Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-22495.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 22496. 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 17-May-2006 ****************************************** %mem=1gb %nproc=2 Will use up to 2 processors via shared memory. %chk=temp.chk ------------------------- #t b3lyp/6-31g* opt=gdiis ------------------------- ---------------------- DL_pipecolic_acid_3698 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.1546 2.1749 -0.7671 C -1.3981 -1.0108 0.4033 C -0.2497 -1.9944 0.0892 C 1.1153 -1.4019 0.5183 C 1.3457 0.0536 0.0261 C 0.0886 0.9855 0.0709 O -0.7554 2.9984 -0.7612 N -1.1508 0.2605 -0.3059 O 1.0865 2.4201 -1.5206 H -2.3484 -1.4222 0.0588 H -1.4824 -0.8399 1.4807 H -0.2426 -2.2011 -0.9852 H -0.424 -2.9427 0.6039 H 1.9129 -2.0448 0.1332 H 1.1843 -1.4347 1.6088 H 2.1403 0.5027 0.6304 H 1.7279 -0.0127 -0.9956 H -0.0325 1.3284 1.1039 H -0.7291 3.7052 -1.2868 H -1.9428 0.8759 -0.1052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4565 estimate D2E/DX2 ! ! R2 R(1,7) 1.2273 estimate D2E/DX2 ! ! R3 R(1,9) 1.2232 estimate D2E/DX2 ! ! R4 R(2,3) 1.5443 estimate D2E/DX2 ! ! R5 R(2,8) 1.4766 estimate D2E/DX2 ! ! R6 R(2,10) 1.0913 estimate D2E/DX2 ! ! R7 R(2,11) 1.0941 estimate D2E/DX2 ! ! R8 R(3,4) 1.5487 estimate D2E/DX2 ! ! R9 R(3,12) 1.0941 estimate D2E/DX2 ! ! R10 R(3,13) 1.093 estimate D2E/DX2 ! ! R11 R(4,5) 1.5536 estimate D2E/DX2 ! ! R12 R(4,14) 1.0944 estimate D2E/DX2 ! ! R13 R(4,15) 1.0932 estimate D2E/DX2 ! ! R14 R(5,6) 1.5655 estimate D2E/DX2 ! ! R15 R(5,16) 1.0946 estimate D2E/DX2 ! ! R16 R(5,17) 1.0929 estimate D2E/DX2 ! ! R17 R(6,8) 1.4845 estimate D2E/DX2 ! ! R18 R(6,18) 1.0951 estimate D2E/DX2 ! ! R19 R(7,19) 0.8812 estimate D2E/DX2 ! ! R20 R(8,20) 1.0229 estimate D2E/DX2 ! ! A1 A(6,1,7) 120.7693 estimate D2E/DX2 ! ! A2 A(6,1,9) 123.5481 estimate D2E/DX2 ! ! A3 A(7,1,9) 115.6789 estimate D2E/DX2 ! ! A4 A(3,2,8) 109.0341 estimate D2E/DX2 ! ! A5 A(3,2,10) 110.0736 estimate D2E/DX2 ! ! A6 A(3,2,11) 110.9197 estimate D2E/DX2 ! ! A7 A(8,2,10) 108.5893 estimate D2E/DX2 ! ! A8 A(8,2,11) 110.5715 estimate D2E/DX2 ! ! A9 A(10,2,11) 107.616 estimate D2E/DX2 ! ! A10 A(2,3,4) 110.818 estimate D2E/DX2 ! ! A11 A(2,3,12) 108.9578 estimate D2E/DX2 ! ! A12 A(2,3,13) 109.7697 estimate D2E/DX2 ! ! A13 A(4,3,12) 109.7939 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.0003 estimate D2E/DX2 ! ! A15 A(12,3,13) 107.4308 estimate D2E/DX2 ! ! A16 A(3,4,5) 113.6623 estimate D2E/DX2 ! ! A17 A(3,4,14) 108.6694 estimate D2E/DX2 ! ! A18 A(3,4,15) 108.6962 estimate D2E/DX2 ! ! A19 A(5,4,14) 109.3154 estimate D2E/DX2 ! ! A20 A(5,4,15) 109.559 estimate D2E/DX2 ! ! A21 A(14,4,15) 106.7015 estimate D2E/DX2 ! ! A22 A(4,5,6) 115.4373 estimate D2E/DX2 ! ! A23 A(4,5,16) 108.4881 estimate D2E/DX2 ! ! A24 A(4,5,17) 106.93 estimate D2E/DX2 ! ! A25 A(6,5,16) 108.8371 estimate D2E/DX2 ! ! A26 A(6,5,17) 110.1024 estimate D2E/DX2 ! ! A27 A(16,5,17) 106.6862 estimate D2E/DX2 ! ! A28 A(1,6,5) 115.6755 estimate D2E/DX2 ! ! A29 A(1,6,8) 106.8953 estimate D2E/DX2 ! ! A30 A(1,6,18) 106.9797 estimate D2E/DX2 ! ! A31 A(5,6,8) 111.8664 estimate D2E/DX2 ! ! A32 A(5,6,18) 107.5884 estimate D2E/DX2 ! ! A33 A(8,6,18) 107.4586 estimate D2E/DX2 ! ! A34 A(1,7,19) 120.8765 estimate D2E/DX2 ! ! A35 A(2,8,6) 116.0019 estimate D2E/DX2 ! ! A36 A(2,8,20) 107.1021 estimate D2E/DX2 ! ! A37 A(6,8,20) 107.6271 estimate D2E/DX2 ! ! D1 D(7,1,6,5) -176.9546 estimate D2E/DX2 ! ! D2 D(7,1,6,8) 57.7421 estimate D2E/DX2 ! ! D3 D(7,1,6,18) -57.1294 estimate D2E/DX2 ! ! D4 D(9,1,6,5) 3.7765 estimate D2E/DX2 ! ! D5 D(9,1,6,8) -121.5268 estimate D2E/DX2 ! ! D6 D(9,1,6,18) 123.6017 estimate D2E/DX2 ! ! D7 D(6,1,7,19) -178.0068 estimate D2E/DX2 ! ! D8 D(9,1,7,19) 1.317 estimate D2E/DX2 ! ! D9 D(8,2,3,4) 58.6402 estimate D2E/DX2 ! ! D10 D(8,2,3,12) -62.2689 estimate D2E/DX2 ! ! D11 D(8,2,3,13) -179.6583 estimate D2E/DX2 ! ! D12 D(10,2,3,4) 177.6592 estimate D2E/DX2 ! ! D13 D(10,2,3,12) 56.7502 estimate D2E/DX2 ! ! D14 D(10,2,3,13) -60.6392 estimate D2E/DX2 ! ! D15 D(11,2,3,4) -63.3522 estimate D2E/DX2 ! ! D16 D(11,2,3,12) 175.7387 estimate D2E/DX2 ! ! D17 D(11,2,3,13) 58.3493 estimate D2E/DX2 ! ! D18 D(3,2,8,6) -61.8269 estimate D2E/DX2 ! ! D19 D(3,2,8,20) 178.0016 estimate D2E/DX2 ! ! D20 D(10,2,8,6) 178.2329 estimate D2E/DX2 ! ! D21 D(10,2,8,20) 58.0614 estimate D2E/DX2 ! ! D22 D(11,2,8,6) 60.3758 estimate D2E/DX2 ! ! D23 D(11,2,8,20) -59.7957 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -48.7395 estimate D2E/DX2 ! ! D25 D(2,3,4,14) -170.6939 estimate D2E/DX2 ! ! D26 D(2,3,4,15) 73.5469 estimate D2E/DX2 ! ! D27 D(12,3,4,5) 71.6735 estimate D2E/DX2 ! ! D28 D(12,3,4,14) -50.2808 estimate D2E/DX2 ! ! D29 D(12,3,4,15) -166.04 estimate D2E/DX2 ! ! D30 D(13,3,4,5) -170.3057 estimate D2E/DX2 ! ! D31 D(13,3,4,14) 67.7399 estimate D2E/DX2 ! ! D32 D(13,3,4,15) -48.0193 estimate D2E/DX2 ! ! D33 D(3,4,5,6) 38.8147 estimate D2E/DX2 ! ! D34 D(3,4,5,16) 161.2285 estimate D2E/DX2 ! ! D35 D(3,4,5,17) -84.0474 estimate D2E/DX2 ! ! D36 D(14,4,5,6) 160.4101 estimate D2E/DX2 ! ! D37 D(14,4,5,16) -77.176 estimate D2E/DX2 ! ! D38 D(14,4,5,17) 37.548 estimate D2E/DX2 ! ! D39 D(15,4,5,6) -82.9938 estimate D2E/DX2 ! ! D40 D(15,4,5,16) 39.42 estimate D2E/DX2 ! ! D41 D(15,4,5,17) 154.1441 estimate D2E/DX2 ! ! D42 D(4,5,6,1) -160.6564 estimate D2E/DX2 ! ! D43 D(4,5,6,8) -37.9463 estimate D2E/DX2 ! ! D44 D(4,5,6,18) 79.851 estimate D2E/DX2 ! ! D45 D(16,5,6,1) 77.116 estimate D2E/DX2 ! ! D46 D(16,5,6,8) -160.1738 estimate D2E/DX2 ! ! D47 D(16,5,6,18) -42.3765 estimate D2E/DX2 ! ! D48 D(17,5,6,1) -39.4942 estimate D2E/DX2 ! ! D49 D(17,5,6,8) 83.216 estimate D2E/DX2 ! ! D50 D(17,5,6,18) -158.9867 estimate D2E/DX2 ! ! D51 D(1,6,8,2) 178.3427 estimate D2E/DX2 ! ! D52 D(1,6,8,20) -61.7698 estimate D2E/DX2 ! ! D53 D(5,6,8,2) 50.7666 estimate D2E/DX2 ! ! D54 D(5,6,8,20) 170.6541 estimate D2E/DX2 ! ! D55 D(18,6,8,2) -67.1083 estimate D2E/DX2 ! ! D56 D(18,6,8,20) 52.7792 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 120 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.732211 0.000000 3 C 4.275485 1.544328 0.000000 4 C 3.920293 2.546245 1.548679 0.000000 5 C 2.558867 2.967097 2.596842 1.553649 0.000000 6 C 1.456459 2.511171 2.999097 2.637036 1.565486 7 O 1.227309 4.224075 5.089888 4.949675 3.702203 8 N 2.362563 1.476593 2.460215 2.928837 2.526963 9 O 1.223243 4.652494 4.885151 4.331931 2.838977 10 H 4.459400 1.091330 2.175518 3.494105 3.978119 11 H 4.101389 1.094123 2.188308 2.826677 3.303385 12 H 4.399399 2.163314 1.094126 2.177872 2.937532 13 H 5.329564 2.172866 1.092964 2.179641 3.527535 14 H 4.659187 3.479200 2.163635 1.094435 2.176343 15 H 4.442341 2.881269 2.163054 1.093173 2.178538 16 H 2.948265 3.855195 3.498643 2.165801 1.094650 17 H 2.704270 3.567212 3.002470 2.144073 1.092860 18 H 2.062089 2.797778 3.481062 3.019091 2.164764 19 H 1.841964 5.054172 5.882911 5.722121 4.400305 20 H 2.554330 2.028523 3.338113 3.863819 3.392293 6 7 8 9 10 6 C 0.000000 7 O 2.335914 0.000000 8 N 1.484492 2.803522 0.000000 9 O 2.363631 2.074540 3.338395 0.000000 10 H 3.425804 4.769880 2.097315 5.390391 0.000000 11 H 2.790638 4.504130 2.124330 5.121977 1.763754 12 H 3.373346 5.229526 2.710304 4.838249 2.476089 13 H 3.997199 6.104915 3.408293 5.962779 2.512443 14 H 3.537608 5.775261 3.859206 4.832528 4.307185 15 H 3.069701 5.388108 3.463015 4.966104 3.857801 16 H 2.180736 4.068187 3.430256 3.068178 4.917356 17 H 2.195707 3.910044 2.972749 2.570123 4.440121 18 H 1.095141 2.605779 2.092496 3.054827 3.744520 19 H 3.147817 0.881200 3.606377 2.236638 5.542833 20 H 2.041962 2.518980 1.022869 3.683011 2.339374 11 12 13 14 15 11 H 0.000000 12 H 3.077439 0.000000 13 H 2.512122 1.762985 0.000000 14 H 3.846505 2.433399 2.547329 0.000000 15 H 2.735230 3.058145 2.422915 1.755128 0.000000 16 H 3.955950 3.949546 4.295011 2.605509 2.371649 17 H 4.137916 2.944838 3.971646 2.331919 3.016701 18 H 2.635472 4.106805 4.318051 4.013143 3.061086 19 H 5.374426 5.933972 6.918266 6.485296 6.201949 20 H 2.381390 3.623949 4.170286 4.842907 4.249167 16 17 18 19 20 16 H 0.000000 17 H 1.754875 0.000000 18 H 2.372139 3.050485 0.000000 19 H 4.707985 4.465918 3.442365 0.000000 20 H 4.165584 3.880266 2.305629 3.297603 0.000000 Framework group C1[X(C6H11NO2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782343 0.092994 0.012764 2 6 0 1.651577 -1.368696 0.045223 3 6 0 2.459346 -0.154621 -0.463188 4 6 0 1.987015 1.148801 0.227031 5 6 0 0.444782 1.336493 0.216295 6 6 0 -0.392740 0.033793 0.444936 7 8 0 -2.538461 -0.855821 0.198030 8 7 0 0.218076 -1.141100 -0.226068 9 8 0 -2.272107 1.057381 -0.558559 10 1 0 1.965421 -2.273272 -0.478460 11 1 0 1.819684 -1.529796 1.114284 12 1 0 2.328444 -0.068856 -1.546063 13 1 0 3.523984 -0.313347 -0.273654 14 1 0 2.458841 2.000601 -0.272574 15 1 0 2.348647 1.149913 1.258655 16 1 0 0.178691 2.067472 0.986440 17 1 0 0.185548 1.785709 -0.745654 18 1 0 -0.400855 -0.169818 1.520952 19 1 0 -3.372279 -0.831764 -0.086014 20 1 0 -0.283936 -1.974214 0.090423 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2571844 1.1202588 0.8987528 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 480.4849680163 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) 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) 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) = -440.425228484 A.U. after 14 cycles Convg = 0.6339D-08 -V/T = 2.0080 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19670 -19.10504 -14.32121 -10.30450 -10.22550 Alpha occ. eigenvalues -- -10.20825 -10.18300 -10.18261 -10.18008 -1.16353 Alpha occ. eigenvalues -- -0.99418 -0.90938 -0.78002 -0.77367 -0.70962 Alpha occ. eigenvalues -- -0.64374 -0.62513 -0.55124 -0.52189 -0.49896 Alpha occ. eigenvalues -- -0.47528 -0.47106 -0.43907 -0.43384 -0.41502 Alpha occ. eigenvalues -- -0.39789 -0.39005 -0.37158 -0.35220 -0.32708 Alpha occ. eigenvalues -- -0.32144 -0.31176 -0.29963 -0.25239 -0.22147 Alpha virt. eigenvalues -- 0.02254 0.07709 0.09615 0.11072 0.12658 Alpha virt. eigenvalues -- 0.13942 0.15249 0.16252 0.17204 0.18280 Alpha virt. eigenvalues -- 0.18814 0.19904 0.20745 0.22672 0.23533 Alpha virt. eigenvalues -- 0.25200 0.26650 0.28568 0.31284 0.36845 Alpha virt. eigenvalues -- 0.39894 0.51954 0.53011 0.54831 0.56235 Alpha virt. eigenvalues -- 0.57270 0.57986 0.59136 0.60997 0.63548 Alpha virt. eigenvalues -- 0.65144 0.65764 0.69690 0.71027 0.71902 Alpha virt. eigenvalues -- 0.75122 0.76650 0.79187 0.81567 0.83381 Alpha virt. eigenvalues -- 0.84386 0.85628 0.87272 0.88807 0.89374 Alpha virt. eigenvalues -- 0.89623 0.91285 0.92295 0.94018 0.94803 Alpha virt. eigenvalues -- 0.96070 0.97163 0.97694 0.98411 1.04446 Alpha virt. eigenvalues -- 1.08262 1.13213 1.17260 1.17741 1.21184 Alpha virt. eigenvalues -- 1.25578 1.31389 1.35292 1.35914 1.42281 Alpha virt. eigenvalues -- 1.44820 1.52028 1.57614 1.63833 1.64631 Alpha virt. eigenvalues -- 1.66255 1.70511 1.72286 1.75216 1.77658 Alpha virt. eigenvalues -- 1.79817 1.83377 1.85172 1.85813 1.88966 Alpha virt. eigenvalues -- 1.91463 1.94294 1.96240 1.96813 1.99831 Alpha virt. eigenvalues -- 2.03026 2.04631 2.09662 2.11145 2.12864 Alpha virt. eigenvalues -- 2.16449 2.17874 2.27065 2.28395 2.32822 Alpha virt. eigenvalues -- 2.34517 2.36931 2.39387 2.40806 2.43207 Alpha virt. eigenvalues -- 2.53889 2.55876 2.60272 2.64729 2.66502 Alpha virt. eigenvalues -- 2.69370 2.73649 2.77171 2.82173 2.90564 Alpha virt. eigenvalues -- 2.94719 3.07832 3.20470 3.86687 3.96085 Alpha virt. eigenvalues -- 4.15448 4.18368 4.30809 4.33446 4.48846 Alpha virt. eigenvalues -- 4.53049 4.66549 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.551302 2 C -0.126199 3 C -0.253495 4 C -0.280431 5 C -0.254384 6 C -0.033778 7 O -0.486750 8 N -0.576462 9 O -0.503265 10 H 0.142772 11 H 0.112155 12 H 0.147569 13 H 0.131552 14 H 0.142304 15 H 0.129575 16 H 0.142991 17 H 0.169421 18 H 0.127416 19 H 0.415262 20 H 0.302442 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.551302 2 C 0.128729 3 C 0.025626 4 C -0.008551 5 C 0.058028 6 C 0.093638 7 O -0.071488 8 N -0.274020 9 O -0.503265 10 H 0.000000 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): = 1308.6621 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5340 Y= -2.0944 Z= 1.6882 Tot= 2.7426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.143040741 RMS 0.019361893 Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00352 0.00451 0.00873 0.01342 0.01685 Eigenvalues --- 0.01927 0.02196 0.02971 0.03601 0.03968 Eigenvalues --- 0.03976 0.04461 0.04694 0.04877 0.05219 Eigenvalues --- 0.05339 0.05931 0.06603 0.07345 0.07943 Eigenvalues --- 0.08430 0.08710 0.08735 0.08971 0.09357 Eigenvalues --- 0.12045 0.12227 0.14837 0.16000 0.17020 Eigenvalues --- 0.18324 0.21289 0.24999 0.25000 0.25806 Eigenvalues --- 0.26911 0.27150 0.27601 0.33191 0.33938 Eigenvalues --- 0.34225 0.34281 0.34305 0.34340 0.34341 Eigenvalues --- 0.34449 0.34472 0.34484 0.34659 0.37411 Eigenvalues --- 0.43883 0.76565 0.92217 0.939611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=1.310D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.550D-01. Angle between NR and scaled steps= 62.84 degrees. Angle between quadratic step and forces= 27.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02731685 RMS(Int)= 0.00119113 Iteration 2 RMS(Cart)= 0.00194448 RMS(Int)= 0.00006274 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00006265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75231 0.03512 0.00000 0.06638 0.06638 2.81868 R2 2.31928 0.14304 0.00000 0.13279 0.13279 2.45207 R3 2.31159 0.02204 0.00000 0.02013 0.02013 2.33173 R4 2.91836 -0.01102 0.00000 -0.02517 -0.02517 2.89319 R5 2.79036 -0.00640 0.00000 -0.01268 -0.01264 2.77771 R6 2.06231 0.00254 0.00000 0.00507 0.00507 2.06739 R7 2.06759 0.00846 0.00000 0.01696 0.01696 2.08456 R8 2.92658 -0.00765 0.00000 -0.01734 -0.01734 2.90924 R9 2.06760 0.00165 0.00000 0.00331 0.00331 2.07091 R10 2.06540 0.00257 0.00000 0.00514 0.00514 2.07054 R11 2.93597 -0.00548 0.00000 -0.01274 -0.01278 2.92319 R12 2.06818 0.00081 0.00000 0.00162 0.00162 2.06981 R13 2.06580 0.00389 0.00000 0.00778 0.00778 2.07358 R14 2.95834 -0.01707 0.00000 -0.04092 -0.04093 2.91741 R15 2.06859 0.00007 0.00000 0.00014 0.00014 2.06873 R16 2.06521 0.00078 0.00000 0.00155 0.00155 2.06676 R17 2.80528 -0.00079 0.00000 -0.00189 -0.00189 2.80339 R18 2.06952 0.01056 0.00000 0.02124 0.02124 2.09076 R19 1.66523 0.11420 0.00000 0.12404 0.12404 1.78927 R20 1.93294 -0.00361 0.00000 -0.00607 -0.00607 1.92687 A1 2.10782 -0.04410 0.00000 -0.10888 -0.10888 1.99894 A2 2.15632 -0.00687 0.00000 -0.01696 -0.01697 2.13935 A3 2.01898 0.05098 0.00000 0.12590 0.12590 2.14487 A4 1.90300 0.00128 0.00000 0.00370 0.00373 1.90673 A5 1.92115 0.00119 0.00000 0.00318 0.00322 1.92437 A6 1.93591 -0.00382 0.00000 -0.01289 -0.01298 1.92293 A7 1.89524 -0.00337 0.00000 -0.01139 -0.01142 1.88382 A8 1.92984 0.00414 0.00000 0.01570 0.01577 1.94561 A9 1.87825 0.00057 0.00000 0.00167 0.00170 1.87995 A10 1.93414 0.00006 0.00000 -0.00009 -0.00022 1.93392 A11 1.90167 -0.00155 0.00000 -0.00558 -0.00555 1.89613 A12 1.91584 0.00069 0.00000 0.00200 0.00205 1.91789 A13 1.91626 0.00124 0.00000 0.00347 0.00354 1.91980 A14 1.91987 -0.00076 0.00000 -0.00130 -0.00130 1.91857 A15 1.87502 0.00033 0.00000 0.00152 0.00150 1.87652 A16 1.98378 0.00048 0.00000 -0.00141 -0.00145 1.98233 A17 1.89664 0.00145 0.00000 0.00557 0.00559 1.90223 A18 1.89711 -0.00036 0.00000 0.00105 0.00104 1.89814 A19 1.90791 -0.00212 0.00000 -0.00811 -0.00809 1.89983 A20 1.91216 0.00062 0.00000 0.00386 0.00387 1.91603 A21 1.86229 -0.00009 0.00000 -0.00088 -0.00089 1.86141 A22 2.01476 -0.00382 0.00000 -0.01118 -0.01121 2.00355 A23 1.89347 0.00128 0.00000 0.00532 0.00522 1.89869 A24 1.86628 0.00739 0.00000 0.02733 0.02730 1.89358 A25 1.89957 -0.00053 0.00000 -0.00617 -0.00615 1.89342 A26 1.92165 -0.00328 0.00000 -0.01246 -0.01239 1.90926 A27 1.86202 -0.00072 0.00000 -0.00170 -0.00194 1.86009 A28 2.01892 -0.01095 0.00000 -0.03637 -0.03637 1.98254 A29 1.86567 0.00147 0.00000 0.00430 0.00436 1.87003 A30 1.86715 0.00273 0.00000 0.00706 0.00688 1.87403 A31 1.95244 0.00542 0.00000 0.01336 0.01318 1.96562 A32 1.87777 0.00054 0.00000 0.00203 0.00188 1.87966 A33 1.87551 0.00144 0.00000 0.01263 0.01253 1.88803 A34 2.10969 -0.03355 0.00000 -0.10650 -0.10650 2.00320 A35 2.02461 -0.00807 0.00000 -0.02558 -0.02547 1.99914 A36 1.86928 0.00468 0.00000 0.01535 0.01526 1.88454 A37 1.87845 0.00060 0.00000 0.00087 0.00100 1.87945 D1 -3.08844 0.00169 0.00000 0.00389 0.00386 -3.08458 D2 1.00779 0.00116 0.00000 0.00872 0.00868 1.01646 D3 -0.99710 -0.00250 0.00000 -0.01120 -0.01125 -1.00835 D4 0.06591 0.00052 0.00000 -0.00261 -0.00255 0.06336 D5 -2.12104 -0.00001 0.00000 0.00223 0.00227 -2.11878 D6 2.15726 -0.00367 0.00000 -0.01769 -0.01766 2.13960 D7 -3.10681 -0.00033 0.00000 -0.00239 -0.00252 -3.10933 D8 0.02299 0.00041 0.00000 0.00277 0.00291 0.02589 D9 1.02346 0.00269 0.00000 0.00857 0.00862 1.03208 D10 -1.08680 0.00212 0.00000 0.00795 0.00796 -1.07883 D11 -3.13563 0.00223 0.00000 0.00821 0.00821 -3.12742 D12 3.10074 0.00006 0.00000 -0.00119 -0.00114 3.09960 D13 0.99048 -0.00050 0.00000 -0.00181 -0.00180 0.98868 D14 -1.05835 -0.00039 0.00000 -0.00155 -0.00155 -1.05990 D15 -1.10571 -0.00087 0.00000 -0.00520 -0.00514 -1.11084 D16 3.06722 -0.00144 0.00000 -0.00583 -0.00579 3.06143 D17 1.01839 -0.00133 0.00000 -0.00556 -0.00554 1.01284 D18 -1.07908 -0.00057 0.00000 -0.00472 -0.00468 -1.08376 D19 3.10671 0.00035 0.00000 -0.00089 -0.00081 3.10590 D20 3.11075 -0.00076 0.00000 -0.00399 -0.00398 3.10677 D21 1.01336 0.00016 0.00000 -0.00016 -0.00012 1.01324 D22 1.05376 -0.00183 0.00000 -0.00825 -0.00819 1.04557 D23 -1.04363 -0.00091 0.00000 -0.00441 -0.00432 -1.04795 D24 -0.85067 -0.00032 0.00000 -0.00310 -0.00308 -0.85375 D25 -2.97917 0.00102 0.00000 0.00420 0.00420 -2.97497 D26 1.28364 0.00054 0.00000 0.00167 0.00166 1.28530 D27 1.25094 -0.00141 0.00000 -0.00785 -0.00784 1.24310 D28 -0.87757 -0.00007 0.00000 -0.00055 -0.00055 -0.87812 D29 -2.89794 -0.00055 0.00000 -0.00308 -0.00310 -2.90104 D30 -2.97240 -0.00072 0.00000 -0.00468 -0.00464 -2.97704 D31 1.18229 0.00063 0.00000 0.00262 0.00264 1.18493 D32 -0.83809 0.00014 0.00000 0.00010 0.00010 -0.83799 D33 0.67744 0.00125 0.00000 0.01068 0.01060 0.68805 D34 2.81397 -0.00112 0.00000 -0.00108 -0.00117 2.81279 D35 -1.46690 0.00242 0.00000 0.01344 0.01349 -1.45342 D36 2.79968 0.00189 0.00000 0.01096 0.01092 2.81061 D37 -1.34698 -0.00047 0.00000 -0.00079 -0.00086 -1.34783 D38 0.65534 0.00307 0.00000 0.01372 0.01381 0.66914 D39 -1.44852 0.00093 0.00000 0.00746 0.00742 -1.44110 D40 0.68801 -0.00144 0.00000 -0.00430 -0.00436 0.68365 D41 2.69032 0.00210 0.00000 0.01022 0.01030 2.70063 D42 -2.80398 -0.00362 0.00000 -0.01499 -0.01491 -2.81890 D43 -0.66229 -0.00572 0.00000 -0.02664 -0.02666 -0.68895 D44 1.39366 -0.00054 0.00000 -0.00237 -0.00238 1.39128 D45 1.34593 -0.00219 0.00000 -0.00931 -0.00926 1.33667 D46 -2.79556 -0.00430 0.00000 -0.02097 -0.02101 -2.81657 D47 -0.73961 0.00089 0.00000 0.00331 0.00327 -0.73634 D48 -0.68930 0.00084 0.00000 0.00336 0.00341 -0.68590 D49 1.45239 -0.00127 0.00000 -0.00829 -0.00834 1.44405 D50 -2.77484 0.00392 0.00000 0.01598 0.01594 -2.75891 D51 3.11267 -0.00464 0.00000 -0.01417 -0.01422 3.09845 D52 -1.07809 -0.00340 0.00000 -0.01031 -0.01029 -1.08838 D53 0.88604 0.00454 0.00000 0.01998 0.02007 0.90611 D54 2.97848 0.00578 0.00000 0.02384 0.02400 3.00247 D55 -1.17126 -0.00010 0.00000 0.00207 0.00203 -1.16923 D56 0.92117 0.00115 0.00000 0.00594 0.00595 0.92712 Item Value Threshold Converged? Maximum Force 0.143041 0.000450 NO RMS Force 0.019362 0.000300 NO Maximum Displacement 0.146969 0.001800 NO RMS Displacement 0.027279 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.747961 0.000000 3 C 4.273763 1.531010 0.000000 4 C 3.906756 2.527535 1.539504 0.000000 5 C 2.539960 2.948334 2.582274 1.546888 0.000000 6 C 1.491584 2.484525 2.965943 2.603709 1.543828 7 O 1.297579 4.182945 5.064471 4.934951 3.707122 8 N 2.393778 1.469903 2.447107 2.917794 2.519131 9 O 1.233897 4.659045 4.865587 4.293270 2.800083 10 H 4.478726 1.094014 2.168122 3.480074 3.961655 11 H 4.130355 1.103100 2.173891 2.804179 3.289257 12 H 4.392502 2.148828 1.095878 2.173679 2.923504 13 H 5.332003 2.164666 1.095684 2.172637 3.515947 14 H 4.634452 3.463605 2.160353 1.095295 2.165058 15 H 4.435116 2.867912 2.158805 1.097291 2.178477 16 H 2.911598 3.837104 3.487048 2.163797 1.094723 17 H 2.649502 3.550966 3.003682 2.159240 1.093683 18 H 2.105818 2.782741 3.457057 2.991580 2.155434 19 H 1.899977 5.074154 5.908622 5.750399 4.436010 20 H 2.583904 2.031119 3.327583 3.851081 3.378556 6 7 8 9 10 6 C 0.000000 7 O 2.348544 0.000000 8 N 1.483492 2.780388 0.000000 9 O 2.393574 2.223777 3.369180 0.000000 10 H 3.403346 4.723069 2.085152 5.405965 0.000000 11 H 2.772262 4.461399 2.136505 5.138997 1.774273 12 H 3.343804 5.215487 2.690707 4.816151 2.463272 13 H 3.965940 6.076069 3.398637 5.944151 2.508142 14 H 3.504273 5.769788 3.847403 4.774233 4.296830 15 H 3.039526 5.363537 3.458885 4.932803 3.848452 16 H 2.157198 4.064686 3.421521 3.005086 4.901710 17 H 2.168137 3.912153 2.953086 2.487999 4.424750 18 H 1.106383 2.598443 2.109222 3.092009 3.733146 19 H 3.203935 0.946840 3.637958 2.371133 5.557406 20 H 2.039475 2.459843 1.019655 3.720093 2.335903 11 12 13 14 15 11 H 0.000000 12 H 3.067445 0.000000 13 H 2.494299 1.767565 0.000000 14 H 3.826267 2.434513 2.545691 0.000000 15 H 2.708952 3.059094 2.417077 1.758543 0.000000 16 H 3.939264 3.939063 4.286759 2.598286 2.374337 17 H 4.128473 2.944449 3.978560 2.348613 3.034781 18 H 2.617747 4.089879 4.291790 3.985107 3.026632 19 H 5.398992 5.963058 6.944362 6.515617 6.225798 20 H 2.406108 3.605099 4.165029 4.829209 4.244047 16 17 18 19 20 16 H 0.000000 17 H 1.754328 0.000000 18 H 2.351124 3.037269 0.000000 19 H 4.728898 4.483563 3.488781 0.000000 20 H 4.149663 3.849485 2.322850 3.302953 0.000000 Framework group C1[X(C6H11NO2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795744 0.124039 -0.007548 2 6 0 1.646972 -1.357052 0.028432 3 6 0 2.446086 -0.143885 -0.454924 4 6 0 1.967904 1.140544 0.246257 5 6 0 0.431851 1.322051 0.224803 6 6 0 -0.376485 0.024541 0.440366 7 8 0 -2.509820 -0.933902 0.226054 8 7 0 0.220749 -1.141970 -0.254842 9 8 0 -2.248737 1.129409 -0.561200 10 1 0 1.964574 -2.257244 -0.506029 11 1 0 1.824151 -1.525316 1.104129 12 1 0 2.317464 -0.049086 -1.539091 13 1 0 3.513322 -0.299564 -0.261800 14 1 0 2.433298 2.005548 -0.238355 15 1 0 2.326215 1.130664 1.283350 16 1 0 0.150707 2.039380 1.002502 17 1 0 0.148944 1.771549 -0.731260 18 1 0 -0.386833 -0.188815 1.525932 19 1 0 -3.403975 -0.884938 -0.081508 20 1 0 -0.288169 -1.973873 0.042874 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1748190 1.1334011 0.9021882 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.5313534423 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) 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) 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) = -440.458955352 A.U. after 13 cycles Convg = 0.3798D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.042597548 RMS 0.006214248 Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.78D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00357 0.00454 0.00880 0.01342 0.01714 Eigenvalues --- 0.02004 0.02195 0.03029 0.03648 0.03976 Eigenvalues --- 0.04050 0.04476 0.04710 0.04886 0.05275 Eigenvalues --- 0.05384 0.05943 0.06535 0.07262 0.07938 Eigenvalues --- 0.08417 0.08627 0.08663 0.08961 0.09259 Eigenvalues --- 0.12002 0.12205 0.14763 0.15542 0.16831 Eigenvalues --- 0.18325 0.21210 0.24285 0.25759 0.26876 Eigenvalues --- 0.27088 0.27473 0.29953 0.33145 0.33906 Eigenvalues --- 0.34273 0.34285 0.34302 0.34334 0.34344 Eigenvalues --- 0.34453 0.34474 0.34484 0.34657 0.36585 Eigenvalues --- 0.43875 0.69192 0.84409 1.011571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.37343 -0.37343 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.04875995 RMS(Int)= 0.00118532 Iteration 2 RMS(Cart)= 0.00163196 RMS(Int)= 0.00032311 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00032311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032311 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81868 0.01699 0.00822 0.01158 0.01980 2.83849 R2 2.45207 0.04260 0.01644 0.00689 0.02333 2.47540 R3 2.33173 -0.02339 0.00249 -0.01347 -0.01098 2.32075 R4 2.89319 -0.00368 -0.00312 0.00139 -0.00132 2.89186 R5 2.77771 -0.00262 -0.00157 0.00025 -0.00107 2.77664 R6 2.06739 0.00108 0.00063 0.00070 0.00133 2.06872 R7 2.08456 0.00339 0.00210 0.00209 0.00419 2.08875 R8 2.90924 -0.00317 -0.00215 -0.00109 -0.00308 2.90616 R9 2.07091 0.00081 0.00041 0.00060 0.00101 2.07192 R10 2.07054 0.00091 0.00064 0.00047 0.00111 2.07165 R11 2.92319 -0.00245 -0.00158 -0.00461 -0.00645 2.91675 R12 2.06981 0.00055 0.00020 0.00049 0.00069 2.07050 R13 2.07358 0.00132 0.00096 0.00065 0.00161 2.07519 R14 2.91741 -0.00536 -0.00507 -0.00664 -0.01212 2.90530 R15 2.06873 0.00032 0.00002 0.00041 0.00042 2.06915 R16 2.06676 0.00029 0.00019 0.00016 0.00035 2.06711 R17 2.80339 -0.00215 -0.00023 -0.00346 -0.00381 2.79958 R18 2.09076 0.00300 0.00263 0.00098 0.00361 2.09438 R19 1.78927 0.02628 0.01536 0.00189 0.01725 1.80651 R20 1.92687 -0.00154 -0.00075 -0.00082 -0.00157 1.92530 A1 1.99894 -0.01243 -0.01348 -0.00494 -0.01843 1.98050 A2 2.13935 0.01186 -0.00210 0.02438 0.02226 2.16162 A3 2.14487 0.00058 0.01559 -0.01939 -0.00382 2.14106 A4 1.90673 0.00099 0.00046 0.00471 0.00494 1.91167 A5 1.92437 0.00045 0.00040 0.00207 0.00268 1.92704 A6 1.92293 -0.00196 -0.00161 -0.00642 -0.00813 1.91480 A7 1.88382 -0.00157 -0.00141 -0.00100 -0.00238 1.88143 A8 1.94561 0.00206 0.00195 0.00348 0.00556 1.95116 A9 1.87995 0.00002 0.00021 -0.00279 -0.00261 1.87734 A10 1.93392 -0.00003 -0.00003 -0.00241 -0.00302 1.93090 A11 1.89613 -0.00069 -0.00069 -0.00150 -0.00206 1.89407 A12 1.91789 0.00037 0.00025 0.00173 0.00220 1.92009 A13 1.91980 0.00052 0.00044 -0.00013 0.00050 1.92030 A14 1.91857 -0.00023 -0.00016 0.00202 0.00200 1.92057 A15 1.87652 0.00007 0.00019 0.00035 0.00044 1.87697 A16 1.98233 -0.00067 -0.00018 -0.01337 -0.01452 1.96780 A17 1.90223 0.00098 0.00069 0.00780 0.00892 1.91115 A18 1.89814 0.00047 0.00013 0.00236 0.00262 1.90076 A19 1.89983 -0.00065 -0.00100 0.00208 0.00144 1.90127 A20 1.91603 0.00029 0.00048 0.00173 0.00246 1.91849 A21 1.86141 -0.00040 -0.00011 0.00023 -0.00005 1.86136 A22 2.00355 -0.00143 -0.00139 -0.01892 -0.02204 1.98152 A23 1.89869 0.00058 0.00065 0.00836 0.00943 1.90812 A24 1.89358 0.00373 0.00338 0.01065 0.01443 1.90801 A25 1.89342 -0.00087 -0.00076 0.00133 0.00128 1.89470 A26 1.90926 -0.00150 -0.00153 -0.00178 -0.00285 1.90641 A27 1.86009 -0.00046 -0.00024 0.00177 0.00114 1.86123 A28 1.98254 -0.00496 -0.00450 -0.00751 -0.01156 1.97099 A29 1.87003 0.00055 0.00054 0.00234 0.00321 1.87325 A30 1.87403 0.00002 0.00085 -0.00404 -0.00347 1.87056 A31 1.96562 0.00187 0.00163 -0.01477 -0.01447 1.95115 A32 1.87966 0.00078 0.00023 0.00770 0.00816 1.88782 A33 1.88803 0.00196 0.00155 0.01798 0.01984 1.90787 A34 2.00320 -0.02067 -0.01319 -0.03694 -0.05012 1.95307 A35 1.99914 -0.00387 -0.00315 -0.01112 -0.01494 1.98420 A36 1.88454 0.00276 0.00189 0.00869 0.01084 1.89538 A37 1.87945 -0.00018 0.00012 0.00232 0.00282 1.88227 D1 -3.08458 0.00048 0.00048 -0.01053 -0.01048 -3.09507 D2 1.01646 0.00104 0.00107 0.01185 0.01339 1.02985 D3 -1.00835 -0.00151 -0.00139 -0.00815 -0.00953 -1.01788 D4 0.06336 -0.00016 -0.00032 -0.01872 -0.01949 0.04387 D5 -2.11878 0.00041 0.00028 0.00366 0.00438 -2.11440 D6 2.13960 -0.00214 -0.00219 -0.01634 -0.01854 2.12105 D7 -3.10933 -0.00019 -0.00031 -0.00260 -0.00288 -3.11220 D8 0.02589 0.00049 0.00036 0.00580 0.00612 0.03201 D9 1.03208 0.00121 0.00107 -0.01447 -0.01341 1.01867 D10 -1.07883 0.00104 0.00099 -0.01185 -0.01084 -1.08967 D11 -3.12742 0.00116 0.00102 -0.01237 -0.01142 -3.13884 D12 3.09960 0.00017 -0.00014 -0.01158 -0.01169 3.08791 D13 0.98868 0.00000 -0.00022 -0.00896 -0.00912 0.97956 D14 -1.05990 0.00012 -0.00019 -0.00948 -0.00970 -1.06960 D15 -1.11084 -0.00074 -0.00064 -0.01774 -0.01829 -1.12914 D16 3.06143 -0.00091 -0.00072 -0.01512 -0.01573 3.04570 D17 1.01284 -0.00079 -0.00069 -0.01564 -0.01631 0.99654 D18 -1.08376 -0.00071 -0.00058 0.00333 0.00305 -1.08071 D19 3.10590 0.00001 -0.00010 0.00127 0.00136 3.10726 D20 3.10677 -0.00090 -0.00049 -0.00129 -0.00161 3.10515 D21 1.01324 -0.00018 -0.00001 -0.00334 -0.00330 1.00994 D22 1.04557 -0.00115 -0.00101 0.00073 -0.00015 1.04542 D23 -1.04795 -0.00043 -0.00054 -0.00133 -0.00184 -1.04979 D24 -0.85375 -0.00012 -0.00038 -0.02837 -0.02861 -0.88236 D25 -2.97497 0.00046 0.00052 -0.02770 -0.02708 -3.00205 D26 1.28530 0.00014 0.00021 -0.03351 -0.03338 1.25191 D27 1.24310 -0.00067 -0.00097 -0.03187 -0.03278 1.21032 D28 -0.87812 -0.00009 -0.00007 -0.03120 -0.03125 -0.90937 D29 -2.90104 -0.00041 -0.00038 -0.03701 -0.03755 -2.93859 D30 -2.97704 -0.00041 -0.00057 -0.03030 -0.03072 -3.00775 D31 1.18493 0.00016 0.00033 -0.02963 -0.02919 1.15574 D32 -0.83799 -0.00015 0.00001 -0.03544 -0.03549 -0.87348 D33 0.68805 0.00157 0.00131 0.08597 0.08687 0.77491 D34 2.81279 -0.00010 -0.00015 0.08102 0.08048 2.89327 D35 -1.45342 0.00166 0.00167 0.09329 0.09497 -1.35844 D36 2.81061 0.00190 0.00135 0.08850 0.08959 2.90020 D37 -1.34783 0.00023 -0.00011 0.08355 0.08320 -1.26463 D38 0.66914 0.00199 0.00171 0.09583 0.09770 0.76684 D39 -1.44110 0.00122 0.00092 0.09094 0.09174 -1.34936 D40 0.68365 -0.00046 -0.00054 0.08599 0.08535 0.76900 D41 2.70063 0.00131 0.00128 0.09826 0.09984 2.80047 D42 -2.81890 -0.00269 -0.00185 -0.08577 -0.08759 -2.90649 D43 -0.68895 -0.00429 -0.00330 -0.09986 -0.10288 -0.79183 D44 1.39128 -0.00024 -0.00030 -0.08139 -0.08173 1.30954 D45 1.33667 -0.00181 -0.00115 -0.08471 -0.08583 1.25085 D46 -2.81657 -0.00341 -0.00260 -0.09879 -0.10112 -2.91769 D47 -0.73634 0.00064 0.00041 -0.08033 -0.07997 -0.81631 D48 -0.68590 0.00003 0.00042 -0.08659 -0.08634 -0.77224 D49 1.44405 -0.00157 -0.00103 -0.10067 -0.10164 1.34241 D50 -2.75891 0.00248 0.00197 -0.08221 -0.08049 -2.83940 D51 3.09845 -0.00168 -0.00176 0.03660 0.03467 3.13311 D52 -1.08838 -0.00076 -0.00127 0.04223 0.04092 -1.04747 D53 0.90611 0.00298 0.00249 0.05449 0.05663 0.96275 D54 3.00247 0.00391 0.00297 0.06012 0.06288 3.06536 D55 -1.16923 -0.00041 0.00025 0.04205 0.04235 -1.12688 D56 0.92712 0.00052 0.00074 0.04768 0.04860 0.97573 Item Value Threshold Converged? Maximum Force 0.042598 0.000450 NO RMS Force 0.006214 0.000300 NO Maximum Displacement 0.228910 0.001800 NO RMS Displacement 0.049154 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.751169 0.000000 3 C 4.290192 1.530309 0.000000 4 C 3.901956 2.522986 1.537876 0.000000 5 C 2.533618 2.938821 2.565732 1.543476 0.000000 6 C 1.502063 2.470356 2.952098 2.576988 1.537417 7 O 1.309926 4.172684 5.073359 4.921196 3.704944 8 N 2.403454 1.469334 2.450350 2.910242 2.499914 9 O 1.228086 4.677611 4.910994 4.323390 2.813639 10 H 4.486771 1.094719 2.169972 3.477815 3.944243 11 H 4.124156 1.105317 2.168990 2.802120 3.307066 12 H 4.432052 2.147087 1.096413 2.173008 2.890264 13 H 5.343257 2.166090 1.096272 2.173098 3.506340 14 H 4.656065 3.466250 2.165755 1.095662 2.163401 15 H 4.376490 2.848960 2.159945 1.098142 2.177907 16 H 2.862559 3.861116 3.488905 2.167926 1.094946 17 H 2.664234 3.488529 2.951283 2.167048 1.093869 18 H 2.113687 2.764213 3.418475 2.930452 2.157386 19 H 1.887865 5.072777 5.922460 5.733295 4.417972 20 H 2.574720 2.037591 3.333651 3.845517 3.366000 6 7 8 9 10 6 C 0.000000 7 O 2.353645 0.000000 8 N 1.481474 2.787569 0.000000 9 O 2.412365 2.227337 3.381673 0.000000 10 H 3.392492 4.721359 2.083431 5.425556 0.000000 11 H 2.760815 4.427422 2.141632 5.148833 1.774939 12 H 3.342637 5.258490 2.698529 4.885761 2.460451 13 H 3.947947 6.075343 3.402318 5.987321 2.515909 14 H 3.494607 5.786171 3.856613 4.839919 4.303605 15 H 2.970176 5.283209 3.423478 4.911755 3.838668 16 H 2.152693 4.036724 3.418746 2.939535 4.917130 17 H 2.160547 3.925535 2.882158 2.554835 4.341379 18 H 1.108296 2.599301 2.123470 3.099707 3.724775 19 H 3.202730 0.955966 3.647767 2.334341 5.568866 20 H 2.039094 2.441213 1.018825 3.703477 2.340991 11 12 13 14 15 11 H 0.000000 12 H 3.063652 0.000000 13 H 2.483919 1.768757 0.000000 14 H 3.820655 2.452553 2.542588 0.000000 15 H 2.686046 3.063639 2.432246 1.759486 0.000000 16 H 4.007152 3.907684 4.301750 2.571005 2.408092 17 H 4.103323 2.861141 3.937807 2.389703 3.055578 18 H 2.595162 4.069239 4.241972 3.929368 2.905680 19 H 5.375604 6.011695 6.951589 6.529163 6.143230 20 H 2.420642 3.613173 4.173102 4.837477 4.208684 16 17 18 19 20 16 H 0.000000 17 H 1.755402 0.000000 18 H 2.380797 3.047014 0.000000 19 H 4.669409 4.483072 3.489329 0.000000 20 H 4.159438 3.781351 2.358802 3.292585 0.000000 Framework group C1[X(C6H11NO2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.798888 0.127526 -0.004055 2 6 0 1.648403 -1.351333 0.016833 3 6 0 2.463020 -0.132321 -0.421636 4 6 0 1.958935 1.138281 0.283014 5 6 0 0.430554 1.319105 0.166094 6 6 0 -0.361785 0.026494 0.421060 7 8 0 -2.497747 -0.948722 0.258991 8 7 0 0.228889 -1.130287 -0.291490 9 8 0 -2.284593 1.117916 -0.543882 10 1 0 1.973937 -2.243825 -0.527128 11 1 0 1.809872 -1.539792 1.093930 12 1 0 2.367404 -0.022041 -1.508290 13 1 0 3.524503 -0.290113 -0.197657 14 1 0 2.454670 2.015880 -0.146571 15 1 0 2.251142 1.098233 1.340807 16 1 0 0.099530 2.077860 0.882768 17 1 0 0.186388 1.700896 -0.829480 18 1 0 -0.356233 -0.172795 1.511276 19 1 0 -3.401135 -0.870107 -0.043633 20 1 0 -0.295015 -1.962244 -0.024325 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2034535 1.1287855 0.8999433 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.5639490347 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) 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) 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) = -440.464513748 A.U. after 12 cycles Convg = 0.5189D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.033721672 RMS 0.004574700 Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00324 0.00457 0.00876 0.01338 0.01723 Eigenvalues --- 0.02002 0.02206 0.03092 0.03772 0.03976 Eigenvalues --- 0.04177 0.04463 0.04725 0.04896 0.05314 Eigenvalues --- 0.05453 0.05951 0.06456 0.07197 0.07910 Eigenvalues --- 0.08278 0.08473 0.08588 0.08921 0.09079 Eigenvalues --- 0.12022 0.12113 0.14620 0.15938 0.16596 Eigenvalues --- 0.18119 0.21249 0.24880 0.25832 0.26828 Eigenvalues --- 0.27104 0.27622 0.29975 0.32967 0.33863 Eigenvalues --- 0.34272 0.34285 0.34302 0.34339 0.34414 Eigenvalues --- 0.34451 0.34475 0.34520 0.34663 0.37099 Eigenvalues --- 0.43894 0.65313 0.83167 1.017161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.477 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04865665 RMS(Int)= 0.00135344 Iteration 2 RMS(Cart)= 0.00187515 RMS(Int)= 0.00041338 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00041338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041338 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83849 0.01097 0.00000 0.03804 0.03804 2.87653 R2 2.47540 0.03372 0.00000 0.06521 0.06521 2.54061 R3 2.32075 -0.01859 0.00000 -0.03194 -0.03194 2.28880 R4 2.89186 -0.00225 0.00000 -0.00477 -0.00422 2.88765 R5 2.77664 -0.00218 0.00000 -0.00859 -0.00848 2.76816 R6 2.06872 0.00071 0.00000 0.00263 0.00263 2.07135 R7 2.08875 0.00208 0.00000 0.00711 0.00711 2.09585 R8 2.90616 -0.00211 0.00000 -0.00615 -0.00589 2.90028 R9 2.07192 0.00057 0.00000 0.00231 0.00231 2.07423 R10 2.07165 0.00050 0.00000 0.00139 0.00139 2.07304 R11 2.91675 -0.00230 0.00000 -0.01565 -0.01580 2.90094 R12 2.07050 0.00048 0.00000 0.00238 0.00238 2.07288 R13 2.07519 0.00097 0.00000 0.00396 0.00396 2.07914 R14 2.90530 -0.00302 0.00000 -0.01424 -0.01479 2.89050 R15 2.06915 0.00042 0.00000 0.00249 0.00249 2.07164 R16 2.06711 0.00052 0.00000 0.00334 0.00334 2.07046 R17 2.79958 -0.00253 0.00000 -0.01701 -0.01722 2.78236 R18 2.09438 0.00166 0.00000 0.00457 0.00457 2.09895 R19 1.80651 0.01762 0.00000 0.03654 0.03654 1.84305 R20 1.92530 -0.00083 0.00000 -0.00196 -0.00196 1.92334 A1 1.98050 -0.00829 0.00000 -0.03653 -0.03659 1.94392 A2 2.16162 0.00723 0.00000 0.03851 0.03845 2.20007 A3 2.14106 0.00106 0.00000 -0.00194 -0.00199 2.13907 A4 1.91167 0.00041 0.00000 0.00072 0.00041 1.91208 A5 1.92704 0.00021 0.00000 0.00279 0.00309 1.93013 A6 1.91480 -0.00104 0.00000 -0.00851 -0.00864 1.90616 A7 1.88143 -0.00076 0.00000 0.00205 0.00211 1.88354 A8 1.95116 0.00123 0.00000 0.00706 0.00718 1.95835 A9 1.87734 -0.00004 0.00000 -0.00391 -0.00396 1.87338 A10 1.93090 0.00003 0.00000 -0.00058 -0.00137 1.92953 A11 1.89407 -0.00012 0.00000 0.00380 0.00409 1.89816 A12 1.92009 -0.00013 0.00000 -0.00524 -0.00506 1.91503 A13 1.92030 0.00004 0.00000 -0.00543 -0.00518 1.91512 A14 1.92057 0.00013 0.00000 0.00817 0.00839 1.92896 A15 1.87697 0.00004 0.00000 -0.00083 -0.00095 1.87602 A16 1.96780 -0.00045 0.00000 -0.01491 -0.01575 1.95205 A17 1.91115 0.00059 0.00000 0.00984 0.01041 1.92156 A18 1.90076 0.00047 0.00000 0.00978 0.00964 1.91041 A19 1.90127 -0.00025 0.00000 0.00384 0.00408 1.90535 A20 1.91849 -0.00006 0.00000 -0.00396 -0.00361 1.91488 A21 1.86136 -0.00029 0.00000 -0.00398 -0.00417 1.85719 A22 1.98152 -0.00124 0.00000 -0.02884 -0.03069 1.95083 A23 1.90812 0.00039 0.00000 0.01157 0.01187 1.91999 A24 1.90801 0.00244 0.00000 0.02179 0.02222 1.93024 A25 1.89470 -0.00032 0.00000 0.00052 0.00148 1.89618 A26 1.90641 -0.00090 0.00000 -0.00401 -0.00356 1.90286 A27 1.86123 -0.00034 0.00000 0.00051 0.00000 1.86123 A28 1.97099 -0.00359 0.00000 -0.02950 -0.02887 1.94211 A29 1.87325 0.00056 0.00000 0.00697 0.00711 1.88036 A30 1.87056 -0.00004 0.00000 -0.01204 -0.01247 1.85809 A31 1.95115 0.00122 0.00000 -0.01313 -0.01505 1.93610 A32 1.88782 0.00063 0.00000 0.01449 0.01460 1.90241 A33 1.90787 0.00129 0.00000 0.03518 0.03568 1.94355 A34 1.95307 -0.01385 0.00000 -0.09981 -0.09981 1.85326 A35 1.98420 -0.00232 0.00000 -0.02672 -0.02763 1.95657 A36 1.89538 0.00154 0.00000 0.01368 0.01413 1.90951 A37 1.88227 0.00008 0.00000 0.00846 0.00903 1.89130 D1 -3.09507 0.00003 0.00000 -0.04311 -0.04391 -3.13898 D2 1.02985 0.00044 0.00000 -0.01208 -0.01155 1.01830 D3 -1.01788 -0.00133 0.00000 -0.05045 -0.05037 -1.06825 D4 0.04387 -0.00008 0.00000 -0.02354 -0.02421 0.01966 D5 -2.11440 0.00033 0.00000 0.00750 0.00816 -2.10624 D6 2.12105 -0.00144 0.00000 -0.03088 -0.03067 2.09039 D7 -3.11220 0.00005 0.00000 0.01260 0.01240 -3.09981 D8 0.03201 0.00015 0.00000 -0.00678 -0.00658 0.02544 D9 1.01867 0.00062 0.00000 -0.01067 -0.01068 1.00799 D10 -1.08967 0.00062 0.00000 -0.00605 -0.00606 -1.09574 D11 -3.13884 0.00072 0.00000 -0.00429 -0.00443 3.13992 D12 3.08791 0.00006 0.00000 -0.00601 -0.00595 3.08196 D13 0.97956 0.00007 0.00000 -0.00140 -0.00133 0.97823 D14 -1.06960 0.00016 0.00000 0.00036 0.00030 -1.06930 D15 -1.12914 -0.00050 0.00000 -0.01437 -0.01425 -1.14339 D16 3.04570 -0.00050 0.00000 -0.00975 -0.00963 3.03607 D17 0.99654 -0.00040 0.00000 -0.00799 -0.00800 0.98854 D18 -1.08071 -0.00048 0.00000 -0.01237 -0.01189 -1.09260 D19 3.10726 -0.00017 0.00000 -0.01552 -0.01523 3.09204 D20 3.10515 -0.00051 0.00000 -0.01738 -0.01713 3.08803 D21 1.00994 -0.00020 0.00000 -0.02053 -0.02047 0.98948 D22 1.04542 -0.00070 0.00000 -0.01795 -0.01777 1.02765 D23 -1.04979 -0.00039 0.00000 -0.02111 -0.02111 -1.07090 D24 -0.88236 -0.00017 0.00000 -0.01911 -0.01911 -0.90147 D25 -3.00205 0.00004 0.00000 -0.02096 -0.02100 -3.02305 D26 1.25191 -0.00021 0.00000 -0.02719 -0.02744 1.22447 D27 1.21032 -0.00027 0.00000 -0.01824 -0.01823 1.19209 D28 -0.90937 -0.00006 0.00000 -0.02009 -0.02012 -0.92948 D29 -2.93859 -0.00031 0.00000 -0.02632 -0.02655 -2.96514 D30 -3.00775 -0.00012 0.00000 -0.01760 -0.01746 -3.02521 D31 1.15574 0.00009 0.00000 -0.01944 -0.01934 1.13640 D32 -0.87348 -0.00016 0.00000 -0.02567 -0.02578 -0.89926 D33 0.77491 0.00097 0.00000 0.07747 0.07670 0.85161 D34 2.89327 -0.00000 0.00000 0.06701 0.06640 2.95967 D35 -1.35844 0.00119 0.00000 0.08648 0.08642 -1.27202 D36 2.90020 0.00124 0.00000 0.08279 0.08231 2.98250 D37 -1.26463 0.00027 0.00000 0.07234 0.07201 -1.19262 D38 0.76684 0.00147 0.00000 0.09181 0.09203 0.85887 D39 -1.34936 0.00071 0.00000 0.07798 0.07760 -1.27176 D40 0.76900 -0.00026 0.00000 0.06752 0.06730 0.83630 D41 2.80047 0.00094 0.00000 0.08700 0.08732 2.88779 D42 -2.90649 -0.00198 0.00000 -0.09180 -0.09192 -2.99841 D43 -0.79183 -0.00295 0.00000 -0.11370 -0.11340 -0.90523 D44 1.30954 -0.00018 0.00000 -0.06864 -0.06870 1.24085 D45 1.25085 -0.00142 0.00000 -0.08778 -0.08793 1.16292 D46 -2.91769 -0.00239 0.00000 -0.10968 -0.10941 -3.02709 D47 -0.81631 0.00038 0.00000 -0.06462 -0.06471 -0.88102 D48 -0.77224 -0.00035 0.00000 -0.08650 -0.08682 -0.85906 D49 1.34241 -0.00133 0.00000 -0.10840 -0.10830 1.23411 D50 -2.83940 0.00144 0.00000 -0.06333 -0.06360 -2.90300 D51 3.13311 -0.00110 0.00000 0.03852 0.03813 -3.11194 D52 -1.04747 -0.00057 0.00000 0.04481 0.04463 -1.00283 D53 0.96275 0.00224 0.00000 0.07933 0.07887 1.04162 D54 3.06536 0.00277 0.00000 0.08562 0.08537 -3.13246 D55 -1.12688 -0.00017 0.00000 0.04629 0.04635 -1.08052 D56 0.97573 0.00036 0.00000 0.05258 0.05285 1.02858 Item Value Threshold Converged? Maximum Force 0.033722 0.000450 NO RMS Force 0.004575 0.000300 NO Maximum Displacement 0.224814 0.001800 NO RMS Displacement 0.049220 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.750229 0.000000 3 C 4.297854 1.528077 0.000000 4 C 3.882895 2.517394 1.534760 0.000000 5 C 2.519198 2.920634 2.542702 1.535112 0.000000 6 C 1.522193 2.436539 2.920438 2.537371 1.529589 7 O 1.344434 4.142346 5.065636 4.901890 3.709270 8 N 2.418770 1.464849 2.445237 2.897064 2.473165 9 O 1.211182 4.690746 4.950917 4.340422 2.825593 10 H 4.499599 1.096112 2.171285 3.475058 3.921747 11 H 4.105824 1.109079 2.163473 2.797951 3.310535 12 H 4.469944 2.149061 1.097636 2.167398 2.853443 13 H 5.343888 2.160991 1.097008 2.177000 3.492353 14 H 4.658878 3.468288 2.171560 1.096922 2.160003 15 H 4.301932 2.838729 2.165875 1.100236 2.169471 16 H 2.799724 3.871689 3.483325 2.170240 1.096264 17 H 2.667348 3.422304 2.903282 2.177209 1.095639 18 H 2.123423 2.735931 3.371262 2.867037 2.163235 19 H 1.868065 5.054425 5.911854 5.694392 4.384323 20 H 2.573182 2.042660 3.333613 3.839456 3.347690 6 7 8 9 10 6 C 0.000000 7 O 2.369927 0.000000 8 N 1.472360 2.783302 0.000000 9 O 2.440130 2.242129 3.395344 0.000000 10 H 3.367681 4.698796 2.082132 5.450067 0.000000 11 H 2.722365 4.371527 2.145648 5.141481 1.776519 12 H 3.331974 5.287823 2.701166 4.960223 2.465516 13 H 3.909598 6.054123 3.395281 6.023646 2.513157 14 H 3.473087 5.794069 3.857248 4.889412 4.310514 15 H 2.888360 5.202254 3.392308 4.868947 3.836378 16 H 2.147910 4.023039 3.405485 2.866101 4.921411 17 H 2.152373 3.935644 2.800750 2.622182 4.259631 18 H 1.110716 2.613861 2.143051 3.103316 3.707908 19 H 3.202094 0.975302 3.645597 2.269803 5.567790 20 H 2.036656 2.404863 1.017790 3.683436 2.343182 11 12 13 14 15 11 H 0.000000 12 H 3.063757 0.000000 13 H 2.469072 1.769723 0.000000 14 H 3.814932 2.462443 2.549226 0.000000 15 H 2.671617 3.068411 2.455702 1.759439 0.000000 16 H 4.053159 3.871751 4.311853 2.549710 2.430694 17 H 4.068328 2.786288 3.904895 2.436895 3.071295 18 H 2.551943 4.046253 4.179191 3.870982 2.782182 19 H 5.338341 6.034804 6.933406 6.512676 6.047093 20 H 2.443155 3.614133 4.172539 4.841194 4.187112 16 17 18 19 20 16 H 0.000000 17 H 1.757881 0.000000 18 H 2.412158 3.056944 0.000000 19 H 4.597974 4.451672 3.499054 0.000000 20 H 4.160346 3.697961 2.408510 3.274645 0.000000 Framework group C1[X(C6H11NO2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.799235 0.146959 0.006769 2 6 0 1.641952 -1.343810 0.014190 3 6 0 2.472057 -0.124692 -0.385427 4 6 0 1.942911 1.138226 0.307778 5 6 0 0.431906 1.312958 0.100658 6 6 0 -0.335241 0.025245 0.405492 7 8 0 -2.476261 -0.982737 0.276817 8 7 0 0.236796 -1.114522 -0.330407 9 8 0 -2.320322 1.112227 -0.506735 10 1 0 1.980760 -2.234940 -0.526698 11 1 0 1.781219 -1.541350 1.096612 12 1 0 2.415519 -0.000826 -1.474584 13 1 0 3.524849 -0.292786 -0.126970 14 1 0 2.463770 2.024529 -0.074857 15 1 0 2.166526 1.086689 1.383817 16 1 0 0.053532 2.108969 0.752574 17 1 0 0.217113 1.621563 -0.928444 18 1 0 -0.321381 -0.153050 1.501716 19 1 0 -3.386660 -0.836638 -0.041058 20 1 0 -0.306258 -1.945746 -0.106678 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2254096 1.1305951 0.9004336 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.9440478838 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) 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) 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) = -440.469568389 A.U. after 12 cycles Convg = 0.3966D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010937176 RMS 0.001138802 Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.99D-01 RLast= 4.39D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00385 0.00466 0.00915 0.01333 0.01734 Eigenvalues --- 0.02005 0.02214 0.03185 0.03897 0.03976 Eigenvalues --- 0.04347 0.04510 0.04751 0.04915 0.05357 Eigenvalues --- 0.05613 0.05987 0.06331 0.07113 0.07900 Eigenvalues --- 0.08152 0.08167 0.08471 0.08769 0.08980 Eigenvalues --- 0.11917 0.12049 0.14266 0.16064 0.16531 Eigenvalues --- 0.17919 0.21245 0.23781 0.25855 0.26870 Eigenvalues --- 0.27081 0.27657 0.30006 0.32695 0.33985 Eigenvalues --- 0.34269 0.34282 0.34302 0.34341 0.34423 Eigenvalues --- 0.34467 0.34493 0.34538 0.34668 0.36078 Eigenvalues --- 0.43892 0.58724 0.82529 1.021201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.844 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.23768 -0.23768 Cosine: 0.844 > 0.500 Length: 1.187 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.06829531 RMS(Int)= 0.00239720 Iteration 2 RMS(Cart)= 0.00308660 RMS(Int)= 0.00047116 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00047114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047114 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87653 0.00197 0.00904 0.00148 0.01052 2.88705 R2 2.54061 0.01094 0.01550 0.00949 0.02499 2.56560 R3 2.28880 -0.00076 -0.00759 0.00276 -0.00483 2.28397 R4 2.88765 0.00054 -0.00100 0.00789 0.00742 2.89507 R5 2.76816 0.00119 -0.00201 0.00843 0.00674 2.77490 R6 2.07135 -0.00006 0.00063 -0.00056 0.00007 2.07142 R7 2.09585 -0.00005 0.00169 -0.00122 0.00046 2.09632 R8 2.90028 0.00014 -0.00140 0.00262 0.00138 2.90165 R9 2.07423 -0.00014 0.00055 -0.00077 -0.00022 2.07401 R10 2.07304 0.00011 0.00033 0.00015 0.00048 2.07352 R11 2.90094 0.00141 -0.00376 0.00335 -0.00075 2.90019 R12 2.07288 -0.00002 0.00057 -0.00029 0.00027 2.07315 R13 2.07914 -0.00024 0.00094 -0.00128 -0.00034 2.07880 R14 2.89050 0.00138 -0.00352 0.00400 -0.00004 2.89046 R15 2.07164 -0.00015 0.00059 -0.00071 -0.00012 2.07152 R16 2.07046 -0.00041 0.00079 -0.00167 -0.00087 2.06958 R17 2.78236 -0.00059 -0.00409 -0.00135 -0.00558 2.77678 R18 2.09895 -0.00008 0.00109 -0.00107 0.00002 2.09897 R19 1.84305 0.00079 0.00868 -0.00187 0.00681 1.84987 R20 1.92334 0.00002 -0.00046 0.00040 -0.00007 1.92328 A1 1.94392 -0.00088 -0.00870 0.00116 -0.00815 1.93576 A2 2.20007 0.00161 0.00914 0.00220 0.01072 2.21079 A3 2.13907 -0.00071 -0.00047 -0.00232 -0.00340 2.13566 A4 1.91208 0.00051 0.00010 0.00950 0.00904 1.92113 A5 1.93013 -0.00017 0.00073 0.00004 0.00104 1.93117 A6 1.90616 -0.00033 -0.00205 -0.00571 -0.00777 1.89840 A7 1.88354 -0.00005 0.00050 0.00145 0.00207 1.88562 A8 1.95835 -0.00001 0.00171 -0.00301 -0.00109 1.95726 A9 1.87338 0.00003 -0.00094 -0.00244 -0.00347 1.86991 A10 1.92953 -0.00004 -0.00033 -0.00202 -0.00327 1.92626 A11 1.89816 -0.00029 0.00097 -0.00415 -0.00299 1.89517 A12 1.91503 0.00027 -0.00120 0.00480 0.00396 1.91900 A13 1.91512 0.00014 -0.00123 0.00113 0.00016 1.91528 A14 1.92896 -0.00008 0.00199 -0.00006 0.00219 1.93115 A15 1.87602 0.00000 -0.00023 0.00032 -0.00005 1.87597 A16 1.95205 -0.00036 -0.00374 -0.01476 -0.02001 1.93204 A17 1.92156 -0.00000 0.00247 0.00822 0.01145 1.93300 A18 1.91041 0.00006 0.00229 -0.00586 -0.00357 1.90684 A19 1.90535 0.00042 0.00097 0.01357 0.01513 1.92048 A20 1.91488 -0.00003 -0.00086 -0.00335 -0.00402 1.91087 A21 1.85719 -0.00007 -0.00099 0.00312 0.00190 1.85909 A22 1.95083 0.00029 -0.00729 -0.01765 -0.02745 1.92337 A23 1.91999 0.00010 0.00282 0.01634 0.01998 1.93997 A24 1.93024 0.00020 0.00528 -0.00673 -0.00137 1.92887 A25 1.89618 -0.00011 0.00035 0.01450 0.01604 1.91222 A26 1.90286 -0.00062 -0.00085 -0.01129 -0.01187 1.89099 A27 1.86123 0.00014 0.00000 0.00615 0.00574 1.86698 A28 1.94211 0.00024 -0.00686 0.01219 0.00615 1.94826 A29 1.88036 0.00017 0.00169 0.01013 0.01241 1.89276 A30 1.85809 -0.00009 -0.00296 0.00536 0.00201 1.86010 A31 1.93610 -0.00030 -0.00358 -0.01738 -0.02268 1.91342 A32 1.90241 -0.00025 0.00347 -0.00476 -0.00114 1.90127 A33 1.94355 0.00025 0.00848 -0.00428 0.00444 1.94799 A34 1.85326 0.00087 -0.02372 0.02214 -0.00158 1.85168 A35 1.95657 -0.00000 -0.00657 0.00363 -0.00399 1.95258 A36 1.90951 0.00047 0.00336 0.00971 0.01349 1.92300 A37 1.89130 -0.00008 0.00215 0.00875 0.01129 1.90259 D1 -3.13898 0.00034 -0.01044 0.01020 -0.00075 -3.13973 D2 1.01830 0.00045 -0.00274 0.01754 0.01541 1.03371 D3 -1.06825 0.00012 -0.01197 0.01441 0.00250 -1.06575 D4 0.01966 -0.00078 -0.00575 -0.05819 -0.06456 -0.04490 D5 -2.10624 -0.00067 0.00194 -0.05085 -0.04841 -2.15465 D6 2.09039 -0.00100 -0.00729 -0.05399 -0.06131 2.02907 D7 -3.09981 -0.00053 0.00295 -0.03286 -0.02972 -3.12952 D8 0.02544 0.00056 -0.00156 0.03280 0.03104 0.05648 D9 1.00799 -0.00014 -0.00254 -0.02597 -0.02858 0.97941 D10 -1.09574 -0.00011 -0.00144 -0.02348 -0.02489 -1.12063 D11 3.13992 -0.00009 -0.00105 -0.02418 -0.02535 3.11457 D12 3.08196 0.00002 -0.00141 -0.01823 -0.01967 3.06229 D13 0.97823 0.00006 -0.00032 -0.01573 -0.01598 0.96225 D14 -1.06930 0.00007 0.00007 -0.01644 -0.01643 -1.08574 D15 -1.14339 -0.00025 -0.00339 -0.02468 -0.02799 -1.17137 D16 3.03607 -0.00021 -0.00229 -0.02218 -0.02430 3.01178 D17 0.98854 -0.00019 -0.00190 -0.02288 -0.02475 0.96379 D18 -1.09260 0.00001 -0.00283 0.02730 0.02487 -1.06773 D19 3.09204 -0.00020 -0.00362 0.00740 0.00398 3.09602 D20 3.08803 -0.00006 -0.00407 0.02083 0.01699 3.10502 D21 0.98948 -0.00027 -0.00486 0.00093 -0.00389 0.98558 D22 1.02765 -0.00005 -0.00422 0.02466 0.02057 1.04822 D23 -1.07090 -0.00027 -0.00502 0.00476 -0.00032 -1.07121 D24 -0.90147 0.00024 -0.00454 -0.02586 -0.03017 -0.93164 D25 -3.02305 -0.00005 -0.00499 -0.03885 -0.04368 -3.06673 D26 1.22447 -0.00000 -0.00652 -0.04396 -0.05053 1.17394 D27 1.19209 -0.00005 -0.00433 -0.03156 -0.03582 1.15628 D28 -0.92948 -0.00034 -0.00478 -0.04456 -0.04933 -0.97881 D29 -2.96514 -0.00029 -0.00631 -0.04966 -0.05618 -3.02133 D30 -3.02521 -0.00002 -0.00415 -0.03051 -0.03444 -3.05965 D31 1.13640 -0.00031 -0.00460 -0.04351 -0.04795 1.08845 D32 -0.89926 -0.00026 -0.00613 -0.04861 -0.05480 -0.95407 D33 0.85161 0.00017 0.01823 0.07591 0.09361 0.94522 D34 2.95967 0.00029 0.01578 0.09370 0.10896 3.06864 D35 -1.27202 0.00063 0.02054 0.10719 0.12771 -1.14431 D36 2.98250 0.00023 0.01956 0.08591 0.10511 3.08761 D37 -1.19262 0.00034 0.01712 0.10370 0.12046 -1.07216 D38 0.85887 0.00069 0.02187 0.11720 0.13920 0.99808 D39 -1.27176 0.00036 0.01844 0.09552 0.11380 -1.15796 D40 0.83630 0.00048 0.01600 0.11331 0.12915 0.96545 D41 2.88779 0.00082 0.02076 0.12681 0.14790 3.03569 D42 -2.99841 -0.00049 -0.02185 -0.08120 -0.10303 -3.10143 D43 -0.90523 -0.00031 -0.02695 -0.07192 -0.09854 -1.00377 D44 1.24085 -0.00036 -0.01633 -0.09198 -0.10840 1.13245 D45 1.16292 -0.00072 -0.02090 -0.10016 -0.12098 1.04194 D46 -3.02709 -0.00054 -0.02600 -0.09088 -0.11649 3.13960 D47 -0.88102 -0.00059 -0.01538 -0.11094 -0.12635 -1.00736 D48 -0.85906 -0.00048 -0.02064 -0.10927 -0.13003 -0.98910 D49 1.23411 -0.00030 -0.02574 -0.10000 -0.12555 1.10856 D50 -2.90300 -0.00036 -0.01512 -0.12005 -0.13541 -3.03840 D51 -3.11194 -0.00000 0.00906 0.03030 0.03903 -3.07291 D52 -1.00283 0.00053 0.01061 0.05059 0.06109 -0.94175 D53 1.04162 -0.00023 0.01874 0.01935 0.03750 1.07912 D54 -3.13246 0.00030 0.02029 0.03964 0.05956 -3.07290 D55 -1.08052 0.00013 0.01102 0.04044 0.05148 -1.02904 D56 1.02858 0.00066 0.01256 0.06073 0.07354 1.10212 Item Value Threshold Converged? Maximum Force 0.010937 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.328834 0.001800 NO RMS Displacement 0.068778 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.761310 0.000000 3 C 4.324179 1.532004 0.000000 4 C 3.880378 2.518355 1.535489 0.000000 5 C 2.529063 2.912328 2.525636 1.534713 0.000000 6 C 1.527761 2.433771 2.915167 2.513196 1.529567 7 O 1.357658 4.148677 5.090324 4.891263 3.724639 8 N 2.431859 1.468415 2.459157 2.892643 2.451313 9 O 1.208625 4.725717 5.013000 4.367450 2.849924 10 H 4.516186 1.096147 2.175524 3.476335 3.900240 11 H 4.105248 1.109324 2.161327 2.805700 3.338289 12 H 4.526171 2.150198 1.097517 2.168069 2.815865 13 H 5.361739 2.167524 1.097261 2.179418 3.482677 14 H 4.688957 3.477434 2.180613 1.097066 2.170845 15 H 4.217009 2.810690 2.163753 1.100055 2.166037 16 H 2.766526 3.903045 3.486134 2.184296 1.096200 17 H 2.723223 3.325500 2.820290 2.175520 1.095176 18 H 2.129781 2.712126 3.316637 2.783865 2.162374 19 H 1.881044 5.075185 5.957365 5.697513 4.406181 20 H 2.569738 2.055031 3.351105 3.838879 3.335530 6 7 8 9 10 6 C 0.000000 7 O 2.378635 0.000000 8 N 1.469409 2.807040 0.000000 9 O 2.449539 2.249614 3.426533 0.000000 10 H 3.366577 4.719873 2.086765 5.492166 0.000000 11 H 2.727811 4.344847 2.148205 5.157632 1.774478 12 H 3.338586 5.356574 2.725390 5.062521 2.461628 13 H 3.899758 6.064420 3.408812 6.078067 2.527230 14 H 3.467726 5.816241 3.877142 4.960699 4.322736 15 H 2.801000 5.090369 3.335975 4.809891 3.819195 16 H 2.159640 4.017518 3.399254 2.786567 4.935584 17 H 2.143241 3.981472 2.705553 2.757895 4.131205 18 H 1.110725 2.619238 2.143622 3.093982 3.697422 19 H 3.214546 0.978907 3.681298 2.278089 5.606396 20 H 2.041879 2.411219 1.017753 3.686887 2.357936 11 12 13 14 15 11 H 0.000000 12 H 3.060107 0.000000 13 H 2.460461 1.769800 0.000000 14 H 3.813825 2.490645 2.543773 0.000000 15 H 2.646828 3.069804 2.474099 1.760661 0.000000 16 H 4.146914 3.827136 4.330915 2.533360 2.488206 17 H 4.018770 2.668536 3.834168 2.496566 3.076761 18 H 2.533604 4.010584 4.111708 3.789042 2.616608 19 H 5.319186 6.133444 6.964493 6.555596 5.941920 20 H 2.456591 3.638406 4.191764 4.860445 4.131983 16 17 18 19 20 16 H 0.000000 17 H 1.761209 0.000000 18 H 2.470972 3.057924 0.000000 19 H 4.575330 4.527523 3.501395 0.000000 20 H 4.170824 3.608822 2.445156 3.285453 0.000000 Framework group C1[X(C6H11NO2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806027 0.142824 -0.004291 2 6 0 1.650797 -1.339665 0.002187 3 6 0 2.498101 -0.108779 -0.335500 4 6 0 1.927225 1.138572 0.354387 5 6 0 0.438366 1.308209 0.022929 6 6 0 -0.328079 0.029686 0.365737 7 8 0 -2.472461 -0.998029 0.308044 8 7 0 0.249674 -1.104226 -0.368844 9 8 0 -2.362394 1.111353 -0.466007 10 1 0 2.005651 -2.216832 -0.551162 11 1 0 1.764949 -1.566246 1.082109 12 1 0 2.490409 0.033325 -1.423752 13 1 0 3.539234 -0.276282 -0.032241 14 1 0 2.483217 2.036229 0.056666 15 1 0 2.051902 1.040127 1.442911 16 1 0 0.005176 2.153667 0.569921 17 1 0 0.303835 1.515154 -1.044068 18 1 0 -0.287814 -0.131164 1.464016 19 1 0 -3.400970 -0.853693 0.033639 20 1 0 -0.306755 -1.936367 -0.185128 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2468656 1.1204834 0.8936952 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.2495167510 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) 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) 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) = -440.470245407 A.U. after 12 cycles Convg = 0.8298D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002697070 RMS 0.000535617 Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.95D-01 RLast= 5.67D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00381 0.00474 0.00904 0.01305 0.01703 Eigenvalues --- 0.02213 0.02666 0.03207 0.03966 0.03977 Eigenvalues --- 0.04399 0.04516 0.04789 0.04968 0.05399 Eigenvalues --- 0.05714 0.06000 0.06298 0.07061 0.07871 Eigenvalues --- 0.07914 0.07964 0.08448 0.08604 0.09021 Eigenvalues --- 0.11834 0.12038 0.14166 0.15961 0.16490 Eigenvalues --- 0.17801 0.21332 0.23732 0.25815 0.26751 Eigenvalues --- 0.27086 0.27676 0.30097 0.32756 0.34106 Eigenvalues --- 0.34276 0.34298 0.34308 0.34342 0.34423 Eigenvalues --- 0.34470 0.34510 0.34546 0.34667 0.36811 Eigenvalues --- 0.43891 0.57851 0.81123 1.019801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.654 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.79207 0.20793 Cosine: 0.654 > 0.500 Length: 1.529 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01818944 RMS(Int)= 0.00035544 Iteration 2 RMS(Cart)= 0.00049871 RMS(Int)= 0.00011252 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011252 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88705 -0.00227 -0.00219 -0.00097 -0.00316 2.88389 R2 2.56560 0.00195 -0.00520 0.00939 0.00420 2.56980 R3 2.28397 0.00063 0.00100 -0.00058 0.00043 2.28440 R4 2.89507 -0.00008 -0.00154 0.00086 -0.00077 2.89430 R5 2.77490 -0.00108 -0.00140 -0.00083 -0.00229 2.77261 R6 2.07142 -0.00014 -0.00001 -0.00029 -0.00030 2.07111 R7 2.09632 -0.00024 -0.00010 -0.00032 -0.00041 2.09591 R8 2.90165 0.00038 -0.00029 0.00131 0.00101 2.90266 R9 2.07401 0.00003 0.00005 -0.00002 0.00002 2.07403 R10 2.07352 -0.00018 -0.00010 -0.00019 -0.00029 2.07324 R11 2.90019 0.00021 0.00016 0.00207 0.00229 2.90248 R12 2.07315 -0.00022 -0.00006 -0.00047 -0.00053 2.07262 R13 2.07880 0.00012 0.00007 0.00011 0.00018 2.07898 R14 2.89046 0.00073 0.00001 0.00337 0.00346 2.89393 R15 2.07152 -0.00044 0.00003 -0.00116 -0.00113 2.07039 R16 2.06958 0.00032 0.00018 0.00027 0.00045 2.07003 R17 2.77678 0.00024 0.00116 -0.00075 0.00043 2.77721 R18 2.09897 -0.00022 -0.00000 -0.00033 -0.00034 2.09863 R19 1.84987 -0.00270 -0.00142 -0.00056 -0.00198 1.84789 R20 1.92328 -0.00014 0.00001 -0.00035 -0.00033 1.92294 A1 1.93576 -0.00018 0.00170 -0.00285 -0.00166 1.93410 A2 2.21079 -0.00033 -0.00223 0.00370 0.00097 2.21176 A3 2.13566 0.00059 0.00071 0.00131 0.00151 2.13717 A4 1.92113 -0.00033 -0.00188 -0.00097 -0.00276 1.91837 A5 1.93117 -0.00003 -0.00022 -0.00031 -0.00057 1.93060 A6 1.89840 0.00025 0.00161 -0.00014 0.00147 1.89987 A7 1.88562 0.00005 -0.00043 -0.00043 -0.00088 1.88473 A8 1.95726 0.00001 0.00023 0.00096 0.00115 1.95841 A9 1.86991 0.00005 0.00072 0.00094 0.00167 1.87158 A10 1.92626 0.00031 0.00068 -0.00030 0.00053 1.92678 A11 1.89517 0.00021 0.00062 0.00045 0.00105 1.89621 A12 1.91900 -0.00052 -0.00082 -0.00185 -0.00273 1.91626 A13 1.91528 -0.00028 -0.00003 -0.00015 -0.00023 1.91506 A14 1.93115 0.00020 -0.00046 0.00152 0.00102 1.93217 A15 1.87597 0.00007 0.00001 0.00033 0.00037 1.87634 A16 1.93204 0.00001 0.00416 -0.00319 0.00124 1.93327 A17 1.93300 -0.00007 -0.00238 0.00264 0.00012 1.93313 A18 1.90684 -0.00005 0.00074 -0.00304 -0.00230 1.90453 A19 1.92048 0.00019 -0.00315 0.00640 0.00314 1.92362 A20 1.91087 -0.00013 0.00084 -0.00353 -0.00272 1.90815 A21 1.85909 0.00004 -0.00040 0.00074 0.00039 1.85948 A22 1.92337 -0.00021 0.00571 -0.00522 0.00091 1.92428 A23 1.93997 0.00027 -0.00415 0.00797 0.00365 1.94363 A24 1.92887 -0.00028 0.00028 -0.00447 -0.00418 1.92469 A25 1.91222 0.00021 -0.00333 0.00592 0.00237 1.91459 A26 1.89099 -0.00010 0.00247 -0.00778 -0.00535 1.88564 A27 1.86698 0.00012 -0.00119 0.00353 0.00240 1.86938 A28 1.94826 0.00007 -0.00128 0.00299 0.00156 1.94982 A29 1.89276 0.00042 -0.00258 0.00634 0.00364 1.89640 A30 1.86010 -0.00037 -0.00042 -0.00469 -0.00504 1.85506 A31 1.91342 -0.00003 0.00472 -0.00202 0.00295 1.91637 A32 1.90127 0.00005 0.00024 -0.00254 -0.00232 1.89895 A33 1.94799 -0.00014 -0.00092 -0.00005 -0.00099 1.94699 A34 1.85168 0.00024 0.00033 0.00056 0.00089 1.85257 A35 1.95258 0.00064 0.00083 0.00102 0.00202 1.95461 A36 1.92300 -0.00059 -0.00280 0.00095 -0.00192 1.92108 A37 1.90259 0.00006 -0.00235 0.00361 0.00121 1.90380 D1 -3.13973 -0.00125 0.00016 -0.05697 -0.05674 3.08672 D2 1.03371 -0.00153 -0.00320 -0.06052 -0.06383 0.96988 D3 -1.06575 -0.00138 -0.00052 -0.06126 -0.06178 -1.12754 D4 -0.04490 0.00067 0.01342 -0.00487 0.00864 -0.03626 D5 -2.15465 0.00039 0.01007 -0.00843 0.00156 -2.15309 D6 2.02907 0.00054 0.01275 -0.00917 0.00360 2.03267 D7 -3.12952 0.00084 0.00618 0.02382 0.02996 -3.09956 D8 0.05648 -0.00096 -0.00645 -0.02572 -0.03213 0.02435 D9 0.97941 0.00002 0.00594 -0.00008 0.00588 0.98528 D10 -1.12063 0.00004 0.00518 0.00001 0.00518 -1.11545 D11 3.11457 0.00013 0.00527 0.00039 0.00568 3.12025 D12 3.06229 -0.00015 0.00409 -0.00143 0.00267 3.06496 D13 0.96225 -0.00013 0.00332 -0.00134 0.00198 0.96423 D14 -1.08574 -0.00004 0.00342 -0.00095 0.00248 -1.08326 D15 -1.17137 0.00005 0.00582 -0.00055 0.00526 -1.16611 D16 3.01178 0.00007 0.00505 -0.00046 0.00456 3.01634 D17 0.96379 0.00016 0.00515 -0.00008 0.00506 0.96885 D18 -1.06773 -0.00007 -0.00517 0.00182 -0.00340 -1.07114 D19 3.09602 -0.00017 -0.00083 -0.00412 -0.00498 3.09104 D20 3.10502 0.00014 -0.00353 0.00305 -0.00052 3.10450 D21 0.98558 0.00004 0.00081 -0.00290 -0.00209 0.98349 D22 1.04822 0.00003 -0.00428 0.00161 -0.00268 1.04554 D23 -1.07121 -0.00007 0.00007 -0.00434 -0.00426 -1.07547 D24 -0.93164 -0.00009 0.00627 -0.00755 -0.00132 -0.93297 D25 -3.06673 -0.00029 0.00908 -0.01530 -0.00625 -3.07298 D26 1.17394 -0.00027 0.01051 -0.01591 -0.00540 1.16854 D27 1.15628 0.00019 0.00745 -0.00728 0.00015 1.15643 D28 -0.97881 -0.00001 0.01026 -0.01503 -0.00477 -0.98359 D29 -3.02133 0.00001 0.01168 -0.01564 -0.00393 -3.02525 D30 -3.05965 0.00023 0.00716 -0.00604 0.00109 -3.05856 D31 1.08845 0.00003 0.00997 -0.01378 -0.00384 1.08461 D32 -0.95407 0.00005 0.01140 -0.01440 -0.00299 -0.95706 D33 0.94522 -0.00044 -0.01947 0.01090 -0.00850 0.93672 D34 3.06864 -0.00014 -0.02266 0.02017 -0.00241 3.06623 D35 -1.14431 -0.00001 -0.02656 0.02677 0.00021 -1.14410 D36 3.08761 -0.00040 -0.02185 0.01645 -0.00536 3.08225 D37 -1.07216 -0.00010 -0.02505 0.02572 0.00074 -1.07142 D38 0.99808 0.00004 -0.02895 0.03232 0.00336 1.00143 D39 -1.15796 -0.00030 -0.02366 0.01898 -0.00467 -1.16263 D40 0.96545 -0.00001 -0.02685 0.02825 0.00142 0.96688 D41 3.03569 0.00013 -0.03075 0.03485 0.00404 3.03973 D42 -3.10143 0.00013 0.02142 -0.01770 0.00372 -3.09772 D43 -1.00377 0.00068 0.02049 -0.00917 0.01128 -0.99250 D44 1.13245 0.00052 0.02254 -0.01213 0.01043 1.14287 D45 1.04194 -0.00020 0.02515 -0.02817 -0.00305 1.03890 D46 3.13960 0.00035 0.02422 -0.01964 0.00452 -3.13907 D47 -1.00736 0.00018 0.02627 -0.02261 0.00366 -1.00370 D48 -0.98910 -0.00040 0.02704 -0.03125 -0.00420 -0.99330 D49 1.10856 0.00014 0.02611 -0.02272 0.00336 1.11192 D50 -3.03840 -0.00002 0.02816 -0.02568 0.00251 -3.03589 D51 -3.07291 0.00031 -0.00812 0.01034 0.00228 -3.07063 D52 -0.94175 0.00003 -0.01270 0.01471 0.00202 -0.93972 D53 1.07912 -0.00002 -0.00780 0.00391 -0.00380 1.07532 D54 -3.07290 -0.00030 -0.01238 0.00828 -0.00405 -3.07695 D55 -1.02904 0.00004 -0.01070 0.00849 -0.00222 -1.03126 D56 1.10212 -0.00025 -0.01529 0.01286 -0.00247 1.09966 Item Value Threshold Converged? Maximum Force 0.002697 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.085283 0.001800 NO RMS Displacement 0.018212 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.761892 0.000000 3 C 4.322972 1.531595 0.000000 4 C 3.882473 2.518918 1.536023 0.000000 5 C 2.530537 2.916044 2.528151 1.535926 0.000000 6 C 1.526088 2.434616 2.915094 2.516488 1.531400 7 O 1.359878 4.124924 5.068915 4.892093 3.726517 8 N 2.433851 1.467201 2.455465 2.892828 2.455556 9 O 1.208851 4.726951 5.012432 4.370644 2.852233 10 H 4.516265 1.095986 2.174630 3.476551 3.904525 11 H 4.105194 1.109105 2.161900 2.804778 3.338374 12 H 4.521880 2.150624 1.097529 2.168380 2.818301 13 H 5.361101 2.165057 1.097109 2.180515 3.485230 14 H 4.692934 3.477763 2.180961 1.096785 2.173985 15 H 4.219081 2.806909 2.162595 1.100151 2.165172 16 H 2.769233 3.905778 3.489273 2.187534 1.095602 17 H 2.722722 3.327701 2.819506 2.173737 1.095413 18 H 2.124350 2.713741 3.320355 2.790269 2.162117 19 H 1.882815 5.049600 5.933201 5.697590 4.407610 20 H 2.573079 2.052515 3.347081 3.839425 3.339688 6 7 8 9 10 6 C 0.000000 7 O 2.377641 0.000000 8 N 1.469637 2.775032 0.000000 9 O 2.448783 2.252719 3.428523 0.000000 10 H 3.366491 4.683128 2.084946 5.492725 0.000000 11 H 2.728689 4.338170 2.147779 5.158107 1.775266 12 H 3.335337 5.319234 2.719866 5.058439 2.462315 13 H 3.900724 6.046314 3.404365 6.078250 2.522959 14 H 3.471870 5.817932 3.877983 4.966562 4.322721 15 H 2.804219 5.104908 3.333856 4.814157 3.814981 16 H 2.162539 4.037385 3.403146 2.791681 4.938754 17 H 2.141042 3.964796 2.707490 2.757922 4.134486 18 H 1.110547 2.641182 2.142981 3.090511 3.697878 19 H 3.212666 0.977860 3.649484 2.281981 5.566184 20 H 2.042790 2.374692 1.017577 3.689779 2.353577 11 12 13 14 15 11 H 0.000000 12 H 3.061150 0.000000 13 H 2.460646 1.769924 0.000000 14 H 3.811886 2.492595 2.543597 0.000000 15 H 2.641046 3.069131 2.474460 1.760768 0.000000 16 H 4.145785 3.830264 4.334782 2.539520 2.490342 17 H 4.017983 2.667601 3.833346 2.497953 3.074555 18 H 2.535667 4.011018 4.117662 3.795726 2.623868 19 H 5.311208 6.091298 6.943443 6.556861 5.957316 20 H 2.456195 3.632010 4.186557 4.861369 4.130412 16 17 18 19 20 16 H 0.000000 17 H 1.762485 0.000000 18 H 2.470921 3.055192 0.000000 19 H 4.597291 4.508720 3.521228 0.000000 20 H 4.174996 3.610876 2.444428 3.250506 0.000000 Framework group C1[X(C6H11NO2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807808 0.153161 0.017942 2 6 0 1.644318 -1.341708 0.013261 3 6 0 2.491186 -0.117557 -0.347364 4 6 0 1.933705 1.139496 0.337033 5 6 0 0.440610 1.314288 0.022102 6 6 0 -0.328621 0.038074 0.375299 7 8 0 -2.459134 -1.012634 0.274781 8 7 0 0.242897 -1.104722 -0.350797 9 8 0 -2.365433 1.118233 -0.450042 10 1 0 1.991286 -2.225717 -0.533848 11 1 0 1.766083 -1.555809 1.094671 12 1 0 2.471429 0.014188 -1.436779 13 1 0 3.534598 -0.288273 -0.054454 14 1 0 2.493098 2.030856 0.028012 15 1 0 2.067975 1.047043 1.425039 16 1 0 0.014868 2.164608 0.566201 17 1 0 0.298468 1.511398 -1.046015 18 1 0 -0.284670 -0.113688 1.474549 19 1 0 -3.383750 -0.876618 -0.012961 20 1 0 -0.313469 -1.934253 -0.156383 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2368669 1.1254296 0.8939644 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.3490150325 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) 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) 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) = -440.470373856 A.U. after 11 cycles Convg = 0.7411D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001833575 RMS 0.000329848 Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.46D-01 RLast= 1.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00427 0.00478 0.00851 0.01051 0.01710 Eigenvalues --- 0.02211 0.03186 0.03837 0.03972 0.04151 Eigenvalues --- 0.04473 0.04729 0.04901 0.05224 0.05453 Eigenvalues --- 0.05716 0.06005 0.06351 0.07095 0.07881 Eigenvalues --- 0.07932 0.07972 0.08450 0.08616 0.09002 Eigenvalues --- 0.11867 0.12027 0.14230 0.15975 0.16488 Eigenvalues --- 0.17773 0.21338 0.24168 0.25730 0.26790 Eigenvalues --- 0.27075 0.27667 0.30102 0.32806 0.34062 Eigenvalues --- 0.34222 0.34300 0.34313 0.34341 0.34424 Eigenvalues --- 0.34469 0.34498 0.34558 0.34666 0.36697 Eigenvalues --- 0.43878 0.57315 0.77419 1.021311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.834 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.73334 0.26666 Cosine: 0.834 > 0.500 Length: 1.199 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00752685 RMS(Int)= 0.00009896 Iteration 2 RMS(Cart)= 0.00010806 RMS(Int)= 0.00000753 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000753 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88389 -0.00136 0.00084 -0.00410 -0.00326 2.88063 R2 2.56980 0.00033 -0.00112 0.00325 0.00213 2.57193 R3 2.28440 -0.00018 -0.00011 -0.00021 -0.00032 2.28408 R4 2.89430 -0.00003 0.00021 -0.00095 -0.00074 2.89355 R5 2.77261 -0.00042 0.00061 -0.00267 -0.00206 2.77055 R6 2.07111 -0.00004 0.00008 -0.00024 -0.00016 2.07095 R7 2.09591 -0.00012 0.00011 -0.00043 -0.00032 2.09558 R8 2.90266 -0.00010 -0.00027 0.00051 0.00024 2.90291 R9 2.07403 -0.00000 -0.00001 0.00003 0.00002 2.07405 R10 2.07324 -0.00004 0.00008 -0.00024 -0.00016 2.07307 R11 2.90248 -0.00032 -0.00061 0.00099 0.00037 2.90285 R12 2.07262 -0.00012 0.00014 -0.00054 -0.00040 2.07222 R13 2.07898 0.00014 -0.00005 0.00041 0.00036 2.07935 R14 2.89393 0.00004 -0.00092 0.00254 0.00161 2.89554 R15 2.07039 -0.00025 0.00030 -0.00116 -0.00086 2.06952 R16 2.07003 0.00031 -0.00012 0.00091 0.00079 2.07082 R17 2.77721 -0.00053 -0.00011 -0.00111 -0.00123 2.77598 R18 2.09863 0.00030 0.00009 0.00041 0.00050 2.09913 R19 1.84789 -0.00183 0.00053 -0.00272 -0.00219 1.84570 R20 1.92294 -0.00020 0.00009 -0.00053 -0.00044 1.92250 A1 1.93410 0.00070 0.00044 0.00038 0.00086 1.93496 A2 2.21176 -0.00046 -0.00026 -0.00039 -0.00061 2.21115 A3 2.13717 -0.00021 -0.00040 0.00021 -0.00015 2.13702 A4 1.91837 -0.00002 0.00073 -0.00261 -0.00188 1.91649 A5 1.93060 -0.00004 0.00015 -0.00068 -0.00052 1.93008 A6 1.89987 0.00007 -0.00039 0.00164 0.00125 1.90112 A7 1.88473 -0.00001 0.00024 -0.00085 -0.00061 1.88412 A8 1.95841 -0.00003 -0.00031 0.00098 0.00067 1.95908 A9 1.87158 0.00003 -0.00045 0.00158 0.00113 1.87271 A10 1.92678 -0.00007 -0.00014 0.00070 0.00056 1.92734 A11 1.89621 0.00009 -0.00028 0.00113 0.00085 1.89706 A12 1.91626 -0.00002 0.00073 -0.00216 -0.00142 1.91484 A13 1.91506 -0.00002 0.00006 -0.00041 -0.00035 1.91471 A14 1.93217 0.00003 -0.00027 0.00052 0.00025 1.93242 A15 1.87634 -0.00001 -0.00010 0.00021 0.00011 1.87645 A16 1.93327 0.00002 -0.00033 0.00227 0.00193 1.93520 A17 1.93313 0.00000 -0.00003 -0.00118 -0.00121 1.93191 A18 1.90453 -0.00000 0.00061 -0.00062 -0.00000 1.90453 A19 1.92362 -0.00005 -0.00084 0.00068 -0.00015 1.92347 A20 1.90815 0.00001 0.00073 -0.00142 -0.00069 1.90745 A21 1.85948 0.00002 -0.00010 0.00015 0.00005 1.85953 A22 1.92428 -0.00007 -0.00024 0.00182 0.00156 1.92584 A23 1.94363 -0.00003 -0.00097 0.00076 -0.00021 1.94342 A24 1.92469 -0.00007 0.00112 -0.00255 -0.00143 1.92326 A25 1.91459 0.00003 -0.00063 0.00008 -0.00054 1.91405 A26 1.88564 0.00011 0.00143 -0.00198 -0.00055 1.88509 A27 1.86938 0.00004 -0.00064 0.00177 0.00112 1.87050 A28 1.94982 -0.00025 -0.00042 -0.00078 -0.00119 1.94863 A29 1.89640 0.00012 -0.00097 0.00255 0.00159 1.89799 A30 1.85506 0.00016 0.00134 -0.00214 -0.00080 1.85426 A31 1.91637 0.00008 -0.00079 0.00285 0.00206 1.91843 A32 1.89895 -0.00007 0.00062 -0.00250 -0.00188 1.89707 A33 1.94699 -0.00005 0.00026 -0.00016 0.00011 1.94710 A34 1.85257 0.00005 -0.00024 -0.00030 -0.00054 1.85203 A35 1.95461 0.00008 -0.00054 0.00073 0.00018 1.95479 A36 1.92108 0.00001 0.00051 -0.00109 -0.00057 1.92050 A37 1.90380 -0.00007 -0.00032 0.00018 -0.00014 1.90367 D1 3.08672 0.00057 0.01513 -0.02089 -0.00577 3.08095 D2 0.96988 0.00055 0.01702 -0.02567 -0.00864 0.96124 D3 -1.12754 0.00045 0.01648 -0.02564 -0.00917 -1.13671 D4 -0.03626 -0.00095 -0.00231 -0.03270 -0.03501 -0.07126 D5 -2.15309 -0.00097 -0.00042 -0.03747 -0.03788 -2.19098 D6 2.03267 -0.00107 -0.00096 -0.03745 -0.03841 1.99426 D7 -3.09956 -0.00080 -0.00799 -0.00768 -0.01567 -3.11524 D8 0.02435 0.00064 0.00857 0.00353 0.01210 0.03645 D9 0.98528 0.00002 -0.00157 0.00512 0.00355 0.98883 D10 -1.11545 0.00003 -0.00138 0.00449 0.00311 -1.11234 D11 3.12025 -0.00000 -0.00152 0.00480 0.00328 3.12354 D12 3.06496 -0.00003 -0.00071 0.00200 0.00128 3.06624 D13 0.96423 -0.00002 -0.00053 0.00137 0.00084 0.96507 D14 -1.08326 -0.00005 -0.00066 0.00168 0.00102 -1.08224 D15 -1.16611 0.00003 -0.00140 0.00451 0.00311 -1.16301 D16 3.01634 0.00004 -0.00122 0.00388 0.00266 3.01900 D17 0.96885 0.00001 -0.00135 0.00419 0.00284 0.97169 D18 -1.07114 -0.00006 0.00091 -0.00561 -0.00470 -1.07584 D19 3.09104 -0.00002 0.00133 -0.00558 -0.00425 3.08679 D20 3.10450 0.00001 0.00014 -0.00272 -0.00258 3.10192 D21 0.98349 0.00004 0.00056 -0.00268 -0.00213 0.98136 D22 1.04554 -0.00001 0.00072 -0.00468 -0.00397 1.04157 D23 -1.07547 0.00002 0.00114 -0.00465 -0.00352 -1.07899 D24 -0.93297 -0.00004 0.00035 0.00241 0.00277 -0.93020 D25 -3.07298 0.00001 0.00167 0.00079 0.00246 -3.07052 D26 1.16854 -0.00002 0.00144 0.00167 0.00311 1.17165 D27 1.15643 0.00001 -0.00004 0.00398 0.00394 1.16037 D28 -0.98359 0.00006 0.00127 0.00236 0.00363 -0.97995 D29 -3.02525 0.00003 0.00105 0.00324 0.00428 -3.02097 D30 -3.05856 0.00001 -0.00029 0.00430 0.00402 -3.05454 D31 1.08461 0.00006 0.00102 0.00269 0.00371 1.08832 D32 -0.95706 0.00003 0.00080 0.00356 0.00436 -0.95270 D33 0.93672 -0.00006 0.00227 -0.01180 -0.00954 0.92718 D34 3.06623 -0.00010 0.00064 -0.00992 -0.00928 3.05694 D35 -1.14410 -0.00011 -0.00006 -0.00889 -0.00894 -1.15304 D36 3.08225 -0.00008 0.00143 -0.01128 -0.00986 3.07240 D37 -1.07142 -0.00012 -0.00020 -0.00940 -0.00960 -1.08103 D38 1.00143 -0.00014 -0.00089 -0.00837 -0.00926 0.99217 D39 -1.16263 -0.00008 0.00125 -0.01154 -0.01030 -1.17293 D40 0.96688 -0.00011 -0.00038 -0.00966 -0.01004 0.95683 D41 3.03973 -0.00013 -0.00108 -0.00863 -0.00970 3.03003 D42 -3.09772 0.00003 -0.00099 0.00690 0.00591 -3.09181 D43 -0.99250 0.00008 -0.00301 0.01152 0.00852 -0.98398 D44 1.14287 0.00002 -0.00278 0.01152 0.00874 1.15161 D45 1.03890 0.00010 0.00081 0.00467 0.00549 1.04439 D46 -3.13907 0.00014 -0.00120 0.00930 0.00810 -3.13097 D47 -1.00370 0.00009 -0.00098 0.00930 0.00832 -0.99538 D48 -0.99330 -0.00002 0.00112 0.00364 0.00476 -0.98854 D49 1.11192 0.00002 -0.00090 0.00826 0.00736 1.11929 D50 -3.03589 -0.00003 -0.00067 0.00826 0.00758 -3.02831 D51 -3.07063 -0.00017 -0.00061 0.00076 0.00015 -3.07048 D52 -0.93972 -0.00015 -0.00054 -0.00001 -0.00055 -0.94027 D53 1.07532 0.00001 0.00101 -0.00171 -0.00070 1.07463 D54 -3.07695 0.00003 0.00108 -0.00247 -0.00140 -3.07835 D55 -1.03126 0.00008 0.00059 -0.00038 0.00021 -1.03104 D56 1.09966 0.00010 0.00066 -0.00114 -0.00049 1.09917 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.045178 0.001800 NO RMS Displacement 0.007518 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.759886 0.000000 3 C 4.319969 1.531203 0.000000 4 C 3.881739 2.519192 1.536152 0.000000 5 C 2.528796 2.917430 2.530101 1.536122 0.000000 6 C 1.524363 2.433328 2.914465 2.518719 1.532252 7 O 1.361005 4.121986 5.065375 4.893966 3.726764 8 N 2.433296 1.466114 2.452642 2.892582 2.457506 9 O 1.208681 4.733407 5.017465 4.368659 2.849582 10 H 4.514152 1.095902 2.173842 3.476476 3.906823 11 H 4.102407 1.108935 2.162361 2.804556 3.336166 12 H 4.517676 2.150916 1.097542 2.168247 2.822177 13 H 5.358317 2.163607 1.097022 2.180745 3.486610 14 H 4.690751 3.477043 2.180041 1.096574 2.173892 15 H 4.223691 2.808957 2.162848 1.100344 2.164977 16 H 2.769462 3.903905 3.489939 2.187215 1.095145 17 H 2.718618 3.334641 2.825053 2.173185 1.095832 18 H 2.122439 2.712797 3.322188 2.795620 2.161656 19 H 1.882591 5.049982 5.931735 5.697679 4.406041 20 H 2.573273 2.050989 3.344231 3.839744 3.341071 6 7 8 9 10 6 C 0.000000 7 O 2.377790 0.000000 8 N 1.468987 2.771864 0.000000 9 O 2.446683 2.253485 3.439845 0.000000 10 H 3.364818 4.677650 2.083494 5.504053 0.000000 11 H 2.726252 4.338045 2.147163 5.156036 1.775799 12 H 3.334024 5.311724 2.716155 5.069463 2.462512 13 H 3.900231 6.043524 3.401223 6.081745 2.520474 14 H 3.473248 5.817985 3.875666 4.963452 4.321276 15 H 2.811117 5.115236 3.337863 4.809404 3.816093 16 H 2.162550 4.039959 3.403745 2.782267 4.938141 17 H 2.141685 3.961261 2.713189 2.762227 4.143522 18 H 1.110810 2.644859 2.142690 3.076614 3.696024 19 H 3.211267 0.976702 3.651386 2.282222 5.566770 20 H 2.041952 2.371482 1.017345 3.700987 2.350676 11 12 13 14 15 11 H 0.000000 12 H 3.061940 0.000000 13 H 2.461061 1.769939 0.000000 14 H 3.812018 2.489963 2.544102 0.000000 15 H 2.642790 3.069048 2.473311 1.760784 0.000000 16 H 4.138360 3.834821 4.334490 2.542541 2.486083 17 H 4.020959 2.675840 3.838269 2.493561 3.073792 18 H 2.533176 4.011985 4.119927 3.801637 2.634970 19 H 5.311182 6.088246 6.942205 6.554954 5.963214 20 H 2.456336 3.627519 4.183301 4.859670 4.135955 16 17 18 19 20 16 H 0.000000 17 H 1.763184 0.000000 18 H 2.466383 3.054843 0.000000 19 H 4.595724 4.505742 3.518317 0.000000 20 H 4.174820 3.615509 2.443678 3.253809 0.000000 Framework group C1[X(C6H11NO2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.806043 0.149538 0.010416 2 6 0 1.646038 -1.340332 0.023331 3 6 0 2.490808 -0.118055 -0.346785 4 6 0 1.932693 1.143834 0.328424 5 6 0 0.438032 1.315246 0.018137 6 6 0 -0.329416 0.037068 0.371808 7 8 0 -2.456619 -1.019538 0.260109 8 7 0 0.246601 -1.107492 -0.346601 9 8 0 -2.369743 1.124206 -0.429101 10 1 0 1.995022 -2.227771 -0.516726 11 1 0 1.765417 -1.545409 1.106580 12 1 0 2.471050 0.006121 -1.437101 13 1 0 3.534131 -0.286510 -0.052576 14 1 0 2.490111 2.032676 0.009490 15 1 0 2.070814 1.061265 1.416938 16 1 0 0.012254 2.163785 0.564064 17 1 0 0.293622 1.512489 -1.050081 18 1 0 -0.289161 -0.109433 1.472179 19 1 0 -3.382659 -0.878906 -0.016692 20 1 0 -0.308580 -1.936998 -0.149916 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2356340 1.1267675 0.8928725 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.3702883216 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) 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) 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) = -440.470473176 A.U. after 11 cycles Convg = 0.3623D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000805571 RMS 0.000169084 Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 7.98D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00380 0.00443 0.00518 0.00931 0.01707 Eigenvalues --- 0.02220 0.03198 0.03959 0.03991 0.04306 Eigenvalues --- 0.04519 0.04748 0.05027 0.05069 0.05450 Eigenvalues --- 0.05864 0.06013 0.06459 0.07059 0.07894 Eigenvalues --- 0.07932 0.07995 0.08467 0.08681 0.08991 Eigenvalues --- 0.11959 0.12086 0.14421 0.16028 0.16528 Eigenvalues --- 0.17775 0.21339 0.23877 0.25805 0.26813 Eigenvalues --- 0.27212 0.27691 0.30128 0.32754 0.34053 Eigenvalues --- 0.34283 0.34296 0.34335 0.34406 0.34423 Eigenvalues --- 0.34472 0.34533 0.34660 0.34784 0.35987 Eigenvalues --- 0.43925 0.58440 0.77667 1.021061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.216 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.83444 -0.61920 -0.16424 -0.06344 0.01243 Cosine: 0.937 > 0.670 Length: 1.113 GDIIS step was calculated using 5 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02017469 RMS(Int)= 0.00058174 Iteration 2 RMS(Cart)= 0.00061358 RMS(Int)= 0.00002784 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002784 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88063 -0.00060 -0.00334 -0.00292 -0.00626 2.87437 R2 2.57193 -0.00041 0.00314 0.00149 0.00464 2.57656 R3 2.28408 0.00007 -0.00002 -0.00007 -0.00010 2.28398 R4 2.89355 0.00004 -0.00035 0.00068 0.00032 2.89387 R5 2.77055 0.00017 -0.00176 0.00080 -0.00096 2.76960 R6 2.07095 0.00003 -0.00023 0.00012 -0.00010 2.07085 R7 2.09558 -0.00001 -0.00042 -0.00000 -0.00042 2.09516 R8 2.90291 -0.00019 0.00056 -0.00054 0.00002 2.90293 R9 2.07405 -0.00003 -0.00002 -0.00013 -0.00014 2.07391 R10 2.07307 0.00005 -0.00019 0.00023 0.00004 2.07311 R11 2.90285 -0.00022 0.00096 -0.00139 -0.00043 2.90242 R12 2.07222 0.00001 -0.00046 -0.00006 -0.00052 2.07170 R13 2.07935 0.00003 0.00028 0.00023 0.00051 2.07986 R14 2.89554 -0.00010 0.00227 -0.00071 0.00157 2.89711 R15 2.06952 -0.00006 -0.00100 -0.00058 -0.00158 2.06794 R16 2.07082 0.00009 0.00067 0.00056 0.00123 2.07206 R17 2.77598 -0.00027 -0.00100 -0.00205 -0.00304 2.77294 R18 2.09913 0.00023 0.00029 0.00130 0.00158 2.10071 R19 1.84570 -0.00081 -0.00236 -0.00184 -0.00420 1.84150 R20 1.92250 0.00001 -0.00042 -0.00007 -0.00049 1.92201 A1 1.93496 0.00063 0.00040 0.00311 0.00335 1.93831 A2 2.21115 -0.00031 -0.00023 -0.00154 -0.00193 2.20921 A3 2.13702 -0.00032 0.00005 -0.00160 -0.00171 2.13531 A4 1.91649 0.00005 -0.00171 0.00206 0.00034 1.91683 A5 1.93008 -0.00004 -0.00055 -0.00021 -0.00076 1.92932 A6 1.90112 -0.00001 0.00107 -0.00162 -0.00054 1.90057 A7 1.88412 0.00009 -0.00062 0.00144 0.00082 1.88494 A8 1.95908 -0.00007 0.00066 -0.00096 -0.00029 1.95879 A9 1.87271 -0.00001 0.00117 -0.00076 0.00042 1.87313 A10 1.92734 -0.00015 0.00043 0.00044 0.00086 1.92820 A11 1.89706 -0.00003 0.00073 -0.00146 -0.00073 1.89633 A12 1.91484 0.00020 -0.00151 0.00251 0.00101 1.91585 A13 1.91471 0.00007 -0.00027 0.00009 -0.00018 1.91453 A14 1.93242 -0.00006 0.00044 -0.00160 -0.00116 1.93126 A15 1.87645 -0.00002 0.00018 -0.00000 0.00018 1.87663 A16 1.93520 0.00006 0.00105 0.00058 0.00159 1.93680 A17 1.93191 0.00001 -0.00053 -0.00125 -0.00177 1.93014 A18 1.90453 -0.00001 -0.00080 0.00168 0.00088 1.90541 A19 1.92347 -0.00014 0.00127 -0.00309 -0.00180 1.92167 A20 1.90745 0.00006 -0.00132 0.00199 0.00066 1.90811 A21 1.85953 0.00001 0.00027 0.00017 0.00044 1.85997 A22 1.92584 0.00011 0.00048 -0.00049 -0.00004 1.92581 A23 1.94342 -0.00013 0.00149 -0.00275 -0.00125 1.94217 A24 1.92326 -0.00001 -0.00244 0.00198 -0.00048 1.92278 A25 1.91405 -0.00011 0.00086 -0.00339 -0.00253 1.91152 A26 1.88509 0.00015 -0.00217 0.00461 0.00243 1.88752 A27 1.87050 0.00000 0.00175 0.00026 0.00202 1.87252 A28 1.94863 -0.00014 0.00002 -0.00120 -0.00121 1.94742 A29 1.89799 0.00029 0.00265 0.00634 0.00900 1.90699 A30 1.85426 -0.00008 -0.00149 -0.00316 -0.00466 1.84960 A31 1.91843 -0.00011 0.00138 -0.00172 -0.00035 1.91808 A32 1.89707 0.00004 -0.00231 -0.00142 -0.00374 1.89333 A33 1.94710 -0.00000 -0.00034 0.00112 0.00077 1.94787 A34 1.85203 0.00015 0.00090 0.00025 0.00115 1.85319 A35 1.95479 0.00004 0.00073 0.00064 0.00135 1.95615 A36 1.92050 0.00016 -0.00038 0.00354 0.00316 1.92366 A37 1.90367 -0.00014 0.00061 -0.00028 0.00032 1.90399 D1 3.08095 -0.00011 -0.01652 -0.03911 -0.05562 3.02534 D2 0.96124 -0.00008 -0.02002 -0.04045 -0.06049 0.90075 D3 -1.13671 -0.00019 -0.02020 -0.04339 -0.06358 -1.20029 D4 -0.07126 -0.00034 -0.03034 -0.04278 -0.07311 -0.14437 D5 -2.19098 -0.00031 -0.03385 -0.04412 -0.07798 -2.26896 D6 1.99426 -0.00042 -0.03402 -0.04706 -0.08108 1.91319 D7 -3.11524 -0.00019 -0.00830 -0.00574 -0.01404 -3.12927 D8 0.03645 0.00003 0.00485 -0.00225 0.00260 0.03904 D9 0.98883 -0.00008 0.00290 -0.00688 -0.00398 0.98486 D10 -1.11234 -0.00006 0.00251 -0.00633 -0.00382 -1.11616 D11 3.12354 -0.00012 0.00273 -0.00691 -0.00418 3.11935 D12 3.06624 0.00003 0.00072 -0.00393 -0.00322 3.06302 D13 0.96507 0.00005 0.00033 -0.00339 -0.00306 0.96201 D14 -1.08224 -0.00001 0.00054 -0.00397 -0.00343 -1.08567 D15 -1.16301 -0.00002 0.00247 -0.00595 -0.00348 -1.16649 D16 3.01900 0.00001 0.00208 -0.00541 -0.00332 3.01568 D17 0.97169 -0.00005 0.00230 -0.00599 -0.00369 0.96800 D18 -1.07584 -0.00001 -0.00324 0.00350 0.00026 -1.07558 D19 3.08679 0.00003 -0.00423 0.00095 -0.00328 3.08351 D20 3.10192 -0.00004 -0.00118 0.00166 0.00048 3.10240 D21 0.98136 0.00000 -0.00217 -0.00089 -0.00306 0.97830 D22 1.04157 -0.00004 -0.00262 0.00223 -0.00039 1.04118 D23 -1.07899 0.00000 -0.00361 -0.00032 -0.00393 -1.08292 D24 -0.93020 -0.00000 0.00072 0.00341 0.00414 -0.92606 D25 -3.07052 0.00013 -0.00126 0.00781 0.00656 -3.06396 D26 1.17165 0.00011 -0.00080 0.00732 0.00653 1.17817 D27 1.16037 -0.00009 0.00172 0.00193 0.00365 1.16402 D28 -0.97995 0.00004 -0.00026 0.00634 0.00608 -0.97388 D29 -3.02097 0.00002 0.00019 0.00585 0.00604 -3.01493 D30 -3.05454 -0.00011 0.00205 0.00101 0.00305 -3.05149 D31 1.08832 0.00002 0.00006 0.00541 0.00548 1.09380 D32 -0.95270 -0.00000 0.00052 0.00492 0.00545 -0.94725 D33 0.92718 0.00014 -0.00597 0.00310 -0.00286 0.92433 D34 3.05694 -0.00002 -0.00353 -0.00342 -0.00695 3.05000 D35 -1.15304 -0.00010 -0.00198 -0.00356 -0.00554 -1.15858 D36 3.07240 0.00010 -0.00504 -0.00023 -0.00527 3.06713 D37 -1.08103 -0.00006 -0.00261 -0.00675 -0.00936 -1.09038 D38 0.99217 -0.00014 -0.00105 -0.00689 -0.00794 0.98423 D39 -1.17293 0.00007 -0.00476 -0.00064 -0.00539 -1.17831 D40 0.95683 -0.00009 -0.00232 -0.00716 -0.00948 0.94736 D41 3.03003 -0.00017 -0.00077 -0.00729 -0.00806 3.02197 D42 -3.09181 -0.00023 0.00162 -0.01128 -0.00965 -3.10146 D43 -0.98398 -0.00004 0.00592 -0.00524 0.00068 -0.98330 D44 1.15161 -0.00008 0.00486 -0.00585 -0.00099 1.15062 D45 1.04439 -0.00007 -0.00115 -0.00522 -0.00636 1.03803 D46 -3.13097 0.00013 0.00315 0.00083 0.00397 -3.12700 D47 -0.99538 0.00008 0.00209 0.00021 0.00231 -0.99307 D48 -0.98854 -0.00009 -0.00249 -0.00628 -0.00875 -0.99730 D49 1.11929 0.00011 0.00181 -0.00024 0.00158 1.12086 D50 -3.02831 0.00006 0.00075 -0.00085 -0.00009 -3.02840 D51 -3.07048 -0.00013 0.00213 0.00320 0.00534 -3.06514 D52 -0.94027 -0.00000 0.00254 0.00792 0.01046 -0.92981 D53 1.07463 -0.00008 -0.00047 0.00168 0.00121 1.07584 D54 -3.07835 0.00005 -0.00006 0.00640 0.00633 -3.07201 D55 -1.03104 -0.00005 0.00175 0.00390 0.00565 -1.02539 D56 1.09917 0.00008 0.00216 0.00861 0.01077 1.10994 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.141736 0.001800 NO RMS Displacement 0.020177 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.761104 0.000000 3 C 4.321678 1.531371 0.000000 4 C 3.878543 2.520091 1.536164 0.000000 5 C 2.525708 2.917970 2.531311 1.535894 0.000000 6 C 1.521049 2.432683 2.914901 2.519179 1.533082 7 O 1.363458 4.109509 5.054288 4.894062 3.726181 8 N 2.437089 1.465608 2.452665 2.891581 2.456587 9 O 1.208630 4.751062 5.037094 4.365557 2.846878 10 H 4.517741 1.095847 2.173399 3.476652 3.906863 11 H 4.100025 1.108711 2.161938 2.806773 3.337220 12 H 4.524981 2.150465 1.097467 2.168071 2.825287 13 H 5.358402 2.164513 1.097044 2.179936 3.486796 14 H 4.686206 3.476491 2.178562 1.096298 2.172174 15 H 4.220076 2.814027 2.163710 1.100613 2.165462 16 H 2.761361 3.901699 3.489225 2.185488 1.094309 17 H 2.722392 3.338044 2.829074 2.173120 1.096485 18 H 2.116611 2.711004 3.319132 2.792831 2.160204 19 H 1.883903 5.044346 5.925944 5.695326 4.402783 20 H 2.575531 2.052503 3.345249 3.840423 3.340218 6 7 8 9 10 6 C 0.000000 7 O 2.379682 0.000000 8 N 1.467376 2.752051 0.000000 9 O 2.442429 2.254572 3.466566 0.000000 10 H 3.364093 4.657215 2.083618 5.533336 0.000000 11 H 2.725692 4.338546 2.146342 5.154640 1.775846 12 H 3.336440 5.292474 2.717495 5.110373 2.460195 13 H 3.899728 6.034618 3.401552 6.095903 2.522105 14 H 3.472583 5.814761 3.872423 4.960763 4.319360 15 H 2.814724 5.130211 3.341044 4.788514 3.820720 16 H 2.160807 4.048901 3.400694 2.751572 4.935902 17 H 2.144699 3.948990 2.715665 2.792052 4.146325 18 H 1.111648 2.672885 2.142472 3.044524 3.695137 19 H 3.210371 0.974478 3.643463 2.283532 5.558219 20 H 2.040562 2.347581 1.017086 3.723101 2.352300 11 12 13 14 15 11 H 0.000000 12 H 3.060986 0.000000 13 H 2.460189 1.770013 0.000000 14 H 3.814330 2.485944 2.543509 0.000000 15 H 2.649956 3.069337 2.471318 1.761067 0.000000 16 H 4.135703 3.837558 4.332043 2.542576 2.481793 17 H 4.024380 2.682262 3.841656 2.488711 3.074212 18 H 2.530954 4.011319 4.114818 3.799164 2.634958 19 H 5.311282 6.079752 6.937254 6.549403 5.969654 20 H 2.459292 3.628005 4.185377 4.857825 4.142606 16 17 18 19 20 16 H 0.000000 17 H 1.764348 0.000000 18 H 2.460730 3.056073 0.000000 19 H 4.595985 4.497397 3.531153 0.000000 20 H 4.171717 3.616225 2.447376 3.244296 0.000000 Framework group C1[X(C6H11NO2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805695 0.147040 0.011554 2 6 0 1.650021 -1.337113 0.046532 3 6 0 2.493382 -0.118962 -0.340699 4 6 0 1.928163 1.153963 0.307367 5 6 0 0.433790 1.314729 -0.008817 6 6 0 -0.330284 0.039369 0.365336 7 8 0 -2.445414 -1.040245 0.211885 8 7 0 0.251569 -1.113821 -0.330933 9 8 0 -2.384501 1.137110 -0.369931 10 1 0 2.003579 -2.231999 -0.477926 11 1 0 1.766526 -1.523693 1.133204 12 1 0 2.479380 -0.015318 -1.433171 13 1 0 3.535631 -0.277602 -0.037289 14 1 0 2.482088 2.037446 -0.031004 15 1 0 2.065578 1.096004 1.397829 16 1 0 0.004493 2.168106 0.525003 17 1 0 0.291581 1.495946 -1.080832 18 1 0 -0.288668 -0.085284 1.469189 19 1 0 -3.374083 -0.895085 -0.045235 20 1 0 -0.304031 -1.940855 -0.126515 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2357259 1.1299397 0.8899787 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.4142120517 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) 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) 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) = -440.470563661 A.U. after 12 cycles Convg = 0.3508D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002150397 RMS 0.000261490 Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 1.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00212 0.00443 0.00508 0.00935 0.01701 Eigenvalues --- 0.02220 0.03189 0.03947 0.04001 0.04251 Eigenvalues --- 0.04571 0.04756 0.04989 0.05158 0.05450 Eigenvalues --- 0.05859 0.06050 0.06455 0.07058 0.07903 Eigenvalues --- 0.07921 0.08013 0.08487 0.08670 0.08993 Eigenvalues --- 0.11999 0.12102 0.14501 0.16028 0.16525 Eigenvalues --- 0.17834 0.21363 0.23568 0.25864 0.26819 Eigenvalues --- 0.27249 0.27720 0.30144 0.32770 0.34247 Eigenvalues --- 0.34296 0.34300 0.34347 0.34416 0.34432 Eigenvalues --- 0.34505 0.34531 0.34667 0.34847 0.38355 Eigenvalues --- 0.43970 0.59582 0.92354 1.021591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.51064 -0.48056 0.06926 -0.10476 -0.00057 DIIS coeff's: 0.03118 -0.02948 0.00430 Cosine: 0.674 > 0.490 Length: 1.484 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01752044 RMS(Int)= 0.00043175 Iteration 2 RMS(Cart)= 0.00048080 RMS(Int)= 0.00003250 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00003249 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87437 0.00081 -0.00368 0.00207 -0.00162 2.87275 R2 2.57656 -0.00215 0.00234 -0.00191 0.00043 2.57699 R3 2.28398 0.00020 -0.00016 0.00044 0.00028 2.28426 R4 2.89387 0.00002 0.00012 0.00008 0.00024 2.89412 R5 2.76960 0.00021 -0.00074 0.00008 -0.00063 2.76897 R6 2.07085 0.00004 -0.00009 0.00005 -0.00005 2.07080 R7 2.09516 0.00019 -0.00028 0.00062 0.00034 2.09550 R8 2.90293 -0.00012 0.00014 -0.00021 -0.00005 2.90288 R9 2.07391 0.00004 -0.00007 0.00016 0.00009 2.07400 R10 2.07311 0.00002 -0.00002 -0.00004 -0.00006 2.07305 R11 2.90242 -0.00008 0.00001 -0.00017 -0.00019 2.90223 R12 2.07170 0.00021 -0.00034 0.00070 0.00036 2.07206 R13 2.07986 -0.00018 0.00027 -0.00062 -0.00034 2.07952 R14 2.89711 -0.00018 0.00115 -0.00034 0.00077 2.89788 R15 2.06794 0.00036 -0.00095 0.00118 0.00023 2.06817 R16 2.07206 -0.00029 0.00068 -0.00092 -0.00024 2.07182 R17 2.77294 0.00005 -0.00150 -0.00027 -0.00178 2.77116 R18 2.10071 0.00013 0.00076 0.00058 0.00135 2.10206 R19 1.84150 0.00110 -0.00276 0.00158 -0.00119 1.84031 R20 1.92201 0.00007 -0.00030 0.00004 -0.00025 1.92176 A1 1.93831 0.00042 0.00184 0.00199 0.00381 1.94212 A2 2.20921 -0.00020 -0.00057 -0.00182 -0.00240 2.20682 A3 2.13531 -0.00021 -0.00134 -0.00024 -0.00159 2.13372 A4 1.91683 -0.00001 -0.00010 -0.00070 -0.00082 1.91601 A5 1.92932 0.00001 -0.00043 0.00014 -0.00027 1.92905 A6 1.90057 0.00004 -0.00015 0.00102 0.00087 1.90144 A7 1.88494 0.00001 0.00028 -0.00013 0.00015 1.88510 A8 1.95879 0.00001 0.00002 0.00048 0.00051 1.95930 A9 1.87313 -0.00006 0.00038 -0.00082 -0.00044 1.87268 A10 1.92820 -0.00004 0.00046 -0.00030 0.00010 1.92830 A11 1.89633 0.00000 -0.00028 0.00054 0.00027 1.89660 A12 1.91585 0.00005 0.00026 -0.00020 0.00009 1.91594 A13 1.91453 0.00002 -0.00010 -0.00024 -0.00032 1.91421 A14 1.93126 -0.00002 -0.00049 0.00034 -0.00014 1.93113 A15 1.87663 -0.00002 0.00014 -0.00013 -0.00000 1.87663 A16 1.93680 0.00004 0.00084 -0.00010 0.00064 1.93743 A17 1.93014 0.00003 -0.00085 0.00060 -0.00020 1.92994 A18 1.90541 0.00000 0.00024 0.00013 0.00038 1.90579 A19 1.92167 -0.00006 -0.00065 0.00015 -0.00046 1.92121 A20 1.90811 0.00001 0.00013 -0.00038 -0.00022 1.90789 A21 1.85997 -0.00002 0.00028 -0.00043 -0.00016 1.85980 A22 1.92581 0.00007 -0.00006 0.00004 -0.00019 1.92562 A23 1.94217 -0.00009 -0.00025 -0.00010 -0.00029 1.94188 A24 1.92278 0.00006 -0.00059 0.00023 -0.00033 1.92245 A25 1.91152 0.00001 -0.00111 0.00111 0.00007 1.91158 A26 1.88752 0.00003 0.00076 0.00035 0.00115 1.88867 A27 1.87252 -0.00008 0.00131 -0.00164 -0.00036 1.87215 A28 1.94742 -0.00002 -0.00049 0.00069 0.00021 1.94763 A29 1.90699 0.00016 0.00496 0.00330 0.00829 1.91528 A30 1.84960 -0.00012 -0.00296 -0.00220 -0.00519 1.84441 A31 1.91808 -0.00002 -0.00003 0.00043 0.00026 1.91834 A32 1.89333 -0.00002 -0.00208 -0.00233 -0.00440 1.88893 A33 1.94787 0.00002 0.00051 -0.00001 0.00054 1.94841 A34 1.85319 -0.00018 0.00047 -0.00114 -0.00067 1.85251 A35 1.95615 -0.00007 0.00082 -0.00093 -0.00018 1.95596 A36 1.92366 -0.00000 0.00145 0.00008 0.00155 1.92521 A37 1.90399 0.00009 0.00023 0.00242 0.00268 1.90667 D1 3.02534 -0.00017 -0.03422 -0.01648 -0.05074 2.97460 D2 0.90075 -0.00024 -0.03720 -0.01972 -0.05689 0.84386 D3 -1.20029 -0.00028 -0.03878 -0.02022 -0.05898 -1.25927 D4 -0.14437 -0.00000 -0.03751 -0.01946 -0.05701 -0.20138 D5 -2.26896 -0.00007 -0.04049 -0.02269 -0.06317 -2.33213 D6 1.91319 -0.00011 -0.04207 -0.02320 -0.06526 1.84793 D7 -3.12927 -0.00000 -0.00464 -0.00467 -0.00930 -3.13857 D8 0.03904 -0.00016 -0.00149 -0.00181 -0.00331 0.03573 D9 0.98486 0.00002 -0.00150 0.00196 0.00046 0.98532 D10 -1.11616 0.00002 -0.00148 0.00210 0.00062 -1.11554 D11 3.11935 0.00001 -0.00163 0.00206 0.00042 3.11977 D12 3.06302 0.00003 -0.00149 0.00145 -0.00003 3.06299 D13 0.96201 0.00003 -0.00147 0.00159 0.00013 0.96213 D14 -1.08567 0.00002 -0.00162 0.00155 -0.00008 -1.08575 D15 -1.16649 -0.00002 -0.00136 0.00115 -0.00021 -1.16670 D16 3.01568 -0.00002 -0.00134 0.00128 -0.00005 3.01563 D17 0.96800 -0.00003 -0.00150 0.00124 -0.00025 0.96775 D18 -1.07558 -0.00000 -0.00031 -0.00173 -0.00201 -1.07759 D19 3.08351 -0.00006 -0.00219 -0.00424 -0.00642 3.07709 D20 3.10240 -0.00002 0.00010 -0.00141 -0.00129 3.10111 D21 0.97830 -0.00007 -0.00177 -0.00392 -0.00569 0.97261 D22 1.04118 0.00005 -0.00056 -0.00060 -0.00114 1.04004 D23 -1.08292 -0.00001 -0.00243 -0.00311 -0.00555 -1.08847 D24 -0.92606 -0.00001 0.00164 -0.00058 0.00108 -0.92499 D25 -3.06396 0.00002 0.00247 -0.00112 0.00137 -3.06260 D26 1.17817 0.00002 0.00248 -0.00102 0.00145 1.17963 D27 1.16402 -0.00002 0.00151 -0.00025 0.00127 1.16529 D28 -0.97388 0.00001 0.00234 -0.00079 0.00156 -0.97232 D29 -3.01493 0.00001 0.00236 -0.00070 0.00165 -3.01328 D30 -3.05149 -0.00003 0.00133 -0.00035 0.00099 -3.05050 D31 1.09380 -0.00000 0.00216 -0.00089 0.00128 1.09507 D32 -0.94725 -0.00000 0.00217 -0.00080 0.00137 -0.94589 D33 0.92433 0.00005 -0.00142 -0.00080 -0.00226 0.92207 D34 3.05000 0.00005 -0.00303 0.00056 -0.00250 3.04750 D35 -1.15858 -0.00007 -0.00195 -0.00140 -0.00335 -1.16193 D36 3.06713 0.00007 -0.00237 0.00000 -0.00240 3.06473 D37 -1.09038 0.00007 -0.00398 0.00136 -0.00264 -1.09302 D38 0.98423 -0.00005 -0.00291 -0.00060 -0.00349 0.98073 D39 -1.17831 0.00002 -0.00233 -0.00065 -0.00299 -1.18131 D40 0.94736 0.00002 -0.00394 0.00071 -0.00323 0.94412 D41 3.02197 -0.00010 -0.00287 -0.00125 -0.00409 3.01788 D42 -3.10146 -0.00020 -0.00541 -0.00450 -0.00990 -3.11136 D43 -0.98330 -0.00003 0.00046 0.00043 0.00093 -0.98237 D44 1.15062 -0.00003 -0.00025 -0.00081 -0.00106 1.14957 D45 1.03803 -0.00014 -0.00432 -0.00514 -0.00945 1.02857 D46 -3.12700 0.00003 0.00155 -0.00021 0.00137 -3.12563 D47 -0.99307 0.00003 0.00084 -0.00145 -0.00061 -0.99369 D48 -0.99730 -0.00007 -0.00570 -0.00398 -0.00970 -1.00699 D49 1.12086 0.00010 0.00017 0.00095 0.00112 1.12199 D50 -3.02840 0.00010 -0.00055 -0.00029 -0.00086 -3.02925 D51 -3.06514 0.00004 0.00345 0.00405 0.00749 -3.05766 D52 -0.92981 0.00005 0.00600 0.00522 0.01122 -0.91859 D53 1.07584 -0.00002 0.00088 0.00075 0.00158 1.07741 D54 -3.07201 -0.00002 0.00343 0.00192 0.00531 -3.06670 D55 -1.02539 0.00000 0.00317 0.00340 0.00658 -1.01881 D56 1.10994 0.00001 0.00572 0.00457 0.01032 1.12026 Item Value Threshold Converged? Maximum Force 0.002150 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.123218 0.001800 NO RMS Displacement 0.017515 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.763828 0.000000 3 C 4.324711 1.531501 0.000000 4 C 3.878119 2.520262 1.536136 0.000000 5 C 2.525523 2.918222 2.531760 1.535794 0.000000 6 C 1.520194 2.431477 2.914258 2.519270 1.533492 7 O 1.363687 4.100499 5.044544 4.894101 3.724819 8 N 2.442766 1.465277 2.451796 2.890974 2.456383 9 O 1.208777 4.765719 5.054224 4.366024 2.848808 10 H 4.522673 1.095822 2.173300 3.476636 3.907272 11 H 4.098787 1.108889 2.162827 2.807886 3.337540 12 H 4.531456 2.150813 1.097515 2.167849 2.826232 13 H 5.360380 2.164667 1.097013 2.179789 3.486958 14 H 4.685991 3.476689 2.178534 1.096489 2.171894 15 H 4.217092 2.815140 2.163833 1.100432 2.165077 16 H 2.757233 3.901278 3.489414 2.185282 1.094429 17 H 2.727853 3.340347 2.830906 2.172696 1.096359 18 H 2.112392 2.707638 3.315049 2.788946 2.157792 19 H 1.883195 5.041635 5.921189 5.693892 4.399807 20 H 2.580855 2.053169 3.344973 3.841619 3.340965 6 7 8 9 10 6 C 0.000000 7 O 2.382241 0.000000 8 N 1.466432 2.736775 0.000000 9 O 2.440322 2.253918 3.489181 0.000000 10 H 3.362917 4.641371 2.083424 5.557614 0.000000 11 H 2.724638 4.341591 2.146548 5.152422 1.775681 12 H 3.336048 5.273207 2.716504 5.143866 2.460372 13 H 3.898973 6.027562 3.400848 6.108650 2.522070 14 H 3.472653 5.812429 3.871324 4.963789 4.319246 15 H 2.815911 5.141905 3.341991 4.772165 3.821567 16 H 2.161305 4.056878 3.400417 2.730797 4.935762 17 H 2.145818 3.935702 2.717167 2.821630 4.149155 18 H 1.112361 2.699899 2.142574 3.017928 3.692413 19 H 3.211050 0.973851 3.638744 2.281417 5.553142 20 H 2.041482 2.332060 1.016952 3.742276 2.351336 11 12 13 14 15 11 H 0.000000 12 H 3.061872 0.000000 13 H 2.461140 1.770026 0.000000 14 H 3.815892 2.485026 2.543750 0.000000 15 H 2.652267 3.069164 2.470937 1.760968 0.000000 16 H 4.134825 3.838782 4.331721 2.542979 2.480101 17 H 4.026381 2.684918 3.843100 2.486717 3.073410 18 H 2.526892 4.008264 4.110047 3.795735 2.631664 19 H 5.314218 6.070088 6.933948 6.545822 5.974748 20 H 2.462646 3.625751 4.185722 4.858059 4.147006 16 17 18 19 20 16 H 0.000000 17 H 1.764106 0.000000 18 H 2.457852 3.055196 0.000000 19 H 4.596734 4.488279 3.545600 0.000000 20 H 4.172879 3.616832 2.453200 3.240987 0.000000 Framework group C1[X(C6H11NO2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807140 0.144751 0.015096 2 6 0 1.653828 -1.333497 0.068777 3 6 0 2.495114 -0.119709 -0.336750 4 6 0 1.925066 1.162488 0.288334 5 6 0 0.430829 1.314151 -0.032475 6 6 0 -0.330095 0.041825 0.359671 7 8 0 -2.435998 -1.055428 0.169205 8 7 0 0.256505 -1.119478 -0.316864 9 8 0 -2.398405 1.144552 -0.319487 10 1 0 2.011223 -2.235946 -0.439831 11 1 0 1.767608 -1.502417 1.158803 12 1 0 2.483699 -0.034116 -1.430862 13 1 0 3.536966 -0.270390 -0.028081 14 1 0 2.476985 2.041700 -0.064738 15 1 0 2.060968 1.124307 1.379675 16 1 0 -0.001596 2.174144 0.488288 17 1 0 0.290236 1.480033 -1.107053 18 1 0 -0.286173 -0.062745 1.466234 19 1 0 -3.367670 -0.905798 -0.071594 20 1 0 -0.298165 -1.945471 -0.106467 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2365188 1.1316101 0.8875182 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.4017567247 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) 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) 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) = -440.470603612 A.U. after 12 cycles Convg = 0.3263D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002474560 RMS 0.000305729 Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 1.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00158 0.00445 0.00514 0.00937 0.01695 Eigenvalues --- 0.02219 0.03183 0.03932 0.04010 0.04238 Eigenvalues --- 0.04602 0.04758 0.04983 0.05175 0.05452 Eigenvalues --- 0.05847 0.06023 0.06439 0.07051 0.07905 Eigenvalues --- 0.07926 0.08017 0.08466 0.08670 0.08990 Eigenvalues --- 0.12015 0.12109 0.14546 0.16031 0.16523 Eigenvalues --- 0.17859 0.21374 0.23181 0.25858 0.26814 Eigenvalues --- 0.27226 0.27708 0.30281 0.32817 0.34262 Eigenvalues --- 0.34298 0.34304 0.34346 0.34410 0.34438 Eigenvalues --- 0.34532 0.34561 0.34677 0.34847 0.38383 Eigenvalues --- 0.43957 0.58868 0.97495 1.021351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.11820 -1.36973 -0.12957 0.20202 0.14514 DIIS coeff's: 0.01641 0.03933 -0.01858 -0.00322 Cosine: 0.833 > 0.410 Length: 1.732 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01239459 RMS(Int)= 0.00021869 Iteration 2 RMS(Cart)= 0.00024244 RMS(Int)= 0.00001587 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001587 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87275 0.00105 0.00120 0.00079 0.00199 2.87474 R2 2.57699 -0.00247 -0.00330 -0.00180 -0.00510 2.57189 R3 2.28426 0.00029 0.00093 0.00003 0.00096 2.28522 R4 2.89412 -0.00004 0.00033 -0.00028 0.00006 2.89418 R5 2.76897 0.00027 0.00059 -0.00011 0.00048 2.76946 R6 2.07080 0.00005 0.00009 0.00005 0.00014 2.07094 R7 2.09550 0.00012 0.00069 -0.00032 0.00037 2.09587 R8 2.90288 -0.00009 -0.00041 0.00037 -0.00003 2.90285 R9 2.07400 -0.00001 0.00012 -0.00018 -0.00005 2.07395 R10 2.07305 0.00005 0.00004 0.00006 0.00010 2.07315 R11 2.90223 0.00003 -0.00053 0.00056 0.00002 2.90224 R12 2.07206 0.00010 0.00075 -0.00039 0.00036 2.07243 R13 2.07952 -0.00008 -0.00068 0.00034 -0.00034 2.07917 R14 2.89788 -0.00019 -0.00090 0.00038 -0.00053 2.89735 R15 2.06817 0.00018 0.00115 -0.00068 0.00047 2.06864 R16 2.07182 -0.00010 -0.00098 0.00087 -0.00011 2.07171 R17 2.77116 -0.00008 -0.00044 -0.00131 -0.00175 2.76940 R18 2.10206 0.00006 0.00104 -0.00017 0.00087 2.10293 R19 1.84031 0.00165 0.00082 0.00081 0.00163 1.84194 R20 1.92176 0.00003 0.00005 -0.00021 -0.00016 1.92160 A1 1.94212 0.00016 0.00356 -0.00001 0.00362 1.94574 A2 2.20682 -0.00024 -0.00274 -0.00119 -0.00385 2.20297 A3 2.13372 0.00008 -0.00109 0.00117 0.00015 2.13387 A4 1.91601 0.00004 0.00001 0.00025 0.00026 1.91627 A5 1.92905 0.00001 0.00017 0.00028 0.00046 1.92951 A6 1.90144 -0.00003 0.00056 -0.00084 -0.00028 1.90116 A7 1.88510 0.00001 0.00016 0.00037 0.00053 1.88562 A8 1.95930 -0.00000 0.00026 -0.00037 -0.00010 1.95921 A9 1.87268 -0.00003 -0.00119 0.00032 -0.00087 1.87181 A10 1.92830 -0.00006 -0.00034 0.00019 -0.00016 1.92813 A11 1.89660 -0.00005 -0.00006 -0.00077 -0.00082 1.89577 A12 1.91594 0.00008 0.00088 -0.00024 0.00065 1.91659 A13 1.91421 0.00005 -0.00003 0.00013 0.00011 1.91432 A14 1.93113 -0.00001 -0.00032 0.00056 0.00024 1.93137 A15 1.87663 -0.00001 -0.00012 0.00009 -0.00003 1.87660 A16 1.93743 0.00002 -0.00001 0.00023 0.00020 1.93763 A17 1.92994 0.00003 0.00030 0.00030 0.00061 1.93055 A18 1.90579 -0.00000 0.00063 -0.00066 -0.00002 1.90577 A19 1.92121 -0.00004 -0.00115 0.00090 -0.00024 1.92097 A20 1.90789 0.00001 0.00060 -0.00089 -0.00027 1.90762 A21 1.85980 -0.00001 -0.00038 0.00007 -0.00031 1.85949 A22 1.92562 0.00006 -0.00000 -0.00021 -0.00025 1.92538 A23 1.94188 -0.00004 -0.00125 0.00139 0.00014 1.94203 A24 1.92245 0.00007 0.00110 -0.00066 0.00047 1.92291 A25 1.91158 -0.00005 -0.00007 -0.00034 -0.00040 1.91119 A26 1.88867 0.00000 0.00220 -0.00106 0.00117 1.88984 A27 1.87215 -0.00005 -0.00195 0.00083 -0.00113 1.87102 A28 1.94763 -0.00005 0.00064 -0.00106 -0.00040 1.94724 A29 1.91528 0.00009 0.00529 0.00043 0.00573 1.92101 A30 1.84441 -0.00007 -0.00333 -0.00048 -0.00382 1.84059 A31 1.91834 -0.00002 -0.00018 -0.00056 -0.00078 1.91756 A32 1.88893 0.00003 -0.00288 0.00115 -0.00171 1.88721 A33 1.94841 0.00002 0.00024 0.00053 0.00078 1.94919 A34 1.85251 -0.00019 -0.00063 -0.00052 -0.00115 1.85137 A35 1.95596 -0.00007 -0.00076 0.00031 -0.00046 1.95550 A36 1.92521 0.00007 0.00109 0.00010 0.00120 1.92641 A37 1.90667 -0.00000 0.00228 -0.00059 0.00170 1.90837 D1 2.97460 -0.00011 -0.02981 -0.00749 -0.03731 2.93729 D2 0.84386 -0.00011 -0.03368 -0.00637 -0.04004 0.80382 D3 -1.25927 -0.00014 -0.03485 -0.00696 -0.04181 -1.30108 D4 -0.20138 0.00000 -0.03138 -0.00847 -0.03986 -0.24124 D5 -2.33213 0.00001 -0.03525 -0.00735 -0.04259 -2.37471 D6 1.84793 -0.00002 -0.03642 -0.00793 -0.04436 1.80357 D7 -3.13857 -0.00002 -0.00554 -0.00244 -0.00799 3.13662 D8 0.03573 -0.00013 -0.00401 -0.00146 -0.00547 0.03026 D9 0.98532 -0.00002 0.00000 -0.00147 -0.00146 0.98386 D10 -1.11554 -0.00002 0.00028 -0.00126 -0.00098 -1.11651 D11 3.11977 -0.00002 -0.00003 -0.00079 -0.00083 3.11894 D12 3.06299 0.00002 0.00032 -0.00068 -0.00036 3.06263 D13 0.96213 0.00003 0.00060 -0.00047 0.00013 0.96226 D14 -1.08575 0.00003 0.00028 -0.00001 0.00027 -1.08548 D15 -1.16670 -0.00003 -0.00070 -0.00063 -0.00132 -1.16802 D16 3.01563 -0.00003 -0.00042 -0.00042 -0.00084 3.01479 D17 0.96775 -0.00002 -0.00074 0.00005 -0.00069 0.96706 D18 -1.07759 -0.00001 -0.00050 -0.00032 -0.00081 -1.07840 D19 3.07709 -0.00001 -0.00368 0.00015 -0.00352 3.07357 D20 3.10111 -0.00005 -0.00082 -0.00104 -0.00185 3.09926 D21 0.97261 -0.00005 -0.00399 -0.00057 -0.00456 0.96805 D22 1.04004 -0.00001 0.00040 -0.00145 -0.00105 1.03898 D23 -1.08847 -0.00001 -0.00278 -0.00098 -0.00376 -1.09223 D24 -0.92499 0.00004 0.00007 0.00147 0.00155 -0.92344 D25 -3.06260 0.00005 0.00133 -0.00004 0.00129 -3.06131 D26 1.17963 0.00005 0.00124 0.00008 0.00132 1.18095 D27 1.16529 -0.00003 -0.00023 0.00073 0.00050 1.16579 D28 -0.97232 -0.00002 0.00103 -0.00079 0.00024 -0.97208 D29 -3.01328 -0.00002 0.00094 -0.00066 0.00027 -3.01301 D30 -3.05050 -0.00002 -0.00060 0.00127 0.00067 -3.04983 D31 1.09507 -0.00001 0.00066 -0.00025 0.00041 1.09549 D32 -0.94589 -0.00001 0.00057 -0.00012 0.00045 -0.94544 D33 0.92207 0.00006 0.00076 -0.00036 0.00037 0.92244 D34 3.04750 0.00001 -0.00019 0.00001 -0.00020 3.04730 D35 -1.16193 -0.00003 -0.00272 0.00150 -0.00122 -1.16315 D36 3.06473 0.00008 0.00033 0.00080 0.00112 3.06585 D37 -1.09302 0.00004 -0.00061 0.00117 0.00055 -1.09247 D38 0.98073 -0.00001 -0.00314 0.00266 -0.00047 0.98026 D39 -1.18131 0.00005 -0.00043 0.00089 0.00045 -1.18085 D40 0.94412 0.00000 -0.00138 0.00126 -0.00012 0.94400 D41 3.01788 -0.00004 -0.00391 0.00275 -0.00114 3.01674 D42 -3.11136 -0.00013 -0.00840 -0.00028 -0.00869 -3.12004 D43 -0.98237 -0.00008 -0.00140 -0.00084 -0.00222 -0.98459 D44 1.14957 -0.00004 -0.00304 0.00021 -0.00283 1.14674 D45 1.02857 -0.00010 -0.00677 -0.00167 -0.00844 1.02013 D46 -3.12563 -0.00004 0.00024 -0.00222 -0.00198 -3.12761 D47 -0.99369 -0.00000 -0.00140 -0.00118 -0.00258 -0.99627 D48 -1.00699 -0.00001 -0.00564 -0.00188 -0.00753 -1.01452 D49 1.12199 0.00005 0.00137 -0.00243 -0.00106 1.12092 D50 -3.02925 0.00008 -0.00027 -0.00139 -0.00167 -3.03092 D51 -3.05766 -0.00003 0.00528 -0.00016 0.00511 -3.05255 D52 -0.91859 0.00001 0.00776 -0.00024 0.00751 -0.91107 D53 1.07741 -0.00001 0.00105 0.00125 0.00229 1.07971 D54 -3.06670 0.00004 0.00353 0.00117 0.00470 -3.06200 D55 -1.01881 -0.00005 0.00463 -0.00017 0.00446 -1.01435 D56 1.12026 -0.00000 0.00711 -0.00025 0.00687 1.12713 Item Value Threshold Converged? Maximum Force 0.002475 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.089325 0.001800 NO RMS Displacement 0.012395 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.767275 0.000000 3 C 4.329053 1.531535 0.000000 4 C 3.878678 2.520134 1.536121 0.000000 5 C 2.525819 2.917404 2.531930 1.535802 0.000000 6 C 1.521248 2.430540 2.914275 2.518831 1.533211 7 O 1.360988 4.096997 5.039414 4.893110 3.721123 8 N 2.447794 1.465533 2.452254 2.890389 2.454732 9 O 1.209284 4.775407 5.066222 4.365348 2.849588 10 H 4.527909 1.095894 2.173717 3.476805 3.906750 11 H 4.098997 1.109085 2.162792 2.808237 3.337140 12 H 4.538773 2.150215 1.097488 2.167894 2.826752 13 H 5.363856 2.165211 1.097066 2.179993 3.487216 14 H 4.686661 3.477014 2.179108 1.096680 2.171869 15 H 4.214452 2.815524 2.163668 1.100251 2.164748 16 H 2.753142 3.900861 3.489818 2.185580 1.094678 17 H 2.732292 3.340192 2.832063 2.173000 1.096302 18 H 2.110685 2.705395 3.312276 2.785770 2.156599 19 H 1.880697 5.043602 5.920759 5.692654 4.395894 20 H 2.585310 2.054144 3.345667 3.842183 3.340074 6 7 8 9 10 6 C 0.000000 7 O 2.383892 0.000000 8 N 1.465505 2.728018 0.000000 9 O 2.439388 2.252041 3.504388 0.000000 10 H 3.362270 4.634060 2.084087 5.574314 0.000000 11 H 2.723344 4.346671 2.146856 5.150023 1.775327 12 H 3.336699 5.261397 2.716711 5.168023 2.460142 13 H 3.898756 6.024635 3.401607 6.117333 2.523010 14 H 3.472348 5.809222 3.870854 4.964809 4.320030 15 H 2.814948 5.148177 3.341759 4.758422 3.822095 16 H 2.160954 4.057989 3.398950 2.713792 4.935562 17 H 2.146402 3.922863 2.716016 2.842411 4.149462 18 H 1.112821 2.719475 2.142669 2.999676 3.690583 19 H 3.212477 0.974715 3.638639 2.278204 5.554728 20 H 2.041775 2.324969 1.016865 3.755395 2.351424 11 12 13 14 15 11 H 0.000000 12 H 3.061430 0.000000 13 H 2.461359 1.770026 0.000000 14 H 3.816726 2.485641 2.544743 0.000000 15 H 2.653215 3.069000 2.470902 1.760774 0.000000 16 H 4.134842 3.839535 4.332210 2.542934 2.479984 17 H 4.026546 2.686647 3.844371 2.486823 3.073251 18 H 2.523641 4.006584 4.106487 3.792671 2.627420 19 H 5.319890 6.066635 6.934758 6.542443 5.976820 20 H 2.465143 3.624972 4.187048 4.858382 4.148928 16 17 18 19 20 16 H 0.000000 17 H 1.763523 0.000000 18 H 2.457014 3.055114 0.000000 19 H 4.592824 4.479663 3.556841 0.000000 20 H 4.172461 3.615101 2.457086 3.243494 0.000000 Framework group C1[X(C6H11NO2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809469 0.141489 0.018237 2 6 0 1.657947 -1.329924 0.084054 3 6 0 2.497456 -0.118771 -0.332997 4 6 0 1.921786 1.169072 0.275058 5 6 0 0.427713 1.311980 -0.050536 6 6 0 -0.329556 0.042403 0.356224 7 8 0 -2.430031 -1.063780 0.138723 8 7 0 0.260677 -1.123606 -0.306916 9 8 0 -2.407563 1.148114 -0.284017 10 1 0 2.018842 -2.237644 -0.412720 11 1 0 1.769776 -1.486252 1.176356 12 1 0 2.488585 -0.046595 -1.428073 13 1 0 3.539001 -0.262702 -0.019912 14 1 0 2.471361 2.046268 -0.087162 15 1 0 2.055286 1.144664 1.366907 16 1 0 -0.008790 2.176945 0.458993 17 1 0 0.288336 1.465477 -1.127054 18 1 0 -0.283811 -0.048003 1.464423 19 1 0 -3.365147 -0.909867 -0.089178 20 1 0 -0.292688 -1.949215 -0.092043 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2396191 1.1321212 0.8859141 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.4098578903 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) 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) 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) = -440.470628301 A.U. after 11 cycles Convg = 0.5897D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000948599 RMS 0.000136693 Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.75D+00 RLast= 1.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00161 0.00451 0.00514 0.00937 0.01692 Eigenvalues --- 0.02227 0.03181 0.03903 0.04009 0.04247 Eigenvalues --- 0.04593 0.04752 0.05000 0.05146 0.05464 Eigenvalues --- 0.05838 0.06013 0.06381 0.07043 0.07907 Eigenvalues --- 0.07935 0.08016 0.08441 0.08670 0.08993 Eigenvalues --- 0.12022 0.12116 0.14524 0.16136 0.16523 Eigenvalues --- 0.17863 0.21382 0.22068 0.25841 0.26809 Eigenvalues --- 0.27219 0.27720 0.30251 0.32713 0.34222 Eigenvalues --- 0.34293 0.34303 0.34334 0.34402 0.34439 Eigenvalues --- 0.34536 0.34570 0.34680 0.35046 0.36050 Eigenvalues --- 0.43908 0.49513 0.71018 1.021401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.49693 -0.54464 -0.07812 0.19155 -0.04919 DIIS coeff's: -0.00843 -0.01636 0.01780 -0.00782 -0.00171 Cosine: 0.718 > 0.000 Length: 1.610 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00371087 RMS(Int)= 0.00002155 Iteration 2 RMS(Cart)= 0.00002036 RMS(Int)= 0.00001057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001057 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87474 0.00056 0.00166 0.00043 0.00209 2.87683 R2 2.57189 -0.00095 -0.00282 -0.00028 -0.00310 2.56880 R3 2.28522 0.00008 0.00062 -0.00021 0.00040 2.28562 R4 2.89418 0.00001 -0.00004 0.00011 0.00009 2.89427 R5 2.76946 0.00003 0.00031 -0.00017 0.00015 2.76961 R6 2.07094 0.00000 0.00007 -0.00006 0.00001 2.07095 R7 2.09587 0.00004 0.00021 -0.00004 0.00017 2.09603 R8 2.90285 -0.00004 0.00002 -0.00025 -0.00022 2.90263 R9 2.07395 0.00002 -0.00002 0.00009 0.00007 2.07402 R10 2.07315 0.00000 0.00004 -0.00004 0.00001 2.07316 R11 2.90224 -0.00001 0.00017 -0.00037 -0.00021 2.90204 R12 2.07243 -0.00001 0.00019 -0.00022 -0.00003 2.07239 R13 2.07917 0.00003 -0.00020 0.00029 0.00010 2.07927 R14 2.89735 -0.00001 -0.00040 0.00034 -0.00007 2.89728 R15 2.06864 -0.00002 0.00033 -0.00042 -0.00009 2.06855 R16 2.07171 -0.00001 -0.00017 0.00022 0.00006 2.07177 R17 2.76940 -0.00001 -0.00042 -0.00001 -0.00043 2.76898 R18 2.10293 -0.00001 0.00023 -0.00008 0.00015 2.10308 R19 1.84194 0.00092 0.00135 0.00036 0.00171 1.84365 R20 1.92160 0.00003 -0.00005 0.00007 0.00002 1.92162 A1 1.94574 -0.00006 0.00110 -0.00023 0.00085 1.94660 A2 2.20297 -0.00004 -0.00163 0.00022 -0.00142 2.20155 A3 2.13387 0.00010 0.00055 0.00001 0.00055 2.13441 A4 1.91627 0.00001 0.00008 -0.00004 0.00003 1.91630 A5 1.92951 0.00000 0.00031 -0.00020 0.00012 1.92962 A6 1.90116 -0.00000 -0.00010 0.00012 0.00002 1.90118 A7 1.88562 -0.00001 0.00005 -0.00008 -0.00002 1.88560 A8 1.95921 0.00001 0.00004 -0.00003 0.00001 1.95922 A9 1.87181 -0.00000 -0.00038 0.00022 -0.00016 1.87165 A10 1.92813 0.00001 -0.00019 -0.00007 -0.00029 1.92785 A11 1.89577 -0.00000 -0.00034 0.00048 0.00014 1.89592 A12 1.91659 0.00001 0.00015 -0.00008 0.00008 1.91667 A13 1.91432 0.00001 0.00012 0.00004 0.00017 1.91448 A14 1.93137 -0.00002 0.00027 -0.00036 -0.00008 1.93129 A15 1.87660 -0.00000 -0.00001 0.00000 -0.00001 1.87659 A16 1.93763 -0.00001 -0.00016 -0.00036 -0.00055 1.93708 A17 1.93055 -0.00000 0.00056 -0.00033 0.00024 1.93080 A18 1.90577 0.00001 -0.00026 0.00033 0.00007 1.90584 A19 1.92097 0.00001 0.00026 -0.00010 0.00017 1.92114 A20 1.90762 0.00000 -0.00027 0.00027 0.00000 1.90762 A21 1.85949 -0.00000 -0.00014 0.00023 0.00008 1.85958 A22 1.92538 0.00000 -0.00019 -0.00019 -0.00044 1.92494 A23 1.94203 -0.00001 0.00045 -0.00019 0.00028 1.94231 A24 1.92291 0.00004 0.00013 0.00010 0.00024 1.92316 A25 1.91119 0.00001 0.00024 0.00001 0.00027 1.91146 A26 1.88984 -0.00004 -0.00002 -0.00038 -0.00038 1.88945 A27 1.87102 0.00000 -0.00063 0.00066 0.00002 1.87104 A28 1.94724 -0.00003 0.00001 -0.00046 -0.00043 1.94681 A29 1.92101 -0.00000 0.00156 -0.00025 0.00133 1.92233 A30 1.84059 0.00000 -0.00110 0.00018 -0.00092 1.83967 A31 1.91756 0.00002 -0.00034 0.00024 -0.00014 1.91742 A32 1.88721 0.00000 -0.00038 0.00015 -0.00022 1.88699 A33 1.94919 0.00001 0.00021 0.00012 0.00033 1.94952 A34 1.85137 0.00005 -0.00055 0.00103 0.00047 1.85184 A35 1.95550 -0.00004 -0.00034 0.00015 -0.00020 1.95530 A36 1.92641 0.00001 0.00018 0.00004 0.00022 1.92663 A37 1.90837 0.00004 0.00073 0.00034 0.00108 1.90946 D1 2.93729 -0.00002 -0.01018 -0.00142 -0.01161 2.92568 D2 0.80382 -0.00002 -0.01083 -0.00125 -0.01206 0.79176 D3 -1.30108 -0.00003 -0.01126 -0.00137 -0.01263 -1.31371 D4 -0.24124 0.00000 -0.01056 -0.00152 -0.01209 -0.25334 D5 -2.37471 -0.00000 -0.01121 -0.00135 -0.01255 -2.38726 D6 1.80357 -0.00001 -0.01164 -0.00147 -0.01311 1.79046 D7 3.13662 -0.00001 -0.00267 -0.00011 -0.00278 3.13384 D8 0.03026 -0.00003 -0.00225 -0.00002 -0.00227 0.02799 D9 0.98386 0.00002 -0.00017 0.00050 0.00032 0.98418 D10 -1.11651 0.00001 0.00001 0.00019 0.00020 -1.11631 D11 3.11894 0.00001 0.00014 -0.00005 0.00009 3.11903 D12 3.06263 0.00001 0.00013 0.00026 0.00039 3.06302 D13 0.96226 -0.00000 0.00032 -0.00005 0.00027 0.96253 D14 -1.08548 -0.00000 0.00045 -0.00029 0.00015 -1.08532 D15 -1.16802 0.00001 -0.00021 0.00048 0.00027 -1.16775 D16 3.01479 -0.00001 -0.00002 0.00017 0.00015 3.01494 D17 0.96706 -0.00001 0.00010 -0.00007 0.00003 0.96709 D18 -1.07840 0.00001 -0.00038 0.00066 0.00029 -1.07811 D19 3.07357 -0.00002 -0.00122 0.00010 -0.00112 3.07246 D20 3.09926 0.00001 -0.00084 0.00097 0.00014 3.09940 D21 0.96805 -0.00002 -0.00168 0.00041 -0.00127 0.96678 D22 1.03898 0.00001 -0.00043 0.00077 0.00035 1.03933 D23 -1.09223 -0.00001 -0.00127 0.00021 -0.00106 -1.09329 D24 -0.92344 -0.00000 -0.00001 -0.00124 -0.00125 -0.92468 D25 -3.06131 -0.00000 -0.00062 -0.00063 -0.00125 -3.06256 D26 1.18095 -0.00000 -0.00062 -0.00092 -0.00154 1.17941 D27 1.16579 0.00000 -0.00048 -0.00067 -0.00114 1.16465 D28 -0.97208 0.00000 -0.00109 -0.00006 -0.00115 -0.97323 D29 -3.01301 0.00000 -0.00109 -0.00035 -0.00144 -3.01445 D30 -3.04983 -0.00001 -0.00025 -0.00086 -0.00110 -3.05093 D31 1.09549 -0.00001 -0.00087 -0.00025 -0.00111 1.09438 D32 -0.94544 -0.00001 -0.00086 -0.00053 -0.00140 -0.94684 D33 0.92244 0.00000 0.00085 0.00088 0.00172 0.92416 D34 3.04730 0.00001 0.00134 0.00063 0.00196 3.04925 D35 -1.16315 0.00003 0.00091 0.00140 0.00231 -1.16084 D36 3.06585 -0.00000 0.00164 0.00014 0.00177 3.06762 D37 -1.09247 0.00000 0.00213 -0.00011 0.00201 -1.09046 D38 0.98026 0.00002 0.00170 0.00066 0.00237 0.98263 D39 -1.18085 0.00000 0.00146 0.00052 0.00197 -1.17888 D40 0.94400 0.00000 0.00195 0.00027 0.00221 0.94621 D41 3.01674 0.00003 0.00152 0.00104 0.00257 3.01931 D42 -3.12004 -0.00002 -0.00311 0.00046 -0.00265 -3.12270 D43 -0.98459 -0.00003 -0.00137 0.00001 -0.00135 -0.98595 D44 1.14674 -0.00001 -0.00158 0.00041 -0.00117 1.14557 D45 1.02013 -0.00001 -0.00372 0.00082 -0.00290 1.01723 D46 -3.12761 -0.00002 -0.00198 0.00037 -0.00160 -3.12921 D47 -0.99627 -0.00000 -0.00218 0.00076 -0.00142 -0.99769 D48 -1.01452 0.00000 -0.00309 0.00024 -0.00286 -1.01738 D49 1.12092 -0.00000 -0.00135 -0.00022 -0.00156 1.11937 D50 -3.03092 0.00001 -0.00155 0.00018 -0.00138 -3.03230 D51 -3.05255 -0.00002 0.00186 -0.00139 0.00046 -3.05209 D52 -0.91107 -0.00001 0.00238 -0.00101 0.00137 -0.90970 D53 1.07971 0.00000 0.00103 -0.00082 0.00020 1.07991 D54 -3.06200 0.00001 0.00155 -0.00043 0.00111 -3.06089 D55 -1.01435 -0.00002 0.00161 -0.00125 0.00036 -1.01399 D56 1.12713 -0.00001 0.00212 -0.00086 0.00127 1.12840 Item Value Threshold Converged? Maximum Force 0.000949 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.025456 0.001800 NO RMS Displacement 0.003711 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.768861 0.000000 3 C 4.330338 1.531580 0.000000 4 C 3.879127 2.519824 1.536003 0.000000 5 C 2.526336 2.916977 2.531263 1.535692 0.000000 6 C 1.522355 2.430252 2.913900 2.518329 1.533174 7 O 1.359349 4.096230 5.037348 4.892161 3.719372 8 N 2.449661 1.465612 2.452386 2.890301 2.454397 9 O 1.209497 4.778445 5.069257 4.365225 2.850142 10 H 4.529787 1.095898 2.173845 3.476617 3.906235 11 H 4.100257 1.109173 2.162912 2.807823 3.337164 12 H 4.540227 2.150387 1.097525 2.167939 2.825607 13 H 5.365103 2.165312 1.097069 2.179832 3.486693 14 H 4.687330 3.476928 2.179168 1.096664 2.171885 15 H 4.213393 2.814484 2.163657 1.100303 2.164693 16 H 2.752250 3.900918 3.489442 2.185649 1.094630 17 H 2.733465 3.338583 2.830424 2.173103 1.096332 18 H 2.110982 2.705197 3.311664 2.784470 2.156459 19 H 1.880247 5.045148 5.920975 5.692794 4.395362 20 H 2.587621 2.054372 3.345855 3.842360 3.340228 6 7 8 9 10 6 C 0.000000 7 O 2.384202 0.000000 8 N 1.465279 2.725214 0.000000 9 O 2.439724 2.251102 3.509093 0.000000 10 H 3.361997 4.632168 2.084141 5.579131 0.000000 11 H 2.723267 4.349244 2.147004 5.150156 1.775294 12 H 3.336225 5.256726 2.716877 5.173752 2.460529 13 H 3.898458 6.023533 3.401774 6.119558 2.523166 14 H 3.472081 5.807746 3.871214 4.965400 4.320189 15 H 2.813434 5.148643 3.340620 4.754220 3.821233 16 H 2.161087 4.057672 3.398726 2.708862 4.935442 17 H 2.146106 3.917505 2.714642 2.848865 4.147549 18 H 1.112901 2.725471 2.142767 2.994897 3.690506 19 H 3.213874 0.975618 3.639242 2.277872 5.555973 20 H 2.042329 2.323771 1.016875 3.760170 2.351223 11 12 13 14 15 11 H 0.000000 12 H 3.061666 0.000000 13 H 2.461546 1.770053 0.000000 14 H 3.816183 2.486309 2.544359 0.000000 15 H 2.651852 3.069179 2.471301 1.760856 0.000000 16 H 4.135685 3.838256 4.332133 2.542446 2.480900 17 H 4.025578 2.684216 3.842865 2.487932 3.073478 18 H 2.523563 4.005991 4.105937 3.791214 2.624750 19 H 5.323232 6.065276 6.935579 6.542175 5.977197 20 H 2.465831 3.624921 4.187328 4.858869 4.148136 16 17 18 19 20 16 H 0.000000 17 H 1.763521 0.000000 18 H 2.457567 3.054920 0.000000 19 H 4.592203 4.477057 3.561219 0.000000 20 H 4.172947 3.613911 2.458530 3.245580 0.000000 Framework group C1[X(C6H11NO2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810557 0.140307 0.019158 2 6 0 1.659569 -1.328620 0.088381 3 6 0 2.497733 -0.117872 -0.332699 4 6 0 1.920620 1.170938 0.271631 5 6 0 0.426831 1.311132 -0.055922 6 6 0 -0.329120 0.042412 0.355795 7 8 0 -2.428007 -1.065684 0.129486 8 7 0 0.261974 -1.125201 -0.303242 9 8 0 -2.410335 1.148922 -0.273835 10 1 0 2.021430 -2.237652 -0.405289 11 1 0 1.771631 -1.481275 1.181268 12 1 0 2.488681 -0.049072 -1.428029 13 1 0 3.539487 -0.259556 -0.019274 14 1 0 2.469646 2.047799 -0.092177 15 1 0 2.052957 1.149292 1.363732 16 1 0 -0.011092 2.177931 0.449149 17 1 0 0.288006 1.459296 -1.133288 18 1 0 -0.282914 -0.043554 1.464408 19 1 0 -3.364978 -0.911457 -0.094408 20 1 0 -0.290405 -1.951037 -0.086663 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2407097 1.1322312 0.8855316 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.4174314489 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) 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) 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) = -440.470631780 A.U. after 9 cycles Convg = 0.6097D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000113241 RMS 0.000018836 Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 3.25D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00442 0.00511 0.00936 0.01690 Eigenvalues --- 0.02219 0.03184 0.03910 0.04010 0.04246 Eigenvalues --- 0.04596 0.04761 0.05008 0.05238 0.05482 Eigenvalues --- 0.05859 0.06049 0.06378 0.07043 0.07905 Eigenvalues --- 0.07917 0.08016 0.08483 0.08665 0.08996 Eigenvalues --- 0.12065 0.12139 0.14555 0.16125 0.16498 Eigenvalues --- 0.17873 0.21357 0.21881 0.25871 0.26809 Eigenvalues --- 0.27317 0.27690 0.28469 0.31812 0.33308 Eigenvalues --- 0.34299 0.34307 0.34338 0.34383 0.34430 Eigenvalues --- 0.34442 0.34545 0.34596 0.34691 0.35481 Eigenvalues --- 0.43923 0.45986 0.65859 1.021361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.140 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.00562 0.07627 -0.20763 0.14051 0.03676 DIIS coeff's: -0.03000 -0.01838 -0.00228 -0.00086 Cosine: 0.537 > 0.500 Length: 1.923 GDIIS step was calculated using 9 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00034808 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87683 0.00009 0.00012 0.00024 0.00036 2.87719 R2 2.56880 0.00002 -0.00009 0.00007 -0.00002 2.56878 R3 2.28562 -0.00002 -0.00001 -0.00005 -0.00006 2.28556 R4 2.89427 0.00000 -0.00006 0.00006 0.00001 2.89427 R5 2.76961 0.00000 -0.00004 0.00004 0.00000 2.76961 R6 2.07095 0.00000 0.00000 -0.00000 0.00000 2.07095 R7 2.09603 -0.00001 -0.00004 0.00001 -0.00003 2.09600 R8 2.90263 0.00002 0.00004 0.00005 0.00009 2.90271 R9 2.07402 -0.00001 -0.00001 -0.00000 -0.00002 2.07400 R10 2.07316 0.00001 0.00000 0.00002 0.00002 2.07318 R11 2.90204 0.00003 0.00007 0.00004 0.00011 2.90215 R12 2.07239 0.00000 -0.00005 0.00005 -0.00000 2.07239 R13 2.07927 -0.00000 0.00005 -0.00004 0.00001 2.07928 R14 2.89728 0.00004 0.00003 0.00011 0.00014 2.89742 R15 2.06855 -0.00002 -0.00008 0.00002 -0.00006 2.06849 R16 2.07177 -0.00000 0.00009 -0.00010 -0.00001 2.07176 R17 2.76898 -0.00002 -0.00005 0.00001 -0.00005 2.76893 R18 2.10308 -0.00002 -0.00005 -0.00004 -0.00009 2.10299 R19 1.84365 0.00011 0.00013 0.00010 0.00023 1.84388 R20 1.92162 -0.00001 -0.00002 -0.00000 -0.00002 1.92159 A1 1.94660 -0.00006 -0.00018 -0.00011 -0.00030 1.94630 A2 2.20155 -0.00000 0.00001 0.00009 0.00008 2.20163 A3 2.13441 0.00006 0.00020 0.00002 0.00021 2.13463 A4 1.91630 0.00001 0.00000 0.00012 0.00012 1.91643 A5 1.92962 -0.00000 0.00003 -0.00008 -0.00006 1.92957 A6 1.90118 -0.00002 -0.00008 -0.00008 -0.00016 1.90102 A7 1.88560 0.00000 -0.00001 -0.00001 -0.00001 1.88559 A8 1.95922 0.00001 -0.00001 0.00008 0.00007 1.95929 A9 1.87165 0.00001 0.00007 -0.00004 0.00003 1.87168 A10 1.92785 0.00001 0.00001 0.00014 0.00015 1.92800 A11 1.89592 -0.00000 -0.00005 -0.00002 -0.00007 1.89585 A12 1.91667 -0.00001 -0.00007 0.00003 -0.00003 1.91664 A13 1.91448 -0.00001 0.00002 -0.00014 -0.00012 1.91436 A14 1.93129 0.00001 0.00007 0.00002 0.00009 1.93139 A15 1.87659 0.00000 0.00001 -0.00004 -0.00003 1.87656 A16 1.93708 -0.00001 0.00001 0.00010 0.00010 1.93719 A17 1.93080 0.00000 0.00004 -0.00004 -0.00000 1.93079 A18 1.90584 -0.00000 -0.00009 -0.00003 -0.00012 1.90573 A19 1.92114 0.00002 0.00012 0.00002 0.00015 1.92129 A20 1.90762 -0.00000 -0.00009 -0.00001 -0.00010 1.90752 A21 1.85958 -0.00000 0.00002 -0.00005 -0.00004 1.85954 A22 1.92494 0.00001 -0.00001 0.00016 0.00014 1.92508 A23 1.94231 0.00002 0.00017 0.00001 0.00018 1.94249 A24 1.92316 -0.00001 -0.00007 -0.00006 -0.00013 1.92302 A25 1.91146 -0.00001 -0.00000 -0.00012 -0.00012 1.91134 A26 1.88945 -0.00001 -0.00020 -0.00003 -0.00023 1.88923 A27 1.87104 0.00001 0.00011 0.00004 0.00015 1.87119 A28 1.94681 0.00000 -0.00011 0.00002 -0.00009 1.94672 A29 1.92233 -0.00000 -0.00023 0.00001 -0.00022 1.92212 A30 1.83967 0.00000 0.00011 0.00002 0.00013 1.83980 A31 1.91742 -0.00001 -0.00002 0.00003 0.00001 1.91743 A32 1.88699 -0.00000 0.00022 -0.00014 0.00008 1.88708 A33 1.94952 0.00001 0.00004 0.00006 0.00010 1.94962 A34 1.85184 0.00001 -0.00009 0.00021 0.00012 1.85196 A35 1.95530 0.00002 0.00002 0.00010 0.00012 1.95541 A36 1.92663 0.00001 -0.00007 0.00009 0.00002 1.92665 A37 1.90946 -0.00002 -0.00012 -0.00003 -0.00015 1.90930 D1 2.92568 0.00000 0.00088 -0.00006 0.00082 2.92650 D2 0.79176 0.00001 0.00113 -0.00012 0.00102 0.79278 D3 -1.31371 0.00000 0.00114 -0.00020 0.00095 -1.31277 D4 -0.25334 -0.00000 0.00092 -0.00010 0.00081 -0.25252 D5 -2.38726 0.00000 0.00117 -0.00016 0.00102 -2.38624 D6 1.79046 -0.00001 0.00118 -0.00024 0.00094 1.79140 D7 3.13384 0.00000 0.00005 0.00017 0.00021 3.13405 D8 0.02799 0.00001 0.00002 0.00020 0.00022 0.02822 D9 0.98418 -0.00001 -0.00002 -0.00036 -0.00038 0.98380 D10 -1.11631 -0.00000 -0.00003 -0.00026 -0.00028 -1.11659 D11 3.11903 0.00000 0.00003 -0.00021 -0.00018 3.11884 D12 3.06302 -0.00001 -0.00001 -0.00034 -0.00035 3.06266 D13 0.96253 0.00000 -0.00001 -0.00024 -0.00025 0.96227 D14 -1.08532 0.00001 0.00004 -0.00019 -0.00016 -1.08548 D15 -1.16775 -0.00001 0.00004 -0.00049 -0.00045 -1.16820 D16 3.01494 -0.00000 0.00004 -0.00039 -0.00035 3.01460 D17 0.96709 0.00000 0.00009 -0.00034 -0.00025 0.96685 D18 -1.07811 0.00000 -0.00006 0.00020 0.00015 -1.07797 D19 3.07246 0.00001 0.00014 0.00011 0.00025 3.07270 D20 3.09940 0.00000 -0.00009 0.00023 0.00015 3.09955 D21 0.96678 0.00001 0.00011 0.00014 0.00025 0.96703 D22 1.03933 -0.00001 -0.00016 0.00024 0.00008 1.03941 D23 -1.09329 -0.00000 0.00003 0.00015 0.00018 -1.09311 D24 -0.92468 0.00001 0.00005 0.00046 0.00051 -0.92417 D25 -3.06256 0.00000 -0.00014 0.00039 0.00025 -3.06231 D26 1.17941 0.00000 -0.00013 0.00050 0.00037 1.17978 D27 1.16465 0.00001 0.00001 0.00044 0.00044 1.16509 D28 -0.97323 -0.00001 -0.00018 0.00036 0.00018 -0.97305 D29 -3.01445 -0.00000 -0.00017 0.00047 0.00030 -3.01414 D30 -3.05093 0.00001 0.00008 0.00031 0.00039 -3.05054 D31 1.09438 -0.00000 -0.00011 0.00023 0.00012 1.09450 D32 -0.94684 -0.00000 -0.00010 0.00034 0.00025 -0.94659 D33 0.92416 -0.00001 -0.00003 -0.00038 -0.00042 0.92374 D34 3.04925 -0.00001 0.00008 -0.00042 -0.00035 3.04890 D35 -1.16084 0.00000 0.00027 -0.00041 -0.00014 -1.16098 D36 3.06762 -0.00001 0.00010 -0.00035 -0.00024 3.06738 D37 -1.09046 -0.00001 0.00021 -0.00039 -0.00018 -1.09064 D38 0.98263 0.00001 0.00041 -0.00037 0.00004 0.98266 D39 -1.17888 -0.00000 0.00014 -0.00040 -0.00027 -1.17915 D40 0.94621 -0.00000 0.00025 -0.00045 -0.00020 0.94601 D41 3.01931 0.00001 0.00044 -0.00043 0.00001 3.01932 D42 -3.12270 0.00002 0.00036 0.00020 0.00055 -3.12214 D43 -0.98595 0.00001 -0.00002 0.00024 0.00022 -0.98572 D44 1.14557 0.00001 0.00015 0.00025 0.00040 1.14597 D45 1.01723 -0.00000 0.00015 0.00017 0.00031 1.01754 D46 -3.12921 -0.00001 -0.00023 0.00021 -0.00002 -3.12922 D47 -0.99769 -0.00001 -0.00005 0.00021 0.00016 -0.99753 D48 -1.01738 0.00000 0.00013 0.00020 0.00033 -1.01705 D49 1.11937 -0.00001 -0.00025 0.00025 0.00000 1.11937 D50 -3.03230 -0.00000 -0.00007 0.00025 0.00018 -3.03212 D51 -3.05209 -0.00001 -0.00023 -0.00013 -0.00036 -3.05245 D52 -0.90970 -0.00000 -0.00039 0.00002 -0.00037 -0.91007 D53 1.07991 -0.00001 0.00008 -0.00018 -0.00011 1.07980 D54 -3.06089 0.00000 -0.00008 -0.00003 -0.00011 -3.06100 D55 -1.01399 -0.00000 -0.00021 -0.00007 -0.00028 -1.01427 D56 1.12840 0.00000 -0.00037 0.00009 -0.00028 1.12811 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002311 0.001800 NO RMS Displacement 0.000348 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.768975 0.000000 3 C 4.330530 1.531584 0.000000 4 C 3.879433 2.520000 1.536050 0.000000 5 C 2.526474 2.917066 2.531439 1.535750 0.000000 6 C 1.522546 2.430329 2.914065 2.518560 1.533247 7 O 1.359340 4.096245 5.037503 4.892320 3.719438 8 N 2.449614 1.465615 2.452498 2.890428 2.454445 9 O 1.209466 4.778368 5.069227 4.365459 2.850218 10 H 4.529770 1.095899 2.173809 3.476724 3.906277 11 H 4.100666 1.109157 2.162785 2.808096 3.337324 12 H 4.540414 2.150333 1.097515 2.167883 2.825900 13 H 5.365310 2.165301 1.097081 2.179951 3.486883 14 H 4.687622 3.477052 2.179207 1.096662 2.172043 15 H 4.213923 2.814772 2.163615 1.100309 2.164671 16 H 2.752353 3.900977 3.489628 2.185805 1.094596 17 H 2.733189 3.338494 2.830564 2.173053 1.096327 18 H 2.111211 2.705486 3.311990 2.784969 2.156550 19 H 1.880410 5.045183 5.921214 5.693186 4.395687 20 H 2.587492 2.054381 3.345945 3.842467 3.340209 6 7 8 9 10 6 C 0.000000 7 O 2.384117 0.000000 8 N 1.465254 2.725253 0.000000 9 O 2.439923 2.251199 3.508790 0.000000 10 H 3.362038 4.632197 2.084134 5.578796 0.000000 11 H 2.723465 4.349285 2.147044 5.150588 1.775302 12 H 3.336491 5.257100 2.717081 5.173523 2.460328 13 H 3.898592 6.023606 3.401850 6.119619 2.523160 14 H 3.472336 5.807945 3.871313 4.965598 4.320205 15 H 2.813725 5.148833 3.340833 4.754882 3.821507 16 H 2.161037 4.057538 3.398673 2.709257 4.935459 17 H 2.145996 3.917501 2.714501 2.848203 4.147372 18 H 1.112852 2.724989 2.142776 2.995468 3.690780 19 H 3.214045 0.975741 3.639238 2.278207 5.555876 20 H 2.042192 2.323692 1.016863 3.759850 2.351314 11 12 13 14 15 11 H 0.000000 12 H 3.061510 0.000000 13 H 2.461286 1.770035 0.000000 14 H 3.816416 2.486172 2.544532 0.000000 15 H 2.652296 3.069071 2.471244 1.760833 0.000000 16 H 4.135844 3.838562 4.332360 2.542825 2.480936 17 H 4.025567 2.684521 3.843082 2.488008 3.073399 18 H 2.524055 4.006346 4.106243 3.791743 2.625405 19 H 5.323429 6.065632 6.935762 6.542610 5.977726 20 H 2.465833 3.625133 4.187365 4.858953 4.148338 16 17 18 19 20 16 H 0.000000 17 H 1.763585 0.000000 18 H 2.457503 3.054844 0.000000 19 H 4.592470 4.477177 3.561163 0.000000 20 H 4.172785 3.613735 2.458327 3.245391 0.000000 Framework group C1[X(C6H11NO2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810679 0.140401 0.019041 2 6 0 1.659482 -1.328751 0.087927 3 6 0 2.497800 -0.117960 -0.332737 4 6 0 1.920835 1.170912 0.271721 5 6 0 0.426889 1.311223 -0.055336 6 6 0 -0.329145 0.042365 0.356071 7 8 0 -2.428079 -1.065534 0.130135 8 7 0 0.261821 -1.125075 -0.303333 9 8 0 -2.410233 1.148890 -0.274718 10 1 0 2.021173 -2.237600 -0.406205 11 1 0 1.771836 -1.481810 1.180712 12 1 0 2.488795 -0.048902 -1.428040 13 1 0 3.539538 -0.259915 -0.019341 14 1 0 2.469918 2.047738 -0.092078 15 1 0 2.053417 1.149134 1.363796 16 1 0 -0.011037 2.177794 0.450050 17 1 0 0.287863 1.459507 -1.132655 18 1 0 -0.283083 -0.043910 1.464618 19 1 0 -3.365129 -0.911646 -0.094198 20 1 0 -0.290630 -1.950858 -0.086789 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2405133 1.1321540 0.8855077 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.4065381028 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) 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) SCF Done: E(RB+HF-LYP) = -440.470631909 A.U. after 7 cycles Convg = 0.5902D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000021429 RMS 0.000003986 Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 3.15D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00139 0.00452 0.00515 0.00922 0.01691 Eigenvalues --- 0.02204 0.03187 0.03880 0.04133 0.04388 Eigenvalues --- 0.04628 0.04691 0.04974 0.05216 0.05502 Eigenvalues --- 0.05857 0.06134 0.06385 0.07029 0.07879 Eigenvalues --- 0.07949 0.08009 0.08358 0.08635 0.08977 Eigenvalues --- 0.12094 0.12242 0.14565 0.16021 0.16470 Eigenvalues --- 0.17972 0.21355 0.21686 0.24685 0.26126 Eigenvalues --- 0.26942 0.27517 0.27997 0.31657 0.33366 Eigenvalues --- 0.34275 0.34307 0.34328 0.34345 0.34424 Eigenvalues --- 0.34447 0.34546 0.34658 0.34808 0.36439 Eigenvalues --- 0.43877 0.45971 0.65563 1.020441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.235 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.99600 0.04085 -0.06279 0.02306 0.00623 DIIS coeff's: -0.00337 -0.00074 -0.00009 0.00142 -0.00057 Cosine: 0.626 > 0.500 Length: 1.457 GDIIS step was calculated using 10 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00018749 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87719 0.00001 0.00002 0.00004 0.00006 2.87726 R2 2.56878 0.00002 0.00005 0.00001 0.00005 2.56883 R3 2.28556 -0.00000 -0.00003 0.00001 -0.00002 2.28554 R4 2.89427 -0.00000 -0.00001 -0.00001 -0.00001 2.89426 R5 2.76961 -0.00002 -0.00002 -0.00002 -0.00004 2.76958 R6 2.07095 -0.00000 -0.00000 -0.00000 -0.00000 2.07095 R7 2.09600 -0.00000 -0.00000 -0.00000 -0.00000 2.09600 R8 2.90271 -0.00000 -0.00001 0.00001 -0.00000 2.90271 R9 2.07400 0.00000 0.00000 0.00000 0.00001 2.07401 R10 2.07318 -0.00000 -0.00000 -0.00001 -0.00001 2.07318 R11 2.90215 -0.00001 -0.00002 0.00000 -0.00002 2.90213 R12 2.07239 -0.00000 -0.00001 0.00001 -0.00000 2.07239 R13 2.07928 0.00000 0.00002 -0.00002 0.00000 2.07928 R14 2.89742 0.00000 0.00000 0.00002 0.00002 2.89743 R15 2.06849 0.00000 -0.00002 0.00002 0.00000 2.06849 R16 2.07176 0.00000 0.00001 -0.00002 -0.00000 2.07175 R17 2.76893 -0.00001 0.00002 -0.00002 -0.00000 2.76893 R18 2.10299 -0.00000 -0.00001 -0.00001 -0.00002 2.10296 R19 1.84388 0.00000 0.00003 -0.00001 0.00001 1.84390 R20 1.92159 -0.00000 0.00000 -0.00001 -0.00001 1.92159 A1 1.94630 -0.00001 -0.00007 -0.00001 -0.00008 1.94622 A2 2.20163 -0.00001 0.00006 -0.00004 0.00002 2.20166 A3 2.13463 0.00002 0.00001 0.00004 0.00006 2.13469 A4 1.91643 -0.00000 -0.00001 -0.00001 -0.00002 1.91640 A5 1.92957 -0.00000 -0.00001 -0.00002 -0.00003 1.92954 A6 1.90102 0.00000 0.00000 0.00001 0.00002 1.90103 A7 1.88559 0.00000 -0.00001 0.00002 0.00000 1.88559 A8 1.95929 0.00000 0.00000 0.00000 0.00001 1.95930 A9 1.87168 0.00000 0.00002 0.00000 0.00002 1.87170 A10 1.92800 0.00000 -0.00000 -0.00000 -0.00001 1.92800 A11 1.89585 0.00000 0.00003 0.00000 0.00003 1.89588 A12 1.91664 -0.00000 -0.00001 -0.00002 -0.00003 1.91661 A13 1.91436 -0.00000 0.00000 0.00001 0.00001 1.91437 A14 1.93139 -0.00000 -0.00001 0.00000 -0.00001 1.93138 A15 1.87656 0.00000 0.00000 0.00001 0.00001 1.87657 A16 1.93719 -0.00000 -0.00002 -0.00003 -0.00004 1.93715 A17 1.93079 0.00000 -0.00002 -0.00001 -0.00003 1.93077 A18 1.90573 0.00000 0.00002 0.00002 0.00004 1.90576 A19 1.92129 -0.00000 -0.00001 -0.00001 -0.00001 1.92128 A20 1.90752 0.00000 0.00001 0.00002 0.00004 1.90755 A21 1.85954 -0.00000 0.00001 0.00000 0.00001 1.85955 A22 1.92508 -0.00000 -0.00000 -0.00001 -0.00001 1.92507 A23 1.94249 0.00000 -0.00001 0.00000 -0.00001 1.94248 A24 1.92302 0.00000 0.00001 -0.00001 0.00001 1.92303 A25 1.91134 0.00000 -0.00000 -0.00002 -0.00002 1.91132 A26 1.88923 0.00000 -0.00003 0.00003 0.00001 1.88923 A27 1.87119 0.00000 0.00003 0.00000 0.00003 1.87122 A28 1.94672 -0.00001 -0.00003 -0.00003 -0.00006 1.94666 A29 1.92212 0.00000 -0.00010 0.00005 -0.00005 1.92207 A30 1.83980 0.00000 0.00006 -0.00002 0.00004 1.83984 A31 1.91743 0.00000 0.00002 -0.00000 0.00002 1.91745 A32 1.88708 0.00000 0.00005 -0.00002 0.00003 1.88711 A33 1.94962 0.00000 0.00001 0.00002 0.00003 1.94965 A34 1.85196 0.00000 -0.00000 0.00002 0.00002 1.85198 A35 1.95541 0.00000 -0.00000 0.00002 0.00002 1.95543 A36 1.92665 -0.00000 -0.00002 -0.00000 -0.00002 1.92663 A37 1.90930 0.00000 -0.00002 -0.00001 -0.00002 1.90928 D1 2.92650 0.00000 0.00051 0.00004 0.00055 2.92705 D2 0.79278 0.00000 0.00058 0.00003 0.00061 0.79339 D3 -1.31277 0.00000 0.00059 -0.00001 0.00058 -1.31219 D4 -0.25252 0.00000 0.00054 0.00003 0.00057 -0.25195 D5 -2.38624 0.00000 0.00060 0.00002 0.00063 -2.38562 D6 1.79140 -0.00000 0.00061 -0.00001 0.00060 1.79200 D7 3.13405 0.00000 0.00009 0.00007 0.00016 3.13421 D8 0.02822 0.00000 0.00007 0.00008 0.00015 0.02836 D9 0.98380 0.00000 0.00005 0.00003 0.00008 0.98388 D10 -1.11659 0.00000 0.00003 0.00002 0.00005 -1.11654 D11 3.11884 0.00000 0.00002 0.00002 0.00004 3.11888 D12 3.06266 0.00000 0.00003 0.00003 0.00005 3.06272 D13 0.96227 -0.00000 0.00001 0.00002 0.00003 0.96230 D14 -1.08548 -0.00000 0.00000 0.00002 0.00002 -1.08546 D15 -1.16820 0.00000 0.00005 0.00003 0.00007 -1.16812 D16 3.01460 0.00000 0.00003 0.00002 0.00005 3.01464 D17 0.96685 0.00000 0.00002 0.00002 0.00004 0.96688 D18 -1.07797 -0.00000 0.00001 0.00000 0.00002 -1.07795 D19 3.07270 -0.00000 0.00005 -0.00000 0.00005 3.07275 D20 3.09955 0.00000 0.00003 0.00003 0.00006 3.09961 D21 0.96703 0.00000 0.00007 0.00002 0.00009 0.96712 D22 1.03941 0.00000 0.00002 0.00001 0.00003 1.03943 D23 -1.09311 -0.00000 0.00005 0.00001 0.00006 -1.09305 D24 -0.92417 -0.00000 -0.00006 -0.00006 -0.00012 -0.92429 D25 -3.06231 -0.00000 -0.00003 -0.00002 -0.00005 -3.06237 D26 1.17978 -0.00000 -0.00004 -0.00003 -0.00007 1.17971 D27 1.16509 -0.00000 -0.00003 -0.00005 -0.00008 1.16501 D28 -0.97305 0.00000 0.00000 -0.00002 -0.00002 -0.97306 D29 -3.01414 0.00000 -0.00001 -0.00002 -0.00003 -3.01418 D30 -3.05054 -0.00000 -0.00003 -0.00003 -0.00007 -3.05061 D31 1.09450 0.00000 -0.00001 0.00000 -0.00000 1.09450 D32 -0.94659 0.00000 -0.00002 -0.00001 -0.00002 -0.94661 D33 0.92374 0.00000 0.00002 0.00003 0.00006 0.92380 D34 3.04890 -0.00000 0.00001 0.00000 0.00001 3.04892 D35 -1.16098 0.00000 0.00005 0.00000 0.00005 -1.16092 D36 3.06738 -0.00000 -0.00001 -0.00000 -0.00002 3.06736 D37 -1.09064 -0.00000 -0.00002 -0.00003 -0.00006 -1.09070 D38 0.98266 -0.00000 0.00002 -0.00004 -0.00002 0.98264 D39 -1.17915 -0.00000 0.00000 0.00001 0.00001 -1.17914 D40 0.94601 -0.00000 -0.00001 -0.00002 -0.00003 0.94599 D41 3.01932 -0.00000 0.00003 -0.00002 0.00001 3.01933 D42 -3.12214 -0.00000 0.00015 -0.00004 0.00012 -3.12203 D43 -0.98572 -0.00000 0.00002 0.00000 0.00002 -0.98570 D44 1.14597 0.00000 0.00007 0.00001 0.00009 1.14606 D45 1.01754 -0.00000 0.00017 -0.00002 0.00015 1.01769 D46 -3.12922 0.00000 0.00003 0.00002 0.00005 -3.12917 D47 -0.99753 0.00000 0.00009 0.00003 0.00012 -0.99741 D48 -1.01705 -0.00000 0.00015 -0.00003 0.00012 -1.01693 D49 1.11937 -0.00000 0.00001 0.00001 0.00002 1.11939 D50 -3.03212 0.00000 0.00007 0.00002 0.00009 -3.03203 D51 -3.05245 -0.00000 -0.00013 -0.00002 -0.00015 -3.05261 D52 -0.91007 -0.00000 -0.00017 -0.00002 -0.00019 -0.91026 D53 1.07980 0.00000 -0.00004 -0.00002 -0.00005 1.07975 D54 -3.06100 0.00000 -0.00007 -0.00001 -0.00009 -3.06109 D55 -1.01427 0.00000 -0.00012 -0.00001 -0.00012 -1.01439 D56 1.12811 -0.00000 -0.00015 0.00000 -0.00015 1.12796 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.000187 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.5225 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3593 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2095 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5316 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4656 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0959 -DE/DX = 0.0 ! ! R7 R(2,11) 1.1092 -DE/DX = 0.0 ! ! R8 R(3,4) 1.536 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0975 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5357 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0967 -DE/DX = 0.0 ! ! R13 R(4,15) 1.1003 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5332 -DE/DX = 0.0 ! ! R15 R(5,16) 1.0946 -DE/DX = 0.0 ! ! R16 R(5,17) 1.0963 -DE/DX = 0.0 ! ! R17 R(6,8) 1.4653 -DE/DX = 0.0 ! ! R18 R(6,18) 1.1129 -DE/DX = 0.0 ! ! R19 R(7,19) 0.9757 -DE/DX = 0.0 ! ! R20 R(8,20) 1.0169 -DE/DX = 0.0 ! ! A1 A(6,1,7) 111.5149 -DE/DX = 0.0 ! ! A2 A(6,1,9) 126.1442 -DE/DX = 0.0 ! ! A3 A(7,1,9) 122.3052 -DE/DX = 0.0 ! ! A4 A(3,2,8) 109.8032 -DE/DX = 0.0 ! ! A5 A(3,2,10) 110.5562 -DE/DX = 0.0 ! ! A6 A(3,2,11) 108.9203 -DE/DX = 0.0 ! ! A7 A(8,2,10) 108.0362 -DE/DX = 0.0 ! ! A8 A(8,2,11) 112.2592 -DE/DX = 0.0 ! ! A9 A(10,2,11) 107.2393 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.4664 -DE/DX = 0.0 ! ! A11 A(2,3,12) 108.6241 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.8153 -DE/DX = 0.0 ! ! A13 A(4,3,12) 109.6847 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.6603 -DE/DX = 0.0 ! ! A15 A(12,3,13) 107.5189 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.9927 -DE/DX = 0.0 ! ! A17 A(3,4,14) 110.6264 -DE/DX = 0.0 ! ! A18 A(3,4,15) 109.19 -DE/DX = 0.0 ! ! A19 A(5,4,14) 110.0818 -DE/DX = 0.0 ! ! A20 A(5,4,15) 109.2926 -DE/DX = 0.0 ! ! A21 A(14,4,15) 106.5436 -DE/DX = 0.0 ! ! A22 A(4,5,6) 110.299 -DE/DX = 0.0 ! ! A23 A(4,5,16) 111.2964 -DE/DX = 0.0 ! ! A24 A(4,5,17) 110.181 -DE/DX = 0.0 ! ! A25 A(6,5,16) 109.5117 -DE/DX = 0.0 ! ! A26 A(6,5,17) 108.2446 -DE/DX = 0.0 ! ! A27 A(16,5,17) 107.211 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.5387 -DE/DX = 0.0 ! ! A29 A(1,6,8) 110.1293 -DE/DX = 0.0 ! ! A30 A(1,6,18) 105.4128 -DE/DX = 0.0 ! ! A31 A(5,6,8) 109.8606 -DE/DX = 0.0 ! ! A32 A(5,6,18) 108.1216 -DE/DX = 0.0 ! ! A33 A(8,6,18) 111.7048 -DE/DX = 0.0 ! ! A34 A(1,7,19) 106.1096 -DE/DX = 0.0 ! ! A35 A(2,8,6) 112.0369 -DE/DX = 0.0 ! ! A36 A(2,8,20) 110.3891 -DE/DX = 0.0 ! ! A37 A(6,8,20) 109.3949 -DE/DX = 0.0 ! ! D1 D(7,1,6,5) 167.676 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) 45.4228 -DE/DX = 0.0 ! ! D3 D(7,1,6,18) -75.216 -DE/DX = 0.0 ! ! D4 D(9,1,6,5) -14.4685 -DE/DX = 0.0 ! ! D5 D(9,1,6,8) -136.7217 -DE/DX = 0.0 ! ! D6 D(9,1,6,18) 102.6396 -DE/DX = 0.0 ! ! D7 D(6,1,7,19) 179.5678 -DE/DX = 0.0 ! ! D8 D(9,1,7,19) 1.6166 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 56.3675 -DE/DX = 0.0 ! ! D10 D(8,2,3,12) -63.9759 -DE/DX = 0.0 ! ! D11 D(8,2,3,13) 178.6965 -DE/DX = 0.0 ! ! D12 D(10,2,3,4) 175.4776 -DE/DX = 0.0 ! ! D13 D(10,2,3,12) 55.1342 -DE/DX = 0.0 ! ! D14 D(10,2,3,13) -62.1934 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) -66.9328 -DE/DX = 0.0 ! ! D16 D(11,2,3,12) 172.7238 -DE/DX = 0.0 ! ! D17 D(11,2,3,13) 55.3961 -DE/DX = 0.0 ! ! D18 D(3,2,8,6) -61.7629 -DE/DX = 0.0 ! ! D19 D(3,2,8,20) 176.0529 -DE/DX = 0.0 ! ! D20 D(10,2,8,6) 177.5912 -DE/DX = 0.0 ! ! D21 D(10,2,8,20) 55.407 -DE/DX = 0.0 ! ! D22 D(11,2,8,6) 59.5537 -DE/DX = 0.0 ! ! D23 D(11,2,8,20) -62.6305 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -52.9511 -DE/DX = 0.0 ! ! D25 D(2,3,4,14) -175.4575 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 67.5963 -DE/DX = 0.0 ! ! D27 D(12,3,4,5) 66.7548 -DE/DX = 0.0 ! ! D28 D(12,3,4,14) -55.7516 -DE/DX = 0.0 ! ! D29 D(12,3,4,15) -172.6977 -DE/DX = 0.0 ! ! D30 D(13,3,4,5) -174.7831 -DE/DX = 0.0 ! ! D31 D(13,3,4,14) 62.7105 -DE/DX = 0.0 ! ! D32 D(13,3,4,15) -54.2356 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 52.9264 -DE/DX = 0.0 ! ! D34 D(3,4,5,16) 174.6893 -DE/DX = 0.0 ! ! D35 D(3,4,5,17) -66.519 -DE/DX = 0.0 ! ! D36 D(14,4,5,6) 175.7479 -DE/DX = 0.0 ! ! D37 D(14,4,5,16) -62.4892 -DE/DX = 0.0 ! ! D38 D(14,4,5,17) 56.3025 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -67.5603 -DE/DX = 0.0 ! ! D40 D(15,4,5,16) 54.2026 -DE/DX = 0.0 ! ! D41 D(15,4,5,17) 172.9943 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) -178.8855 -DE/DX = 0.0 ! ! D43 D(4,5,6,8) -56.4778 -DE/DX = 0.0 ! ! D44 D(4,5,6,18) 65.6594 -DE/DX = 0.0 ! ! D45 D(16,5,6,1) 58.3009 -DE/DX = 0.0 ! ! D46 D(16,5,6,8) -179.2913 -DE/DX = 0.0 ! ! D47 D(16,5,6,18) -57.1542 -DE/DX = 0.0 ! ! D48 D(17,5,6,1) -58.2726 -DE/DX = 0.0 ! ! D49 D(17,5,6,8) 64.1351 -DE/DX = 0.0 ! ! D50 D(17,5,6,18) -173.7278 -DE/DX = 0.0 ! ! D51 D(1,6,8,2) -174.8928 -DE/DX = 0.0 ! ! D52 D(1,6,8,20) -52.1432 -DE/DX = 0.0 ! ! D53 D(5,6,8,2) 61.868 -DE/DX = 0.0 ! ! D54 D(5,6,8,20) -175.3824 -DE/DX = 0.0 ! ! D55 D(18,6,8,2) -58.1135 -DE/DX = 0.0 ! ! D56 D(18,6,8,20) 64.6361 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.768975 0.000000 3 C 4.330530 1.531584 0.000000 4 C 3.879433 2.520000 1.536050 0.000000 5 C 2.526474 2.917066 2.531439 1.535750 0.000000 6 C 1.522546 2.430329 2.914065 2.518560 1.533247 7 O 1.359340 4.096245 5.037503 4.892320 3.719438 8 N 2.449614 1.465615 2.452498 2.890428 2.454445 9 O 1.209466 4.778368 5.069227 4.365459 2.850218 10 H 4.529770 1.095899 2.173809 3.476724 3.906277 11 H 4.100666 1.109157 2.162785 2.808096 3.337324 12 H 4.540414 2.150333 1.097515 2.167883 2.825900 13 H 5.365310 2.165301 1.097081 2.179951 3.486883 14 H 4.687622 3.477052 2.179207 1.096662 2.172043 15 H 4.213923 2.814772 2.163615 1.100309 2.164671 16 H 2.752353 3.900977 3.489628 2.185805 1.094596 17 H 2.733189 3.338494 2.830564 2.173053 1.096327 18 H 2.111211 2.705486 3.311990 2.784969 2.156550 19 H 1.880410 5.045183 5.921214 5.693186 4.395687 20 H 2.587492 2.054381 3.345945 3.842467 3.340209 6 7 8 9 10 6 C 0.000000 7 O 2.384117 0.000000 8 N 1.465254 2.725253 0.000000 9 O 2.439923 2.251199 3.508790 0.000000 10 H 3.362038 4.632197 2.084134 5.578796 0.000000 11 H 2.723465 4.349285 2.147044 5.150588 1.775302 12 H 3.336491 5.257100 2.717081 5.173523 2.460328 13 H 3.898592 6.023606 3.401850 6.119619 2.523160 14 H 3.472336 5.807945 3.871313 4.965598 4.320205 15 H 2.813725 5.148833 3.340833 4.754882 3.821507 16 H 2.161037 4.057538 3.398673 2.709257 4.935459 17 H 2.145996 3.917501 2.714501 2.848203 4.147372 18 H 1.112852 2.724989 2.142776 2.995468 3.690780 19 H 3.214045 0.975741 3.639238 2.278207 5.555876 20 H 2.042192 2.323692 1.016863 3.759850 2.351314 11 12 13 14 15 11 H 0.000000 12 H 3.061510 0.000000 13 H 2.461286 1.770035 0.000000 14 H 3.816416 2.486172 2.544532 0.000000 15 H 2.652296 3.069071 2.471244 1.760833 0.000000 16 H 4.135844 3.838562 4.332360 2.542825 2.480936 17 H 4.025567 2.684521 3.843082 2.488008 3.073399 18 H 2.524055 4.006346 4.106243 3.791743 2.625405 19 H 5.323429 6.065632 6.935762 6.542610 5.977726 20 H 2.465833 3.625133 4.187365 4.858953 4.148338 16 17 18 19 20 16 H 0.000000 17 H 1.763585 0.000000 18 H 2.457503 3.054844 0.000000 19 H 4.592470 4.477177 3.561163 0.000000 20 H 4.172785 3.613735 2.458327 3.245391 0.000000 Framework group C1[X(C6H11NO2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810679 0.140401 0.019041 2 6 0 1.659482 -1.328751 0.087927 3 6 0 2.497800 -0.117960 -0.332737 4 6 0 1.920835 1.170912 0.271721 5 6 0 0.426889 1.311223 -0.055336 6 6 0 -0.329145 0.042365 0.356071 7 8 0 -2.428079 -1.065534 0.130135 8 7 0 0.261821 -1.125075 -0.303333 9 8 0 -2.410233 1.148890 -0.274718 10 1 0 2.021173 -2.237600 -0.406205 11 1 0 1.771836 -1.481810 1.180712 12 1 0 2.488795 -0.048902 -1.428040 13 1 0 3.539538 -0.259915 -0.019341 14 1 0 2.469918 2.047738 -0.092078 15 1 0 2.053417 1.149134 1.363796 16 1 0 -0.011037 2.177794 0.450050 17 1 0 0.287863 1.459507 -1.132655 18 1 0 -0.283083 -0.043910 1.464618 19 1 0 -3.365129 -0.911646 -0.094198 20 1 0 -0.290630 -1.950858 -0.086789 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2405133 1.1321540 0.8855077 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20045 -19.14243 -14.32092 -10.32113 -10.22773 Alpha occ. eigenvalues -- -10.20825 -10.18207 -10.17976 -10.17965 -1.10790 Alpha occ. eigenvalues -- -1.01744 -0.91501 -0.78442 -0.76696 -0.67106 Alpha occ. eigenvalues -- -0.63526 -0.59439 -0.55495 -0.51968 -0.48808 Alpha occ. eigenvalues -- -0.47851 -0.46327 -0.43580 -0.43124 -0.41432 Alpha occ. eigenvalues -- -0.40409 -0.39610 -0.38563 -0.34966 -0.33061 Alpha occ. eigenvalues -- -0.32579 -0.32029 -0.31371 -0.27634 -0.22640 Alpha virt. eigenvalues -- 0.00649 0.06730 0.09303 0.11309 0.12883 Alpha virt. eigenvalues -- 0.13756 0.15512 0.16616 0.17340 0.17938 Alpha virt. eigenvalues -- 0.18314 0.18447 0.21159 0.22369 0.24251 Alpha virt. eigenvalues -- 0.25308 0.25542 0.27907 0.28113 0.34172 Alpha virt. eigenvalues -- 0.36974 0.52280 0.53002 0.54014 0.55090 Alpha virt. eigenvalues -- 0.56195 0.57276 0.58860 0.61892 0.63881 Alpha virt. eigenvalues -- 0.65249 0.66646 0.69157 0.70659 0.71422 Alpha virt. eigenvalues -- 0.74283 0.77225 0.77750 0.80142 0.82364 Alpha virt. eigenvalues -- 0.83600 0.84842 0.86372 0.87737 0.88061 Alpha virt. eigenvalues -- 0.90057 0.90479 0.91975 0.93371 0.94307 Alpha virt. eigenvalues -- 0.95767 0.96763 0.96947 0.98163 1.04340 Alpha virt. eigenvalues -- 1.07901 1.09464 1.12883 1.18173 1.21843 Alpha virt. eigenvalues -- 1.28250 1.31979 1.35995 1.38116 1.40986 Alpha virt. eigenvalues -- 1.43641 1.54407 1.58441 1.59992 1.63349 Alpha virt. eigenvalues -- 1.66734 1.69010 1.73198 1.75409 1.76016 Alpha virt. eigenvalues -- 1.79027 1.80342 1.81242 1.86103 1.89274 Alpha virt. eigenvalues -- 1.91750 1.93887 1.94196 1.95598 2.00277 Alpha virt. eigenvalues -- 2.01080 2.02907 2.04094 2.09130 2.09265 Alpha virt. eigenvalues -- 2.14130 2.20659 2.27137 2.31736 2.33289 Alpha virt. eigenvalues -- 2.33824 2.37361 2.39584 2.41300 2.44214 Alpha virt. eigenvalues -- 2.48779 2.53766 2.60513 2.62615 2.64482 Alpha virt. eigenvalues -- 2.66328 2.68741 2.75429 2.79633 2.81291 Alpha virt. eigenvalues -- 2.90385 3.00028 3.12076 3.83821 3.93411 Alpha virt. eigenvalues -- 4.13867 4.16921 4.25131 4.37179 4.49095 Alpha virt. eigenvalues -- 4.55245 4.64212 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.592550 2 C -0.126896 3 C -0.251852 4 C -0.276596 5 C -0.241986 6 C -0.041787 7 O -0.580785 8 N -0.565605 9 O -0.461507 10 H 0.140280 11 H 0.109722 12 H 0.144420 13 H 0.131304 14 H 0.138954 15 H 0.127960 16 H 0.149268 17 H 0.151962 18 H 0.133628 19 H 0.411446 20 H 0.315520 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.592550 2 C 0.123106 3 C 0.023871 4 C -0.009682 5 C 0.059244 6 C 0.091840 7 O -0.169338 8 N -0.250085 9 O -0.461507 10 H 0.000000 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): = 1311.8378 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5727 Y= -1.5618 Z= 1.0691 Tot= 1.9774 1\1\GINC-CHIANINA\FOpt\RB3LYP\6-31G(d)\C6H11N1O2\MILO\17-May-2006\0\\# T B3LYP/6-31G* OPT=GDIIS\\DL_pipecolic_acid_3698\\0,1\C,0.2334692569,1 .7376175966,-0.4741430403\C,-1.4082446057,-1.4941037182,0.5582943608\C ,-0.2568067169,-2.4838982116,0.3576768375\C,1.0795312757,-1.8418345793 ,0.7594285913\C,1.2850434882,-0.5018305164,0.0378464583\C,0.0711236341 ,0.4097603748,0.2528949748\O,-0.934854222,2.4314513661,-0.5118185435\N ,-1.1465770355,-0.2676369989,-0.2002146679\O,1.2608642083,2.1760751384 ,-0.9378490598\H,-2.3505392458,-1.9217142465,0.1974275438\H,-1.5299738 299,-1.2991330737,1.6433740186\H,-0.2242966308,-2.7739961301,-0.700305 1571\H,-0.4412711653,-3.392754595,0.9438002166\H,1.9143526078,-2.51877 60949,0.54150562\H,1.087777381,-1.6741662984,1.8468564672\H,2.18942005 54,0.0045657082,0.38970676\H,1.4038923801,-0.6667185427,-1.039473922\H ,0.0199777043,0.668802726,1.3339691849\H,-0.7408406054,3.2629340779,-0 .9841166007\H,-1.9352372881,0.3699377505,-0.1258897236\\Version=IA64L- G03RevC.02\State=1-A\HF=-440.4706319\RMSD=5.902e-09\RMSF=8.169e-06\Dip ole=-0.6106614,-0.067554,0.4772197\PG=C01 [X(C6H11N1O2)]\\@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 13 minutes 52.6 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Wed May 17 00:39:02 2006. Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-22495.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23149. 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 17-May-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 ------------------------------------------------- ---------------------- DL_pipecolic_acid_3698 ---------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.2334692569,1.7376175966,-0.4741430403 C,0,-1.4082446057,-1.4941037182,0.5582943608 C,0,-0.2568067169,-2.4838982116,0.3576768375 C,0,1.0795312757,-1.8418345793,0.7594285913 C,0,1.2850434882,-0.5018305164,0.0378464583 C,0,0.0711236341,0.4097603748,0.2528949748 O,0,-0.934854222,2.4314513661,-0.5118185435 N,0,-1.1465770355,-0.2676369989,-0.2002146679 O,0,1.2608642083,2.1760751384,-0.9378490598 H,0,-2.3505392458,-1.9217142465,0.1974275438 H,0,-1.5299738299,-1.2991330737,1.6433740186 H,0,-0.2242966308,-2.7739961301,-0.7003051571 H,0,-0.4412711653,-3.392754595,0.9438002166 H,0,1.9143526078,-2.5187760949,0.54150562 H,0,1.087777381,-1.6741662984,1.8468564672 H,0,2.1894200554,0.0045657082,0.38970676 H,0,1.4038923801,-0.6667185427,-1.039473922 H,0,0.0199777043,0.668802726,1.3339691849 H,0,-0.7408406054,3.2629340779,-0.9841166007 H,0,-1.9352372881,0.3699377505,-0.1258897236 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.768975 0.000000 3 C 4.330530 1.531584 0.000000 4 C 3.879433 2.520000 1.536050 0.000000 5 C 2.526474 2.917066 2.531439 1.535750 0.000000 6 C 1.522546 2.430329 2.914065 2.518560 1.533247 7 O 1.359340 4.096245 5.037503 4.892320 3.719438 8 N 2.449614 1.465615 2.452498 2.890428 2.454445 9 O 1.209466 4.778368 5.069227 4.365459 2.850218 10 H 4.529770 1.095899 2.173809 3.476724 3.906277 11 H 4.100666 1.109157 2.162785 2.808096 3.337324 12 H 4.540414 2.150333 1.097515 2.167883 2.825900 13 H 5.365310 2.165301 1.097081 2.179951 3.486883 14 H 4.687622 3.477052 2.179207 1.096662 2.172043 15 H 4.213923 2.814772 2.163615 1.100309 2.164671 16 H 2.752353 3.900977 3.489628 2.185805 1.094596 17 H 2.733189 3.338494 2.830564 2.173053 1.096327 18 H 2.111211 2.705486 3.311990 2.784969 2.156550 19 H 1.880410 5.045183 5.921214 5.693186 4.395687 20 H 2.587492 2.054381 3.345945 3.842467 3.340209 6 7 8 9 10 6 C 0.000000 7 O 2.384117 0.000000 8 N 1.465254 2.725253 0.000000 9 O 2.439923 2.251199 3.508790 0.000000 10 H 3.362038 4.632197 2.084134 5.578796 0.000000 11 H 2.723465 4.349285 2.147044 5.150588 1.775302 12 H 3.336491 5.257100 2.717081 5.173523 2.460328 13 H 3.898592 6.023606 3.401850 6.119619 2.523160 14 H 3.472336 5.807945 3.871313 4.965598 4.320205 15 H 2.813725 5.148833 3.340833 4.754882 3.821507 16 H 2.161037 4.057538 3.398673 2.709257 4.935459 17 H 2.145996 3.917501 2.714501 2.848203 4.147372 18 H 1.112852 2.724989 2.142776 2.995468 3.690780 19 H 3.214045 0.975741 3.639238 2.278207 5.555876 20 H 2.042192 2.323692 1.016863 3.759850 2.351314 11 12 13 14 15 11 H 0.000000 12 H 3.061510 0.000000 13 H 2.461286 1.770035 0.000000 14 H 3.816416 2.486172 2.544532 0.000000 15 H 2.652296 3.069071 2.471244 1.760833 0.000000 16 H 4.135844 3.838562 4.332360 2.542825 2.480936 17 H 4.025567 2.684521 3.843082 2.488008 3.073399 18 H 2.524055 4.006346 4.106243 3.791743 2.625405 19 H 5.323429 6.065632 6.935762 6.542610 5.977726 20 H 2.465833 3.625133 4.187365 4.858953 4.148338 16 17 18 19 20 16 H 0.000000 17 H 1.763585 0.000000 18 H 2.457503 3.054844 0.000000 19 H 4.592470 4.477177 3.561163 0.000000 20 H 4.172785 3.613735 2.458327 3.245391 0.000000 Framework group C1[X(C6H11NO2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810679 0.140401 0.019041 2 6 0 1.659482 -1.328751 0.087927 3 6 0 2.497800 -0.117960 -0.332737 4 6 0 1.920835 1.170912 0.271721 5 6 0 0.426889 1.311223 -0.055336 6 6 0 -0.329145 0.042365 0.356071 7 8 0 -2.428079 -1.065534 0.130135 8 7 0 0.261821 -1.125075 -0.303333 9 8 0 -2.410233 1.148890 -0.274718 10 1 0 2.021173 -2.237600 -0.406205 11 1 0 1.771836 -1.481810 1.180712 12 1 0 2.488795 -0.048902 -1.428040 13 1 0 3.539538 -0.259915 -0.019341 14 1 0 2.469918 2.047738 -0.092078 15 1 0 2.053417 1.149134 1.363796 16 1 0 -0.011037 2.177794 0.450050 17 1 0 0.287863 1.459507 -1.132655 18 1 0 -0.283083 -0.043910 1.464618 19 1 0 -3.365129 -0.911646 -0.094198 20 1 0 -0.290630 -1.950858 -0.086789 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2405133 1.1321540 0.8855077 136 basis functions, 201 primitive gaussians, 136 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 478.4065381028 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) 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) = -437.610907895 A.U. after 11 cycles Convg = 0.7572D-08 -V/T = 2.0083 S**2 = 0.0000 NROrb= 136 NOA= 35 NOB= 35 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 C Isotropic = 50.9015 Anisotropy = 84.6461 XX= 10.5348 YX= -46.4703 ZX= -11.0592 XY= -74.9854 YY= 36.9563 ZY= -0.8277 XZ= -6.4118 YZ= 2.9736 ZZ= 105.2133 Eigenvalues: -38.6643 84.0365 107.3322 2 C Isotropic = 162.6297 Anisotropy = 29.3749 XX= 180.7937 YX= -3.6735 ZX= 6.5742 XY= -2.7433 YY= 148.9095 ZY= -6.6902 XZ= 2.7816 YZ= -2.1103 ZZ= 158.1859 Eigenvalues: 147.1047 158.5715 182.2130 3 C Isotropic = 182.8830 Anisotropy = 5.3132 XX= 182.6929 YX= 0.4911 ZX= -2.8749 XY= 2.3846 YY= 183.5176 ZY= -3.5044 XZ= 7.5458 YZ= -3.1709 ZZ= 182.4385 Eigenvalues: 178.0184 184.2055 186.4251 4 C Isotropic = 183.3262 Anisotropy = 4.9701 XX= 184.0806 YX= -3.3350 ZX= 0.8638 XY= -1.6598 YY= 183.9358 ZY= 2.0955 XZ= -2.2322 YZ= -1.2419 ZZ= 181.9622 Eigenvalues: 181.4374 181.9015 186.6396 5 C Isotropic = 180.8424 Anisotropy = 7.5332 XX= 183.1494 YX= 4.1307 ZX= -0.3093 XY= 1.6380 YY= 179.8101 ZY= -5.1791 XZ= -4.4764 YZ= 3.1855 ZZ= 179.5678 Eigenvalues: 177.9722 178.6906 185.8645 6 C Isotropic = 152.9448 Anisotropy = 12.6360 XX= 155.1031 YX= -2.8925 ZX= -4.4410 XY= -9.8010 YY= 154.7116 ZY= 1.6888 XZ= 5.4832 YZ= 2.7185 ZZ= 149.0196 Eigenvalues: 146.7886 150.6770 161.3688 7 O Isotropic = 165.1568 Anisotropy = 173.5214 XX= 92.0586 YX= 52.8195 ZX= -31.9626 XY= 175.0453 YY= 210.3062 ZY= 30.0077 XZ= -53.1025 YZ= -2.1965 ZZ= 193.1056 Eigenvalues: 12.3011 202.3316 280.8377 8 N Isotropic = 232.9624 Anisotropy = 45.7609 XX= 241.2195 YX= 19.0558 ZX= 3.6110 XY= 21.1021 YY= 244.3404 ZY= 10.4306 XZ= -8.5777 YZ= 8.2429 ZZ= 213.3273 Eigenvalues: 208.2181 227.1994 263.4697 9 O Isotropic = -58.1761 Anisotropy = 556.4831 XX= -180.1112 YX= -4.5117 ZX= -87.1020 XY= 2.4595 YY= -269.5048 ZY= 102.8263 XZ= -101.6717 YZ= 110.7273 ZZ= 275.0877 Eigenvalues: -292.4878 -194.8531 312.8126 10 H Isotropic = 28.9940 Anisotropy = 10.9543 XX= 29.0214 YX= -4.0773 ZX= -1.4938 XY= -3.2923 YY= 33.5435 ZY= 2.4560 XZ= -0.7984 YZ= 2.8265 ZZ= 24.4171 Eigenvalues: 23.7020 26.9831 36.2969 11 H Isotropic = 29.6300 Anisotropy = 9.6007 XX= 29.1238 YX= -0.5226 ZX= 3.7590 XY= -0.5302 YY= 28.2036 ZY= -5.1745 XZ= 2.2810 YZ= -4.2662 ZZ= 31.5625 Eigenvalues: 24.4378 28.4216 36.0304 12 H Isotropic = 30.4252 Anisotropy = 10.5537 XX= 27.9454 YX= 0.0744 ZX= -4.7184 XY= -0.1894 YY= 27.6623 ZY= -0.0673 XZ= -3.5420 YZ= 0.1541 ZZ= 35.6679 Eigenvalues: 26.1518 27.6628 37.4610 13 H Isotropic = 30.7849 Anisotropy = 12.1789 XX= 38.5767 YX= -1.3982 ZX= 0.8268 XY= -1.6109 YY= 28.0242 ZY= 0.1761 XZ= 1.7117 YZ= 0.0540 ZZ= 25.7540 Eigenvalues: 25.5993 27.8514 38.9042 14 H Isotropic = 30.2840 Anisotropy = 12.4398 XX= 30.9447 YX= 4.8580 ZX= -1.3696 XY= 4.9389 YY= 34.9577 ZY= -1.6427 XZ= -1.3601 YZ= -1.6517 ZZ= 24.9496 Eigenvalues: 24.6024 27.6725 38.5772 15 H Isotropic = 30.8474 Anisotropy = 9.7692 XX= 29.5495 YX= 0.4271 ZX= 3.4612 XY= 0.3828 YY= 28.1030 ZY= 3.2906 XZ= 3.0639 YZ= 2.7686 ZZ= 34.8896 Eigenvalues: 26.6153 28.5666 37.3602 16 H Isotropic = 30.2093 Anisotropy = 10.9989 XX= 30.4815 YX= -3.1221 ZX= -1.1449 XY= -3.1594 YY= 34.7860 ZY= 3.0642 XZ= -0.8936 YZ= 4.1165 ZZ= 25.3603 Eigenvalues: 24.1482 28.9377 37.5419 17 H Isotropic = 30.3523 Anisotropy = 9.1870 XX= 29.3954 YX= -0.4003 ZX= 2.2957 XY= -0.7797 YY= 28.3613 ZY= -4.8851 XZ= 1.2511 YZ= -4.2094 ZZ= 33.3002 Eigenvalues: 25.6101 28.9698 36.4769 18 H Isotropic = 29.1172 Anisotropy = 6.8416 XX= 27.5937 YX= 0.3998 ZX= -3.0297 XY= 1.3455 YY= 26.8697 ZY= 0.3192 XZ= -1.3261 YZ= -0.2251 ZZ= 32.8882 Eigenvalues: 25.9996 27.6738 33.6783 19 H Isotropic = 26.7537 Anisotropy = 13.7166 XX= 34.5065 YX= 2.5152 ZX= 1.2740 XY= 5.9346 YY= 20.9057 ZY= 1.8182 XZ= 0.9078 YZ= 0.9549 ZZ= 24.8488 Eigenvalues: 19.4956 24.8673 35.8981 20 H Isotropic = 31.3563 Anisotropy = 16.9715 XX= 35.5395 YX= 5.8005 ZX= -1.1246 XY= 5.4754 YY= 38.1417 ZY= -0.4298 XZ= -0.9341 YZ= -0.4590 ZZ= 20.3877 Eigenvalues: 20.3179 31.0804 42.6706 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) 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 -- -19.16590 -19.11279 -14.30124 -10.30982 -10.21652 Alpha occ. eigenvalues -- -10.19670 -10.17121 -10.16919 -10.16776 -1.14868 Alpha occ. eigenvalues -- -1.05706 -0.94650 -0.81133 -0.79422 -0.69242 Alpha occ. eigenvalues -- -0.65509 -0.61095 -0.56843 -0.53803 -0.49897 Alpha occ. eigenvalues -- -0.48778 -0.47500 -0.44722 -0.44380 -0.42491 Alpha occ. eigenvalues -- -0.41721 -0.40697 -0.39329 -0.35626 -0.33620 Alpha occ. eigenvalues -- -0.33443 -0.32261 -0.32126 -0.28124 -0.22047 Alpha virt. eigenvalues -- 0.02074 0.10495 0.12965 0.14663 0.17002 Alpha virt. eigenvalues -- 0.17587 0.18858 0.19843 0.20484 0.21173 Alpha virt. eigenvalues -- 0.21378 0.22056 0.23519 0.25411 0.26756 Alpha virt. eigenvalues -- 0.28476 0.29178 0.30551 0.32144 0.37522 Alpha virt. eigenvalues -- 0.45092 0.67029 0.70516 0.72450 0.72945 Alpha virt. eigenvalues -- 0.74904 0.75735 0.77215 0.78849 0.79134 Alpha virt. eigenvalues -- 0.81409 0.83319 0.84464 0.85863 0.92044 Alpha virt. eigenvalues -- 0.93937 0.97317 0.98393 1.01414 1.02858 Alpha virt. eigenvalues -- 1.04431 1.09013 1.09757 1.12256 1.13494 Alpha virt. eigenvalues -- 1.14017 1.15324 1.16111 1.23263 1.27753 Alpha virt. eigenvalues -- 1.32464 1.38447 1.43537 1.48420 1.52980 Alpha virt. eigenvalues -- 1.57075 1.61094 1.64675 1.67861 1.72102 Alpha virt. eigenvalues -- 1.78455 1.89727 1.96240 1.99485 1.99692 Alpha virt. eigenvalues -- 2.00910 2.03585 2.06724 2.11304 2.14156 Alpha virt. eigenvalues -- 2.17141 2.21278 2.24025 2.25267 2.27697 Alpha virt. eigenvalues -- 2.28621 2.32642 2.40991 2.43574 2.45428 Alpha virt. eigenvalues -- 2.46457 2.49910 2.53688 2.57172 2.59195 Alpha virt. eigenvalues -- 2.60179 2.60959 2.63130 2.63369 2.68974 Alpha virt. eigenvalues -- 2.69425 2.76790 2.78139 2.83828 2.86235 Alpha virt. eigenvalues -- 2.89855 2.94060 2.96803 3.08282 3.17172 Alpha virt. eigenvalues -- 3.43896 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.689090 2 C -0.128310 3 C -0.295094 4 C -0.316217 5 C -0.249916 6 C -0.140161 7 O -0.479692 8 N -0.516071 9 O -0.492696 10 H 0.161794 11 H 0.121060 12 H 0.168002 13 H 0.150143 14 H 0.159541 15 H 0.148840 16 H 0.166251 17 H 0.176330 18 H 0.170509 19 H 0.285706 20 H 0.220891 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.689090 2 C 0.154544 3 C 0.023051 4 C -0.007836 5 C 0.092665 6 C 0.030348 7 O -0.193985 8 N -0.295180 9 O -0.492696 10 H 0.000000 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): = 1311.1718 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4058 Y= -1.4859 Z= 1.1187 Tot= 1.9037 1\1\GINC-CHIANINA\SP\RPBE1PBE\3-21G**\C6H11N1O2\MILO\17-May-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\DL_pipecolic_acid_369 8\\0,1\C,0,0.2334692569,1.7376175966,-0.4741430403\C,0,-1.4082446057,- 1.4941037182,0.5582943608\C,0,-0.2568067169,-2.4838982116,0.3576768375 \C,0,1.0795312757,-1.8418345793,0.7594285913\C,0,1.2850434882,-0.50183 05164,0.0378464583\C,0,0.0711236341,0.4097603748,0.2528949748\O,0,-0.9 34854222,2.4314513661,-0.5118185435\N,0,-1.1465770355,-0.2676369989,-0 .2002146679\O,0,1.2608642083,2.1760751384,-0.9378490598\H,0,-2.3505392 458,-1.9217142465,0.1974275438\H,0,-1.5299738299,-1.2991330737,1.64337 40186\H,0,-0.2242966308,-2.7739961301,-0.7003051571\H,0,-0.4412711653, -3.392754595,0.9438002166\H,0,1.9143526078,-2.5187760949,0.54150562\H, 0,1.087777381,-1.6741662984,1.8468564672\H,0,2.1894200554,0.0045657082 ,0.38970676\H,0,1.4038923801,-0.6667185427,-1.039473922\H,0,0.01997770 43,0.668802726,1.3339691849\H,0,-0.7408406054,3.2629340779,-0.98411660 07\H,0,-1.9352372881,0.3699377505,-0.1258897236\\Version=IA64L-G03RevC .02\State=1-A\HF=-437.6109079\RMSD=7.572e-09\Dipole=-0.5768725,-0.0009 186,0.4777033\PG=C01 [X(C6H11N1O2)]\\@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 0 minutes 41.6 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Wed May 17 00:39:53 2006.