Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/422283/Gau-2251446.inp" -scrdir="/scratch/webmo-1704971/422283/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2251447. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Oct-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C8H12 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 6 B7 1 A6 2 D5 0 C 3 B8 2 A7 1 D6 0 H 9 B9 3 A8 2 D7 0 H 9 B10 3 A9 2 D8 0 H 8 B11 6 A10 1 D9 0 H 8 B12 6 A11 1 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 6 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54449 B2 1.54187 B3 1.50991 B4 1.33885 B5 1.54187 B6 1.11721 B7 1.54187 B8 1.54187 B9 1.11604 B10 1.11652 B11 1.11652 B12 1.11604 B13 1.10264 B14 1.10264 B15 1.11721 B16 1.11604 B17 1.11652 B18 1.11652 B19 1.11604 A1 109.89074 A2 106.9425 A3 114.55264 A4 109.89074 A5 111.49878 A6 108.40319 A7 108.40319 A8 109.85177 A9 109.4413 A10 109.4413 A11 109.85177 A12 123.56064 A13 121.88672 A14 111.49878 A15 110.71022 A16 110.22347 A17 110.22347 A18 110.71022 D1 -55.09899 D2 57.98184 D3 0. D4 177.00762 D5 -59.88783 D6 59.88783 D7 62.14923 D8 178.94423 D9 -178.94423 D10 -62.14923 D11 -180. D12 -122.01816 D13 -177.00762 D14 121.52504 D15 -120.69719 D16 120.69719 D17 -121.52504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5445 estimate D2E/DX2 ! ! R2 R(1,6) 1.5419 estimate D2E/DX2 ! ! R3 R(1,19) 1.1165 estimate D2E/DX2 ! ! R4 R(1,20) 1.116 estimate D2E/DX2 ! ! R5 R(2,3) 1.5419 estimate D2E/DX2 ! ! R6 R(2,17) 1.116 estimate D2E/DX2 ! ! R7 R(2,18) 1.1165 estimate D2E/DX2 ! ! R8 R(3,4) 1.5099 estimate D2E/DX2 ! ! R9 R(3,9) 1.5419 estimate D2E/DX2 ! ! R10 R(3,16) 1.1172 estimate D2E/DX2 ! ! R11 R(4,5) 1.3388 estimate D2E/DX2 ! ! R12 R(4,15) 1.1026 estimate D2E/DX2 ! ! R13 R(5,6) 1.5099 estimate D2E/DX2 ! ! R14 R(5,14) 1.1026 estimate D2E/DX2 ! ! R15 R(6,7) 1.1172 estimate D2E/DX2 ! ! R16 R(6,8) 1.5419 estimate D2E/DX2 ! ! R17 R(8,9) 1.5445 estimate D2E/DX2 ! ! R18 R(8,12) 1.1165 estimate D2E/DX2 ! ! R19 R(8,13) 1.116 estimate D2E/DX2 ! ! R20 R(9,10) 1.116 estimate D2E/DX2 ! ! R21 R(9,11) 1.1165 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.8907 estimate D2E/DX2 ! ! A2 A(2,1,19) 110.2235 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.7102 estimate D2E/DX2 ! ! A4 A(6,1,19) 109.4413 estimate D2E/DX2 ! ! A5 A(6,1,20) 109.8518 estimate D2E/DX2 ! ! A6 A(19,1,20) 106.6668 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.8907 estimate D2E/DX2 ! ! A8 A(1,2,17) 110.7102 estimate D2E/DX2 ! ! A9 A(1,2,18) 110.2235 estimate D2E/DX2 ! ! A10 A(3,2,17) 109.8518 estimate D2E/DX2 ! ! A11 A(3,2,18) 109.4413 estimate D2E/DX2 ! ! A12 A(17,2,18) 106.6668 estimate D2E/DX2 ! ! A13 A(2,3,4) 106.9425 estimate D2E/DX2 ! ! A14 A(2,3,9) 108.4032 estimate D2E/DX2 ! ! A15 A(2,3,16) 111.4988 estimate D2E/DX2 ! ! A16 A(4,3,9) 106.9425 estimate D2E/DX2 ! ! A17 A(4,3,16) 111.3245 estimate D2E/DX2 ! ! A18 A(9,3,16) 111.4988 estimate D2E/DX2 ! ! A19 A(3,4,5) 114.5526 estimate D2E/DX2 ! ! A20 A(3,4,15) 121.8867 estimate D2E/DX2 ! ! A21 A(5,4,15) 123.5606 estimate D2E/DX2 ! ! A22 A(4,5,6) 114.5526 estimate D2E/DX2 ! ! A23 A(4,5,14) 123.5606 estimate D2E/DX2 ! ! A24 A(6,5,14) 121.8867 estimate D2E/DX2 ! ! A25 A(1,6,5) 106.9425 estimate D2E/DX2 ! ! A26 A(1,6,7) 111.4988 estimate D2E/DX2 ! ! A27 A(1,6,8) 108.4032 estimate D2E/DX2 ! ! A28 A(5,6,7) 111.3245 estimate D2E/DX2 ! ! A29 A(5,6,8) 106.9425 estimate D2E/DX2 ! ! A30 A(7,6,8) 111.4988 estimate D2E/DX2 ! ! A31 A(6,8,9) 109.8907 estimate D2E/DX2 ! ! A32 A(6,8,12) 109.4413 estimate D2E/DX2 ! ! A33 A(6,8,13) 109.8518 estimate D2E/DX2 ! ! A34 A(9,8,12) 110.2235 estimate D2E/DX2 ! ! A35 A(9,8,13) 110.7102 estimate D2E/DX2 ! ! A36 A(12,8,13) 106.6668 estimate D2E/DX2 ! ! A37 A(3,9,8) 109.8907 estimate D2E/DX2 ! ! A38 A(3,9,10) 109.8518 estimate D2E/DX2 ! ! A39 A(3,9,11) 109.4413 estimate D2E/DX2 ! ! A40 A(8,9,10) 110.7102 estimate D2E/DX2 ! ! A41 A(8,9,11) 110.2235 estimate D2E/DX2 ! ! A42 A(10,9,11) 106.6668 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 121.525 estimate D2E/DX2 ! ! D3 D(6,1,2,18) -120.6972 estimate D2E/DX2 ! ! D4 D(19,1,2,3) 120.6972 estimate D2E/DX2 ! ! D5 D(19,1,2,17) -117.7778 estimate D2E/DX2 ! ! D6 D(19,1,2,18) 0.0 estimate D2E/DX2 ! ! D7 D(20,1,2,3) -121.525 estimate D2E/DX2 ! ! D8 D(20,1,2,17) 0.0 estimate D2E/DX2 ! ! D9 D(20,1,2,18) 117.7778 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.099 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 177.0076 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -59.8878 estimate D2E/DX2 ! ! D13 D(19,1,6,5) -66.0689 estimate D2E/DX2 ! ! D14 D(19,1,6,7) 55.8397 estimate D2E/DX2 ! ! D15 D(19,1,6,8) 178.9442 estimate D2E/DX2 ! ! D16 D(20,1,6,5) 177.1361 estimate D2E/DX2 ! ! D17 D(20,1,6,7) -60.9553 estimate D2E/DX2 ! ! D18 D(20,1,6,8) 62.1492 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -55.099 estimate D2E/DX2 ! ! D20 D(1,2,3,9) 59.8878 estimate D2E/DX2 ! ! D21 D(1,2,3,16) -177.0076 estimate D2E/DX2 ! ! D22 D(17,2,3,4) -177.1361 estimate D2E/DX2 ! ! D23 D(17,2,3,9) -62.1492 estimate D2E/DX2 ! ! D24 D(17,2,3,16) 60.9553 estimate D2E/DX2 ! ! D25 D(18,2,3,4) 66.0689 estimate D2E/DX2 ! ! D26 D(18,2,3,9) -178.9442 estimate D2E/DX2 ! ! D27 D(18,2,3,16) -55.8397 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 57.9818 estimate D2E/DX2 ! ! D29 D(2,3,4,15) -122.0182 estimate D2E/DX2 ! ! D30 D(9,3,4,5) -57.9818 estimate D2E/DX2 ! ! D31 D(9,3,4,15) 122.0182 estimate D2E/DX2 ! ! D32 D(16,3,4,5) -180.0 estimate D2E/DX2 ! ! D33 D(16,3,4,15) 0.0 estimate D2E/DX2 ! ! D34 D(2,3,9,8) -59.8878 estimate D2E/DX2 ! ! D35 D(2,3,9,10) 62.1492 estimate D2E/DX2 ! ! D36 D(2,3,9,11) 178.9442 estimate D2E/DX2 ! ! D37 D(4,3,9,8) 55.099 estimate D2E/DX2 ! ! D38 D(4,3,9,10) 177.1361 estimate D2E/DX2 ! ! D39 D(4,3,9,11) -66.0689 estimate D2E/DX2 ! ! D40 D(16,3,9,8) 177.0076 estimate D2E/DX2 ! ! D41 D(16,3,9,10) -60.9553 estimate D2E/DX2 ! ! D42 D(16,3,9,11) 55.8397 estimate D2E/DX2 ! ! D43 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D44 D(3,4,5,14) 180.0 estimate D2E/DX2 ! ! D45 D(15,4,5,6) 180.0 estimate D2E/DX2 ! ! D46 D(15,4,5,14) 0.0 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -57.9818 estimate D2E/DX2 ! ! D48 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D49 D(4,5,6,8) 57.9818 estimate D2E/DX2 ! ! D50 D(14,5,6,1) 122.0182 estimate D2E/DX2 ! ! D51 D(14,5,6,7) 0.0 estimate D2E/DX2 ! ! D52 D(14,5,6,8) -122.0182 estimate D2E/DX2 ! ! D53 D(1,6,8,9) 59.8878 estimate D2E/DX2 ! ! D54 D(1,6,8,12) -178.9442 estimate D2E/DX2 ! ! D55 D(1,6,8,13) -62.1492 estimate D2E/DX2 ! ! D56 D(5,6,8,9) -55.099 estimate D2E/DX2 ! ! D57 D(5,6,8,12) 66.0689 estimate D2E/DX2 ! ! D58 D(5,6,8,13) -177.1361 estimate D2E/DX2 ! ! D59 D(7,6,8,9) -177.0076 estimate D2E/DX2 ! ! D60 D(7,6,8,12) -55.8397 estimate D2E/DX2 ! ! D61 D(7,6,8,13) 60.9553 estimate D2E/DX2 ! ! D62 D(6,8,9,3) 0.0 estimate D2E/DX2 ! ! D63 D(6,8,9,10) -121.525 estimate D2E/DX2 ! ! D64 D(6,8,9,11) 120.6972 estimate D2E/DX2 ! ! D65 D(12,8,9,3) -120.6972 estimate D2E/DX2 ! ! D66 D(12,8,9,10) 117.7778 estimate D2E/DX2 ! ! D67 D(12,8,9,11) 0.0 estimate D2E/DX2 ! ! D68 D(13,8,9,3) 121.525 estimate D2E/DX2 ! ! D69 D(13,8,9,10) 0.0 estimate D2E/DX2 ! ! D70 D(13,8,9,11) -117.7778 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 120 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.544493 3 6 0 1.449887 0.000000 2.069079 4 6 0 2.144810 -1.184590 1.441670 5 6 0 2.144810 -1.184590 0.102823 6 6 0 1.449887 0.000000 -0.524587 7 1 0 1.481721 -0.054264 -1.640028 8 6 0 2.157342 1.265575 0.000000 9 6 0 2.157342 1.265575 1.544493 10 1 0 1.646942 2.176220 1.939172 11 1 0 3.204674 1.292855 1.930454 12 1 0 3.204674 1.292855 -0.385961 13 1 0 1.646942 2.176220 -0.394680 14 1 0 2.609732 -1.977112 -0.506735 15 1 0 2.609732 -1.977112 2.051228 16 1 0 1.481721 -0.054264 3.184520 17 1 0 -0.545839 0.889855 1.939172 18 1 0 -0.534845 -0.900882 1.930454 19 1 0 -0.534845 -0.900882 -0.385961 20 1 0 -0.545839 0.889855 -0.394680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544493 0.000000 3 C 2.526512 1.541870 0.000000 4 C 2.842864 2.452353 1.509905 0.000000 5 C 2.452353 2.842864 2.398403 1.338847 0.000000 6 C 1.541870 2.526512 2.593666 2.398403 1.509905 7 H 2.210912 3.512778 3.709641 3.348759 2.180562 8 C 2.501161 2.939602 2.526512 2.842864 2.452353 9 C 2.939602 2.501161 1.541870 2.452353 2.842864 10 H 3.347946 2.757558 2.188982 3.433719 3.862007 11 H 3.958290 3.477121 2.184025 2.738604 3.255960 12 H 3.477121 3.958290 3.282982 3.255960 2.738604 13 H 2.757558 3.347946 3.293156 3.862007 3.433719 14 H 3.313073 3.863575 3.448048 2.154188 1.102635 15 H 3.863575 3.313073 2.292276 1.102635 2.154188 16 H 3.512778 2.210912 1.117214 2.180562 3.348759 17 H 2.202311 1.116044 2.188982 3.433719 3.862007 18 H 2.196429 1.116518 2.184025 2.738604 3.255960 19 H 1.116518 2.196429 3.282982 3.255960 2.738604 20 H 1.116044 2.202311 3.293156 3.862007 3.433719 6 7 8 9 10 6 C 0.000000 7 H 1.117214 0.000000 8 C 1.541870 2.210912 0.000000 9 C 2.526512 3.512778 1.544493 0.000000 10 H 3.293156 4.220549 2.202311 1.116044 0.000000 11 H 3.282982 4.187080 2.196429 1.116518 1.790792 12 H 2.184025 2.521107 1.116518 2.196429 2.934809 13 H 2.188982 2.559932 1.116044 2.202311 2.333852 14 H 2.292276 2.500821 3.313073 3.863575 4.915241 15 H 3.448048 4.312206 3.863575 3.313073 4.264937 16 H 3.709641 4.824548 3.512778 2.210912 2.559932 17 H 3.293156 4.220549 3.347946 2.757558 2.542248 18 H 3.282982 4.187080 3.958290 3.477121 3.772112 19 H 2.184025 2.521107 3.477121 3.958290 4.431140 20 H 2.188982 2.559932 2.757558 3.347946 3.451071 11 12 13 14 15 11 H 0.000000 12 H 2.316415 0.000000 13 H 2.934809 1.790792 0.000000 14 H 4.121472 3.325842 4.264937 0.000000 15 H 3.325842 4.121472 4.915241 2.557963 0.000000 16 H 2.521107 4.187080 4.220549 4.312206 2.500821 17 H 3.772112 4.431140 3.451071 4.915241 4.264937 18 H 4.335491 4.915512 4.431140 4.121472 3.325842 19 H 4.915512 4.335491 3.772112 3.325842 4.121472 20 H 4.431140 3.772112 2.542248 4.264937 4.915241 16 17 18 19 20 16 H 0.000000 17 H 2.559932 0.000000 18 H 2.521107 1.790792 0.000000 19 H 4.187080 2.934809 2.316415 0.000000 20 H 4.220549 2.333852 2.934809 1.790792 0.000000 Stoichiometry C8H12 Framework group C2V[SGV(C4H4),X(C4H8)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250580 -0.772246 -0.659723 2 6 0 -1.250580 0.772246 -0.659723 3 6 0 -0.000000 1.296833 0.073913 4 6 0 0.000000 0.669424 1.447293 5 6 0 -0.000000 -0.669424 1.447293 6 6 0 0.000000 -1.296833 0.073913 7 1 0 0.000000 -2.412274 0.136826 8 6 0 1.250580 -0.772246 -0.659723 9 6 0 1.250580 0.772246 -0.659723 10 1 0 1.271124 1.166926 -1.703447 11 1 0 2.167745 1.158207 -0.153308 12 1 0 2.167745 -1.158207 -0.153308 13 1 0 1.271124 -1.166926 -1.703447 14 1 0 0.000000 -1.278982 2.366120 15 1 0 -0.000000 1.278982 2.366120 16 1 0 -0.000000 2.412274 0.136826 17 1 0 -1.271124 1.166926 -1.703447 18 1 0 -2.167745 1.158207 -0.153308 19 1 0 -2.167745 -1.158207 -0.153308 20 1 0 -1.271124 -1.166926 -1.703447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5932509 2.5266117 2.4509921 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 93 symmetry adapted cartesian basis functions of A1 symmetry. There are 59 symmetry adapted cartesian basis functions of A2 symmetry. There are 59 symmetry adapted cartesian basis functions of B1 symmetry. There are 93 symmetry adapted cartesian basis functions of B2 symmetry. There are 87 symmetry adapted basis functions of A1 symmetry. There are 57 symmetry adapted basis functions of A2 symmetry. There are 57 symmetry adapted basis functions of B1 symmetry. There are 87 symmetry adapted basis functions of B2 symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.2211731231 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 6.10D-06 NBF= 87 57 57 87 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 87 57 57 87 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (A2) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (B2) (B1) (A2) (A2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (A1) (B1) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (B1) (B2) (A2) (A1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1083043323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.141370571 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) Virtual (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A2) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (A2) (B2) (B2) (A1) (A2) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (B2) (A2) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (B2) (B2) (A2) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17564 -10.17560 -10.16774 -10.16774 -10.16754 Alpha occ. eigenvalues -- -10.16752 -10.16177 -10.16094 -0.86655 -0.75063 Alpha occ. eigenvalues -- -0.73881 -0.73746 -0.60281 -0.59257 -0.57894 Alpha occ. eigenvalues -- -0.51252 -0.47693 -0.46711 -0.44875 -0.40810 Alpha occ. eigenvalues -- -0.38587 -0.38131 -0.37909 -0.37061 -0.36822 Alpha occ. eigenvalues -- -0.35352 -0.30373 -0.29545 -0.28908 -0.24677 Alpha virt. eigenvalues -- -0.00290 0.00397 0.01909 0.02096 0.02709 Alpha virt. eigenvalues -- 0.04336 0.04361 0.04596 0.05042 0.05636 Alpha virt. eigenvalues -- 0.06615 0.08454 0.09119 0.09872 0.09887 Alpha virt. eigenvalues -- 0.10426 0.10582 0.13049 0.13872 0.14102 Alpha virt. eigenvalues -- 0.14206 0.14220 0.14519 0.15589 0.15614 Alpha virt. eigenvalues -- 0.15649 0.17296 0.17518 0.17971 0.18652 Alpha virt. eigenvalues -- 0.18982 0.19255 0.20447 0.20680 0.21471 Alpha virt. eigenvalues -- 0.21897 0.22442 0.23725 0.23996 0.24488 Alpha virt. eigenvalues -- 0.24613 0.25612 0.25979 0.26106 0.28000 Alpha virt. eigenvalues -- 0.28158 0.31092 0.33650 0.35151 0.35720 Alpha virt. eigenvalues -- 0.36144 0.36647 0.39248 0.40385 0.41591 Alpha virt. eigenvalues -- 0.43343 0.43996 0.46301 0.46450 0.47746 Alpha virt. eigenvalues -- 0.48606 0.49355 0.51625 0.51736 0.53522 Alpha virt. eigenvalues -- 0.56388 0.56931 0.57034 0.57093 0.57369 Alpha virt. eigenvalues -- 0.60208 0.61454 0.61670 0.61786 0.63587 Alpha virt. eigenvalues -- 0.64649 0.65148 0.66047 0.66297 0.68007 Alpha virt. eigenvalues -- 0.68303 0.68718 0.70313 0.71288 0.72113 Alpha virt. eigenvalues -- 0.72426 0.74353 0.75126 0.76419 0.76908 Alpha virt. eigenvalues -- 0.79099 0.81839 0.82643 0.83778 0.86590 Alpha virt. eigenvalues -- 0.90685 0.91996 0.97026 0.97100 1.00610 Alpha virt. eigenvalues -- 1.01993 1.02176 1.05751 1.08673 1.10774 Alpha virt. eigenvalues -- 1.12863 1.16776 1.18013 1.19436 1.19952 Alpha virt. eigenvalues -- 1.20877 1.21109 1.24277 1.27281 1.29207 Alpha virt. eigenvalues -- 1.29864 1.31272 1.31577 1.34076 1.36386 Alpha virt. eigenvalues -- 1.37091 1.37528 1.40166 1.41492 1.42875 Alpha virt. eigenvalues -- 1.43780 1.44987 1.45284 1.45983 1.46134 Alpha virt. eigenvalues -- 1.46862 1.51169 1.51269 1.52221 1.56300 Alpha virt. eigenvalues -- 1.62075 1.67538 1.72412 1.72955 1.76997 Alpha virt. eigenvalues -- 1.80073 1.87089 1.88840 1.89215 1.91877 Alpha virt. eigenvalues -- 1.92032 1.94106 1.95364 2.00174 2.00332 Alpha virt. eigenvalues -- 2.00471 2.07622 2.11635 2.14815 2.17411 Alpha virt. eigenvalues -- 2.22428 2.22978 2.25942 2.26478 2.30963 Alpha virt. eigenvalues -- 2.31638 2.35447 2.35740 2.36134 2.39485 Alpha virt. eigenvalues -- 2.41649 2.46738 2.47374 2.53876 2.55002 Alpha virt. eigenvalues -- 2.64136 2.64169 2.66528 2.72796 2.74133 Alpha virt. eigenvalues -- 2.74900 2.76787 2.77650 2.79253 2.81223 Alpha virt. eigenvalues -- 2.82514 2.84286 2.85746 2.89067 2.92468 Alpha virt. eigenvalues -- 2.94674 2.95365 2.99489 3.00823 3.02584 Alpha virt. eigenvalues -- 3.12787 3.14486 3.17006 3.20923 3.23424 Alpha virt. eigenvalues -- 3.27902 3.29101 3.31167 3.35053 3.38750 Alpha virt. eigenvalues -- 3.43104 3.45506 3.46792 3.47219 3.47333 Alpha virt. eigenvalues -- 3.51803 3.55973 3.56383 3.56701 3.58983 Alpha virt. eigenvalues -- 3.59021 3.60080 3.60825 3.64030 3.64497 Alpha virt. eigenvalues -- 3.64761 3.66170 3.66958 3.67647 3.71136 Alpha virt. eigenvalues -- 3.72399 3.72829 3.75106 3.75500 3.78997 Alpha virt. eigenvalues -- 3.79580 3.80782 3.84051 3.86773 3.89131 Alpha virt. eigenvalues -- 3.90986 3.96967 3.98186 4.01265 4.04882 Alpha virt. eigenvalues -- 4.09945 4.15543 4.15884 4.23350 4.31591 Alpha virt. eigenvalues -- 4.36198 4.38055 4.38792 4.41957 4.44905 Alpha virt. eigenvalues -- 4.49469 4.54695 4.62026 4.63455 4.98996 Alpha virt. eigenvalues -- 23.80364 23.83579 23.86062 23.93600 24.02727 Alpha virt. eigenvalues -- 24.03743 24.15559 24.34464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.251760 0.209707 0.030174 -0.095633 0.015007 0.250355 2 C 0.209707 5.251760 0.250355 0.015007 -0.095633 0.030174 3 C 0.030174 0.250355 4.941111 0.233264 -0.011829 -0.067121 4 C -0.095633 0.015007 0.233264 5.130355 0.623086 -0.011829 5 C 0.015007 -0.095633 -0.011829 0.623086 5.130355 0.233264 6 C 0.250355 0.030174 -0.067121 -0.011829 0.233264 4.941111 7 H -0.036793 0.007538 0.001155 0.021262 -0.070618 0.438401 8 C -0.007016 -0.146045 0.030174 -0.095633 0.015007 0.250355 9 C -0.146045 -0.007016 0.250355 0.015007 -0.095633 0.030174 10 H 0.004287 -0.002276 -0.080651 0.019599 0.002366 0.018686 11 H -0.007784 0.029441 -0.031460 0.011848 -0.013236 0.006439 12 H 0.029441 -0.007784 0.006439 -0.013236 0.011848 -0.031460 13 H -0.002276 0.004287 0.018686 0.002366 0.019599 -0.080651 14 H -0.001964 0.000506 -0.000558 -0.041120 0.385147 -0.002648 15 H 0.000506 -0.001964 -0.002648 0.385147 -0.041120 -0.000558 16 H 0.007538 -0.036793 0.438401 -0.070618 0.021262 0.001155 17 H -0.068497 0.446384 -0.080651 0.019599 0.002366 0.018686 18 H -0.022263 0.371003 -0.031460 0.011848 -0.013236 0.006439 19 H 0.371003 -0.022263 0.006439 -0.013236 0.011848 -0.031460 20 H 0.446384 -0.068497 0.018686 0.002366 0.019599 -0.080651 7 8 9 10 11 12 1 C -0.036793 -0.007016 -0.146045 0.004287 -0.007784 0.029441 2 C 0.007538 -0.146045 -0.007016 -0.002276 0.029441 -0.007784 3 C 0.001155 0.030174 0.250355 -0.080651 -0.031460 0.006439 4 C 0.021262 -0.095633 0.015007 0.019599 0.011848 -0.013236 5 C -0.070618 0.015007 -0.095633 0.002366 -0.013236 0.011848 6 C 0.438401 0.250355 0.030174 0.018686 0.006439 -0.031460 7 H 0.627894 -0.036793 0.007538 -0.000293 -0.000305 -0.005497 8 C -0.036793 5.251760 0.209707 -0.068497 -0.022263 0.371003 9 C 0.007538 0.209707 5.251760 0.446384 0.371003 -0.022263 10 H -0.000293 -0.068497 0.446384 0.622989 -0.042561 0.007278 11 H -0.000305 -0.022263 0.371003 -0.042561 0.622742 -0.020384 12 H -0.005497 0.371003 -0.022263 0.007278 -0.020384 0.622742 13 H -0.004299 0.446384 -0.068497 -0.017682 0.007278 -0.042561 14 H -0.008104 -0.001964 0.000506 0.000110 -0.000043 0.000758 15 H -0.000277 0.000506 -0.001964 -0.000438 0.000758 -0.000043 16 H 0.000124 0.007538 -0.036793 -0.004299 -0.005497 -0.000305 17 H -0.000293 0.004287 -0.002276 0.002145 0.000202 -0.000079 18 H -0.000305 -0.007784 0.029441 0.000202 -0.000631 0.000149 19 H -0.005497 0.029441 -0.007784 -0.000079 0.000149 -0.000631 20 H -0.004299 -0.002276 0.004287 -0.000868 -0.000079 0.000202 13 14 15 16 17 18 1 C -0.002276 -0.001964 0.000506 0.007538 -0.068497 -0.022263 2 C 0.004287 0.000506 -0.001964 -0.036793 0.446384 0.371003 3 C 0.018686 -0.000558 -0.002648 0.438401 -0.080651 -0.031460 4 C 0.002366 -0.041120 0.385147 -0.070618 0.019599 0.011848 5 C 0.019599 0.385147 -0.041120 0.021262 0.002366 -0.013236 6 C -0.080651 -0.002648 -0.000558 0.001155 0.018686 0.006439 7 H -0.004299 -0.008104 -0.000277 0.000124 -0.000293 -0.000305 8 C 0.446384 -0.001964 0.000506 0.007538 0.004287 -0.007784 9 C -0.068497 0.000506 -0.001964 -0.036793 -0.002276 0.029441 10 H -0.017682 0.000110 -0.000438 -0.004299 0.002145 0.000202 11 H 0.007278 -0.000043 0.000758 -0.005497 0.000202 -0.000631 12 H -0.042561 0.000758 -0.000043 -0.000305 -0.000079 0.000149 13 H 0.622989 -0.000438 0.000110 -0.000293 -0.000868 -0.000079 14 H -0.000438 0.599736 -0.008707 -0.000277 0.000110 -0.000043 15 H 0.000110 -0.008707 0.599736 -0.008104 -0.000438 0.000758 16 H -0.000293 -0.000277 -0.008104 0.627894 -0.004299 -0.005497 17 H -0.000868 0.000110 -0.000438 -0.004299 0.622989 -0.042561 18 H -0.000079 -0.000043 0.000758 -0.005497 -0.042561 0.622742 19 H 0.000202 0.000758 -0.000043 -0.000305 0.007278 -0.020384 20 H 0.002145 -0.000438 0.000110 -0.000293 -0.017682 0.007278 19 20 1 C 0.371003 0.446384 2 C -0.022263 -0.068497 3 C 0.006439 0.018686 4 C -0.013236 0.002366 5 C 0.011848 0.019599 6 C -0.031460 -0.080651 7 H -0.005497 -0.004299 8 C 0.029441 -0.002276 9 C -0.007784 0.004287 10 H -0.000079 -0.000868 11 H 0.000149 -0.000079 12 H -0.000631 0.000202 13 H 0.000202 0.002145 14 H 0.000758 -0.000438 15 H -0.000043 0.000110 16 H -0.000305 -0.000293 17 H 0.007278 -0.017682 18 H -0.020384 0.007278 19 H 0.622742 -0.042561 20 H -0.042561 0.622989 Mulliken charges: 1 1 C -0.227890 2 C -0.227890 3 C 0.081139 4 C -0.149449 5 C -0.149449 6 C 0.081139 7 H 0.069459 8 C -0.227890 9 C -0.227890 10 H 0.093597 11 H 0.094383 12 H 0.094383 13 H 0.093597 14 H 0.078673 15 H 0.078673 16 H 0.069459 17 H 0.093597 18 H 0.094383 19 H 0.094383 20 H 0.093597 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039911 2 C -0.039911 3 C 0.150598 4 C -0.070777 5 C -0.070777 6 C 0.150598 8 C -0.039911 9 C -0.039911 Electronic spatial extent (au): = 781.2450 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.2455 Tot= 0.2455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4534 YY= -49.6164 ZZ= -50.6727 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5392 YY= 1.2977 ZZ= 0.2415 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.2742 XYY= 0.0000 XXY= -0.0000 XXZ= -0.4427 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8468 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.1896 YYYY= -378.5958 ZZZZ= -341.1139 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -130.1227 XXZZ= -131.2244 YYZZ= -117.9156 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.902211731231D+02 E-N=-1.503385422487D+03 KE= 3.103590627624D+02 Symmetry A1 KE= 1.156594729830D+02 Symmetry A2 KE= 3.957307560124D+01 Symmetry B1 KE= 4.391593980650D+01 Symmetry B2 KE= 1.112105743717D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017405229 -0.000595420 -0.012969646 2 6 -0.017405229 -0.000595420 0.012969646 3 6 0.003779517 -0.006442692 0.011766513 4 6 0.006050261 -0.010313480 0.000018167 5 6 0.006050261 -0.010313480 -0.000018167 6 6 0.003779517 -0.006442692 -0.011766513 7 1 -0.001459439 0.002487809 0.015330557 8 6 0.009012401 0.014902119 -0.012969646 9 6 0.009012400 0.014902119 0.012969646 10 1 0.005740898 -0.010681146 -0.004041827 11 1 -0.013974601 0.000194290 -0.004079659 12 1 -0.013974601 0.000194290 0.004079659 13 1 0.005740898 -0.010681146 0.004041827 14 1 -0.004915093 0.008378433 0.006577432 15 1 -0.004915093 0.008378433 -0.006577432 16 1 -0.001459439 0.002487809 -0.015330557 17 1 0.006522139 -0.010222842 -0.004041827 18 1 0.006649146 0.012292928 -0.004079659 19 1 0.006649146 0.012292928 0.004079659 20 1 0.006522139 -0.010222842 0.004041827 ------------------------------------------------------------------- Cartesian Forces: Max 0.017405229 RMS 0.008966423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015468651 RMS 0.004265632 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00301 0.00517 0.01205 0.01688 0.01841 Eigenvalues --- 0.01883 0.02022 0.03163 0.03522 0.04110 Eigenvalues --- 0.04281 0.04763 0.04859 0.04993 0.05124 Eigenvalues --- 0.05234 0.05321 0.07538 0.07625 0.07813 Eigenvalues --- 0.07824 0.07825 0.07829 0.07899 0.08635 Eigenvalues --- 0.08778 0.09645 0.11310 0.12913 0.16000 Eigenvalues --- 0.16000 0.17355 0.18528 0.24767 0.26113 Eigenvalues --- 0.26363 0.26463 0.28312 0.28314 0.28373 Eigenvalues --- 0.30692 0.31848 0.31848 0.31920 0.31920 Eigenvalues --- 0.31920 0.31920 0.31968 0.31968 0.31968 Eigenvalues --- 0.31968 0.33392 0.33392 0.51713 RFO step: Lambda=-8.06296580D-03 EMin= 3.00800656D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01756658 RMS(Int)= 0.00022677 Iteration 2 RMS(Cart)= 0.00021030 RMS(Int)= 0.00008090 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008090 ClnCor: largest displacement from symmetrization is 9.49D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91867 0.00260 0.00000 0.01224 0.01230 2.93097 R2 2.91371 0.00322 0.00000 0.01213 0.01215 2.92586 R3 2.10991 -0.01451 0.00000 -0.04435 -0.04435 2.06556 R4 2.10902 -0.01277 0.00000 -0.03896 -0.03896 2.07005 R5 2.91371 0.00322 0.00000 0.01213 0.01215 2.92586 R6 2.10902 -0.01277 0.00000 -0.03896 -0.03896 2.07005 R7 2.10991 -0.01451 0.00000 -0.04435 -0.04435 2.06556 R8 2.85331 0.00243 0.00000 0.00512 0.00507 2.85837 R9 2.91371 0.00322 0.00000 0.01213 0.01215 2.92586 R10 2.11123 -0.01547 0.00000 -0.04737 -0.04737 2.06386 R11 2.53005 -0.00562 0.00000 -0.01289 -0.01301 2.51704 R12 2.08368 -0.01173 0.00000 -0.03430 -0.03430 2.04938 R13 2.85331 0.00243 0.00000 0.00512 0.00507 2.85837 R14 2.08368 -0.01173 0.00000 -0.03430 -0.03430 2.04938 R15 2.11123 -0.01547 0.00000 -0.04737 -0.04737 2.06386 R16 2.91371 0.00322 0.00000 0.01213 0.01215 2.92586 R17 2.91867 0.00260 0.00000 0.01224 0.01230 2.93097 R18 2.10991 -0.01451 0.00000 -0.04435 -0.04435 2.06556 R19 2.10902 -0.01277 0.00000 -0.03896 -0.03896 2.07005 R20 2.10902 -0.01277 0.00000 -0.03896 -0.03896 2.07005 R21 2.10991 -0.01451 0.00000 -0.04435 -0.04435 2.06556 A1 1.91796 -0.00120 0.00000 -0.01015 -0.01016 1.90779 A2 1.92376 0.00036 0.00000 0.01071 0.01075 1.93452 A3 1.93226 0.00116 0.00000 0.00378 0.00369 1.93594 A4 1.91011 0.00032 0.00000 0.00353 0.00357 1.91368 A5 1.91727 -0.00011 0.00000 -0.00435 -0.00435 1.91293 A6 1.86169 -0.00049 0.00000 -0.00321 -0.00324 1.85845 A7 1.91796 -0.00120 0.00000 -0.01015 -0.01016 1.90779 A8 1.93226 0.00116 0.00000 0.00378 0.00369 1.93594 A9 1.92376 0.00036 0.00000 0.01071 0.01075 1.93452 A10 1.91727 -0.00011 0.00000 -0.00435 -0.00435 1.91293 A11 1.91011 0.00032 0.00000 0.00353 0.00357 1.91368 A12 1.86169 -0.00049 0.00000 -0.00321 -0.00324 1.85845 A13 1.86650 0.00099 0.00000 0.01678 0.01684 1.88334 A14 1.89199 0.00017 0.00000 -0.00725 -0.00767 1.88432 A15 1.94602 -0.00126 0.00000 -0.01570 -0.01592 1.93010 A16 1.86650 0.00099 0.00000 0.01678 0.01684 1.88334 A17 1.94298 0.00053 0.00000 0.00732 0.00742 1.95040 A18 1.94602 -0.00126 0.00000 -0.01570 -0.01592 1.93010 A19 1.99932 0.00035 0.00000 -0.00511 -0.00512 1.99420 A20 2.12732 -0.00006 0.00000 0.00324 0.00325 2.13057 A21 2.15654 -0.00029 0.00000 0.00187 0.00187 2.15841 A22 1.99932 0.00035 0.00000 -0.00511 -0.00512 1.99420 A23 2.15654 -0.00029 0.00000 0.00187 0.00187 2.15841 A24 2.12732 -0.00006 0.00000 0.00324 0.00325 2.13057 A25 1.86650 0.00099 0.00000 0.01678 0.01684 1.88334 A26 1.94602 -0.00126 0.00000 -0.01570 -0.01592 1.93010 A27 1.89199 0.00017 0.00000 -0.00725 -0.00767 1.88432 A28 1.94298 0.00053 0.00000 0.00732 0.00742 1.95040 A29 1.86650 0.00099 0.00000 0.01678 0.01684 1.88334 A30 1.94602 -0.00126 0.00000 -0.01570 -0.01592 1.93010 A31 1.91796 -0.00120 0.00000 -0.01015 -0.01016 1.90779 A32 1.91011 0.00032 0.00000 0.00353 0.00357 1.91368 A33 1.91727 -0.00011 0.00000 -0.00435 -0.00435 1.91293 A34 1.92376 0.00036 0.00000 0.01071 0.01075 1.93452 A35 1.93226 0.00116 0.00000 0.00378 0.00369 1.93594 A36 1.86169 -0.00049 0.00000 -0.00321 -0.00324 1.85845 A37 1.91796 -0.00120 0.00000 -0.01015 -0.01016 1.90779 A38 1.91727 -0.00011 0.00000 -0.00435 -0.00435 1.91293 A39 1.91011 0.00032 0.00000 0.00353 0.00357 1.91368 A40 1.93226 0.00116 0.00000 0.00378 0.00369 1.93594 A41 1.92376 0.00036 0.00000 0.01071 0.01075 1.93452 A42 1.86169 -0.00049 0.00000 -0.00321 -0.00324 1.85845 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.12101 -0.00018 0.00000 -0.00973 -0.00977 2.11125 D3 -2.10656 0.00015 0.00000 -0.00471 -0.00471 -2.11128 D4 2.10656 -0.00015 0.00000 0.00471 0.00471 2.11128 D5 -2.05561 -0.00033 0.00000 -0.00502 -0.00505 -2.06066 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 -2.12101 0.00018 0.00000 0.00973 0.00977 -2.11125 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 2.05561 0.00033 0.00000 0.00502 0.00505 2.06066 D10 0.96166 -0.00033 0.00000 0.00166 0.00174 0.96340 D11 3.08937 0.00021 0.00000 0.01217 0.01213 3.10150 D12 -1.04524 -0.00207 0.00000 -0.02283 -0.02273 -1.06797 D13 -1.15312 -0.00021 0.00000 -0.00742 -0.00738 -1.16050 D14 0.97459 0.00033 0.00000 0.00309 0.00301 0.97760 D15 3.12317 -0.00195 0.00000 -0.03192 -0.03185 3.09132 D16 3.09161 0.00026 0.00000 -0.00308 -0.00302 3.08859 D17 -1.06387 0.00080 0.00000 0.00743 0.00737 -1.05650 D18 1.08471 -0.00148 0.00000 -0.02758 -0.02749 1.05722 D19 -0.96166 0.00033 0.00000 -0.00166 -0.00174 -0.96340 D20 1.04524 0.00207 0.00000 0.02283 0.02273 1.06797 D21 -3.08937 -0.00021 0.00000 -0.01217 -0.01213 -3.10150 D22 -3.09161 -0.00026 0.00000 0.00308 0.00302 -3.08859 D23 -1.08471 0.00148 0.00000 0.02758 0.02749 -1.05722 D24 1.06387 -0.00080 0.00000 -0.00743 -0.00737 1.05650 D25 1.15312 0.00021 0.00000 0.00742 0.00738 1.16050 D26 -3.12317 0.00195 0.00000 0.03192 0.03185 -3.09132 D27 -0.97459 -0.00033 0.00000 -0.00309 -0.00301 -0.97760 D28 1.01197 0.00058 0.00000 0.00400 0.00403 1.01600 D29 -2.12962 0.00058 0.00000 0.00400 0.00403 -2.12559 D30 -1.01197 -0.00058 0.00000 -0.00400 -0.00403 -1.01600 D31 2.12962 -0.00058 0.00000 -0.00400 -0.00403 2.12559 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 -1.04524 -0.00207 0.00000 -0.02283 -0.02273 -1.06797 D35 1.08471 -0.00148 0.00000 -0.02758 -0.02749 1.05722 D36 3.12317 -0.00195 0.00000 -0.03192 -0.03185 3.09132 D37 0.96166 -0.00033 0.00000 0.00166 0.00174 0.96340 D38 3.09161 0.00026 0.00000 -0.00308 -0.00302 3.08859 D39 -1.15312 -0.00021 0.00000 -0.00742 -0.00738 -1.16050 D40 3.08937 0.00021 0.00000 0.01217 0.01213 3.10150 D41 -1.06387 0.00080 0.00000 0.00743 0.00737 -1.05650 D42 0.97459 0.00033 0.00000 0.00309 0.00301 0.97760 D43 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -1.01197 -0.00058 0.00000 -0.00400 -0.00403 -1.01600 D48 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D49 1.01197 0.00058 0.00000 0.00400 0.00403 1.01600 D50 2.12962 -0.00058 0.00000 -0.00400 -0.00403 2.12559 D51 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 -2.12962 0.00058 0.00000 0.00400 0.00403 -2.12559 D53 1.04524 0.00207 0.00000 0.02283 0.02273 1.06797 D54 -3.12317 0.00195 0.00000 0.03192 0.03185 -3.09132 D55 -1.08471 0.00148 0.00000 0.02758 0.02749 -1.05722 D56 -0.96166 0.00033 0.00000 -0.00166 -0.00174 -0.96340 D57 1.15312 0.00021 0.00000 0.00742 0.00738 1.16050 D58 -3.09161 -0.00026 0.00000 0.00308 0.00302 -3.08859 D59 -3.08937 -0.00021 0.00000 -0.01217 -0.01213 -3.10150 D60 -0.97459 -0.00033 0.00000 -0.00309 -0.00301 -0.97760 D61 1.06387 -0.00080 0.00000 -0.00743 -0.00737 1.05650 D62 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D63 -2.12101 0.00018 0.00000 0.00973 0.00977 -2.11125 D64 2.10656 -0.00015 0.00000 0.00471 0.00471 2.11128 D65 -2.10656 0.00015 0.00000 -0.00471 -0.00471 -2.11128 D66 2.05561 0.00033 0.00000 0.00502 0.00505 2.06066 D67 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D68 2.12101 -0.00018 0.00000 -0.00973 -0.00977 2.11125 D69 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -2.05561 -0.00033 0.00000 -0.00502 -0.00505 -2.06066 Item Value Threshold Converged? Maximum Force 0.015469 0.000450 NO RMS Force 0.004266 0.000300 NO Maximum Displacement 0.063729 0.001800 NO RMS Displacement 0.017584 0.001200 NO Predicted change in Energy=-4.171405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003766 0.002999 -0.003255 2 6 0 -0.003766 0.002999 1.547747 3 6 0 1.457360 -0.012738 2.059698 4 6 0 2.155136 -1.202191 1.438227 5 6 0 2.155136 -1.202191 0.106265 6 6 0 1.457360 -0.012738 -0.515205 7 1 0 1.481555 -0.053983 -1.606304 8 6 0 2.156562 1.270326 -0.003255 9 6 0 2.156562 1.270326 1.547747 10 1 0 1.638070 2.152435 1.938909 11 1 0 3.177222 1.312734 1.936604 12 1 0 3.177222 1.312734 -0.392112 13 1 0 1.638070 2.152435 -0.394417 14 1 0 2.611836 -1.980698 -0.494948 15 1 0 2.611836 -1.980698 2.039441 16 1 0 1.481555 -0.053983 3.150797 17 1 0 -0.520748 0.885994 1.938909 18 1 0 -0.538802 -0.867221 1.936604 19 1 0 -0.538802 -0.867221 -0.392112 20 1 0 -0.520748 0.885994 -0.394417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551002 0.000000 3 C 2.528025 1.548299 0.000000 4 C 2.862030 2.474942 1.512586 0.000000 5 C 2.474942 2.862030 2.391148 1.331962 0.000000 6 C 1.548299 2.528025 2.574903 2.391148 1.512586 7 H 2.186137 3.486756 3.666314 3.322840 2.169098 8 C 2.504622 2.945970 2.528025 2.862030 2.474942 9 C 2.945970 2.504622 1.548299 2.474942 2.862030 10 H 3.329820 2.732893 2.176056 3.430970 3.857390 11 H 3.949322 3.461980 2.174846 2.760052 3.274088 12 H 3.461980 3.949322 3.275084 3.274088 2.760052 13 H 2.732893 3.329820 3.277699 3.857390 3.430970 14 H 3.319366 3.866398 3.425186 2.133498 1.084484 15 H 3.866398 3.319366 2.281686 1.084484 2.133498 16 H 3.486756 2.186137 1.092146 2.169098 3.322840 17 H 2.195211 1.095425 2.176056 3.430970 3.857390 18 H 2.192396 1.093049 2.174846 2.760052 3.274088 19 H 1.093049 2.192396 3.275084 3.274088 2.760052 20 H 1.095425 2.195211 3.277699 3.857390 3.430970 6 7 8 9 10 6 C 0.000000 7 H 1.092146 0.000000 8 C 1.548299 2.186137 0.000000 9 C 2.528025 3.486756 1.551002 0.000000 10 H 3.277699 4.178674 2.195211 1.095425 0.000000 11 H 3.275084 4.158774 2.192396 1.093049 1.753309 12 H 2.174846 2.493484 1.093049 2.192396 2.916804 13 H 2.176056 2.522191 1.095425 2.195211 2.333326 14 H 2.281686 2.494970 3.319366 3.866398 4.894351 15 H 3.425186 4.275654 3.866398 3.319366 4.247483 16 H 3.666314 4.757101 3.486756 2.186137 2.522191 17 H 3.277699 4.178674 3.329820 2.732893 2.502872 18 H 3.275084 4.158774 3.949322 3.461980 3.722512 19 H 2.174846 2.493484 3.461980 3.949322 4.392124 20 H 2.176056 2.522191 2.732893 3.329820 3.421809 11 12 13 14 15 11 H 0.000000 12 H 2.328716 0.000000 13 H 2.916804 1.753309 0.000000 14 H 4.132651 3.343191 4.247483 0.000000 15 H 3.343191 4.132651 4.894351 2.534390 0.000000 16 H 2.493484 4.158774 4.178674 4.275654 2.494970 17 H 3.722512 4.392124 3.421809 4.894351 4.247483 18 H 4.308253 4.897342 4.392124 4.132651 3.343191 19 H 4.897342 4.308253 3.722512 3.343191 4.132651 20 H 4.392124 3.722512 2.502872 4.247483 4.894351 16 17 18 19 20 16 H 0.000000 17 H 2.522191 0.000000 18 H 2.493484 1.753309 0.000000 19 H 4.158774 2.916804 2.328716 0.000000 20 H 4.178674 2.333326 2.916804 1.753309 0.000000 Stoichiometry C8H12 Framework group C2V[SGV(C4H4),X(C4H8)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252311 -0.775501 -0.668580 2 6 0 -1.252311 0.775501 -0.668580 3 6 0 -0.000000 1.287452 0.084317 4 6 0 -0.000000 0.665981 1.463335 5 6 0 0.000000 -0.665981 1.463335 6 6 0 0.000000 -1.287452 0.084317 7 1 0 0.000000 -2.378550 0.132135 8 6 0 1.252311 -0.775501 -0.668580 9 6 0 1.252311 0.775501 -0.668580 10 1 0 1.251436 1.166663 -1.691785 11 1 0 2.154126 1.164358 -0.188709 12 1 0 2.154126 -1.164358 -0.188709 13 1 0 1.251436 -1.166663 -1.691785 14 1 0 0.000000 -1.267195 2.365912 15 1 0 -0.000000 1.267195 2.365912 16 1 0 -0.000000 2.378550 0.132135 17 1 0 -1.251436 1.166663 -1.691785 18 1 0 -2.154126 1.164358 -0.188709 19 1 0 -2.154126 -1.164358 -0.188709 20 1 0 -1.251436 -1.166663 -1.691785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5750787 2.5162536 2.4630688 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 93 symmetry adapted cartesian basis functions of A1 symmetry. There are 59 symmetry adapted cartesian basis functions of A2 symmetry. There are 59 symmetry adapted cartesian basis functions of B1 symmetry. There are 93 symmetry adapted cartesian basis functions of B2 symmetry. There are 87 symmetry adapted basis functions of A1 symmetry. There are 57 symmetry adapted basis functions of A2 symmetry. There are 57 symmetry adapted basis functions of B1 symmetry. There are 87 symmetry adapted basis functions of B2 symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.6216981821 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 6.09D-06 NBF= 87 57 57 87 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 87 57 57 87 Initial guess from the checkpoint file: "/scratch/webmo-1704971/422283/Gau-2251447.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) Virtual (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A2) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (A2) (B2) (B2) (A1) (A2) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (B2) (A2) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (B2) (B2) (A2) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1083043323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.145687612 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002767613 0.000026862 -0.001236797 2 6 -0.002767613 0.000026862 0.001236797 3 6 0.001587132 -0.002705480 0.001276448 4 6 -0.000521215 0.000888481 0.001106066 5 6 -0.000521215 0.000888481 -0.001106066 6 6 0.001587132 -0.002705480 -0.001276448 7 1 -0.000247729 0.000422287 0.000441092 8 6 0.001326976 0.002428896 -0.001236797 9 6 0.001326976 0.002428896 0.001236797 10 1 -0.000306970 -0.001061500 -0.000397395 11 1 -0.000548548 -0.000400134 -0.000481987 12 1 -0.000548548 -0.000400134 0.000481987 13 1 -0.000306970 -0.001061500 0.000397395 14 1 -0.000215302 0.000367011 -0.000272311 15 1 -0.000215302 0.000367011 0.000272311 16 1 -0.000247729 0.000422287 -0.000441092 17 1 0.001076343 -0.000249999 -0.000397395 18 1 0.000616926 0.000283576 -0.000481987 19 1 0.000616926 0.000283576 0.000481987 20 1 0.001076343 -0.000249999 0.000397395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767613 RMS 0.001110053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001518734 RMS 0.000404289 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.32D-03 DEPred=-4.17D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7242D-01 Trust test= 1.03D+00 RLast= 1.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00529 0.01205 0.01677 0.01876 Eigenvalues --- 0.01881 0.02044 0.03190 0.03532 0.04245 Eigenvalues --- 0.04404 0.04714 0.04863 0.04955 0.05078 Eigenvalues --- 0.05132 0.05317 0.07468 0.07683 0.07742 Eigenvalues --- 0.07742 0.07742 0.07748 0.07863 0.08634 Eigenvalues --- 0.08892 0.09404 0.11267 0.12958 0.15997 Eigenvalues --- 0.16000 0.17260 0.18577 0.24791 0.25944 Eigenvalues --- 0.26097 0.26441 0.28001 0.28314 0.28359 Eigenvalues --- 0.30498 0.31656 0.31848 0.31908 0.31920 Eigenvalues --- 0.31920 0.31920 0.31968 0.31968 0.31968 Eigenvalues --- 0.32135 0.33392 0.33590 0.52185 RFO step: Lambda=-1.09048444D-04 EMin= 3.01762156D-03 Quartic linear search produced a step of 0.05284. Iteration 1 RMS(Cart)= 0.00360833 RMS(Int)= 0.00001813 Iteration 2 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 ClnCor: largest displacement from symmetrization is 7.61D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93097 0.00070 0.00065 0.00260 0.00326 2.93423 R2 2.92586 0.00113 0.00064 0.00383 0.00447 2.93033 R3 2.06556 -0.00070 -0.00234 -0.00038 -0.00272 2.06284 R4 2.07005 -0.00085 -0.00206 -0.00111 -0.00317 2.06689 R5 2.92586 0.00113 0.00064 0.00383 0.00447 2.93033 R6 2.07005 -0.00085 -0.00206 -0.00111 -0.00317 2.06689 R7 2.06556 -0.00070 -0.00234 -0.00038 -0.00272 2.06284 R8 2.85837 -0.00127 0.00027 -0.00486 -0.00459 2.85378 R9 2.92586 0.00113 0.00064 0.00383 0.00447 2.93033 R10 2.06386 -0.00046 -0.00250 0.00053 -0.00197 2.06189 R11 2.51704 0.00152 -0.00069 0.00283 0.00213 2.51917 R12 2.04938 -0.00020 -0.00181 0.00085 -0.00097 2.04841 R13 2.85837 -0.00127 0.00027 -0.00486 -0.00459 2.85378 R14 2.04938 -0.00020 -0.00181 0.00085 -0.00097 2.04841 R15 2.06386 -0.00046 -0.00250 0.00053 -0.00197 2.06189 R16 2.92586 0.00113 0.00064 0.00383 0.00447 2.93033 R17 2.93097 0.00070 0.00065 0.00260 0.00326 2.93423 R18 2.06556 -0.00070 -0.00234 -0.00038 -0.00272 2.06284 R19 2.07005 -0.00085 -0.00206 -0.00111 -0.00317 2.06689 R20 2.07005 -0.00085 -0.00206 -0.00111 -0.00317 2.06689 R21 2.06556 -0.00070 -0.00234 -0.00038 -0.00272 2.06284 A1 1.90779 -0.00001 -0.00054 0.00034 -0.00020 1.90759 A2 1.93452 -0.00015 0.00057 -0.00069 -0.00012 1.93440 A3 1.93594 0.00016 0.00019 -0.00086 -0.00068 1.93526 A4 1.91368 0.00006 0.00019 0.00021 0.00041 1.91409 A5 1.91293 -0.00037 -0.00023 -0.00550 -0.00573 1.90720 A6 1.85845 0.00032 -0.00017 0.00651 0.00634 1.86479 A7 1.90779 -0.00001 -0.00054 0.00034 -0.00020 1.90759 A8 1.93594 0.00016 0.00019 -0.00086 -0.00068 1.93526 A9 1.93452 -0.00015 0.00057 -0.00069 -0.00012 1.93440 A10 1.91293 -0.00037 -0.00023 -0.00550 -0.00573 1.90720 A11 1.91368 0.00006 0.00019 0.00021 0.00041 1.91409 A12 1.85845 0.00032 -0.00017 0.00651 0.00634 1.86479 A13 1.88334 0.00003 0.00089 0.00027 0.00116 1.88450 A14 1.88432 -0.00022 -0.00041 -0.00307 -0.00350 1.88082 A15 1.93010 -0.00005 -0.00084 -0.00085 -0.00172 1.92839 A16 1.88334 0.00003 0.00089 0.00027 0.00116 1.88450 A17 1.95040 0.00026 0.00039 0.00406 0.00446 1.95486 A18 1.93010 -0.00005 -0.00084 -0.00085 -0.00172 1.92839 A19 1.99420 0.00017 -0.00027 0.00157 0.00130 1.99550 A20 2.13057 -0.00056 0.00017 -0.00393 -0.00376 2.12681 A21 2.15841 0.00039 0.00010 0.00236 0.00246 2.16088 A22 1.99420 0.00017 -0.00027 0.00157 0.00130 1.99550 A23 2.15841 0.00039 0.00010 0.00236 0.00246 2.16088 A24 2.13057 -0.00056 0.00017 -0.00393 -0.00376 2.12681 A25 1.88334 0.00003 0.00089 0.00027 0.00116 1.88450 A26 1.93010 -0.00005 -0.00084 -0.00085 -0.00172 1.92839 A27 1.88432 -0.00022 -0.00041 -0.00307 -0.00350 1.88082 A28 1.95040 0.00026 0.00039 0.00406 0.00446 1.95486 A29 1.88334 0.00003 0.00089 0.00027 0.00116 1.88450 A30 1.93010 -0.00005 -0.00084 -0.00085 -0.00172 1.92839 A31 1.90779 -0.00001 -0.00054 0.00034 -0.00020 1.90759 A32 1.91368 0.00006 0.00019 0.00021 0.00041 1.91409 A33 1.91293 -0.00037 -0.00023 -0.00550 -0.00573 1.90720 A34 1.93452 -0.00015 0.00057 -0.00069 -0.00012 1.93440 A35 1.93594 0.00016 0.00019 -0.00086 -0.00068 1.93526 A36 1.85845 0.00032 -0.00017 0.00651 0.00634 1.86479 A37 1.90779 -0.00001 -0.00054 0.00034 -0.00020 1.90759 A38 1.91293 -0.00037 -0.00023 -0.00550 -0.00573 1.90720 A39 1.91368 0.00006 0.00019 0.00021 0.00041 1.91409 A40 1.93594 0.00016 0.00019 -0.00086 -0.00068 1.93526 A41 1.93452 -0.00015 0.00057 -0.00069 -0.00012 1.93440 A42 1.85845 0.00032 -0.00017 0.00651 0.00634 1.86479 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D2 2.11125 -0.00037 -0.00052 -0.00718 -0.00769 2.10355 D3 -2.11128 0.00003 -0.00025 -0.00005 -0.00030 -2.11158 D4 2.11128 -0.00003 0.00025 0.00005 0.00030 2.11158 D5 -2.06066 -0.00040 -0.00027 -0.00713 -0.00740 -2.06806 D6 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D7 -2.11125 0.00037 0.00052 0.00718 0.00769 -2.10355 D8 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D9 2.06066 0.00040 0.00027 0.00713 0.00740 2.06806 D10 0.96340 -0.00022 0.00009 -0.00233 -0.00223 0.96117 D11 3.10150 0.00008 0.00064 0.00233 0.00297 3.10447 D12 -1.06797 -0.00015 -0.00120 -0.00118 -0.00237 -1.07034 D13 -1.16050 -0.00006 -0.00039 -0.00183 -0.00222 -1.16272 D14 0.97760 0.00024 0.00016 0.00283 0.00298 0.98058 D15 3.09132 0.00000 -0.00168 -0.00068 -0.00236 3.08896 D16 3.08859 -0.00027 -0.00016 -0.00665 -0.00680 3.08178 D17 -1.05650 0.00004 0.00039 -0.00199 -0.00160 -1.05810 D18 1.05722 -0.00020 -0.00145 -0.00550 -0.00694 1.05028 D19 -0.96340 0.00022 -0.00009 0.00233 0.00223 -0.96117 D20 1.06797 0.00015 0.00120 0.00118 0.00237 1.07034 D21 -3.10150 -0.00008 -0.00064 -0.00233 -0.00297 -3.10447 D22 -3.08859 0.00027 0.00016 0.00665 0.00680 -3.08178 D23 -1.05722 0.00020 0.00145 0.00550 0.00694 -1.05028 D24 1.05650 -0.00004 -0.00039 0.00199 0.00160 1.05810 D25 1.16050 0.00006 0.00039 0.00183 0.00222 1.16272 D26 -3.09132 -0.00000 0.00168 0.00068 0.00236 -3.08896 D27 -0.97760 -0.00024 -0.00016 -0.00283 -0.00298 -0.98058 D28 1.01600 -0.00012 0.00021 -0.00166 -0.00145 1.01455 D29 -2.12559 -0.00012 0.00021 -0.00166 -0.00145 -2.12704 D30 -1.01600 0.00012 -0.00021 0.00166 0.00145 -1.01455 D31 2.12559 0.00012 -0.00021 0.00166 0.00145 2.12704 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D33 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D34 -1.06797 -0.00015 -0.00120 -0.00118 -0.00237 -1.07034 D35 1.05722 -0.00020 -0.00145 -0.00550 -0.00694 1.05028 D36 3.09132 0.00000 -0.00168 -0.00068 -0.00236 3.08896 D37 0.96340 -0.00022 0.00009 -0.00233 -0.00223 0.96117 D38 3.08859 -0.00027 -0.00016 -0.00665 -0.00680 3.08178 D39 -1.16050 -0.00006 -0.00039 -0.00183 -0.00222 -1.16272 D40 3.10150 0.00008 0.00064 0.00233 0.00297 3.10447 D41 -1.05650 0.00004 0.00039 -0.00199 -0.00160 -1.05810 D42 0.97760 0.00024 0.00016 0.00283 0.00298 0.98058 D43 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 -1.01600 0.00012 -0.00021 0.00166 0.00145 -1.01455 D48 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D49 1.01600 -0.00012 0.00021 -0.00166 -0.00145 1.01455 D50 2.12559 0.00012 -0.00021 0.00166 0.00145 2.12704 D51 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -2.12559 -0.00012 0.00021 -0.00166 -0.00145 -2.12704 D53 1.06797 0.00015 0.00120 0.00118 0.00237 1.07034 D54 -3.09132 -0.00000 0.00168 0.00068 0.00236 -3.08896 D55 -1.05722 0.00020 0.00145 0.00550 0.00694 -1.05028 D56 -0.96340 0.00022 -0.00009 0.00233 0.00223 -0.96117 D57 1.16050 0.00006 0.00039 0.00183 0.00222 1.16272 D58 -3.08859 0.00027 0.00016 0.00665 0.00680 -3.08178 D59 -3.10150 -0.00008 -0.00064 -0.00233 -0.00297 -3.10447 D60 -0.97760 -0.00024 -0.00016 -0.00283 -0.00298 -0.98058 D61 1.05650 -0.00004 -0.00039 0.00199 0.00160 1.05810 D62 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D63 -2.11125 0.00037 0.00052 0.00718 0.00769 -2.10355 D64 2.11128 -0.00003 0.00025 0.00005 0.00030 2.11158 D65 -2.11128 0.00003 -0.00025 -0.00005 -0.00030 -2.11158 D66 2.06066 0.00040 0.00027 0.00713 0.00740 2.06806 D67 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D68 2.11125 -0.00037 -0.00052 -0.00718 -0.00769 2.10355 D69 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -2.06066 -0.00040 -0.00027 -0.00713 -0.00740 -2.06806 Item Value Threshold Converged? Maximum Force 0.001519 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.017181 0.001800 NO RMS Displacement 0.003610 0.001200 NO Predicted change in Energy=-6.763038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004113 0.002970 -0.004117 2 6 0 -0.004113 0.002970 1.548610 3 6 0 1.459310 -0.016062 2.061047 4 6 0 2.155558 -1.202910 1.438791 5 6 0 2.155558 -1.202910 0.105702 6 6 0 1.459310 -0.016062 -0.516554 7 1 0 1.481738 -0.054294 -1.606757 8 6 0 2.156756 1.270614 -0.004117 9 6 0 2.156756 1.270614 1.548610 10 1 0 1.630201 2.146418 1.938475 11 1 0 3.176007 1.315551 1.936837 12 1 0 3.176007 1.315551 -0.392344 13 1 0 1.630201 2.146418 -0.393983 14 1 0 2.611292 -1.979770 -0.497450 15 1 0 2.611292 -1.979770 2.041943 16 1 0 1.481738 -0.054294 3.151250 17 1 0 -0.511656 0.889926 1.938475 18 1 0 -0.540668 -0.864785 1.936837 19 1 0 -0.540668 -0.864785 -0.392344 20 1 0 -0.511656 0.889926 -0.393983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552727 0.000000 3 C 2.531180 1.550664 0.000000 4 C 2.863618 2.475961 1.510156 0.000000 5 C 2.475961 2.863618 2.390972 1.333089 0.000000 6 C 1.550664 2.531180 2.577602 2.390972 1.510156 7 H 2.186204 3.488176 3.668072 3.323961 2.169301 8 C 2.505250 2.947412 2.531180 2.863618 2.475961 9 C 2.947412 2.505250 1.550664 2.475961 2.863618 10 H 3.322501 2.723480 2.172682 3.426905 3.853966 11 H 3.950105 3.462188 2.176159 2.762610 3.276739 12 H 3.462188 3.950105 3.277098 3.276739 2.762610 13 H 2.723480 3.322501 3.276079 3.853966 3.426905 14 H 3.318882 3.867552 3.424780 2.135470 1.083972 15 H 3.867552 3.318882 2.276746 1.083972 2.135470 16 H 3.488176 2.186204 1.091103 2.169301 3.323961 17 H 2.194985 1.093749 2.172682 3.426905 3.853966 18 H 2.192759 1.091609 2.176159 2.762610 3.276739 19 H 1.091609 2.192759 3.277098 3.276739 2.762610 20 H 1.093749 2.194985 3.276079 3.853966 3.426905 6 7 8 9 10 6 C 0.000000 7 H 1.091103 0.000000 8 C 1.550664 2.186204 0.000000 9 C 2.531180 3.488176 1.552727 0.000000 10 H 3.276079 4.175386 2.194985 1.093749 0.000000 11 H 3.277098 4.159817 2.192759 1.091609 1.754952 12 H 2.176159 2.494358 1.091609 2.192759 2.917631 13 H 2.172682 2.517140 1.093749 2.194985 2.332458 14 H 2.276746 2.492772 3.318882 3.867552 4.890981 15 H 3.424780 4.277424 3.867552 3.318882 4.242484 16 H 3.668072 4.758007 3.488176 2.186204 2.517140 17 H 3.276079 4.175386 3.322501 2.723480 2.483209 18 H 3.277098 4.159817 3.950105 3.462188 3.712145 19 H 2.176159 2.494358 3.462188 3.950105 4.383233 20 H 2.172682 2.517140 2.723480 3.322501 3.406859 11 12 13 14 15 11 H 0.000000 12 H 2.329181 0.000000 13 H 2.917631 1.754952 0.000000 14 H 4.135673 3.345010 4.242484 0.000000 15 H 3.345010 4.135673 4.890981 2.539392 0.000000 16 H 2.494358 4.159817 4.175386 4.277424 2.492772 17 H 3.712145 4.383233 3.406859 4.890981 4.242484 18 H 4.309006 4.898226 4.383233 4.135673 3.345010 19 H 4.898226 4.309006 3.712145 3.345010 4.135673 20 H 4.383233 3.712145 2.483209 4.242484 4.890981 16 17 18 19 20 16 H 0.000000 17 H 2.517140 0.000000 18 H 2.494358 1.754952 0.000000 19 H 4.159817 2.917631 2.329181 0.000000 20 H 4.175386 2.332458 2.917631 1.754952 0.000000 Stoichiometry C8H12 Framework group C2V[SGV(C4H4),X(C4H8)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252625 -0.776363 -0.669462 2 6 0 -1.252625 0.776363 -0.669462 3 6 0 0.000000 1.288801 0.087439 4 6 0 0.000000 0.666545 1.463437 5 6 0 -0.000000 -0.666545 1.463437 6 6 0 -0.000000 -1.288801 0.087439 7 1 0 -0.000000 -2.379004 0.131764 8 6 0 1.252625 -0.776363 -0.669462 9 6 0 1.252625 0.776363 -0.669462 10 1 0 1.241604 1.166229 -1.691308 11 1 0 2.154503 1.164590 -0.192486 12 1 0 2.154503 -1.164590 -0.192486 13 1 0 1.241604 -1.166229 -1.691308 14 1 0 -0.000000 -1.269696 2.364106 15 1 0 0.000000 1.269696 2.364106 16 1 0 0.000000 2.379004 0.131764 17 1 0 -1.241604 1.166229 -1.691308 18 1 0 -2.154503 1.164590 -0.192486 19 1 0 -2.154503 -1.164590 -0.192486 20 1 0 -1.241604 -1.166229 -1.691308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5750373 2.5132675 2.4615528 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 93 symmetry adapted cartesian basis functions of A1 symmetry. There are 59 symmetry adapted cartesian basis functions of A2 symmetry. There are 59 symmetry adapted cartesian basis functions of B1 symmetry. There are 93 symmetry adapted cartesian basis functions of B2 symmetry. There are 87 symmetry adapted basis functions of A1 symmetry. There are 57 symmetry adapted basis functions of A2 symmetry. There are 57 symmetry adapted basis functions of B1 symmetry. There are 87 symmetry adapted basis functions of B2 symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.5429878282 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 6.10D-06 NBF= 87 57 57 87 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 87 57 57 87 Initial guess from the checkpoint file: "/scratch/webmo-1704971/422283/Gau-2251447.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) Virtual (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A2) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A2) (B2) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1083043323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.145766241 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000604929 0.000200133 0.000069433 2 6 -0.000604929 0.000200133 -0.000069433 3 6 0.000715309 -0.001219340 -0.000250100 4 6 -0.000279196 0.000475927 0.000161501 5 6 -0.000279196 0.000475927 -0.000161501 6 6 0.000715309 -0.001219340 0.000250100 7 1 -0.000063523 0.000108283 -0.000159480 8 6 0.000120476 0.000625682 0.000069433 9 6 0.000120476 0.000625682 -0.000069433 10 1 -0.000177259 0.000034772 -0.000025523 11 1 0.000111814 -0.000138845 -0.000070027 12 1 0.000111814 -0.000138845 0.000070027 13 1 -0.000177259 0.000034772 0.000025523 14 1 0.000054531 -0.000092955 -0.000092929 15 1 0.000054531 -0.000092955 0.000092929 16 1 -0.000063523 0.000108283 0.000159480 17 1 0.000056140 0.000171692 -0.000025523 18 1 0.000066636 -0.000165348 -0.000070027 19 1 0.000066636 -0.000165348 0.000070027 20 1 0.000056140 0.000171692 0.000025523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219340 RMS 0.000337370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463364 RMS 0.000119768 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.86D-05 DEPred=-6.76D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 8.4853D-01 1.2238D-01 Trust test= 1.16D+00 RLast= 4.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00302 0.00529 0.01208 0.01677 0.01884 Eigenvalues --- 0.01915 0.02052 0.03199 0.03544 0.03903 Eigenvalues --- 0.04270 0.04696 0.04737 0.04877 0.05074 Eigenvalues --- 0.05101 0.05325 0.07452 0.07704 0.07726 Eigenvalues --- 0.07727 0.07727 0.07771 0.07862 0.08598 Eigenvalues --- 0.08968 0.09414 0.11249 0.12480 0.16000 Eigenvalues --- 0.16080 0.17247 0.18593 0.24338 0.24789 Eigenvalues --- 0.26107 0.26448 0.27429 0.28314 0.28369 Eigenvalues --- 0.30414 0.31848 0.31864 0.31920 0.31920 Eigenvalues --- 0.31920 0.31968 0.31968 0.31968 0.31993 Eigenvalues --- 0.33169 0.33392 0.35799 0.52002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.54799275D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30838 -0.30838 Iteration 1 RMS(Cart)= 0.00121645 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 ClnCor: largest displacement from symmetrization is 6.86D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93423 -0.00015 0.00100 -0.00104 -0.00003 2.93420 R2 2.93033 0.00046 0.00138 0.00108 0.00246 2.93279 R3 2.06284 0.00007 -0.00084 0.00075 -0.00009 2.06275 R4 2.06689 0.00010 -0.00098 0.00099 0.00001 2.06690 R5 2.93033 0.00046 0.00138 0.00108 0.00246 2.93279 R6 2.06689 0.00010 -0.00098 0.00099 0.00001 2.06690 R7 2.06284 0.00007 -0.00084 0.00075 -0.00009 2.06275 R8 2.85378 -0.00046 -0.00142 -0.00090 -0.00232 2.85146 R9 2.93033 0.00046 0.00138 0.00108 0.00246 2.93279 R10 2.06189 0.00015 -0.00061 0.00086 0.00026 2.06214 R11 2.51917 0.00013 0.00066 -0.00059 0.00006 2.51924 R12 2.04841 0.00014 -0.00030 0.00061 0.00031 2.04872 R13 2.85378 -0.00046 -0.00142 -0.00090 -0.00232 2.85146 R14 2.04841 0.00014 -0.00030 0.00061 0.00031 2.04872 R15 2.06189 0.00015 -0.00061 0.00086 0.00026 2.06214 R16 2.93033 0.00046 0.00138 0.00108 0.00246 2.93279 R17 2.93423 -0.00015 0.00100 -0.00104 -0.00003 2.93420 R18 2.06284 0.00007 -0.00084 0.00075 -0.00009 2.06275 R19 2.06689 0.00010 -0.00098 0.00099 0.00001 2.06690 R20 2.06689 0.00010 -0.00098 0.00099 0.00001 2.06690 R21 2.06284 0.00007 -0.00084 0.00075 -0.00009 2.06275 A1 1.90759 -0.00004 -0.00006 -0.00055 -0.00062 1.90697 A2 1.93440 -0.00007 -0.00004 -0.00069 -0.00072 1.93368 A3 1.93526 0.00004 -0.00021 0.00013 -0.00009 1.93517 A4 1.91409 0.00000 0.00013 -0.00053 -0.00040 1.91368 A5 1.90720 -0.00001 -0.00177 0.00109 -0.00068 1.90652 A6 1.86479 0.00008 0.00196 0.00060 0.00255 1.86734 A7 1.90759 -0.00004 -0.00006 -0.00055 -0.00062 1.90697 A8 1.93526 0.00004 -0.00021 0.00013 -0.00009 1.93517 A9 1.93440 -0.00007 -0.00004 -0.00069 -0.00072 1.93368 A10 1.90720 -0.00001 -0.00177 0.00109 -0.00068 1.90652 A11 1.91409 0.00000 0.00013 -0.00053 -0.00040 1.91368 A12 1.86479 0.00008 0.00196 0.00060 0.00255 1.86734 A13 1.88450 0.00008 0.00036 0.00121 0.00157 1.88607 A14 1.88082 -0.00013 -0.00108 -0.00094 -0.00202 1.87879 A15 1.92839 -0.00003 -0.00053 -0.00066 -0.00120 1.92719 A16 1.88450 0.00008 0.00036 0.00121 0.00157 1.88607 A17 1.95486 0.00003 0.00138 -0.00011 0.00127 1.95613 A18 1.92839 -0.00003 -0.00053 -0.00066 -0.00120 1.92719 A19 1.99550 0.00004 0.00040 -0.00039 0.00001 1.99550 A20 2.12681 -0.00004 -0.00116 0.00080 -0.00036 2.12645 A21 2.16088 0.00000 0.00076 -0.00040 0.00036 2.16123 A22 1.99550 0.00004 0.00040 -0.00039 0.00001 1.99550 A23 2.16088 0.00000 0.00076 -0.00040 0.00036 2.16123 A24 2.12681 -0.00004 -0.00116 0.00080 -0.00036 2.12645 A25 1.88450 0.00008 0.00036 0.00121 0.00157 1.88607 A26 1.92839 -0.00003 -0.00053 -0.00066 -0.00120 1.92719 A27 1.88082 -0.00013 -0.00108 -0.00094 -0.00202 1.87879 A28 1.95486 0.00003 0.00138 -0.00011 0.00127 1.95613 A29 1.88450 0.00008 0.00036 0.00121 0.00157 1.88607 A30 1.92839 -0.00003 -0.00053 -0.00066 -0.00120 1.92719 A31 1.90759 -0.00004 -0.00006 -0.00055 -0.00062 1.90697 A32 1.91409 0.00000 0.00013 -0.00053 -0.00040 1.91368 A33 1.90720 -0.00001 -0.00177 0.00109 -0.00068 1.90652 A34 1.93440 -0.00007 -0.00004 -0.00069 -0.00072 1.93368 A35 1.93526 0.00004 -0.00021 0.00013 -0.00009 1.93517 A36 1.86479 0.00008 0.00196 0.00060 0.00255 1.86734 A37 1.90759 -0.00004 -0.00006 -0.00055 -0.00062 1.90697 A38 1.90720 -0.00001 -0.00177 0.00109 -0.00068 1.90652 A39 1.91409 0.00000 0.00013 -0.00053 -0.00040 1.91368 A40 1.93526 0.00004 -0.00021 0.00013 -0.00009 1.93517 A41 1.93440 -0.00007 -0.00004 -0.00069 -0.00072 1.93368 A42 1.86479 0.00008 0.00196 0.00060 0.00255 1.86734 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 2.10355 -0.00002 -0.00237 0.00107 -0.00130 2.10225 D3 -2.11158 0.00007 -0.00009 0.00146 0.00136 -2.11021 D4 2.11158 -0.00007 0.00009 -0.00146 -0.00136 2.11021 D5 -2.06806 -0.00009 -0.00228 -0.00038 -0.00267 -2.07072 D6 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -2.10355 0.00002 0.00237 -0.00107 0.00130 -2.10225 D8 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 D9 2.06806 0.00009 0.00228 0.00038 0.00267 2.07072 D10 0.96117 -0.00007 -0.00069 0.00005 -0.00064 0.96053 D11 3.10447 -0.00000 0.00092 0.00029 0.00120 3.10567 D12 -1.07034 -0.00014 -0.00073 -0.00151 -0.00224 -1.07258 D13 -1.16272 0.00004 -0.00068 0.00158 0.00090 -1.16182 D14 0.98058 0.00011 0.00092 0.00182 0.00274 0.98332 D15 3.08896 -0.00003 -0.00073 0.00003 -0.00070 3.08826 D16 3.08178 -0.00005 -0.00210 0.00054 -0.00156 3.08022 D17 -1.05810 0.00001 -0.00049 0.00078 0.00028 -1.05782 D18 1.05028 -0.00012 -0.00214 -0.00102 -0.00315 1.04712 D19 -0.96117 0.00007 0.00069 -0.00005 0.00064 -0.96053 D20 1.07034 0.00014 0.00073 0.00151 0.00224 1.07258 D21 -3.10447 0.00000 -0.00092 -0.00029 -0.00120 -3.10567 D22 -3.08178 0.00005 0.00210 -0.00054 0.00156 -3.08022 D23 -1.05028 0.00012 0.00214 0.00102 0.00315 -1.04712 D24 1.05810 -0.00001 0.00049 -0.00078 -0.00028 1.05782 D25 1.16272 -0.00004 0.00068 -0.00158 -0.00090 1.16182 D26 -3.08896 0.00003 0.00073 -0.00003 0.00070 -3.08826 D27 -0.98058 -0.00011 -0.00092 -0.00182 -0.00274 -0.98332 D28 1.01455 -0.00003 -0.00045 0.00008 -0.00037 1.01419 D29 -2.12704 -0.00003 -0.00045 0.00008 -0.00037 -2.12741 D30 -1.01455 0.00003 0.00045 -0.00008 0.00037 -1.01419 D31 2.12704 0.00003 0.00045 -0.00008 0.00037 2.12741 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 -1.07034 -0.00014 -0.00073 -0.00151 -0.00224 -1.07258 D35 1.05028 -0.00012 -0.00214 -0.00102 -0.00315 1.04712 D36 3.08896 -0.00003 -0.00073 0.00003 -0.00070 3.08826 D37 0.96117 -0.00007 -0.00069 0.00005 -0.00064 0.96053 D38 3.08178 -0.00005 -0.00210 0.00054 -0.00156 3.08022 D39 -1.16272 0.00004 -0.00068 0.00158 0.00090 -1.16182 D40 3.10447 -0.00000 0.00092 0.00029 0.00120 3.10567 D41 -1.05810 0.00001 -0.00049 0.00078 0.00028 -1.05782 D42 0.98058 0.00011 0.00092 0.00182 0.00274 0.98332 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D46 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D47 -1.01455 0.00003 0.00045 -0.00008 0.00037 -1.01419 D48 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D49 1.01455 -0.00003 -0.00045 0.00008 -0.00037 1.01419 D50 2.12704 0.00003 0.00045 -0.00008 0.00037 2.12741 D51 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D52 -2.12704 -0.00003 -0.00045 0.00008 -0.00037 -2.12741 D53 1.07034 0.00014 0.00073 0.00151 0.00224 1.07258 D54 -3.08896 0.00003 0.00073 -0.00003 0.00070 -3.08826 D55 -1.05028 0.00012 0.00214 0.00102 0.00315 -1.04712 D56 -0.96117 0.00007 0.00069 -0.00005 0.00064 -0.96053 D57 1.16272 -0.00004 0.00068 -0.00158 -0.00090 1.16182 D58 -3.08178 0.00005 0.00210 -0.00054 0.00156 -3.08022 D59 -3.10447 0.00000 -0.00092 -0.00029 -0.00120 -3.10567 D60 -0.98058 -0.00011 -0.00092 -0.00182 -0.00274 -0.98332 D61 1.05810 -0.00001 0.00049 -0.00078 -0.00028 1.05782 D62 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D63 -2.10355 0.00002 0.00237 -0.00107 0.00130 -2.10225 D64 2.11158 -0.00007 0.00009 -0.00146 -0.00136 2.11021 D65 -2.11158 0.00007 -0.00009 0.00146 0.00136 -2.11021 D66 2.06806 0.00009 0.00228 0.00038 0.00267 2.07072 D67 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D68 2.10355 -0.00002 -0.00237 0.00107 -0.00130 2.10225 D69 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D70 -2.06806 -0.00009 -0.00228 -0.00038 -0.00267 -2.07072 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.005284 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-7.732600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004588 0.003530 -0.004109 2 6 0 -0.004588 0.003530 1.548601 3 6 0 1.460348 -0.017832 2.060567 4 6 0 2.156028 -1.203712 1.438808 5 6 0 2.156028 -1.203712 0.105685 6 6 0 1.460348 -0.017832 -0.516074 7 1 0 1.482084 -0.054884 -1.606468 8 6 0 2.156500 1.271303 -0.004109 9 6 0 2.156500 1.271303 1.548601 10 1 0 1.627405 2.145620 1.938379 11 1 0 3.175974 1.316468 1.936074 12 1 0 3.175974 1.316468 -0.391582 13 1 0 1.627405 2.145620 -0.393887 14 1 0 2.611722 -1.980502 -0.497879 15 1 0 2.611722 -1.980502 2.042371 16 1 0 1.482084 -0.054884 3.150961 17 1 0 -0.509596 0.891978 1.938379 18 1 0 -0.541452 -0.864309 1.936074 19 1 0 -0.541452 -0.864309 -0.391582 20 1 0 -0.509596 0.891978 -0.393887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552710 0.000000 3 C 2.531676 1.551968 0.000000 4 C 2.864910 2.477449 1.508929 0.000000 5 C 2.477449 2.864910 2.389947 1.333123 0.000000 6 C 1.551968 2.531676 2.576641 2.389947 1.508929 7 H 2.186587 3.488276 3.667287 3.323810 2.169210 8 C 2.505504 2.947619 2.531676 2.864910 2.477449 9 C 2.947619 2.505504 1.551968 2.477449 2.864910 10 H 3.320423 2.721007 2.173330 3.427395 3.854379 11 H 3.950201 3.462646 2.176976 2.763850 3.277487 12 H 3.462646 3.950201 3.276700 3.277487 2.763850 13 H 2.721007 3.320423 3.276091 3.854379 3.427395 14 H 3.320432 3.869049 3.423942 2.135840 1.084135 15 H 3.869049 3.320432 2.275536 1.084135 2.135840 16 H 3.488276 2.186587 1.091239 2.169210 3.323810 17 H 2.194910 1.093754 2.173330 3.427395 3.854379 18 H 2.192185 1.091560 2.176976 2.763850 3.277487 19 H 1.091560 2.192185 3.276700 3.277487 2.763850 20 H 1.093754 2.194910 3.276091 3.854379 3.427395 6 7 8 9 10 6 C 0.000000 7 H 1.091239 0.000000 8 C 1.551968 2.186587 0.000000 9 C 2.531676 3.488276 1.552710 0.000000 10 H 3.276091 4.174839 2.194910 1.093754 0.000000 11 H 3.276700 4.159264 2.192185 1.091560 1.756577 12 H 2.176976 2.495159 1.091560 2.192185 2.917923 13 H 2.173330 2.516682 1.093754 2.194910 2.332266 14 H 2.275536 2.492600 3.320432 3.869049 4.891739 15 H 3.423942 4.277630 3.869049 3.320432 4.243180 16 H 3.667287 4.757429 3.488276 2.186587 2.516682 17 H 3.276091 4.174839 3.320423 2.721007 2.477578 18 H 3.276700 4.159264 3.950201 3.462646 3.709935 19 H 2.176976 2.495159 3.462646 3.950201 4.380905 20 H 2.173330 2.516682 2.721007 3.320423 3.402625 11 12 13 14 15 11 H 0.000000 12 H 2.327656 0.000000 13 H 2.917923 1.756577 0.000000 14 H 4.136728 3.346594 4.243180 0.000000 15 H 3.346594 4.136728 4.891739 2.540250 0.000000 16 H 2.495159 4.159264 4.174839 4.277630 2.492600 17 H 3.709935 4.380905 3.402625 4.891739 4.243180 18 H 4.309877 4.898267 4.380905 4.136728 3.346594 19 H 4.898267 4.309877 3.709935 3.346594 4.136728 20 H 4.380905 3.709935 2.477578 4.243180 4.891739 16 17 18 19 20 16 H 0.000000 17 H 2.516682 0.000000 18 H 2.495159 1.756577 0.000000 19 H 4.159264 2.917923 2.327656 0.000000 20 H 4.174839 2.332266 2.917923 1.756577 0.000000 Stoichiometry C8H12 Framework group C2V[SGV(C4H4),X(C4H8)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252752 -0.776355 -0.670441 2 6 0 -1.252752 0.776355 -0.670441 3 6 0 0.000000 1.288321 0.089236 4 6 0 0.000000 0.666561 1.464111 5 6 0 -0.000000 -0.666561 1.464111 6 6 0 -0.000000 -1.288321 0.089236 7 1 0 -0.000000 -2.378714 0.132193 8 6 0 1.252752 -0.776355 -0.670441 9 6 0 1.252752 0.776355 -0.670441 10 1 0 1.238789 1.166133 -1.692290 11 1 0 2.154939 1.163828 -0.193549 12 1 0 2.154939 -1.163828 -0.193549 13 1 0 1.238789 -1.166133 -1.692290 14 1 0 0.000000 -1.270125 2.364699 15 1 0 0.000000 1.270125 2.364699 16 1 0 0.000000 2.378714 0.132193 17 1 0 -1.238789 1.166133 -1.692290 18 1 0 -2.154939 1.163828 -0.193549 19 1 0 -2.154939 -1.163828 -0.193549 20 1 0 -1.238789 -1.166133 -1.692290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5732893 2.5120157 2.4620773 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 93 symmetry adapted cartesian basis functions of A1 symmetry. There are 59 symmetry adapted cartesian basis functions of A2 symmetry. There are 59 symmetry adapted cartesian basis functions of B1 symmetry. There are 93 symmetry adapted cartesian basis functions of B2 symmetry. There are 87 symmetry adapted basis functions of A1 symmetry. There are 57 symmetry adapted basis functions of A2 symmetry. There are 57 symmetry adapted basis functions of B1 symmetry. There are 87 symmetry adapted basis functions of B2 symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.4905053701 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 6.10D-06 NBF= 87 57 57 87 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 87 57 57 87 Initial guess from the checkpoint file: "/scratch/webmo-1704971/422283/Gau-2251447.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) Virtual (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A2) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A2) (B2) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1083043323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.145774176 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034872 0.000035783 0.000171769 2 6 0.000034872 0.000035783 -0.000171769 3 6 0.000095593 -0.000162951 0.000010584 4 6 -0.000106494 0.000181534 0.000144790 5 6 -0.000106494 0.000181534 -0.000144790 6 6 0.000095593 -0.000162951 -0.000010584 7 1 -0.000005714 0.000009741 -0.000075583 8 6 -0.000048249 -0.000012979 0.000171769 9 6 -0.000048249 -0.000012979 -0.000171769 10 1 0.000000816 0.000013263 0.000051847 11 1 0.000054097 0.000008161 0.000048349 12 1 0.000054097 0.000008161 -0.000048349 13 1 0.000000816 0.000013263 -0.000051847 14 1 0.000020575 -0.000035073 0.000008516 15 1 0.000020575 -0.000035073 -0.000008516 16 1 -0.000005714 0.000009741 0.000075583 17 1 -0.000011976 0.000005759 0.000051847 18 1 -0.000033519 -0.000043238 0.000048349 19 1 -0.000033519 -0.000043238 -0.000048349 20 1 -0.000011976 0.000005759 -0.000051847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181534 RMS 0.000079377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168449 RMS 0.000031255 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.94D-06 DEPred=-7.73D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 8.4853D-01 4.7551D-02 Trust test= 1.03D+00 RLast= 1.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00301 0.00530 0.01208 0.01677 0.01884 Eigenvalues --- 0.01925 0.02056 0.03205 0.03547 0.03988 Eigenvalues --- 0.04286 0.04690 0.04881 0.04955 0.05072 Eigenvalues --- 0.05085 0.05330 0.07442 0.07649 0.07715 Eigenvalues --- 0.07716 0.07716 0.07759 0.07859 0.08585 Eigenvalues --- 0.09219 0.09404 0.11239 0.12293 0.16000 Eigenvalues --- 0.16251 0.17237 0.18602 0.23021 0.24789 Eigenvalues --- 0.26109 0.26448 0.27525 0.28315 0.28371 Eigenvalues --- 0.30393 0.31848 0.31870 0.31920 0.31920 Eigenvalues --- 0.31920 0.31968 0.31968 0.31968 0.32086 Eigenvalues --- 0.32244 0.33392 0.33492 0.52131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.64676074D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97140 0.04199 -0.01339 Iteration 1 RMS(Cart)= 0.00017771 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.55D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93420 -0.00001 0.00004 -0.00010 -0.00006 2.93414 R2 2.93279 0.00003 -0.00001 0.00021 0.00020 2.93300 R3 2.06275 0.00007 -0.00003 0.00022 0.00019 2.06294 R4 2.06690 0.00003 -0.00004 0.00012 0.00007 2.06697 R5 2.93279 0.00003 -0.00001 0.00021 0.00020 2.93300 R6 2.06690 0.00003 -0.00004 0.00012 0.00007 2.06697 R7 2.06275 0.00007 -0.00003 0.00022 0.00019 2.06294 R8 2.85146 -0.00017 0.00000 -0.00061 -0.00061 2.85085 R9 2.93279 0.00003 -0.00001 0.00021 0.00020 2.93300 R10 2.06214 0.00008 -0.00003 0.00026 0.00023 2.06237 R11 2.51924 0.00010 0.00003 0.00017 0.00020 2.51943 R12 2.04872 0.00003 -0.00002 0.00011 0.00009 2.04880 R13 2.85146 -0.00017 0.00000 -0.00061 -0.00061 2.85085 R14 2.04872 0.00003 -0.00002 0.00011 0.00009 2.04880 R15 2.06214 0.00008 -0.00003 0.00026 0.00023 2.06237 R16 2.93279 0.00003 -0.00001 0.00021 0.00020 2.93300 R17 2.93420 -0.00001 0.00004 -0.00010 -0.00006 2.93414 R18 2.06275 0.00007 -0.00003 0.00022 0.00019 2.06294 R19 2.06690 0.00003 -0.00004 0.00012 0.00007 2.06697 R20 2.06690 0.00003 -0.00004 0.00012 0.00007 2.06697 R21 2.06275 0.00007 -0.00003 0.00022 0.00019 2.06294 A1 1.90697 0.00001 0.00001 0.00011 0.00013 1.90710 A2 1.93368 0.00001 0.00002 0.00006 0.00008 1.93376 A3 1.93517 0.00002 -0.00001 0.00034 0.00033 1.93550 A4 1.91368 -0.00001 0.00002 -0.00021 -0.00019 1.91349 A5 1.90652 -0.00002 -0.00006 -0.00014 -0.00020 1.90632 A6 1.86734 -0.00001 0.00001 -0.00017 -0.00016 1.86718 A7 1.90697 0.00001 0.00001 0.00011 0.00013 1.90710 A8 1.93517 0.00002 -0.00001 0.00034 0.00033 1.93550 A9 1.93368 0.00001 0.00002 0.00006 0.00008 1.93376 A10 1.90652 -0.00002 -0.00006 -0.00014 -0.00020 1.90632 A11 1.91368 -0.00001 0.00002 -0.00021 -0.00019 1.91349 A12 1.86734 -0.00001 0.00001 -0.00017 -0.00016 1.86718 A13 1.88607 -0.00001 -0.00003 -0.00010 -0.00013 1.88594 A14 1.87879 -0.00001 0.00001 -0.00024 -0.00023 1.87857 A15 1.92719 0.00001 0.00001 0.00005 0.00006 1.92725 A16 1.88607 -0.00001 -0.00003 -0.00010 -0.00013 1.88594 A17 1.95613 0.00002 0.00002 0.00032 0.00034 1.95647 A18 1.92719 0.00001 0.00001 0.00005 0.00006 1.92725 A19 1.99550 0.00002 0.00002 0.00019 0.00021 1.99571 A20 2.12645 0.00002 -0.00004 0.00011 0.00007 2.12652 A21 2.16123 -0.00004 0.00002 -0.00030 -0.00028 2.16096 A22 1.99550 0.00002 0.00002 0.00019 0.00021 1.99571 A23 2.16123 -0.00004 0.00002 -0.00030 -0.00028 2.16096 A24 2.12645 0.00002 -0.00004 0.00011 0.00007 2.12652 A25 1.88607 -0.00001 -0.00003 -0.00010 -0.00013 1.88594 A26 1.92719 0.00001 0.00001 0.00005 0.00006 1.92725 A27 1.87879 -0.00001 0.00001 -0.00024 -0.00023 1.87857 A28 1.95613 0.00002 0.00002 0.00032 0.00034 1.95647 A29 1.88607 -0.00001 -0.00003 -0.00010 -0.00013 1.88594 A30 1.92719 0.00001 0.00001 0.00005 0.00006 1.92725 A31 1.90697 0.00001 0.00001 0.00011 0.00013 1.90710 A32 1.91368 -0.00001 0.00002 -0.00021 -0.00019 1.91349 A33 1.90652 -0.00002 -0.00006 -0.00014 -0.00020 1.90632 A34 1.93368 0.00001 0.00002 0.00006 0.00008 1.93376 A35 1.93517 0.00002 -0.00001 0.00034 0.00033 1.93550 A36 1.86734 -0.00001 0.00001 -0.00017 -0.00016 1.86718 A37 1.90697 0.00001 0.00001 0.00011 0.00013 1.90710 A38 1.90652 -0.00002 -0.00006 -0.00014 -0.00020 1.90632 A39 1.91368 -0.00001 0.00002 -0.00021 -0.00019 1.91349 A40 1.93517 0.00002 -0.00001 0.00034 0.00033 1.93550 A41 1.93368 0.00001 0.00002 0.00006 0.00008 1.93376 A42 1.86734 -0.00001 0.00001 -0.00017 -0.00016 1.86718 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.10225 -0.00000 -0.00007 0.00011 0.00004 2.10229 D3 -2.11021 0.00000 -0.00004 0.00015 0.00010 -2.11011 D4 2.11021 -0.00000 0.00004 -0.00015 -0.00010 2.11011 D5 -2.07072 -0.00001 -0.00002 -0.00004 -0.00006 -2.07078 D6 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -2.10225 0.00000 0.00007 -0.00011 -0.00004 -2.10229 D8 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D9 2.07072 0.00001 0.00002 0.00004 0.00006 2.07078 D10 0.96053 -0.00002 -0.00001 -0.00024 -0.00025 0.96028 D11 3.10567 -0.00000 0.00001 0.00012 0.00012 3.10579 D12 -1.07258 0.00001 0.00003 0.00006 0.00009 -1.07249 D13 -1.16182 -0.00003 -0.00006 -0.00026 -0.00031 -1.16213 D14 0.98332 -0.00001 -0.00004 0.00010 0.00006 0.98338 D15 3.08826 0.00000 -0.00001 0.00004 0.00003 3.08829 D16 3.08022 0.00000 -0.00005 0.00015 0.00011 3.08033 D17 -1.05782 0.00002 -0.00003 0.00051 0.00048 -1.05734 D18 1.04712 0.00003 -0.00000 0.00045 0.00045 1.04757 D19 -0.96053 0.00002 0.00001 0.00024 0.00025 -0.96028 D20 1.07258 -0.00001 -0.00003 -0.00006 -0.00009 1.07249 D21 -3.10567 0.00000 -0.00001 -0.00012 -0.00012 -3.10579 D22 -3.08022 -0.00000 0.00005 -0.00015 -0.00011 -3.08033 D23 -1.04712 -0.00003 0.00000 -0.00045 -0.00045 -1.04757 D24 1.05782 -0.00002 0.00003 -0.00051 -0.00048 1.05734 D25 1.16182 0.00003 0.00006 0.00026 0.00031 1.16213 D26 -3.08826 -0.00000 0.00001 -0.00004 -0.00003 -3.08829 D27 -0.98332 0.00001 0.00004 -0.00010 -0.00006 -0.98338 D28 1.01419 -0.00001 -0.00001 -0.00019 -0.00020 1.01398 D29 -2.12741 -0.00001 -0.00001 -0.00019 -0.00020 -2.12761 D30 -1.01419 0.00001 0.00001 0.00019 0.00020 -1.01398 D31 2.12741 0.00001 0.00001 0.00019 0.00020 2.12761 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D34 -1.07258 0.00001 0.00003 0.00006 0.00009 -1.07249 D35 1.04712 0.00003 -0.00000 0.00045 0.00045 1.04757 D36 3.08826 0.00000 -0.00001 0.00004 0.00003 3.08829 D37 0.96053 -0.00002 -0.00001 -0.00024 -0.00025 0.96028 D38 3.08022 0.00000 -0.00005 0.00015 0.00011 3.08033 D39 -1.16182 -0.00003 -0.00006 -0.00026 -0.00031 -1.16213 D40 3.10567 -0.00000 0.00001 0.00012 0.00012 3.10579 D41 -1.05782 0.00002 -0.00003 0.00051 0.00048 -1.05734 D42 0.98332 -0.00001 -0.00004 0.00010 0.00006 0.98338 D43 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 -1.01419 0.00001 0.00001 0.00019 0.00020 -1.01398 D48 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D49 1.01419 -0.00001 -0.00001 -0.00019 -0.00020 1.01398 D50 2.12741 0.00001 0.00001 0.00019 0.00020 2.12761 D51 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D52 -2.12741 -0.00001 -0.00001 -0.00019 -0.00020 -2.12761 D53 1.07258 -0.00001 -0.00003 -0.00006 -0.00009 1.07249 D54 -3.08826 -0.00000 0.00001 -0.00004 -0.00003 -3.08829 D55 -1.04712 -0.00003 0.00000 -0.00045 -0.00045 -1.04757 D56 -0.96053 0.00002 0.00001 0.00024 0.00025 -0.96028 D57 1.16182 0.00003 0.00006 0.00026 0.00031 1.16213 D58 -3.08022 -0.00000 0.00005 -0.00015 -0.00011 -3.08033 D59 -3.10567 0.00000 -0.00001 -0.00012 -0.00012 -3.10579 D60 -0.98332 0.00001 0.00004 -0.00010 -0.00006 -0.98338 D61 1.05782 -0.00002 0.00003 -0.00051 -0.00048 1.05734 D62 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D63 -2.10225 0.00000 0.00007 -0.00011 -0.00004 -2.10229 D64 2.11021 -0.00000 0.00004 -0.00015 -0.00010 2.11011 D65 -2.11021 0.00000 -0.00004 0.00015 0.00010 -2.11011 D66 2.07072 0.00001 0.00002 0.00004 0.00006 2.07078 D67 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D68 2.10225 -0.00000 -0.00007 0.00011 0.00004 2.10229 D69 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D70 -2.07072 -0.00001 -0.00002 -0.00004 -0.00006 -2.07078 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-3.321158D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 -DE/DX = 0.0 ! ! R2 R(1,6) 1.552 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0916 -DE/DX = 0.0001 ! ! R4 R(1,20) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.552 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0938 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0916 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5089 -DE/DX = -0.0002 ! ! R9 R(3,9) 1.552 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0912 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.3331 -DE/DX = 0.0001 ! ! R12 R(4,15) 1.0841 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5089 -DE/DX = -0.0002 ! ! R14 R(5,14) 1.0841 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0912 -DE/DX = 0.0001 ! ! R16 R(6,8) 1.552 -DE/DX = 0.0 ! ! R17 R(8,9) 1.5527 -DE/DX = 0.0 ! ! R18 R(8,12) 1.0916 -DE/DX = 0.0001 ! ! R19 R(8,13) 1.0938 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0938 -DE/DX = 0.0 ! ! R21 R(9,11) 1.0916 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 109.2616 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.7917 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.8773 -DE/DX = 0.0 ! ! A4 A(6,1,19) 109.646 -DE/DX = 0.0 ! ! A5 A(6,1,20) 109.2353 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.9909 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.2616 -DE/DX = 0.0 ! ! A8 A(1,2,17) 110.8773 -DE/DX = 0.0 ! ! A9 A(1,2,18) 110.7917 -DE/DX = 0.0 ! ! A10 A(3,2,17) 109.2353 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.646 -DE/DX = 0.0 ! ! A12 A(17,2,18) 106.9909 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.0639 -DE/DX = 0.0 ! ! A14 A(2,3,9) 107.6469 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.4197 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.0639 -DE/DX = 0.0 ! ! A17 A(4,3,16) 112.0778 -DE/DX = 0.0 ! ! A18 A(9,3,16) 110.4197 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.3339 -DE/DX = 0.0 ! ! A20 A(3,4,15) 121.8366 -DE/DX = 0.0 ! ! A21 A(5,4,15) 123.8295 -DE/DX = 0.0 ! ! A22 A(4,5,6) 114.3339 -DE/DX = 0.0 ! ! A23 A(4,5,14) 123.8295 -DE/DX = 0.0 ! ! A24 A(6,5,14) 121.8366 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.0639 -DE/DX = 0.0 ! ! A26 A(1,6,7) 110.4197 -DE/DX = 0.0 ! ! A27 A(1,6,8) 107.6469 -DE/DX = 0.0 ! ! A28 A(5,6,7) 112.0778 -DE/DX = 0.0 ! ! A29 A(5,6,8) 108.0639 -DE/DX = 0.0 ! ! A30 A(7,6,8) 110.4197 -DE/DX = 0.0 ! ! A31 A(6,8,9) 109.2616 -DE/DX = 0.0 ! ! A32 A(6,8,12) 109.646 -DE/DX = 0.0 ! ! A33 A(6,8,13) 109.2353 -DE/DX = 0.0 ! ! A34 A(9,8,12) 110.7917 -DE/DX = 0.0 ! ! A35 A(9,8,13) 110.8773 -DE/DX = 0.0 ! ! A36 A(12,8,13) 106.9909 -DE/DX = 0.0 ! ! A37 A(3,9,8) 109.2616 -DE/DX = 0.0 ! ! A38 A(3,9,10) 109.2353 -DE/DX = 0.0 ! ! A39 A(3,9,11) 109.646 -DE/DX = 0.0 ! ! A40 A(8,9,10) 110.8773 -DE/DX = 0.0 ! ! A41 A(8,9,11) 110.7917 -DE/DX = 0.0 ! ! A42 A(10,9,11) 106.9909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 120.45 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -120.9064 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 120.9064 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -118.6436 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) 0.0 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -120.45 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) 0.0 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 118.6436 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.0342 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.9417 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -61.4541 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) -66.5674 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) 56.34 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 176.9443 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 176.4839 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) -60.6086 -DE/DX = 0.0 ! ! D18 D(20,1,6,8) 59.9956 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -55.0342 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 61.4541 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -177.9417 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -176.4839 -DE/DX = 0.0 ! ! D23 D(17,2,3,9) -59.9956 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 60.6086 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 66.5674 -DE/DX = 0.0 ! ! D26 D(18,2,3,9) -176.9443 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -56.34 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 58.1086 -DE/DX = 0.0 ! ! D29 D(2,3,4,15) -121.8914 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -58.1086 -DE/DX = 0.0 ! ! D31 D(9,3,4,15) 121.8914 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) 0.0 -DE/DX = 0.0 ! ! D34 D(2,3,9,8) -61.4541 -DE/DX = 0.0 ! ! D35 D(2,3,9,10) 59.9956 -DE/DX = 0.0 ! ! D36 D(2,3,9,11) 176.9443 -DE/DX = 0.0 ! ! D37 D(4,3,9,8) 55.0342 -DE/DX = 0.0 ! ! D38 D(4,3,9,10) 176.4839 -DE/DX = 0.0 ! ! D39 D(4,3,9,11) -66.5674 -DE/DX = 0.0 ! ! D40 D(16,3,9,8) 177.9417 -DE/DX = 0.0 ! ! D41 D(16,3,9,10) -60.6086 -DE/DX = 0.0 ! ! D42 D(16,3,9,11) 56.34 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D44 D(3,4,5,14) 180.0 -DE/DX = 0.0 ! ! D45 D(15,4,5,6) 180.0 -DE/DX = 0.0 ! ! D46 D(15,4,5,14) 0.0 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -58.1086 -DE/DX = 0.0 ! ! D48 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D49 D(4,5,6,8) 58.1086 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 121.8914 -DE/DX = 0.0 ! ! D51 D(14,5,6,7) 0.0 -DE/DX = 0.0 ! ! D52 D(14,5,6,8) -121.8914 -DE/DX = 0.0 ! ! D53 D(1,6,8,9) 61.4541 -DE/DX = 0.0 ! ! D54 D(1,6,8,12) -176.9443 -DE/DX = 0.0 ! ! D55 D(1,6,8,13) -59.9956 -DE/DX = 0.0 ! ! D56 D(5,6,8,9) -55.0342 -DE/DX = 0.0 ! ! D57 D(5,6,8,12) 66.5674 -DE/DX = 0.0 ! ! D58 D(5,6,8,13) -176.4839 -DE/DX = 0.0 ! ! D59 D(7,6,8,9) -177.9417 -DE/DX = 0.0 ! ! D60 D(7,6,8,12) -56.34 -DE/DX = 0.0 ! ! D61 D(7,6,8,13) 60.6086 -DE/DX = 0.0 ! ! D62 D(6,8,9,3) 0.0 -DE/DX = 0.0 ! ! D63 D(6,8,9,10) -120.45 -DE/DX = 0.0 ! ! D64 D(6,8,9,11) 120.9064 -DE/DX = 0.0 ! ! D65 D(12,8,9,3) -120.9064 -DE/DX = 0.0 ! ! D66 D(12,8,9,10) 118.6436 -DE/DX = 0.0 ! ! D67 D(12,8,9,11) 0.0 -DE/DX = 0.0 ! ! D68 D(13,8,9,3) 120.45 -DE/DX = 0.0 ! ! D69 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D70 D(13,8,9,11) -118.6436 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004588 0.003530 -0.004109 2 6 0 -0.004588 0.003530 1.548601 3 6 0 1.460348 -0.017832 2.060567 4 6 0 2.156028 -1.203712 1.438808 5 6 0 2.156028 -1.203712 0.105685 6 6 0 1.460348 -0.017832 -0.516074 7 1 0 1.482084 -0.054884 -1.606468 8 6 0 2.156500 1.271303 -0.004109 9 6 0 2.156500 1.271303 1.548601 10 1 0 1.627405 2.145620 1.938379 11 1 0 3.175974 1.316468 1.936074 12 1 0 3.175974 1.316468 -0.391582 13 1 0 1.627405 2.145620 -0.393887 14 1 0 2.611722 -1.980502 -0.497879 15 1 0 2.611722 -1.980502 2.042371 16 1 0 1.482084 -0.054884 3.150961 17 1 0 -0.509596 0.891978 1.938379 18 1 0 -0.541452 -0.864309 1.936074 19 1 0 -0.541452 -0.864309 -0.391582 20 1 0 -0.509596 0.891978 -0.393887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552710 0.000000 3 C 2.531676 1.551968 0.000000 4 C 2.864910 2.477449 1.508929 0.000000 5 C 2.477449 2.864910 2.389947 1.333123 0.000000 6 C 1.551968 2.531676 2.576641 2.389947 1.508929 7 H 2.186587 3.488276 3.667287 3.323810 2.169210 8 C 2.505504 2.947619 2.531676 2.864910 2.477449 9 C 2.947619 2.505504 1.551968 2.477449 2.864910 10 H 3.320423 2.721007 2.173330 3.427395 3.854379 11 H 3.950201 3.462646 2.176976 2.763850 3.277487 12 H 3.462646 3.950201 3.276700 3.277487 2.763850 13 H 2.721007 3.320423 3.276091 3.854379 3.427395 14 H 3.320432 3.869049 3.423942 2.135840 1.084135 15 H 3.869049 3.320432 2.275536 1.084135 2.135840 16 H 3.488276 2.186587 1.091239 2.169210 3.323810 17 H 2.194910 1.093754 2.173330 3.427395 3.854379 18 H 2.192185 1.091560 2.176976 2.763850 3.277487 19 H 1.091560 2.192185 3.276700 3.277487 2.763850 20 H 1.093754 2.194910 3.276091 3.854379 3.427395 6 7 8 9 10 6 C 0.000000 7 H 1.091239 0.000000 8 C 1.551968 2.186587 0.000000 9 C 2.531676 3.488276 1.552710 0.000000 10 H 3.276091 4.174839 2.194910 1.093754 0.000000 11 H 3.276700 4.159264 2.192185 1.091560 1.756577 12 H 2.176976 2.495159 1.091560 2.192185 2.917923 13 H 2.173330 2.516682 1.093754 2.194910 2.332266 14 H 2.275536 2.492600 3.320432 3.869049 4.891739 15 H 3.423942 4.277630 3.869049 3.320432 4.243180 16 H 3.667287 4.757429 3.488276 2.186587 2.516682 17 H 3.276091 4.174839 3.320423 2.721007 2.477578 18 H 3.276700 4.159264 3.950201 3.462646 3.709935 19 H 2.176976 2.495159 3.462646 3.950201 4.380905 20 H 2.173330 2.516682 2.721007 3.320423 3.402625 11 12 13 14 15 11 H 0.000000 12 H 2.327656 0.000000 13 H 2.917923 1.756577 0.000000 14 H 4.136728 3.346594 4.243180 0.000000 15 H 3.346594 4.136728 4.891739 2.540250 0.000000 16 H 2.495159 4.159264 4.174839 4.277630 2.492600 17 H 3.709935 4.380905 3.402625 4.891739 4.243180 18 H 4.309877 4.898267 4.380905 4.136728 3.346594 19 H 4.898267 4.309877 3.709935 3.346594 4.136728 20 H 4.380905 3.709935 2.477578 4.243180 4.891739 16 17 18 19 20 16 H 0.000000 17 H 2.516682 0.000000 18 H 2.495159 1.756577 0.000000 19 H 4.159264 2.917923 2.327656 0.000000 20 H 4.174839 2.332266 2.917923 1.756577 0.000000 Stoichiometry C8H12 Framework group C2V[SGV(C4H4),X(C4H8)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252752 -0.776355 -0.670441 2 6 0 -1.252752 0.776355 -0.670441 3 6 0 0.000000 1.288321 0.089236 4 6 0 -0.000000 0.666561 1.464111 5 6 0 0.000000 -0.666561 1.464111 6 6 0 -0.000000 -1.288321 0.089236 7 1 0 -0.000000 -2.378714 0.132193 8 6 0 1.252752 -0.776355 -0.670441 9 6 0 1.252752 0.776355 -0.670441 10 1 0 1.238789 1.166133 -1.692290 11 1 0 2.154939 1.163828 -0.193549 12 1 0 2.154939 -1.163828 -0.193549 13 1 0 1.238789 -1.166133 -1.692290 14 1 0 -0.000000 -1.270125 2.364699 15 1 0 0.000000 1.270125 2.364699 16 1 0 0.000000 2.378714 0.132193 17 1 0 -1.238789 1.166133 -1.692290 18 1 0 -2.154939 1.163828 -0.193549 19 1 0 -2.154939 -1.163828 -0.193549 20 1 0 -1.238789 -1.166133 -1.692290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5732893 2.5120157 2.4620773 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) Virtual (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A2) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (A2) (B2) (A2) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17195 -10.17191 -10.16259 -10.16258 -10.16240 Alpha occ. eigenvalues -- -10.16238 -10.15861 -10.15774 -0.86324 -0.74922 Alpha occ. eigenvalues -- -0.74129 -0.73683 -0.60624 -0.59426 -0.58352 Alpha occ. eigenvalues -- -0.51434 -0.47869 -0.47336 -0.44802 -0.41037 Alpha occ. eigenvalues -- -0.38490 -0.38232 -0.38200 -0.37232 -0.36493 Alpha occ. eigenvalues -- -0.35476 -0.30322 -0.29675 -0.29142 -0.24696 Alpha virt. eigenvalues -- -0.00061 0.00496 0.01986 0.02212 0.02793 Alpha virt. eigenvalues -- 0.04421 0.04514 0.04710 0.05101 0.05863 Alpha virt. eigenvalues -- 0.06756 0.08578 0.09227 0.09965 0.10019 Alpha virt. eigenvalues -- 0.10534 0.10731 0.13184 0.14016 0.14254 Alpha virt. eigenvalues -- 0.14271 0.14321 0.14712 0.15694 0.15876 Alpha virt. eigenvalues -- 0.15937 0.17593 0.17681 0.18187 0.19003 Alpha virt. eigenvalues -- 0.19209 0.19397 0.20483 0.21188 0.21613 Alpha virt. eigenvalues -- 0.21924 0.22418 0.24163 0.24281 0.24618 Alpha virt. eigenvalues -- 0.24953 0.26063 0.26345 0.26416 0.28224 Alpha virt. eigenvalues -- 0.28540 0.31188 0.33787 0.35320 0.35393 Alpha virt. eigenvalues -- 0.36230 0.37049 0.39377 0.40086 0.41421 Alpha virt. eigenvalues -- 0.43202 0.44014 0.46391 0.46652 0.47826 Alpha virt. eigenvalues -- 0.48676 0.49590 0.51672 0.51828 0.53584 Alpha virt. eigenvalues -- 0.56710 0.57149 0.57295 0.57359 0.57391 Alpha virt. eigenvalues -- 0.60838 0.61294 0.61795 0.62486 0.64068 Alpha virt. eigenvalues -- 0.65465 0.65575 0.66564 0.67092 0.68010 Alpha virt. eigenvalues -- 0.68724 0.70098 0.71084 0.71961 0.72871 Alpha virt. eigenvalues -- 0.72999 0.75454 0.76243 0.76682 0.76994 Alpha virt. eigenvalues -- 0.78822 0.81974 0.82473 0.85009 0.86478 Alpha virt. eigenvalues -- 0.90933 0.92679 0.97267 0.97346 1.00799 Alpha virt. eigenvalues -- 1.01309 1.01922 1.05151 1.08584 1.11295 Alpha virt. eigenvalues -- 1.12252 1.17125 1.17819 1.20169 1.20372 Alpha virt. eigenvalues -- 1.20942 1.21704 1.24110 1.26746 1.29112 Alpha virt. eigenvalues -- 1.29793 1.31297 1.31841 1.34257 1.36639 Alpha virt. eigenvalues -- 1.37507 1.37738 1.39905 1.40391 1.42758 Alpha virt. eigenvalues -- 1.43842 1.45084 1.46119 1.46268 1.46439 Alpha virt. eigenvalues -- 1.47048 1.51002 1.51474 1.51935 1.56490 Alpha virt. eigenvalues -- 1.62236 1.67951 1.73289 1.73964 1.77323 Alpha virt. eigenvalues -- 1.80995 1.88074 1.90008 1.90606 1.92756 Alpha virt. eigenvalues -- 1.93737 1.95997 1.96855 2.01267 2.02071 Alpha virt. eigenvalues -- 2.02614 2.08321 2.14840 2.17787 2.19670 Alpha virt. eigenvalues -- 2.24911 2.25072 2.28748 2.28956 2.34141 Alpha virt. eigenvalues -- 2.34161 2.38282 2.39413 2.39976 2.42800 Alpha virt. eigenvalues -- 2.44440 2.48721 2.49880 2.57491 2.57666 Alpha virt. eigenvalues -- 2.68741 2.68780 2.70191 2.72156 2.74244 Alpha virt. eigenvalues -- 2.74635 2.76493 2.78410 2.79313 2.80674 Alpha virt. eigenvalues -- 2.83040 2.83994 2.86153 2.89371 2.92604 Alpha virt. eigenvalues -- 2.95134 2.96813 3.01045 3.01602 3.02675 Alpha virt. eigenvalues -- 3.14731 3.15833 3.16051 3.21735 3.24263 Alpha virt. eigenvalues -- 3.26140 3.28546 3.30318 3.35032 3.40098 Alpha virt. eigenvalues -- 3.43775 3.44357 3.46523 3.47674 3.48241 Alpha virt. eigenvalues -- 3.51027 3.55292 3.56124 3.56165 3.57898 Alpha virt. eigenvalues -- 3.59538 3.60815 3.61151 3.63392 3.64617 Alpha virt. eigenvalues -- 3.65471 3.66890 3.67510 3.69071 3.71168 Alpha virt. eigenvalues -- 3.73282 3.73497 3.74490 3.75517 3.79632 Alpha virt. eigenvalues -- 3.80183 3.81082 3.84899 3.85353 3.90035 Alpha virt. eigenvalues -- 3.91782 3.97536 3.98754 4.02214 4.03886 Alpha virt. eigenvalues -- 4.08765 4.20776 4.21464 4.23350 4.33033 Alpha virt. eigenvalues -- 4.35236 4.42739 4.43369 4.44676 4.46838 Alpha virt. eigenvalues -- 4.48451 4.56102 4.59104 4.66080 5.00400 Alpha virt. eigenvalues -- 23.81207 23.85816 23.88277 23.96839 24.05088 Alpha virt. eigenvalues -- 24.08337 24.18223 24.35366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206662 0.223377 0.004505 -0.079410 -0.000189 0.289535 2 C 0.223377 5.206662 0.289535 -0.000189 -0.079410 0.004505 3 C 0.004505 0.289535 4.949245 0.233707 -0.016724 -0.084993 4 C -0.079410 -0.000189 0.233707 5.120570 0.625426 -0.016724 5 C -0.000189 -0.079410 -0.016724 0.625426 5.120570 0.233707 6 C 0.289535 0.004505 -0.084993 -0.016724 0.233707 4.949245 7 H -0.036158 0.007378 0.003768 0.020721 -0.066428 0.432492 8 C -0.032981 -0.122630 0.004505 -0.079410 -0.000189 0.289535 9 C -0.122630 -0.032981 0.289535 -0.000189 -0.079410 0.004505 10 H 0.005398 -0.005340 -0.081593 0.021380 0.000108 0.021054 11 H -0.008441 0.030057 -0.029190 0.009958 -0.011094 0.005870 12 H 0.030057 -0.008441 0.005870 -0.011094 0.009958 -0.029190 13 H -0.005340 0.005398 0.021054 0.000108 0.021380 -0.081593 14 H -0.003399 0.001157 -0.002688 -0.039298 0.384397 0.002077 15 H 0.001157 -0.003399 0.002077 0.384397 -0.039298 -0.002688 16 H 0.007378 -0.036158 0.432492 -0.066428 0.020721 0.003768 17 H -0.064380 0.446701 -0.081593 0.021380 0.000108 0.021054 18 H -0.017194 0.368180 -0.029190 0.009958 -0.011094 0.005870 19 H 0.368180 -0.017194 0.005870 -0.011094 0.009958 -0.029190 20 H 0.446701 -0.064380 0.021054 0.000108 0.021380 -0.081593 7 8 9 10 11 12 1 C -0.036158 -0.032981 -0.122630 0.005398 -0.008441 0.030057 2 C 0.007378 -0.122630 -0.032981 -0.005340 0.030057 -0.008441 3 C 0.003768 0.004505 0.289535 -0.081593 -0.029190 0.005870 4 C 0.020721 -0.079410 -0.000189 0.021380 0.009958 -0.011094 5 C -0.066428 -0.000189 -0.079410 0.000108 -0.011094 0.009958 6 C 0.432492 0.289535 0.004505 0.021054 0.005870 -0.029190 7 H 0.630062 -0.036158 0.007378 -0.000324 -0.000315 -0.005524 8 C -0.036158 5.206662 0.223377 -0.064380 -0.017194 0.368180 9 C 0.007378 0.223377 5.206662 0.446701 0.368180 -0.017194 10 H -0.000324 -0.064380 0.446701 0.623879 -0.044159 0.007247 11 H -0.000315 -0.017194 0.368180 -0.044159 0.622127 -0.019418 12 H -0.005524 0.368180 -0.017194 0.007247 -0.019418 0.622127 13 H -0.004325 0.446701 -0.064380 -0.017697 0.007247 -0.044159 14 H -0.007965 -0.003399 0.001157 0.000113 -0.000029 0.000659 15 H -0.000293 0.001157 -0.003399 -0.000434 0.000659 -0.000029 16 H 0.000128 0.007378 -0.036158 -0.004325 -0.005524 -0.000315 17 H -0.000324 0.005398 -0.005340 0.002144 0.000303 -0.000103 18 H -0.000315 -0.008441 0.030057 0.000303 -0.000662 0.000156 19 H -0.005524 0.030057 -0.008441 -0.000103 0.000156 -0.000662 20 H -0.004325 -0.005340 0.005398 -0.000884 -0.000103 0.000303 13 14 15 16 17 18 1 C -0.005340 -0.003399 0.001157 0.007378 -0.064380 -0.017194 2 C 0.005398 0.001157 -0.003399 -0.036158 0.446701 0.368180 3 C 0.021054 -0.002688 0.002077 0.432492 -0.081593 -0.029190 4 C 0.000108 -0.039298 0.384397 -0.066428 0.021380 0.009958 5 C 0.021380 0.384397 -0.039298 0.020721 0.000108 -0.011094 6 C -0.081593 0.002077 -0.002688 0.003768 0.021054 0.005870 7 H -0.004325 -0.007965 -0.000293 0.000128 -0.000324 -0.000315 8 C 0.446701 -0.003399 0.001157 0.007378 0.005398 -0.008441 9 C -0.064380 0.001157 -0.003399 -0.036158 -0.005340 0.030057 10 H -0.017697 0.000113 -0.000434 -0.004325 0.002144 0.000303 11 H 0.007247 -0.000029 0.000659 -0.005524 0.000303 -0.000662 12 H -0.044159 0.000659 -0.000029 -0.000315 -0.000103 0.000156 13 H 0.623879 -0.000434 0.000113 -0.000324 -0.000884 -0.000103 14 H -0.000434 0.600291 -0.008417 -0.000293 0.000113 -0.000029 15 H 0.000113 -0.008417 0.600291 -0.007965 -0.000434 0.000659 16 H -0.000324 -0.000293 -0.007965 0.630062 -0.004325 -0.005524 17 H -0.000884 0.000113 -0.000434 -0.004325 0.623879 -0.044159 18 H -0.000103 -0.000029 0.000659 -0.005524 -0.044159 0.622127 19 H 0.000303 0.000659 -0.000029 -0.000315 0.007247 -0.019418 20 H 0.002144 -0.000434 0.000113 -0.000324 -0.017697 0.007247 19 20 1 C 0.368180 0.446701 2 C -0.017194 -0.064380 3 C 0.005870 0.021054 4 C -0.011094 0.000108 5 C 0.009958 0.021380 6 C -0.029190 -0.081593 7 H -0.005524 -0.004325 8 C 0.030057 -0.005340 9 C -0.008441 0.005398 10 H -0.000103 -0.000884 11 H 0.000156 -0.000103 12 H -0.000662 0.000303 13 H 0.000303 0.002144 14 H 0.000659 -0.000434 15 H -0.000029 0.000113 16 H -0.000315 -0.000324 17 H 0.007247 -0.017697 18 H -0.019418 0.007247 19 H 0.622127 -0.044159 20 H -0.044159 0.623879 Mulliken charges: 1 1 C -0.212826 2 C -0.212826 3 C 0.062753 4 C -0.143876 5 C -0.143876 6 C 0.062753 7 H 0.066048 8 C -0.212826 9 C -0.212826 10 H 0.090911 11 H 0.091572 12 H 0.091572 13 H 0.090911 14 H 0.075761 15 H 0.075761 16 H 0.066048 17 H 0.090911 18 H 0.091572 19 H 0.091572 20 H 0.090911 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030343 2 C -0.030343 3 C 0.128801 4 C -0.068115 5 C -0.068115 6 C 0.128801 8 C -0.030343 9 C -0.030343 Electronic spatial extent (au): = 780.4482 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.2834 Tot= 0.2834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1706 YY= -49.3215 ZZ= -50.4028 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5389 YY= 1.3101 ZZ= 0.2288 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.3308 XYY= -0.0000 XXY= 0.0000 XXZ= -0.6194 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.4882 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.6696 YYYY= -373.8409 ZZZZ= -343.0886 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -127.7427 XXZZ= -130.9129 YYZZ= -117.2670 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.904905053701D+02 E-N=-1.504192983587D+03 KE= 3.106443807791D+02 Symmetry A1 KE= 1.157486150465D+02 Symmetry A2 KE= 3.962953146271D+01 Symmetry B1 KE= 4.393795474825D+01 Symmetry B2 KE= 1.113282795216D+02 B after Tr= -0.005117 0.008723 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,6,B7,1,A6,2,D5,0 C,3,B8,2,A7,1,D6,0 H,9,B9,3,A8,2,D7,0 H,9,B10,3,A9,2,D8,0 H,8,B11,6,A10,1,D9,0 H,8,B12,6,A11,1,D10,0 H,5,B13,4,A12,3,D11,0 H,4,B14,3,A13,2,D12,0 H,3,B15,2,A14,1,D13,0 H,2,B16,1,A15,6,D14,0 H,2,B17,1,A16,6,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.55270987 B2=1.55196806 B3=1.50892896 B4=1.33312284 B5=1.55196806 B6=1.09123947 B7=1.55196806 B8=1.55196806 B9=1.09375396 B10=1.09155974 B11=1.09155974 B12=1.09375396 B13=1.08413481 B14=1.08413481 B15=1.09123947 B16=1.09375396 B17=1.09155974 B18=1.09155974 B19=1.09375396 A1=109.26159325 A2=108.06386821 A3=114.33389211 A4=109.26159325 A5=110.41974379 A6=107.64692178 A7=107.64692178 A8=109.23532164 A9=109.64603576 A10=109.64603576 A11=109.23532164 A12=123.82953318 A13=121.83657471 A14=110.41974379 A15=110.87725947 A16=110.79172045 A17=110.79172045 A18=110.87725947 D1=-55.03417615 D2=58.10855061 D3=0. D4=177.94166756 D5=-61.45405702 D6=61.45405702 D7=59.99563016 D8=176.94431737 D9=-176.94431737 D10=-59.99563016 D11=180. D12=-121.89144939 D13=-177.94166756 D14=120.45002112 D15=-120.90635401 D16=120.90635401 D17=-120.45002112 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H12\ESSELMAN\24-Oct-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H12\\0,1\C,-0.004588482,0.00 35301725,-0.0041086253\C,-0.0045884867,0.0035301788,1.5486012405\C,1.4 603482008,-0.0178323079,2.0605670528\C,2.1560283285,-1.2037122027,1.43 8807739\C,2.1560283325,-1.2037122081,0.1056848991\C,1.4603482086,-0.01 78323184,-0.5160744286\H,1.4820842506,-0.0548843103,-1.6064680648\C,2. 1564995421,1.2713027339,-0.004108624\C,2.1564995374,1.2713027402,1.548 6012418\H,1.6274052181,2.1456196247,1.9383792584\H,3.1759736418,1.3164 677569,1.936074247\H,3.1759736488,1.3164677474,-0.3915816233\H,1.62740 52251,2.1456196152,-0.3938866508\H,2.6117215423,-1.9805022787,-0.49787 88276\H,2.6117215347,-1.9805022684,2.0423714747\H,1.4820842363,-0.0548 842909,3.1509606895\H,-0.509595552,0.8919775195,1.9383792571\H,-0.5414 521442,-0.8643089435,1.9360742447\H,-0.5414521372,-0.864308953,-0.3915 816256\H,-0.509595545,0.89197751,-0.3938866521\\Version=ES64L-G16RevC. 01\State=1-A1\HF=-312.1457742\RMSD=6.158e-09\RMSF=7.938e-05\Dipole=-0. 0564208,0.0961768,0.\Quadrupole=-0.8076619,-0.1663636,0.9740254,-0.573 6133,0.,0.\PG=C02V [SGV(C4H4),X(C4H8)]\\@ The archive entry for this job was punched. ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 9 minutes 22.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 39.6 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Oct 24 16:41:21 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/422283/Gau-2251447.chk" ----- C8H12 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.004588482,0.0035301725,-0.0041086253 C,0,-0.0045884867,0.0035301788,1.5486012405 C,0,1.4603482008,-0.0178323079,2.0605670528 C,0,2.1560283285,-1.2037122027,1.438807739 C,0,2.1560283325,-1.2037122081,0.1056848991 C,0,1.4603482086,-0.0178323184,-0.5160744286 H,0,1.4820842506,-0.0548843103,-1.6064680648 C,0,2.1564995421,1.2713027339,-0.004108624 C,0,2.1564995374,1.2713027402,1.5486012418 H,0,1.6274052181,2.1456196247,1.9383792584 H,0,3.1759736418,1.3164677569,1.936074247 H,0,3.1759736488,1.3164677474,-0.3915816233 H,0,1.6274052251,2.1456196152,-0.3938866508 H,0,2.6117215423,-1.9805022787,-0.4978788276 H,0,2.6117215347,-1.9805022684,2.0423714747 H,0,1.4820842363,-0.0548842909,3.1509606895 H,0,-0.509595552,0.8919775195,1.9383792571 H,0,-0.5414521442,-0.8643089435,1.9360742447 H,0,-0.5414521372,-0.864308953,-0.3915816256 H,0,-0.509595545,0.89197751,-0.3938866521 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.552 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.552 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.0916 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5089 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.552 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0912 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3331 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0841 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5089 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0841 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.552 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.5527 calculate D2E/DX2 analytically ! ! R18 R(8,12) 1.0916 calculate D2E/DX2 analytically ! ! R19 R(8,13) 1.0938 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.0938 calculate D2E/DX2 analytically ! ! R21 R(9,11) 1.0916 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.2616 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 110.7917 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.8773 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 109.646 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 109.2353 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 106.9909 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.2616 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 110.8773 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 110.7917 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 109.2353 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 109.646 calculate D2E/DX2 analytically ! ! A12 A(17,2,18) 106.9909 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.0639 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 107.6469 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 110.4197 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.0639 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 112.0778 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 110.4197 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.3339 calculate D2E/DX2 analytically ! ! A20 A(3,4,15) 121.8366 calculate D2E/DX2 analytically ! ! A21 A(5,4,15) 123.8295 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 114.3339 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 123.8295 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 121.8366 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.0639 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 110.4197 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 107.6469 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 112.0778 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 108.0639 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 110.4197 calculate D2E/DX2 analytically ! ! A31 A(6,8,9) 109.2616 calculate D2E/DX2 analytically ! ! A32 A(6,8,12) 109.646 calculate D2E/DX2 analytically ! ! A33 A(6,8,13) 109.2353 calculate D2E/DX2 analytically ! ! A34 A(9,8,12) 110.7917 calculate D2E/DX2 analytically ! ! A35 A(9,8,13) 110.8773 calculate D2E/DX2 analytically ! ! A36 A(12,8,13) 106.9909 calculate D2E/DX2 analytically ! ! A37 A(3,9,8) 109.2616 calculate D2E/DX2 analytically ! ! A38 A(3,9,10) 109.2353 calculate D2E/DX2 analytically ! ! A39 A(3,9,11) 109.646 calculate D2E/DX2 analytically ! ! A40 A(8,9,10) 110.8773 calculate D2E/DX2 analytically ! ! A41 A(8,9,11) 110.7917 calculate D2E/DX2 analytically ! ! A42 A(10,9,11) 106.9909 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 120.45 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -120.9064 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 120.9064 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,17) -118.6436 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,18) 0.0 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -120.45 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,17) 0.0 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,18) 118.6436 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.0342 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.9417 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -61.4541 calculate D2E/DX2 analytically ! ! D13 D(19,1,6,5) -66.5674 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,7) 56.34 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) 176.9443 calculate D2E/DX2 analytically ! ! D16 D(20,1,6,5) 176.4839 calculate D2E/DX2 analytically ! ! D17 D(20,1,6,7) -60.6086 calculate D2E/DX2 analytically ! ! D18 D(20,1,6,8) 59.9956 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -55.0342 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 61.4541 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -177.9417 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,4) -176.4839 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,9) -59.9956 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,16) 60.6086 calculate D2E/DX2 analytically ! ! D25 D(18,2,3,4) 66.5674 calculate D2E/DX2 analytically ! ! D26 D(18,2,3,9) -176.9443 calculate D2E/DX2 analytically ! ! D27 D(18,2,3,16) -56.34 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 58.1086 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,15) -121.8914 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) -58.1086 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,15) 121.8914 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D34 D(2,3,9,8) -61.4541 calculate D2E/DX2 analytically ! ! D35 D(2,3,9,10) 59.9956 calculate D2E/DX2 analytically ! ! D36 D(2,3,9,11) 176.9443 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,8) 55.0342 calculate D2E/DX2 analytically ! ! D38 D(4,3,9,10) 176.4839 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,11) -66.5674 calculate D2E/DX2 analytically ! ! D40 D(16,3,9,8) 177.9417 calculate D2E/DX2 analytically ! ! D41 D(16,3,9,10) -60.6086 calculate D2E/DX2 analytically ! ! D42 D(16,3,9,11) 56.34 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D45 D(15,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D46 D(15,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -58.1086 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,8) 58.1086 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 121.8914 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,8) -121.8914 calculate D2E/DX2 analytically ! ! D53 D(1,6,8,9) 61.4541 calculate D2E/DX2 analytically ! ! D54 D(1,6,8,12) -176.9443 calculate D2E/DX2 analytically ! ! D55 D(1,6,8,13) -59.9956 calculate D2E/DX2 analytically ! ! D56 D(5,6,8,9) -55.0342 calculate D2E/DX2 analytically ! ! D57 D(5,6,8,12) 66.5674 calculate D2E/DX2 analytically ! ! D58 D(5,6,8,13) -176.4839 calculate D2E/DX2 analytically ! ! D59 D(7,6,8,9) -177.9417 calculate D2E/DX2 analytically ! ! D60 D(7,6,8,12) -56.34 calculate D2E/DX2 analytically ! ! D61 D(7,6,8,13) 60.6086 calculate D2E/DX2 analytically ! ! D62 D(6,8,9,3) 0.0 calculate D2E/DX2 analytically ! ! D63 D(6,8,9,10) -120.45 calculate D2E/DX2 analytically ! ! D64 D(6,8,9,11) 120.9064 calculate D2E/DX2 analytically ! ! D65 D(12,8,9,3) -120.9064 calculate D2E/DX2 analytically ! ! D66 D(12,8,9,10) 118.6436 calculate D2E/DX2 analytically ! ! D67 D(12,8,9,11) 0.0 calculate D2E/DX2 analytically ! ! D68 D(13,8,9,3) 120.45 calculate D2E/DX2 analytically ! ! D69 D(13,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D70 D(13,8,9,11) -118.6436 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004588 0.003530 -0.004109 2 6 0 -0.004588 0.003530 1.548601 3 6 0 1.460348 -0.017832 2.060567 4 6 0 2.156028 -1.203712 1.438808 5 6 0 2.156028 -1.203712 0.105685 6 6 0 1.460348 -0.017832 -0.516074 7 1 0 1.482084 -0.054884 -1.606468 8 6 0 2.156500 1.271303 -0.004109 9 6 0 2.156500 1.271303 1.548601 10 1 0 1.627405 2.145620 1.938379 11 1 0 3.175974 1.316468 1.936074 12 1 0 3.175974 1.316468 -0.391582 13 1 0 1.627405 2.145620 -0.393887 14 1 0 2.611722 -1.980502 -0.497879 15 1 0 2.611722 -1.980502 2.042371 16 1 0 1.482084 -0.054884 3.150961 17 1 0 -0.509596 0.891978 1.938379 18 1 0 -0.541452 -0.864309 1.936074 19 1 0 -0.541452 -0.864309 -0.391582 20 1 0 -0.509596 0.891978 -0.393887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552710 0.000000 3 C 2.531676 1.551968 0.000000 4 C 2.864910 2.477449 1.508929 0.000000 5 C 2.477449 2.864910 2.389947 1.333123 0.000000 6 C 1.551968 2.531676 2.576641 2.389947 1.508929 7 H 2.186587 3.488276 3.667287 3.323810 2.169210 8 C 2.505504 2.947619 2.531676 2.864910 2.477449 9 C 2.947619 2.505504 1.551968 2.477449 2.864910 10 H 3.320423 2.721007 2.173330 3.427395 3.854379 11 H 3.950201 3.462646 2.176976 2.763850 3.277487 12 H 3.462646 3.950201 3.276700 3.277487 2.763850 13 H 2.721007 3.320423 3.276091 3.854379 3.427395 14 H 3.320432 3.869049 3.423942 2.135840 1.084135 15 H 3.869049 3.320432 2.275536 1.084135 2.135840 16 H 3.488276 2.186587 1.091239 2.169210 3.323810 17 H 2.194910 1.093754 2.173330 3.427395 3.854379 18 H 2.192185 1.091560 2.176976 2.763850 3.277487 19 H 1.091560 2.192185 3.276700 3.277487 2.763850 20 H 1.093754 2.194910 3.276091 3.854379 3.427395 6 7 8 9 10 6 C 0.000000 7 H 1.091239 0.000000 8 C 1.551968 2.186587 0.000000 9 C 2.531676 3.488276 1.552710 0.000000 10 H 3.276091 4.174839 2.194910 1.093754 0.000000 11 H 3.276700 4.159264 2.192185 1.091560 1.756577 12 H 2.176976 2.495159 1.091560 2.192185 2.917923 13 H 2.173330 2.516682 1.093754 2.194910 2.332266 14 H 2.275536 2.492600 3.320432 3.869049 4.891739 15 H 3.423942 4.277630 3.869049 3.320432 4.243180 16 H 3.667287 4.757429 3.488276 2.186587 2.516682 17 H 3.276091 4.174839 3.320423 2.721007 2.477578 18 H 3.276700 4.159264 3.950201 3.462646 3.709935 19 H 2.176976 2.495159 3.462646 3.950201 4.380905 20 H 2.173330 2.516682 2.721007 3.320423 3.402625 11 12 13 14 15 11 H 0.000000 12 H 2.327656 0.000000 13 H 2.917923 1.756577 0.000000 14 H 4.136728 3.346594 4.243180 0.000000 15 H 3.346594 4.136728 4.891739 2.540250 0.000000 16 H 2.495159 4.159264 4.174839 4.277630 2.492600 17 H 3.709935 4.380905 3.402625 4.891739 4.243180 18 H 4.309877 4.898267 4.380905 4.136728 3.346594 19 H 4.898267 4.309877 3.709935 3.346594 4.136728 20 H 4.380905 3.709935 2.477578 4.243180 4.891739 16 17 18 19 20 16 H 0.000000 17 H 2.516682 0.000000 18 H 2.495159 1.756577 0.000000 19 H 4.159264 2.917923 2.327656 0.000000 20 H 4.174839 2.332266 2.917923 1.756577 0.000000 Stoichiometry C8H12 Framework group C2V[SGV(C4H4),X(C4H8)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252752 -0.776355 -0.670441 2 6 0 -1.252752 0.776355 -0.670441 3 6 0 0.000000 1.288321 0.089236 4 6 0 -0.000000 0.666561 1.464111 5 6 0 -0.000000 -0.666561 1.464111 6 6 0 -0.000000 -1.288321 0.089236 7 1 0 -0.000000 -2.378714 0.132193 8 6 0 1.252752 -0.776355 -0.670441 9 6 0 1.252752 0.776355 -0.670441 10 1 0 1.238789 1.166133 -1.692290 11 1 0 2.154939 1.163828 -0.193549 12 1 0 2.154939 -1.163828 -0.193549 13 1 0 1.238789 -1.166133 -1.692290 14 1 0 -0.000000 -1.270125 2.364699 15 1 0 0.000000 1.270125 2.364699 16 1 0 0.000000 2.378714 0.132193 17 1 0 -1.238789 1.166133 -1.692290 18 1 0 -2.154939 1.163828 -0.193549 19 1 0 -2.154939 -1.163828 -0.193549 20 1 0 -1.238789 -1.166133 -1.692290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5732893 2.5120157 2.4620773 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 93 symmetry adapted cartesian basis functions of A1 symmetry. There are 59 symmetry adapted cartesian basis functions of A2 symmetry. There are 59 symmetry adapted cartesian basis functions of B1 symmetry. There are 93 symmetry adapted cartesian basis functions of B2 symmetry. There are 87 symmetry adapted basis functions of A1 symmetry. There are 57 symmetry adapted basis functions of A2 symmetry. There are 57 symmetry adapted basis functions of B1 symmetry. There are 87 symmetry adapted basis functions of B2 symmetry. 288 basis functions, 432 primitive gaussians, 304 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.4905053701 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 288 RedAO= T EigKep= 6.10D-06 NBF= 87 57 57 87 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 87 57 57 87 Initial guess from the checkpoint file: "/scratch/webmo-1704971/422283/Gau-2251447.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) Virtual (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A2) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (A2) (B2) (A2) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1083043323. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.145774176 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 288 NBasis= 288 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 288 NOA= 30 NOB= 30 NVA= 258 NVB= 258 **** Warning!!: The largest alpha MO coefficient is 0.98494144D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1083052232. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 3.23D-14 4.17D-09 XBig12= 8.01D+01 5.20D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.23D-14 4.17D-09 XBig12= 2.52D+01 1.81D+00. 24 vectors produced by pass 2 Test12= 3.23D-14 4.17D-09 XBig12= 1.32D+00 1.52D-01. 24 vectors produced by pass 3 Test12= 3.23D-14 4.17D-09 XBig12= 1.68D-02 2.00D-02. 24 vectors produced by pass 4 Test12= 3.23D-14 4.17D-09 XBig12= 1.15D-04 2.33D-03. 24 vectors produced by pass 5 Test12= 3.23D-14 4.17D-09 XBig12= 7.45D-07 1.28D-04. 17 vectors produced by pass 6 Test12= 3.23D-14 4.17D-09 XBig12= 2.34D-09 6.74D-06. 3 vectors produced by pass 7 Test12= 3.23D-14 4.17D-09 XBig12= 4.90D-12 2.37D-07. 2 vectors produced by pass 8 Test12= 3.23D-14 4.17D-09 XBig12= 1.15D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 166 with 24 vectors. Isotropic polarizability for W= 0.000000 86.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) Virtual (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A2) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (A1) (B2) (A2) (B2) (A2) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17195 -10.17191 -10.16259 -10.16258 -10.16240 Alpha occ. eigenvalues -- -10.16238 -10.15861 -10.15774 -0.86324 -0.74922 Alpha occ. eigenvalues -- -0.74129 -0.73683 -0.60624 -0.59426 -0.58352 Alpha occ. eigenvalues -- -0.51434 -0.47869 -0.47336 -0.44802 -0.41037 Alpha occ. eigenvalues -- -0.38490 -0.38232 -0.38200 -0.37232 -0.36493 Alpha occ. eigenvalues -- -0.35476 -0.30322 -0.29675 -0.29142 -0.24696 Alpha virt. eigenvalues -- -0.00061 0.00496 0.01986 0.02212 0.02793 Alpha virt. eigenvalues -- 0.04421 0.04514 0.04710 0.05101 0.05863 Alpha virt. eigenvalues -- 0.06756 0.08578 0.09227 0.09965 0.10019 Alpha virt. eigenvalues -- 0.10534 0.10731 0.13184 0.14016 0.14254 Alpha virt. eigenvalues -- 0.14271 0.14321 0.14712 0.15694 0.15876 Alpha virt. eigenvalues -- 0.15937 0.17593 0.17681 0.18187 0.19003 Alpha virt. eigenvalues -- 0.19209 0.19397 0.20483 0.21188 0.21613 Alpha virt. eigenvalues -- 0.21924 0.22418 0.24163 0.24281 0.24618 Alpha virt. eigenvalues -- 0.24953 0.26063 0.26345 0.26416 0.28224 Alpha virt. eigenvalues -- 0.28540 0.31188 0.33787 0.35320 0.35393 Alpha virt. eigenvalues -- 0.36230 0.37049 0.39377 0.40086 0.41421 Alpha virt. eigenvalues -- 0.43202 0.44014 0.46391 0.46652 0.47826 Alpha virt. eigenvalues -- 0.48676 0.49590 0.51672 0.51828 0.53584 Alpha virt. eigenvalues -- 0.56710 0.57149 0.57295 0.57359 0.57391 Alpha virt. eigenvalues -- 0.60838 0.61294 0.61795 0.62486 0.64068 Alpha virt. eigenvalues -- 0.65465 0.65575 0.66564 0.67092 0.68010 Alpha virt. eigenvalues -- 0.68724 0.70098 0.71084 0.71961 0.72871 Alpha virt. eigenvalues -- 0.72999 0.75454 0.76243 0.76682 0.76994 Alpha virt. eigenvalues -- 0.78822 0.81974 0.82473 0.85009 0.86478 Alpha virt. eigenvalues -- 0.90933 0.92679 0.97267 0.97346 1.00799 Alpha virt. eigenvalues -- 1.01309 1.01922 1.05151 1.08584 1.11295 Alpha virt. eigenvalues -- 1.12252 1.17125 1.17819 1.20169 1.20372 Alpha virt. eigenvalues -- 1.20942 1.21704 1.24110 1.26746 1.29112 Alpha virt. eigenvalues -- 1.29793 1.31297 1.31841 1.34257 1.36639 Alpha virt. eigenvalues -- 1.37507 1.37738 1.39905 1.40391 1.42758 Alpha virt. eigenvalues -- 1.43842 1.45084 1.46119 1.46268 1.46439 Alpha virt. eigenvalues -- 1.47048 1.51002 1.51474 1.51935 1.56490 Alpha virt. eigenvalues -- 1.62236 1.67951 1.73289 1.73964 1.77323 Alpha virt. eigenvalues -- 1.80995 1.88074 1.90008 1.90606 1.92756 Alpha virt. eigenvalues -- 1.93737 1.95997 1.96855 2.01267 2.02071 Alpha virt. eigenvalues -- 2.02614 2.08321 2.14840 2.17787 2.19670 Alpha virt. eigenvalues -- 2.24911 2.25072 2.28748 2.28956 2.34141 Alpha virt. eigenvalues -- 2.34161 2.38282 2.39413 2.39976 2.42800 Alpha virt. eigenvalues -- 2.44440 2.48722 2.49880 2.57491 2.57666 Alpha virt. eigenvalues -- 2.68741 2.68780 2.70191 2.72156 2.74244 Alpha virt. eigenvalues -- 2.74635 2.76493 2.78410 2.79313 2.80674 Alpha virt. eigenvalues -- 2.83040 2.83994 2.86153 2.89371 2.92604 Alpha virt. eigenvalues -- 2.95134 2.96813 3.01045 3.01602 3.02675 Alpha virt. eigenvalues -- 3.14731 3.15833 3.16051 3.21735 3.24263 Alpha virt. eigenvalues -- 3.26140 3.28546 3.30318 3.35032 3.40098 Alpha virt. eigenvalues -- 3.43775 3.44357 3.46523 3.47674 3.48241 Alpha virt. eigenvalues -- 3.51027 3.55292 3.56124 3.56165 3.57898 Alpha virt. eigenvalues -- 3.59538 3.60815 3.61151 3.63392 3.64617 Alpha virt. eigenvalues -- 3.65471 3.66890 3.67510 3.69071 3.71168 Alpha virt. eigenvalues -- 3.73282 3.73497 3.74490 3.75517 3.79632 Alpha virt. eigenvalues -- 3.80183 3.81082 3.84899 3.85353 3.90034 Alpha virt. eigenvalues -- 3.91782 3.97536 3.98754 4.02214 4.03886 Alpha virt. eigenvalues -- 4.08765 4.20776 4.21464 4.23350 4.33033 Alpha virt. eigenvalues -- 4.35236 4.42739 4.43369 4.44676 4.46838 Alpha virt. eigenvalues -- 4.48451 4.56102 4.59104 4.66080 5.00400 Alpha virt. eigenvalues -- 23.81207 23.85816 23.88277 23.96839 24.05088 Alpha virt. eigenvalues -- 24.08337 24.18223 24.35366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206661 0.223377 0.004505 -0.079410 -0.000189 0.289535 2 C 0.223377 5.206661 0.289535 -0.000189 -0.079410 0.004505 3 C 0.004505 0.289535 4.949246 0.233707 -0.016724 -0.084993 4 C -0.079410 -0.000189 0.233707 5.120570 0.625426 -0.016724 5 C -0.000189 -0.079410 -0.016724 0.625426 5.120570 0.233707 6 C 0.289535 0.004505 -0.084993 -0.016724 0.233707 4.949246 7 H -0.036158 0.007378 0.003768 0.020721 -0.066428 0.432493 8 C -0.032981 -0.122630 0.004505 -0.079410 -0.000189 0.289535 9 C -0.122630 -0.032981 0.289535 -0.000189 -0.079410 0.004505 10 H 0.005398 -0.005340 -0.081593 0.021380 0.000108 0.021054 11 H -0.008441 0.030057 -0.029190 0.009958 -0.011094 0.005870 12 H 0.030057 -0.008441 0.005870 -0.011094 0.009958 -0.029190 13 H -0.005340 0.005398 0.021054 0.000108 0.021380 -0.081593 14 H -0.003400 0.001157 -0.002688 -0.039298 0.384397 0.002077 15 H 0.001157 -0.003400 0.002077 0.384397 -0.039298 -0.002688 16 H 0.007378 -0.036158 0.432493 -0.066428 0.020721 0.003768 17 H -0.064380 0.446701 -0.081593 0.021380 0.000108 0.021054 18 H -0.017194 0.368180 -0.029190 0.009958 -0.011094 0.005870 19 H 0.368180 -0.017194 0.005870 -0.011094 0.009958 -0.029190 20 H 0.446701 -0.064380 0.021054 0.000108 0.021380 -0.081593 7 8 9 10 11 12 1 C -0.036158 -0.032981 -0.122630 0.005398 -0.008441 0.030057 2 C 0.007378 -0.122630 -0.032981 -0.005340 0.030057 -0.008441 3 C 0.003768 0.004505 0.289535 -0.081593 -0.029190 0.005870 4 C 0.020721 -0.079410 -0.000189 0.021380 0.009958 -0.011094 5 C -0.066428 -0.000189 -0.079410 0.000108 -0.011094 0.009958 6 C 0.432493 0.289535 0.004505 0.021054 0.005870 -0.029190 7 H 0.630062 -0.036158 0.007378 -0.000324 -0.000315 -0.005524 8 C -0.036158 5.206661 0.223377 -0.064380 -0.017194 0.368180 9 C 0.007378 0.223377 5.206661 0.446701 0.368180 -0.017194 10 H -0.000324 -0.064380 0.446701 0.623879 -0.044159 0.007247 11 H -0.000315 -0.017194 0.368180 -0.044159 0.622128 -0.019418 12 H -0.005524 0.368180 -0.017194 0.007247 -0.019418 0.622128 13 H -0.004325 0.446701 -0.064380 -0.017697 0.007247 -0.044159 14 H -0.007965 -0.003400 0.001157 0.000113 -0.000029 0.000659 15 H -0.000293 0.001157 -0.003400 -0.000434 0.000659 -0.000029 16 H 0.000128 0.007378 -0.036158 -0.004325 -0.005524 -0.000315 17 H -0.000324 0.005398 -0.005340 0.002144 0.000303 -0.000103 18 H -0.000315 -0.008441 0.030057 0.000303 -0.000662 0.000156 19 H -0.005524 0.030057 -0.008441 -0.000103 0.000156 -0.000662 20 H -0.004325 -0.005340 0.005398 -0.000884 -0.000103 0.000303 13 14 15 16 17 18 1 C -0.005340 -0.003400 0.001157 0.007378 -0.064380 -0.017194 2 C 0.005398 0.001157 -0.003400 -0.036158 0.446701 0.368180 3 C 0.021054 -0.002688 0.002077 0.432493 -0.081593 -0.029190 4 C 0.000108 -0.039298 0.384397 -0.066428 0.021380 0.009958 5 C 0.021380 0.384397 -0.039298 0.020721 0.000108 -0.011094 6 C -0.081593 0.002077 -0.002688 0.003768 0.021054 0.005870 7 H -0.004325 -0.007965 -0.000293 0.000128 -0.000324 -0.000315 8 C 0.446701 -0.003400 0.001157 0.007378 0.005398 -0.008441 9 C -0.064380 0.001157 -0.003400 -0.036158 -0.005340 0.030057 10 H -0.017697 0.000113 -0.000434 -0.004325 0.002144 0.000303 11 H 0.007247 -0.000029 0.000659 -0.005524 0.000303 -0.000662 12 H -0.044159 0.000659 -0.000029 -0.000315 -0.000103 0.000156 13 H 0.623879 -0.000434 0.000113 -0.000324 -0.000884 -0.000103 14 H -0.000434 0.600291 -0.008417 -0.000293 0.000113 -0.000029 15 H 0.000113 -0.008417 0.600291 -0.007965 -0.000434 0.000659 16 H -0.000324 -0.000293 -0.007965 0.630062 -0.004325 -0.005524 17 H -0.000884 0.000113 -0.000434 -0.004325 0.623879 -0.044159 18 H -0.000103 -0.000029 0.000659 -0.005524 -0.044159 0.622128 19 H 0.000303 0.000659 -0.000029 -0.000315 0.007247 -0.019418 20 H 0.002144 -0.000434 0.000113 -0.000324 -0.017697 0.007247 19 20 1 C 0.368180 0.446701 2 C -0.017194 -0.064380 3 C 0.005870 0.021054 4 C -0.011094 0.000108 5 C 0.009958 0.021380 6 C -0.029190 -0.081593 7 H -0.005524 -0.004325 8 C 0.030057 -0.005340 9 C -0.008441 0.005398 10 H -0.000103 -0.000884 11 H 0.000156 -0.000103 12 H -0.000662 0.000303 13 H 0.000303 0.002144 14 H 0.000659 -0.000434 15 H -0.000029 0.000113 16 H -0.000315 -0.000324 17 H 0.007247 -0.017697 18 H -0.019418 0.007247 19 H 0.622128 -0.044159 20 H -0.044159 0.623879 Mulliken charges: 1 1 C -0.212825 2 C -0.212825 3 C 0.062752 4 C -0.143876 5 C -0.143876 6 C 0.062752 7 H 0.066048 8 C -0.212825 9 C -0.212825 10 H 0.090911 11 H 0.091572 12 H 0.091572 13 H 0.090911 14 H 0.075761 15 H 0.075761 16 H 0.066048 17 H 0.090911 18 H 0.091572 19 H 0.091572 20 H 0.090911 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030343 2 C -0.030343 3 C 0.128800 4 C -0.068115 5 C -0.068115 6 C 0.128800 8 C -0.030343 9 C -0.030343 APT charges: 1 1 C 0.082216 2 C 0.082216 3 C 0.087957 4 C -0.047490 5 C -0.047490 6 C 0.087957 7 H -0.051759 8 C 0.082216 9 C 0.082216 10 H -0.043477 11 H -0.040725 12 H -0.040725 13 H -0.043477 14 H 0.015266 15 H 0.015266 16 H -0.051759 17 H -0.043477 18 H -0.040725 19 H -0.040725 20 H -0.043477 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001987 2 C -0.001987 3 C 0.036197 4 C -0.032223 5 C -0.032223 6 C 0.036197 8 C -0.001987 9 C -0.001987 Electronic spatial extent (au): = 780.4482 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.2834 Tot= 0.2834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1706 YY= -49.3215 ZZ= -50.4028 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5389 YY= 1.3101 ZZ= 0.2289 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.3308 XYY= -0.0000 XXY= 0.0000 XXZ= -0.6194 XZZ= -0.0000 YZZ= -0.0000 YYZ= 2.4882 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.6696 YYYY= -373.8409 ZZZZ= -343.0885 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -127.7427 XXZZ= -130.9128 YYZZ= -117.2670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 3.904905053701D+02 E-N=-1.504192987929D+03 KE= 3.106443815391D+02 Symmetry A1 KE= 1.157486158121D+02 Symmetry A2 KE= 3.962953099135D+01 Symmetry B1 KE= 4.393795454055D+01 Symmetry B2 KE= 1.113282801951D+02 Exact polarizability: 82.858 0.000 90.949 -0.000 -0.000 86.144 Approx polarizability: 116.590 -0.000 140.419 -0.000 -0.000 123.998 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.7932 -8.6749 -3.4462 -0.0007 -0.0004 -0.0004 Low frequencies --- 143.9062 292.7296 359.4426 Diagonal vibrational polarizability: 3.5833478 0.7693717 0.6944383 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B2 B1 Frequencies -- 143.9043 292.7295 359.4426 Red. masses -- 1.7471 1.6317 2.1057 Frc consts -- 0.0213 0.0824 0.1603 IR Inten -- 0.0000 0.1558 2.7489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.11 0.06 -0.03 -0.08 -0.04 0.01 -0.10 2 6 0.06 -0.03 -0.11 -0.06 -0.03 0.08 -0.04 -0.01 -0.10 3 6 -0.02 0.00 -0.00 0.00 0.00 -0.03 -0.10 0.00 -0.00 4 6 -0.05 0.00 -0.00 -0.00 0.07 -0.01 0.14 0.00 0.00 5 6 0.05 -0.00 -0.00 -0.00 0.07 0.01 0.14 0.00 -0.00 6 6 0.02 -0.00 -0.00 0.00 0.00 0.03 -0.10 0.00 0.00 7 1 0.05 -0.00 -0.00 0.00 0.01 0.09 -0.12 -0.00 0.00 8 6 -0.06 0.03 -0.11 -0.06 -0.03 -0.08 -0.04 -0.01 0.10 9 6 0.06 0.03 0.11 0.06 -0.03 0.08 -0.04 0.01 0.10 10 1 0.25 0.17 0.16 0.29 0.09 0.12 0.08 -0.00 0.09 11 1 0.01 -0.11 0.31 -0.00 -0.16 0.30 -0.09 -0.00 0.20 12 1 -0.01 -0.11 -0.31 0.00 -0.16 -0.30 -0.09 0.00 0.20 13 1 -0.25 0.17 -0.16 -0.29 0.09 -0.12 0.08 0.00 0.09 14 1 0.08 0.00 -0.00 -0.00 0.09 0.03 0.56 0.00 -0.00 15 1 -0.08 -0.00 -0.00 -0.00 0.09 -0.03 0.56 0.00 0.00 16 1 -0.05 0.00 -0.00 0.00 0.01 -0.09 -0.12 -0.00 -0.00 17 1 0.25 -0.17 -0.16 -0.29 0.09 0.12 0.08 0.00 -0.09 18 1 0.01 0.11 -0.31 0.00 -0.16 0.30 -0.09 0.00 -0.20 19 1 -0.01 0.11 0.31 -0.00 -0.16 -0.30 -0.09 -0.00 -0.20 20 1 -0.25 -0.17 0.16 0.29 0.09 -0.12 0.08 -0.00 -0.09 4 5 6 A1 A2 B2 Frequencies -- 380.2380 422.8790 587.9278 Red. masses -- 2.2689 4.0026 4.2251 Frc consts -- 0.1933 0.4217 0.8605 IR Inten -- 0.0735 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.00 -0.08 -0.08 -0.16 -0.03 -0.06 -0.11 -0.07 2 6 0.11 0.00 -0.08 0.08 -0.16 0.03 0.06 -0.11 0.07 3 6 0.00 0.00 0.10 0.10 -0.00 -0.00 0.00 0.04 0.18 4 6 0.00 -0.00 0.10 0.24 -0.00 0.00 -0.00 0.20 0.18 5 6 -0.00 0.00 0.10 -0.24 0.00 0.00 -0.00 0.20 -0.18 6 6 -0.00 -0.00 0.10 -0.10 0.00 -0.00 0.00 0.04 -0.18 7 1 0.00 -0.00 0.11 0.11 0.00 -0.00 0.00 0.05 0.10 8 6 -0.11 -0.00 -0.08 -0.08 0.16 0.03 0.06 -0.11 -0.07 9 6 -0.11 0.00 -0.08 0.08 0.16 -0.03 -0.06 -0.11 0.07 10 1 -0.35 -0.01 -0.08 0.06 0.16 -0.03 -0.30 -0.08 0.09 11 1 -0.00 0.00 -0.29 0.11 0.12 -0.04 0.04 -0.09 -0.13 12 1 -0.00 -0.00 -0.29 -0.11 0.12 0.04 -0.04 -0.09 0.13 13 1 -0.35 0.01 -0.08 -0.06 0.16 0.03 0.30 -0.08 -0.09 14 1 -0.00 -0.01 0.10 -0.49 -0.00 -0.00 -0.00 0.04 -0.28 15 1 0.00 0.01 0.10 0.49 0.00 -0.00 -0.00 0.04 0.28 16 1 -0.00 0.00 0.11 -0.11 -0.00 -0.00 0.00 0.05 -0.10 17 1 0.35 -0.01 -0.08 0.06 -0.16 0.03 0.30 -0.08 0.09 18 1 0.00 0.00 -0.29 0.11 -0.12 0.04 -0.04 -0.09 -0.13 19 1 0.00 -0.00 -0.29 -0.11 -0.12 -0.04 0.04 -0.09 0.13 20 1 0.35 0.01 -0.08 -0.06 -0.16 -0.03 -0.30 -0.08 -0.09 7 8 9 A2 A1 B1 Frequencies -- 641.0461 641.5872 711.1309 Red. masses -- 2.8729 6.6701 1.5083 Frc consts -- 0.6956 1.6177 0.4494 IR Inten -- 0.0000 0.0279 41.0870 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 0.05 0.19 -0.05 0.11 0.04 -0.00 0.03 2 6 -0.11 0.07 -0.05 0.19 0.05 0.11 0.04 0.00 0.03 3 6 -0.12 -0.00 -0.00 -0.00 0.31 0.00 -0.01 0.00 -0.00 4 6 0.18 -0.00 0.00 0.00 0.01 -0.24 -0.13 -0.00 -0.00 5 6 -0.18 0.00 0.00 -0.00 -0.01 -0.24 -0.13 -0.00 0.00 6 6 0.12 0.00 -0.00 0.00 -0.31 0.00 -0.01 0.00 0.00 7 1 -0.02 0.00 -0.00 -0.00 -0.31 0.05 -0.01 0.00 0.00 8 6 0.11 -0.07 -0.05 -0.19 -0.05 0.11 0.04 0.00 -0.03 9 6 -0.11 -0.07 0.05 -0.19 0.05 0.11 0.04 -0.00 -0.03 10 1 0.06 -0.01 0.07 -0.09 -0.07 0.06 -0.06 -0.02 -0.03 11 1 -0.22 -0.03 0.22 -0.11 -0.09 0.07 0.06 0.05 -0.11 12 1 0.22 -0.03 -0.22 -0.11 0.09 0.07 0.06 -0.05 -0.11 13 1 -0.06 -0.01 -0.07 -0.09 0.07 0.06 -0.06 0.02 -0.03 14 1 -0.44 -0.00 0.00 -0.00 0.22 -0.09 0.66 -0.00 0.00 15 1 0.44 0.00 0.00 0.00 -0.22 -0.09 0.66 -0.00 -0.00 16 1 0.02 -0.00 -0.00 0.00 0.31 0.05 -0.01 0.00 -0.00 17 1 0.06 0.01 -0.07 0.09 -0.07 0.06 -0.06 0.02 0.03 18 1 -0.22 0.03 -0.22 0.11 -0.09 0.07 0.06 -0.05 0.11 19 1 0.22 0.03 0.22 0.11 0.09 0.07 0.06 0.05 0.11 20 1 -0.06 0.01 0.07 0.09 0.07 0.06 -0.06 -0.02 0.03 10 11 12 A1 B2 B1 Frequencies -- 799.7897 803.5754 812.0579 Red. masses -- 3.4844 2.6149 1.3475 Frc consts -- 1.3132 0.9948 0.5236 IR Inten -- 0.3417 1.9100 1.2247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.10 -0.04 0.12 -0.02 0.07 0.01 0.02 0.08 2 6 -0.15 0.10 -0.04 -0.12 -0.02 -0.07 0.01 -0.02 0.08 3 6 -0.00 0.20 0.08 -0.00 0.15 0.03 -0.03 -0.00 -0.00 4 6 0.00 0.01 0.02 -0.00 -0.04 0.09 -0.02 0.00 -0.00 5 6 -0.00 -0.01 0.02 -0.00 -0.04 -0.09 -0.02 0.00 0.00 6 6 0.00 -0.20 0.08 -0.00 0.15 -0.03 -0.03 -0.00 0.00 7 1 0.00 -0.20 0.19 -0.00 0.15 -0.08 -0.06 -0.00 0.00 8 6 0.15 -0.10 -0.04 -0.12 -0.02 0.07 0.01 -0.02 -0.08 9 6 0.15 0.10 -0.04 0.12 -0.02 -0.07 0.01 0.02 -0.08 10 1 -0.01 -0.04 -0.09 0.18 -0.14 -0.11 0.29 0.25 0.00 11 1 0.22 0.17 -0.23 0.20 -0.16 -0.12 -0.07 -0.17 0.23 12 1 0.22 -0.17 -0.23 -0.20 -0.16 0.12 -0.07 0.17 0.23 13 1 -0.01 0.04 -0.09 -0.18 -0.14 0.11 0.29 -0.25 0.00 14 1 -0.00 0.13 0.12 -0.00 -0.24 -0.22 0.04 0.00 0.00 15 1 0.00 -0.13 0.12 -0.00 -0.24 0.22 0.04 0.00 -0.00 16 1 -0.00 0.20 0.19 -0.00 0.15 0.08 -0.06 -0.00 -0.00 17 1 0.01 -0.04 -0.09 -0.18 -0.14 -0.11 0.29 -0.25 -0.00 18 1 -0.22 0.17 -0.23 -0.20 -0.16 -0.12 -0.07 0.17 -0.23 19 1 -0.22 -0.17 -0.23 0.20 -0.16 0.12 -0.07 -0.17 -0.23 20 1 0.01 0.04 -0.09 0.18 -0.14 0.11 0.29 0.25 -0.00 13 14 15 A1 B1 A2 Frequencies -- 839.8771 869.4124 941.5255 Red. masses -- 1.5166 2.3387 1.8538 Frc consts -- 0.6303 1.0416 0.9682 IR Inten -- 1.1312 8.1580 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.06 0.07 0.14 0.01 0.04 -0.01 0.11 2 6 0.03 0.04 -0.06 0.07 -0.14 0.01 -0.04 -0.01 -0.11 3 6 -0.00 0.06 -0.01 -0.11 -0.00 -0.00 0.10 0.00 -0.00 4 6 0.00 0.01 0.08 0.03 0.00 -0.00 -0.02 0.00 0.00 5 6 -0.00 -0.01 0.08 0.03 0.00 0.00 0.02 -0.00 0.00 6 6 0.00 -0.06 -0.01 -0.11 -0.00 0.00 -0.10 -0.00 -0.00 7 1 -0.00 -0.06 0.04 -0.47 -0.00 0.00 -0.28 -0.00 -0.00 8 6 -0.03 -0.04 -0.06 0.07 -0.14 -0.01 0.04 0.01 -0.11 9 6 -0.03 0.04 -0.06 0.07 0.14 -0.01 -0.04 0.01 0.11 10 1 0.26 0.26 0.02 -0.05 0.02 -0.06 -0.35 0.09 0.14 11 1 -0.06 -0.23 0.21 0.05 0.28 -0.09 0.06 0.08 -0.13 12 1 -0.06 0.23 0.21 0.05 -0.28 -0.09 -0.06 0.08 0.13 13 1 0.26 -0.26 0.02 -0.05 -0.02 -0.06 0.35 0.09 -0.14 14 1 -0.00 -0.02 0.08 -0.17 0.00 0.00 -0.16 -0.00 0.00 15 1 0.00 0.02 0.08 -0.17 0.00 -0.00 0.16 0.00 0.00 16 1 0.00 0.06 0.04 -0.47 -0.00 -0.00 0.28 0.00 -0.00 17 1 -0.26 0.26 0.02 -0.05 -0.02 0.06 -0.35 -0.09 -0.14 18 1 0.06 -0.23 0.21 0.05 -0.28 0.09 0.06 -0.08 0.13 19 1 0.06 0.23 0.21 0.05 0.28 0.09 -0.06 -0.08 -0.13 20 1 -0.26 -0.26 0.02 -0.05 0.02 0.06 0.35 -0.09 0.14 16 17 18 A1 B2 A2 Frequencies -- 951.5984 966.2760 970.5699 Red. masses -- 2.3445 1.9104 1.3681 Frc consts -- 1.2508 1.0510 0.7593 IR Inten -- 0.9063 1.5103 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.02 -0.06 0.01 0.03 0.02 -0.00 0.01 2 6 0.01 -0.05 0.02 0.06 0.01 -0.03 -0.02 -0.00 -0.01 3 6 -0.00 0.11 -0.14 0.00 -0.01 -0.10 0.03 0.00 -0.00 4 6 -0.00 0.04 0.15 -0.00 -0.01 0.14 0.12 0.00 0.00 5 6 0.00 -0.04 0.15 -0.00 -0.01 -0.14 -0.12 -0.00 0.00 6 6 0.00 -0.11 -0.14 0.00 -0.01 0.10 -0.03 -0.00 -0.00 7 1 0.00 -0.12 -0.44 0.00 0.00 0.33 -0.10 -0.00 -0.00 8 6 -0.01 0.05 0.02 0.06 0.01 0.03 0.02 0.00 -0.01 9 6 -0.01 -0.05 0.02 -0.06 0.01 -0.03 -0.02 0.00 0.01 10 1 0.05 -0.30 -0.08 0.14 0.01 -0.03 -0.02 0.03 0.02 11 1 -0.01 0.04 -0.06 -0.19 0.07 0.16 -0.04 0.02 0.03 12 1 -0.01 -0.04 -0.06 0.19 0.07 -0.16 0.04 0.02 -0.03 13 1 0.05 0.30 -0.08 -0.14 0.01 0.03 0.02 0.03 -0.02 14 1 -0.00 -0.04 0.16 0.00 -0.27 -0.32 0.68 0.00 0.00 15 1 0.00 0.04 0.16 0.00 -0.27 0.32 -0.68 -0.00 0.00 16 1 -0.00 0.12 -0.44 0.00 0.00 -0.33 0.10 0.00 -0.00 17 1 -0.05 -0.30 -0.08 -0.14 0.01 -0.03 -0.02 -0.03 -0.02 18 1 0.01 0.04 -0.06 0.19 0.07 0.16 -0.04 -0.02 -0.03 19 1 0.01 -0.04 -0.06 -0.19 0.07 -0.16 0.04 -0.02 0.03 20 1 -0.05 0.30 -0.08 0.14 0.01 0.03 0.02 -0.03 0.02 19 20 21 B2 A1 B1 Frequencies -- 1014.2685 1016.7973 1038.4409 Red. masses -- 5.7320 2.6869 3.0969 Frc consts -- 3.4743 1.6367 1.9676 IR Inten -- 0.0336 1.1172 1.4897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.09 -0.06 -0.04 0.16 -0.03 -0.08 0.15 -0.05 2 6 0.16 -0.09 0.06 -0.04 -0.16 -0.03 -0.08 -0.15 -0.05 3 6 0.00 0.32 -0.03 0.00 0.05 0.11 0.19 -0.00 0.00 4 6 -0.00 -0.12 -0.15 0.00 -0.00 -0.05 -0.03 0.00 0.00 5 6 -0.00 -0.12 0.15 -0.00 0.00 -0.05 -0.03 0.00 -0.00 6 6 0.00 0.32 0.03 -0.00 -0.05 0.11 0.19 -0.00 -0.00 7 1 0.00 0.32 -0.03 -0.00 -0.05 0.02 0.07 -0.00 0.00 8 6 0.16 -0.09 -0.06 0.04 0.16 -0.03 -0.08 -0.15 0.05 9 6 -0.16 -0.09 0.06 0.04 -0.16 -0.03 -0.08 0.15 0.05 10 1 0.02 -0.13 0.04 0.08 -0.07 0.01 -0.18 0.36 0.13 11 1 -0.17 -0.11 0.10 0.14 -0.39 -0.05 0.05 -0.07 0.00 12 1 0.17 -0.11 -0.10 0.14 0.39 -0.05 0.05 0.07 0.00 13 1 -0.02 -0.13 -0.04 0.08 0.07 0.01 -0.18 -0.36 0.13 14 1 0.00 -0.16 0.12 0.00 0.20 0.08 0.16 0.00 -0.00 15 1 0.00 -0.16 -0.12 -0.00 -0.20 0.08 0.16 0.00 0.00 16 1 0.00 0.32 0.03 0.00 0.05 0.02 0.07 -0.00 -0.00 17 1 -0.02 -0.13 0.04 -0.08 -0.07 0.01 -0.18 -0.36 -0.13 18 1 0.17 -0.11 0.10 -0.14 -0.39 -0.05 0.05 0.07 -0.00 19 1 -0.17 -0.11 -0.10 -0.14 0.39 -0.05 0.05 -0.07 -0.00 20 1 0.02 -0.13 -0.04 -0.08 0.07 0.01 -0.18 0.36 -0.13 22 23 24 A2 B2 A1 Frequencies -- 1046.0014 1118.0143 1142.5632 Red. masses -- 1.7903 1.7692 1.0295 Frc consts -- 1.1541 1.3029 0.7918 IR Inten -- 0.0000 1.4128 0.0218 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.06 0.06 0.01 -0.09 -0.01 -0.01 0.00 2 6 -0.06 -0.02 0.06 -0.06 0.01 0.09 -0.01 0.01 0.00 3 6 0.12 -0.00 -0.00 -0.00 0.02 -0.10 -0.00 -0.02 -0.00 4 6 -0.06 -0.00 0.00 0.00 -0.04 -0.01 -0.00 -0.02 -0.01 5 6 0.06 0.00 0.00 0.00 -0.04 0.01 0.00 0.02 -0.01 6 6 -0.12 0.00 -0.00 -0.00 0.02 0.10 0.00 0.02 -0.00 7 1 -0.41 0.00 0.00 0.00 0.03 0.41 0.00 0.01 -0.32 8 6 0.06 0.02 0.06 -0.06 0.01 -0.09 0.01 -0.01 0.00 9 6 -0.06 0.02 -0.06 0.06 0.01 0.09 0.01 0.01 0.00 10 1 0.18 0.14 -0.02 -0.24 -0.05 0.07 -0.09 0.15 0.06 11 1 -0.21 0.05 0.21 0.14 0.14 -0.17 -0.03 0.06 0.02 12 1 0.21 0.05 -0.21 -0.14 0.14 0.17 -0.03 -0.06 0.02 13 1 -0.18 0.14 0.02 0.24 -0.05 -0.07 -0.09 -0.15 0.06 14 1 -0.08 -0.00 0.00 -0.00 -0.16 -0.07 -0.00 0.48 0.30 15 1 0.08 0.00 0.00 -0.00 -0.16 0.07 0.00 -0.48 0.30 16 1 0.41 -0.00 0.00 0.00 0.03 -0.41 -0.00 -0.01 -0.32 17 1 0.18 -0.14 0.02 0.24 -0.05 0.07 0.09 0.15 0.06 18 1 -0.21 -0.05 -0.21 -0.14 0.14 -0.17 0.03 0.06 0.02 19 1 0.21 -0.05 0.21 0.14 0.14 0.17 0.03 -0.06 0.02 20 1 -0.18 -0.14 -0.02 -0.24 -0.05 -0.07 0.09 -0.15 0.06 25 26 27 B1 A1 B1 Frequencies -- 1155.3773 1189.1705 1201.9438 Red. masses -- 1.0284 1.1060 1.3252 Frc consts -- 0.8088 0.9215 1.1279 IR Inten -- 0.1934 3.6020 2.7702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.01 0.02 -0.00 -0.01 0.04 -0.04 -0.01 2 6 -0.00 -0.02 0.01 0.02 0.00 -0.01 0.04 0.04 -0.01 3 6 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.09 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.05 0.01 0.02 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.05 0.01 0.02 0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.09 -0.00 -0.00 7 1 0.41 0.00 -0.00 0.00 0.04 0.37 0.22 -0.00 0.00 8 6 -0.00 -0.02 -0.01 -0.02 -0.00 -0.01 0.04 0.04 0.01 9 6 -0.00 0.02 -0.01 -0.02 0.00 -0.01 0.04 -0.04 0.01 10 1 0.02 0.01 -0.02 0.17 -0.24 -0.11 -0.26 0.34 0.15 11 1 -0.21 0.33 0.12 -0.08 0.07 0.05 0.07 -0.04 -0.04 12 1 -0.21 -0.33 0.12 -0.08 -0.07 0.05 0.07 0.04 -0.04 13 1 0.02 -0.01 -0.02 0.17 0.24 -0.11 -0.26 -0.34 0.15 14 1 0.01 -0.00 -0.00 -0.00 0.31 0.18 -0.07 0.00 0.00 15 1 0.01 -0.00 0.00 0.00 -0.31 0.18 -0.07 0.00 -0.00 16 1 0.41 0.00 0.00 -0.00 -0.04 0.37 0.22 -0.00 -0.00 17 1 0.02 -0.01 0.02 -0.17 -0.24 -0.11 -0.26 -0.34 -0.15 18 1 -0.21 -0.33 -0.12 0.08 0.07 0.05 0.07 0.04 0.04 19 1 -0.21 0.33 -0.12 0.08 -0.07 0.05 0.07 -0.04 0.04 20 1 0.02 0.01 0.02 -0.17 0.24 -0.11 -0.26 0.34 -0.15 28 29 30 A2 B2 A2 Frequencies -- 1258.3770 1259.7899 1288.3009 Red. masses -- 1.1825 1.1477 1.5333 Frc consts -- 1.1032 1.0732 1.4994 IR Inten -- 0.0000 1.0456 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 -0.01 -0.01 0.05 0.06 -0.02 0.05 2 6 0.05 -0.01 -0.03 0.01 -0.01 -0.05 -0.06 -0.02 -0.05 3 6 -0.04 -0.00 0.00 0.00 0.01 0.02 0.11 -0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.02 0.03 0.01 0.00 0.00 6 6 0.04 0.00 0.00 0.00 0.01 -0.02 -0.11 0.00 -0.00 7 1 -0.32 0.00 -0.00 0.00 0.02 0.33 0.45 0.00 0.00 8 6 -0.05 0.01 -0.03 0.01 -0.01 0.05 0.06 0.02 -0.05 9 6 0.05 0.01 0.03 -0.01 -0.01 -0.05 -0.06 0.02 0.05 10 1 0.06 -0.26 -0.07 -0.10 0.35 0.09 0.17 -0.32 -0.08 11 1 -0.09 0.34 0.03 0.07 -0.22 -0.01 -0.03 0.04 -0.01 12 1 0.09 0.34 -0.03 -0.07 -0.22 0.01 0.03 0.04 0.01 13 1 -0.06 -0.26 0.07 0.10 0.35 -0.09 -0.17 -0.32 0.08 14 1 0.00 0.00 0.00 0.00 -0.05 0.01 -0.00 0.00 0.00 15 1 -0.00 -0.00 0.00 0.00 -0.05 -0.01 0.00 -0.00 0.00 16 1 0.32 -0.00 -0.00 0.00 0.02 -0.33 -0.45 -0.00 0.00 17 1 0.06 0.26 0.07 0.10 0.35 0.09 0.17 0.32 0.08 18 1 -0.09 -0.34 -0.03 -0.07 -0.22 -0.01 -0.03 -0.04 0.01 19 1 0.09 -0.34 0.03 0.07 -0.22 0.01 0.03 -0.04 -0.01 20 1 -0.06 0.26 -0.07 -0.10 0.35 -0.09 -0.17 0.32 -0.08 31 32 33 A1 A2 B2 Frequencies -- 1295.0162 1336.0714 1339.0996 Red. masses -- 1.4379 1.2965 1.2874 Frc consts -- 1.4208 1.3636 1.3601 IR Inten -- 0.0655 0.0000 0.0489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.04 -0.04 0.06 -0.02 -0.03 0.04 -0.01 2 6 -0.00 -0.05 -0.04 0.04 0.06 0.02 0.03 0.04 0.01 3 6 0.00 0.04 0.09 0.05 0.00 -0.00 -0.00 -0.01 0.05 4 6 0.00 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.05 0.04 5 6 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.04 6 6 -0.00 -0.04 0.09 -0.05 -0.00 -0.00 -0.00 -0.01 -0.05 7 1 0.00 -0.05 -0.14 0.37 -0.00 0.00 0.00 0.01 0.39 8 6 0.00 0.05 -0.04 -0.04 -0.06 0.02 0.03 0.04 -0.01 9 6 0.00 -0.05 -0.04 0.04 -0.06 -0.02 -0.03 0.04 0.01 10 1 0.06 0.00 -0.02 -0.14 0.17 0.07 0.14 -0.20 -0.08 11 1 -0.28 0.33 0.18 -0.18 0.28 0.12 0.08 -0.13 -0.05 12 1 -0.28 -0.33 0.18 0.18 0.28 -0.12 -0.08 -0.13 0.05 13 1 0.06 -0.00 -0.02 0.14 0.17 -0.07 -0.14 -0.20 0.08 14 1 0.00 -0.11 -0.07 0.00 -0.00 -0.00 -0.00 0.33 0.22 15 1 -0.00 0.11 -0.07 -0.00 0.00 -0.00 -0.00 0.33 -0.22 16 1 -0.00 0.05 -0.14 -0.37 0.00 0.00 0.00 0.01 -0.39 17 1 -0.06 0.00 -0.02 -0.14 -0.17 -0.07 -0.14 -0.20 -0.08 18 1 0.28 0.33 0.18 -0.18 -0.28 -0.12 -0.08 -0.13 -0.05 19 1 0.28 -0.33 0.18 0.18 -0.28 0.12 0.08 -0.13 0.05 20 1 -0.06 -0.00 -0.02 0.14 -0.17 0.07 0.14 -0.20 0.08 34 35 36 B2 B1 A1 Frequencies -- 1350.3900 1365.8678 1380.5914 Red. masses -- 1.4922 1.3451 1.5488 Frc consts -- 1.6032 1.4785 1.7393 IR Inten -- 0.3753 0.0600 0.0102 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.03 -0.01 0.07 -0.01 -0.02 0.07 0.01 2 6 -0.05 -0.04 -0.03 -0.01 -0.07 -0.01 -0.02 -0.07 0.01 3 6 0.00 0.02 0.10 -0.08 0.00 0.00 -0.00 0.05 -0.11 4 6 -0.00 -0.02 -0.03 0.00 0.00 -0.00 0.00 -0.01 0.03 5 6 -0.00 -0.02 0.03 0.00 0.00 0.00 -0.00 0.01 0.03 6 6 0.00 0.02 -0.10 -0.08 0.00 -0.00 0.00 -0.05 -0.11 7 1 -0.00 0.04 0.31 0.50 0.00 0.00 -0.00 -0.03 0.45 8 6 -0.05 -0.04 0.03 -0.01 -0.07 0.01 0.02 0.07 0.01 9 6 0.05 -0.04 -0.03 -0.01 0.07 0.01 0.02 -0.07 0.01 10 1 0.00 0.00 -0.01 0.12 -0.13 -0.07 -0.20 0.24 0.13 11 1 -0.20 0.35 0.15 0.17 -0.19 -0.12 -0.07 0.12 0.02 12 1 0.20 0.35 -0.15 0.17 0.19 -0.12 -0.07 -0.12 0.02 13 1 -0.00 0.00 0.01 0.12 0.13 -0.07 -0.20 -0.24 0.13 14 1 0.00 0.05 0.08 -0.01 -0.00 -0.00 0.00 0.02 0.04 15 1 0.00 0.05 -0.08 -0.01 -0.00 0.00 -0.00 -0.02 0.04 16 1 -0.00 0.04 -0.31 0.50 0.00 -0.00 0.00 0.03 0.45 17 1 -0.00 0.00 -0.01 0.12 0.13 0.07 0.20 0.24 0.13 18 1 0.20 0.35 0.15 0.17 0.19 0.12 0.07 0.12 0.02 19 1 -0.20 0.35 -0.15 0.17 -0.19 0.12 0.07 -0.12 0.02 20 1 0.00 0.00 0.01 0.12 -0.13 0.07 0.20 -0.24 0.13 37 38 39 B2 A2 B2 Frequencies -- 1404.0527 1486.1947 1496.4240 Red. masses -- 1.7002 1.0743 1.0812 Frc consts -- 1.9748 1.3980 1.4264 IR Inten -- 2.4215 0.0000 2.4380 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.02 -0.03 -0.01 -0.03 -0.02 -0.01 2 6 -0.02 -0.04 -0.00 0.02 -0.03 0.01 0.03 -0.02 0.01 3 6 -0.00 0.05 -0.08 0.01 0.00 -0.00 0.00 -0.01 0.01 4 6 -0.00 -0.06 0.13 0.00 -0.00 0.00 -0.00 0.01 -0.01 5 6 -0.00 -0.06 -0.13 -0.00 0.00 0.00 -0.00 0.01 0.01 6 6 -0.00 0.05 0.08 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 7 1 0.00 0.04 -0.19 0.01 -0.00 0.00 0.00 -0.01 0.02 8 6 -0.02 -0.04 0.00 -0.02 0.03 0.01 0.03 -0.02 -0.01 9 6 0.02 -0.04 -0.00 0.02 0.03 -0.01 -0.03 -0.02 0.01 10 1 -0.10 0.20 0.08 -0.30 -0.18 -0.07 0.31 0.15 0.07 11 1 -0.03 0.09 -0.02 -0.07 -0.17 0.30 0.07 0.17 -0.30 12 1 0.03 0.09 0.02 0.07 -0.17 -0.30 -0.07 0.17 0.30 13 1 0.10 0.20 -0.08 0.30 -0.18 0.07 -0.31 0.15 -0.07 14 1 0.00 0.49 0.24 -0.00 0.00 0.00 0.00 -0.04 -0.02 15 1 0.00 0.49 -0.24 0.00 -0.00 0.00 0.00 -0.04 0.02 16 1 0.00 0.04 0.19 -0.01 0.00 0.00 0.00 -0.01 -0.02 17 1 0.10 0.20 0.08 -0.30 0.18 0.07 -0.31 0.15 0.07 18 1 0.03 0.09 -0.02 -0.07 0.17 -0.30 -0.07 0.17 -0.30 19 1 -0.03 0.09 0.02 0.07 0.17 0.30 0.07 0.17 0.30 20 1 -0.10 0.20 -0.08 0.30 0.18 -0.07 0.31 0.15 -0.07 40 41 42 B1 A1 A1 Frequencies -- 1503.1471 1517.4296 1666.5972 Red. masses -- 1.0928 1.0967 5.5392 Frc consts -- 1.4548 1.4878 9.0648 IR Inten -- 5.7279 2.0706 3.9963 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.02 0.03 0.02 0.02 0.01 -0.01 0.01 2 6 0.03 -0.03 0.02 0.03 -0.02 0.02 0.01 0.01 0.01 3 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.06 -0.01 4 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.45 -0.05 5 6 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.45 -0.05 6 6 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.06 -0.01 7 1 0.03 -0.00 0.00 0.00 0.01 -0.02 0.00 0.08 0.29 8 6 0.03 -0.03 -0.02 -0.03 0.02 0.02 -0.01 -0.01 0.01 9 6 0.03 0.03 -0.02 -0.03 -0.02 0.02 -0.01 0.01 0.01 10 1 -0.30 -0.18 -0.08 0.31 0.16 0.07 0.08 0.00 0.00 11 1 -0.07 -0.17 0.30 0.07 0.16 -0.30 0.02 0.00 -0.06 12 1 -0.07 0.17 0.30 0.07 -0.16 -0.30 0.02 -0.00 -0.06 13 1 -0.30 0.18 -0.08 0.31 -0.16 0.07 0.08 -0.00 0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.13 0.41 15 1 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.13 0.41 16 1 0.03 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.08 0.29 17 1 -0.30 0.18 0.08 -0.31 0.16 0.07 -0.08 0.00 0.00 18 1 -0.07 0.17 -0.30 -0.07 0.16 -0.30 -0.02 0.00 -0.06 19 1 -0.07 -0.17 -0.30 -0.07 -0.16 -0.30 -0.02 -0.00 -0.06 20 1 -0.30 -0.18 0.08 -0.31 -0.16 0.07 -0.08 -0.00 0.00 43 44 45 A2 B2 B1 Frequencies -- 3020.7726 3021.2815 3033.7841 Red. masses -- 1.0645 1.0637 1.0630 Frc consts -- 5.7230 5.7205 5.7645 IR Inten -- 0.0000 47.0857 53.8676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.02 0.03 0.02 0.02 0.02 2 6 0.01 -0.02 0.03 -0.01 0.02 -0.03 0.02 -0.02 0.02 3 6 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 7 1 -0.00 0.00 -0.00 0.00 0.12 -0.00 0.00 -0.00 0.00 8 6 -0.01 0.02 0.03 -0.01 0.02 0.03 0.02 -0.02 -0.02 9 6 0.01 0.02 -0.03 0.01 0.02 -0.03 0.02 0.02 -0.02 10 1 0.02 -0.16 0.43 0.01 -0.15 0.41 0.02 -0.15 0.41 11 1 -0.17 -0.07 -0.10 -0.18 -0.07 -0.11 -0.20 -0.08 -0.12 12 1 0.17 -0.07 0.10 0.18 -0.07 0.11 -0.20 0.08 -0.12 13 1 -0.02 -0.16 -0.43 -0.01 -0.15 -0.41 0.02 0.15 0.41 14 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 0.00 -0.00 -0.00 0.00 0.12 0.00 0.00 -0.00 -0.00 17 1 0.02 0.16 -0.43 -0.01 -0.15 0.41 0.02 0.15 -0.41 18 1 -0.17 0.07 0.10 0.18 -0.07 -0.11 -0.20 0.08 0.12 19 1 0.17 0.07 -0.10 -0.18 -0.07 0.11 -0.20 -0.08 0.12 20 1 -0.02 0.16 0.43 0.01 -0.15 -0.41 0.02 -0.15 -0.41 46 47 48 A1 B2 A2 Frequencies -- 3035.4921 3056.6753 3057.1896 Red. masses -- 1.0631 1.1006 1.1003 Frc consts -- 5.7712 6.0586 6.0589 IR Inten -- 58.4565 4.7011 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.03 -0.00 0.03 0.03 0.01 -0.03 2 6 -0.02 0.02 -0.02 0.03 -0.00 -0.03 -0.03 0.01 0.03 3 6 -0.00 -0.02 -0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.02 -0.00 0.00 0.02 0.00 0.00 0.00 -0.00 7 1 0.00 -0.21 0.01 -0.00 -0.28 0.01 0.00 -0.00 0.00 8 6 0.02 -0.02 -0.02 0.03 -0.00 0.03 0.03 -0.01 0.03 9 6 0.02 0.02 -0.02 -0.03 -0.00 -0.03 -0.03 -0.01 -0.03 10 1 0.01 -0.14 0.37 -0.00 -0.08 0.22 -0.00 -0.07 0.18 11 1 -0.21 -0.09 -0.12 0.33 0.14 0.17 0.38 0.16 0.20 12 1 -0.21 0.09 -0.12 -0.33 0.14 -0.17 -0.38 0.16 -0.20 13 1 0.01 0.14 0.37 0.00 -0.08 -0.22 0.00 -0.07 -0.18 14 1 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.00 0.00 16 1 -0.00 0.21 0.01 -0.00 -0.28 -0.01 -0.00 0.00 0.00 17 1 -0.01 -0.14 0.37 0.00 -0.08 0.22 -0.00 0.07 -0.18 18 1 0.21 -0.09 -0.12 -0.33 0.14 0.17 0.38 -0.16 -0.20 19 1 0.21 0.09 -0.12 0.33 0.14 -0.17 -0.38 -0.16 0.20 20 1 -0.01 0.14 0.37 -0.00 -0.08 -0.22 0.00 0.07 0.18 49 50 51 B2 A1 B1 Frequencies -- 3063.9427 3066.3324 3077.5837 Red. masses -- 1.0861 1.0867 1.1023 Frc consts -- 6.0072 6.0199 6.1514 IR Inten -- 103.8207 13.2784 57.9430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.03 -0.01 0.03 2 6 0.01 -0.01 -0.01 -0.00 0.01 -0.01 -0.03 0.01 0.03 3 6 -0.00 -0.05 -0.00 0.00 0.06 0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.05 0.00 -0.00 -0.06 0.00 -0.00 -0.00 0.00 7 1 0.00 0.63 -0.03 0.00 0.66 -0.03 -0.00 0.00 -0.00 8 6 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.03 9 6 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.03 -0.01 -0.03 10 1 -0.00 -0.01 0.02 0.00 -0.06 0.16 0.00 -0.09 0.22 11 1 0.18 0.07 0.09 -0.02 -0.01 -0.01 0.36 0.15 0.19 12 1 -0.18 0.07 -0.09 -0.02 0.01 -0.01 0.36 -0.15 0.19 13 1 0.00 -0.01 -0.02 0.00 0.06 0.16 0.00 0.09 0.22 14 1 0.00 -0.03 0.04 -0.00 -0.03 0.04 -0.00 -0.00 0.00 15 1 0.00 -0.03 -0.04 0.00 0.03 0.04 -0.00 -0.00 -0.00 16 1 0.00 0.63 0.03 -0.00 -0.66 -0.03 -0.00 0.00 0.00 17 1 0.00 -0.01 0.02 -0.00 -0.06 0.16 0.00 0.09 -0.22 18 1 -0.18 0.07 0.09 0.02 -0.01 -0.01 0.36 -0.15 -0.19 19 1 0.18 0.07 -0.09 0.02 0.01 -0.01 0.36 0.15 -0.19 20 1 -0.00 -0.01 -0.02 -0.00 0.06 0.16 0.00 -0.09 -0.22 52 53 54 A1 B2 A1 Frequencies -- 3081.3464 3153.1158 3175.8435 Red. masses -- 1.1029 1.0854 1.1010 Frc consts -- 6.1698 6.3583 6.5426 IR Inten -- 52.9733 10.9677 27.5077 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.01 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.05 -0.00 -0.04 -0.05 5 6 -0.00 -0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 6 6 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.10 0.01 0.00 -0.05 0.00 -0.00 -0.05 -0.00 8 6 -0.03 0.01 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 -0.03 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.09 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.01 11 1 0.35 0.15 0.19 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.35 -0.15 0.19 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 0.09 0.23 0.00 -0.00 -0.00 0.00 -0.00 -0.01 14 1 -0.00 0.01 -0.01 -0.00 -0.39 0.58 -0.00 -0.40 0.58 15 1 0.00 -0.01 -0.01 -0.00 -0.39 -0.58 0.00 0.40 0.58 16 1 -0.00 0.10 0.01 0.00 -0.05 -0.00 0.00 0.05 -0.00 17 1 0.00 -0.09 0.23 0.00 -0.00 0.00 -0.00 0.00 -0.01 18 1 -0.35 0.15 0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 -0.35 -0.15 0.19 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.00 0.09 0.23 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 108.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 701.336309 718.443449 733.015650 X -0.000000 1.000000 0.000000 Y 1.000000 0.000000 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12350 0.12056 0.11816 Rotational constants (GHZ): 2.57329 2.51202 2.46208 Zero-point vibrational energy 477602.2 (Joules/Mol) 114.14967 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 207.05 421.17 517.16 547.08 608.43 (Kelvin) 845.90 922.32 923.10 1023.16 1150.72 1156.17 1168.37 1208.40 1250.89 1354.65 1369.14 1390.26 1396.43 1459.31 1462.94 1494.08 1504.96 1608.57 1643.89 1662.33 1710.95 1729.33 1810.52 1812.56 1853.58 1863.24 1922.31 1926.67 1942.91 1965.18 1986.36 2020.12 2138.30 2153.02 2162.69 2183.24 2397.86 4346.22 4346.95 4364.94 4367.40 4397.87 4398.61 4408.33 4411.77 4427.96 4433.37 4536.63 4569.33 Zero-point correction= 0.181909 (Hartree/Particle) Thermal correction to Energy= 0.188232 Thermal correction to Enthalpy= 0.189176 Thermal correction to Gibbs Free Energy= 0.152577 Sum of electronic and zero-point Energies= -311.963865 Sum of electronic and thermal Energies= -311.957542 Sum of electronic and thermal Enthalpies= -311.956598 Sum of electronic and thermal Free Energies= -311.993197 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.117 26.824 77.030 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.950 Rotational 0.889 2.981 26.026 Vibrational 116.340 20.862 11.054 Vibration 1 0.616 1.909 2.751 Vibration 2 0.688 1.687 1.458 Vibration 3 0.734 1.556 1.125 Vibration 4 0.750 1.512 1.038 Vibration 5 0.785 1.420 0.882 Vibration 6 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.660114D-70 -70.180381 -161.596299 Total V=0 0.310392D+14 13.491911 31.066273 Vib (Bot) 0.137383D-82 -82.862068 -190.796963 Vib (Bot) 1 0.141148D+01 0.149676 0.344642 Vib (Bot) 2 0.652300D+00 -0.185553 -0.427251 Vib (Bot) 3 0.510119D+00 -0.292329 -0.673112 Vib (Bot) 4 0.475427D+00 -0.322917 -0.743543 Vib (Bot) 5 0.414308D+00 -0.382677 -0.881146 Vib (Bot) 6 0.257124D+00 -0.589858 -1.358197 Vib (V=0) 0.645987D+01 0.810224 1.865609 Vib (V=0) 1 0.199743D+01 0.300471 0.691860 Vib (V=0) 2 0.132189D+01 0.121194 0.279059 Vib (V=0) 3 0.121430D+01 0.084325 0.194166 Vib (V=0) 4 0.118995D+01 0.075529 0.173911 Vib (V=0) 5 0.114935D+01 0.060451 0.139194 Vib (V=0) 6 0.106224D+01 0.026222 0.060379 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441729D+08 7.645156 17.603621 Rotational 0.108776D+06 5.036532 11.597043 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034798 0.000035828 0.000171824 2 6 0.000034798 0.000035828 -0.000171824 3 6 0.000095549 -0.000162876 0.000010557 4 6 -0.000106468 0.000181489 0.000144895 5 6 -0.000106468 0.000181489 -0.000144895 6 6 0.000095549 -0.000162876 -0.000010557 7 1 -0.000005709 0.000009732 -0.000075641 8 6 -0.000048253 -0.000012893 0.000171824 9 6 -0.000048253 -0.000012893 -0.000171824 10 1 0.000000839 0.000013205 0.000051832 11 1 0.000054104 0.000008154 0.000048353 12 1 0.000054104 0.000008154 -0.000048353 13 1 0.000000839 0.000013205 -0.000051832 14 1 0.000020593 -0.000035104 0.000008496 15 1 0.000020593 -0.000035104 -0.000008496 16 1 -0.000005709 0.000009732 0.000075641 17 1 -0.000011936 0.000005711 0.000051832 18 1 -0.000033517 -0.000043247 0.000048353 19 1 -0.000033517 -0.000043247 -0.000048353 20 1 -0.000011936 0.000005711 -0.000051832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181489 RMS 0.000079380 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000168376 RMS 0.000031254 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00147 0.00383 0.00972 0.01341 0.01879 Eigenvalues --- 0.02026 0.02317 0.02705 0.03456 0.03908 Eigenvalues --- 0.03916 0.03946 0.04160 0.04206 0.04242 Eigenvalues --- 0.04432 0.04776 0.06405 0.06493 0.06637 Eigenvalues --- 0.06722 0.07473 0.07651 0.08109 0.08242 Eigenvalues --- 0.09260 0.09547 0.09584 0.10025 0.10861 Eigenvalues --- 0.11321 0.18934 0.19029 0.20775 0.21955 Eigenvalues --- 0.22171 0.23335 0.24192 0.25044 0.25110 Eigenvalues --- 0.29641 0.32281 0.32403 0.32575 0.32812 Eigenvalues --- 0.33180 0.33227 0.33307 0.33458 0.33585 Eigenvalues --- 0.33834 0.35282 0.35383 0.52166 Angle between quadratic step and forces= 45.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020482 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.94D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93420 -0.00001 0.00000 -0.00036 -0.00036 2.93383 R2 2.93279 0.00003 0.00000 0.00029 0.00029 2.93308 R3 2.06275 0.00007 0.00000 0.00022 0.00022 2.06297 R4 2.06690 0.00003 0.00000 0.00010 0.00010 2.06699 R5 2.93279 0.00003 0.00000 0.00029 0.00029 2.93308 R6 2.06690 0.00003 0.00000 0.00010 0.00010 2.06699 R7 2.06275 0.00007 0.00000 0.00022 0.00022 2.06297 R8 2.85146 -0.00017 0.00000 -0.00074 -0.00074 2.85072 R9 2.93279 0.00003 0.00000 0.00029 0.00029 2.93308 R10 2.06214 0.00008 0.00000 0.00019 0.00019 2.06234 R11 2.51924 0.00010 0.00000 0.00025 0.00025 2.51949 R12 2.04872 0.00003 0.00000 0.00009 0.00009 2.04881 R13 2.85146 -0.00017 0.00000 -0.00074 -0.00074 2.85072 R14 2.04872 0.00003 0.00000 0.00009 0.00009 2.04881 R15 2.06214 0.00008 0.00000 0.00019 0.00019 2.06234 R16 2.93279 0.00003 0.00000 0.00029 0.00029 2.93308 R17 2.93420 -0.00001 0.00000 -0.00036 -0.00036 2.93383 R18 2.06275 0.00007 0.00000 0.00022 0.00022 2.06297 R19 2.06690 0.00003 0.00000 0.00010 0.00010 2.06699 R20 2.06690 0.00003 0.00000 0.00010 0.00010 2.06699 R21 2.06275 0.00007 0.00000 0.00022 0.00022 2.06297 A1 1.90697 0.00001 0.00000 0.00015 0.00015 1.90712 A2 1.93368 0.00001 0.00000 0.00017 0.00017 1.93385 A3 1.93517 0.00002 0.00000 0.00043 0.00043 1.93560 A4 1.91368 -0.00001 0.00000 -0.00023 -0.00023 1.91346 A5 1.90652 -0.00002 0.00000 -0.00021 -0.00021 1.90631 A6 1.86734 -0.00001 0.00000 -0.00034 -0.00034 1.86701 A7 1.90697 0.00001 0.00000 0.00015 0.00015 1.90712 A8 1.93517 0.00002 0.00000 0.00043 0.00043 1.93560 A9 1.93368 0.00001 0.00000 0.00017 0.00017 1.93385 A10 1.90652 -0.00002 0.00000 -0.00021 -0.00021 1.90631 A11 1.91368 -0.00001 0.00000 -0.00023 -0.00023 1.91346 A12 1.86734 -0.00001 0.00000 -0.00034 -0.00034 1.86701 A13 1.88607 -0.00001 0.00000 -0.00013 -0.00013 1.88594 A14 1.87879 -0.00001 0.00000 -0.00026 -0.00026 1.87853 A15 1.92719 0.00001 0.00000 0.00001 0.00001 1.92720 A16 1.88607 -0.00001 0.00000 -0.00013 -0.00013 1.88594 A17 1.95613 0.00002 0.00000 0.00047 0.00047 1.95659 A18 1.92719 0.00001 0.00000 0.00001 0.00001 1.92720 A19 1.99550 0.00002 0.00000 0.00019 0.00019 1.99570 A20 2.12645 0.00002 0.00000 0.00034 0.00034 2.12679 A21 2.16123 -0.00004 0.00000 -0.00054 -0.00054 2.16069 A22 1.99550 0.00002 0.00000 0.00019 0.00019 1.99570 A23 2.16123 -0.00004 0.00000 -0.00054 -0.00054 2.16069 A24 2.12645 0.00002 0.00000 0.00034 0.00034 2.12679 A25 1.88607 -0.00001 0.00000 -0.00013 -0.00013 1.88594 A26 1.92719 0.00001 0.00000 0.00001 0.00001 1.92720 A27 1.87879 -0.00001 0.00000 -0.00026 -0.00026 1.87853 A28 1.95613 0.00002 0.00000 0.00047 0.00047 1.95659 A29 1.88607 -0.00001 0.00000 -0.00013 -0.00013 1.88594 A30 1.92719 0.00001 0.00000 0.00001 0.00001 1.92720 A31 1.90697 0.00001 0.00000 0.00015 0.00015 1.90712 A32 1.91368 -0.00001 0.00000 -0.00023 -0.00023 1.91346 A33 1.90652 -0.00002 0.00000 -0.00021 -0.00021 1.90631 A34 1.93368 0.00001 0.00000 0.00017 0.00017 1.93385 A35 1.93517 0.00002 0.00000 0.00043 0.00043 1.93560 A36 1.86734 -0.00001 0.00000 -0.00034 -0.00034 1.86701 A37 1.90697 0.00001 0.00000 0.00015 0.00015 1.90712 A38 1.90652 -0.00002 0.00000 -0.00021 -0.00021 1.90631 A39 1.91368 -0.00001 0.00000 -0.00023 -0.00023 1.91346 A40 1.93517 0.00002 0.00000 0.00043 0.00043 1.93560 A41 1.93368 0.00001 0.00000 0.00017 0.00017 1.93385 A42 1.86734 -0.00001 0.00000 -0.00034 -0.00034 1.86701 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 2.10225 -0.00000 0.00000 0.00011 0.00011 2.10236 D3 -2.11021 0.00000 0.00000 0.00008 0.00008 -2.11014 D4 2.11021 -0.00000 0.00000 -0.00008 -0.00008 2.11014 D5 -2.07072 -0.00001 0.00000 0.00003 0.00003 -2.07069 D6 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -2.10225 0.00000 0.00000 -0.00011 -0.00011 -2.10236 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 2.07072 0.00001 0.00000 -0.00003 -0.00003 2.07069 D10 0.96053 -0.00002 0.00000 -0.00025 -0.00025 0.96028 D11 3.10567 -0.00000 0.00000 0.00025 0.00025 3.10592 D12 -1.07258 0.00001 0.00000 0.00011 0.00011 -1.07247 D13 -1.16182 -0.00003 0.00000 -0.00041 -0.00041 -1.16223 D14 0.98332 -0.00001 0.00000 0.00009 0.00009 0.98341 D15 3.08826 0.00000 0.00000 -0.00005 -0.00005 3.08821 D16 3.08022 0.00000 0.00000 0.00024 0.00024 3.08047 D17 -1.05782 0.00002 0.00000 0.00074 0.00074 -1.05708 D18 1.04712 0.00003 0.00000 0.00060 0.00060 1.04772 D19 -0.96053 0.00002 0.00000 0.00025 0.00025 -0.96028 D20 1.07258 -0.00001 0.00000 -0.00011 -0.00011 1.07247 D21 -3.10567 0.00000 0.00000 -0.00025 -0.00025 -3.10592 D22 -3.08022 -0.00000 0.00000 -0.00024 -0.00024 -3.08047 D23 -1.04712 -0.00003 0.00000 -0.00060 -0.00060 -1.04772 D24 1.05782 -0.00002 0.00000 -0.00074 -0.00074 1.05708 D25 1.16182 0.00003 0.00000 0.00041 0.00041 1.16223 D26 -3.08826 -0.00000 0.00000 0.00005 0.00005 -3.08821 D27 -0.98332 0.00001 0.00000 -0.00009 -0.00009 -0.98341 D28 1.01419 -0.00001 0.00000 -0.00022 -0.00022 1.01396 D29 -2.12741 -0.00001 0.00000 -0.00022 -0.00022 -2.12763 D30 -1.01419 0.00001 0.00000 0.00022 0.00022 -1.01396 D31 2.12741 0.00001 0.00000 0.00022 0.00022 2.12763 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 -1.07258 0.00001 0.00000 0.00011 0.00011 -1.07247 D35 1.04712 0.00003 0.00000 0.00060 0.00060 1.04772 D36 3.08826 0.00000 0.00000 -0.00005 -0.00005 3.08821 D37 0.96053 -0.00002 0.00000 -0.00025 -0.00025 0.96028 D38 3.08022 0.00000 0.00000 0.00024 0.00024 3.08047 D39 -1.16182 -0.00003 0.00000 -0.00041 -0.00041 -1.16223 D40 3.10567 -0.00000 0.00000 0.00025 0.00025 3.10592 D41 -1.05782 0.00002 0.00000 0.00074 0.00074 -1.05708 D42 0.98332 -0.00001 0.00000 0.00009 0.00009 0.98341 D43 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D44 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D46 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D47 -1.01419 0.00001 0.00000 0.00022 0.00022 -1.01396 D48 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D49 1.01419 -0.00001 0.00000 -0.00022 -0.00022 1.01396 D50 2.12741 0.00001 0.00000 0.00022 0.00022 2.12763 D51 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D52 -2.12741 -0.00001 0.00000 -0.00022 -0.00022 -2.12763 D53 1.07258 -0.00001 0.00000 -0.00011 -0.00011 1.07247 D54 -3.08826 -0.00000 0.00000 0.00005 0.00005 -3.08821 D55 -1.04712 -0.00003 0.00000 -0.00060 -0.00060 -1.04772 D56 -0.96053 0.00002 0.00000 0.00025 0.00025 -0.96028 D57 1.16182 0.00003 0.00000 0.00041 0.00041 1.16223 D58 -3.08022 -0.00000 0.00000 -0.00024 -0.00024 -3.08047 D59 -3.10567 0.00000 0.00000 -0.00025 -0.00025 -3.10592 D60 -0.98332 0.00001 0.00000 -0.00009 -0.00009 -0.98341 D61 1.05782 -0.00002 0.00000 -0.00074 -0.00074 1.05708 D62 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D63 -2.10225 0.00000 0.00000 -0.00011 -0.00011 -2.10236 D64 2.11021 -0.00000 0.00000 -0.00008 -0.00008 2.11014 D65 -2.11021 0.00000 0.00000 0.00008 0.00008 -2.11014 D66 2.07072 0.00001 0.00000 -0.00003 -0.00003 2.07069 D67 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D68 2.10225 -0.00000 0.00000 0.00011 0.00011 2.10236 D69 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D70 -2.07072 -0.00001 0.00000 0.00003 0.00003 -2.07069 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000742 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-4.187669D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 -DE/DX = 0.0 ! ! R2 R(1,6) 1.552 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0916 -DE/DX = 0.0001 ! ! R4 R(1,20) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.552 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0938 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0916 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5089 -DE/DX = -0.0002 ! ! R9 R(3,9) 1.552 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0912 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.3331 -DE/DX = 0.0001 ! ! R12 R(4,15) 1.0841 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5089 -DE/DX = -0.0002 ! ! R14 R(5,14) 1.0841 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0912 -DE/DX = 0.0001 ! ! R16 R(6,8) 1.552 -DE/DX = 0.0 ! ! R17 R(8,9) 1.5527 -DE/DX = 0.0 ! ! R18 R(8,12) 1.0916 -DE/DX = 0.0001 ! ! R19 R(8,13) 1.0938 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0938 -DE/DX = 0.0 ! ! R21 R(9,11) 1.0916 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 109.2616 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.7917 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.8773 -DE/DX = 0.0 ! ! A4 A(6,1,19) 109.646 -DE/DX = 0.0 ! ! A5 A(6,1,20) 109.2353 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.9909 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.2616 -DE/DX = 0.0 ! ! A8 A(1,2,17) 110.8773 -DE/DX = 0.0 ! ! A9 A(1,2,18) 110.7917 -DE/DX = 0.0 ! ! A10 A(3,2,17) 109.2353 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.646 -DE/DX = 0.0 ! ! A12 A(17,2,18) 106.9909 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.0639 -DE/DX = 0.0 ! ! A14 A(2,3,9) 107.6469 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.4197 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.0639 -DE/DX = 0.0 ! ! A17 A(4,3,16) 112.0778 -DE/DX = 0.0 ! ! A18 A(9,3,16) 110.4197 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.3339 -DE/DX = 0.0 ! ! A20 A(3,4,15) 121.8366 -DE/DX = 0.0 ! ! A21 A(5,4,15) 123.8295 -DE/DX = 0.0 ! ! A22 A(4,5,6) 114.3339 -DE/DX = 0.0 ! ! A23 A(4,5,14) 123.8295 -DE/DX = 0.0 ! ! A24 A(6,5,14) 121.8366 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.0639 -DE/DX = 0.0 ! ! A26 A(1,6,7) 110.4197 -DE/DX = 0.0 ! ! A27 A(1,6,8) 107.6469 -DE/DX = 0.0 ! ! A28 A(5,6,7) 112.0778 -DE/DX = 0.0 ! ! A29 A(5,6,8) 108.0639 -DE/DX = 0.0 ! ! A30 A(7,6,8) 110.4197 -DE/DX = 0.0 ! ! A31 A(6,8,9) 109.2616 -DE/DX = 0.0 ! ! A32 A(6,8,12) 109.646 -DE/DX = 0.0 ! ! A33 A(6,8,13) 109.2353 -DE/DX = 0.0 ! ! A34 A(9,8,12) 110.7917 -DE/DX = 0.0 ! ! A35 A(9,8,13) 110.8773 -DE/DX = 0.0 ! ! A36 A(12,8,13) 106.9909 -DE/DX = 0.0 ! ! A37 A(3,9,8) 109.2616 -DE/DX = 0.0 ! ! A38 A(3,9,10) 109.2353 -DE/DX = 0.0 ! ! A39 A(3,9,11) 109.646 -DE/DX = 0.0 ! ! A40 A(8,9,10) 110.8773 -DE/DX = 0.0 ! ! A41 A(8,9,11) 110.7917 -DE/DX = 0.0 ! ! A42 A(10,9,11) 106.9909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 120.45 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -120.9064 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 120.9064 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -118.6436 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) 0.0 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -120.45 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) 0.0 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 118.6436 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.0342 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.9417 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -61.4541 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) -66.5674 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) 56.34 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 176.9443 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 176.4839 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) -60.6086 -DE/DX = 0.0 ! ! D18 D(20,1,6,8) 59.9956 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -55.0342 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 61.4541 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -177.9417 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -176.4839 -DE/DX = 0.0 ! ! D23 D(17,2,3,9) -59.9956 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 60.6086 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 66.5674 -DE/DX = 0.0 ! ! D26 D(18,2,3,9) -176.9443 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -56.34 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 58.1086 -DE/DX = 0.0 ! ! D29 D(2,3,4,15) -121.8914 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -58.1086 -DE/DX = 0.0 ! ! D31 D(9,3,4,15) 121.8914 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) 0.0 -DE/DX = 0.0 ! ! D34 D(2,3,9,8) -61.4541 -DE/DX = 0.0 ! ! D35 D(2,3,9,10) 59.9956 -DE/DX = 0.0 ! ! D36 D(2,3,9,11) 176.9443 -DE/DX = 0.0 ! ! D37 D(4,3,9,8) 55.0342 -DE/DX = 0.0 ! ! D38 D(4,3,9,10) 176.4839 -DE/DX = 0.0 ! ! D39 D(4,3,9,11) -66.5674 -DE/DX = 0.0 ! ! D40 D(16,3,9,8) 177.9417 -DE/DX = 0.0 ! ! D41 D(16,3,9,10) -60.6086 -DE/DX = 0.0 ! ! D42 D(16,3,9,11) 56.34 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D44 D(3,4,5,14) 180.0 -DE/DX = 0.0 ! ! D45 D(15,4,5,6) -180.0 -DE/DX = 0.0 ! ! D46 D(15,4,5,14) 0.0 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -58.1086 -DE/DX = 0.0 ! ! D48 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D49 D(4,5,6,8) 58.1086 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 121.8914 -DE/DX = 0.0 ! ! D51 D(14,5,6,7) 0.0 -DE/DX = 0.0 ! ! D52 D(14,5,6,8) -121.8914 -DE/DX = 0.0 ! ! D53 D(1,6,8,9) 61.4541 -DE/DX = 0.0 ! ! D54 D(1,6,8,12) -176.9443 -DE/DX = 0.0 ! ! D55 D(1,6,8,13) -59.9956 -DE/DX = 0.0 ! ! D56 D(5,6,8,9) -55.0342 -DE/DX = 0.0 ! ! D57 D(5,6,8,12) 66.5674 -DE/DX = 0.0 ! ! D58 D(5,6,8,13) -176.4839 -DE/DX = 0.0 ! ! D59 D(7,6,8,9) -177.9417 -DE/DX = 0.0 ! ! D60 D(7,6,8,12) -56.34 -DE/DX = 0.0 ! ! D61 D(7,6,8,13) 60.6086 -DE/DX = 0.0 ! ! D62 D(6,8,9,3) 0.0 -DE/DX = 0.0 ! ! D63 D(6,8,9,10) -120.45 -DE/DX = 0.0 ! ! D64 D(6,8,9,11) 120.9064 -DE/DX = 0.0 ! ! D65 D(12,8,9,3) -120.9064 -DE/DX = 0.0 ! ! D66 D(12,8,9,10) 118.6436 -DE/DX = 0.0 ! ! D67 D(12,8,9,11) 0.0 -DE/DX = 0.0 ! ! D68 D(13,8,9,3) 120.45 -DE/DX = 0.0 ! ! D69 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D70 D(13,8,9,11) -118.6436 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111508D+00 0.283424D+00 0.945401D+00 x -0.564223D-01 -0.143411D+00 -0.478368D+00 y 0.961794D-01 0.244464D+00 0.815443D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.866502D+02 0.128402D+02 0.142867D+02 aniso 0.704771D+01 0.104436D+01 0.116201D+01 xx 0.836993D+02 0.124030D+02 0.138002D+02 yx -0.143419D+01 -0.212526D+00 -0.236467D+00 yy 0.853027D+02 0.126406D+02 0.140645D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.909486D+02 0.134772D+02 0.149954D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00746806 0.00462053 0.01014150 6 1.47722091 -2.52623055 0.01014150 6 4.00869084 -2.16284159 -1.42543939 6 3.41416946 -1.14940032 -4.02357707 6 2.13944788 1.02353323 -4.02357707 6 1.54492651 2.03697450 -1.42543939 1 0.50230069 3.81426977 -1.50661639 6 4.07639644 2.40036346 0.01014150 6 5.56108541 -0.13048762 0.01014150 1 5.91102893 -0.77916057 1.94115668 1 7.40211011 0.10061174 -0.89105457 1 5.17642386 3.89459187 -0.89105457 1 3.68093460 3.02233372 1.94115668 1 1.56232499 2.00731646 -5.72544213 1 3.99129236 -2.13318355 -5.72544213 1 5.05131666 -3.94013686 -1.50661639 1 1.87268274 -3.14820081 1.94115668 1 0.37719348 -4.02045895 -0.89105457 1 -1.84849276 -0.22647883 -0.89105457 1 -0.35741158 0.65329348 1.94115668 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111508D+00 0.283424D+00 0.945401D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.111508D+00 0.283424D+00 0.945401D+00 Dipole polarizability, Alpha (dipole orientation). 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KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 21 minutes 40.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 22.3 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Oct 24 16:42:44 2026.