 H 2.650730 4.036541 4.550720 5.030705 2.792966 14 H 2.154925 2.642308 3.058191 3.490451 3.896766 15 H 2.194192 2.893874 3.838915 3.132578 2.800441 16 H 1.094604 2.104517 2.529142 3.291298 3.520891 17 H 1.093785 2.175148 3.230156 2.616158 2.490056 18 H 3.365255 2.043910 2.487371 1.012164 5.714288 19 H 2.619758 2.092862 3.172760 1.010845 4.199285 20 H 4.017362 5.348783 6.419272 5.525897 0.977347 11 12 13 14 15 11 H 0.000000 12 H 1.648245 0.000000 13 H 2.529807 2.380727 0.000000 14 H 3.498480 2.433298 2.627181 0.000000 15 H 3.658756 3.346176 3.038410 1.752708 0.000000 16 H 4.681049 3.999534 2.360028 2.555375 3.084216 17 H 4.979054 4.721249 3.031863 3.062291 2.496182 18 H 7.359993 6.535397 5.913460 4.106579 3.903421 19 H 6.349744 5.875146 5.018504 3.629346 2.764169 20 H 4.266715 5.133175 3.583417 4.837962 3.644841 16 17 18 19 20 16 H 0.000000 17 H 1.775915 0.000000 18 H 4.119050 3.619979 0.000000 19 H 3.627307 2.488991 1.724527 0.000000 20 H 4.436831 3.327482 6.505237 4.908724 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.914091 1.802116 0.487706 2 6 0 -1.250685 0.706288 -0.213093 3 6 0 -2.161551 -0.510947 -0.093678 4 8 0 -3.361206 -0.453073 0.070414 5 6 0 0.172850 0.511573 0.353192 6 6 0 1.160027 -0.202245 -0.594927 7 6 0 2.603244 -0.016012 -0.138027 8 8 0 3.332522 0.866251 -0.565812 9 7 0 3.044857 -0.935731 0.787962 10 8 0 -1.507199 -1.686858 -0.237970 11 1 0 -2.907471 1.794896 0.267375 12 1 0 -1.526722 2.690812 0.180326 13 1 0 -1.157342 0.869365 -1.307542 14 1 0 0.566622 1.512348 0.567718 15 1 0 0.101637 -0.002503 1.316720 16 1 0 1.102908 0.251641 -1.589353 17 1 0 0.905833 -1.262477 -0.682445 18 1 0 3.933242 -0.743118 1.233099 19 1 0 2.402105 -1.534706 1.287870 20 1 0 -2.192420 -2.383459 -0.217299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6618972 0.6130065 0.5350120 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.8408008406 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742818824 A.U. after 13 cycles Convg = 0.4185D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002922086 RMS 0.000673506 Step number 27 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.39D-01 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -4.14048 0.00036 0.00173 0.00347 0.00512 Eigenvalues --- 0.00783 0.01567 0.03155 0.03583 0.03828 Eigenvalues --- 0.04294 0.04549 0.04608 0.04864 0.05466 Eigenvalues --- 0.05553 0.05754 0.07081 0.08767 0.09329 Eigenvalues --- 0.11135 0.12838 0.14700 0.16023 0.16080 Eigenvalues --- 0.16251 0.17631 0.19695 0.19936 0.22490 Eigenvalues --- 0.23440 0.24687 0.26729 0.26993 0.29238 Eigenvalues --- 0.30103 0.31440 0.34174 0.34252 0.34464 Eigenvalues --- 0.34638 0.35173 0.36887 0.39558 0.41128 Eigenvalues --- 0.43980 0.44112 0.53973 0.61302 0.61490 Eigenvalues --- 0.65656 0.75276 0.94551 1.127081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 4.140476 Eigenvector: 1 R1 0.01159 R2 -0.00422 R3 -0.00164 R4 -0.12382 R5 -0.02457 R6 0.04472 R7 0.01914 R8 -0.06436 R9 0.05420 R10 0.00447 R11 -0.09827 R12 0.02275 R13 -0.00659 R14 0.00103 R15 -0.01400 R16 -0.04143 R17 0.01995 R18 0.00798 R19 0.09902 A1 -0.00636 A2 -0.04818 A3 0.01506 A4 -0.15086 A5 0.03515 A6 -0.01773 A7 0.14684 A8 -0.01015 A9 -0.00225 A10 0.02964 A11 -0.02255 A12 -0.00809 A13 0.05664 A14 0.01383 A15 -0.09201 A16 -0.09671 A17 0.12942 A18 -0.02198 A19 0.07760 A20 0.02256 A21 -0.14955 A22 -0.23638 A23 0.16670 A24 0.11832 A25 0.15171 A26 -0.01249 A27 -0.14164 A28 -0.11006 A29 0.27533 A30 -0.16499 A31 0.00881 D1 -0.01174 D2 -0.11613 D3 -0.12658 D4 0.00264 D5 -0.10175 D6 -0.11220 D7 -0.01401 D8 -0.04227 D9 0.01482 D10 -0.01343 D11 0.08261 D12 0.05436 D13 0.11507 D14 0.03761 D15 -0.02529 D16 0.18377 D17 0.10631 D18 0.04341 D19 0.11375 D20 0.03629 D21 -0.02661 D22 0.27183 D23 0.24521 D24 -0.25304 D25 -0.02303 D26 -0.09095 D27 -0.23735 D28 -0.00734 D29 -0.07526 D30 -0.22531 D31 0.00470 D32 -0.06322 D33 -0.11813 D34 0.03857 D35 -0.19161 D36 -0.03490 D37 -0.10214 D38 0.05457 D39 -0.12585 D40 -0.17100 D41 0.02504 D42 -0.02011 Cosine: 0.808 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.25126 -1.25126 Cosine: 0.808 > 0.500 Length: 1.397 GDIIS step was calculated using 2 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.05919429 RMS(Int)= 0.00230629 Iteration 2 RMS(Cart)= 0.00293112 RMS(Int)= 0.00030876 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00030873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030873 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75930 0.00031 0.00038 0.00162 0.00199 2.76130 R2 1.92288 0.00006 -0.00011 0.00024 0.00014 1.92302 R3 1.92188 0.00012 0.00001 0.00025 0.00025 1.92213 R4 2.88182 0.00067 -0.00071 0.00113 0.00041 2.88223 R5 2.91841 -0.00010 -0.00156 -0.00066 -0.00222 2.91620 R6 2.09847 -0.00039 0.00115 -0.00082 0.00033 2.09879 R7 2.29074 -0.00162 0.00057 -0.00094 -0.00037 2.29037 R8 2.55761 0.00085 -0.00026 0.00097 0.00071 2.55832 R9 2.91715 -0.00099 0.00139 -0.00271 -0.00133 2.91583 R10 2.07236 0.00005 -0.00029 0.00003 -0.00026 2.07210 R11 2.06813 0.00109 -0.00122 0.00171 0.00050 2.06863 R12 2.88226 0.00001 -0.00139 0.00132 -0.00007 2.88219 R13 2.06850 0.00010 0.00065 0.00023 0.00088 2.06938 R14 2.06695 0.00006 -0.00039 0.00036 -0.00004 2.06692 R15 2.30921 -0.00090 0.00122 0.00034 0.00156 2.31077 R16 2.60368 -0.00292 -0.00276 -0.00757 -0.01033 2.59335 R17 1.91271 -0.00069 0.00006 -0.00130 -0.00124 1.91147 R18 1.91022 -0.00089 -0.00018 -0.00185 -0.00203 1.90819 R19 1.84692 -0.00092 0.00132 -0.00043 0.00089 1.84781 A1 1.91166 -0.00010 -0.00047 -0.00142 -0.00190 1.90976 A2 1.91525 0.00031 -0.00097 0.00019 -0.00078 1.91448 A3 1.88872 -0.00011 0.00007 -0.00143 -0.00136 1.88736 A4 1.86510 0.00099 -0.00203 0.00051 -0.00152 1.86358 A5 1.91498 -0.00045 0.00171 -0.00104 0.00067 1.91565 A6 1.98341 -0.00007 -0.00067 -0.00180 -0.00248 1.98093 A7 2.00558 -0.00072 0.00261 0.00167 0.00428 2.00986 A8 1.81791 -0.00018 -0.00197 -0.00169 -0.00368 1.81423 A9 1.87803 0.00042 0.00020 0.00227 0.00248 1.88051 A10 2.16953 0.00046 -0.00155 0.00013 -0.00142 2.16811 A11 1.97836 0.00015 0.00181 0.00182 0.00364 1.98200 A12 2.13458 -0.00062 -0.00029 -0.00210 -0.00239 2.13218 A13 2.00705 -0.00051 -0.00210 0.00084 -0.00125 2.00581 A14 1.86257 -0.00012 0.00262 -0.00020 0.00241 1.86498 A15 1.89872 0.00076 0.00282 0.00101 0.00382 1.90253 A16 1.88863 0.00064 -0.00288 0.00082 -0.00206 1.88658 A17 1.94458 -0.00064 -0.00248 -0.00136 -0.00384 1.94074 A18 1.85438 -0.00009 0.00256 -0.00124 0.00130 1.85568 A19 1.94406 -0.00117 -0.00707 0.00152 -0.00555 1.93851 A20 1.91014 -0.00001 -0.00276 0.00131 -0.00146 1.90868 A21 1.92703 0.00096 0.00059 0.00138 0.00199 1.92902 A22 1.84512 0.00131 0.00010 0.00162 0.00169 1.84681 A23 1.94145 -0.00051 0.00804 -0.00277 0.00527 1.94673 A24 1.89349 -0.00057 0.00112 -0.00314 -0.00203 1.89146 A25 2.15077 -0.00168 -0.00106 -0.00627 -0.00735 2.14342 A26 2.00767 0.00012 0.00117 0.00286 0.00401 2.01167 A27 2.12461 0.00157 0.00001 0.00348 0.00347 2.12808 A28 2.03741 0.00047 0.00370 0.00756 0.00960 2.04700 A29 2.12246 -0.00105 0.00736 0.00711 0.01282 2.13528 A30 2.04133 0.00065 0.00440 0.00842 0.01107 2.05241 A31 1.85255 -0.00069 -0.00008 -0.00314 -0.00322 1.84933 D1 -0.73550 -0.00007 -0.02734 -0.00259 -0.02993 -0.76544 D2 -2.92038 0.00044 -0.03031 -0.00433 -0.03464 -2.95501 D3 1.25960 0.00028 -0.03135 -0.00528 -0.03663 1.22297 D4 -2.80654 -0.00007 -0.02655 -0.00011 -0.02667 -2.83321 D5 1.29177 0.00045 -0.02952 -0.00185 -0.03137 1.26040 D6 -0.81143 0.00028 -0.03056 -0.00280 -0.03337 -0.84480 D7 0.44389 0.00036 0.03731 0.01709 0.05440 0.49830 D8 -2.73765 0.00010 0.03661 0.01300 0.04961 -2.68804 D9 2.57273 0.00006 0.03970 0.01721 0.05692 2.62965 D10 -0.60881 -0.00020 0.03900 0.01313 0.05212 -0.55669 D11 -1.66048 0.00007 0.04003 0.01976 0.05978 -1.60069 D12 1.44116 -0.00019 0.03933 0.01567 0.05499 1.49615 D13 -2.75362 -0.00041 0.01113 -0.01266 -0.00153 -2.75515 D14 -0.65917 -0.00000 0.00807 -0.01124 -0.00318 -0.66235 D15 1.33492 0.00020 0.01372 -0.01230 0.00142 1.33634 D16 1.42796 -0.00087 0.01069 -0.01370 -0.00301 1.42495 D17 -2.76078 -0.00046 0.00763 -0.01228 -0.00466 -2.76544 D18 -0.76668 -0.00025 0.01327 -0.01334 -0.00006 -0.76674 D19 -0.58766 -0.00051 0.01151 -0.01406 -0.00255 -0.59021 D20 1.50679 -0.00010 0.00845 -0.01264 -0.00420 1.50258 D21 -2.78230 0.00011 0.01410 -0.01370 0.00040 -2.78190 D22 -3.06234 -0.00052 0.00603 0.00311 0.00914 -3.05319 D23 0.04021 -0.00075 0.00531 -0.00083 0.00448 0.04469 D24 2.86810 0.00088 -0.01974 -0.00431 -0.02405 2.84405 D25 0.83416 -0.00003 -0.01396 -0.00800 -0.02197 0.81219 D26 -1.24893 0.00008 -0.01398 -0.00580 -0.01978 -1.26871 D27 0.78809 0.00090 -0.01967 -0.00519 -0.02485 0.76324 D28 -1.24584 -0.00001 -0.01389 -0.00888 -0.02277 -1.26862 D29 2.95425 0.00010 -0.01390 -0.00668 -0.02058 2.93366 D30 -1.24437 0.00098 -0.01964 -0.00341 -0.02304 -1.26741 D31 3.00488 0.00007 -0.01386 -0.00710 -0.02096 2.98391 D32 0.92178 0.00018 -0.01388 -0.00490 -0.01878 0.90301 D33 -1.65173 0.00056 0.12024 -0.01235 0.10786 -1.54387 D34 1.50742 -0.00021 0.11341 -0.01701 0.09641 1.60383 D35 0.42152 0.00071 0.11317 -0.00899 0.10416 0.52568 D36 -2.70251 -0.00006 0.10634 -0.01365 0.09271 -2.60980 D37 2.47347 0.00054 0.11872 -0.01323 0.10549 2.57896 D38 -0.65056 -0.00023 0.11189 -0.01788 0.09404 -0.55652 D39 -2.95489 0.00023 -0.00697 -0.03171 -0.03890 -2.99379 D40 -0.25028 0.00060 0.03152 0.02856 0.06035 -0.18993 D41 0.20397 -0.00050 -0.01368 -0.03618 -0.05012 0.15385 D42 2.90859 -0.00013 0.02482 0.02409 0.04913 2.95772 Item Value Threshold Converged? Maximum Force 0.002922 0.002500 NO RMS Force 0.000674 0.001667 YES Maximum Displacement 0.296569 0.010000 NO RMS Displacement 0.059387 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461215 0.000000 3 C 2.397473 1.525210 0.000000 4 O 2.721777 2.423757 1.212010 0.000000 5 C 2.457881 1.543185 2.590125 3.686749 0.000000 6 C 3.825709 2.601756 3.373152 4.574516 1.542989 7 C 4.898627 3.912660 4.794585 5.991323 2.529622 8 O 5.347818 4.538149 5.648167 6.810508 3.251250 9 N 5.726208 4.744540 5.347362 6.531655 3.291869 10 O 3.578962 2.410336 1.353805 2.246947 2.821142 11 H 1.017619 2.039500 2.459478 2.319500 3.340345 12 H 1.017148 2.042388 3.278846 3.653008 2.754151 13 H 2.159363 1.110634 2.091977 2.890370 2.158633 14 H 2.502590 2.136593 3.464035 4.435199 1.096508 15 H 2.833861 2.163348 2.722437 3.740900 1.094671 16 H 3.972040 2.751628 3.652294 4.781455 2.168000 17 H 4.333029 2.965588 3.223708 4.416568 2.181875 18 H 6.486543 5.618833 6.296801 7.469132 4.113770 19 H 5.654390 4.641025 4.975130 6.116243 3.280686 20 H 4.246657 3.231109 1.875325 2.269922 3.779181 6 7 8 9 10 6 C 0.000000 7 C 1.525187 0.000000 8 O 2.417127 1.222806 0.000000 9 N 2.448651 1.372343 2.270159 0.000000 10 O 3.080632 4.449073 5.479338 4.755224 0.000000 11 H 4.608969 5.802269 6.275846 6.625336 3.793442 12 H 4.012915 4.914505 5.128850 5.891837 4.396036 13 H 2.651067 4.025228 4.499192 5.047053 2.819581 14 H 2.152675 2.623311 2.961635 3.532013 3.889142 15 H 2.191013 2.895655 3.787188 3.206013 2.773018 16 H 1.095068 2.106106 2.544431 3.272471 3.524783 17 H 1.093766 2.178863 3.250346 2.596763 2.508932 18 H 3.368712 2.044296 2.491056 1.011506 5.742210 19 H 2.624927 2.094196 3.177349 1.009770 4.236795 20 H 4.023656 5.365386 6.423677 5.565349 0.977821 11 12 13 14 15 11 H 0.000000 12 H 1.647599 0.000000 13 H 2.514077 2.389035 0.000000 14 H 3.499596 2.414804 2.628162 0.000000 15 H 3.674732 3.330853 3.041249 1.753661 0.000000 16 H 4.661557 3.994370 2.347287 2.561192 3.080589 17 H 4.989240 4.720842 3.048027 3.060109 2.487786 18 H 7.427518 6.571306 5.934842 4.160323 3.983523 19 H 6.492694 5.988619 5.077948 3.752747 2.927450 20 H 4.274110 5.132532 3.597170 4.835282 3.633401 16 17 18 19 20 16 H 0.000000 17 H 1.774978 0.000000 18 H 4.107724 3.601887 0.000000 19 H 3.605208 2.434240 1.728874 0.000000 20 H 4.430942 3.344847 6.544381 4.952993 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.907144 1.800325 0.495117 2 6 0 -1.246695 0.700534 -0.204467 3 6 0 -2.167110 -0.510202 -0.089484 4 8 0 -3.372672 -0.442479 0.015398 5 6 0 0.174562 0.500298 0.362414 6 6 0 1.156857 -0.220067 -0.584678 7 6 0 2.600797 -0.007828 -0.141746 8 8 0 3.274510 0.943031 -0.512193 9 7 0 3.101553 -0.967270 0.702078 10 8 0 -1.516087 -1.694454 -0.170137 11 1 0 -2.893904 1.815238 0.246862 12 1 0 -1.495204 2.685166 0.208846 13 1 0 -1.154612 0.863799 -1.299169 14 1 0 0.575916 1.498482 0.574246 15 1 0 0.104793 -0.014132 1.326156 16 1 0 1.084091 0.218760 -1.585332 17 1 0 0.910823 -1.283424 -0.655836 18 1 0 4.006214 -0.791609 1.119061 19 1 0 2.514507 -1.665426 1.135197 20 1 0 -2.209946 -2.383428 -0.167170 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6667684 0.6151837 0.5324294 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.8297729891 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.742931482 A.U. after 13 cycles Convg = 0.4754D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001289976 RMS 0.000510411 Step number 28 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 3.16D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -4.27949 0.00007 0.00209 0.00404 0.00717 Eigenvalues --- 0.00787 0.01557 0.03164 0.03592 0.03871 Eigenvalues --- 0.04324 0.04586 0.04607 0.04870 0.05463 Eigenvalues --- 0.05579 0.05741 0.07107 0.08785 0.09280 Eigenvalues --- 0.11075 0.12827 0.14816 0.16038 0.16081 Eigenvalues --- 0.16300 0.17596 0.19730 0.19971 0.22524 Eigenvalues --- 0.23443 0.25226 0.26738 0.27208 0.28974 Eigenvalues --- 0.30118 0.31552 0.34169 0.34264 0.34489 Eigenvalues --- 0.34638 0.35137 0.36957 0.39286 0.41294 Eigenvalues --- 0.43997 0.44112 0.53709 0.61329 0.62234 Eigenvalues --- 0.65446 0.76718 0.94664 1.098041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 4.279493 Eigenvector: 1 R1 0.01477 R2 -0.00449 R3 -0.00153 R4 -0.12286 R5 -0.02454 R6 0.04445 R7 0.01348 R8 -0.06185 R9 0.05027 R10 0.00450 R11 -0.09502 R12 0.02148 R13 -0.00513 R14 0.00047 R15 -0.01430 R16 -0.06425 R17 0.01725 R18 0.00343 R19 0.10121 A1 -0.00746 A2 -0.04658 A3 0.01462 A4 -0.14922 A5 0.03305 A6 -0.01894 A7 0.14723 A8 -0.01210 A9 0.00008 A10 0.03296 A11 -0.01987 A12 -0.01430 A13 0.05525 A14 0.01342 A15 -0.08933 A16 -0.09568 A17 0.12843 A18 -0.02255 A19 0.07479 A20 0.02173 A21 -0.14790 A22 -0.23438 A23 0.16621 A24 0.11791 A25 0.14342 A26 -0.00897 A27 -0.13530 A28 -0.11129 A29 0.27688 A30 -0.16635 A31 0.00548 D1 -0.01234 D2 -0.11675 D3 -0.12780 D4 0.00206 D5 -0.10236 D6 -0.11341 D7 -0.01124 D8 -0.04189 D9 0.01597 D10 -0.01469 D11 0.08553 D12 0.05487 D13 0.11626 D14 0.03898 D15 -0.02416 D16 0.18379 D17 0.10652 D18 0.04338 D19 0.11371 D20 0.03644 D21 -0.02670 D22 0.27536 D23 0.24679 D24 -0.25378 D25 -0.02455 D26 -0.09274 D27 -0.23746 D28 -0.00824 D29 -0.07643 D30 -0.22481 D31 0.00441 D32 -0.06378 D33 -0.11784 D34 0.03725 D35 -0.19101 D36 -0.03591 D37 -0.10155 D38 0.05354 D39 -0.13124 D40 -0.16968 D41 0.02129 D42 -0.01716 Cosine: 0.259 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.24398 -0.24398 Cosine: 0.653 > 0.500 Length: 1.841 GDIIS step was calculated using 2 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.06418577 RMS(Int)= 0.00248072 Iteration 2 RMS(Cart)= 0.00349420 RMS(Int)= 0.00017415 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00017410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017410 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76130 0.00000 0.00049 0.00069 0.00117 2.76247 R2 1.92302 0.00010 0.00003 0.00008 0.00012 1.92314 R3 1.92213 0.00011 0.00006 0.00019 0.00025 1.92238 R4 2.88223 0.00045 0.00010 -0.00016 -0.00006 2.88217 R5 2.91620 -0.00023 -0.00054 -0.00194 -0.00249 2.91371 R6 2.09879 -0.00038 0.00008 0.00007 0.00015 2.09894 R7 2.29037 -0.00112 -0.00009 -0.00061 -0.00070 2.28966 R8 2.55832 0.00079 0.00017 0.00094 0.00111 2.55943 R9 2.91583 -0.00062 -0.00032 -0.00052 -0.00085 2.91498 R10 2.07210 0.00007 -0.00006 -0.00008 -0.00015 2.07195 R11 2.06863 0.00077 0.00012 0.00044 0.00056 2.06919 R12 2.88219 0.00025 -0.00002 0.00043 0.00041 2.88260 R13 2.06938 -0.00003 0.00021 0.00040 0.00062 2.06999 R14 2.06692 0.00013 -0.00001 -0.00001 -0.00002 2.06690 R15 2.31077 -0.00096 0.00038 0.00021 0.00059 2.31136 R16 2.59335 -0.00071 -0.00252 -0.00444 -0.00696 2.58640 R17 1.91147 -0.00044 -0.00030 -0.00043 -0.00073 1.91074 R18 1.90819 -0.00056 -0.00050 -0.00100 -0.00149 1.90670 R19 1.84781 -0.00129 0.00022 0.00007 0.00029 1.84810 A1 1.90976 0.00001 -0.00046 -0.00044 -0.00090 1.90886 A2 1.91448 0.00009 -0.00019 -0.00105 -0.00124 1.91323 A3 1.88736 -0.00007 -0.00033 -0.00059 -0.00093 1.88644 A4 1.86358 0.00078 -0.00037 -0.00039 -0.00076 1.86282 A5 1.91565 -0.00024 0.00016 0.00022 0.00038 1.91603 A6 1.98093 -0.00001 -0.00060 -0.00089 -0.00150 1.97943 A7 2.00986 -0.00075 0.00104 0.00084 0.00188 2.01174 A8 1.81423 -0.00004 -0.00090 -0.00197 -0.00287 1.81135 A9 1.88051 0.00025 0.00061 0.00204 0.00265 1.88317 A10 2.16811 0.00015 -0.00035 0.00027 -0.00008 2.16803 A11 1.98200 -0.00018 0.00089 0.00042 0.00130 1.98330 A12 2.13218 0.00003 -0.00058 -0.00082 -0.00141 2.13077 A13 2.00581 -0.00039 -0.00030 -0.00039 -0.00069 2.00511 A14 1.86498 -0.00009 0.00059 0.00056 0.00114 1.86612 A15 1.90253 0.00048 0.00093 0.00252 0.00345 1.90598 A16 1.88658 0.00052 -0.00050 -0.00165 -0.00215 1.88442 A17 1.94074 -0.00046 -0.00094 -0.00098 -0.00192 1.93883 A18 1.85568 -0.00003 0.00032 -0.00004 0.00027 1.85595 A19 1.93851 -0.00094 -0.00135 -0.00852 -0.00988 1.92863 A20 1.90868 -0.00001 -0.00036 -0.00219 -0.00257 1.90611 A21 1.92902 0.00081 0.00049 0.00238 0.00289 1.93192 A22 1.84681 0.00107 0.00041 -0.00000 0.00036 1.84717 A23 1.94673 -0.00041 0.00129 0.00739 0.00869 1.95541 A24 1.89146 -0.00050 -0.00050 0.00087 0.00036 1.89182 A25 2.14342 -0.00093 -0.00179 -0.00319 -0.00500 2.13841 A26 2.01167 -0.00007 0.00098 0.00095 0.00191 2.01359 A27 2.12808 0.00101 0.00085 0.00227 0.00310 2.13118 A28 2.04700 0.00055 0.00234 0.00368 0.00508 2.05208 A29 2.13528 -0.00114 0.00313 0.00473 0.00692 2.14220 A30 2.05241 0.00059 0.00270 0.00288 0.00461 2.05701 A31 1.84933 -0.00042 -0.00079 -0.00222 -0.00301 1.84631 D1 -0.76544 -0.00007 -0.00730 -0.01680 -0.02411 -0.78954 D2 -2.95501 0.00049 -0.00845 -0.01772 -0.02616 -2.98118 D3 1.22297 0.00034 -0.00894 -0.01989 -0.02882 1.19415 D4 -2.83321 -0.00005 -0.00651 -0.01520 -0.02171 -2.85491 D5 1.26040 0.00052 -0.00765 -0.01611 -0.02376 1.23664 D6 -0.84480 0.00037 -0.00814 -0.01828 -0.02642 -0.87122 D7 0.49830 0.00017 0.01327 0.01669 0.02996 0.52826 D8 -2.68804 0.00011 0.01210 0.01337 0.02547 -2.66257 D9 2.62965 -0.00005 0.01389 0.01722 0.03111 2.66076 D10 -0.55669 -0.00011 0.01272 0.01390 0.02662 -0.53007 D11 -1.60069 -0.00017 0.01459 0.01886 0.03344 -1.56725 D12 1.49615 -0.00022 0.01342 0.01554 0.02895 1.52511 D13 -2.75515 -0.00047 -0.00037 0.00269 0.00232 -2.75283 D14 -0.66235 -0.00011 -0.00078 0.00076 -0.00002 -0.66237 D15 1.33634 0.00005 0.00035 0.00224 0.00259 1.33893 D16 1.42495 -0.00078 -0.00073 0.00245 0.00172 1.42667 D17 -2.76544 -0.00042 -0.00114 0.00052 -0.00062 -2.76605 D18 -0.76674 -0.00026 -0.00001 0.00200 0.00199 -0.76475 D19 -0.59021 -0.00047 -0.00062 0.00305 0.00243 -0.58778 D20 1.50258 -0.00011 -0.00103 0.00112 0.00009 1.50268 D21 -2.78190 0.00005 0.00010 0.00259 0.00269 -2.77921 D22 -3.05319 -0.00077 0.00223 0.01002 0.01225 -3.04094 D23 0.04469 -0.00082 0.00109 0.00681 0.00790 0.05260 D24 2.84405 0.00087 -0.00587 -0.02382 -0.02968 2.81437 D25 0.81219 0.00012 -0.00536 -0.01752 -0.02289 0.78930 D26 -1.26871 0.00025 -0.00483 -0.01868 -0.02350 -1.29221 D27 0.76324 0.00085 -0.00606 -0.02310 -0.02916 0.73408 D28 -1.26862 0.00010 -0.00556 -0.01680 -0.02237 -1.29099 D29 2.93366 0.00023 -0.00502 -0.01796 -0.02298 2.91069 D30 -1.26741 0.00083 -0.00562 -0.02153 -0.02714 -1.29455 D31 2.98391 0.00008 -0.00512 -0.01523 -0.02035 2.96356 D32 0.90301 0.00021 -0.00458 -0.01638 -0.02096 0.88205 D33 -1.54387 0.00062 0.02632 0.10449 0.13078 -1.41309 D34 1.60383 -0.00005 0.02352 0.09850 0.12203 1.72586 D35 0.52568 0.00075 0.02541 0.09733 0.12272 0.64840 D36 -2.60980 0.00007 0.02262 0.09135 0.11397 -2.49583 D37 2.57896 0.00056 0.02574 0.10225 0.12799 2.70695 D38 -0.55652 -0.00011 0.02294 0.09627 0.11924 -0.43728 D39 -2.99379 0.00041 -0.00949 -0.01629 -0.02587 -3.01967 D40 -0.18993 0.00054 0.01473 0.02231 0.03717 -0.15276 D41 0.15385 -0.00025 -0.01223 -0.02219 -0.03455 0.11930 D42 2.95772 -0.00012 0.01199 0.01641 0.02849 2.98621 Item Value Threshold Converged? Maximum Force 0.001290 0.002500 YES RMS Force 0.000510 0.001667 YES Maximum Displacement 0.329569 0.010000 NO RMS Displacement 0.064542 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461837 0.000000 3 C 2.397260 1.525178 0.000000 4 O 2.728379 2.423359 1.211637 0.000000 5 C 2.457621 1.541870 2.590531 3.692068 0.000000 6 C 3.824354 2.599695 3.373798 4.572914 1.542541 7 C 4.880715 3.900216 4.797245 5.993752 2.520828 8 O 5.240552 4.463679 5.601927 6.755826 3.177930 9 N 5.786977 4.789009 5.405408 6.599930 3.347003 10 O 3.574573 2.411807 1.354392 2.246278 2.816149 11 H 1.017681 2.039474 2.467960 2.335256 3.341377 12 H 1.017280 2.042183 3.281049 3.662528 2.741893 13 H 2.158936 1.110713 2.089745 2.875149 2.159547 14 H 2.503249 2.136256 3.464754 4.441790 1.096429 15 H 2.837646 2.164956 2.726029 3.758008 1.094970 16 H 3.963667 2.738609 3.635194 4.754951 2.165957 17 H 4.342428 2.976787 3.239336 4.430035 2.183565 18 H 6.548879 5.662737 6.354228 7.539387 4.166872 19 H 5.800361 4.746626 5.085740 6.245515 3.400084 20 H 4.243031 3.230455 1.873898 2.266230 3.777447 6 7 8 9 10 6 C 0.000000 7 C 1.525407 0.000000 8 O 2.414338 1.223117 0.000000 9 N 2.447275 1.368661 2.269095 0.000000 10 O 3.086726 4.463992 5.470338 4.803445 0.000000 11 H 4.605562 5.783675 6.168951 6.686319 3.800547 12 H 4.002192 4.874716 4.992459 5.924299 4.393888 13 H 2.650695 4.010163 4.441646 5.062694 2.832451 14 H 2.150616 2.597891 2.842875 3.580107 3.884223 15 H 2.189465 2.897171 3.718543 3.297500 2.757597 16 H 1.095394 2.106806 2.569317 3.245475 3.520812 17 H 1.093755 2.185215 3.273194 2.578202 2.529157 18 H 3.369994 2.043731 2.493403 1.011118 5.787781 19 H 2.627143 2.094027 3.179210 1.008980 4.307766 20 H 4.028099 5.384657 6.421020 5.620818 0.977974 11 12 13 14 15 11 H 0.000000 12 H 1.647203 0.000000 13 H 2.502315 2.395478 0.000000 14 H 3.498039 2.398703 2.629978 0.000000 15 H 3.687099 3.319518 3.043537 1.754012 0.000000 16 H 4.642375 3.985541 2.333419 2.566138 3.077312 17 H 5.002605 4.722133 3.064958 3.058230 2.481523 18 H 7.490025 6.604105 5.950250 4.209604 4.071621 19 H 6.639006 6.105866 5.132969 3.875682 3.109585 20 H 4.281998 5.131469 3.600196 4.833310 3.628663 16 17 18 19 20 16 H 0.000000 17 H 1.775467 0.000000 18 H 4.087760 3.585534 0.000000 19 H 3.568082 2.382164 1.730274 0.000000 20 H 4.418735 3.362878 6.598973 5.027720 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.896588 1.804861 -0.477139 2 6 0 1.241777 0.690661 0.206050 3 6 0 2.172846 -0.510623 0.078797 4 8 0 3.379982 -0.432753 0.009352 5 6 0 -0.175607 0.488204 -0.366136 6 6 0 -1.154618 -0.248873 0.570715 7 6 0 -2.596556 0.001741 0.140748 8 8 0 -3.203610 1.021170 0.437846 9 7 0 -3.167261 -0.993349 -0.605795 10 8 0 1.529401 -1.702004 0.109924 11 1 0 2.877058 1.837474 -0.206421 12 1 0 1.462086 2.680697 -0.196108 13 1 0 1.149145 0.838637 1.302957 14 1 0 -0.584649 1.485699 -0.565746 15 1 0 -0.104031 -0.015085 -1.335948 16 1 0 -1.067674 0.165405 1.581013 17 1 0 -0.918812 -1.316036 0.613825 18 1 0 -4.081679 -0.817175 -0.999702 19 1 0 -2.641010 -1.774898 -0.966740 20 1 0 2.231037 -2.383260 0.115396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6709556 0.6181786 0.5300544 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.9241378808 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.743025083 A.U. after 16 cycles Convg = 0.4636D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001389298 RMS 0.000493947 Step number 29 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.76D-01 RLast= 3.31D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -4.94815 0.00016 0.00178 0.00403 0.00724 Eigenvalues --- 0.00848 0.01349 0.03032 0.03615 0.03934 Eigenvalues --- 0.04305 0.04582 0.04594 0.04883 0.05409 Eigenvalues --- 0.05610 0.05776 0.07115 0.08724 0.09095 Eigenvalues --- 0.10864 0.12800 0.14716 0.15890 0.16082 Eigenvalues --- 0.16205 0.17302 0.19731 0.20001 0.22984 Eigenvalues --- 0.23210 0.24919 0.26801 0.27320 0.27622 Eigenvalues --- 0.30069 0.31440 0.33975 0.34242 0.34490 Eigenvalues --- 0.34625 0.35172 0.36950 0.38036 0.41337 Eigenvalues --- 0.43935 0.44111 0.54681 0.61304 0.64856 Eigenvalues --- 0.66213 0.75820 0.93710 1.021461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 4.948149 Eigenvector: 1 R1 0.01680 R2 -0.00180 R3 0.00174 R4 -0.12363 R5 -0.03497 R6 0.03766 R7 -0.01666 R8 -0.04428 R9 0.03700 R10 0.00700 R11 -0.08301 R12 0.03342 R13 -0.00657 R14 0.00466 R15 -0.04362 R16 -0.09085 R17 0.00590 R18 -0.01356 R19 0.07351 A1 -0.00799 A2 -0.05003 A3 0.01411 A4 -0.14343 A5 0.02978 A6 -0.02194 A7 0.14145 A8 -0.01511 A9 0.00843 A10 0.04126 A11 -0.02892 A12 -0.01390 A13 0.05032 A14 0.01237 A15 -0.08615 A16 -0.09122 A17 0.13030 A18 -0.02611 A19 0.05650 A20 0.02297 A21 -0.14146 A22 -0.23150 A23 0.17318 A24 0.11731 A25 0.13110 A26 -0.01048 A27 -0.12025 A28 -0.10765 A29 0.27503 A30 -0.16958 A31 -0.00682 D1 -0.01601 D2 -0.11494 D3 -0.13230 D4 0.00119 D5 -0.09775 D6 -0.11510 D7 -0.00825 D8 -0.04446 D9 0.01512 D10 -0.02109 D11 0.08977 D12 0.05356 D13 0.11584 D14 0.04040 D15 -0.02626 D16 0.18216 D17 0.10672 D18 0.04006 D19 0.11305 D20 0.03761 D21 -0.02905 D22 0.28533 D23 0.25176 D24 -0.25781 D25 -0.02328 D26 -0.09571 D27 -0.24024 D28 -0.00572 D29 -0.07815 D30 -0.22685 D31 0.00767 D32 -0.06476 D33 -0.11622 D34 0.03698 D35 -0.19270 D36 -0.03950 D37 -0.09951 D38 0.05370 D39 -0.13667 D40 -0.17566 D41 0.01625 D42 -0.02273 Cosine: 0.330 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.42749 -0.42749 Cosine: 0.774 > 0.500 Length: 1.668 GDIIS step was calculated using 2 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.06635411 RMS(Int)= 0.00231898 Iteration 2 RMS(Cart)= 0.00347613 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00009781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009781 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76247 -0.00012 0.00050 0.00069 0.00119 2.76366 R2 1.92314 0.00011 0.00005 0.00018 0.00023 1.92337 R3 1.92238 0.00008 0.00011 0.00027 0.00038 1.92276 R4 2.88217 0.00041 -0.00003 0.00001 -0.00002 2.88215 R5 2.91371 -0.00001 -0.00106 -0.00094 -0.00200 2.91171 R6 2.09894 -0.00036 0.00006 -0.00076 -0.00069 2.09825 R7 2.28966 -0.00048 -0.00030 -0.00116 -0.00147 2.28820 R8 2.55943 0.00073 0.00047 0.00181 0.00229 2.56172 R9 2.91498 -0.00035 -0.00036 -0.00138 -0.00174 2.91324 R10 2.07195 -0.00003 -0.00006 -0.00013 -0.00019 2.07176 R11 2.06919 0.00045 0.00024 0.00105 0.00129 2.07048 R12 2.88260 0.00051 0.00018 0.00223 0.00241 2.88501 R13 2.06999 0.00006 0.00026 0.00068 0.00094 2.07094 R14 2.06690 0.00003 -0.00001 -0.00033 -0.00034 2.06656 R15 2.31136 -0.00071 0.00025 -0.00059 -0.00033 2.31102 R16 2.58640 0.00094 -0.00297 -0.00346 -0.00643 2.57996 R17 1.91074 -0.00018 -0.00031 -0.00050 -0.00081 1.90993 R18 1.90670 -0.00023 -0.00064 -0.00119 -0.00183 1.90487 R19 1.84810 -0.00139 0.00012 -0.00116 -0.00104 1.84706 A1 1.90886 0.00011 -0.00038 0.00030 -0.00008 1.90878 A2 1.91323 0.00004 -0.00053 -0.00102 -0.00155 1.91168 A3 1.88644 -0.00006 -0.00040 -0.00072 -0.00112 1.88531 A4 1.86282 0.00068 -0.00033 0.00024 -0.00009 1.86273 A5 1.91603 -0.00012 0.00016 -0.00115 -0.00099 1.91504 A6 1.97943 0.00006 -0.00064 -0.00071 -0.00135 1.97807 A7 2.01174 -0.00078 0.00080 -0.00051 0.00030 2.01204 A8 1.81135 0.00005 -0.00123 -0.00101 -0.00224 1.80911 A9 1.88317 0.00010 0.00113 0.00306 0.00420 1.88736 A10 2.16803 -0.00002 -0.00003 0.00189 0.00185 2.16988 A11 1.98330 -0.00035 0.00056 -0.00125 -0.00069 1.98260 A12 2.13077 0.00038 -0.00060 -0.00077 -0.00138 2.12940 A13 2.00511 -0.00008 -0.00030 0.00237 0.00208 2.00719 A14 1.86612 -0.00001 0.00049 -0.00020 0.00029 1.86641 A15 1.90598 0.00018 0.00147 0.00032 0.00180 1.90778 A16 1.88442 0.00033 -0.00092 -0.00173 -0.00265 1.88177 A17 1.93883 -0.00049 -0.00082 0.00018 -0.00064 1.93819 A18 1.85595 0.00011 0.00011 -0.00130 -0.00119 1.85476 A19 1.92863 0.00009 -0.00422 -0.00533 -0.00956 1.91907 A20 1.90611 -0.00018 -0.00110 -0.00245 -0.00358 1.90254 A21 1.93192 0.00055 0.00124 0.00300 0.00427 1.93618 A22 1.84717 0.00081 0.00015 -0.00018 -0.00009 1.84708 A23 1.95541 -0.00080 0.00371 0.00466 0.00838 1.96380 A24 1.89182 -0.00047 0.00016 0.00006 0.00021 1.89203 A25 2.13841 -0.00088 -0.00214 -0.00429 -0.00643 2.13198 A26 2.01359 0.00037 0.00082 0.00165 0.00246 2.01605 A27 2.13118 0.00051 0.00133 0.00265 0.00397 2.13515 A28 2.05208 0.00062 0.00217 0.00241 0.00405 2.05613 A29 2.14220 -0.00128 0.00296 0.00119 0.00361 2.14582 A30 2.05701 0.00065 0.00197 0.00039 0.00182 2.05883 A31 1.84631 -0.00006 -0.00129 -0.00238 -0.00366 1.84265 D1 -0.78954 -0.00004 -0.01030 -0.00809 -0.01839 -0.80793 D2 -2.98118 0.00054 -0.01119 -0.00690 -0.01809 -2.99926 D3 1.19415 0.00046 -0.01232 -0.00952 -0.02184 1.17231 D4 -2.85491 -0.00005 -0.00928 -0.00679 -0.01606 -2.87098 D5 1.23664 0.00053 -0.01016 -0.00560 -0.01576 1.22088 D6 -0.87122 0.00044 -0.01129 -0.00822 -0.01951 -0.89073 D7 0.52826 0.00003 0.01281 -0.00442 0.00839 0.53665 D8 -2.66257 0.00014 0.01089 -0.00734 0.00355 -2.65902 D9 2.66076 -0.00012 0.01330 -0.00605 0.00725 2.66801 D10 -0.53007 -0.00001 0.01138 -0.00897 0.00241 -0.52766 D11 -1.56725 -0.00037 0.01430 -0.00323 0.01106 -1.55619 D12 1.52511 -0.00026 0.01238 -0.00615 0.00622 1.53133 D13 -2.75283 -0.00059 0.00099 -0.00960 -0.00860 -2.76143 D14 -0.66237 -0.00023 -0.00001 -0.01045 -0.01046 -0.67283 D15 1.33893 -0.00001 0.00111 -0.01191 -0.01081 1.32812 D16 1.42667 -0.00085 0.00074 -0.00868 -0.00795 1.41872 D17 -2.76605 -0.00049 -0.00026 -0.00954 -0.00980 -2.77586 D18 -0.76475 -0.00027 0.00085 -0.01100 -0.01015 -0.77491 D19 -0.58778 -0.00053 0.00104 -0.00920 -0.00817 -0.59595 D20 1.50268 -0.00016 0.00004 -0.01006 -0.01002 1.49265 D21 -2.77921 0.00005 0.00115 -0.01152 -0.01037 -2.78958 D22 -3.04094 -0.00109 0.00524 0.00999 0.01522 -3.02572 D23 0.05260 -0.00099 0.00338 0.00722 0.01061 0.06320 D24 2.81437 0.00108 -0.01269 -0.02465 -0.03733 2.77705 D25 0.78930 0.00015 -0.00979 -0.01997 -0.02977 0.75953 D26 -1.29221 0.00050 -0.01005 -0.02034 -0.03038 -1.32259 D27 0.73408 0.00090 -0.01246 -0.02467 -0.03712 0.69697 D28 -1.29099 -0.00003 -0.00956 -0.01999 -0.02956 -1.32055 D29 2.91069 0.00033 -0.00982 -0.02036 -0.03017 2.88051 D30 -1.29455 0.00084 -0.01160 -0.02219 -0.03378 -1.32834 D31 2.96356 -0.00009 -0.00870 -0.01751 -0.02623 2.93733 D32 0.88205 0.00027 -0.00896 -0.01788 -0.02684 0.85521 D33 -1.41309 0.00057 0.05591 0.08470 0.14059 -1.27250 D34 1.72586 0.00010 0.05217 0.08790 0.14006 1.86592 D35 0.64840 0.00087 0.05246 0.07892 0.13138 0.77978 D36 -2.49583 0.00040 0.04872 0.08211 0.13084 -2.36499 D37 2.70695 0.00037 0.05472 0.08138 0.13610 2.84306 D38 -0.43728 -0.00010 0.05098 0.08458 0.13557 -0.30171 D39 -3.01967 0.00038 -0.01106 -0.01908 -0.03018 -3.04985 D40 -0.15276 0.00045 0.01589 -0.00220 0.01375 -0.13901 D41 0.11930 -0.00009 -0.01477 -0.01591 -0.03074 0.08856 D42 2.98621 -0.00002 0.01218 0.00098 0.01320 2.99941 Item Value Threshold Converged? Maximum Force 0.001389 0.002500 YES RMS Force 0.000494 0.001667 YES Maximum Displacement 0.306586 0.010000 NO RMS Displacement 0.066728 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462465 0.000000 3 C 2.397673 1.525168 0.000000 4 O 2.732245 2.423854 1.210861 0.000000 5 C 2.456397 1.540812 2.589873 3.692523 0.000000 6 C 3.825419 2.599748 3.370031 4.568623 1.541618 7 C 4.862772 3.888304 4.798064 5.992993 2.512722 8 O 5.127584 4.382154 5.544342 6.690308 3.098315 9 N 5.851963 4.840715 5.473496 6.672786 3.410338 10 O 3.575026 2.412241 1.355603 2.245836 2.814882 11 H 1.017803 2.040062 2.475859 2.348959 3.341436 12 H 1.017481 2.041820 3.282842 3.670227 2.732081 13 H 2.158269 1.110347 2.087715 2.869478 2.161518 14 H 2.505408 2.135483 3.465701 4.445383 1.096328 15 H 2.832696 2.165852 2.731014 3.764229 1.095651 16 H 3.960878 2.725178 3.607184 4.725458 2.162876 17 H 4.355384 2.994588 3.254736 4.444380 2.185694 18 H 6.614967 5.713123 6.422790 7.614664 4.228468 19 H 5.943037 4.857486 5.211023 6.381114 3.522048 20 H 4.242849 3.228082 1.872056 2.262278 3.777062 6 7 8 9 10 6 C 0.000000 7 C 1.526681 0.000000 8 O 2.411134 1.222941 0.000000 9 N 2.447458 1.365258 2.268389 0.000000 10 O 3.079133 4.475662 5.445032 4.870402 0.000000 11 H 4.605735 5.765631 6.057535 6.750898 3.809144 12 H 3.999406 4.839116 4.856458 5.961970 4.393500 13 H 2.658389 3.997312 4.379363 5.083662 2.833726 14 H 2.147752 2.569552 2.715507 3.629132 3.883738 15 H 2.188701 2.903976 3.644434 3.408973 2.764433 16 H 1.095893 2.108200 2.600769 3.210707 3.485007 17 H 1.093575 2.192123 3.291308 2.565191 2.537322 18 H 3.372256 2.042751 2.496210 1.010689 5.855444 19 H 2.629714 2.092107 3.179036 1.008013 4.414229 20 H 4.018568 5.399178 6.400524 5.693152 0.977424 11 12 13 14 15 11 H 0.000000 12 H 1.646793 0.000000 13 H 2.493654 2.399581 0.000000 14 H 3.497974 2.387109 2.627998 0.000000 15 H 3.689767 3.302669 3.047584 1.753695 0.000000 16 H 4.630487 3.989881 2.324590 2.572570 3.073713 17 H 5.021346 4.731711 3.098695 3.055412 2.475530 18 H 7.555322 6.640538 5.967905 4.259621 4.182007 19 H 6.782328 6.218506 5.193399 3.988947 3.305617 20 H 4.290074 5.130841 3.593418 4.834091 3.640710 16 17 18 19 20 16 H 0.000000 17 H 1.775861 0.000000 18 H 4.059168 3.573963 0.000000 19 H 3.518975 2.343051 1.730024 0.000000 20 H 4.375397 3.368652 6.674562 5.137379 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.888866 1.812722 -0.440135 2 6 0 1.238308 0.679071 0.215926 3 6 0 2.177555 -0.513144 0.065674 4 8 0 3.384249 -0.429061 0.010869 5 6 0 -0.174237 0.481504 -0.366985 6 6 0 -1.151462 -0.291596 0.540725 7 6 0 -2.591302 0.011113 0.133318 8 8 0 -3.122085 1.087175 0.369840 9 7 0 -3.243401 -0.997914 -0.515189 10 8 0 1.539866 -1.709392 0.063577 11 1 0 2.863853 1.855785 -0.151226 12 1 0 1.436772 2.677592 -0.152252 13 1 0 1.144437 0.801866 1.315462 14 1 0 -0.592584 1.480660 -0.536124 15 1 0 -0.096564 0.010284 -1.353073 16 1 0 -1.048585 0.073723 1.568801 17 1 0 -0.929778 -1.362422 0.530988 18 1 0 -4.169524 -0.807739 -0.872431 19 1 0 -2.782903 -1.840976 -0.820604 20 1 0 2.247213 -2.383895 0.071492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6778658 0.6209351 0.5279951 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.0978357731 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.743129708 A.U. after 13 cycles Convg = 0.4707D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002675391 RMS 0.000607208 Step number 30 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 3.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -5.29642 0.00010 0.00165 0.00411 0.00644 Eigenvalues --- 0.00751 0.01379 0.02931 0.03594 0.03963 Eigenvalues --- 0.04325 0.04578 0.04597 0.04914 0.05348 Eigenvalues --- 0.05637 0.05821 0.07160 0.08724 0.08963 Eigenvalues --- 0.11196 0.12730 0.14649 0.15908 0.16082 Eigenvalues --- 0.16171 0.17339 0.19743 0.19996 0.22517 Eigenvalues --- 0.23701 0.24968 0.26892 0.27306 0.29615 Eigenvalues --- 0.30244 0.31873 0.34095 0.34261 0.34498 Eigenvalues --- 0.34680 0.35601 0.36525 0.39228 0.41813 Eigenvalues --- 0.43942 0.44111 0.55997 0.61300 0.64545 Eigenvalues --- 0.71824 0.73090 0.94120 1.164591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 5.296422 Eigenvector: 1 R1 0.01609 R2 -0.00049 R3 0.00293 R4 -0.12471 R5 -0.03705 R6 0.03491 R7 -0.02312 R8 -0.03707 R9 0.03443 R10 0.00682 R11 -0.08177 R12 0.04273 R13 -0.00610 R14 0.00534 R15 -0.05477 R16 -0.08204 R17 0.00393 R18 -0.01718 R19 0.05932 A1 -0.00683 A2 -0.05252 A3 0.01397 A4 -0.14235 A5 0.02999 A6 -0.02256 A7 0.13881 A8 -0.01564 A9 0.01021 A10 0.04309 A11 -0.03566 A12 -0.00916 A13 0.05229 A14 0.01307 A15 -0.08923 A16 -0.09191 A17 0.13090 A18 -0.02581 A19 0.06237 A20 0.02074 A21 -0.14264 A22 -0.23459 A23 0.17131 A24 0.11788 A25 0.12652 A26 -0.00556 A27 -0.12051 A28 -0.10513 A29 0.27276 A30 -0.17052 A31 -0.00776 D1 -0.01729 D2 -0.11388 D3 -0.13325 D4 0.00073 D5 -0.09587 D6 -0.11524 D7 -0.00859 D8 -0.04518 D9 0.01407 D10 -0.02252 D11 0.08920 D12 0.05261 D13 0.11412 D14 0.03947 D15 -0.02810 D16 0.18086 D17 0.10621 D18 0.03864 D19 0.11198 D20 0.03733 D21 -0.03024 D22 0.28612 D23 0.25234 D24 -0.25762 D25 -0.02247 D26 -0.09386 D27 -0.24149 D28 -0.00635 D29 -0.07773 D30 -0.22809 D31 0.00705 D32 -0.06433 D33 -0.11666 D34 0.03881 D35 -0.19126 D36 -0.03579 D37 -0.10126 D38 0.05421 D39 -0.14025 D40 -0.17994 D41 0.01603 D42 -0.02366 Cosine: 0.076 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.17975 -0.17975 Cosine: 0.976 > 0.970 Length: 1.146 GDIIS step was calculated using 2 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.05589207 RMS(Int)= 0.00146674 Iteration 2 RMS(Cart)= 0.00229942 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00001064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001064 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76366 -0.00029 0.00021 0.00023 0.00045 2.76411 R2 1.92337 0.00004 0.00004 0.00017 0.00021 1.92358 R3 1.92276 -0.00001 0.00007 0.00031 0.00038 1.92314 R4 2.88215 0.00042 -0.00000 0.00001 0.00001 2.88216 R5 2.91171 0.00014 -0.00036 -0.00107 -0.00143 2.91028 R6 2.09825 -0.00011 -0.00012 -0.00061 -0.00074 2.09751 R7 2.28820 0.00066 -0.00026 -0.00119 -0.00145 2.28675 R8 2.56172 0.00041 0.00041 0.00244 0.00285 2.56457 R9 2.91324 0.00008 -0.00031 -0.00145 -0.00176 2.91148 R10 2.07176 -0.00017 -0.00003 -0.00030 -0.00034 2.07142 R11 2.07048 0.00000 0.00023 0.00077 0.00100 2.07148 R12 2.88501 0.00052 0.00043 0.00288 0.00331 2.88832 R13 2.07094 0.00012 0.00017 0.00094 0.00111 2.07205 R14 2.06656 -0.00008 -0.00006 -0.00067 -0.00073 2.06583 R15 2.31102 0.00018 -0.00006 -0.00087 -0.00093 2.31009 R16 2.57996 0.00268 -0.00116 -0.00117 -0.00233 2.57764 R17 1.90993 0.00023 -0.00015 -0.00028 -0.00043 1.90950 R18 1.90487 0.00039 -0.00033 -0.00076 -0.00109 1.90378 R19 1.84706 -0.00085 -0.00019 -0.00167 -0.00186 1.84520 A1 1.90878 0.00016 -0.00001 0.00056 0.00054 1.90932 A2 1.91168 0.00004 -0.00028 -0.00146 -0.00174 1.90994 A3 1.88531 -0.00003 -0.00020 -0.00066 -0.00087 1.88445 A4 1.86273 0.00050 -0.00002 0.00024 0.00022 1.86295 A5 1.91504 0.00001 -0.00018 -0.00125 -0.00143 1.91361 A6 1.97807 0.00017 -0.00024 -0.00046 -0.00070 1.97738 A7 2.01204 -0.00063 0.00005 -0.00040 -0.00034 2.01170 A8 1.80911 0.00016 -0.00040 -0.00067 -0.00107 1.80804 A9 1.88736 -0.00021 0.00075 0.00252 0.00327 1.89063 A10 2.16988 -0.00032 0.00033 0.00205 0.00238 2.17227 A11 1.98260 -0.00024 -0.00012 -0.00195 -0.00207 1.98053 A12 2.12940 0.00057 -0.00025 -0.00022 -0.00047 2.12892 A13 2.00719 0.00013 0.00037 0.00256 0.00293 2.01012 A14 1.86641 0.00008 0.00005 0.00070 0.00076 1.86717 A15 1.90778 -0.00010 0.00032 -0.00079 -0.00047 1.90730 A16 1.88177 0.00013 -0.00048 -0.00238 -0.00286 1.87892 A17 1.93819 -0.00048 -0.00012 -0.00010 -0.00022 1.93797 A18 1.85476 0.00029 -0.00021 -0.00018 -0.00040 1.85436 A19 1.91907 0.00160 -0.00172 -0.00145 -0.00318 1.91590 A20 1.90254 -0.00032 -0.00064 -0.00225 -0.00290 1.89963 A21 1.93618 0.00014 0.00077 0.00284 0.00361 1.93980 A22 1.84708 0.00038 -0.00002 -0.00111 -0.00115 1.84593 A23 1.96380 -0.00140 0.00151 0.00259 0.00410 1.96790 A24 1.89203 -0.00041 0.00004 -0.00098 -0.00094 1.89109 A25 2.13198 -0.00034 -0.00116 -0.00333 -0.00450 2.12748 A26 2.01605 0.00058 0.00044 0.00153 0.00196 2.01801 A27 2.13515 -0.00024 0.00071 0.00183 0.00253 2.13769 A28 2.05613 0.00057 0.00073 0.00096 0.00164 2.05777 A29 2.14582 -0.00136 0.00065 -0.00159 -0.00099 2.14482 A30 2.05883 0.00078 0.00033 -0.00131 -0.00103 2.05780 A31 1.84265 0.00046 -0.00066 -0.00159 -0.00224 1.84041 D1 -0.80793 0.00005 -0.00331 -0.01210 -0.01541 -0.82334 D2 -2.99926 0.00049 -0.00325 -0.01098 -0.01423 -3.01350 D3 1.17231 0.00064 -0.00393 -0.01300 -0.01693 1.15538 D4 -2.87098 -0.00003 -0.00289 -0.01076 -0.01365 -2.88463 D5 1.22088 0.00041 -0.00283 -0.00965 -0.01248 1.20840 D6 -0.89073 0.00056 -0.00351 -0.01166 -0.01517 -0.90591 D7 0.53665 -0.00009 0.00151 -0.00448 -0.00297 0.53368 D8 -2.65902 0.00021 0.00064 -0.00688 -0.00624 -2.66526 D9 2.66801 -0.00011 0.00130 -0.00617 -0.00487 2.66314 D10 -0.52766 0.00019 0.00043 -0.00857 -0.00813 -0.53580 D11 -1.55619 -0.00059 0.00199 -0.00375 -0.00176 -1.55794 D12 1.53133 -0.00029 0.00112 -0.00614 -0.00502 1.52631 D13 -2.76143 -0.00061 -0.00155 -0.01043 -0.01198 -2.77341 D14 -0.67283 -0.00031 -0.00188 -0.01136 -0.01324 -0.68607 D15 1.32812 0.00002 -0.00194 -0.01160 -0.01354 1.31458 D16 1.41872 -0.00083 -0.00143 -0.00951 -0.01094 1.40778 D17 -2.77586 -0.00054 -0.00176 -0.01044 -0.01220 -2.78806 D18 -0.77491 -0.00021 -0.00182 -0.01068 -0.01250 -0.78741 D19 -0.59595 -0.00053 -0.00147 -0.01015 -0.01162 -0.60757 D20 1.49265 -0.00023 -0.00180 -0.01108 -0.01288 1.47977 D21 -2.78958 0.00010 -0.00186 -0.01132 -0.01318 -2.80276 D22 -3.02572 -0.00150 0.00274 0.00923 0.01197 -3.01376 D23 0.06320 -0.00124 0.00191 0.00698 0.00889 0.07210 D24 2.77705 0.00130 -0.00671 -0.02220 -0.02891 2.74814 D25 0.75953 0.00013 -0.00535 -0.01879 -0.02415 0.73538 D26 -1.32259 0.00075 -0.00546 -0.01789 -0.02335 -1.34594 D27 0.69697 0.00102 -0.00667 -0.02301 -0.02967 0.66729 D28 -1.32055 -0.00014 -0.00531 -0.01959 -0.02491 -1.34546 D29 2.88051 0.00048 -0.00542 -0.01869 -0.02411 2.85640 D30 -1.32834 0.00087 -0.00607 -0.02134 -0.02741 -1.35574 D31 2.93733 -0.00030 -0.00471 -0.01792 -0.02265 2.91469 D32 0.85521 0.00033 -0.00482 -0.01703 -0.02185 0.83336 D33 -1.27250 0.00048 0.02527 0.09393 0.11921 -1.15329 D34 1.86592 0.00020 0.02517 0.10325 0.12841 1.99433 D35 0.77978 0.00113 0.02361 0.08992 0.11355 0.89333 D36 -2.36499 0.00085 0.02352 0.09924 0.12275 -2.24224 D37 2.84306 0.00010 0.02446 0.08945 0.11393 2.95699 D38 -0.30171 -0.00017 0.02437 0.09877 0.12313 -0.17858 D39 -3.04985 0.00041 -0.00543 -0.01298 -0.01843 -3.06828 D40 -0.13901 0.00046 0.00247 -0.02299 -0.02053 -0.15953 D41 0.08856 0.00013 -0.00552 -0.00366 -0.00918 0.07938 D42 2.99941 0.00019 0.00237 -0.01367 -0.01128 2.98813 Item Value Threshold Converged? Maximum Force 0.002675 0.002500 NO RMS Force 0.000607 0.001667 YES Maximum Displacement 0.238852 0.010000 NO RMS Displacement 0.056033 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462702 0.000000 3 C 2.398060 1.525173 0.000000 4 O 2.733908 2.424702 1.210095 0.000000 5 C 2.454724 1.540053 2.588955 3.690922 0.000000 6 C 3.827072 2.600747 3.365052 4.564145 1.540688 7 C 4.853710 3.882489 4.798877 5.992575 2.510591 8 O 5.045488 4.322091 5.498010 6.638882 3.037247 9 N 5.911779 4.887720 5.531853 6.733344 3.470935 10 O 3.577155 2.411845 1.357113 2.246227 2.814724 11 H 1.017915 2.040727 2.483185 2.360769 3.341134 12 H 1.017680 2.040981 3.284144 3.676232 2.723110 13 H 2.157688 1.109956 2.086599 2.869931 2.163025 14 H 2.508623 2.135268 3.467018 4.447645 1.096150 15 H 2.824112 2.165232 2.734237 3.763211 1.096182 16 H 3.961891 2.715871 3.581914 4.702795 2.160350 17 H 4.365024 3.009444 3.264707 4.453890 2.187180 18 H 6.673804 5.757421 6.480515 7.675821 4.285390 19 H 6.051948 4.943356 5.309873 6.485076 3.619450 20 H 4.244306 3.225546 1.871125 2.260780 3.776427 6 7 8 9 10 6 C 0.000000 7 C 1.528433 0.000000 8 O 2.409341 1.222446 0.000000 9 N 2.449460 1.364027 2.268440 0.000000 10 O 3.066029 4.480629 5.417417 4.926468 0.000000 11 H 4.607274 5.756027 5.976785 6.808612 3.817980 12 H 3.998975 4.817156 4.759300 5.999413 4.393375 13 H 2.667510 3.990319 4.336438 5.101325 2.829726 14 H 2.144669 2.551962 2.618915 3.677635 3.884544 15 H 2.188120 2.914804 3.584297 3.516056 2.777241 16 H 1.096482 2.109262 2.632415 3.174738 3.443311 17 H 1.093191 2.196267 3.300852 2.558479 2.536404 18 H 3.375001 2.042438 2.498329 1.010462 5.912155 19 H 2.632162 2.089950 3.177364 1.007436 4.503095 20 H 4.003631 5.404669 6.375109 5.750494 0.976438 11 12 13 14 15 11 H 0.000000 12 H 1.646527 0.000000 13 H 2.487448 2.402427 0.000000 14 H 3.499058 2.378181 2.624674 0.000000 15 H 3.687817 3.284038 3.050288 1.753715 0.000000 16 H 4.624844 3.998730 2.321283 2.577605 3.070660 17 H 5.036558 4.739455 3.129365 3.052174 2.470905 18 H 7.611748 6.674968 5.981415 4.306494 4.285709 19 H 6.890970 6.302143 5.237519 4.075279 3.467839 20 H 4.298946 5.130720 3.584610 4.835063 3.654714 16 17 18 19 20 16 H 0.000000 17 H 1.775425 0.000000 18 H 4.028917 3.567940 0.000000 19 H 3.470386 2.321686 1.728797 0.000000 20 H 4.328278 3.365461 6.734725 5.226548 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.890075 1.818804 -0.399070 2 6 0 1.238568 0.669185 0.228155 3 6 0 2.180443 -0.517871 0.055165 4 8 0 3.386517 -0.433308 0.004536 5 6 0 -0.169342 0.483331 -0.367673 6 6 0 -1.148805 -0.324641 0.504996 7 6 0 -2.587751 0.019823 0.121738 8 8 0 -3.057842 1.132330 0.310733 9 7 0 -3.308912 -0.995152 -0.435328 10 8 0 1.542268 -1.715328 0.031022 11 1 0 2.859953 1.865891 -0.093670 12 1 0 1.425665 2.674463 -0.102683 13 1 0 1.141330 0.766700 1.329535 14 1 0 -0.593973 1.484642 -0.504094 15 1 0 -0.083624 0.047414 -1.369793 16 1 0 -1.035148 -0.009872 1.549158 17 1 0 -0.939864 -1.395930 0.443762 18 1 0 -4.242767 -0.788269 -0.761135 19 1 0 -2.896317 -1.871515 -0.712239 20 1 0 2.250391 -2.387603 0.037331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6864128 0.6224562 0.5259673 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.1821312294 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.743257785 A.U. after 12 cycles Convg = 0.7849D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003193781 RMS 0.000735901 Step number 31 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 3.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -5.62972 0.00003 0.00119 0.00388 0.00425 Eigenvalues --- 0.00764 0.01452 0.02855 0.03603 0.03927 Eigenvalues --- 0.04351 0.04565 0.04611 0.04927 0.05270 Eigenvalues --- 0.05648 0.05831 0.07175 0.08670 0.08884 Eigenvalues --- 0.11441 0.12719 0.14705 0.16062 0.16100 Eigenvalues --- 0.16174 0.17448 0.19733 0.19966 0.21247 Eigenvalues --- 0.23986 0.25182 0.26878 0.27359 0.29463 Eigenvalues --- 0.30523 0.33414 0.34226 0.34337 0.34574 Eigenvalues --- 0.34724 0.35975 0.36953 0.40750 0.43426 Eigenvalues --- 0.44109 0.44777 0.56193 0.61266 0.61803 Eigenvalues --- 0.66298 0.78575 0.94888 1.398111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 5.629718 Eigenvector: 1 R1 0.01340 R2 0.00003 R3 0.00315 R4 -0.12574 R5 -0.03737 R6 0.03498 R7 -0.01830 R8 -0.03370 R9 0.03670 R10 0.00524 R11 -0.08544 R12 0.05153 R13 -0.00501 R14 0.00464 R15 -0.05688 R16 -0.05570 R17 0.00627 R18 -0.01418 R19 0.05136 A1 -0.00519 A2 -0.05484 A3 0.01424 A4 -0.14329 A5 0.03152 A6 -0.02177 A7 0.13809 A8 -0.01479 A9 0.00836 A10 0.04182 A11 -0.04090 A12 -0.00269 A13 0.05654 A14 0.01479 A15 -0.09514 A16 -0.09490 A17 0.13163 A18 -0.02358 A19 0.08444 A20 0.01761 A21 -0.14841 A22 -0.24196 A23 0.16304 A24 0.11895 A25 0.12802 A26 0.00066 A27 -0.12955 A28 -0.10340 A29 0.26988 A30 -0.16979 A31 -0.00297 D1 -0.01739 D2 -0.11358 D3 -0.13221 D4 0.00062 D5 -0.09557 D6 -0.11420 D7 -0.01023 D8 -0.04516 D9 0.01323 D10 -0.02170 D11 0.08638 D12 0.05145 D13 0.11234 D14 0.03769 D15 -0.02935 D16 0.17988 D17 0.10523 D18 0.03819 D19 0.11103 D20 0.03638 D21 -0.03065 D22 0.28262 D23 0.25037 D24 -0.25501 D25 -0.02184 D26 -0.08942 D27 -0.24128 D28 -0.00812 D29 -0.07569 D30 -0.22890 D31 0.00426 D32 -0.06331 D33 -0.11819 D34 0.04228 D35 -0.18808 D36 -0.02761 D37 -0.10659 D38 0.05388 D39 -0.14215 D40 -0.18382 D41 0.01837 D42 -0.02330 Cosine: 0.941 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.18745 -1.18745 Cosine: 0.941 > 0.500 Length: 1.458 GDIIS step was calculated using 2 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.09345462 RMS(Int)= 0.02110442 Iteration 2 RMS(Cart)= 0.04208226 RMS(Int)= 0.00100494 Iteration 3 RMS(Cart)= 0.00152634 RMS(Int)= 0.00035156 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00035156 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035156 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76411 -0.00029 0.00053 -0.00068 -0.00015 2.76396 R2 1.92358 -0.00005 0.00025 0.00026 0.00051 1.92409 R3 1.92314 -0.00010 0.00045 0.00051 0.00096 1.92410 R4 2.88216 0.00046 0.00001 -0.00010 -0.00009 2.88207 R5 2.91028 0.00026 -0.00170 -0.00064 -0.00234 2.90794 R6 2.09751 0.00016 -0.00088 -0.00167 -0.00255 2.09496 R7 2.28675 0.00159 -0.00172 -0.00258 -0.00430 2.28245 R8 2.56457 -0.00018 0.00339 0.00595 0.00934 2.57391 R9 2.91148 0.00028 -0.00209 -0.00497 -0.00706 2.90442 R10 2.07142 -0.00023 -0.00040 -0.00070 -0.00110 2.07032 R11 2.07148 -0.00030 0.00119 0.00180 0.00299 2.07447 R12 2.88832 0.00024 0.00393 0.00782 0.01176 2.90008 R13 2.07205 0.00014 0.00132 0.00202 0.00334 2.07539 R14 2.06583 -0.00002 -0.00086 -0.00090 -0.00177 2.06406 R15 2.31009 0.00117 -0.00111 -0.00296 -0.00407 2.30602 R16 2.57764 0.00319 -0.00276 0.00433 0.00157 2.57920 R17 1.90950 0.00050 -0.00051 -0.00010 -0.00060 1.90889 R18 1.90378 0.00087 -0.00130 -0.00030 -0.00160 1.90218 R19 1.84520 0.00006 -0.00221 -0.00496 -0.00717 1.83803 A1 1.90932 0.00017 0.00064 0.00314 0.00379 1.91311 A2 1.90994 0.00015 -0.00207 -0.00203 -0.00410 1.90584 A3 1.88445 -0.00003 -0.00103 -0.00061 -0.00164 1.88281 A4 1.86295 0.00033 0.00026 0.00288 0.00311 1.86606 A5 1.91361 0.00007 -0.00170 -0.00448 -0.00618 1.90744 A6 1.97738 0.00027 -0.00083 0.00085 0.00002 1.97740 A7 2.01170 -0.00040 -0.00041 -0.00375 -0.00416 2.00754 A8 1.80804 0.00021 -0.00127 0.00132 0.00005 1.80809 A9 1.89063 -0.00047 0.00388 0.00346 0.00735 1.89798 A10 2.17227 -0.00061 0.00283 0.00614 0.00896 2.18123 A11 1.98053 0.00015 -0.00246 -0.00698 -0.00945 1.97108 A12 2.12892 0.00048 -0.00056 0.00068 0.00011 2.12904 A13 2.01012 0.00012 0.00348 0.00660 0.01007 2.02019 A14 1.86717 0.00011 0.00090 -0.00050 0.00042 1.86760 A15 1.90730 -0.00015 -0.00056 -0.00514 -0.00573 1.90157 A16 1.87892 0.00005 -0.00339 -0.00413 -0.00752 1.87140 A17 1.93797 -0.00044 -0.00026 0.00352 0.00326 1.94122 A18 1.85436 0.00036 -0.00047 -0.00104 -0.00152 1.85284 A19 1.91590 0.00248 -0.00377 0.01157 0.00775 1.92365 A20 1.89963 -0.00032 -0.00344 -0.00119 -0.00461 1.89503 A21 1.93980 -0.00009 0.00429 0.00567 0.00993 1.94972 A22 1.84593 0.00009 -0.00137 -0.00546 -0.00683 1.83910 A23 1.96790 -0.00177 0.00487 -0.00561 -0.00084 1.96706 A24 1.89109 -0.00041 -0.00112 -0.00578 -0.00689 1.88420 A25 2.12748 0.00039 -0.00535 -0.00068 -0.00646 2.12102 A26 2.01801 0.00038 0.00233 -0.00055 0.00134 2.01935 A27 2.13769 -0.00077 0.00301 0.00101 0.00357 2.14126 A28 2.05777 0.00039 0.00194 -0.00287 -0.00276 2.05501 A29 2.14482 -0.00132 -0.00118 -0.01195 -0.01494 2.12988 A30 2.05780 0.00092 -0.00123 -0.00724 -0.01040 2.04740 A31 1.84041 0.00081 -0.00266 -0.00064 -0.00330 1.83711 D1 -0.82334 0.00019 -0.01830 0.00057 -0.01773 -0.84107 D2 -3.01350 0.00042 -0.01690 0.00610 -0.01080 -3.02430 D3 1.15538 0.00079 -0.02010 0.00431 -0.01579 1.13959 D4 -2.88463 0.00004 -0.01621 0.00065 -0.01556 -2.90019 D5 1.20840 0.00027 -0.01482 0.00619 -0.00863 1.19977 D6 -0.90591 0.00063 -0.01802 0.00440 -0.01362 -0.91952 D7 0.53368 -0.00016 -0.00353 -0.05678 -0.06030 0.47338 D8 -2.66526 0.00025 -0.00741 -0.05989 -0.06730 -2.73256 D9 2.66314 -0.00008 -0.00578 -0.06281 -0.06859 2.59455 D10 -0.53580 0.00033 -0.00966 -0.06592 -0.07559 -0.61139 D11 -1.55794 -0.00072 -0.00209 -0.05968 -0.06176 -1.61970 D12 1.52631 -0.00031 -0.00596 -0.06279 -0.06876 1.45755 D13 -2.77341 -0.00055 -0.01422 -0.03045 -0.04467 -2.81808 D14 -0.68607 -0.00034 -0.01572 -0.03196 -0.04766 -0.73373 D15 1.31458 0.00006 -0.01608 -0.03599 -0.05205 1.26253 D16 1.40778 -0.00076 -0.01299 -0.02822 -0.04123 1.36655 D17 -2.78806 -0.00055 -0.01449 -0.02973 -0.04423 -2.83229 D18 -0.78741 -0.00015 -0.01485 -0.03376 -0.04861 -0.83602 D19 -0.60757 -0.00048 -0.01379 -0.03001 -0.04381 -0.65138 D20 1.47977 -0.00027 -0.01529 -0.03152 -0.04681 1.43297 D21 -2.80276 0.00014 -0.01565 -0.03555 -0.05119 -2.85395 D22 -3.01376 -0.00180 0.01421 0.00972 0.02391 -2.98985 D23 0.07210 -0.00144 0.01056 0.00691 0.01749 0.08959 D24 2.74814 0.00136 -0.03433 -0.03290 -0.06727 2.68086 D25 0.73538 0.00006 -0.02867 -0.03205 -0.06075 0.67463 D26 -1.34594 0.00083 -0.02773 -0.02762 -0.05533 -1.40128 D27 0.66729 0.00111 -0.03524 -0.03344 -0.06870 0.59859 D28 -1.34546 -0.00018 -0.02958 -0.03259 -0.06217 -1.40763 D29 2.85640 0.00058 -0.02863 -0.02816 -0.05675 2.79964 D30 -1.35574 0.00089 -0.03255 -0.03169 -0.06425 -1.41999 D31 2.91469 -0.00041 -0.02689 -0.03084 -0.05773 2.85696 D32 0.83336 0.00036 -0.02594 -0.02641 -0.05231 0.78106 D33 -1.15329 0.00042 0.14155 0.11737 0.25900 -0.89429 D34 1.99433 0.00024 0.15248 0.15918 0.31158 2.30591 D35 0.89333 0.00134 0.13483 0.11879 0.25369 1.14702 D36 -2.24224 0.00117 0.14576 0.16060 0.30627 -1.93597 D37 2.95699 -0.00007 0.13528 0.10528 0.24066 -3.08554 D38 -0.17858 -0.00024 0.14621 0.14710 0.29324 0.11466 D39 -3.06828 0.00046 -0.02188 -0.00857 -0.03084 -3.09911 D40 -0.15953 0.00054 -0.02437 -0.12037 -0.14458 -0.30411 D41 0.07938 0.00028 -0.01090 0.03352 0.02245 0.10184 D42 2.98813 0.00036 -0.01339 -0.07828 -0.09129 2.89684 Item Value Threshold Converged? Maximum Force 0.003194 0.002500 NO RMS Force 0.000736 0.001667 YES Maximum Displacement 0.447906 0.010000 NO RMS Displacement 0.126036 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462622 0.000000 3 C 2.400733 1.525128 0.000000 4 O 2.730998 2.428312 1.207821 0.000000 5 C 2.448288 1.538816 2.584452 3.675404 0.000000 6 C 3.831497 2.604818 3.343936 4.546333 1.536952 7 C 4.849471 3.880116 4.798721 5.988394 2.519444 8 O 4.913542 4.222050 5.409657 6.542168 2.931623 9 N 6.038678 4.984647 5.647820 6.847780 3.610407 10 O 3.593109 2.408351 1.362053 2.248741 2.824886 11 H 1.018186 2.043459 2.497476 2.382001 3.338410 12 H 1.018189 2.038461 3.286562 3.684439 2.708832 13 H 2.156579 1.108606 2.085649 2.895814 2.166441 14 H 2.518287 2.134088 3.469502 4.444699 1.095568 15 H 2.787687 2.161089 2.741872 3.732723 1.097764 16 H 3.974205 2.698315 3.509169 4.653259 2.154964 17 H 4.384860 3.047254 3.279829 4.466112 2.190266 18 H 6.797290 5.846993 6.595263 7.790242 4.415424 19 H 6.247720 5.101809 5.494781 6.669927 3.807651 20 H 4.255689 3.217677 1.870437 2.261151 3.780123 6 7 8 9 10 6 C 0.000000 7 C 1.534655 0.000000 8 O 2.408878 1.220295 0.000000 9 N 2.456556 1.364856 2.269533 0.000000 10 O 3.012185 4.478920 5.349373 5.039013 0.000000 11 H 4.615433 5.751773 5.851087 6.926718 3.838586 12 H 4.009406 4.797909 4.613755 6.086993 4.397876 13 H 2.697207 3.982495 4.268716 5.124031 2.791992 14 H 2.135332 2.529656 2.451871 3.785470 3.895097 15 H 2.188355 2.958548 3.475232 3.780113 2.854794 16 H 1.098250 2.110672 2.714424 3.067451 3.287924 17 H 1.092255 2.200488 3.304633 2.560968 2.517269 18 H 3.381552 2.041279 2.499520 1.010143 6.029353 19 H 2.638974 2.081696 3.166336 1.006591 4.683148 20 H 3.947609 5.400755 6.307933 5.860541 0.972646 11 12 13 14 15 11 H 0.000000 12 H 1.646178 0.000000 13 H 2.484073 2.402794 0.000000 14 H 3.505171 2.370032 2.608819 0.000000 15 H 3.662862 3.234279 3.056178 1.753513 0.000000 16 H 4.629757 4.040451 2.326731 2.591211 3.064881 17 H 5.071694 4.763944 3.214373 3.042641 2.463772 18 H 7.725451 6.754571 5.991677 4.408794 4.541683 19 H 7.083843 6.452964 5.311943 4.227651 3.804717 20 H 4.317377 5.132591 3.545790 4.841957 3.720076 16 17 18 19 20 16 H 0.000000 17 H 1.771676 0.000000 18 H 3.936940 3.567602 0.000000 19 H 3.344070 2.309938 1.722370 0.000000 20 H 4.168663 3.342304 6.853678 5.403976 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.908409 1.832265 -0.280153 2 6 0 1.244664 0.648591 0.265394 3 6 0 2.182464 -0.531861 0.034996 4 8 0 3.384556 -0.454175 -0.053152 5 6 0 -0.148377 0.507448 -0.372941 6 6 0 -1.140524 -0.391833 0.381487 7 6 0 -2.582265 0.036764 0.076770 8 8 0 -2.940938 1.197376 0.192756 9 7 0 -3.440680 -0.969951 -0.258614 10 8 0 1.533368 -1.729112 0.013734 11 1 0 2.869786 1.869107 0.053161 12 1 0 1.430113 2.667383 0.052294 13 1 0 1.130055 0.679103 1.367638 14 1 0 -0.585798 1.511117 -0.412682 15 1 0 -0.031744 0.183503 -1.415314 16 1 0 -1.010129 -0.229083 1.459756 17 1 0 -0.963056 -1.449949 0.176749 18 1 0 -4.388257 -0.718413 -0.501954 19 1 0 -3.113070 -1.875067 -0.552997 20 1 0 2.236331 -2.401261 0.003770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7073430 0.6240194 0.5215906 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.2739358054 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.743481216 A.U. after 13 cycles Convg = 0.9357D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004351213 RMS 0.001216964 Step number 32 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.48D-01 RLast= 7.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -5.67492 0.00009 0.00105 0.00343 0.00421 Eigenvalues --- 0.00781 0.01547 0.02851 0.03555 0.03941 Eigenvalues --- 0.04356 0.04538 0.04647 0.04920 0.05238 Eigenvalues --- 0.05640 0.05820 0.07162 0.08709 0.08950 Eigenvalues --- 0.11411 0.12891 0.14752 0.16078 0.16104 Eigenvalues --- 0.16259 0.17520 0.19659 0.19905 0.20842 Eigenvalues --- 0.23967 0.25319 0.26811 0.27412 0.29143 Eigenvalues --- 0.30489 0.33486 0.34260 0.34361 0.34576 Eigenvalues --- 0.34728 0.35740 0.37151 0.40966 0.43336 Eigenvalues --- 0.44109 0.44971 0.54263 0.60941 0.61378 Eigenvalues --- 0.65918 0.79671 0.95065 1.380581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 5.674922 Eigenvector: 1 R1 0.01284 R2 -0.00001 R3 0.00303 R4 -0.12578 R5 -0.03717 R6 0.03541 R7 -0.01586 R8 -0.03400 R9 0.03747 R10 0.00475 R11 -0.08666 R12 0.05280 R13 -0.00474 R14 0.00460 R15 -0.05579 R16 -0.04941 R17 0.00709 R18 -0.01284 R19 0.05108 A1 -0.00481 A2 -0.05507 A3 0.01431 A4 -0.14361 A5 0.03208 A6 -0.02130 A7 0.13845 A8 -0.01475 A9 0.00706 A10 0.04088 A11 -0.04134 A12 -0.00149 A13 0.05690 A14 0.01552 A15 -0.09687 A16 -0.09526 A17 0.13180 A18 -0.02283 A19 0.09100 A20 0.01695 A21 -0.15094 A22 -0.24361 A23 0.15967 A24 0.11905 A25 0.12742 A26 -0.00077 A27 -0.13521 A28 -0.10325 A29 0.26913 A30 -0.16845 A31 -0.00131 D1 -0.01655 D2 -0.11404 D3 -0.13178 D4 0.00133 D5 -0.09616 D6 -0.11391 D7 -0.01107 D8 -0.04549 D9 0.01352 D10 -0.02090 D11 0.08565 D12 0.05123 D13 0.11149 D14 0.03693 D15 -0.02929 D16 0.17979 D17 0.10523 D18 0.03902 D19 0.11041 D20 0.03586 D21 -0.03036 D22 0.28098 D23 0.24958 D24 -0.25474 D25 -0.02235 D26 -0.08896 D27 -0.24089 D28 -0.00850 D29 -0.07511 D30 -0.22825 D31 0.00414 D32 -0.06247 D33 -0.11899 D34 0.04566 D35 -0.18867 D36 -0.02401 D37 -0.11064 D38 0.05401 D39 -0.13867 D40 -0.18354 D41 0.01829 D42 -0.02657 Cosine: 0.734 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.80619 0.19381 Cosine: 0.734 > 0.500 Length: 1.329 GDIIS step was calculated using 2 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.01667975 RMS(Int)= 0.00021286 Iteration 2 RMS(Cart)= 0.00030143 RMS(Int)= 0.00003533 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003533 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76396 -0.00022 0.00003 -0.00113 -0.00110 2.76286 R2 1.92409 -0.00032 -0.00010 -0.00020 -0.00029 1.92380 R3 1.92410 -0.00044 -0.00019 -0.00019 -0.00038 1.92372 R4 2.88207 0.00059 0.00002 0.00016 0.00018 2.88225 R5 2.90794 0.00067 0.00045 0.00139 0.00184 2.90979 R6 2.09496 0.00097 0.00049 0.00029 0.00078 2.09574 R7 2.28245 0.00405 0.00083 0.00072 0.00155 2.28400 R8 2.57391 -0.00242 -0.00181 -0.00077 -0.00258 2.57133 R9 2.90442 0.00081 0.00137 -0.00041 0.00095 2.90537 R10 2.07032 -0.00004 0.00021 0.00015 0.00037 2.07069 R11 2.07447 -0.00117 -0.00058 -0.00106 -0.00164 2.07283 R12 2.90008 -0.00145 -0.00228 0.00032 -0.00196 2.89812 R13 2.07539 0.00005 -0.00065 0.00044 -0.00021 2.07518 R14 2.06406 0.00029 0.00034 0.00002 0.00036 2.06443 R15 2.30602 0.00435 0.00079 -0.00008 0.00071 2.30673 R16 2.57920 0.00290 -0.00030 0.00510 0.00480 2.58400 R17 1.90889 0.00114 0.00012 0.00080 0.00091 1.90981 R18 1.90218 0.00206 0.00031 0.00136 0.00167 1.90385 R19 1.83803 0.00354 0.00139 0.00011 0.00150 1.83954 A1 1.91311 0.00000 -0.00073 0.00115 0.00041 1.91352 A2 1.90584 0.00060 0.00079 0.00069 0.00148 1.90732 A3 1.88281 0.00000 0.00032 0.00117 0.00149 1.88430 A4 1.86606 -0.00034 -0.00060 0.00023 -0.00037 1.86569 A5 1.90744 0.00015 0.00120 -0.00098 0.00022 1.90766 A6 1.97740 0.00058 -0.00000 0.00153 0.00152 1.97892 A7 2.00754 0.00061 0.00081 0.00116 0.00197 2.00951 A8 1.80809 0.00023 -0.00001 0.00082 0.00081 1.80891 A9 1.89798 -0.00117 -0.00142 -0.00252 -0.00394 1.89404 A10 2.18123 -0.00138 -0.00174 0.00054 -0.00119 2.18004 A11 1.97108 0.00164 0.00183 -0.00087 0.00096 1.97203 A12 2.12904 -0.00023 -0.00002 0.00038 0.00036 2.12940 A13 2.02019 -0.00007 -0.00195 0.00206 0.00011 2.02030 A14 1.86760 0.00003 -0.00008 0.00085 0.00076 1.86836 A15 1.90157 0.00010 0.00111 -0.00204 -0.00093 1.90065 A16 1.87140 0.00010 0.00146 -0.00059 0.00087 1.87226 A17 1.94122 -0.00047 -0.00063 -0.00082 -0.00145 1.93977 A18 1.85284 0.00038 0.00029 0.00056 0.00086 1.85370 A19 1.92365 0.00278 -0.00150 0.00627 0.00477 1.92841 A20 1.89503 0.00033 0.00089 0.00416 0.00504 1.90007 A21 1.94972 -0.00038 -0.00192 -0.00029 -0.00220 1.94752 A22 1.83910 -0.00031 0.00132 -0.00222 -0.00092 1.83818 A23 1.96706 -0.00181 0.00016 -0.00359 -0.00341 1.96365 A24 1.88420 -0.00063 0.00134 -0.00439 -0.00306 1.88114 A25 2.12102 0.00282 0.00125 0.00510 0.00643 2.12745 A26 2.01935 -0.00107 -0.00026 -0.00291 -0.00309 2.01626 A27 2.14126 -0.00171 -0.00069 -0.00246 -0.00307 2.13818 A28 2.05501 -0.00048 0.00053 -0.00627 -0.00557 2.04944 A29 2.12988 -0.00075 0.00290 -0.00645 -0.00339 2.12649 A30 2.04740 0.00119 0.00201 -0.00435 -0.00215 2.04525 A31 1.83711 0.00139 0.00064 0.00224 0.00288 1.83999 D1 -0.84107 0.00069 0.00344 0.00423 0.00767 -0.83341 D2 -3.02430 0.00006 0.00209 0.00326 0.00535 -3.01895 D3 1.13959 0.00106 0.00306 0.00616 0.00922 1.14881 D4 -2.90019 0.00033 0.00302 0.00174 0.00475 -2.89544 D5 1.19977 -0.00029 0.00167 0.00077 0.00244 1.20221 D6 -0.91952 0.00071 0.00264 0.00366 0.00630 -0.91322 D7 0.47338 -0.00026 0.01169 -0.02083 -0.00915 0.46423 D8 -2.73256 0.00029 0.01304 -0.01989 -0.00685 -2.73940 D9 2.59455 0.00009 0.01329 -0.02116 -0.00787 2.58668 D10 -0.61139 0.00063 0.01465 -0.02022 -0.00557 -0.61696 D11 -1.61970 -0.00087 0.01197 -0.02308 -0.01111 -1.63081 D12 1.45755 -0.00032 0.01333 -0.02214 -0.00881 1.44874 D13 -2.81808 -0.00042 0.00866 -0.01496 -0.00630 -2.82438 D14 -0.73373 -0.00031 0.00924 -0.01381 -0.00458 -0.73831 D15 1.26253 0.00019 0.01009 -0.01372 -0.00364 1.25889 D16 1.36655 -0.00051 0.00799 -0.01532 -0.00732 1.35923 D17 -2.83229 -0.00041 0.00857 -0.01417 -0.00560 -2.83789 D18 -0.83602 0.00010 0.00942 -0.01408 -0.00466 -0.84068 D19 -0.65138 -0.00037 0.00849 -0.01534 -0.00684 -0.65822 D20 1.43297 -0.00026 0.00907 -0.01419 -0.00512 1.42785 D21 -2.85395 0.00024 0.00992 -0.01410 -0.00418 -2.85813 D22 -2.98985 -0.00229 -0.00463 -0.00541 -0.01004 -2.99989 D23 0.08959 -0.00181 -0.00339 -0.00449 -0.00788 0.08171 D24 2.68086 0.00118 0.01304 -0.01684 -0.00379 2.67707 D25 0.67463 -0.00014 0.01177 -0.01993 -0.00816 0.66648 D26 -1.40128 0.00065 0.01072 -0.01699 -0.00627 -1.40755 D27 0.59859 0.00111 0.01331 -0.01879 -0.00546 0.59313 D28 -1.40763 -0.00021 0.01205 -0.02187 -0.00983 -1.41746 D29 2.79964 0.00058 0.01100 -0.01894 -0.00795 2.79170 D30 -1.41999 0.00086 0.01245 -0.01868 -0.00622 -1.42621 D31 2.85696 -0.00047 0.01119 -0.02176 -0.01059 2.84638 D32 0.78106 0.00032 0.01014 -0.01883 -0.00870 0.77236 D33 -0.89429 0.00027 -0.05020 0.02892 -0.02128 -0.91557 D34 2.30591 -0.00033 -0.06039 0.03399 -0.02640 2.27951 D35 1.14702 0.00186 -0.04917 0.03569 -0.01348 1.13353 D36 -1.93597 0.00126 -0.05936 0.04076 -0.01860 -1.95457 D37 -3.08554 -0.00004 -0.04664 0.02713 -0.01951 -3.10505 D38 0.11466 -0.00064 -0.05683 0.03220 -0.02463 0.09003 D39 -3.09911 0.00114 0.00598 0.01735 0.02337 -3.07575 D40 -0.30411 0.00125 0.02802 -0.03967 -0.01166 -0.31577 D41 0.10184 0.00037 -0.00435 0.02220 0.01787 0.11970 D42 2.89684 0.00048 0.01769 -0.03482 -0.01716 2.87968 Item Value Threshold Converged? Maximum Force 0.004351 0.002500 NO RMS Force 0.001217 0.001667 YES Maximum Displacement 0.084694 0.010000 NO RMS Displacement 0.016712 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462042 0.000000 3 C 2.400018 1.525222 0.000000 4 O 2.727417 2.428358 1.208641 0.000000 5 C 2.448818 1.539792 2.586977 3.676485 0.000000 6 C 3.833319 2.606163 3.343081 4.546410 1.537458 7 C 4.855069 3.882725 4.800180 5.990283 2.523189 8 O 4.937939 4.237288 5.423295 6.557269 2.951251 9 N 6.034829 4.981780 5.641680 6.841051 3.604284 10 O 3.592950 2.408083 1.360688 2.248454 2.830508 11 H 1.018030 2.043114 2.493691 2.374694 3.338799 12 H 1.017990 2.038822 3.285940 3.680610 2.711428 13 H 2.157441 1.109020 2.086662 2.900822 2.164656 14 H 2.521702 2.135657 3.472670 4.446518 1.095762 15 H 2.785414 2.160618 2.745677 3.732899 1.096895 16 H 3.981974 2.701772 3.503376 4.650792 2.159063 17 H 4.385031 3.049780 3.280407 4.467421 2.189291 18 H 6.788360 5.840536 6.586449 7.780194 4.404383 19 H 6.226553 5.087920 5.477988 6.651070 3.786972 20 H 4.256282 3.219962 1.871791 2.263236 3.785353 6 7 8 9 10 6 C 0.000000 7 C 1.533619 0.000000 8 O 2.412506 1.220668 0.000000 9 N 2.455381 1.367394 2.270216 0.000000 10 O 3.011114 4.480914 5.359901 5.034743 0.000000 11 H 4.617317 5.756883 5.873823 6.923316 3.834103 12 H 4.015336 4.807472 4.641327 6.089806 4.398281 13 H 2.696973 3.979016 4.269511 5.123674 2.788549 14 H 2.136565 2.534580 2.477160 3.781295 3.900406 15 H 2.187101 2.964346 3.501705 3.767421 2.866224 16 H 1.098140 2.108986 2.713048 3.073316 3.273491 17 H 1.092448 2.197318 3.305502 2.552906 2.519062 18 H 3.378752 2.040611 2.495052 1.010627 6.024069 19 H 2.635881 2.082843 3.165701 1.007473 4.672921 20 H 3.947797 5.402706 6.318477 5.855025 0.973441 11 12 13 14 15 11 H 0.000000 12 H 1.646781 0.000000 13 H 2.488566 2.402925 0.000000 14 H 3.508855 2.375415 2.605432 0.000000 15 H 3.659360 3.233593 3.054317 1.753537 0.000000 16 H 4.637413 4.055170 2.328624 2.600311 3.065354 17 H 5.072144 4.768262 3.220087 3.041821 2.458010 18 H 7.717717 6.752374 5.989187 4.398266 4.522436 19 H 7.064136 6.439535 5.309321 4.207862 3.768658 20 H 4.313998 5.133961 3.548905 4.847383 3.727975 16 17 18 19 20 16 H 0.000000 17 H 1.769769 0.000000 18 H 3.944697 3.559213 0.000000 19 H 3.354336 2.301453 1.722407 0.000000 20 H 4.157570 3.344492 6.847183 5.392650 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.911954 1.830233 -0.291988 2 6 0 1.245659 0.651868 0.260346 3 6 0 2.182417 -0.531348 0.039474 4 8 0 3.384741 -0.453191 -0.056031 5 6 0 -0.148755 0.510034 -0.377191 6 6 0 -1.140418 -0.389660 0.378408 7 6 0 -2.583878 0.036299 0.083497 8 8 0 -2.957144 1.190080 0.223117 9 7 0 -3.432923 -0.971787 -0.280716 10 8 0 1.534776 -1.728009 0.033494 11 1 0 2.874879 1.864269 0.036648 12 1 0 1.438231 2.669212 0.036654 13 1 0 1.126991 0.689393 1.362360 14 1 0 -0.586582 1.513664 -0.418797 15 1 0 -0.032078 0.183497 -1.417834 16 1 0 -1.007485 -0.236574 1.457669 17 1 0 -0.964991 -1.447069 0.167329 18 1 0 -4.376052 -0.715774 -0.538267 19 1 0 -3.092034 -1.861716 -0.607552 20 1 0 2.236766 -2.402237 0.018873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7048199 0.6228206 0.5212645 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.0534992963 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.743600733 A.U. after 12 cycles Convg = 0.3339D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003279698 RMS 0.000904806 Step number 33 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 7.66D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -5.77506 0.00012 0.00106 0.00356 0.00412 Eigenvalues --- 0.00753 0.01386 0.02775 0.03579 0.03926 Eigenvalues --- 0.04334 0.04561 0.04618 0.04999 0.05231 Eigenvalues --- 0.05614 0.05859 0.07173 0.08708 0.09054 Eigenvalues --- 0.10503 0.12635 0.14625 0.15717 0.16082 Eigenvalues --- 0.16143 0.17317 0.19675 0.19905 0.20899 Eigenvalues --- 0.23940 0.25837 0.26991 0.27182 0.28572 Eigenvalues --- 0.29969 0.30620 0.33941 0.34304 0.34511 Eigenvalues --- 0.34613 0.34940 0.36164 0.38157 0.41397 Eigenvalues --- 0.43939 0.44111 0.52333 0.60968 0.61405 Eigenvalues --- 0.65163 0.71856 0.93919 1.027911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 5.775061 Eigenvector: 1 R1 0.01202 R2 -0.00126 R3 0.00140 R4 -0.12540 R5 -0.03521 R6 0.03963 R7 -0.00206 R8 -0.04376 R9 0.04095 R10 0.00468 R11 -0.09222 R12 0.04740 R13 -0.00458 R14 0.00575 R15 -0.04143 R16 -0.03994 R17 0.01124 R18 -0.00565 R19 0.06455 A1 -0.00485 A2 -0.05335 A3 0.01460 A4 -0.14666 A5 0.03303 A6 -0.01921 A7 0.14254 A8 -0.01374 A9 0.00263 A10 0.03608 A11 -0.03540 A12 -0.00247 A13 0.05726 A14 0.01578 A15 -0.09744 A16 -0.09607 A17 0.13172 A18 -0.02169 A19 0.10243 A20 0.01902 A21 -0.15384 A22 -0.24762 A23 0.15500 A24 0.11797 A25 0.13985 A26 -0.00443 A27 -0.14320 A28 -0.10657 A29 0.26993 A30 -0.16554 A31 0.00395 D1 -0.01413 D2 -0.11517 D3 -0.12933 D4 0.00258 D5 -0.09846 D6 -0.11263 D7 -0.01213 D8 -0.04486 D9 0.01390 D10 -0.01883 D11 0.08340 D12 0.05067 D13 0.11140 D14 0.03629 D15 -0.02885 D16 0.18002 D17 0.10490 D18 0.03977 D19 0.11050 D20 0.03539 D21 -0.02975 D22 0.27565 D23 0.24561 D24 -0.25341 D25 -0.02326 D26 -0.08765 D27 -0.23953 D28 -0.00938 D29 -0.07376 D30 -0.22794 D31 0.00221 D32 -0.06217 D33 -0.11900 D34 0.04553 D35 -0.18450 D36 -0.01997 D37 -0.11225 D38 0.05228 D39 -0.13543 D40 -0.18152 D41 0.02061 D42 -0.02548 Cosine: 0.845 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.39063 -1.39063 Cosine: 0.845 > 0.500 Length: 1.120 GDIIS step was calculated using 2 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.09488215 RMS(Int)= 0.00408454 Iteration 2 RMS(Cart)= 0.00551717 RMS(Int)= 0.00017962 Iteration 3 RMS(Cart)= 0.00001775 RMS(Int)= 0.00017913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017913 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76286 -0.00014 -0.00153 -0.00041 -0.00194 2.76092 R2 1.92380 -0.00027 -0.00041 -0.00111 -0.00152 1.92228 R3 1.92372 -0.00034 -0.00052 -0.00118 -0.00170 1.92202 R4 2.88225 0.00045 0.00024 -0.00265 -0.00240 2.87985 R5 2.90979 0.00022 0.00256 -0.00061 0.00195 2.91174 R6 2.09574 0.00076 0.00109 0.00486 0.00594 2.10169 R7 2.28400 0.00291 0.00216 0.00533 0.00748 2.29149 R8 2.57133 -0.00187 -0.00359 -0.00886 -0.01244 2.55889 R9 2.90537 0.00051 0.00133 0.00444 0.00576 2.91114 R10 2.07069 -0.00010 0.00051 0.00004 0.00055 2.07124 R11 2.07283 -0.00062 -0.00228 -0.00538 -0.00766 2.06517 R12 2.89812 -0.00139 -0.00272 -0.01244 -0.01516 2.88296 R13 2.07518 0.00010 -0.00029 0.00084 0.00055 2.07574 R14 2.06443 0.00016 0.00051 0.00054 0.00104 2.06547 R15 2.30673 0.00328 0.00098 0.00655 0.00754 2.31427 R16 2.58400 0.00164 0.00667 -0.00623 0.00044 2.58444 R17 1.90981 0.00083 0.00127 0.00100 0.00227 1.91208 R18 1.90385 0.00137 0.00232 0.00153 0.00385 1.90770 R19 1.83954 0.00276 0.00209 0.00853 0.01062 1.85016 A1 1.91352 0.00003 0.00057 -0.00081 -0.00025 1.91327 A2 1.90732 0.00051 0.00206 0.00348 0.00553 1.91285 A3 1.88430 -0.00002 0.00207 0.00412 0.00617 1.89047 A4 1.86569 -0.00003 -0.00052 -0.00416 -0.00475 1.86094 A5 1.90766 0.00011 0.00031 0.00564 0.00592 1.91358 A6 1.97892 0.00043 0.00211 0.00126 0.00338 1.98231 A7 2.00951 0.00019 0.00274 0.00946 0.01220 2.02171 A8 1.80891 0.00022 0.00113 -0.00354 -0.00236 1.80654 A9 1.89404 -0.00087 -0.00548 -0.00873 -0.01419 1.87985 A10 2.18004 -0.00121 -0.00166 -0.00826 -0.00993 2.17011 A11 1.97203 0.00139 0.00133 0.00989 0.01122 1.98325 A12 2.12940 -0.00015 0.00050 -0.00157 -0.00107 2.12833 A13 2.02030 -0.00018 0.00015 -0.00592 -0.00578 2.01452 A14 1.86836 -0.00012 0.00106 0.00321 0.00425 1.87261 A15 1.90065 0.00021 -0.00129 0.00862 0.00726 1.90790 A16 1.87226 0.00024 0.00120 -0.00187 -0.00065 1.87162 A17 1.93977 -0.00042 -0.00202 -0.01011 -0.01212 1.92766 A18 1.85370 0.00033 0.00119 0.00758 0.00872 1.86242 A19 1.92841 0.00169 0.00663 -0.01477 -0.00814 1.92028 A20 1.90007 0.00001 0.00701 0.00191 0.00892 1.90899 A21 1.94752 0.00011 -0.00306 -0.00131 -0.00433 1.94319 A22 1.83818 0.00023 -0.00129 0.00302 0.00171 1.83989 A23 1.96365 -0.00144 -0.00474 0.01583 0.01108 1.97473 A24 1.88114 -0.00062 -0.00426 -0.00446 -0.00872 1.87242 A25 2.12745 0.00125 0.00894 0.00260 0.01124 2.13868 A26 2.01626 -0.00024 -0.00430 0.00226 -0.00235 2.01391 A27 2.13818 -0.00099 -0.00427 -0.00304 -0.00762 2.13056 A28 2.04944 -0.00028 -0.00774 0.00190 -0.00672 2.04272 A29 2.12649 -0.00076 -0.00471 0.02154 0.01595 2.14244 A30 2.04525 0.00105 -0.00299 0.01440 0.01049 2.05575 A31 1.83999 0.00091 0.00401 0.00352 0.00753 1.84752 D1 -0.83341 0.00051 0.01066 -0.02892 -0.01825 -0.85166 D2 -3.01895 0.00023 0.00744 -0.04133 -0.03387 -3.05282 D3 1.14881 0.00098 0.01282 -0.03505 -0.02223 1.12658 D4 -2.89544 0.00021 0.00661 -0.03550 -0.02891 -2.92435 D5 1.20221 -0.00007 0.00339 -0.04792 -0.04453 1.15768 D6 -0.91322 0.00069 0.00876 -0.04164 -0.03288 -0.94611 D7 0.46423 -0.00015 -0.01272 0.06826 0.05556 0.51979 D8 -2.73940 0.00029 -0.00952 0.06926 0.05974 -2.67966 D9 2.58668 0.00009 -0.01094 0.07851 0.06756 2.65424 D10 -0.61696 0.00052 -0.00775 0.07950 0.07174 -0.54521 D11 -1.63081 -0.00073 -0.01545 0.07046 0.05501 -1.57580 D12 1.44874 -0.00030 -0.01226 0.07146 0.05919 1.50793 D13 -2.82438 -0.00035 -0.00877 0.01828 0.00953 -2.81486 D14 -0.73831 -0.00024 -0.00636 0.01452 0.00816 -0.73015 D15 1.25889 0.00018 -0.00506 0.02925 0.02425 1.28314 D16 1.35923 -0.00052 -0.01019 0.01303 0.00280 1.36202 D17 -2.83789 -0.00041 -0.00778 0.00928 0.00143 -2.83645 D18 -0.84068 0.00001 -0.00648 0.02401 0.01752 -0.82317 D19 -0.65822 -0.00032 -0.00952 0.01778 0.00827 -0.64996 D20 1.42785 -0.00021 -0.00712 0.01403 0.00690 1.43475 D21 -2.85813 0.00021 -0.00581 0.02876 0.02299 -2.83515 D22 -2.99989 -0.00203 -0.01396 -0.00967 -0.02364 -3.02353 D23 0.08171 -0.00166 -0.01096 -0.00900 -0.01994 0.06176 D24 2.67707 0.00106 -0.00527 -0.06664 -0.07193 2.60514 D25 0.66648 -0.00015 -0.01134 -0.06319 -0.07456 0.59192 D26 -1.40755 0.00055 -0.00872 -0.05810 -0.06683 -1.47437 D27 0.59313 0.00116 -0.00760 -0.06564 -0.07325 0.51988 D28 -1.41746 -0.00006 -0.01367 -0.06219 -0.07587 -1.49334 D29 2.79170 0.00064 -0.01105 -0.05710 -0.06814 2.72356 D30 -1.42621 0.00084 -0.00865 -0.06826 -0.07688 -1.50309 D31 2.84638 -0.00037 -0.01472 -0.06480 -0.07951 2.76687 D32 0.77236 0.00032 -0.01210 -0.05971 -0.07178 0.70058 D33 -0.91557 0.00043 -0.02960 0.20597 0.17647 -0.73910 D34 2.27951 0.00001 -0.03671 0.16856 0.13172 2.41123 D35 1.13353 0.00142 -0.01875 0.20250 0.18385 1.31739 D36 -1.95457 0.00100 -0.02586 0.16509 0.13910 -1.81546 D37 -3.10505 0.00006 -0.02714 0.20720 0.18020 -2.92486 D38 0.09003 -0.00035 -0.03425 0.16979 0.13545 0.22548 D39 -3.07575 0.00080 0.03249 -0.00094 0.03126 -3.04449 D40 -0.31577 0.00109 -0.01622 0.11362 0.09735 -0.21843 D41 0.11970 0.00031 0.02485 -0.03880 -0.01390 0.10580 D42 2.87968 0.00060 -0.02387 0.07576 0.05219 2.93186 Item Value Threshold Converged? Maximum Force 0.003280 0.002500 NO RMS Force 0.000905 0.001667 YES Maximum Displacement 0.427801 0.010000 NO RMS Displacement 0.095228 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461018 0.000000 3 C 2.393940 1.523950 0.000000 4 O 2.724833 2.424375 1.212602 0.000000 5 C 2.453972 1.540825 2.596759 3.697397 0.000000 6 C 3.835247 2.604872 3.352871 4.556373 1.540507 7 C 4.825267 3.852577 4.803444 5.995276 2.511984 8 O 4.833496 4.159819 5.375631 6.501357 2.881955 9 N 6.058394 4.993103 5.704825 6.916774 3.640406 10 O 3.575208 2.410484 1.354104 2.245337 2.831636 11 H 1.017227 2.041448 2.493677 2.370389 3.343457 12 H 1.017091 2.041054 3.285167 3.679366 2.700035 13 H 2.161336 1.112165 2.085925 2.876190 2.157198 14 H 2.530108 2.139975 3.481306 4.463705 1.096055 15 H 2.807128 2.163875 2.758243 3.780838 1.092839 16 H 3.978403 2.683946 3.462766 4.593346 2.168541 17 H 4.404999 3.075485 3.328138 4.522377 2.189312 18 H 6.793103 5.837503 6.639144 7.847117 4.423776 19 H 6.334363 5.160674 5.607254 6.804838 3.889403 20 H 4.245266 3.229820 1.875253 2.265668 3.794950 6 7 8 9 10 6 C 0.000000 7 C 1.525596 0.000000 8 O 2.415988 1.224656 0.000000 9 N 2.446832 1.367627 2.269110 0.000000 10 O 3.044206 4.521079 5.360489 5.134280 0.000000 11 H 4.613571 5.716978 5.762220 6.936822 3.826791 12 H 4.006688 4.745445 4.505623 6.064945 4.391197 13 H 2.676774 3.909428 4.188492 5.064138 2.820025 14 H 2.138950 2.499359 2.366562 3.782896 3.902459 15 H 2.178001 2.980076 3.435167 3.862644 2.829038 16 H 1.098432 2.103576 2.787675 3.010130 3.267118 17 H 1.093001 2.198378 3.306821 2.564280 2.589552 18 H 3.367970 2.037730 2.483742 1.011827 6.114701 19 H 2.632444 2.093658 3.177370 1.009511 4.820869 20 H 3.984229 5.452343 6.328324 5.970200 0.979061 11 12 13 14 15 11 H 0.000000 12 H 1.649086 0.000000 13 H 2.483708 2.421532 0.000000 14 H 3.512232 2.362315 2.603561 0.000000 15 H 3.687945 3.231286 3.047914 1.756244 0.000000 16 H 4.612840 4.068617 2.290058 2.640710 3.053890 17 H 5.099684 4.775118 3.242918 3.033368 2.423495 18 H 7.712572 6.703161 5.918721 4.379185 4.600801 19 H 7.162054 6.494027 5.282527 4.278878 3.959802 20 H 4.314206 5.134857 3.585093 4.856763 3.705145 16 17 18 19 20 16 H 0.000000 17 H 1.764803 0.000000 18 H 3.898848 3.563359 0.000000 19 H 3.242921 2.308799 1.730674 0.000000 20 H 4.146809 3.419034 6.956909 5.555993 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.887883 1.832733 -0.248204 2 6 0 1.224828 0.633164 0.257727 3 6 0 2.192513 -0.524043 0.041207 4 8 0 3.400216 -0.415161 0.042556 5 6 0 -0.157372 0.486011 -0.407113 6 6 0 -1.147410 -0.440850 0.323583 7 6 0 -2.577774 0.036986 0.092983 8 8 0 -2.891476 1.220115 0.132730 9 7 0 -3.493174 -0.949187 -0.151782 10 8 0 1.581636 -1.725691 -0.087130 11 1 0 2.832291 1.884669 0.126157 12 1 0 1.377709 2.658441 0.055774 13 1 0 1.071297 0.640778 1.359217 14 1 0 -0.610588 1.483409 -0.440718 15 1 0 -0.027581 0.164789 -1.443582 16 1 0 -0.985400 -0.365226 1.407367 17 1 0 -0.993472 -1.486330 0.044432 18 1 0 -4.431051 -0.656478 -0.393655 19 1 0 -3.228239 -1.900443 -0.361622 20 1 0 2.300363 -2.390154 -0.109026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7372778 0.6219222 0.5195301 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.1737219458 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.743508414 A.U. after 13 cycles Convg = 0.4905D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005315492 RMS 0.001176224 Step number 34 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.40D-01 RLast= 4.98D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -5.81638 0.00038 0.00108 0.00373 0.00431 Eigenvalues --- 0.00693 0.01275 0.03035 0.03614 0.04233 Eigenvalues --- 0.04356 0.04495 0.04646 0.05009 0.05392 Eigenvalues --- 0.05504 0.05776 0.07125 0.08124 0.08999 Eigenvalues --- 0.09875 0.12802 0.14350 0.15573 0.16087 Eigenvalues --- 0.16162 0.17472 0.19697 0.20099 0.21543 Eigenvalues --- 0.22845 0.24366 0.26643 0.27083 0.27638 Eigenvalues --- 0.29854 0.31758 0.33999 0.34315 0.34553 Eigenvalues --- 0.34699 0.34890 0.37148 0.38162 0.41391 Eigenvalues --- 0.43912 0.44113 0.51674 0.61053 0.61396 Eigenvalues --- 0.64784 0.70958 0.93638 1.004601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 5.816380 Eigenvector: 1 R1 0.01169 R2 -0.00177 R3 0.00074 R4 -0.12521 R5 -0.03433 R6 0.04132 R7 0.00354 R8 -0.04774 R9 0.04234 R10 0.00469 R11 -0.09451 R12 0.04506 R13 -0.00456 R14 0.00622 R15 -0.03557 R16 -0.03616 R17 0.01288 R18 -0.00276 R19 0.07000 A1 -0.00476 A2 -0.05254 A3 0.01489 A4 -0.14790 A5 0.03302 A6 -0.01855 A7 0.14388 A8 -0.01277 A9 0.00170 A10 0.03419 A11 -0.03293 A12 -0.00289 A13 0.05805 A14 0.01582 A15 -0.09692 A16 -0.09681 A17 0.13158 A18 -0.02096 A19 0.10596 A20 0.01949 A21 -0.15498 A22 -0.24920 A23 0.15383 A24 0.11815 A25 0.14650 A26 -0.00389 A27 -0.14388 A28 -0.10799 A29 0.27022 A30 -0.16520 A31 0.00609 D1 -0.01397 D2 -0.11485 D3 -0.12826 D4 0.00235 D5 -0.09853 D6 -0.11193 D7 -0.01170 D8 -0.04369 D9 0.01319 D10 -0.01881 D11 0.08219 D12 0.05019 D13 0.11213 D14 0.03675 D15 -0.02893 D16 0.17990 D17 0.10452 D18 0.03885 D19 0.11104 D20 0.03566 D21 -0.03001 D22 0.27359 D23 0.24388 D24 -0.25222 D25 -0.02294 D26 -0.08656 D27 -0.23878 D28 -0.00950 D29 -0.07312 D30 -0.22834 D31 0.00094 D32 -0.06268 D33 -0.11860 D34 0.04334 D35 -0.18119 D36 -0.01925 D37 -0.11184 D38 0.05010 D39 -0.13709 D40 -0.18159 D41 0.02242 D42 -0.02208 Cosine: 0.856 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.07109532 RMS(Int)= 0.00384980 Iteration 2 RMS(Cart)= 0.00406486 RMS(Int)= 0.00061219 Iteration 3 RMS(Cart)= 0.00001083 RMS(Int)= 0.00061211 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00061211 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76092 -0.00012 0.00000 -0.00357 -0.00357 2.75735 R2 1.92228 0.00016 0.00000 -0.00055 -0.00055 1.92173 R3 1.92202 0.00018 0.00000 -0.00066 -0.00066 1.92136 R4 2.87985 0.00063 0.00000 -0.00115 -0.00115 2.87870 R5 2.91174 -0.00097 0.00000 0.00036 0.00036 2.91210 R6 2.10169 -0.00056 0.00000 0.00065 0.00065 2.10233 R7 2.29149 -0.00171 0.00000 0.00093 0.00093 2.29241 R8 2.55889 0.00141 0.00000 -0.00038 -0.00038 2.55850 R9 2.91114 -0.00033 0.00000 -0.00403 -0.00403 2.90710 R10 2.07124 -0.00092 0.00000 -0.00029 -0.00029 2.07096 R11 2.06517 0.00175 0.00000 0.00008 0.00008 2.06525 R12 2.88296 0.00306 0.00000 0.00236 0.00236 2.88532 R13 2.07574 0.00071 0.00000 0.00173 0.00173 2.07746 R14 2.06547 0.00004 0.00000 0.00150 0.00150 2.06697 R15 2.31427 -0.00229 0.00000 -0.00076 -0.00076 2.31350 R16 2.58444 0.00041 0.00000 0.01175 0.01175 2.59619 R17 1.91208 -0.00048 0.00000 0.00105 0.00105 1.91312 R18 1.90770 -0.00092 0.00000 0.00236 0.00236 1.91006 R19 1.85016 -0.00248 0.00000 -0.00087 -0.00087 1.84929 A1 1.91327 0.00030 0.00000 0.00395 0.00394 1.91721 A2 1.91285 -0.00008 0.00000 0.00276 0.00275 1.91560 A3 1.89047 -0.00012 0.00000 0.00273 0.00271 1.89318 A4 1.86094 0.00146 0.00000 0.00439 0.00437 1.86531 A5 1.91358 0.00004 0.00000 -0.00291 -0.00291 1.91067 A6 1.98231 -0.00028 0.00000 0.00466 0.00463 1.98693 A7 2.02171 -0.00192 0.00000 -0.00417 -0.00417 2.01755 A8 1.80654 0.00021 0.00000 0.00563 0.00559 1.81214 A9 1.87985 0.00043 0.00000 -0.00685 -0.00684 1.87301 A10 2.17011 0.00007 0.00000 0.00071 0.00070 2.17081 A11 1.98325 -0.00095 0.00000 -0.00384 -0.00384 1.97941 A12 2.12833 0.00089 0.00000 0.00335 0.00335 2.13168 A13 2.01452 -0.00029 0.00000 0.00323 0.00324 2.01776 A14 1.87261 -0.00004 0.00000 -0.00707 -0.00708 1.86553 A15 1.90790 -0.00023 0.00000 -0.00719 -0.00721 1.90069 A16 1.87162 0.00044 0.00000 0.00353 0.00354 1.87515 A17 1.92766 0.00007 0.00000 0.00690 0.00690 1.93456 A18 1.86242 0.00009 0.00000 0.00022 0.00016 1.86258 A19 1.92028 0.00532 0.00000 0.03667 0.03653 1.95680 A20 1.90899 -0.00157 0.00000 0.01078 0.01058 1.91957 A21 1.94319 -0.00028 0.00000 0.00017 0.00045 1.94364 A22 1.83989 0.00022 0.00000 -0.00403 -0.00463 1.83526 A23 1.97473 -0.00388 0.00000 -0.02812 -0.02824 1.94649 A24 1.87242 0.00006 0.00000 -0.01610 -0.01630 1.85612 A25 2.13868 0.00010 0.00000 0.01644 0.01602 2.15470 A26 2.01391 0.00077 0.00000 -0.00773 -0.00813 2.00578 A27 2.13056 -0.00089 0.00000 -0.00912 -0.00951 2.12105 A28 2.04272 0.00151 0.00000 -0.01446 -0.01757 2.02515 A29 2.14244 -0.00198 0.00000 -0.01659 -0.01966 2.12278 A30 2.05575 0.00060 0.00000 -0.00891 -0.01235 2.04339 A31 1.84752 -0.00058 0.00000 0.00394 0.00394 1.85146 D1 -0.85166 -0.00031 0.00000 0.05241 0.05240 -0.79926 D2 -3.05282 0.00108 0.00000 0.05650 0.05650 -2.99632 D3 1.12658 0.00069 0.00000 0.06424 0.06426 1.19084 D4 -2.92435 -0.00029 0.00000 0.04504 0.04502 -2.87933 D5 1.15768 0.00109 0.00000 0.04913 0.04912 1.20680 D6 -0.94611 0.00070 0.00000 0.05687 0.05687 -0.88923 D7 0.51979 -0.00001 0.00000 -0.08446 -0.08445 0.43534 D8 -2.67966 0.00025 0.00000 -0.08011 -0.08010 -2.75976 D9 2.65424 -0.00012 0.00000 -0.08763 -0.08763 2.56661 D10 -0.54521 0.00014 0.00000 -0.08328 -0.08328 -0.62849 D11 -1.57580 -0.00045 0.00000 -0.09446 -0.09447 -1.67028 D12 1.50793 -0.00019 0.00000 -0.09011 -0.09012 1.41781 D13 -2.81486 -0.00038 0.00000 -0.03041 -0.03041 -2.84527 D14 -0.73015 -0.00003 0.00000 -0.02900 -0.02901 -0.75916 D15 1.28314 -0.00006 0.00000 -0.03619 -0.03618 1.24696 D16 1.36202 -0.00098 0.00000 -0.03099 -0.03099 1.33103 D17 -2.83645 -0.00063 0.00000 -0.02958 -0.02959 -2.86604 D18 -0.82317 -0.00066 0.00000 -0.03677 -0.03675 -0.85992 D19 -0.64996 -0.00043 0.00000 -0.03092 -0.03092 -0.68088 D20 1.43475 -0.00008 0.00000 -0.02950 -0.02952 1.40523 D21 -2.83515 -0.00011 0.00000 -0.03670 -0.03668 -2.87183 D22 -3.02353 -0.00152 0.00000 -0.03009 -0.03009 -3.05362 D23 0.06176 -0.00130 0.00000 -0.02594 -0.02594 0.03582 D24 2.60514 0.00193 0.00000 -0.00883 -0.00877 2.59637 D25 0.59192 -0.00043 0.00000 -0.03073 -0.03089 0.56103 D26 -1.47437 0.00066 0.00000 -0.01778 -0.01771 -1.49208 D27 0.51988 0.00184 0.00000 -0.00441 -0.00434 0.51554 D28 -1.49334 -0.00052 0.00000 -0.02631 -0.02646 -1.51980 D29 2.72356 0.00058 0.00000 -0.01336 -0.01328 2.71028 D30 -1.50309 0.00145 0.00000 -0.01030 -0.01023 -1.51332 D31 2.76687 -0.00091 0.00000 -0.03220 -0.03235 2.73453 D32 0.70058 0.00018 0.00000 -0.01924 -0.01917 0.68141 D33 -0.73910 -0.00066 0.00000 -0.09353 -0.09383 -0.83293 D34 2.41123 0.00095 0.00000 -0.04155 -0.04153 2.36971 D35 1.31739 0.00029 0.00000 -0.06459 -0.06487 1.25252 D36 -1.81546 0.00190 0.00000 -0.01261 -0.01256 -1.82803 D37 -2.92486 -0.00154 0.00000 -0.10135 -0.10125 -3.02611 D38 0.22548 0.00007 0.00000 -0.04937 -0.04895 0.17653 D39 -3.04449 -0.00111 0.00000 0.01923 0.01884 -3.02565 D40 -0.21843 -0.00048 0.00000 -0.12724 -0.12633 -0.34475 D41 0.10580 0.00049 0.00000 0.07081 0.06989 0.17569 D42 2.93186 0.00112 0.00000 -0.07567 -0.07527 2.85659 Item Value Threshold Converged? Maximum Force 0.005315 0.002500 NO RMS Force 0.001176 0.001667 YES Maximum Displacement 0.319083 0.010000 NO RMS Displacement 0.071150 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459128 0.000000 3 C 2.395836 1.523343 0.000000 4 O 2.709911 2.424685 1.213094 0.000000 5 C 2.450095 1.541018 2.593013 3.678277 0.000000 6 C 3.836169 2.605891 3.333123 4.540544 1.538372 7 C 4.862618 3.875264 4.802094 5.994792 2.542934 8 O 4.947670 4.231132 5.425413 6.558776 2.974823 9 N 6.075149 5.000892 5.677891 6.884687 3.652026 10 O 3.589920 2.406783 1.353900 2.247654 2.849306 11 H 1.016938 2.042260 2.478449 2.340698 3.339106 12 H 1.016743 2.041015 3.282544 3.661608 2.720819 13 H 2.163121 1.112507 2.090058 2.916500 2.152423 14 H 2.530189 2.134684 3.478150 4.447229 1.095903 15 H 2.779878 2.158767 2.760715 3.738539 1.092884 16 H 3.998165 2.687827 3.423199 4.581568 2.175106 17 H 4.404116 3.085621 3.317266 4.508391 2.188341 18 H 6.812642 5.844938 6.615717 7.816966 4.433873 19 H 6.284709 5.129351 5.542001 6.725597 3.842214 20 H 4.255772 3.229738 1.877419 2.272189 3.802321 6 7 8 9 10 6 C 0.000000 7 C 1.526847 0.000000 8 O 2.427147 1.224254 0.000000 9 N 2.446751 1.373845 2.268310 0.000000 10 O 3.005631 4.499231 5.377757 5.087889 0.000000 11 H 4.619669 5.758280 5.878441 6.954274 3.815044 12 H 4.034602 4.817671 4.652669 6.125575 4.398969 13 H 2.683190 3.916587 4.205248 5.073875 2.778016 14 H 2.139639 2.546013 2.495347 3.817208 3.916059 15 H 2.181133 3.022966 3.558298 3.876355 2.905739 16 H 1.099346 2.101748 2.772486 3.012983 3.153972 17 H 1.093793 2.180181 3.304458 2.525306 2.569257 18 H 3.362491 2.033026 2.467896 1.012381 6.076564 19 H 2.627433 2.089356 3.166320 1.010759 4.755656 20 H 3.948368 5.425125 6.341405 5.910693 0.978602 11 12 13 14 15 11 H 0.000000 12 H 1.650182 0.000000 13 H 2.511857 2.407904 0.000000 14 H 3.517753 2.390313 2.580460 0.000000 15 H 3.648240 3.232089 3.044632 1.756264 0.000000 16 H 4.643528 4.117155 2.302197 2.660675 3.058109 17 H 5.098939 4.799710 3.271662 3.032653 2.423488 18 H 7.734234 6.767749 5.922860 4.411874 4.615633 19 H 7.115826 6.491412 5.292216 4.247002 3.880503 20 H 4.299057 5.138856 3.568556 4.863511 3.751476 16 17 18 19 20 16 H 0.000000 17 H 1.755521 0.000000 18 H 3.899272 3.524612 0.000000 19 H 3.277475 2.265595 1.725728 0.000000 20 H 4.050862 3.394570 6.904647 5.476290 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.926358 1.826980 -0.264629 2 6 0 1.240655 0.646575 0.250648 3 6 0 2.183548 -0.533611 0.053954 4 8 0 3.390583 -0.440512 -0.023488 5 6 0 -0.137986 0.517199 -0.425624 6 6 0 -1.139764 -0.413351 0.279435 7 6 0 -2.583704 0.043001 0.084389 8 8 0 -2.954354 1.198268 0.248013 9 7 0 -3.471648 -0.959961 -0.220692 10 8 0 1.550960 -1.730516 0.036746 11 1 0 2.885944 1.843159 0.071668 12 1 0 1.456366 2.667364 0.061909 13 1 0 1.069483 0.669861 1.349662 14 1 0 -0.578742 1.520386 -0.444422 15 1 0 0.005133 0.217134 -1.466716 16 1 0 -0.974875 -0.388648 1.366064 17 1 0 -1.002487 -1.453674 -0.029218 18 1 0 -4.411177 -0.665235 -0.455927 19 1 0 -3.161589 -1.847753 -0.591264 20 1 0 2.254973 -2.408528 -0.011487 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7207745 0.6188174 0.5178762 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.5033260820 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.743684233 A.U. after 13 cycles Convg = 0.7282D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004474899 RMS 0.001013625 Step number 35 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.68D-01 RLast= 3.69D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -5.82413 0.00030 0.00159 0.00388 0.00500 Eigenvalues --- 0.00747 0.01630 0.03028 0.03596 0.04210 Eigenvalues --- 0.04258 0.04509 0.04643 0.04924 0.05352 Eigenvalues --- 0.05433 0.05718 0.07087 0.08722 0.09325 Eigenvalues --- 0.10566 0.13121 0.14695 0.15964 0.16089 Eigenvalues --- 0.16180 0.17767 0.19856 0.20057 0.22579 Eigenvalues --- 0.23210 0.24589 0.27028 0.27418 0.28529 Eigenvalues --- 0.29872 0.32054 0.34067 0.34313 0.34506 Eigenvalues --- 0.34728 0.34942 0.37024 0.38171 0.41327 Eigenvalues --- 0.43920 0.44116 0.51420 0.61075 0.61446 Eigenvalues --- 0.64822 0.71213 0.94097 1.027591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 5.824126 Eigenvector: 1 R1 0.01162 R2 -0.00185 R3 0.00063 R4 -0.12510 R5 -0.03440 R6 0.04159 R7 0.00437 R8 -0.04842 R9 0.04260 R10 0.00447 R11 -0.09467 R12 0.04527 R13 -0.00440 R14 0.00633 R15 -0.03487 R16 -0.03532 R17 0.01312 R18 -0.00241 R19 0.07074 A1 -0.00456 A2 -0.05231 A3 0.01512 A4 -0.14768 A5 0.03324 A6 -0.01780 A7 0.14383 A8 -0.01155 A9 0.00106 A10 0.03385 A11 -0.03259 A12 -0.00277 A13 0.05765 A14 0.01584 A15 -0.09747 A16 -0.09660 A17 0.13197 A18 -0.02137 A19 0.10922 A20 0.02174 A21 -0.15482 A22 -0.24892 A23 0.15171 A24 0.11688 A25 0.14532 A26 -0.00635 A27 -0.14774 A28 -0.10754 A29 0.27044 A30 -0.16293 A31 0.00642 D1 -0.01352 D2 -0.11506 D3 -0.12838 D4 0.00284 D5 -0.09870 D6 -0.11202 D7 -0.01246 D8 -0.04422 D9 0.01353 D10 -0.01824 D11 0.08244 D12 0.05068 D13 0.11187 D14 0.03634 D15 -0.02853 D16 0.17960 D17 0.10407 D18 0.03920 D19 0.11116 D20 0.03563 D21 -0.02923 D22 0.27310 D23 0.24344 D24 -0.25178 D25 -0.02361 D26 -0.08675 D27 -0.23814 D28 -0.00998 D29 -0.07312 D30 -0.22758 D31 0.00058 D32 -0.06256 D33 -0.11756 D34 0.04985 D35 -0.18656 D36 -0.01914 D37 -0.11534 D38 0.05208 D39 -0.13152 D40 -0.18013 D41 0.02117 D42 -0.02744 Cosine: 0.353 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05671589 RMS(Int)= 0.00169851 Iteration 2 RMS(Cart)= 0.00265381 RMS(Int)= 0.00005284 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00005278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005278 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75735 0.00004 0.00000 0.00169 0.00169 2.75904 R2 1.92173 0.00021 0.00000 0.00067 0.00067 1.92240 R3 1.92136 0.00028 0.00000 0.00091 0.00091 1.92228 R4 2.87870 0.00102 0.00000 0.00186 0.00186 2.88056 R5 2.91210 -0.00000 0.00000 -0.00128 -0.00128 2.91082 R6 2.10233 -0.00085 0.00000 -0.00221 -0.00221 2.10013 R7 2.29241 -0.00271 0.00000 -0.00331 -0.00331 2.28910 R8 2.55850 0.00103 0.00000 0.00531 0.00531 2.56381 R9 2.90710 -0.00077 0.00000 -0.00242 -0.00242 2.90468 R10 2.07096 -0.00012 0.00000 -0.00059 -0.00059 2.07037 R11 2.06525 0.00174 0.00000 0.00310 0.00310 2.06836 R12 2.88532 0.00059 0.00000 0.00651 0.00651 2.89184 R13 2.07746 -0.00005 0.00000 0.00068 0.00068 2.07815 R14 2.06697 -0.00026 0.00000 -0.00093 -0.00093 2.06604 R15 2.31350 -0.00290 0.00000 -0.00229 -0.00229 2.31121 R16 2.59619 -0.00109 0.00000 -0.00599 -0.00599 2.59020 R17 1.91312 -0.00043 0.00000 -0.00123 -0.00123 1.91189 R18 1.91006 -0.00133 0.00000 -0.00259 -0.00259 1.90747 R19 1.84929 -0.00214 0.00000 -0.00341 -0.00341 1.84588 A1 1.91721 -0.00001 0.00000 -0.00072 -0.00073 1.91648 A2 1.91560 0.00001 0.00000 -0.00324 -0.00324 1.91236 A3 1.89318 -0.00007 0.00000 -0.00277 -0.00278 1.89040 A4 1.86531 0.00131 0.00000 0.00066 0.00065 1.86596 A5 1.91067 -0.00008 0.00000 -0.00133 -0.00133 1.90934 A6 1.98693 -0.00041 0.00000 -0.00351 -0.00351 1.98342 A7 2.01755 -0.00164 0.00000 -0.00228 -0.00228 2.01526 A8 1.81214 0.00008 0.00000 -0.00208 -0.00208 1.81006 A9 1.87301 0.00068 0.00000 0.00819 0.00819 1.88120 A10 2.17081 0.00067 0.00000 0.00441 0.00441 2.17522 A11 1.97941 -0.00048 0.00000 -0.00295 -0.00296 1.97646 A12 2.13168 -0.00018 0.00000 -0.00166 -0.00166 2.13002 A13 2.01776 -0.00027 0.00000 0.00257 0.00257 2.02033 A14 1.86553 -0.00003 0.00000 0.00287 0.00287 1.86840 A15 1.90069 0.00031 0.00000 0.00015 0.00014 1.90084 A16 1.87515 0.00032 0.00000 -0.00409 -0.00409 1.87106 A17 1.93456 -0.00027 0.00000 0.00075 0.00075 1.93530 A18 1.86258 -0.00004 0.00000 -0.00268 -0.00269 1.85989 A19 1.95680 -0.00240 0.00000 -0.00760 -0.00761 1.94919 A20 1.91957 -0.00080 0.00000 -0.00640 -0.00643 1.91315 A21 1.94364 0.00132 0.00000 0.00328 0.00330 1.94694 A22 1.83526 0.00203 0.00000 0.00036 0.00030 1.83556 A23 1.94649 0.00030 0.00000 0.00669 0.00669 1.95318 A24 1.85612 -0.00034 0.00000 0.00382 0.00382 1.85994 A25 2.15470 -0.00447 0.00000 -0.01005 -0.01006 2.14464 A26 2.00578 0.00239 0.00000 0.00367 0.00367 2.00944 A27 2.12105 0.00209 0.00000 0.00596 0.00595 2.12700 A28 2.02515 0.00140 0.00000 0.01108 0.01081 2.03596 A29 2.12278 -0.00126 0.00000 0.00320 0.00293 2.12571 A30 2.04339 0.00019 0.00000 0.00291 0.00261 2.04600 A31 1.85146 -0.00109 0.00000 -0.00546 -0.00546 1.84600 D1 -0.79926 -0.00029 0.00000 -0.02100 -0.02100 -0.82026 D2 -2.99632 0.00093 0.00000 -0.01778 -0.01778 -3.01410 D3 1.19084 0.00040 0.00000 -0.02498 -0.02497 1.16586 D4 -2.87933 -0.00020 0.00000 -0.01518 -0.01518 -2.89451 D5 1.20680 0.00102 0.00000 -0.01195 -0.01196 1.19484 D6 -0.88923 0.00049 0.00000 -0.01915 -0.01915 -0.90838 D7 0.43534 0.00014 0.00000 0.01345 0.01345 0.44879 D8 -2.75976 0.00020 0.00000 0.00929 0.00928 -2.75048 D9 2.56661 -0.00005 0.00000 0.01073 0.01073 2.57734 D10 -0.62849 0.00001 0.00000 0.00656 0.00656 -0.62193 D11 -1.67028 -0.00003 0.00000 0.01819 0.01820 -1.65208 D12 1.41781 0.00002 0.00000 0.01403 0.01403 1.43183 D13 -2.84527 -0.00018 0.00000 -0.00522 -0.00522 -2.85049 D14 -0.75916 0.00003 0.00000 -0.00674 -0.00674 -0.76590 D15 1.24696 0.00013 0.00000 -0.00832 -0.00832 1.23865 D16 1.33103 -0.00069 0.00000 -0.00347 -0.00348 1.32755 D17 -2.86604 -0.00048 0.00000 -0.00500 -0.00500 -2.87104 D18 -0.85992 -0.00038 0.00000 -0.00657 -0.00657 -0.86649 D19 -0.68088 -0.00030 0.00000 -0.00512 -0.00512 -0.68600 D20 1.40523 -0.00009 0.00000 -0.00665 -0.00664 1.39859 D21 -2.87183 0.00000 0.00000 -0.00822 -0.00822 -2.88005 D22 -3.05362 -0.00077 0.00000 0.02056 0.02056 -3.03306 D23 0.03582 -0.00068 0.00000 0.01671 0.01672 0.05254 D24 2.59637 0.00083 0.00000 -0.01846 -0.01845 2.57793 D25 0.56103 0.00028 0.00000 -0.01019 -0.01021 0.55082 D26 -1.49208 0.00040 0.00000 -0.01289 -0.01289 -1.50497 D27 0.51554 0.00080 0.00000 -0.02077 -0.02075 0.49479 D28 -1.51980 0.00026 0.00000 -0.01250 -0.01251 -1.53231 D29 2.71028 0.00038 0.00000 -0.01520 -0.01520 2.69508 D30 -1.51332 0.00081 0.00000 -0.01559 -0.01558 -1.52889 D31 2.73453 0.00026 0.00000 -0.00732 -0.00734 2.72719 D32 0.68141 0.00038 0.00000 -0.01002 -0.01002 0.67139 D33 -0.83293 0.00099 0.00000 0.11507 0.11508 -0.71785 D34 2.36971 0.00069 0.00000 0.12257 0.12255 2.49226 D35 1.25252 -0.00002 0.00000 0.10345 0.10346 1.35598 D36 -1.82803 -0.00032 0.00000 0.11095 0.11093 -1.71709 D37 -3.02611 0.00086 0.00000 0.11137 0.11140 -2.91471 D38 0.17653 0.00056 0.00000 0.11887 0.11886 0.29540 D39 -3.02565 -0.00035 0.00000 -0.03914 -0.03921 -3.06487 D40 -0.34475 0.00052 0.00000 0.00221 0.00224 -0.34251 D41 0.17569 -0.00039 0.00000 -0.03118 -0.03121 0.14448 D42 2.85659 0.00048 0.00000 0.01017 0.01024 2.86683 Item Value Threshold Converged? Maximum Force 0.004475 0.002500 NO RMS Force 0.001014 0.001667 YES Maximum Displacement 0.256032 0.010000 NO RMS Displacement 0.056780 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460024 0.000000 3 C 2.397926 1.524325 0.000000 4 O 2.718815 2.426848 1.211341 0.000000 5 C 2.449104 1.540342 2.591404 3.679100 0.000000 6 C 3.836509 2.606340 3.330699 4.537025 1.537090 7 C 4.852150 3.868437 4.800518 5.992329 2.538187 8 O 4.881518 4.185497 5.386687 6.516413 2.917912 9 N 6.097446 5.015179 5.706555 6.914832 3.686117 10 O 3.591298 2.407581 1.356709 2.247619 2.842431 11 H 1.017291 2.042814 2.488599 2.361024 3.339286 12 H 1.017226 2.039943 3.285220 3.673218 2.711794 13 H 2.160579 1.111339 2.088438 2.909460 2.157192 14 H 2.533838 2.136042 3.479174 4.452972 1.095593 15 H 2.775410 2.159492 2.761466 3.742528 1.094526 16 H 3.994185 2.680003 3.409522 4.564957 2.169542 17 H 4.409615 3.094344 3.325007 4.513564 2.189191 18 H 6.843540 5.864723 6.649314 7.853596 4.475817 19 H 6.352735 5.176355 5.603332 6.791998 3.914174 20 H 4.255957 3.226134 1.874843 2.267049 3.796627 6 7 8 9 10 6 C 0.000000 7 C 1.530294 0.000000 8 O 2.422746 1.223042 0.000000 9 N 2.449951 1.370674 2.268200 0.000000 10 O 2.996431 4.497275 5.348600 5.115630 0.000000 11 H 4.619903 5.746541 5.814702 6.971319 3.826516 12 H 4.029417 4.794411 4.576274 6.124134 4.398789 13 H 2.694464 3.916210 4.191532 5.063385 2.782732 14 H 2.135217 2.527002 2.411645 3.832401 3.910329 15 H 2.181774 3.026421 3.487786 3.954812 2.901373 16 H 1.099708 2.105213 2.806631 2.968406 3.135228 17 H 1.093299 2.187615 3.299332 2.552004 2.570070 18 H 3.370162 2.036282 2.477833 1.011731 6.106891 19 H 2.632719 2.086984 3.166020 1.009390 4.806109 20 H 3.937020 5.423627 6.312569 5.942295 0.976798 11 12 13 14 15 11 H 0.000000 12 H 1.649210 0.000000 13 H 2.499803 2.408579 0.000000 14 H 3.519064 2.383095 2.584906 0.000000 15 H 3.650644 3.217578 3.049920 1.755574 0.000000 16 H 4.635016 4.113505 2.306335 2.656925 3.054800 17 H 5.109213 4.798809 3.292420 3.028055 2.423864 18 H 7.757944 6.773364 5.913983 4.437755 4.704717 19 H 7.178193 6.533073 5.296321 4.302095 4.018164 20 H 4.309257 5.137544 3.561203 4.858699 3.753928 16 17 18 19 20 16 H 0.000000 17 H 1.757926 0.000000 18 H 3.860322 3.549153 0.000000 19 H 3.210861 2.293110 1.725381 0.000000 20 H 4.023822 3.394741 6.939532 5.531117 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.920970 1.833415 -0.217805 2 6 0 1.236944 0.637799 0.266218 3 6 0 2.184838 -0.535367 0.045430 4 8 0 3.391384 -0.444174 -0.011839 5 6 0 -0.135448 0.519216 -0.423080 6 6 0 -1.138345 -0.434848 0.245204 7 6 0 -2.580476 0.044576 0.065735 8 8 0 -2.906704 1.219227 0.163719 9 7 0 -3.503964 -0.948935 -0.131384 10 8 0 1.549886 -1.732845 -0.014071 11 1 0 2.873165 1.854290 0.139645 12 1 0 1.435760 2.662518 0.116723 13 1 0 1.066546 0.635648 1.364413 14 1 0 -0.585259 1.518195 -0.417269 15 1 0 0.017079 0.251791 -1.473417 16 1 0 -0.971258 -0.443932 1.332107 17 1 0 -1.004637 -1.463780 -0.099361 18 1 0 -4.453290 -0.654995 -0.321069 19 1 0 -3.235119 -1.870852 -0.442284 20 1 0 2.256370 -2.406168 -0.054685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7285488 0.6210512 0.5178081 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.8319210722 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.743938115 A.U. after 12 cycles Convg = 0.8054D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001264675 RMS 0.000480588 Step number 36 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 2.95D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -5.96351 0.00035 0.00159 0.00403 0.00492 Eigenvalues --- 0.00759 0.01465 0.03015 0.03577 0.04127 Eigenvalues --- 0.04264 0.04442 0.04570 0.04891 0.05336 Eigenvalues --- 0.05440 0.05716 0.07110 0.08804 0.09237 Eigenvalues --- 0.10392 0.12694 0.14683 0.15818 0.16089 Eigenvalues --- 0.16190 0.17604 0.19798 0.20065 0.22405 Eigenvalues --- 0.23378 0.24576 0.26848 0.27327 0.27806 Eigenvalues --- 0.29892 0.31273 0.33996 0.34304 0.34468 Eigenvalues --- 0.34604 0.34917 0.37201 0.38076 0.41327 Eigenvalues --- 0.43922 0.44117 0.51383 0.61047 0.61406 Eigenvalues --- 0.64872 0.71386 0.93780 1.013401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 5.963510 Eigenvector: 1 R1 0.01187 R2 -0.00111 R3 0.00163 R4 -0.12379 R5 -0.03614 R6 0.03930 R7 -0.00431 R8 -0.04462 R9 0.04084 R10 0.00320 R11 -0.08954 R12 0.05133 R13 -0.00384 R14 0.00575 R15 -0.04523 R16 -0.03841 R17 0.01164 R18 -0.00703 R19 0.06353 A1 -0.00441 A2 -0.05349 A3 0.01491 A4 -0.14522 A5 0.03377 A6 -0.01989 A7 0.13979 A8 -0.01203 A9 0.00341 A10 0.03639 A11 -0.03576 A12 -0.00225 A13 0.05757 A14 0.01612 A15 -0.09891 A16 -0.09695 A17 0.13371 A18 -0.02151 A19 0.11043 A20 0.01723 A21 -0.15474 A22 -0.24788 A23 0.15087 A24 0.11837 A25 0.13506 A26 0.00072 A27 -0.14592 A28 -0.10402 A29 0.26944 A30 -0.16564 A31 0.00274 D1 -0.01476 D2 -0.11347 D3 -0.12873 D4 0.00214 D5 -0.09657 D6 -0.11183 D7 -0.01235 D8 -0.04429 D9 0.01368 D10 -0.01826 D11 0.08327 D12 0.05132 D13 0.11285 D14 0.03703 D15 -0.02885 D16 0.18011 D17 0.10429 D18 0.03841 D19 0.11165 D20 0.03582 D21 -0.03005 D22 0.27423 D23 0.24472 D24 -0.25227 D25 -0.02384 D26 -0.08661 D27 -0.23835 D28 -0.00992 D29 -0.07269 D30 -0.22778 D31 0.00065 D32 -0.06212 D33 -0.11861 D34 0.05287 D35 -0.18908 D36 -0.01760 D37 -0.11704 D38 0.05444 D39 -0.13713 D40 -0.18200 D41 0.02035 D42 -0.02452 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.31883 -0.24789 -0.04292 -0.02801 Cosine: 0.818 > 0.500 Length: 1.304 GDIIS step was calculated using 4 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.02609737 RMS(Int)= 0.00042967 Iteration 2 RMS(Cart)= 0.00060100 RMS(Int)= 0.00008536 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008536 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75904 0.00001 0.00023 0.00021 0.00044 2.75949 R2 1.92240 0.00005 0.00013 0.00006 0.00020 1.92260 R3 1.92228 0.00001 0.00020 -0.00008 0.00012 1.92240 R4 2.88056 0.00057 0.00044 -0.00011 0.00033 2.88089 R5 2.91082 -0.00019 -0.00033 -0.00161 -0.00194 2.90889 R6 2.10013 -0.00022 -0.00049 0.00022 -0.00028 2.09985 R7 2.28910 -0.00046 -0.00078 -0.00001 -0.00079 2.28832 R8 2.56381 -0.00013 0.00132 -0.00091 0.00040 2.56421 R9 2.90468 -0.00027 -0.00090 -0.00040 -0.00130 2.90338 R10 2.07037 -0.00006 -0.00019 0.00003 -0.00017 2.07020 R11 2.06836 0.00069 0.00078 0.00026 0.00104 2.06940 R12 2.89184 -0.00022 0.00182 -0.00143 0.00039 2.89222 R13 2.07815 -0.00007 0.00036 -0.00036 -0.00000 2.07814 R14 2.06604 0.00008 -0.00016 0.00095 0.00078 2.06682 R15 2.31121 -0.00051 -0.00057 0.00009 -0.00048 2.31073 R16 2.59020 -0.00003 -0.00106 -0.00193 -0.00299 2.58721 R17 1.91189 -0.00011 -0.00025 -0.00058 -0.00084 1.91106 R18 1.90747 -0.00022 -0.00055 -0.00059 -0.00114 1.90633 R19 1.84588 -0.00043 -0.00085 0.00040 -0.00045 1.84543 A1 1.91648 -0.00001 0.00004 -0.00094 -0.00090 1.91558 A2 1.91236 0.00020 -0.00068 0.00011 -0.00057 1.91179 A3 1.89040 -0.00007 -0.00052 -0.00036 -0.00089 1.88951 A4 1.86596 0.00070 0.00039 -0.00013 0.00026 1.86622 A5 1.90934 0.00011 -0.00046 0.00232 0.00185 1.91119 A6 1.98342 -0.00008 -0.00070 -0.00075 -0.00145 1.98198 A7 2.01526 -0.00099 -0.00068 -0.00249 -0.00317 2.01210 A8 1.81006 0.00019 -0.00033 0.00057 0.00024 1.81030 A9 1.88120 0.00004 0.00173 0.00024 0.00197 1.88318 A10 2.17522 -0.00018 0.00118 -0.00134 -0.00017 2.17506 A11 1.97646 0.00016 -0.00090 0.00098 0.00008 1.97653 A12 2.13002 0.00004 -0.00032 0.00047 0.00015 2.13017 A13 2.02033 -0.00036 0.00089 -0.00250 -0.00161 2.01872 A14 1.86840 -0.00004 0.00053 0.00006 0.00060 1.86900 A15 1.90084 0.00019 -0.00026 -0.00071 -0.00097 1.89987 A16 1.87106 0.00038 -0.00107 0.00108 0.00001 1.87107 A17 1.93530 -0.00019 0.00039 0.00230 0.00269 1.93799 A18 1.85989 0.00005 -0.00060 -0.00011 -0.00071 1.85918 A19 1.94919 -0.00034 -0.00006 0.00069 0.00061 1.94980 A20 1.91315 -0.00031 -0.00105 0.00085 -0.00021 1.91293 A21 1.94694 0.00072 0.00096 -0.00069 0.00028 1.94722 A22 1.83556 0.00113 -0.00018 0.00150 0.00128 1.83684 A23 1.95318 -0.00075 0.00044 -0.00202 -0.00159 1.95159 A24 1.85994 -0.00043 -0.00018 -0.00015 -0.00034 1.85960 A25 2.14464 -0.00124 -0.00176 -0.00043 -0.00222 2.14242 A26 2.00944 0.00049 0.00053 -0.00021 0.00028 2.00972 A27 2.12700 0.00077 0.00101 0.00042 0.00139 2.12839 A28 2.03596 0.00068 0.00201 0.00475 0.00631 2.04226 A29 2.12571 -0.00107 -0.00001 0.00587 0.00541 2.13111 A30 2.04600 0.00053 0.00025 0.00425 0.00402 2.05003 A31 1.84600 -0.00024 -0.00125 -0.00073 -0.00198 1.84401 D1 -0.82026 -0.00001 -0.00349 0.00652 0.00303 -0.81723 D2 -3.01410 0.00069 -0.00261 0.00822 0.00561 -3.00849 D3 1.16586 0.00061 -0.00403 0.00675 0.00272 1.16859 D4 -2.89451 -0.00005 -0.00246 0.00746 0.00500 -2.88950 D5 1.19484 0.00065 -0.00158 0.00916 0.00758 1.20242 D6 -0.90838 0.00058 -0.00299 0.00769 0.00470 -0.90369 D7 0.44879 -0.00000 -0.00014 0.01425 0.01410 0.46290 D8 -2.75048 0.00022 -0.00105 0.01630 0.01525 -2.73523 D9 2.57734 0.00002 -0.00090 0.01550 0.01460 2.59194 D10 -0.62193 0.00024 -0.00181 0.01756 0.01575 -0.60618 D11 -1.65208 -0.00033 0.00064 0.01488 0.01552 -1.63656 D12 1.43183 -0.00011 -0.00026 0.01693 0.01667 1.44850 D13 -2.85049 -0.00029 -0.00356 0.01189 0.00833 -2.84216 D14 -0.76590 -0.00006 -0.00398 0.01175 0.00777 -0.75813 D15 1.23865 0.00007 -0.00454 0.01130 0.00676 1.24541 D16 1.32755 -0.00061 -0.00323 0.01201 0.00878 1.33634 D17 -2.87104 -0.00038 -0.00365 0.01187 0.00822 -2.86282 D18 -0.86649 -0.00024 -0.00421 0.01142 0.00721 -0.85928 D19 -0.68600 -0.00030 -0.00359 0.01257 0.00898 -0.67702 D20 1.39859 -0.00007 -0.00402 0.01243 0.00842 1.40701 D21 -2.88005 0.00006 -0.00458 0.01199 0.00741 -2.87264 D22 -3.03306 -0.00126 0.00376 -0.00508 -0.00132 -3.03438 D23 0.05254 -0.00106 0.00293 -0.00315 -0.00022 0.05233 D24 2.57793 0.00110 -0.00852 0.00011 -0.00841 2.56952 D25 0.55082 0.00010 -0.00753 -0.00266 -0.01021 0.54062 D26 -1.50497 0.00039 -0.00724 -0.00259 -0.00982 -1.51479 D27 0.49479 0.00110 -0.00898 0.00081 -0.00816 0.48663 D28 -1.53231 0.00010 -0.00799 -0.00196 -0.00996 -1.54227 D29 2.69508 0.00039 -0.00770 -0.00189 -0.00958 2.68551 D30 -1.52889 0.00092 -0.00784 -0.00090 -0.00874 -1.53763 D31 2.72719 -0.00008 -0.00686 -0.00367 -0.01054 2.71665 D32 0.67139 0.00021 -0.00656 -0.00359 -0.01015 0.66124 D33 -0.71785 0.00043 0.03498 -0.00219 0.03279 -0.68506 D34 2.49226 0.00014 0.03982 0.00127 0.04107 2.53333 D35 1.35598 0.00056 0.03354 0.00009 0.03363 1.38961 D36 -1.71709 0.00027 0.03837 0.00355 0.04191 -1.67518 D37 -2.91471 0.00033 0.03338 -0.00022 0.03318 -2.88153 D38 0.29540 0.00004 0.03822 0.00323 0.04146 0.33686 D39 -3.06487 0.00018 -0.01029 -0.01481 -0.02518 -3.09004 D40 -0.34251 0.00070 -0.00552 0.02542 0.01997 -0.32254 D41 0.14448 -0.00002 -0.00538 -0.01136 -0.01681 0.12767 D42 2.86683 0.00050 -0.00061 0.02887 0.02833 2.89516 Item Value Threshold Converged? Maximum Force 0.001265 0.002500 YES RMS Force 0.000481 0.001667 YES Maximum Displacement 0.128944 0.010000 NO RMS Displacement 0.026089 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460257 0.000000 3 C 2.398483 1.524503 0.000000 4 O 2.722228 2.426548 1.210926 0.000000 5 C 2.450046 1.539318 2.588092 3.678623 0.000000 6 C 3.834493 2.603571 3.329698 4.535424 1.536404 7 C 4.848054 3.864392 4.799304 5.991183 2.538312 8 O 4.863327 4.173257 5.376573 6.505395 2.905489 9 N 6.101951 5.014744 5.712317 6.921778 3.696382 10 O 3.589158 2.407966 1.356922 2.247546 2.832739 11 H 1.017394 2.042482 2.487218 2.360322 3.339114 12 H 1.017288 2.039803 3.285007 3.673733 2.716425 13 H 2.159676 1.111193 2.088677 2.903567 2.157683 14 H 2.532651 2.135536 3.476182 4.452350 1.095505 15 H 2.779288 2.158283 2.753575 3.741670 1.095078 16 H 3.987790 2.673728 3.404840 4.555492 2.168780 17 H 4.413112 3.096494 3.329484 4.518547 2.189100 18 H 6.854732 5.868728 6.658921 7.865259 4.492739 19 H 6.376011 5.187469 5.620512 6.812323 3.940497 20 H 4.253402 3.225427 1.873504 2.265234 3.787572 6 7 8 9 10 6 C 0.000000 7 C 1.530499 0.000000 8 O 2.421274 1.222787 0.000000 9 N 2.449039 1.369092 2.267449 0.000000 10 O 2.996305 4.496453 5.340861 5.121829 0.000000 11 H 4.617008 5.741994 5.798997 6.972518 3.824930 12 H 4.027483 4.790044 4.559796 6.124467 4.397741 13 H 2.690055 3.909868 4.186862 5.048277 2.791191 14 H 2.134560 2.524942 2.394651 3.838843 3.902109 15 H 2.183516 3.033003 3.475114 3.984152 2.877829 16 H 1.099706 2.106376 2.818913 2.950027 3.140063 17 H 1.093714 2.186984 3.295303 2.556559 2.572630 18 H 3.371765 2.038338 2.482281 1.011289 6.114812 19 H 2.633475 2.088078 3.168668 1.008785 4.818829 20 H 3.936640 5.423277 6.305165 5.949932 0.976558 11 12 13 14 15 11 H 0.000000 12 H 1.648814 0.000000 13 H 2.499092 2.405505 0.000000 14 H 3.518939 2.388164 2.589467 0.000000 15 H 3.651224 3.227753 3.049400 1.755478 0.000000 16 H 4.627437 4.106324 2.297885 2.660204 3.054545 17 H 5.111661 4.801663 3.292028 3.026509 2.423740 18 H 7.765044 6.780269 5.900371 4.452197 4.744356 19 H 7.195447 6.550482 5.281966 4.325226 4.073957 20 H 4.306517 5.135595 3.566700 4.850450 3.732156 16 17 18 19 20 16 H 0.000000 17 H 1.758032 0.000000 18 H 3.842251 3.554244 0.000000 19 H 3.178474 2.300026 1.726600 0.000000 20 H 4.026428 3.397599 6.948742 5.544838 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.919122 1.835301 -0.200683 2 6 0 1.234083 0.634662 0.269997 3 6 0 2.184563 -0.535783 0.044714 4 8 0 3.391521 -0.444788 0.008498 5 6 0 -0.132549 0.515621 -0.428319 6 6 0 -1.138212 -0.437536 0.235509 7 6 0 -2.579313 0.046144 0.057443 8 8 0 -2.894669 1.225504 0.127220 9 7 0 -3.511388 -0.945311 -0.093113 10 8 0 1.549537 -1.731454 -0.046673 11 1 0 2.870265 1.852263 0.160052 12 1 0 1.433351 2.660688 0.142301 13 1 0 1.058939 0.624575 1.367254 14 1 0 -0.582917 1.514268 -0.426651 15 1 0 0.028490 0.248350 -1.477999 16 1 0 -0.970421 -0.452433 1.322238 17 1 0 -1.008460 -1.465802 -0.113838 18 1 0 -4.466338 -0.656662 -0.258822 19 1 0 -3.256770 -1.884761 -0.358162 20 1 0 2.257179 -2.403154 -0.088229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7330146 0.6217198 0.5179800 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.0194875732 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.743974717 A.U. after 12 cycles Convg = 0.3464D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001260613 RMS 0.000422940 Step number 37 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.17D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -6.12673 0.00038 0.00159 0.00402 0.00454 Eigenvalues --- 0.00730 0.01388 0.03025 0.03557 0.04116 Eigenvalues --- 0.04273 0.04352 0.04569 0.04872 0.05328 Eigenvalues --- 0.05426 0.05695 0.07116 0.08749 0.09236 Eigenvalues --- 0.10621 0.12682 0.14701 0.15777 0.16096 Eigenvalues --- 0.16210 0.17728 0.19753 0.20020 0.22257 Eigenvalues --- 0.23387 0.24803 0.27103 0.27554 0.28306 Eigenvalues --- 0.29894 0.32177 0.33972 0.34306 0.34477 Eigenvalues --- 0.34625 0.35036 0.37302 0.38449 0.41419 Eigenvalues --- 0.43921 0.44125 0.51468 0.61045 0.61385 Eigenvalues --- 0.64992 0.71570 0.93759 1.024051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 6.126730 Eigenvector: 1 R1 0.01229 R2 -0.00048 R3 0.00221 R4 -0.12318 R5 -0.04084 R6 0.03775 R7 -0.01241 R8 -0.04398 R9 0.03906 R10 0.00198 R11 -0.08432 R12 0.05435 R13 -0.00392 R14 0.00659 R15 -0.05520 R16 -0.04180 R17 0.01003 R18 -0.01139 R19 0.05831 A1 -0.00427 A2 -0.05436 A3 0.01471 A4 -0.14272 A5 0.03597 A6 -0.02218 A7 0.13383 A8 -0.01084 A9 0.00519 A10 0.03733 A11 -0.03791 A12 -0.00099 A13 0.05597 A14 0.01642 A15 -0.10114 A16 -0.09699 A17 0.13779 A18 -0.02201 A19 0.11336 A20 0.01361 A21 -0.15387 A22 -0.24664 A23 0.14840 A24 0.11925 A25 0.12531 A26 0.00704 A27 -0.14415 A28 -0.10062 A29 0.26910 A30 -0.16837 A31 -0.00105 D1 -0.01645 D2 -0.11077 D3 -0.12835 D4 0.00100 D5 -0.09332 D6 -0.11090 D7 -0.01272 D8 -0.04412 D9 0.01438 D10 -0.01702 D11 0.08371 D12 0.05231 D13 0.11465 D14 0.03802 D15 -0.02937 D16 0.18105 D17 0.10441 D18 0.03703 D19 0.11329 D20 0.03665 D21 -0.03073 D22 0.27392 D23 0.24489 D24 -0.25159 D25 -0.02413 D26 -0.08626 D27 -0.23715 D28 -0.00970 D29 -0.07183 D30 -0.22798 D31 -0.00052 D32 -0.06266 D33 -0.12003 D34 0.05792 D35 -0.19277 D36 -0.01481 D37 -0.11979 D38 0.05816 D39 -0.14339 D40 -0.18310 D41 0.01997 D42 -0.01973 Cosine: 0.454 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.28404 -0.35497 0.08153 -0.00941 -0.00119 Cosine: 0.962 > 0.500 Length: 1.129 GDIIS step was calculated using 5 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.00631235 RMS(Int)= 0.00002305 Iteration 2 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75949 -0.00000 -0.00003 0.00022 0.00019 2.75967 R2 1.92260 0.00004 0.00000 0.00011 0.00011 1.92271 R3 1.92240 -0.00002 -0.00004 0.00005 0.00001 1.92240 R4 2.88089 0.00062 -0.00005 0.00038 0.00033 2.88122 R5 2.90889 0.00040 -0.00045 0.00109 0.00064 2.90952 R6 2.09985 -0.00015 0.00009 -0.00014 -0.00004 2.09981 R7 2.28832 0.00028 0.00003 0.00019 0.00022 2.28854 R8 2.56421 -0.00019 -0.00028 -0.00038 -0.00066 2.56355 R9 2.90338 -0.00009 -0.00023 0.00003 -0.00021 2.90318 R10 2.07020 -0.00003 -0.00001 -0.00003 -0.00003 2.07017 R11 2.06940 0.00028 0.00007 -0.00009 -0.00003 2.06937 R12 2.89222 -0.00001 -0.00035 0.00064 0.00029 2.89251 R13 2.07814 -0.00003 -0.00003 -0.00012 -0.00015 2.07799 R14 2.06682 -0.00007 0.00031 -0.00017 0.00013 2.06695 R15 2.31073 0.00021 0.00003 -0.00010 -0.00007 2.31066 R16 2.58721 0.00047 -0.00030 0.00035 0.00006 2.58726 R17 1.91106 0.00007 -0.00014 0.00011 -0.00002 1.91104 R18 1.90633 0.00014 -0.00011 0.00006 -0.00005 1.90628 R19 1.84543 -0.00016 0.00012 -0.00003 0.00008 1.84551 A1 1.91558 -0.00005 -0.00016 -0.00068 -0.00084 1.91474 A2 1.91179 0.00024 0.00010 -0.00003 0.00007 1.91186 A3 1.88951 -0.00004 -0.00002 -0.00007 -0.00009 1.88942 A4 1.86622 0.00043 0.00007 -0.00055 -0.00048 1.86573 A5 1.91119 -0.00006 0.00060 0.00045 0.00104 1.91223 A6 1.98198 0.00008 -0.00011 -0.00072 -0.00083 1.98114 A7 2.01210 -0.00044 -0.00077 0.00036 -0.00041 2.01169 A8 1.81030 0.00009 0.00027 -0.00004 0.00023 1.81054 A9 1.88318 -0.00010 -0.00011 0.00044 0.00033 1.88351 A10 2.17506 -0.00022 -0.00036 -0.00002 -0.00038 2.17467 A11 1.97653 0.00034 0.00020 0.00038 0.00059 1.97712 A12 2.13017 -0.00011 0.00019 -0.00033 -0.00013 2.13004 A13 2.01872 -0.00006 -0.00061 0.00030 -0.00032 2.01840 A14 1.86900 -0.00009 -0.00010 0.00037 0.00026 1.86926 A15 1.89987 0.00027 -0.00035 -0.00003 -0.00038 1.89948 A16 1.87107 0.00030 0.00033 -0.00008 0.00025 1.87132 A17 1.93799 -0.00051 0.00077 -0.00016 0.00061 1.93860 A18 1.85918 0.00011 -0.00000 -0.00044 -0.00044 1.85874 A19 1.94980 -0.00002 0.00109 0.00114 0.00224 1.95204 A20 1.91293 -0.00018 0.00052 -0.00152 -0.00100 1.91193 A21 1.94722 0.00052 -0.00015 -0.00017 -0.00033 1.94690 A22 1.83684 0.00086 0.00030 -0.00112 -0.00082 1.83603 A23 1.95159 -0.00076 -0.00121 0.00085 -0.00036 1.95123 A24 1.85960 -0.00041 -0.00055 0.00066 0.00011 1.85971 A25 2.14242 -0.00036 0.00027 0.00002 0.00028 2.14270 A26 2.00972 0.00005 -0.00027 0.00057 0.00029 2.01001 A27 2.12839 0.00035 -0.00014 -0.00055 -0.00069 2.12770 A28 2.04226 0.00052 0.00083 0.00100 0.00179 2.04406 A29 2.13111 -0.00112 0.00114 0.00018 0.00128 2.13239 A30 2.05003 0.00063 0.00084 -0.00027 0.00053 2.05055 A31 1.84401 0.00011 -0.00013 0.00040 0.00028 1.84429 D1 -0.81723 0.00017 0.00288 0.00398 0.00687 -0.81036 D2 -3.00849 0.00047 0.00341 0.00362 0.00703 -3.00146 D3 1.16859 0.00058 0.00320 0.00322 0.00642 1.17501 D4 -2.88950 0.00011 0.00294 0.00450 0.00744 -2.88206 D5 1.20242 0.00041 0.00347 0.00414 0.00761 1.21003 D6 -0.90369 0.00052 0.00326 0.00374 0.00699 -0.89670 D7 0.46290 -0.00001 0.00222 0.00492 0.00714 0.47003 D8 -2.73523 0.00020 0.00290 0.00570 0.00860 -2.72663 D9 2.59194 -0.00005 0.00254 0.00531 0.00785 2.59979 D10 -0.60618 0.00015 0.00321 0.00610 0.00931 -0.59687 D11 -1.63656 -0.00034 0.00218 0.00601 0.00820 -1.62837 D12 1.44850 -0.00014 0.00285 0.00680 0.00965 1.45815 D13 -2.84216 -0.00042 0.00243 0.00233 0.00476 -2.83740 D14 -0.75813 -0.00014 0.00239 0.00268 0.00507 -0.75307 D15 1.24541 0.00008 0.00216 0.00234 0.00450 1.24991 D16 1.33634 -0.00064 0.00242 0.00247 0.00488 1.34122 D17 -2.86282 -0.00035 0.00238 0.00281 0.00519 -2.85763 D18 -0.85928 -0.00013 0.00215 0.00248 0.00462 -0.85466 D19 -0.67702 -0.00043 0.00260 0.00201 0.00460 -0.67241 D20 1.40701 -0.00014 0.00256 0.00235 0.00491 1.41192 D21 -2.87264 0.00008 0.00233 0.00202 0.00434 -2.86829 D22 -3.03438 -0.00126 -0.00218 -0.00098 -0.00316 -3.03755 D23 0.05233 -0.00106 -0.00155 -0.00021 -0.00176 0.05057 D24 2.56952 0.00105 -0.00126 0.00154 0.00029 2.56981 D25 0.54062 0.00011 -0.00259 0.00318 0.00059 0.54120 D26 -1.51479 0.00042 -0.00214 0.00343 0.00129 -1.51350 D27 0.48663 0.00097 -0.00098 0.00095 -0.00003 0.48660 D28 -1.54227 0.00004 -0.00231 0.00258 0.00027 -1.54200 D29 2.68551 0.00034 -0.00186 0.00284 0.00097 2.68648 D30 -1.53763 0.00094 -0.00158 0.00161 0.00003 -1.53761 D31 2.71665 0.00000 -0.00291 0.00324 0.00033 2.71698 D32 0.66124 0.00031 -0.00246 0.00349 0.00103 0.66227 D33 -0.68506 0.00049 0.00036 -0.00133 -0.00097 -0.68603 D34 2.53333 -0.00016 0.00269 -0.00185 0.00084 2.53416 D35 1.38961 0.00078 0.00174 -0.00322 -0.00148 1.38813 D36 -1.67518 0.00013 0.00407 -0.00375 0.00032 -1.67486 D37 -2.88153 0.00041 0.00066 -0.00266 -0.00200 -2.88353 D38 0.33686 -0.00023 0.00299 -0.00318 -0.00020 0.33666 D39 -3.09004 0.00055 -0.00413 -0.00037 -0.00451 -3.09455 D40 -0.32254 0.00078 0.00429 0.00231 0.00661 -0.31593 D41 0.12767 -0.00006 -0.00184 -0.00092 -0.00277 0.12490 D42 2.89516 0.00017 0.00659 0.00176 0.00835 2.90352 Item Value Threshold Converged? Maximum Force 0.001261 0.002500 YES RMS Force 0.000423 0.001667 YES Maximum Displacement 0.022767 0.010000 NO RMS Displacement 0.006311 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460357 0.000000 3 C 2.398273 1.524677 0.000000 4 O 2.723131 2.426570 1.211045 0.000000 5 C 2.451307 1.539654 2.588188 3.680284 0.000000 6 C 3.834504 2.603504 3.332044 4.537621 1.536294 7 C 4.850027 3.866089 4.802101 5.994266 2.540271 8 O 4.866806 4.176834 5.380621 6.509721 2.908897 9 N 6.104120 5.015821 5.714587 6.924564 3.698273 10 O 3.587338 2.408292 1.356571 2.247252 2.829891 11 H 1.017455 2.042036 2.483313 2.355342 3.339458 12 H 1.017292 2.039944 3.284136 3.671860 2.721498 13 H 2.159172 1.111169 2.088995 2.900726 2.158209 14 H 2.532497 2.136014 3.475889 4.453111 1.095486 15 H 2.782548 2.158284 2.751362 3.743682 1.095064 16 H 3.985041 2.672557 3.408278 4.556530 2.167889 17 H 4.413724 3.095592 3.330816 4.520632 2.188824 18 H 6.859181 5.871468 6.662347 7.869445 4.496714 19 H 6.379623 5.188663 5.622868 6.815634 3.943712 20 H 4.251845 3.225959 1.873419 2.265049 3.785136 6 7 8 9 10 6 C 0.000000 7 C 1.530652 0.000000 8 O 2.421564 1.222750 0.000000 9 N 2.449419 1.369121 2.267010 0.000000 10 O 3.000801 4.499650 5.344777 5.124381 0.000000 11 H 4.616690 5.744247 5.803980 6.974100 3.820652 12 H 4.028790 4.794908 4.566935 6.129436 4.397166 13 H 2.688697 3.910995 4.190903 5.047674 2.796369 14 H 2.134640 2.527969 2.399746 3.841973 3.899755 15 H 2.183850 3.035476 3.479052 3.987120 2.866912 16 H 1.099627 2.105821 2.817922 2.949586 3.151834 17 H 1.093784 2.186914 3.295524 2.556675 2.574710 18 H 3.372795 2.039439 2.483118 1.011276 6.117597 19 H 2.634182 2.088798 3.169355 1.008758 4.820563 20 H 3.941098 5.426446 6.309049 5.952436 0.976601 11 12 13 14 15 11 H 0.000000 12 H 1.648813 0.000000 13 H 2.500179 2.402697 0.000000 14 H 3.519846 2.394068 2.592264 0.000000 15 H 3.651273 3.236671 3.049176 1.755164 0.000000 16 H 4.625654 4.102056 2.295037 2.659396 3.054201 17 H 5.110343 4.803540 3.288379 3.026604 2.424205 18 H 7.768997 6.788096 5.901013 4.457915 4.750199 19 H 7.197141 6.556476 5.279427 4.329684 4.079700 20 H 4.301872 5.134691 3.571607 4.848151 3.721976 16 17 18 19 20 16 H 0.000000 17 H 1.758094 0.000000 18 H 3.841265 3.554957 0.000000 19 H 3.176604 2.300654 1.726842 0.000000 20 H 4.038097 3.399888 6.951288 5.546383 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.919897 1.835081 -0.200844 2 6 0 1.234250 0.634521 0.269459 3 6 0 2.185717 -0.535634 0.045654 4 8 0 3.393027 -0.444702 0.018054 5 6 0 -0.131922 0.513585 -0.430171 6 6 0 -1.139271 -0.434878 0.237563 7 6 0 -2.580948 0.046569 0.056808 8 8 0 -2.897865 1.225778 0.121211 9 7 0 -3.512538 -0.946302 -0.087549 10 8 0 1.551409 -1.730378 -0.056933 11 1 0 2.872532 1.848248 0.156267 12 1 0 1.437749 2.660588 0.146943 13 1 0 1.058443 0.625515 1.366596 14 1 0 -0.581095 1.512742 -0.434675 15 1 0 0.030563 0.240946 -1.478232 16 1 0 -0.972226 -0.443036 1.324397 17 1 0 -1.009158 -1.465297 -0.105467 18 1 0 -4.468850 -0.660869 -0.250875 19 1 0 -3.258141 -1.888861 -0.341436 20 1 0 2.259145 -2.401991 -0.099316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7345113 0.6209727 0.5175241 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.9199310956 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.743983849 A.U. after 10 cycles Convg = 0.6373D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001190219 RMS 0.000430156 Step number 38 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.35D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -8.06572 0.00037 0.00159 0.00395 0.00419 Eigenvalues --- 0.00636 0.01307 0.03022 0.03550 0.04184 Eigenvalues --- 0.04244 0.04304 0.04568 0.04859 0.05303 Eigenvalues --- 0.05441 0.05666 0.07131 0.08705 0.09250 Eigenvalues --- 0.10510 0.12835 0.14697 0.15849 0.16064 Eigenvalues --- 0.16184 0.17805 0.19793 0.19937 0.22629 Eigenvalues --- 0.23215 0.24510 0.27134 0.27850 0.28334 Eigenvalues --- 0.29893 0.32139 0.34007 0.34323 0.34498 Eigenvalues --- 0.34814 0.35004 0.37324 0.38265 0.40858 Eigenvalues --- 0.43923 0.44118 0.49697 0.61122 0.61380 Eigenvalues --- 0.64670 0.71403 0.93802 1.021151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 8.065716 Eigenvector: 1 R1 0.01483 R2 0.00192 R3 0.00177 R4 -0.11468 R5 -0.02752 R6 0.03690 R7 -0.00206 R8 -0.06566 R9 0.04211 R10 0.00008 R11 -0.08502 R12 0.06699 R13 -0.00732 R14 0.00481 R15 -0.05932 R16 -0.02506 R17 0.01539 R18 -0.00770 R19 0.06096 A1 -0.00798 A2 -0.05297 A3 0.01543 A4 -0.14917 A5 0.04239 A6 -0.02389 A7 0.13558 A8 -0.00735 A9 0.00132 A10 0.03350 A11 -0.02711 A12 -0.00764 A13 0.06442 A14 0.01549 A15 -0.10914 A16 -0.10134 A17 0.14102 A18 -0.02093 A19 0.14113 A20 0.00415 A21 -0.15899 A22 -0.25186 A23 0.13564 A24 0.12270 A25 0.12994 A26 0.01453 A27 -0.15689 A28 -0.09148 A29 0.26468 A30 -0.17118 A31 0.00385 D1 -0.01073 D2 -0.10693 D3 -0.12296 D4 0.00716 D5 -0.08905 D6 -0.10508 D7 -0.01678 D8 -0.04255 D9 0.01489 D10 -0.01088 D11 0.08274 D12 0.05697 D13 0.11674 D14 0.03919 D15 -0.03138 D16 0.18539 D17 0.10783 D18 0.03727 D19 0.11482 D20 0.03726 D21 -0.03330 D22 0.26130 D23 0.23777 D24 -0.24697 D25 -0.02352 D26 -0.08097 D27 -0.23351 D28 -0.01006 D29 -0.06751 D30 -0.22481 D31 -0.00136 D32 -0.05881 D33 -0.11914 D34 0.06437 D35 -0.19217 D36 -0.00866 D37 -0.12435 D38 0.05916 D39 -0.14625 D40 -0.17921 D41 0.02138 D42 -0.01158 Cosine: 0.373 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.77622 -0.78259 -0.00709 0.01712 0.01469 DIIS coeff's: -0.08685 0.06849 Cosine: 0.962 > 0.500 Length: 1.064 GDIIS step was calculated using 7 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.00644046 RMS(Int)= 0.00001964 Iteration 2 RMS(Cart)= 0.00002956 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75967 0.00000 0.00015 0.00019 0.00034 2.76002 R2 1.92271 0.00002 0.00007 0.00006 0.00013 1.92284 R3 1.92240 -0.00003 -0.00001 -0.00003 -0.00005 1.92236 R4 2.88122 0.00054 0.00017 -0.00004 0.00013 2.88135 R5 2.90952 0.00019 0.00043 -0.00024 0.00019 2.90971 R6 2.09981 -0.00015 0.00005 -0.00010 -0.00005 2.09976 R7 2.28854 0.00022 0.00026 0.00011 0.00037 2.28891 R8 2.56355 -0.00005 -0.00064 -0.00028 -0.00092 2.56262 R9 2.90318 -0.00014 -0.00009 -0.00013 -0.00022 2.90295 R10 2.07017 0.00000 -0.00003 0.00004 0.00000 2.07017 R11 2.06937 0.00028 -0.00010 -0.00013 -0.00023 2.06914 R12 2.89251 -0.00020 -0.00000 0.00004 0.00004 2.89255 R13 2.07799 0.00005 -0.00010 0.00026 0.00016 2.07815 R14 2.06695 -0.00009 0.00011 -0.00018 -0.00007 2.06688 R15 2.31066 0.00028 0.00007 -0.00007 -0.00001 2.31066 R16 2.58726 0.00031 -0.00013 0.00042 0.00028 2.58755 R17 1.91104 0.00001 -0.00001 0.00003 0.00002 1.91105 R18 1.90628 0.00013 -0.00003 0.00012 0.00009 1.90637 R19 1.84551 -0.00019 0.00020 -0.00018 0.00002 1.84553 A1 1.91474 -0.00004 -0.00066 -0.00043 -0.00109 1.91365 A2 1.91186 0.00026 0.00011 0.00020 0.00031 1.91217 A3 1.88942 -0.00006 -0.00000 -0.00008 -0.00008 1.88934 A4 1.86573 0.00050 -0.00043 -0.00002 -0.00045 1.86528 A5 1.91223 -0.00016 0.00090 -0.00024 0.00066 1.91289 A6 1.98114 0.00012 -0.00061 0.00004 -0.00057 1.98057 A7 2.01169 -0.00041 -0.00019 0.00028 0.00009 2.01177 A8 1.81054 0.00005 0.00013 0.00022 0.00035 1.81088 A9 1.88351 -0.00008 0.00012 -0.00025 -0.00013 1.88338 A10 2.17467 -0.00024 -0.00045 -0.00012 -0.00057 2.17410 A11 1.97712 0.00027 0.00062 0.00001 0.00063 1.97775 A12 2.13004 -0.00002 -0.00011 0.00013 0.00002 2.13006 A13 2.01840 -0.00013 -0.00037 0.00017 -0.00020 2.01820 A14 1.86926 -0.00010 0.00016 -0.00023 -0.00007 1.86919 A15 1.89948 0.00036 -0.00012 -0.00040 -0.00052 1.89896 A16 1.87132 0.00036 0.00019 0.00002 0.00021 1.87153 A17 1.93860 -0.00056 0.00035 0.00039 0.00074 1.93934 A18 1.85874 0.00011 -0.00020 0.00003 -0.00017 1.85857 A19 1.95204 -0.00047 0.00149 -0.00042 0.00108 1.95311 A20 1.91193 -0.00003 -0.00083 0.00024 -0.00059 1.91134 A21 1.94690 0.00063 -0.00023 0.00025 0.00002 1.94691 A22 1.83603 0.00097 -0.00057 -0.00092 -0.00147 1.83455 A23 1.95123 -0.00060 -0.00003 0.00036 0.00033 1.95156 A24 1.85971 -0.00049 0.00002 0.00046 0.00048 1.86019 A25 2.14270 -0.00047 0.00019 0.00002 0.00022 2.14292 A26 2.01001 -0.00008 0.00031 -0.00048 -0.00016 2.00985 A27 2.12770 0.00061 -0.00059 0.00040 -0.00018 2.12752 A28 2.04406 0.00040 0.00140 -0.00055 0.00085 2.04491 A29 2.13239 -0.00110 0.00137 -0.00039 0.00099 2.13338 A30 2.05055 0.00070 0.00064 -0.00042 0.00022 2.05077 A31 1.84429 0.00008 0.00025 0.00050 0.00076 1.84505 D1 -0.81036 0.00014 0.00493 0.00314 0.00806 -0.80230 D2 -3.00146 0.00043 0.00488 0.00295 0.00783 -2.99362 D3 1.17501 0.00057 0.00450 0.00341 0.00791 1.18291 D4 -2.88206 0.00008 0.00526 0.00337 0.00863 -2.87344 D5 1.21003 0.00036 0.00521 0.00319 0.00840 1.21843 D6 -0.89670 0.00050 0.00483 0.00364 0.00847 -0.88822 D7 0.47003 0.00003 0.00661 -0.00172 0.00489 0.47492 D8 -2.72663 0.00020 0.00772 -0.00129 0.00643 -2.72020 D9 2.59979 -0.00007 0.00731 -0.00185 0.00546 2.60525 D10 -0.59687 0.00009 0.00843 -0.00143 0.00700 -0.58988 D11 -1.62837 -0.00036 0.00744 -0.00186 0.00558 -1.62279 D12 1.45815 -0.00019 0.00856 -0.00144 0.00712 1.46527 D13 -2.83740 -0.00046 0.00421 0.00100 0.00521 -2.83219 D14 -0.75307 -0.00015 0.00433 0.00097 0.00530 -0.74776 D15 1.24991 0.00010 0.00412 0.00069 0.00481 1.25471 D16 1.34122 -0.00070 0.00422 0.00102 0.00524 1.34646 D17 -2.85763 -0.00039 0.00435 0.00099 0.00533 -2.85230 D18 -0.85466 -0.00013 0.00414 0.00070 0.00484 -0.84982 D19 -0.67241 -0.00046 0.00409 0.00075 0.00484 -0.66757 D20 1.41192 -0.00016 0.00422 0.00072 0.00493 1.41685 D21 -2.86829 0.00010 0.00401 0.00043 0.00444 -2.86385 D22 -3.03755 -0.00119 -0.00258 0.00012 -0.00246 -3.04000 D23 0.05057 -0.00104 -0.00151 0.00052 -0.00099 0.04958 D24 2.56981 0.00103 -0.00057 0.00068 0.00010 2.56991 D25 0.54120 0.00014 -0.00026 0.00190 0.00164 0.54285 D26 -1.51350 0.00037 0.00037 0.00103 0.00140 -1.51210 D27 0.48660 0.00098 -0.00068 0.00084 0.00016 0.48677 D28 -1.54200 0.00008 -0.00037 0.00207 0.00170 -1.54030 D29 2.68648 0.00032 0.00027 0.00120 0.00146 2.68794 D30 -1.53761 0.00094 -0.00074 0.00060 -0.00014 -1.53775 D31 2.71698 0.00004 -0.00043 0.00182 0.00139 2.71837 D32 0.66227 0.00027 0.00021 0.00095 0.00115 0.66343 D33 -0.68603 0.00052 0.00184 0.00070 0.00255 -0.68349 D34 2.53416 -0.00023 0.00281 0.00160 0.00441 2.53858 D35 1.38813 0.00082 0.00130 0.00021 0.00152 1.38965 D36 -1.67486 0.00007 0.00227 0.00111 0.00339 -1.67147 D37 -2.88353 0.00051 0.00101 0.00041 0.00141 -2.88212 D38 0.33666 -0.00024 0.00198 0.00131 0.00328 0.33994 D39 -3.09455 0.00060 -0.00377 0.00010 -0.00366 -3.09821 D40 -0.31593 0.00077 0.00710 -0.00423 0.00287 -0.31306 D41 0.12490 -0.00009 -0.00284 0.00101 -0.00183 0.12307 D42 2.90352 0.00008 0.00802 -0.00332 0.00470 2.90822 Item Value Threshold Converged? Maximum Force 0.001190 0.002500 YES RMS Force 0.000430 0.001667 YES Maximum Displacement 0.023703 0.010000 NO RMS Displacement 0.006440 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460537 0.000000 3 C 2.398068 1.524745 0.000000 4 O 2.723342 2.426439 1.211240 0.000000 5 C 2.452108 1.539755 2.588403 3.681514 0.000000 6 C 3.834154 2.603323 3.334910 4.540344 1.536177 7 C 4.850103 3.866718 4.804788 5.997000 2.541116 8 O 4.866340 4.178150 5.383144 6.511962 2.909578 9 N 6.105340 5.016370 5.717706 6.928163 3.700141 10 O 3.585830 2.408449 1.356082 2.246997 2.828264 11 H 1.017522 2.041499 2.478768 2.349126 3.339231 12 H 1.017267 2.040300 3.283161 3.669150 2.726641 13 H 2.158919 1.111144 2.089308 2.898793 2.158182 14 H 2.531335 2.136053 3.475413 4.452971 1.095487 15 H 2.785266 2.157898 2.749172 3.744676 1.094943 16 H 3.982609 2.672140 3.413344 4.559716 2.167419 17 H 4.414346 3.094743 3.333089 4.523746 2.188705 18 H 6.861654 5.873030 6.666056 7.873745 4.499814 19 H 6.383146 5.190017 5.626935 6.820768 3.947346 20 H 4.250756 3.226477 1.873518 2.265389 3.783839 6 7 8 9 10 6 C 0.000000 7 C 1.530674 0.000000 8 O 2.421720 1.222746 0.000000 9 N 2.449434 1.369272 2.267025 0.000000 10 O 3.006559 4.504213 5.348858 5.129423 0.000000 11 H 4.616079 5.744870 5.805585 6.974802 3.815668 12 H 4.029961 4.798041 4.570506 6.133235 4.396813 13 H 2.686710 3.910823 4.193542 5.045336 2.800266 14 H 2.134694 2.529477 2.401120 3.844639 3.898356 15 H 2.184184 3.036897 3.479435 3.991133 2.858030 16 H 1.099712 2.104763 2.817469 2.947041 3.164994 17 H 1.093747 2.187142 3.295664 2.557450 2.578873 18 H 3.373198 2.040097 2.483787 1.011285 6.122588 19 H 2.634676 2.089528 3.170107 1.008805 4.825724 20 H 3.946823 5.431111 6.313175 5.957746 0.976612 11 12 13 14 15 11 H 0.000000 12 H 1.648798 0.000000 13 H 2.501906 2.399926 0.000000 14 H 3.519795 2.399597 2.594265 0.000000 15 H 3.650401 3.245690 3.048347 1.754954 0.000000 16 H 4.624536 4.097823 2.292301 2.658388 3.054341 17 H 5.108974 4.805529 3.284151 3.026838 2.425043 18 H 7.771160 6.793719 5.899616 4.462161 4.755935 19 H 7.198820 6.562087 5.275825 4.334122 4.086926 20 H 4.296633 5.134031 3.575540 4.846745 3.713729 16 17 18 19 20 16 H 0.000000 17 H 1.758451 0.000000 18 H 3.838352 3.556022 0.000000 19 H 3.173234 2.302110 1.727007 0.000000 20 H 4.051309 3.404290 6.956444 5.551798 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.918909 1.835203 -0.198794 2 6 0 1.233684 0.633463 0.269670 3 6 0 2.187115 -0.535210 0.046026 4 8 0 3.394633 -0.442674 0.025058 5 6 0 -0.131799 0.511049 -0.431269 6 6 0 -1.140652 -0.433724 0.239147 7 6 0 -2.582275 0.046864 0.055521 8 8 0 -2.899175 1.226466 0.112287 9 7 0 -3.514351 -0.947013 -0.079936 10 8 0 1.554994 -1.729660 -0.066536 11 1 0 2.873297 1.844244 0.153928 12 1 0 1.440468 2.660047 0.155549 13 1 0 1.056764 0.623929 1.366598 14 1 0 -0.579880 1.510664 -0.440418 15 1 0 0.032321 0.234471 -1.477916 16 1 0 -0.975439 -0.435871 1.326376 17 1 0 -1.010152 -1.465854 -0.098432 18 1 0 -4.471495 -0.663435 -0.241665 19 1 0 -3.261113 -1.892572 -0.323816 20 1 0 2.263256 -2.400656 -0.110138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7363729 0.6203394 0.5171277 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.8454962031 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.743989467 A.U. after 10 cycles Convg = 0.7607D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001139700 RMS 0.000447360 Step number 39 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.74D-01 RLast= 3.14D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -10.99468 0.00038 0.00159 0.00399 0.00432 Eigenvalues --- 0.00608 0.01271 0.03013 0.03547 0.04151 Eigenvalues --- 0.04234 0.04337 0.04580 0.04873 0.05231 Eigenvalues --- 0.05354 0.05657 0.07139 0.08747 0.09272 Eigenvalues --- 0.10314 0.12742 0.14698 0.15873 0.15972 Eigenvalues --- 0.16159 0.17498 0.19859 0.19889 0.22448 Eigenvalues --- 0.23174 0.24285 0.27118 0.27562 0.28428 Eigenvalues --- 0.29938 0.30742 0.33992 0.34307 0.34464 Eigenvalues --- 0.34613 0.35064 0.37265 0.37763 0.40848 Eigenvalues --- 0.43924 0.44103 0.48994 0.61117 0.61365 Eigenvalues --- 0.64390 0.71308 0.93699 1.012421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 10.994678 Eigenvector: 1 R1 0.01865 R2 0.00378 R3 0.00011 R4 -0.10780 R5 -0.01687 R6 0.03732 R7 0.01744 R8 -0.09126 R9 0.04550 R10 0.00128 R11 -0.09234 R12 0.06801 R13 -0.00783 R14 0.00028 R15 -0.05136 R16 -0.00675 R17 0.02179 R18 0.00127 R19 0.06888 A1 -0.01373 A2 -0.04914 A3 0.01620 A4 -0.15870 A5 0.04438 A6 -0.02193 A7 0.14627 A8 -0.00541 A9 -0.00540 A10 0.02572 A11 -0.01200 A12 -0.01468 A13 0.07408 A14 0.01313 A15 -0.11533 A16 -0.10538 A17 0.14137 A18 -0.01887 A19 0.14721 A20 0.00300 A21 -0.16029 A22 -0.25537 A23 0.13420 A24 0.12359 A25 0.13488 A26 0.01315 A27 -0.16053 A28 -0.08909 A29 0.26298 A30 -0.17112 A31 0.01305 D1 -0.00276 D2 -0.10710 D3 -0.11724 D4 0.01525 D5 -0.08908 D6 -0.09923 D7 -0.01983 D8 -0.04043 D9 0.01423 D10 -0.00636 D11 0.08082 D12 0.06023 D13 0.11791 D14 0.03953 D15 -0.03285 D16 0.19000 D17 0.11162 D18 0.03924 D19 0.11531 D20 0.03693 D21 -0.03545 D22 0.25016 D23 0.23156 D24 -0.24521 D25 -0.02021 D26 -0.07730 D27 -0.23189 D28 -0.00688 D29 -0.06398 D30 -0.22348 D31 0.00152 D32 -0.05557 D33 -0.11509 D34 0.06586 D35 -0.18865 D36 -0.00770 D37 -0.12267 D38 0.05828 D39 -0.14337 D40 -0.17305 D41 0.02090 D42 -0.00878 Cosine: 0.452 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.62422 -0.60325 -0.13369 0.07717 0.01925 DIIS coeff's: 0.01620 -0.04426 0.05952 -0.01516 Cosine: 0.759 > 0.500 Length: 1.594 GDIIS step was calculated using 9 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.00349296 RMS(Int)= 0.00000901 Iteration 2 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000712 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76002 -0.00003 0.00021 0.00011 0.00033 2.76034 R2 1.92284 0.00000 0.00007 0.00002 0.00009 1.92293 R3 1.92236 -0.00001 -0.00003 0.00000 -0.00003 1.92233 R4 2.88135 0.00049 -0.00001 -0.00001 -0.00002 2.88133 R5 2.90971 0.00015 0.00027 -0.00007 0.00020 2.90991 R6 2.09976 -0.00015 -0.00001 0.00004 0.00004 2.09980 R7 2.28891 0.00006 0.00029 -0.00000 0.00029 2.28920 R8 2.56262 0.00016 -0.00056 -0.00014 -0.00070 2.56192 R9 2.90295 -0.00017 0.00000 0.00002 0.00002 2.90298 R10 2.07017 -0.00000 0.00001 -0.00004 -0.00003 2.07014 R11 2.06914 0.00035 -0.00025 0.00006 -0.00020 2.06895 R12 2.89255 -0.00024 -0.00002 0.00012 0.00010 2.89266 R13 2.07815 0.00004 0.00011 0.00003 0.00013 2.07829 R14 2.06688 -0.00004 -0.00016 0.00002 -0.00014 2.06674 R15 2.31066 0.00024 0.00005 -0.00006 -0.00001 2.31065 R16 2.58755 0.00010 0.00035 -0.00004 0.00030 2.58785 R17 1.91105 -0.00003 0.00008 0.00006 0.00014 1.91119 R18 1.90637 0.00006 0.00014 0.00001 0.00015 1.90652 R19 1.84553 -0.00021 0.00002 0.00007 0.00009 1.84562 A1 1.91365 0.00002 -0.00060 -0.00007 -0.00066 1.91298 A2 1.91217 0.00023 0.00020 -0.00013 0.00007 1.91224 A3 1.88934 -0.00007 0.00001 -0.00013 -0.00012 1.88922 A4 1.86528 0.00059 -0.00035 -0.00006 -0.00041 1.86487 A5 1.91289 -0.00019 0.00022 0.00013 0.00035 1.91324 A6 1.98057 0.00012 -0.00023 -0.00013 -0.00035 1.98022 A7 2.01177 -0.00050 0.00040 0.00023 0.00063 2.01240 A8 1.81088 0.00002 0.00014 -0.00014 0.00000 1.81088 A9 1.88338 -0.00003 -0.00019 -0.00005 -0.00024 1.88314 A10 2.17410 -0.00018 -0.00033 -0.00018 -0.00050 2.17360 A11 1.97775 0.00014 0.00038 -0.00000 0.00037 1.97812 A12 2.13006 0.00004 -0.00002 0.00019 0.00017 2.13023 A13 2.01820 -0.00022 0.00005 0.00002 0.00008 2.01828 A14 1.86919 -0.00008 -0.00012 0.00001 -0.00011 1.86909 A15 1.89896 0.00046 -0.00016 0.00014 -0.00002 1.89894 A16 1.87153 0.00042 0.00007 -0.00013 -0.00006 1.87147 A17 1.93934 -0.00064 0.00015 -0.00007 0.00007 1.93941 A18 1.85857 0.00010 -0.00001 0.00003 0.00002 1.85859 A19 1.95311 -0.00063 0.00023 -0.00002 0.00021 1.95333 A20 1.91134 0.00001 -0.00060 0.00022 -0.00037 1.91097 A21 1.94691 0.00069 0.00010 -0.00002 0.00007 1.94699 A22 1.83455 0.00107 -0.00108 0.00004 -0.00102 1.83353 A23 1.95156 -0.00058 0.00074 -0.00014 0.00060 1.95216 A24 1.86019 -0.00053 0.00051 -0.00008 0.00043 1.86062 A25 2.14292 -0.00051 0.00010 0.00004 0.00014 2.14306 A26 2.00985 -0.00009 0.00003 0.00004 0.00007 2.00992 A27 2.12752 0.00066 -0.00015 -0.00007 -0.00022 2.12729 A28 2.04491 0.00037 -0.00003 -0.00023 -0.00023 2.04468 A29 2.13338 -0.00114 0.00017 -0.00006 0.00015 2.13353 A30 2.05077 0.00076 -0.00026 0.00003 -0.00019 2.05059 A31 1.84505 -0.00002 0.00065 -0.00026 0.00039 1.84544 D1 -0.80230 0.00008 0.00412 -0.00015 0.00397 -0.79833 D2 -2.99362 0.00044 0.00372 -0.00047 0.00324 -2.99038 D3 1.18291 0.00053 0.00396 -0.00042 0.00354 1.18645 D4 -2.87344 0.00001 0.00434 0.00014 0.00448 -2.86896 D5 1.21843 0.00037 0.00394 -0.00019 0.00375 1.22218 D6 -0.88822 0.00046 0.00418 -0.00013 0.00404 -0.88418 D7 0.47492 0.00006 0.00200 0.00115 0.00314 0.47807 D8 -2.72020 0.00018 0.00273 0.00125 0.00398 -2.71622 D9 2.60525 -0.00007 0.00228 0.00142 0.00370 2.60895 D10 -0.58988 0.00005 0.00301 0.00153 0.00454 -0.58534 D11 -1.62279 -0.00036 0.00235 0.00138 0.00373 -1.61906 D12 1.46527 -0.00024 0.00308 0.00149 0.00457 1.46984 D13 -2.83219 -0.00051 0.00270 0.00024 0.00293 -2.82926 D14 -0.74776 -0.00017 0.00273 0.00009 0.00283 -0.74494 D15 1.25471 0.00013 0.00259 0.00020 0.00279 1.25750 D16 1.34646 -0.00079 0.00271 0.00005 0.00276 1.34922 D17 -2.85230 -0.00045 0.00275 -0.00009 0.00266 -2.84964 D18 -0.84982 -0.00015 0.00260 0.00001 0.00262 -0.84721 D19 -0.66757 -0.00050 0.00243 0.00013 0.00256 -0.66501 D20 1.41685 -0.00017 0.00247 -0.00001 0.00245 1.41931 D21 -2.86385 0.00014 0.00232 0.00009 0.00241 -2.86144 D22 -3.04000 -0.00114 -0.00088 0.00013 -0.00075 -3.04075 D23 0.04958 -0.00103 -0.00018 0.00023 0.00004 0.04963 D24 2.56991 0.00107 0.00097 0.00093 0.00190 2.57181 D25 0.54285 0.00011 0.00250 0.00075 0.00326 0.54610 D26 -1.51210 0.00035 0.00220 0.00072 0.00292 -1.50918 D27 0.48677 0.00101 0.00104 0.00099 0.00203 0.48879 D28 -1.54030 0.00006 0.00257 0.00081 0.00339 -1.53691 D29 2.68794 0.00029 0.00227 0.00078 0.00305 2.69099 D30 -1.53775 0.00098 0.00093 0.00108 0.00200 -1.53575 D31 2.71837 0.00003 0.00246 0.00090 0.00336 2.72173 D32 0.66343 0.00027 0.00216 0.00086 0.00302 0.66645 D33 -0.68349 0.00053 0.00016 0.00016 0.00032 -0.68316 D34 2.53858 -0.00030 0.00034 0.00010 0.00045 2.53902 D35 1.38965 0.00085 -0.00107 0.00044 -0.00063 1.38902 D36 -1.67147 0.00003 -0.00089 0.00038 -0.00051 -1.67198 D37 -2.88212 0.00055 -0.00072 0.00031 -0.00041 -2.88253 D38 0.33994 -0.00027 -0.00053 0.00025 -0.00029 0.33965 D39 -3.09821 0.00065 0.00004 -0.00001 0.00003 -3.09818 D40 -0.31306 0.00077 -0.00002 -0.00081 -0.00084 -0.31390 D41 0.12307 -0.00011 0.00021 -0.00008 0.00014 0.12320 D42 2.90822 0.00002 0.00015 -0.00088 -0.00074 2.90748 Item Value Threshold Converged? Maximum Force 0.001140 0.002500 YES RMS Force 0.000447 0.001667 YES Maximum Displacement 0.012688 0.010000 NO RMS Displacement 0.003493 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460709 0.000000 3 C 2.397833 1.524735 0.000000 4 O 2.723185 2.426245 1.211393 0.000000 5 C 2.452637 1.539860 2.588999 3.682696 0.000000 6 C 3.834206 2.603486 3.337229 4.542556 1.536188 7 C 4.850507 3.867571 4.806872 5.999098 2.541353 8 O 4.866923 4.179845 5.385463 6.514090 2.909938 9 N 6.106040 5.016989 5.719738 6.930474 3.700633 10 O 3.584745 2.408433 1.355709 2.246901 2.827845 11 H 1.017568 2.041229 2.476258 2.345510 3.339231 12 H 1.017252 2.040488 3.282499 3.667368 2.729057 13 H 2.158842 1.111164 2.089315 2.897228 2.158106 14 H 2.530733 2.136053 3.475438 4.453135 1.095471 15 H 2.787107 2.157902 2.748888 3.746495 1.094840 16 H 3.981736 2.672855 3.418262 4.563398 2.167207 17 H 4.414338 3.093579 3.334024 4.525269 2.188709 18 H 6.862354 5.873800 6.667973 7.875955 4.500244 19 H 6.384168 5.190425 5.628862 6.823301 3.948032 20 H 4.249961 3.226661 1.873498 2.265656 3.783781 6 7 8 9 10 6 C 0.000000 7 C 1.530728 0.000000 8 O 2.421859 1.222741 0.000000 9 N 2.449669 1.369433 2.267023 0.000000 10 O 3.010846 4.507467 5.352027 5.132659 0.000000 11 H 4.615964 5.745595 5.807286 6.975363 3.812781 12 H 4.030419 4.799933 4.573177 6.135330 4.396399 13 H 2.685809 3.911856 4.196670 5.045435 2.802495 14 H 2.134647 2.530277 2.402001 3.845893 3.897945 15 H 2.184169 3.036178 3.478277 3.991005 2.853701 16 H 1.099781 2.104071 2.816549 2.946763 3.175331 17 H 1.093672 2.187559 3.296061 2.558214 2.581230 18 H 3.373398 2.040164 2.483548 1.011360 6.125438 19 H 2.635237 2.089826 3.170213 1.008885 4.828564 20 H 3.951101 5.434474 6.316407 5.961192 0.976661 11 12 13 14 15 11 H 0.000000 12 H 1.648752 0.000000 13 H 2.502575 2.398564 0.000000 14 H 3.519655 2.402043 2.595121 0.000000 15 H 3.650606 3.250322 3.047972 1.754870 0.000000 16 H 4.624484 4.095134 2.291592 2.656733 3.054631 17 H 5.107743 4.805951 3.280672 3.027237 2.425912 18 H 7.771944 6.796224 5.900326 4.463457 4.755487 19 H 7.199136 6.564331 5.275053 4.335566 4.087291 20 H 4.293619 5.133479 3.577497 4.846481 3.710274 16 17 18 19 20 16 H 0.000000 17 H 1.758727 0.000000 18 H 3.837900 3.556857 0.000000 19 H 3.173865 2.303261 1.727041 0.000000 20 H 4.061563 3.406930 6.959487 5.554921 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.918380 1.835068 -0.198576 2 6 0 1.233619 0.632756 0.269632 3 6 0 2.188224 -0.534948 0.045992 4 8 0 3.395855 -0.441160 0.028570 5 6 0 -0.132197 0.509684 -0.430773 6 6 0 -1.141678 -0.432768 0.241988 7 6 0 -2.583302 0.046833 0.055363 8 8 0 -2.900651 1.226532 0.107309 9 7 0 -3.515271 -0.947798 -0.076880 10 8 0 1.557552 -1.729222 -0.071946 11 1 0 2.873739 1.842183 0.151689 12 1 0 1.441889 2.659576 0.159115 13 1 0 1.056897 0.623196 1.366612 14 1 0 -0.579503 1.509607 -0.442013 15 1 0 0.031505 0.230711 -1.476742 16 1 0 -0.978153 -0.429700 1.329540 17 1 0 -1.010172 -1.466201 -0.090939 18 1 0 -4.472327 -0.664733 -0.240487 19 1 0 -3.261937 -1.894242 -0.317537 20 1 0 2.266245 -2.399822 -0.115725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7376067 0.6198457 0.5168314 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.7833848656 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) SCF Done: E(RB+HF-LYP) = -531.743992970 A.U. after 8 cycles Convg = 0.8813D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001166143 RMS 0.000465138 Step number 40 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.18D-01 RLast= 1.81D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -77.52311 0.00036 0.00160 0.00366 0.00463 Eigenvalues --- 0.00568 0.01235 0.03028 0.03546 0.04113 Eigenvalues --- 0.04263 0.04351 0.04575 0.04887 0.05203 Eigenvalues --- 0.05352 0.05666 0.07142 0.08772 0.09293 Eigenvalues --- 0.10139 0.12599 0.14670 0.15749 0.15982 Eigenvalues --- 0.16167 0.17480 0.19776 0.19963 0.22473 Eigenvalues --- 0.23321 0.24040 0.27153 0.27535 0.28570 Eigenvalues --- 0.29725 0.30065 0.33993 0.34306 0.34455 Eigenvalues --- 0.34630 0.35079 0.37374 0.37880 0.40851 Eigenvalues --- 0.43925 0.44093 0.48521 0.61068 0.61343 Eigenvalues --- 0.63957 0.71022 0.93816 1.019541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 77.523112 Eigenvector: 1 R1 -0.02979 R2 -0.00800 R3 0.00341 R4 0.09788 R5 -0.00499 R6 -0.03985 R7 -0.05874 R8 0.14403 R9 -0.05352 R10 -0.00164 R11 0.10613 R12 -0.07658 R13 0.00382 R14 0.01251 R15 0.03519 R16 -0.02039 R17 -0.03909 R18 -0.02118 R19 -0.08821 A1 0.02306 A2 0.04298 A3 -0.01703 A4 0.17888 A5 -0.04276 A6 0.01442 A7 -0.17657 A8 0.00558 A9 0.01989 A10 -0.00651 A11 -0.01319 A12 0.02023 A13 -0.09857 A14 -0.00519 A15 0.12183 A16 0.11297 A17 -0.13149 A18 0.01250 A19 -0.14612 A20 -0.00634 A21 0.15838 A22 0.25822 A23 -0.13495 A24 -0.12124 A25 -0.14506 A26 -0.00921 A27 0.16570 A28 0.09068 A29 -0.25648 A30 0.16335 A31 -0.02472 D1 -0.01546 D2 0.11194 D3 0.10740 D4 -0.03431 D5 0.09309 D6 0.08855 D7 0.02513 D8 0.03702 D9 -0.01148 D10 0.00040 D11 -0.07619 D12 -0.06431 D13 -0.11615 D14 -0.03763 D15 0.03463 D16 -0.19474 D17 -0.11621 D18 -0.04396 D19 -0.11241 D20 -0.03388 D21 0.03837 D22 -0.23041 D23 -0.21974 D24 0.24048 D25 0.01335 D26 0.07083 D27 0.22685 D28 -0.00028 D29 0.05720 D30 0.21638 D31 -0.01075 D32 0.04673 D33 0.10357 D34 -0.06270 D35 0.17546 D36 0.00919 D37 0.11373 D38 -0.05254 D39 0.13249 D40 0.16168 D41 -0.01641 D42 0.01278 Cosine: 0.447 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.66529 -1.67540 -0.16869 0.18033 -0.04672 DIIS coeff's: 0.02256 -0.00387 0.05132 -0.03180 0.00698 Cosine: 0.788 > 0.500 Length: 1.661 GDIIS step was calculated using 10 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.00749298 RMS(Int)= 0.00002268 Iteration 2 RMS(Cart)= 0.00004498 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76034 -0.00007 0.00053 -0.00000 0.00053 2.76087 R2 1.92293 -0.00002 0.00014 -0.00001 0.00013 1.92305 R3 1.92233 0.00000 -0.00005 0.00003 -0.00002 1.92231 R4 2.88133 0.00048 -0.00008 0.00003 -0.00005 2.88128 R5 2.90991 0.00006 0.00027 -0.00006 0.00021 2.91013 R6 2.09980 -0.00016 0.00004 0.00007 0.00010 2.09990 R7 2.28920 -0.00009 0.00043 -0.00004 0.00040 2.28960 R8 2.56192 0.00034 -0.00107 -0.00007 -0.00115 2.56077 R9 2.90298 -0.00022 0.00019 -0.00015 0.00005 2.90302 R10 2.07014 -0.00000 -0.00001 0.00002 0.00001 2.07015 R11 2.06895 0.00041 -0.00032 0.00000 -0.00031 2.06863 R12 2.89266 -0.00029 0.00004 0.00005 0.00009 2.89275 R13 2.07829 0.00003 0.00013 -0.00007 0.00006 2.07834 R14 2.06674 0.00001 -0.00026 0.00008 -0.00018 2.06656 R15 2.31065 0.00021 -0.00004 -0.00002 -0.00005 2.31059 R16 2.58785 -0.00001 0.00059 -0.00004 0.00055 2.58841 R17 1.91119 -0.00009 0.00024 0.00005 0.00028 1.91148 R18 1.90652 -0.00000 0.00027 0.00001 0.00028 1.90680 R19 1.84562 -0.00026 0.00012 0.00015 0.00026 1.84588 A1 1.91298 0.00005 -0.00101 -0.00009 -0.00110 1.91188 A2 1.91224 0.00022 0.00010 -0.00005 0.00005 1.91229 A3 1.88922 -0.00007 -0.00024 0.00000 -0.00023 1.88899 A4 1.86487 0.00070 -0.00062 -0.00001 -0.00063 1.86424 A5 1.91324 -0.00021 0.00041 -0.00003 0.00038 1.91362 A6 1.98022 0.00010 -0.00043 -0.00002 -0.00045 1.97977 A7 2.01240 -0.00063 0.00106 0.00007 0.00113 2.01353 A8 1.81088 0.00002 0.00001 -0.00010 -0.00009 1.81079 A9 1.88314 0.00002 -0.00045 0.00009 -0.00036 1.88278 A10 2.17360 -0.00011 -0.00081 0.00009 -0.00072 2.17288 A11 1.97812 0.00007 0.00052 0.00013 0.00065 1.97877 A12 2.13023 0.00004 0.00034 -0.00022 0.00012 2.13035 A13 2.01828 -0.00033 0.00008 -0.00007 0.00001 2.01829 A14 1.86909 -0.00006 -0.00029 0.00020 -0.00009 1.86900 A15 1.89894 0.00052 0.00003 0.00009 0.00012 1.89906 A16 1.87147 0.00047 0.00005 -0.00004 0.00000 1.87147 A17 1.93941 -0.00063 0.00008 -0.00003 0.00005 1.93947 A18 1.85859 0.00008 0.00003 -0.00015 -0.00012 1.85847 A19 1.95333 -0.00067 -0.00026 0.00000 -0.00025 1.95308 A20 1.91097 0.00001 -0.00046 0.00003 -0.00044 1.91054 A21 1.94699 0.00072 0.00001 -0.00007 -0.00006 1.94693 A22 1.83353 0.00114 -0.00147 0.00010 -0.00137 1.83216 A23 1.95216 -0.00060 0.00102 -0.00006 0.00097 1.95313 A24 1.86062 -0.00056 0.00109 0.00001 0.00110 1.86173 A25 2.14306 -0.00056 0.00018 0.00006 0.00025 2.14331 A26 2.00992 -0.00012 0.00006 -0.00009 -0.00002 2.00990 A27 2.12729 0.00073 -0.00020 0.00001 -0.00018 2.12711 A28 2.04468 0.00038 -0.00073 -0.00027 -0.00097 2.04372 A29 2.13353 -0.00117 -0.00007 0.00004 -0.00000 2.13353 A30 2.05059 0.00077 -0.00050 -0.00016 -0.00062 2.04997 A31 1.84544 -0.00006 0.00065 0.00006 0.00070 1.84614 D1 -0.79833 0.00002 0.00587 -0.00029 0.00558 -0.79275 D2 -2.99038 0.00047 0.00471 -0.00035 0.00436 -2.98602 D3 1.18645 0.00052 0.00527 -0.00042 0.00485 1.19130 D4 -2.86896 -0.00006 0.00670 -0.00021 0.00649 -2.86247 D5 1.22218 0.00039 0.00554 -0.00027 0.00527 1.22744 D6 -0.88418 0.00045 0.00611 -0.00034 0.00576 -0.87842 D7 0.47807 0.00009 0.00395 0.00063 0.00459 0.48265 D8 -2.71622 0.00018 0.00516 0.00055 0.00571 -2.71051 D9 2.60895 -0.00006 0.00471 0.00063 0.00534 2.61429 D10 -0.58534 0.00003 0.00592 0.00055 0.00647 -0.57887 D11 -1.61906 -0.00036 0.00473 0.00071 0.00544 -1.61362 D12 1.46984 -0.00027 0.00594 0.00063 0.00657 1.47641 D13 -2.82926 -0.00053 0.00482 0.00026 0.00508 -2.82418 D14 -0.74494 -0.00018 0.00472 0.00031 0.00503 -0.73991 D15 1.25750 0.00015 0.00462 0.00028 0.00490 1.26240 D16 1.34922 -0.00085 0.00458 0.00025 0.00483 1.35405 D17 -2.84964 -0.00050 0.00449 0.00029 0.00478 -2.84487 D18 -0.84721 -0.00017 0.00438 0.00027 0.00465 -0.84256 D19 -0.66501 -0.00052 0.00425 0.00027 0.00453 -0.66049 D20 1.41931 -0.00016 0.00416 0.00032 0.00447 1.42378 D21 -2.86144 0.00016 0.00406 0.00029 0.00435 -2.85709 D22 -3.04075 -0.00112 -0.00069 0.00016 -0.00053 -3.04129 D23 0.04963 -0.00103 0.00044 0.00009 0.00053 0.05016 D24 2.57181 0.00111 0.00640 0.00085 0.00726 2.57906 D25 0.54610 0.00010 0.00864 0.00071 0.00936 0.55546 D26 -1.50918 0.00034 0.00759 0.00072 0.00830 -1.50088 D27 0.48879 0.00104 0.00668 0.00068 0.00736 0.49615 D28 -1.53691 0.00003 0.00892 0.00054 0.00946 -1.52745 D29 2.69099 0.00028 0.00787 0.00054 0.00841 2.69940 D30 -1.53575 0.00101 0.00658 0.00089 0.00747 -1.52828 D31 2.72173 0.00000 0.00881 0.00076 0.00957 2.73130 D32 0.66645 0.00025 0.00776 0.00076 0.00852 0.67496 D33 -0.68316 0.00051 -0.00935 0.00013 -0.00922 -0.69238 D34 2.53902 -0.00031 -0.01031 0.00037 -0.00994 2.52908 D35 1.38902 0.00086 -0.01093 0.00022 -0.01070 1.37831 D36 -1.67198 0.00004 -0.01188 0.00046 -0.01142 -1.68340 D37 -2.88253 0.00055 -0.00998 0.00027 -0.00971 -2.89224 D38 0.33965 -0.00027 -0.01093 0.00050 -0.01043 0.32922 D39 -3.09818 0.00065 0.00217 0.00019 0.00236 -3.09582 D40 -0.31390 0.00077 -0.00168 -0.00108 -0.00277 -0.31667 D41 0.12320 -0.00010 0.00120 0.00042 0.00163 0.12483 D42 2.90748 0.00002 -0.00265 -0.00085 -0.00351 2.90398 Item Value Threshold Converged? Maximum Force 0.001166 0.002500 YES RMS Force 0.000465 0.001667 YES Maximum Displacement 0.035239 0.010000 NO RMS Displacement 0.007492 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460990 0.000000 3 C 2.397475 1.524708 0.000000 4 O 2.722940 2.425952 1.211603 0.000000 5 C 2.453283 1.539972 2.589998 3.684497 0.000000 6 C 3.834018 2.603610 3.341124 4.546215 1.536213 7 C 4.851514 3.869565 4.810091 6.002344 2.541199 8 O 4.871296 4.185321 5.391287 6.519842 2.912871 9 N 6.105255 5.017082 5.720310 6.931322 3.698070 10 O 3.583157 2.408429 1.355103 2.246616 2.827643 11 H 1.017635 2.040769 2.472552 2.340264 3.339087 12 H 1.017242 2.040763 3.281499 3.664735 2.732314 13 H 2.158818 1.111218 2.089258 2.894872 2.157973 14 H 2.529408 2.136088 3.475499 4.453243 1.095477 15 H 2.790158 2.157963 2.748480 3.749252 1.094673 16 H 3.980439 2.675158 3.429290 4.572446 2.166931 17 H 4.412972 3.089808 3.333388 4.525480 2.188616 18 H 6.861214 5.874021 6.668069 7.876281 4.497142 19 H 6.380522 5.187658 5.626489 6.821410 3.943084 20 H 4.248926 3.227026 1.873551 2.265998 3.784235 6 7 8 9 10 6 C 0.000000 7 C 1.530776 0.000000 8 O 2.422041 1.222712 0.000000 9 N 2.449939 1.369726 2.267145 0.000000 10 O 3.018290 4.512143 5.358404 5.134295 0.000000 11 H 4.615522 5.747282 5.813202 6.974974 3.808453 12 H 4.030427 4.803615 4.580879 6.138138 4.395788 13 H 2.684077 3.915605 4.204329 5.048683 2.805661 14 H 2.134676 2.532062 2.407243 3.846194 3.897720 15 H 2.184104 3.032377 3.478218 3.982324 2.847333 16 H 1.099812 2.103078 2.811526 2.951079 3.196007 17 H 1.093577 2.188218 3.297400 2.557673 2.583207 18 H 3.373413 2.039964 2.482890 1.011511 6.126148 19 H 2.635970 2.090217 3.170249 1.009034 4.827205 20 H 3.958608 5.439278 6.322843 5.962880 0.976799 11 12 13 14 15 11 H 0.000000 12 H 1.648659 0.000000 13 H 2.503427 2.396682 0.000000 14 H 3.519002 2.405105 2.596791 0.000000 15 H 3.651263 3.257367 3.047384 1.754664 0.000000 16 H 4.624912 4.089573 2.291293 2.652599 3.055659 17 H 5.104072 4.805050 3.272257 3.028426 2.428084 18 H 7.771681 6.799577 5.905007 4.463287 4.745268 19 H 7.195164 6.564336 5.275660 4.333504 4.075165 20 H 4.289216 5.132761 3.580181 4.846556 3.705495 16 17 18 19 20 16 H 0.000000 17 H 1.759399 0.000000 18 H 3.841349 3.556706 0.000000 19 H 3.182401 2.302934 1.726971 0.000000 20 H 4.082343 3.409522 6.960128 5.553715 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.917611 1.834554 -0.202237 2 6 0 1.234059 0.632358 0.268903 3 6 0 2.189818 -0.534469 0.045798 4 8 0 3.397576 -0.439104 0.031398 5 6 0 -0.133434 0.507616 -0.428173 6 6 0 -1.143272 -0.429148 0.252011 7 6 0 -2.585025 0.046678 0.056523 8 8 0 -2.905736 1.225609 0.104409 9 7 0 -3.513949 -0.950643 -0.079861 10 8 0 1.561063 -1.728608 -0.076690 11 1 0 2.874852 1.839300 0.143085 12 1 0 1.444665 2.659280 0.159606 13 1 0 1.059476 0.624675 1.366294 14 1 0 -0.578961 1.508274 -0.444259 15 1 0 0.027596 0.222510 -1.472727 16 1 0 -0.983523 -0.412383 1.340030 17 1 0 -1.008738 -1.465902 -0.068852 18 1 0 -4.470262 -0.669228 -0.251398 19 1 0 -3.257075 -1.896366 -0.320221 20 1 0 2.270237 -2.398919 -0.120189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7386163 0.6190951 0.5164299 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.6832844201 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.743996118 A.U. after 10 cycles Convg = 0.6998D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001241637 RMS 0.000500665 Step number 41 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.65D-01 RLast= 4.35D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00041 0.00152 0.00339 0.00455 0.00562 Eigenvalues --- 0.01245 0.03036 0.03544 0.04126 0.04262 Eigenvalues --- 0.04318 0.04556 0.04882 0.05218 0.05362 Eigenvalues --- 0.05672 0.07144 0.08783 0.09267 0.09968 Eigenvalues --- 0.12498 0.14620 0.15651 0.16009 0.16168 Eigenvalues --- 0.17503 0.19673 0.19950 0.22375 0.23199 Eigenvalues --- 0.23827 0.27168 0.27292 0.28494 0.29439 Eigenvalues --- 0.30016 0.33990 0.34305 0.34455 0.34661 Eigenvalues --- 0.35062 0.37353 0.37935 0.40822 0.43927 Eigenvalues --- 0.44092 0.48408 0.60869 0.61358 0.63808 Eigenvalues --- 0.70712 0.93873 1.02508 30.644181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.389 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.62786 -0.64130 -0.42205 0.26644 0.11604 DIIS coeff's: 0.03590 -0.00236 0.00603 -0.02028 0.08728 DIIS coeff's: -0.37554 0.41901 -0.13601 0.05662 -0.01765 Cosine: 0.527 > 0.500 Length: 2.961 GDIIS step was calculated using 15 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.01363807 RMS(Int)= 0.00007766 Iteration 2 RMS(Cart)= 0.00013066 RMS(Int)= 0.00000938 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76087 -0.00013 0.00018 -0.00002 0.00016 2.76104 R2 1.92305 -0.00004 0.00000 0.00001 0.00001 1.92306 R3 1.92231 0.00002 -0.00000 0.00000 -0.00000 1.92231 R4 2.88128 0.00048 -0.00014 0.00007 -0.00007 2.88121 R5 2.91013 -0.00004 0.00017 -0.00006 0.00011 2.91023 R6 2.09990 -0.00018 0.00006 -0.00001 0.00005 2.09995 R7 2.28960 -0.00029 0.00009 0.00002 0.00011 2.28971 R8 2.56077 0.00066 -0.00027 -0.00004 -0.00031 2.56046 R9 2.90302 -0.00027 0.00027 -0.00001 0.00026 2.90328 R10 2.07015 -0.00001 0.00005 0.00005 0.00010 2.07025 R11 2.06863 0.00053 -0.00009 0.00004 -0.00005 2.06858 R12 2.89275 -0.00036 -0.00014 -0.00000 -0.00014 2.89261 R13 2.07834 0.00002 -0.00015 0.00000 -0.00015 2.07819 R14 2.06656 0.00006 -0.00008 0.00000 -0.00007 2.06649 R15 2.31059 0.00015 -0.00001 0.00000 -0.00001 2.31058 R16 2.58841 -0.00016 0.00037 0.00001 0.00038 2.58879 R17 1.91148 -0.00019 0.00019 -0.00001 0.00018 1.91166 R18 1.90680 -0.00012 0.00021 -0.00004 0.00016 1.90696 R19 1.84588 -0.00039 0.00017 0.00003 0.00019 1.84608 A1 1.91188 0.00012 -0.00007 0.00000 -0.00007 1.91181 A2 1.91229 0.00021 0.00001 0.00004 0.00006 1.91235 A3 1.88899 -0.00008 -0.00009 0.00002 -0.00007 1.88892 A4 1.86424 0.00086 -0.00005 0.00004 -0.00001 1.86423 A5 1.91362 -0.00021 -0.00031 0.00002 -0.00028 1.91334 A6 1.97977 0.00007 0.00017 0.00001 0.00017 1.97994 A7 2.01353 -0.00085 0.00071 -0.00006 0.00065 2.01418 A8 1.81079 0.00002 -0.00015 0.00000 -0.00015 1.81064 A9 1.88278 0.00010 -0.00032 -0.00001 -0.00033 1.88245 A10 2.17288 -0.00003 -0.00016 -0.00001 -0.00018 2.17270 A11 1.97877 -0.00006 0.00007 0.00003 0.00011 1.97888 A12 2.13035 0.00009 0.00008 -0.00002 0.00006 2.13041 A13 2.01829 -0.00047 0.00000 0.00009 0.00009 2.01838 A14 1.86900 -0.00003 -0.00029 -0.00005 -0.00034 1.86866 A15 1.89906 0.00059 0.00044 -0.00004 0.00040 1.89946 A16 1.87147 0.00054 0.00016 0.00015 0.00031 1.87178 A17 1.93947 -0.00064 -0.00028 -0.00006 -0.00034 1.93912 A18 1.85847 0.00006 -0.00005 -0.00010 -0.00015 1.85832 A19 1.95308 -0.00071 -0.00087 -0.00000 -0.00088 1.95220 A20 1.91054 -0.00003 0.00020 0.00003 0.00021 1.91075 A21 1.94693 0.00077 -0.00023 0.00005 -0.00017 1.94676 A22 1.83216 0.00124 -0.00003 -0.00003 -0.00008 1.83208 A23 1.95313 -0.00065 0.00020 0.00001 0.00022 1.95335 A24 1.86173 -0.00059 0.00085 -0.00005 0.00079 1.86252 A25 2.14331 -0.00072 0.00017 0.00001 0.00021 2.14352 A26 2.00990 -0.00002 -0.00010 0.00000 -0.00006 2.00984 A27 2.12711 0.00080 0.00000 -0.00001 0.00003 2.12714 A28 2.04372 0.00043 -0.00149 0.00002 -0.00149 2.04223 A29 2.13353 -0.00123 -0.00088 -0.00003 -0.00094 2.13260 A30 2.04997 0.00079 -0.00069 -0.00006 -0.00078 2.04918 A31 1.84614 -0.00014 0.00023 -0.00008 0.00016 1.84630 D1 -0.79275 -0.00007 0.00058 0.00002 0.00060 -0.79215 D2 -2.98602 0.00054 -0.00007 0.00006 -0.00001 -2.98603 D3 1.19130 0.00051 0.00045 0.00005 0.00050 1.19181 D4 -2.86247 -0.00016 0.00073 -0.00003 0.00070 -2.86177 D5 1.22744 0.00044 0.00008 0.00001 0.00009 1.22753 D6 -0.87842 0.00042 0.00060 0.00000 0.00060 -0.87782 D7 0.48265 0.00012 -0.00194 0.00010 -0.00184 0.48081 D8 -2.71051 0.00017 -0.00207 0.00000 -0.00206 -2.71257 D9 2.61429 -0.00005 -0.00190 0.00012 -0.00179 2.61250 D10 -0.57887 -0.00000 -0.00203 0.00002 -0.00201 -0.58088 D11 -1.61362 -0.00036 -0.00203 0.00007 -0.00196 -1.61558 D12 1.47641 -0.00031 -0.00216 -0.00002 -0.00218 1.47423 D13 -2.82418 -0.00056 0.00091 0.00000 0.00092 -2.82326 D14 -0.73991 -0.00018 0.00091 0.00022 0.00112 -0.73879 D15 1.26240 0.00017 0.00092 0.00006 0.00097 1.26338 D16 1.35405 -0.00094 0.00072 -0.00002 0.00070 1.35474 D17 -2.84487 -0.00056 0.00071 0.00019 0.00090 -2.84397 D18 -0.84256 -0.00021 0.00072 0.00003 0.00075 -0.84180 D19 -0.66049 -0.00054 0.00072 0.00002 0.00074 -0.65975 D20 1.42378 -0.00016 0.00071 0.00024 0.00094 1.42473 D21 -2.85709 0.00019 0.00072 0.00007 0.00079 -2.85630 D22 -3.04129 -0.00110 0.00083 -0.00011 0.00072 -3.04056 D23 0.05016 -0.00106 0.00070 -0.00020 0.00050 0.05066 D24 2.57906 0.00115 0.00928 0.00014 0.00943 2.58850 D25 0.55546 0.00006 0.00975 0.00017 0.00991 0.56537 D26 -1.50088 0.00034 0.00872 0.00019 0.00890 -1.49197 D27 0.49615 0.00109 0.00954 0.00004 0.00958 0.50574 D28 -1.52745 0.00000 0.01001 0.00007 0.01007 -1.51739 D29 2.69940 0.00028 0.00898 0.00008 0.00905 2.70845 D30 -1.52828 0.00104 0.00965 0.00011 0.00976 -1.51852 D31 2.73130 -0.00005 0.01012 0.00013 0.01025 2.74154 D32 0.67496 0.00023 0.00909 0.00015 0.00923 0.68420 D33 -0.69238 0.00050 -0.02434 0.00007 -0.02428 -0.71666 D34 2.52908 -0.00029 -0.02678 0.00002 -0.02675 2.50233 D35 1.37831 0.00084 -0.02460 0.00008 -0.02453 1.35378 D36 -1.68340 0.00005 -0.02704 0.00003 -0.02700 -1.71040 D37 -2.89224 0.00054 -0.02354 0.00001 -0.02353 -2.91578 D38 0.32922 -0.00025 -0.02598 -0.00004 -0.02600 0.30322 D39 -3.09582 0.00062 0.00594 0.00003 0.00598 -3.08984 D40 -0.31667 0.00076 -0.00383 -0.00023 -0.00404 -0.32072 D41 0.12483 -0.00008 0.00357 -0.00003 0.00353 0.12836 D42 2.90398 0.00006 -0.00620 -0.00028 -0.00650 2.89748 Item Value Threshold Converged? Maximum Force 0.001242 0.002500 YES RMS Force 0.000501 0.001667 YES Maximum Displacement 0.057616 0.010000 NO RMS Displacement 0.013642 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461077 0.000000 3 C 2.397504 1.524669 0.000000 4 O 2.722338 2.425855 1.211661 0.000000 5 C 2.453157 1.540030 2.590542 3.684606 0.000000 6 C 3.833994 2.603851 3.342339 4.547444 1.536350 7 C 4.853166 3.871688 4.810716 6.003033 2.540500 8 O 4.881094 4.193056 5.397690 6.526746 2.919908 9 N 6.101106 5.015429 5.714730 6.925463 3.690211 10 O 3.583516 2.408343 1.354937 2.246557 2.829177 11 H 1.017639 2.040800 2.472293 2.339450 3.338995 12 H 1.017241 2.040878 3.281457 3.664144 2.732223 13 H 2.159035 1.111245 2.089122 2.895395 2.157791 14 H 2.528432 2.135917 3.475609 4.452640 1.095528 15 H 2.790769 2.158289 2.749305 3.749462 1.094645 16 H 3.981320 2.678463 3.437440 4.580894 2.167150 17 H 4.410430 3.085841 3.329286 4.521520 2.188588 18 H 6.856001 5.871935 6.661717 7.869403 4.488174 19 H 6.367524 5.179496 5.613885 6.807841 3.927972 20 H 4.249329 3.227063 1.873588 2.266111 3.785819 6 7 8 9 10 6 C 0.000000 7 C 1.530702 0.000000 8 O 2.422106 1.222708 0.000000 9 N 2.449995 1.369928 2.267337 0.000000 10 O 3.020362 4.511909 5.362932 5.126927 0.000000 11 H 4.615643 5.749545 5.822768 6.972472 3.808182 12 H 4.030086 4.806931 4.591592 6.138293 4.395998 13 H 2.683746 3.920641 4.210669 5.056457 2.804449 14 H 2.135068 2.534092 2.418341 3.842466 3.899054 15 H 2.183958 3.026704 3.484331 3.961859 2.849573 16 H 1.099733 2.102894 2.802154 2.962953 3.206234 17 H 1.093538 2.188277 3.299260 2.553866 2.579812 18 H 3.372915 2.039319 2.481945 1.011605 6.118130 19 H 2.635786 2.089950 3.169718 1.009120 4.813999 20 H 3.960898 5.438932 6.327228 5.954888 0.976901 11 12 13 14 15 11 H 0.000000 12 H 1.648618 0.000000 13 H 2.503789 2.396790 0.000000 14 H 3.518123 2.404259 2.596758 0.000000 15 H 3.651819 3.258062 3.047372 1.754586 0.000000 16 H 4.627216 4.087542 2.293661 2.648973 3.057008 17 H 5.100487 4.802683 3.265864 3.029979 2.430185 18 H 7.768465 6.799276 5.913600 4.458181 4.722393 19 H 7.184158 6.556476 5.280519 4.322488 4.043268 20 H 4.288921 5.132958 3.579164 4.847891 3.707847 16 17 18 19 20 16 H 0.000000 17 H 1.759824 0.000000 18 H 3.851618 3.553619 0.000000 19 H 3.201442 2.298324 1.726714 0.000000 20 H 4.093373 3.406571 6.951277 5.539940 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.918088 1.833654 -0.212556 2 6 0 1.235518 0.634046 0.266803 3 6 0 2.189794 -0.534348 0.045834 4 8 0 3.397533 -0.439230 0.024853 5 6 0 -0.134894 0.507609 -0.424337 6 6 0 -1.143563 -0.424257 0.264564 7 6 0 -2.585725 0.046342 0.060223 8 8 0 -2.913327 1.222910 0.118356 9 7 0 -3.507627 -0.954249 -0.099836 10 8 0 1.560320 -1.728951 -0.066158 11 1 0 2.876732 1.839141 0.128854 12 1 0 1.447349 2.660395 0.147559 13 1 0 1.064884 0.631483 1.364866 14 1 0 -0.578722 1.509016 -0.443903 15 1 0 0.021244 0.216825 -1.468039 16 1 0 -0.986487 -0.394484 1.352614 17 1 0 -1.005767 -1.464044 -0.044758 18 1 0 -4.462330 -0.674345 -0.282976 19 1 0 -3.242238 -1.894139 -0.353800 20 1 0 2.269118 -2.399875 -0.108600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7365698 0.6189240 0.5164508 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.6366346086 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.743995221 A.U. after 11 cycles Convg = 0.4262D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001295602 RMS 0.000514313 Step number 42 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.51D-01 RLast= 6.96D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00090 0.00156 0.00300 0.00410 0.00536 Eigenvalues --- 0.01177 0.02992 0.03541 0.04127 0.04268 Eigenvalues --- 0.04321 0.04557 0.04855 0.05225 0.05362 Eigenvalues --- 0.05666 0.07123 0.08778 0.09254 0.10148 Eigenvalues --- 0.12492 0.14630 0.15765 0.15989 0.16173 Eigenvalues --- 0.17553 0.19549 0.19911 0.22213 0.23314 Eigenvalues --- 0.23745 0.27114 0.27358 0.28446 0.29319 Eigenvalues --- 0.30027 0.34011 0.34299 0.34450 0.34658 Eigenvalues --- 0.35009 0.36962 0.37931 0.40730 0.43926 Eigenvalues --- 0.44090 0.48340 0.60587 0.61345 0.63951 Eigenvalues --- 0.71082 0.93895 1.02847 11.659191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.30472 1.03340 -0.33812 Cosine: 0.992 > 0.500 Length: 0.943 GDIIS step was calculated using 3 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.00855386 RMS(Int)= 0.00003931 Iteration 2 RMS(Cart)= 0.00006105 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 2.76104 -0.00017 0.00006 0.00026 0.00032 2.76136 R2 1.92306 -0.00004 0.00004 0.00006 0.00010 1.92316 R3 1.92231 0.00002 -0.00000 0.00006 0.00005 1.92236 R4 2.88121 0.00048 0.00003 -0.00001 0.00003 2.88123 R5 2.91023 -0.00006 -0.00000 -0.00004 -0.00005 2.91019 R6 2.09995 -0.00020 -0.00000 -0.00006 -0.00006 2.09989 R7 2.28971 -0.00037 0.00006 -0.00005 0.00001 2.28971 R8 2.56046 0.00075 -0.00017 0.00006 -0.00011 2.56035 R9 2.90328 -0.00028 -0.00017 -0.00022 -0.00038 2.90290 R10 2.07025 -0.00002 -0.00006 -0.00003 -0.00009 2.07016 R11 2.06858 0.00057 -0.00007 0.00004 -0.00003 2.06855 R12 2.89261 -0.00040 0.00013 0.00071 0.00083 2.89344 R13 2.07819 0.00002 0.00012 0.00022 0.00034 2.07853 R14 2.06649 0.00005 -0.00001 -0.00022 -0.00023 2.06626 R15 2.31058 0.00008 -0.00001 -0.00020 -0.00021 2.31037 R16 2.58879 -0.00014 -0.00008 0.00037 0.00029 2.58908 R17 1.91166 -0.00021 -0.00003 0.00016 0.00013 1.91179 R18 1.90696 -0.00018 -0.00002 0.00008 0.00007 1.90703 R19 1.84608 -0.00048 -0.00005 -0.00017 -0.00021 1.84586 A1 1.91181 0.00013 -0.00032 -0.00008 -0.00040 1.91141 A2 1.91235 0.00019 -0.00002 -0.00022 -0.00024 1.91211 A3 1.88892 -0.00008 -0.00003 -0.00022 -0.00025 1.88867 A4 1.86423 0.00090 -0.00021 -0.00011 -0.00032 1.86391 A5 1.91334 -0.00018 0.00032 -0.00045 -0.00012 1.91322 A6 1.97994 0.00004 -0.00027 -0.00005 -0.00032 1.97962 A7 2.01418 -0.00094 -0.00007 0.00078 0.00072 2.01490 A8 1.81064 0.00005 0.00008 -0.00030 -0.00022 1.81042 A9 1.88245 0.00012 0.00011 0.00015 0.00026 1.88271 A10 2.17270 -0.00001 -0.00012 0.00011 -0.00000 2.17270 A11 1.97888 -0.00009 0.00015 -0.00019 -0.00004 1.97884 A12 2.13041 0.00010 -0.00000 0.00006 0.00005 2.13046 A13 2.01838 -0.00048 -0.00006 0.00071 0.00065 2.01903 A14 1.86866 -0.00003 0.00021 -0.00004 0.00017 1.86882 A15 1.89946 0.00057 -0.00024 0.00012 -0.00012 1.89934 A16 1.87178 0.00053 -0.00021 -0.00040 -0.00062 1.87116 A17 1.93912 -0.00061 0.00026 -0.00034 -0.00009 1.93904 A18 1.85832 0.00007 0.00006 -0.00011 -0.00005 1.85827 A19 1.95220 -0.00077 0.00052 -0.00006 0.00046 1.95267 A20 1.91075 -0.00012 -0.00030 -0.00014 -0.00044 1.91031 A21 1.94676 0.00081 0.00010 0.00046 0.00056 1.94732 A22 1.83208 0.00130 -0.00041 -0.00070 -0.00111 1.83098 A23 1.95335 -0.00060 0.00018 0.00025 0.00043 1.95377 A24 1.86252 -0.00058 -0.00018 0.00011 -0.00006 1.86245 A25 2.14352 -0.00102 -0.00006 -0.00006 -0.00012 2.14340 A26 2.00984 0.00022 0.00004 -0.00006 -0.00003 2.00982 A27 2.12714 0.00084 -0.00008 0.00004 -0.00004 2.12709 A28 2.04223 0.00049 0.00071 -0.00150 -0.00080 2.04143 A29 2.13260 -0.00123 0.00065 -0.00162 -0.00098 2.13162 A30 2.04918 0.00075 0.00033 -0.00132 -0.00099 2.04819 A31 1.84630 -0.00015 0.00013 0.00000 0.00013 1.84643 D1 -0.79215 -0.00010 0.00147 -0.00154 -0.00008 -0.79222 D2 -2.98603 0.00058 0.00148 -0.00215 -0.00067 -2.98670 D3 1.19181 0.00052 0.00129 -0.00199 -0.00070 1.19110 D4 -2.86177 -0.00020 0.00171 -0.00110 0.00061 -2.86116 D5 1.22753 0.00048 0.00172 -0.00171 0.00001 1.22754 D6 -0.87782 0.00043 0.00153 -0.00155 -0.00002 -0.87784 D7 0.48081 0.00012 0.00283 -0.00099 0.00184 0.48265 D8 -2.71257 0.00018 0.00337 -0.00138 0.00198 -2.71059 D9 2.61250 -0.00004 0.00305 -0.00114 0.00191 2.61441 D10 -0.58088 0.00001 0.00359 -0.00153 0.00205 -0.57883 D11 -1.61558 -0.00036 0.00320 -0.00074 0.00246 -1.61311 D12 1.47423 -0.00030 0.00374 -0.00113 0.00260 1.47683 D13 -2.82326 -0.00054 0.00108 -0.00174 -0.00065 -2.82392 D14 -0.73879 -0.00018 0.00092 -0.00183 -0.00091 -0.73970 D15 1.26338 0.00017 0.00098 -0.00192 -0.00094 1.26244 D16 1.35474 -0.00093 0.00115 -0.00179 -0.00064 1.35410 D17 -2.84397 -0.00057 0.00099 -0.00189 -0.00090 -2.84486 D18 -0.84180 -0.00022 0.00105 -0.00197 -0.00093 -0.84273 D19 -0.65975 -0.00052 0.00102 -0.00198 -0.00096 -0.66071 D20 1.42473 -0.00016 0.00086 -0.00207 -0.00122 1.42351 D21 -2.85630 0.00019 0.00092 -0.00216 -0.00124 -2.85754 D22 -3.04056 -0.00111 -0.00068 0.00186 0.00118 -3.03938 D23 0.05066 -0.00106 -0.00017 0.00148 0.00132 0.05198 D24 2.58850 0.00113 -0.00410 0.00219 -0.00191 2.58658 D25 0.56537 0.00006 -0.00373 0.00317 -0.00056 0.56482 D26 -1.49197 0.00036 -0.00338 0.00284 -0.00054 -1.49251 D27 0.50574 0.00108 -0.00417 0.00209 -0.00209 0.50365 D28 -1.51739 0.00001 -0.00380 0.00307 -0.00073 -1.51812 D29 2.70845 0.00031 -0.00345 0.00274 -0.00071 2.70774 D30 -1.51852 0.00101 -0.00426 0.00264 -0.00162 -1.52014 D31 2.74154 -0.00006 -0.00389 0.00362 -0.00027 2.74128 D32 0.68420 0.00024 -0.00354 0.00329 -0.00025 0.68395 D33 -0.71666 0.00056 0.01376 0.00469 0.01845 -0.69821 D34 2.50233 -0.00017 0.01524 0.00585 0.02109 2.52342 D35 1.35378 0.00080 0.01344 0.00406 0.01750 1.37129 D36 -1.71040 0.00007 0.01491 0.00523 0.02014 -1.69027 D37 -2.91578 0.00056 0.01308 0.00392 0.01700 -2.89878 D38 0.30322 -0.00017 0.01455 0.00508 0.01964 0.32286 D39 -3.08984 0.00056 -0.00336 0.00234 -0.00102 -3.09086 D40 -0.32072 0.00076 0.00187 -0.01137 -0.00950 -0.33021 D41 0.12836 -0.00007 -0.00190 0.00350 0.00159 0.12995 D42 2.89748 0.00013 0.00333 -0.01022 -0.00688 2.89060 Item Value Threshold Converged? Maximum Force 0.001296 0.002500 YES RMS Force 0.000514 0.001667 YES Maximum Displacement 0.037795 0.010000 NO RMS Displacement 0.008554 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461246 0.000000 3 C 2.397365 1.524683 0.000000 4 O 2.722456 2.425867 1.211664 0.000000 5 C 2.453167 1.540005 2.591120 3.685447 0.000000 6 C 3.834295 2.604193 3.343161 4.548206 1.536148 7 C 4.853423 3.872054 4.812102 6.004371 2.541096 8 O 4.876361 4.190577 5.395677 6.524387 2.914588 9 N 6.105605 5.018021 5.719918 6.930900 3.696720 10 O 3.582985 2.408276 1.354881 2.246542 2.829318 11 H 1.017692 2.040716 2.471770 2.338942 3.338936 12 H 1.017268 2.040881 3.281222 3.663879 2.732060 13 H 2.158939 1.111214 2.088938 2.894291 2.157944 14 H 2.528858 2.135989 3.476157 4.453504 1.095481 15 H 2.790177 2.158171 2.750331 3.751220 1.094631 16 H 3.981721 2.678484 3.437361 4.580403 2.166783 17 H 4.411166 3.086821 3.331188 4.523518 2.188717 18 H 6.860177 5.874223 6.666632 7.874685 4.493985 19 H 6.376076 5.185183 5.622588 6.817246 3.937709 20 H 4.249009 3.226926 1.873547 2.266236 3.786190 6 7 8 9 10 6 C 0.000000 7 C 1.531144 0.000000 8 O 2.422335 1.222596 0.000000 9 N 2.450481 1.370080 2.267349 0.000000 10 O 3.021397 4.513890 5.361890 5.133246 0.000000 11 H 4.615863 5.749632 5.818910 6.975712 3.807525 12 H 4.030311 4.806655 4.587372 6.140458 4.395652 13 H 2.684946 3.920988 4.212401 5.053625 2.805433 14 H 2.134392 2.533479 2.410609 3.847268 3.899157 15 H 2.183706 3.027988 3.475467 3.975470 2.849685 16 H 1.099913 2.102547 2.808195 2.953800 3.206749 17 H 1.093415 2.188876 3.298336 2.557725 2.582003 18 H 3.373226 2.039028 2.481358 1.011675 6.124098 19 H 2.636645 2.089570 3.168913 1.009156 4.823304 20 H 3.961641 5.440839 6.326164 5.961384 0.976788 11 12 13 14 15 11 H 0.000000 12 H 1.648538 0.000000 13 H 2.503128 2.396462 0.000000 14 H 3.518400 2.404407 2.596513 0.000000 15 H 3.651488 3.257257 3.047522 1.754505 0.000000 16 H 4.627310 4.088068 2.294613 2.648393 3.056680 17 H 5.101351 4.803230 3.267831 3.029502 2.430308 18 H 7.771434 6.801100 5.910700 4.462519 4.734955 19 H 7.191417 6.562298 5.279387 4.330350 4.062038 20 H 4.288359 5.132644 3.579335 4.848217 3.708839 16 17 18 19 20 16 H 0.000000 17 H 1.759828 0.000000 18 H 3.843841 3.556588 0.000000 19 H 3.190921 2.302951 1.726284 0.000000 20 H 4.093053 3.408566 6.957617 5.549532 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.918353 1.834070 -0.204650 2 6 0 1.235324 0.632298 0.269117 3 6 0 2.190605 -0.534676 0.044909 4 8 0 3.398373 -0.439085 0.027889 5 6 0 -0.134316 0.508756 -0.424019 6 6 0 -1.143960 -0.426342 0.258595 7 6 0 -2.586266 0.046425 0.056982 8 8 0 -2.909909 1.224473 0.103862 9 7 0 -3.512528 -0.953274 -0.083589 10 8 0 1.561794 -1.728777 -0.075171 11 1 0 2.876442 1.838195 0.138490 12 1 0 1.447003 2.659157 0.158525 13 1 0 1.063763 0.625496 1.366986 14 1 0 -0.578664 1.509958 -0.439125 15 1 0 0.023120 0.223274 -1.468974 16 1 0 -0.987789 -0.402115 1.347094 17 1 0 -1.006581 -1.464561 -0.055707 18 1 0 -4.467474 -0.671878 -0.263539 19 1 0 -3.251663 -1.895336 -0.334318 20 1 0 2.270689 -2.399416 -0.117895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7383559 0.6186497 0.5161408 170 basis functions, 320 primitive gaussians, 170 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.6049039944 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -531.743999591 A.U. after 10 cycles Convg = 0.8165D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001313099 RMS 0.000527645 Step number 43 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 4.87D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00086 0.00163 0.00304 0.00378 0.00559 Eigenvalues --- 0.01169 0.02976 0.03540 0.04101 0.04298 Eigenvalues --- 0.04394 0.04553 0.04848 0.05242 0.05410 Eigenvalues --- 0.05679 0.07141 0.08776 0.09270 0.10331 Eigenvalues --- 0.12580 0.14677 0.15786 0.16025 0.16174 Eigenvalues --- 0.17666 0.19523 0.19947 0.22445 0.23351 Eigenvalues --- 0.24280 0.27151 0.27556 0.28197 0.29892 Eigenvalues --- 0.30229 0.34026 0.34307 0.34460 0.34780 Eigenvalues --- 0.34988 0.37643 0.38303 0.41160 0.43936 Eigenvalues --- 0.44096 0.48341 0.60355 0.61339 0.63862 Eigenvalues --- 0.71561 0.93855 1.02637 7.481991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.64761 -0.22341 -0.56602 0.14182 Cosine: 0.921 > 0.500 Length: 1.127 GDIIS step was calculated using 4 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.00216954 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76136 -0.00020 0.00020 0.00008 0.00028 2.76164 R2 1.92316 -0.00007 0.00005 -0.00000 0.00005 1.92321 R3 1.92236 0.00001 0.00004 0.00002 0.00005 1.92241 R4 2.88123 0.00046 -0.00001 0.00006 0.00006 2.88129 R5 2.91019 -0.00014 -0.00001 -0.00029 -0.00031 2.90988 R6 2.09989 -0.00017 -0.00003 0.00002 -0.00001 2.09988 R7 2.28971 -0.00037 -0.00001 -0.00008 -0.00008 2.28963 R8 2.56035 0.00080 -0.00004 -0.00004 -0.00008 2.56027 R9 2.90290 -0.00030 -0.00014 -0.00026 -0.00040 2.90250 R10 2.07016 -0.00000 -0.00002 -0.00001 -0.00003 2.07013 R11 2.06855 0.00058 0.00000 0.00019 0.00019 2.06875 R12 2.89344 -0.00057 0.00047 0.00002 0.00049 2.89393 R13 2.07853 -0.00003 0.00015 0.00000 0.00015 2.07868 R14 2.06626 0.00014 -0.00016 0.00006 -0.00009 2.06616 R15 2.31037 0.00020 -0.00013 -0.00003 -0.00016 2.31021 R16 2.58908 -0.00017 0.00027 -0.00021 0.00006 2.58914 R17 1.91179 -0.00024 0.00012 0.00000 0.00012 1.91191 R18 1.90703 -0.00015 0.00007 -0.00004 0.00003 1.90706 R19 1.84586 -0.00038 -0.00009 0.00007 -0.00002 1.84584 A1 1.91141 0.00015 -0.00013 -0.00009 -0.00022 1.91119 A2 1.91211 0.00021 -0.00014 -0.00003 -0.00017 1.91194 A3 1.88867 -0.00008 -0.00016 -0.00004 -0.00020 1.88847 A4 1.86391 0.00096 -0.00012 0.00019 0.00007 1.86398 A5 1.91322 -0.00015 -0.00025 -0.00003 -0.00029 1.91293 A6 1.97962 0.00003 -0.00007 -0.00004 -0.00011 1.97951 A7 2.01490 -0.00104 0.00058 -0.00015 0.00043 2.01532 A8 1.81042 0.00006 -0.00020 -0.00009 -0.00029 1.81013 A9 1.88271 0.00013 0.00008 0.00012 0.00020 1.88291 A10 2.17270 -0.00001 0.00002 -0.00003 -0.00001 2.17269 A11 1.97884 -0.00008 -0.00007 0.00008 0.00001 1.97884 A12 2.13046 0.00010 0.00004 -0.00005 -0.00001 2.13045 A13 2.01903 -0.00064 0.00046 -0.00026 0.00020 2.01923 A14 1.86882 0.00001 -0.00002 0.00000 -0.00002 1.86881 A15 1.89934 0.00062 0.00008 0.00026 0.00033 1.89968 A16 1.87116 0.00060 -0.00027 0.00001 -0.00026 1.87091 A17 1.93904 -0.00056 -0.00021 0.00017 -0.00004 1.93900 A18 1.85827 0.00003 -0.00008 -0.00020 -0.00028 1.85799 A19 1.95267 -0.00073 -0.00004 -0.00044 -0.00048 1.95219 A20 1.91031 -0.00005 -0.00013 0.00014 0.00001 1.91032 A21 1.94732 0.00079 0.00030 0.00004 0.00034 1.94766 A22 1.83098 0.00131 -0.00056 0.00024 -0.00031 1.83066 A23 1.95377 -0.00067 0.00023 -0.00001 0.00022 1.95399 A24 1.86245 -0.00061 0.00014 0.00007 0.00021 1.86266 A25 2.14340 -0.00082 -0.00002 -0.00028 -0.00031 2.14310 A26 2.00982 0.00003 -0.00004 -0.00006 -0.00010 2.00971 A27 2.12709 0.00084 0.00001 0.00032 0.00033 2.12742 A28 2.04143 0.00046 -0.00101 -0.00013 -0.00118 2.04025 A29 2.13162 -0.00123 -0.00103 -0.00003 -0.00109 2.13053 A30 2.04819 0.00077 -0.00089 0.00005 -0.00087 2.04732 A31 1.84643 -0.00015 0.00005 -0.00022 -0.00017 1.84626 D1 -0.79222 -0.00014 -0.00058 0.00055 -0.00004 -0.79226 D2 -2.98670 0.00061 -0.00106 0.00063 -0.00043 -2.98713 D3 1.19110 0.00054 -0.00093 0.00053 -0.00040 1.19070 D4 -2.86116 -0.00025 -0.00023 0.00066 0.00043 -2.86073 D5 1.22754 0.00050 -0.00070 0.00075 0.00004 1.22758 D6 -0.87784 0.00043 -0.00058 0.00064 0.00007 -0.87777 D7 0.48265 0.00013 -0.00024 0.00044 0.00020 0.48285 D8 -2.71059 0.00018 -0.00040 0.00035 -0.00006 -2.71064 D9 2.61441 -0.00002 -0.00028 0.00043 0.00016 2.61457 D10 -0.57883 0.00002 -0.00044 0.00034 -0.00010 -0.57892 D11 -1.61311 -0.00038 -0.00001 0.00044 0.00043 -1.61268 D12 1.47683 -0.00033 -0.00017 0.00035 0.00018 1.47701 D13 -2.82392 -0.00055 -0.00076 0.00122 0.00046 -2.82345 D14 -0.73970 -0.00017 -0.00083 0.00108 0.00025 -0.73945 D15 1.26244 0.00018 -0.00089 0.00097 0.00008 1.26252 D16 1.35410 -0.00096 -0.00080 0.00110 0.00030 1.35440 D17 -2.84486 -0.00059 -0.00088 0.00096 0.00009 -2.84478 D18 -0.84273 -0.00024 -0.00094 0.00086 -0.00008 -0.84281 D19 -0.66071 -0.00052 -0.00095 0.00123 0.00028 -0.66043 D20 1.42351 -0.00015 -0.00102 0.00109 0.00006 1.42357 D21 -2.85754 0.00021 -0.00109 0.00098 -0.00011 -2.85765 D22 -3.03938 -0.00114 0.00115 0.00026 0.00141 -3.03797 D23 0.05198 -0.00110 0.00099 0.00017 0.00116 0.05314 D24 2.58658 0.00118 0.00173 0.00183 0.00356 2.59015 D25 0.56482 0.00004 0.00252 0.00170 0.00422 0.56904 D26 -1.49251 0.00034 0.00225 0.00150 0.00375 -1.48876 D27 0.50365 0.00113 0.00167 0.00197 0.00365 0.50729 D28 -1.51812 -0.00002 0.00246 0.00185 0.00431 -1.51381 D29 2.70774 0.00029 0.00219 0.00164 0.00383 2.71157 D30 -1.52014 0.00104 0.00203 0.00212 0.00415 -1.51599 D31 2.74128 -0.00011 0.00282 0.00199 0.00481 2.74609 D32 0.68395 0.00020 0.00255 0.00179 0.00433 0.68828 D33 -0.69821 0.00049 0.00296 -0.00118 0.00177 -0.69644 D34 2.52342 -0.00026 0.00372 -0.00083 0.00289 2.52632 D35 1.37129 0.00083 0.00245 -0.00110 0.00135 1.37263 D36 -1.69027 0.00008 0.00321 -0.00074 0.00247 -1.68780 D37 -2.89878 0.00053 0.00240 -0.00088 0.00152 -2.89726 D38 0.32286 -0.00021 0.00316 -0.00053 0.00264 0.32550 D39 -3.09086 0.00061 0.00154 -0.00078 0.00075 -3.09010 D40 -0.33021 0.00081 -0.00747 -0.00109 -0.00855 -0.33877 D41 0.12995 -0.00005 0.00230 -0.00040 0.00189 0.13185 D42 2.89060 0.00015 -0.00672 -0.00070 -0.00741 2.88318 Item Value Threshold Converged? Maximum Force 0.001313 0.002500 YES RMS Force 0.000528 0.001667 YES Maximum Displacement 0.009713 0.010000 YES RMS Displacement 0.002169 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4612 -DE/DX = -0.0002 ! ! R2 R(1,11) 1.0177 -DE/DX = -0.0001 ! ! R3 R(1,12) 1.0173 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5247 -DE/DX = 0.0005 ! ! R5 R(2,5) 1.54 -DE/DX = -0.0001 ! ! R6 R(2,13) 1.1112 -DE/DX = -0.0002 ! ! R7 R(3,4) 1.2117 -DE/DX = -0.0004 ! ! R8 R(3,10) 1.3549 -DE/DX = 0.0008 ! ! R9 R(5,6) 1.5361 -DE/DX = -0.0003 ! ! R10 R(5,14) 1.0955 -DE/DX = 0.0 ! ! R11 R(5,15) 1.0946 -DE/DX = 0.0006 ! ! R12 R(6,7) 1.5311 -DE/DX = -0.0006 ! ! R13 R(6,16) 1.0999 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0934 -DE/DX = 0.0001 ! ! R15 R(7,8) 1.2226 -DE/DX = 0.0002 ! ! R16 R(7,9) 1.3701 -DE/DX = -0.0002 ! ! R17 R(9,18) 1.0117 -DE/DX = -0.0002 ! ! R18 R(9,19) 1.0092 -DE/DX = -0.0002 ! ! R19 R(10,20) 0.9768 -DE/DX = -0.0004 ! ! A1 A(2,1,11) 109.5158 -DE/DX = 0.0002 ! ! A2 A(2,1,12) 109.5557 -DE/DX = 0.0002 ! ! A3 A(11,1,12) 108.2129 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 106.7942 -DE/DX = 0.001 ! ! A5 A(1,2,5) 109.6192 -DE/DX = -0.0002 ! ! A6 A(1,2,13) 113.4238 -DE/DX = 0.0 ! ! A7 A(3,2,5) 115.445 -DE/DX = -0.001 ! ! A8 A(3,2,13) 103.7293 -DE/DX = 0.0001 ! ! A9 A(5,2,13) 107.8713 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 124.4865 -DE/DX = 0.0 ! ! A11 A(2,3,10) 113.3789 -DE/DX = -0.0001 ! ! A12 A(4,3,10) 122.0664 -DE/DX = 0.0001 ! ! A13 A(2,5,6) 115.682 -DE/DX = -0.0006 ! ! A14 A(2,5,14) 107.0758 -DE/DX = 0.0 ! ! A15 A(2,5,15) 108.8244 -DE/DX = 0.0006 ! ! A16 A(6,5,14) 107.2098 -DE/DX = 0.0006 ! ! A17 A(6,5,15) 111.0986 -DE/DX = -0.0006 ! ! A18 A(14,5,15) 106.4711 -DE/DX = 0.0 ! ! A19 A(5,6,7) 111.8795 -DE/DX = -0.0007 ! ! A20 A(5,6,16) 109.4527 -DE/DX = -0.0001 ! ! A21 A(5,6,17) 111.5731 -DE/DX = 0.0008 ! ! A22 A(7,6,16) 104.9072 -DE/DX = 0.0013 ! ! A23 A(7,6,17) 111.9429 -DE/DX = -0.0007 ! ! A24 A(16,6,17) 106.7108 -DE/DX = -0.0006 ! ! A25 A(6,7,8) 122.808 -DE/DX = -0.0008 ! ! A26 A(6,7,9) 115.154 -DE/DX = 0.0 ! ! A27 A(8,7,9) 121.8735 -DE/DX = 0.0008 ! ! A28 A(7,9,18) 116.9651 -DE/DX = 0.0005 ! ! A29 A(7,9,19) 122.1328 -DE/DX = -0.0012 ! ! A30 A(18,9,19) 117.3526 -DE/DX = 0.0008 ! ! A31 A(3,10,20) 105.7926 -DE/DX = -0.0002 ! ! D1 D(11,1,2,3) -45.3909 -DE/DX = -0.0001 ! ! D2 D(11,1,2,5) -171.1254 -DE/DX = 0.0006 ! ! D3 D(11,1,2,13) 68.2451 -DE/DX = 0.0005 ! ! D4 D(12,1,2,3) -163.9326 -DE/DX = -0.0003 ! ! D5 D(12,1,2,5) 70.333 -DE/DX = 0.0005 ! ! D6 D(12,1,2,13) -50.2965 -DE/DX = 0.0004 ! ! D7 D(1,2,3,4) 27.6541 -DE/DX = 0.0001 ! ! D8 D(1,2,3,10) -155.3051 -DE/DX = 0.0002 ! ! D9 D(5,2,3,4) 149.7949 -DE/DX = 0.0 ! ! D10 D(5,2,3,10) -33.1643 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -92.4246 -DE/DX = -0.0004 ! ! D12 D(13,2,3,10) 84.6162 -DE/DX = -0.0003 ! ! D13 D(1,2,5,6) -161.7984 -DE/DX = -0.0005 ! ! D14 D(1,2,5,14) -42.3816 -DE/DX = -0.0002 ! ! D15 D(1,2,5,15) 72.3323 -DE/DX = 0.0002 ! ! D16 D(3,2,5,6) 77.5845 -DE/DX = -0.001 ! ! D17 D(3,2,5,14) -162.9987 -DE/DX = -0.0006 ! ! D18 D(3,2,5,15) -48.2848 -DE/DX = -0.0002 ! ! D19 D(13,2,5,6) -37.8558 -DE/DX = -0.0005 ! ! D20 D(13,2,5,14) 81.5611 -DE/DX = -0.0001 ! ! D21 D(13,2,5,15) -163.7251 -DE/DX = 0.0002 ! ! D22 D(2,3,10,20) -174.1438 -DE/DX = -0.0011 ! ! D23 D(4,3,10,20) 2.978 -DE/DX = -0.0011 ! ! D24 D(2,5,6,7) 148.2004 -DE/DX = 0.0012 ! ! D25 D(2,5,6,16) 32.3617 -DE/DX = 0.0 ! ! D26 D(2,5,6,17) -85.5147 -DE/DX = 0.0003 ! ! D27 D(14,5,6,7) 28.857 -DE/DX = 0.0011 ! ! D28 D(14,5,6,16) -86.9817 -DE/DX = 0.0 ! ! D29 D(14,5,6,17) 155.1419 -DE/DX = 0.0003 ! ! D30 D(15,5,6,7) -87.0977 -DE/DX = 0.001 ! ! D31 D(15,5,6,16) 157.0636 -DE/DX = -0.0001 ! ! D32 D(15,5,6,17) 39.1873 -DE/DX = 0.0002 ! ! D33 D(5,6,7,8) -40.0045 -DE/DX = 0.0005 ! ! D34 D(5,6,7,9) 144.5815 -DE/DX = -0.0003 ! ! D35 D(16,6,7,8) 78.5689 -DE/DX = 0.0008 ! ! D36 D(16,6,7,9) -96.8451 -DE/DX = 0.0001 ! ! D37 D(17,6,7,8) -166.0877 -DE/DX = 0.0005 ! ! D38 D(17,6,7,9) 18.4984 -DE/DX = -0.0002 ! ! D39 D(6,7,9,18) -177.093 -DE/DX = 0.0006 ! ! D40 D(6,7,9,19) -18.9198 -DE/DX = 0.0008 ! ! D41 D(8,7,9,18) 7.4458 -DE/DX = 0.0 ! ! D42 D(8,7,9,19) 165.619 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461246 0.000000 3 C 2.397365 1.524683 0.000000 4 O 2.722456 2.425867 1.211664 0.000000 5 C 2.453167 1.540005 2.591120 3.685447 0.000000 6 C 3.834295 2.604193 3.343161 4.548206 1.536148 7 C 4.853423 3.872054 4.812102 6.004371 2.541096 8 O 4.876361 4.190577 5.395677 6.524387 2.914588 9 N 6.105605 5.018021 5.719918 6.930900 3.696720 10 O 3.582985 2.408276 1.354881 2.246542 2.829318 11 H 1.017692 2.040716 2.471770 2.338942 3.338936 12 H 1.017268 2.040881 3.281222 3.663879 2.732060 13 H 2.158939 1.111214 2.088938 2.894291 2.157944 14 H 2.528858 2.135989 3.476157 4.453504 1.095481 15 H 2.790177 2.158171 2.750331 3.751220 1.094631 16 H 3.981721 2.678484 3.437361 4.580403 2.166783 17 H 4.411166 3.086821 3.331188 4.523518 2.188717 18 H 6.860177 5.874223 6.666632 7.874685 4.493985 19 H 6.376076 5.185183 5.622588 6.817246 3.937709 20 H 4.249009 3.226926 1.873547 2.266236 3.786190 6 7 8 9 10 6 C 0.000000 7 C 1.531144 0.000000 8 O 2.422335 1.222596 0.000000 9 N 2.450481 1.370080 2.267349 0.000000 10 O 3.021397 4.513890 5.361890 5.133246 0.000000 11 H 4.615863 5.749632 5.818910 6.975712 3.807525 12 H 4.030311 4.806655 4.587372 6.140458 4.395652 13 H 2.684946 3.920988 4.212401 5.053625 2.805433 14 H 2.134392 2.533479 2.410609 3.847268 3.899157 15 H 2.183706 3.027988 3.475467 3.975470 2.849685 16 H 1.099913 2.102547 2.808195 2.953800 3.206749 17 H 1.093415 2.188876 3.298336 2.557725 2.582003 18 H 3.373226 2.039028 2.481358 1.011675 6.124098 19 H 2.636645 2.089570 3.168913 1.009156 4.823304 20 H 3.961641 5.440839 6.326164 5.961384 0.976788 11 12 13 14 15 11 H 0.000000 12 H 1.648538 0.000000 13 H 2.503128 2.396462 0.000000 14 H 3.518400 2.404407 2.596513 0.000000 15 H 3.651488 3.257257 3.047522 1.754505 0.000000 16 H 4.627310 4.088068 2.294613 2.648393 3.056680 17 H 5.101351 4.803230 3.267831 3.029502 2.430308 18 H 7.771434 6.801100 5.910700 4.462519 4.734955 19 H 7.191417 6.562298 5.279387 4.330350 4.062038 20 H 4.288359 5.132644 3.579335 4.848217 3.708839 16 17 18 19 20 16 H 0.000000 17 H 1.759828 0.000000 18 H 3.843841 3.556588 0.000000 19 H 3.190921 2.302951 1.726284 0.000000 20 H 4.093053 3.408566 6.957617 5.549532 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.918353 1.834070 -0.204650 2 6 0 1.235324 0.632298 0.269117 3 6 0 2.190605 -0.534676 0.044909 4 8 0 3.398373 -0.439085 0.027889 5 6 0 -0.134316 0.508756 -0.424019 6 6 0 -1.143960 -0.426342 0.258595 7 6 0 -2.586266 0.046425 0.056982 8 8 0 -2.909909 1.224473 0.103862 9 7 0 -3.512528 -0.953274 -0.083589 10 8 0 1.561794 -1.728777 -0.075171 11 1 0 2.876442 1.838195 0.138490 12 1 0 1.447003 2.659157 0.158525 13 1 0 1.063763 0.625496 1.366986 14 1 0 -0.578664 1.509958 -0.439125 15 1 0 0.023120 0.223274 -1.468974 16 1 0 -0.987789 -0.402115 1.347094 17 1 0 -1.006581 -1.464561 -0.055707 18 1 0 -4.467474 -0.671878 -0.263539 19 1 0 -3.251663 -1.895336 -0.334318 20 1 0 2.270689 -2.399416 -0.117895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7383559 0.6186497 0.5161408 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20654 -19.14618 -19.11076 -14.35850 -14.31394 Alpha occ. eigenvalues -- -10.32511 -10.28867 -10.23441 -10.19589 -10.18774 Alpha occ. eigenvalues -- -1.11389 -1.02960 -1.02215 -0.90294 -0.89133 Alpha occ. eigenvalues -- -0.78529 -0.71659 -0.65087 -0.59323 -0.57641 Alpha occ. eigenvalues -- -0.53758 -0.51948 -0.49548 -0.48116 -0.47112 Alpha occ. eigenvalues -- -0.44663 -0.43567 -0.42725 -0.41391 -0.40061 Alpha occ. eigenvalues -- -0.38489 -0.36011 -0.35505 -0.34333 -0.32447 Alpha occ. eigenvalues -- -0.28250 -0.26917 -0.24921 -0.23816 Alpha virt. eigenvalues -- 0.00193 0.02768 0.06489 0.07265 0.09474 Alpha virt. eigenvalues -- 0.11489 0.12439 0.14320 0.14936 0.16970 Alpha virt. eigenvalues -- 0.17659 0.19624 0.22942 0.24188 0.24630 Alpha virt. eigenvalues -- 0.25206 0.28659 0.32005 0.34804 0.36918 Alpha virt. eigenvalues -- 0.38784 0.51751 0.52205 0.53092 0.54125 Alpha virt. eigenvalues -- 0.57514 0.59105 0.63020 0.63532 0.64383 Alpha virt. eigenvalues -- 0.65912 0.67615 0.68502 0.69047 0.72689 Alpha virt. eigenvalues -- 0.73201 0.75068 0.75461 0.77293 0.80600 Alpha virt. eigenvalues -- 0.82578 0.83305 0.85208 0.85665 0.86782 Alpha virt. eigenvalues -- 0.88162 0.89391 0.90213 0.91202 0.92332 Alpha virt. eigenvalues -- 0.93924 0.95248 0.96887 0.98313 1.03006 Alpha virt. eigenvalues -- 1.04141 1.06071 1.09350 1.11223 1.13050 Alpha virt. eigenvalues -- 1.14117 1.19156 1.24995 1.26488 1.31544 Alpha virt. eigenvalues -- 1.33611 1.36769 1.38596 1.43335 1.45907 Alpha virt. eigenvalues -- 1.47613 1.58931 1.59835 1.60563 1.66720 Alpha virt. eigenvalues -- 1.67673 1.71220 1.75005 1.75234 1.78580 Alpha virt. eigenvalues -- 1.80763 1.80911 1.81705 1.85740 1.86921 Alpha virt. eigenvalues -- 1.88287 1.90452 1.92356 1.93963 1.96557 Alpha virt. eigenvalues -- 1.98513 2.00704 2.03226 2.05471 2.09131 Alpha virt. eigenvalues -- 2.14331 2.15159 2.20339 2.23157 2.29244 Alpha virt. eigenvalues -- 2.33834 2.35658 2.37653 2.39776 2.43335 Alpha virt. eigenvalues -- 2.46821 2.50263 2.51439 2.59838 2.61436 Alpha virt. eigenvalues -- 2.62383 2.65166 2.69409 2.71695 2.75694 Alpha virt. eigenvalues -- 2.85113 2.89973 2.98430 2.99239 3.06785 Alpha virt. eigenvalues -- 3.10853 3.78123 3.80331 3.86582 4.08428 Alpha virt. eigenvalues -- 4.11856 4.23593 4.26723 4.41451 4.54928 Alpha virt. eigenvalues -- 4.61435 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.724060 2 C -0.063025 3 C 0.596549 4 O -0.467129 5 C -0.255465 6 C -0.358810 7 C 0.580677 8 O -0.503223 9 N -0.742904 10 O -0.567695 11 H 0.318655 12 H 0.303172 13 H 0.144693 14 H 0.179974 15 H 0.155832 16 H 0.169282 17 H 0.151800 18 H 0.338953 19 H 0.332127 20 H 0.410598 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.102233 2 C 0.081668 3 C 0.596549 4 O -0.467129 5 C 0.080341 6 C -0.037728 7 C 0.580677 8 O -0.503223 9 N -0.071824 10 O -0.157097 11 H 0.000000 12 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2041.3800 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1694 Y= -3.6945 Z= 0.7202 Tot= 3.9415 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H10N2O3\MILO\21-Dec-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_glutamine_148793\\0,1\N,2.0461618 746,-1.4116887654,-0.9519078295\C,1.3433923651,-0.2922493051,-0.328842 1854\C,2.0107847088,-0.0491290199,1.0202829245\O,3.1676705559,-0.30863 58772,1.270086728\C,-0.1657551289,-0.5943335844,-0.2756065331\C,-1.080 7798427,0.6208257555,-0.0614359236\C,-2.4332947063,0.4463855029,-0.757 6218383\O,-2.5476845664,-0.0556076547,-1.8665217504\N,-3.5042054084,0. 9826502424,-0.092272315\O,1.1982214698,0.5541342165,1.9211248026\H,3.0 50486916,-1.278999338,-0.8548393882\H,1.8240631571,-1.4433335965,-1.94 41304488\H,1.4797663628,0.6699280809,-0.8677416927\H,-0.438766472,-1.0 399632187,-1.2383924186\H,-0.3457580662,-1.3618508035,0.4838231862\H,- 0.6310022097,1.5059888145,-0.5347161281\H,-1.1950463913,0.855890078,1. 000281852\H,-4.4172462349,0.8437194427,-0.5052395562\H,-3.4691132394,1 .202962118,0.8919159255\H,1.757176863,0.7408065126,2.7001227741\\Versi on=IA64L-G03RevC.02\State=1-A\HF=-531.7439996\RMSD=8.165e-09\RMSF=7.07 5e-04\Dipole=-0.5816437,1.04871,0.9831491\PG=C01 [X(C5H10N2O3)]\\@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 28 minutes 32.7 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 01:52:40 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-6336.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11796. 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_glutamine_148793 ------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,2.0461618746,-1.4116887654,-0.9519078295 C,0,1.3433923651,-0.2922493051,-0.3288421854 C,0,2.0107847088,-0.0491290199,1.0202829245 O,0,3.1676705559,-0.3086358772,1.270086728 C,0,-0.1657551289,-0.5943335844,-0.2756065331 C,0,-1.0807798427,0.6208257555,-0.0614359236 C,0,-2.4332947063,0.4463855029,-0.7576218383 O,0,-2.5476845664,-0.0556076547,-1.8665217504 N,0,-3.5042054084,0.9826502424,-0.092272315 O,0,1.1982214698,0.5541342165,1.9211248026 H,0,3.050486916,-1.278999338,-0.8548393882 H,0,1.8240631571,-1.4433335965,-1.9441304488 H,0,1.4797663628,0.6699280809,-0.8677416927 H,0,-0.438766472,-1.0399632187,-1.2383924186 H,0,-0.3457580662,-1.3618508035,0.4838231862 H,0,-0.6310022097,1.5059888145,-0.5347161281 H,0,-1.1950463913,0.855890078,1.000281852 H,0,-4.4172462349,0.8437194427,-0.5052395562 H,0,-3.4691132394,1.202962118,0.8919159255 H,0,1.757176863,0.7408065126,2.7001227741 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461246 0.000000 3 C 2.397365 1.524683 0.000000 4 O 2.722456 2.425867 1.211664 0.000000 5 C 2.453167 1.540005 2.591120 3.685447 0.000000 6 C 3.834295 2.604193 3.343161 4.548206 1.536148 7 C 4.853423 3.872054 4.812102 6.004371 2.541096 8 O 4.876361 4.190577 5.395677 6.524387 2.914588 9 N 6.105605 5.018021 5.719918 6.930900 3.696720 10 O 3.582985 2.408276 1.354881 2.246542 2.829318 11 H 1.017692 2.040716 2.471770 2.338942 3.338936 12 H 1.017268 2.040881 3.281222 3.663879 2.732060 13 H 2.158939 1.111214 2.088938 2.894291 2.157944 14 H 2.528858 2.135989 3.476157 4.453504 1.095481 15 H 2.790177 2.158171 2.750331 3.751220 1.094631 16 H 3.981721 2.678484 3.437361 4.580403 2.166783 17 H 4.411166 3.086821 3.331188 4.523518 2.188717 18 H 6.860177 5.874223 6.666632 7.874685 4.493985 19 H 6.376076 5.185183 5.622588 6.817246 3.937709 20 H 4.249009 3.226926 1.873547 2.266236 3.786190 6 7 8 9 10 6 C 0.000000 7 C 1.531144 0.000000 8 O 2.422335 1.222596 0.000000 9 N 2.450481 1.370080 2.267349 0.000000 10 O 3.021397 4.513890 5.361890 5.133246 0.000000 11 H 4.615863 5.749632 5.818910 6.975712 3.807525 12 H 4.030311 4.806655 4.587372 6.140458 4.395652 13 H 2.684946 3.920988 4.212401 5.053625 2.805433 14 H 2.134392 2.533479 2.410609 3.847268 3.899157 15 H 2.183706 3.027988 3.475467 3.975470 2.849685 16 H 1.099913 2.102547 2.808195 2.953800 3.206749 17 H 1.093415 2.188876 3.298336 2.557725 2.582003 18 H 3.373226 2.039028 2.481358 1.011675 6.124098 19 H 2.636645 2.089570 3.168913 1.009156 4.823304 20 H 3.961641 5.440839 6.326164 5.961384 0.976788 11 12 13 14 15 11 H 0.000000 12 H 1.648538 0.000000 13 H 2.503128 2.396462 0.000000 14 H 3.518400 2.404407 2.596513 0.000000 15 H 3.651488 3.257257 3.047522 1.754505 0.000000 16 H 4.627310 4.088068 2.294613 2.648393 3.056680 17 H 5.101351 4.803230 3.267831 3.029502 2.430308 18 H 7.771434 6.801100 5.910700 4.462519 4.734955 19 H 7.191417 6.562298 5.279387 4.330350 4.062038 20 H 4.288359 5.132644 3.579335 4.848217 3.708839 16 17 18 19 20 16 H 0.000000 17 H 1.759828 0.000000 18 H 3.843841 3.556588 0.000000 19 H 3.190921 2.302951 1.726284 0.000000 20 H 4.093053 3.408566 6.957617 5.549532 0.000000 Framework group C1[X(C5H10N2O3)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.918353 1.834070 -0.204650 2 6 0 1.235324 0.632298 0.269117 3 6 0 2.190605 -0.534676 0.044909 4 8 0 3.398373 -0.439085 0.027889 5 6 0 -0.134316 0.508756 -0.424019 6 6 0 -1.143960 -0.426342 0.258595 7 6 0 -2.586266 0.046425 0.056982 8 8 0 -2.909909 1.224473 0.103862 9 7 0 -3.512528 -0.953274 -0.083589 10 8 0 1.561794 -1.728777 -0.075171 11 1 0 2.876442 1.838195 0.138490 12 1 0 1.447003 2.659157 0.158525 13 1 0 1.063763 0.625496 1.366986 14 1 0 -0.578664 1.509958 -0.439125 15 1 0 0.023120 0.223274 -1.468974 16 1 0 -0.987789 -0.402115 1.347094 17 1 0 -1.006581 -1.464561 -0.055707 18 1 0 -4.467474 -0.671878 -0.263539 19 1 0 -3.251663 -1.895336 -0.334318 20 1 0 2.270689 -2.399416 -0.117895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7383559 0.6186497 0.5161408 140 basis functions, 210 primitive gaussians, 140 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.6049039944 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) SCF Done: E(RPBE+HF-PBE) = -528.286690197 A.U. after 12 cycles Convg = 0.4784D-08 -V/T = 2.0080 S**2 = 0.0000 NROrb= 140 NOA= 39 NOB= 39 NVA= 101 NVB= 101 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = 241.4579 Anisotropy = 41.4356 XX= 267.5119 YX= -13.3720 ZX= 2.8834 XY= 4.9486 YY= 253.9291 ZY= -5.6250 XZ= -2.5571 YZ= -25.4212 ZZ= 202.9326 Eigenvalues: 198.5651 256.7269 269.0816 2 C Isotropic = 151.5343 Anisotropy = 18.9639 XX= 150.4913 YX= 12.4461 ZX= 4.1530 XY= 8.8919 YY= 155.6969 ZY= -5.7132 XZ= 4.8384 YZ= -4.3450 ZZ= 148.4148 Eigenvalues: 137.8968 152.5294 164.1769 3 C Isotropic = 48.6610 Anisotropy = 86.1571 XX= 81.5569 YX= -19.6257 ZX= -1.5066 XY= 4.7143 YY= -39.6949 ZY= -18.0895 XZ= 3.4111 YZ= -14.7150 ZZ= 104.1209 Eigenvalues: -41.9736 81.8575 106.0990 4 O Isotropic = -51.6983 Anisotropy = 547.5648 XX= -255.1135 YX= -43.1760 ZX= 9.3653 XY= -40.7292 YY= -204.9084 ZY= -66.6135 XZ= 38.2511 YZ= -53.5301 ZZ= 304.9271 Eigenvalues: -279.0469 -189.3928 313.3449 5 C Isotropic = 177.9102 Anisotropy = 27.8296 XX= 192.4782 YX= 10.4398 ZX= 5.0428 XY= 7.1214 YY= 176.4187 ZY= -8.7851 XZ= 6.8379 YZ= -9.4244 ZZ= 164.8336 Eigenvalues: 157.2386 180.0287 196.4632 6 C Isotropic = 172.7959 Anisotropy = 36.7115 XX= 197.2304 YX= 1.6830 ZX= -0.2324 XY= 0.0379 YY= 162.5193 ZY= -4.8813 XZ= -1.2275 YZ= -4.0105 ZZ= 158.6381 Eigenvalues: 155.7273 165.3903 197.2702 7 C Isotropic = 56.3436 Anisotropy = 105.9547 XX= -14.2525 YX= -21.7842 ZX= -19.2464 XY= -28.7959 YY= 60.1341 ZY= -10.0762 XZ= -19.0308 YZ= -14.3408 ZZ= 123.1491 Eigenvalues: -25.2711 67.3218 126.9801 8 O Isotropic = -44.7603 Anisotropy = 627.3891 XX= -154.1318 YX= -7.1893 ZX= -60.1985 XY= 16.9791 YY= -344.6618 ZY= -43.9114 XZ= -74.1932 YZ= 10.0654 ZZ= 364.5127 Eigenvalues: -345.1241 -162.6559 373.4991 9 N Isotropic = 180.3548 Anisotropy = 121.1244 XX= 208.0253 YX= 54.5077 ZX= 10.7787 XY= 97.0223 YY= 149.0609 ZY= 4.8046 XZ= 8.3921 YZ= 2.1117 ZZ= 183.9781 Eigenvalues: 97.1682 182.7917 261.1044 10 O Isotropic = 162.4659 Anisotropy = 163.9218 XX= 60.4833 YX= 147.5340 ZX= 13.0622 XY= 32.5882 YY= 232.7764 ZY= 4.3703 XZ= 12.4244 YZ= -1.9078 ZZ= 194.1379 Eigenvalues: 21.2708 194.3798 271.7471 11 H Isotropic = 30.8456 Anisotropy = 16.5125 XX= 40.7278 YX= 1.2950 ZX= 3.9311 XY= 2.8194 YY= 29.4493 ZY= 0.1892 XZ= 3.6330 YZ= 1.3207 ZZ= 22.3597 Eigenvalues: 21.5962 29.0867 41.8540 12 H Isotropic = 31.9673 Anisotropy = 14.5007 XX= 31.4677 YX= -2.4922 ZX= -2.0052 XY= -3.3737 YY= 40.2040 ZY= 3.2496 XZ= -0.9469 YZ= 2.2374 ZZ= 24.2303 Eigenvalues: 23.6416 30.6259 41.6345 13 H Isotropic = 28.7579 Anisotropy = 5.8832 XX= 27.1568 YX= 1.8961 ZX= -0.4373 XY= 1.8683 YY= 26.6240 ZY= -0.9252 XZ= -1.0761 YZ= 0.0968 ZZ= 32.4930 Eigenvalues: 24.9848 28.6089 32.6801 14 H Isotropic = 29.7780 Anisotropy = 8.3741 XX= 33.1589 YX= -1.5777 ZX= 0.6043 XY= -2.1432 YY= 33.4922 ZY= -0.5935 XZ= 0.5271 YZ= -2.3061 ZZ= 22.6829 Eigenvalues: 22.4821 31.4912 35.3607 15 H Isotropic = 30.0028 Anisotropy = 6.9043 XX= 29.0300 YX= 0.7734 ZX= -0.1397 XY= 0.9872 YY= 26.5074 ZY= 0.9403 XZ= -0.7353 YZ= 0.9861 ZZ= 34.4709 Eigenvalues: 26.0988 29.3038 34.6056 16 H Isotropic = 29.9479 Anisotropy = 5.9219 XX= 30.6182 YX= 0.5654 ZX= 0.4946 XY= 0.7600 YY= 25.7657 ZY= -2.0449 XZ= 0.2056 YZ= -1.6676 ZZ= 33.4597 Eigenvalues: 25.2436 30.7042 33.8958 17 H Isotropic = 29.5935 Anisotropy = 6.5155 XX= 31.6748 YX= 0.0429 ZX= -0.6692 XY= 0.7993 YY= 33.6401 ZY= 1.9192 XZ= -0.6392 YZ= 1.3235 ZZ= 23.4656 Eigenvalues: 23.1540 31.6892 33.9372 18 H Isotropic = 28.2196 Anisotropy = 15.5171 XX= 38.1675 YX= -1.4967 ZX= 1.7296 XY= 3.0112 YY= 22.1041 ZY= 0.3497 XZ= 2.7741 YZ= 0.2142 ZZ= 24.3871 Eigenvalues: 22.0532 24.0413 38.5643 19 H Isotropic = 27.5955 Anisotropy = 9.7930 XX= 26.8288 YX= 1.5195 ZX= 1.0136 XY= 2.1634 YY= 32.9321 ZY= 2.3291 XZ= 0.0553 YZ= 3.0733 ZZ= 23.0256 Eigenvalues: 22.3360 26.3263 34.1242 20 H Isotropic = 26.7014 Anisotropy = 13.3480 XX= 22.7682 YX= -4.0213 ZX= -0.3728 XY= -6.9913 YY= 33.2112 ZY= 0.6679 XZ= -0.4285 YZ= 0.0822 ZZ= 24.1249 Eigenvalues: 20.3884 24.1159 35.6001 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17180 -19.11611 -19.07635 -14.33488 -14.28964 Alpha occ. eigenvalues -- -10.31331 -10.27407 -10.22184 -10.18178 -10.17511 Alpha occ. eigenvalues -- -1.15417 -1.07183 -1.06142 -0.92544 -0.91878 Alpha occ. eigenvalues -- -0.80924 -0.73847 -0.66887 -0.60787 -0.58983 Alpha occ. eigenvalues -- -0.54590 -0.53479 -0.50200 -0.49608 -0.47885 Alpha occ. eigenvalues -- -0.45610 -0.44433 -0.43931 -0.41834 -0.40414 Alpha occ. eigenvalues -- -0.39292 -0.36976 -0.36195 -0.34610 -0.32512 Alpha occ. eigenvalues -- -0.28673 -0.26768 -0.25056 -0.23073 Alpha virt. eigenvalues -- 0.01773 0.04656 0.10601 0.11732 0.13414 Alpha virt. eigenvalues -- 0.15047 0.15959 0.18149 0.18644 0.20413 Alpha virt. eigenvalues -- 0.21581 0.23046 0.25679 0.27074 0.28186 Alpha virt. eigenvalues -- 0.28349 0.32900 0.36390 0.40861 0.43558 Alpha virt. eigenvalues -- 0.46009 0.69167 0.69973 0.71500 0.73821 Alpha virt. eigenvalues -- 0.76579 0.76787 0.79829 0.81473 0.81955 Alpha virt. eigenvalues -- 0.83348 0.86320 0.87008 0.91124 0.93891 Alpha virt. eigenvalues -- 0.96755 0.99042 1.00637 1.01888 1.06193 Alpha virt. eigenvalues -- 1.07646 1.10196 1.10817 1.11634 1.14314 Alpha virt. eigenvalues -- 1.17366 1.22126 1.25873 1.27783 1.30846 Alpha virt. eigenvalues -- 1.33754 1.37446 1.44005 1.46214 1.52267 Alpha virt. eigenvalues -- 1.59530 1.60178 1.60877 1.63604 1.64924 Alpha virt. eigenvalues -- 1.69148 1.73837 1.75380 1.85684 1.95025 Alpha virt. eigenvalues -- 1.98554 2.00570 2.02900 2.05109 2.06904 Alpha virt. eigenvalues -- 2.12859 2.17564 2.19236 2.21777 2.22378 Alpha virt. eigenvalues -- 2.25765 2.28624 2.30466 2.34055 2.38096 Alpha virt. eigenvalues -- 2.40454 2.42520 2.49914 2.52158 2.54261 Alpha virt. eigenvalues -- 2.57803 2.59862 2.61537 2.64433 2.68782 Alpha virt. eigenvalues -- 2.72575 2.73559 2.76805 2.86410 2.88789 Alpha virt. eigenvalues -- 2.95037 2.98452 3.03074 3.16781 3.40991 Alpha virt. eigenvalues -- 3.48479 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.489929 2 C -0.169488 3 C 0.693720 4 O -0.497754 5 C -0.254532 6 C -0.386984 7 C 0.633113 8 O -0.519669 9 N -0.594435 10 O -0.471062 11 H 0.204712 12 H 0.196112 13 H 0.174503 14 H 0.193858 15 H 0.175158 16 H 0.193190 17 H 0.161097 18 H 0.243270 19 H 0.230950 20 H 0.284169 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.089105 2 C 0.005015 3 C 0.693720 4 O -0.497754 5 C 0.114484 6 C -0.032697 7 C 0.633113 8 O -0.519669 9 N -0.120214 10 O -0.186893 11 H 0.000000 12 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2040.1365 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0077 Y= -3.6865 Z= 0.7794 Tot= 3.9004 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H10N2O3\MILO\21-Dec-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_glutamine_148793\\ 0,1\N,0,2.0461618746,-1.4116887654,-0.9519078295\C,0,1.3433923651,-0.2 922493051,-0.3288421854\C,0,2.0107847088,-0.0491290199,1.0202829245\O, 0,3.1676705559,-0.3086358772,1.270086728\C,0,-0.1657551289,-0.59433358 44,-0.2756065331\C,0,-1.0807798427,0.6208257555,-0.0614359236\C,0,-2.4 332947063,0.4463855029,-0.7576218383\O,0,-2.5476845664,-0.0556076547,- 1.8665217504\N,0,-3.5042054084,0.9826502424,-0.092272315\O,0,1.1982214 698,0.5541342165,1.9211248026\H,0,3.050486916,-1.278999338,-0.85483938 82\H,0,1.8240631571,-1.4433335965,-1.9441304488\H,0,1.4797663628,0.669 9280809,-0.8677416927\H,0,-0.438766472,-1.0399632187,-1.2383924186\H,0 ,-0.3457580662,-1.3618508035,0.4838231862\H,0,-0.6310022097,1.50598881 45,-0.5347161281\H,0,-1.1950463913,0.855890078,1.000281852\H,0,-4.4172 462349,0.8437194427,-0.5052395562\H,0,-3.4691132394,1.202962118,0.8919 159255\H,0,1.757176863,0.7408065126,2.7001227741\\Version=IA64L-G03Rev C.02\State=1-A\HF=-528.2866902\RMSD=4.784e-09\Dipole=-0.5143704,1.0565 145,0.9869249\PG=C01 [X(C5H10N2O3)]\\@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 01:53:25 2006.