Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273840/Gau-624729.inp" -scrdir="/scratch/webmo-1704971/273840/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 624730. 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 10-Sep-2025 ****************************************** %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; ----------------------------------- C6H10Br2 S,S-1,2-dibromocyclohexane ----------------------------------- 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 Br 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 Br 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 6 D12 0 H 2 B15 1 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.53478 B2 1.53417 B3 1.53478 B4 1.53906 B5 1.53906 B6 1.97356 B7 1.11581 B8 1.11581 B9 1.97356 B10 1.116 B11 1.11711 B12 1.1158 B13 1.11698 B14 1.1158 B15 1.11698 B16 1.116 B17 1.11711 A1 110.44706 A2 110.44706 A3 111.297 A4 111.297 A5 108.59212 A6 109.21687 A7 110.07728 A8 112.38926 A9 108.66146 A10 108.97809 A11 109.70559 A12 109.84676 A13 109.66033 A14 109.9863 A15 108.66146 A16 108.97809 D1 57.73842 D2 -57.27108 D3 -57.27108 D4 179.58557 D5 -65.89606 D6 66.54704 D7 -176.23288 D8 63.93381 D9 -179.3707 D10 -63.25478 D11 179.23074 D12 63.74905 D13 -178.68075 D14 63.93381 D15 -179.3707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 estimate D2E/DX2 ! ! R2 R(1,6) 1.5391 estimate D2E/DX2 ! ! R3 R(1,17) 1.116 estimate D2E/DX2 ! ! R4 R(1,18) 1.1171 estimate D2E/DX2 ! ! R5 R(2,3) 1.5342 estimate D2E/DX2 ! ! R6 R(2,15) 1.1158 estimate D2E/DX2 ! ! R7 R(2,16) 1.117 estimate D2E/DX2 ! ! R8 R(3,4) 1.5348 estimate D2E/DX2 ! ! R9 R(3,13) 1.1158 estimate D2E/DX2 ! ! R10 R(3,14) 1.117 estimate D2E/DX2 ! ! R11 R(4,5) 1.5391 estimate D2E/DX2 ! ! R12 R(4,11) 1.116 estimate D2E/DX2 ! ! R13 R(4,12) 1.1171 estimate D2E/DX2 ! ! R14 R(5,6) 1.5448 estimate D2E/DX2 ! ! R15 R(5,9) 1.1158 estimate D2E/DX2 ! ! R16 R(5,10) 1.9736 estimate D2E/DX2 ! ! R17 R(6,7) 1.9736 estimate D2E/DX2 ! ! R18 R(6,8) 1.1158 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.297 estimate D2E/DX2 ! ! A2 A(2,1,17) 108.6615 estimate D2E/DX2 ! ! A3 A(2,1,18) 108.9781 estimate D2E/DX2 ! ! A4 A(6,1,17) 109.9454 estimate D2E/DX2 ! ! A5 A(6,1,18) 110.492 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.3637 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.4471 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.6603 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.9863 estimate D2E/DX2 ! ! A10 A(3,2,15) 109.7056 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.8468 estimate D2E/DX2 ! ! A12 A(15,2,16) 107.1341 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.4471 estimate D2E/DX2 ! ! A14 A(2,3,13) 109.7056 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.8468 estimate D2E/DX2 ! ! A16 A(4,3,13) 109.6603 estimate D2E/DX2 ! ! A17 A(4,3,14) 109.9863 estimate D2E/DX2 ! ! A18 A(13,3,14) 107.1341 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.297 estimate D2E/DX2 ! ! A20 A(3,4,11) 108.6615 estimate D2E/DX2 ! ! A21 A(3,4,12) 108.9781 estimate D2E/DX2 ! ! A22 A(5,4,11) 109.9454 estimate D2E/DX2 ! ! A23 A(5,4,12) 110.492 estimate D2E/DX2 ! ! A24 A(11,4,12) 107.3637 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.9286 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.2169 estimate D2E/DX2 ! ! A27 A(4,5,10) 108.5921 estimate D2E/DX2 ! ! A28 A(6,5,9) 110.0773 estimate D2E/DX2 ! ! A29 A(6,5,10) 112.3893 estimate D2E/DX2 ! ! A30 A(9,5,10) 105.4544 estimate D2E/DX2 ! ! A31 A(1,6,5) 110.9286 estimate D2E/DX2 ! ! A32 A(1,6,7) 108.5921 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.2169 estimate D2E/DX2 ! ! A34 A(5,6,7) 112.3893 estimate D2E/DX2 ! ! A35 A(5,6,8) 110.0773 estimate D2E/DX2 ! ! A36 A(7,6,8) 105.4544 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.2711 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 63.749 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -178.6807 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 63.9338 estimate D2E/DX2 ! ! D5 D(17,1,2,15) -175.0461 estimate D2E/DX2 ! ! D6 D(17,1,2,16) -57.4759 estimate D2E/DX2 ! ! D7 D(18,1,2,3) -179.3707 estimate D2E/DX2 ! ! D8 D(18,1,2,15) -58.3506 estimate D2E/DX2 ! ! D9 D(18,1,2,16) 59.2196 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.6058 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 179.5856 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -65.8961 estimate D2E/DX2 ! ! D13 D(17,1,6,5) -64.8455 estimate D2E/DX2 ! ! D14 D(17,1,6,7) 59.1343 estimate D2E/DX2 ! ! D15 D(17,1,6,8) 173.6526 estimate D2E/DX2 ! ! D16 D(18,1,6,5) 176.8247 estimate D2E/DX2 ! ! D17 D(18,1,6,7) -59.1956 estimate D2E/DX2 ! ! D18 D(18,1,6,8) 55.3228 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 57.7384 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -63.2548 estimate D2E/DX2 ! ! D21 D(1,2,3,14) 179.2307 estimate D2E/DX2 ! ! D22 D(15,2,3,4) -63.2548 estimate D2E/DX2 ! ! D23 D(15,2,3,13) 175.752 estimate D2E/DX2 ! ! D24 D(15,2,3,14) 58.2375 estimate D2E/DX2 ! ! D25 D(16,2,3,4) 179.2307 estimate D2E/DX2 ! ! D26 D(16,2,3,13) 58.2375 estimate D2E/DX2 ! ! D27 D(16,2,3,14) -59.2769 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -57.2711 estimate D2E/DX2 ! ! D29 D(2,3,4,11) 63.9338 estimate D2E/DX2 ! ! D30 D(2,3,4,12) -179.3707 estimate D2E/DX2 ! ! D31 D(13,3,4,5) 63.749 estimate D2E/DX2 ! ! D32 D(13,3,4,11) -175.0461 estimate D2E/DX2 ! ! D33 D(13,3,4,12) -58.3506 estimate D2E/DX2 ! ! D34 D(14,3,4,5) -178.6807 estimate D2E/DX2 ! ! D35 D(14,3,4,11) -57.4759 estimate D2E/DX2 ! ! D36 D(14,3,4,12) 59.2196 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 55.6058 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -65.8961 estimate D2E/DX2 ! ! D39 D(3,4,5,10) 179.5856 estimate D2E/DX2 ! ! D40 D(11,4,5,6) -64.8455 estimate D2E/DX2 ! ! D41 D(11,4,5,9) 173.6526 estimate D2E/DX2 ! ! D42 D(11,4,5,10) 59.1343 estimate D2E/DX2 ! ! D43 D(12,4,5,6) 176.8247 estimate D2E/DX2 ! ! D44 D(12,4,5,9) 55.3228 estimate D2E/DX2 ! ! D45 D(12,4,5,10) -59.1956 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -54.4486 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -176.2329 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 66.547 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 66.547 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -55.2372 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -172.4573 estimate D2E/DX2 ! ! D52 D(10,5,6,1) -176.2329 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 61.9828 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -55.2372 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= 108 maximum allowed number of steps= 108. 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 1.534781 3 6 0 1.437508 0.000000 2.070730 4 6 0 2.208055 1.216072 1.538771 5 6 0 2.214884 1.244107 -0.000021 6 6 0 0.775292 1.206302 -0.558991 7 35 0 0.736329 1.120653 -2.530309 8 1 0 0.235724 2.145622 -0.291470 9 1 0 2.796628 0.371349 -0.380667 10 35 0 3.210965 2.840272 -0.595860 11 1 0 1.729124 2.143242 1.934301 12 1 0 3.252478 1.185680 1.933996 13 1 0 1.955181 -0.938075 1.759218 14 1 0 1.425838 0.014106 3.187561 15 1 0 -0.541494 0.900481 1.910185 16 1 0 -0.547060 -0.895889 1.916560 17 1 0 0.464601 -0.949786 -0.357094 18 1 0 -1.056328 0.011602 -0.363293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534781 0.000000 3 C 2.520784 1.534167 0.000000 4 C 2.953329 2.520784 1.534781 0.000000 5 C 2.540376 2.968018 2.537740 1.539063 0.000000 6 C 1.539063 2.537740 2.968018 2.540376 1.544765 7 Br 2.863652 4.280537 4.787178 4.328105 2.933210 8 H 2.178122 2.827447 3.409981 2.846741 2.194253 9 H 2.846741 3.409981 2.827447 2.178122 1.115807 10 Br 4.328105 4.787178 4.280537 2.863652 1.973562 11 H 3.365245 2.782620 2.167289 1.116004 2.187695 12 H 3.965449 3.484799 2.172246 1.117115 2.195549 13 H 2.792412 2.180159 1.115801 2.180112 2.815011 14 H 3.491956 2.182864 1.116981 2.185199 3.506591 15 H 2.180112 1.115801 2.180159 2.792412 3.371140 16 H 2.185199 1.116981 2.182864 3.491956 3.985122 17 H 1.116004 2.167289 2.782620 3.365245 2.829162 18 H 1.117115 2.172246 3.484799 3.965449 3.514521 6 7 8 9 10 6 C 0.000000 7 Br 1.973562 0.000000 8 H 1.115807 2.512681 0.000000 9 H 2.194253 3.070383 3.116766 0.000000 10 Br 2.933210 3.580923 3.070383 2.512681 0.000000 11 H 2.829162 4.686584 2.680355 3.104552 3.013871 12 H 3.514521 5.124964 3.869753 2.495716 3.023172 13 H 3.371140 4.911619 4.083019 2.646078 4.625937 14 H 3.985122 5.864632 4.250105 3.839132 5.048581 15 H 2.815011 4.625937 2.646078 4.083019 4.911619 16 H 3.506591 5.048581 3.839132 4.250105 5.864632 17 H 2.187695 3.013871 3.104552 2.680355 4.686584 18 H 2.195549 3.023172 2.495716 3.869753 5.124964 11 12 13 14 15 11 H 0.000000 12 H 1.799314 0.000000 13 H 3.094555 2.494767 0.000000 14 H 2.489150 2.506118 1.796390 0.000000 15 H 2.588580 3.804751 3.104267 2.507539 0.000000 16 H 3.797058 4.332404 2.507539 2.517113 1.796390 17 H 4.051708 4.193038 2.588580 3.797058 3.094555 18 H 4.193038 5.022131 3.804751 4.332404 2.494767 16 17 18 16 H 0.000000 17 H 2.489150 0.000000 18 H 2.506118 1.799314 0.000000 Stoichiometry C6H10Br2 Framework group C2[X(C6H10Br2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691923 -1.304523 1.679948 2 6 0 -0.635857 -0.429073 2.939312 3 6 0 0.635857 0.429073 2.939312 4 6 0 0.691923 1.304523 1.679948 5 6 0 0.627925 0.449761 0.401668 6 6 0 -0.627925 -0.449761 0.401668 7 35 0 -0.691923 -1.651362 -1.162623 8 1 0 -1.548260 0.177342 0.332736 9 1 0 1.548260 -0.177342 0.332736 10 35 0 0.691923 1.651362 -1.162623 11 1 0 -0.164966 2.019126 1.703368 12 1 0 1.630988 1.909275 1.699405 13 1 0 1.534903 -0.230632 2.978244 14 1 0 0.659581 1.071876 3.852486 15 1 0 -1.534903 0.230632 2.978244 16 1 0 -0.659581 -1.071876 3.852486 17 1 0 0.164966 -2.019126 1.703368 18 1 0 -1.630988 -1.909275 1.699405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8949520 0.8142294 0.4412011 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted cartesian basis functions of B symmetry. There are 164 symmetry adapted basis functions of A symmetry. There are 164 symmetry adapted basis functions of B symmetry. 328 basis functions, 532 primitive gaussians, 348 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 926.3940406548 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 328 RedAO= T EigKep= 1.37D-05 NBF= 164 164 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 164 164 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. 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) = -5383.02758352 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80716-482.80716 -62.46160 -62.46160 -56.28141 Alpha occ. eigenvalues -- -56.28141 -56.27751 -56.27751 -56.27742 -56.27742 Alpha occ. eigenvalues -- -10.25129 -10.25109 -10.19716 -10.19715 -10.19079 Alpha occ. eigenvalues -- -10.19056 -8.68012 -8.68011 -6.51118 -6.51118 Alpha occ. eigenvalues -- -6.49869 -6.49869 -6.49840 -6.49840 -2.62146 Alpha occ. eigenvalues -- -2.62144 -2.61797 -2.61793 -2.61775 -2.61771 Alpha occ. eigenvalues -- -2.60780 -2.60779 -2.60777 -2.60776 -0.87715 Alpha occ. eigenvalues -- -0.80401 -0.80169 -0.74302 -0.71849 -0.62779 Alpha occ. eigenvalues -- -0.61335 -0.57982 -0.49341 -0.47054 -0.46836 Alpha occ. eigenvalues -- -0.44939 -0.42396 -0.40265 -0.40040 -0.37873 Alpha occ. eigenvalues -- -0.37209 -0.34790 -0.33443 -0.33237 -0.29051 Alpha occ. eigenvalues -- -0.28693 -0.28059 -0.27106 Alpha virt. eigenvalues -- -0.03808 -0.00900 0.00036 0.00479 0.01158 Alpha virt. eigenvalues -- 0.01419 0.04158 0.04351 0.04668 0.04781 Alpha virt. eigenvalues -- 0.04845 0.06371 0.06578 0.06964 0.07496 Alpha virt. eigenvalues -- 0.07588 0.08302 0.08746 0.10327 0.10505 Alpha virt. eigenvalues -- 0.11185 0.11611 0.11833 0.12434 0.13647 Alpha virt. eigenvalues -- 0.14776 0.14798 0.14813 0.16126 0.16971 Alpha virt. eigenvalues -- 0.17286 0.17544 0.17815 0.18680 0.18916 Alpha virt. eigenvalues -- 0.20370 0.20532 0.21360 0.21969 0.22536 Alpha virt. eigenvalues -- 0.23669 0.23983 0.24841 0.25313 0.26296 Alpha virt. eigenvalues -- 0.27176 0.28933 0.28971 0.30456 0.30483 Alpha virt. eigenvalues -- 0.34253 0.34711 0.34973 0.35884 0.36072 Alpha virt. eigenvalues -- 0.36625 0.36825 0.38815 0.40434 0.41419 Alpha virt. eigenvalues -- 0.41951 0.43439 0.43508 0.44305 0.46008 Alpha virt. eigenvalues -- 0.46924 0.48523 0.49071 0.50811 0.51240 Alpha virt. eigenvalues -- 0.53061 0.53240 0.54680 0.55740 0.56915 Alpha virt. eigenvalues -- 0.58718 0.59352 0.59875 0.60735 0.61715 Alpha virt. eigenvalues -- 0.62234 0.63186 0.64156 0.65036 0.67871 Alpha virt. eigenvalues -- 0.68627 0.69677 0.69873 0.71194 0.71560 Alpha virt. eigenvalues -- 0.71611 0.73607 0.75931 0.76356 0.77390 Alpha virt. eigenvalues -- 0.82793 0.84175 0.86219 0.88745 0.88888 Alpha virt. eigenvalues -- 0.91295 0.91362 0.93313 0.97488 0.99072 Alpha virt. eigenvalues -- 1.03107 1.03591 1.06019 1.07488 1.07534 Alpha virt. eigenvalues -- 1.10448 1.17832 1.18289 1.21455 1.23604 Alpha virt. eigenvalues -- 1.24353 1.25447 1.26112 1.28275 1.29052 Alpha virt. eigenvalues -- 1.29145 1.31445 1.32525 1.33790 1.37142 Alpha virt. eigenvalues -- 1.38580 1.38930 1.39738 1.42683 1.47829 Alpha virt. eigenvalues -- 1.51019 1.54480 1.70379 1.72421 1.74533 Alpha virt. eigenvalues -- 1.75037 1.76918 1.79856 1.81528 1.82006 Alpha virt. eigenvalues -- 1.84775 1.86720 1.87022 1.90113 1.91307 Alpha virt. eigenvalues -- 1.92789 1.94280 1.95278 1.97769 1.97876 Alpha virt. eigenvalues -- 2.00331 2.03650 2.03671 2.06266 2.09371 Alpha virt. eigenvalues -- 2.10368 2.12298 2.13406 2.13737 2.14115 Alpha virt. eigenvalues -- 2.17706 2.18655 2.20147 2.24714 2.26451 Alpha virt. eigenvalues -- 2.29050 2.29825 2.30007 2.31919 2.32972 Alpha virt. eigenvalues -- 2.33149 2.36735 2.38109 2.43634 2.48710 Alpha virt. eigenvalues -- 2.50449 2.57942 2.61346 2.70973 2.71872 Alpha virt. eigenvalues -- 2.74514 2.77012 2.78905 2.81290 2.81506 Alpha virt. eigenvalues -- 2.83254 2.84262 2.87693 2.96018 2.96698 Alpha virt. eigenvalues -- 2.98183 3.09109 3.09819 3.23720 3.25358 Alpha virt. eigenvalues -- 3.25508 3.29206 3.32185 3.35008 3.40579 Alpha virt. eigenvalues -- 3.43461 3.45144 3.45681 3.46341 3.47634 Alpha virt. eigenvalues -- 3.48824 3.49868 3.55905 3.58012 3.58860 Alpha virt. eigenvalues -- 3.59156 3.59972 3.60906 3.61912 3.64450 Alpha virt. eigenvalues -- 3.64604 3.68272 3.69888 3.70052 3.74034 Alpha virt. eigenvalues -- 3.74649 3.84909 3.86044 3.86595 4.06642 Alpha virt. eigenvalues -- 4.07224 4.17093 4.17380 4.18943 4.22198 Alpha virt. eigenvalues -- 4.30358 4.31916 4.40516 4.43127 4.43318 Alpha virt. eigenvalues -- 4.49724 6.19183 6.22920 6.25863 6.26869 Alpha virt. eigenvalues -- 6.29777 6.34636 6.34719 6.38606 6.40517 Alpha virt. eigenvalues -- 6.41949 6.86841 6.93397 7.59713 7.59911 Alpha virt. eigenvalues -- 7.60351 7.66220 7.75013 7.85085 23.77056 Alpha virt. eigenvalues -- 23.79099 23.88996 23.94283 23.94361 23.99996 Alpha virt. eigenvalues -- 48.06583 48.11354 289.80652 289.80758 289.81572 Alpha virt. eigenvalues -- 289.86687 289.99448 290.089401020.888931020.95022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448868 0.133058 0.022117 0.100636 -0.072677 0.077276 2 C 0.133058 5.487758 0.023220 0.022117 0.215613 -0.256664 3 C 0.022117 0.023220 5.487758 0.133058 -0.256664 0.215613 4 C 0.100636 0.022117 0.133058 5.448868 0.077276 -0.072677 5 C -0.072677 0.215613 -0.256664 0.077276 5.856717 -0.379544 6 C 0.077276 -0.256664 0.215613 -0.072677 -0.379544 5.856717 7 Br -0.058178 0.012336 -0.006637 0.001468 -0.079101 0.272015 8 H -0.056610 -0.034836 0.010088 -0.024132 -0.073430 0.503347 9 H -0.024132 0.010088 -0.034836 -0.056610 0.503347 -0.073430 10 Br 0.001468 -0.006637 0.012336 -0.058178 0.272015 -0.079101 11 H -0.003401 -0.005838 -0.074468 0.450359 -0.030926 -0.002376 12 H -0.001787 0.013289 -0.049482 0.435971 -0.038498 0.000532 13 H -0.015125 -0.055230 0.455546 -0.069168 0.009568 0.009615 14 H 0.013672 -0.042492 0.423276 -0.040018 -0.000254 0.001168 15 H -0.069168 0.455546 -0.055230 -0.015125 0.009615 0.009568 16 H -0.040018 0.423276 -0.042492 0.013672 0.001168 -0.000254 17 H 0.450359 -0.074468 -0.005838 -0.003401 -0.002376 -0.030926 18 H 0.435971 -0.049482 0.013289 -0.001787 0.000532 -0.038498 7 8 9 10 11 12 1 C -0.058178 -0.056610 -0.024132 0.001468 -0.003401 -0.001787 2 C 0.012336 -0.034836 0.010088 -0.006637 -0.005838 0.013289 3 C -0.006637 0.010088 -0.034836 0.012336 -0.074468 -0.049482 4 C 0.001468 -0.024132 -0.056610 -0.058178 0.450359 0.435971 5 C -0.079101 -0.073430 0.503347 0.272015 -0.030926 -0.038498 6 C 0.272015 0.503347 -0.073430 -0.079101 -0.002376 0.000532 7 Br 34.909710 -0.020869 0.003531 -0.008318 0.001227 -0.001203 8 H -0.020869 0.534871 0.005674 0.003531 0.000471 -0.000079 9 H 0.003531 0.005674 0.534871 -0.020869 0.005563 -0.007083 10 Br -0.008318 0.003531 -0.020869 34.909710 0.005748 -0.005565 11 H 0.001227 0.000471 0.005563 0.005748 0.553320 -0.032277 12 H -0.001203 -0.000079 -0.007083 -0.005565 -0.032277 0.561928 13 H 0.000776 -0.000317 0.000372 0.001664 0.006588 -0.005729 14 H 0.000147 -0.000018 0.000014 -0.001753 -0.005824 -0.004694 15 H 0.001664 0.000372 -0.000317 0.000776 0.000251 0.000016 16 H -0.001753 0.000014 -0.000018 0.000147 -0.000021 -0.000359 17 H 0.005748 0.005563 0.000471 0.001227 -0.000256 -0.000020 18 H -0.005565 -0.007083 -0.000079 -0.001203 -0.000020 0.000104 13 14 15 16 17 18 1 C -0.015125 0.013672 -0.069168 -0.040018 0.450359 0.435971 2 C -0.055230 -0.042492 0.455546 0.423276 -0.074468 -0.049482 3 C 0.455546 0.423276 -0.055230 -0.042492 -0.005838 0.013289 4 C -0.069168 -0.040018 -0.015125 0.013672 -0.003401 -0.001787 5 C 0.009568 -0.000254 0.009615 0.001168 -0.002376 0.000532 6 C 0.009615 0.001168 0.009568 -0.000254 -0.030926 -0.038498 7 Br 0.000776 0.000147 0.001664 -0.001753 0.005748 -0.005565 8 H -0.000317 -0.000018 0.000372 0.000014 0.005563 -0.007083 9 H 0.000372 0.000014 -0.000317 -0.000018 0.000471 -0.000079 10 Br 0.001664 -0.001753 0.000776 0.000147 0.001227 -0.001203 11 H 0.006588 -0.005824 0.000251 -0.000021 -0.000256 -0.000020 12 H -0.005729 -0.004694 0.000016 -0.000359 -0.000020 0.000104 13 H 0.581253 -0.035960 0.006750 -0.005934 0.000251 0.000016 14 H -0.035960 0.586559 -0.005934 -0.004552 -0.000021 -0.000359 15 H 0.006750 -0.005934 0.581253 -0.035960 0.006588 -0.005729 16 H -0.005934 -0.004552 -0.035960 0.586559 -0.005824 -0.004694 17 H 0.000251 -0.000021 0.006588 -0.005824 0.553320 -0.032277 18 H 0.000016 -0.000359 -0.005729 -0.004694 -0.032277 0.561928 Mulliken charges: 1 1 C -0.342327 2 C -0.270656 3 C -0.270656 4 C -0.342327 5 C -0.012382 6 C -0.012382 7 Br -0.026998 8 H 0.153443 9 H 0.153443 10 Br -0.026998 11 H 0.131880 12 H 0.134934 13 H 0.115064 14 H 0.117042 15 H 0.115064 16 H 0.117042 17 H 0.131880 18 H 0.134934 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075513 2 C -0.038550 3 C -0.038550 4 C -0.075513 5 C 0.141061 6 C 0.141061 7 Br -0.026998 10 Br -0.026998 Electronic spatial extent (au): = 2281.7858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 3.6752 Tot= 3.6752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.8172 YY= -78.8361 ZZ= -73.0309 XY= -1.4977 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7442 YY= -3.2747 ZZ= 2.5305 XY= -1.4977 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -66.4496 XYY= -0.0000 XXY= -0.0000 XXZ= -19.5286 XZZ= -0.0000 YZZ= 0.0000 YYZ= -21.5235 XYZ= 1.8004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.1628 YYYY= -926.5553 ZZZZ= -1342.3199 XXXY= -190.2201 XXXZ= 0.0000 YYYX= -188.6967 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -212.4787 XXZZ= -290.7094 YYZZ= -356.2477 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -56.5610 N-N= 9.263940406548D+02 E-N=-1.470306950013D+04 KE= 5.375934240296D+03 Symmetry A KE= 2.690092395006D+03 Symmetry B KE= 2.685841845290D+03 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 -0.008691750 -0.009862920 -0.003356303 2 6 -0.005521102 -0.003538210 0.008315131 3 6 -0.000732244 -0.006330773 0.008457425 4 6 0.005836249 0.005356390 0.011015252 5 6 -0.001957066 -0.015537118 0.000785706 6 6 -0.003393558 0.007092803 0.013565596 7 35 0.000448640 0.000831585 -0.003304619 8 1 0.009462839 -0.011909655 -0.005769861 9 1 -0.008312999 0.013724325 0.002685789 10 35 0.001540102 0.002307033 -0.002029532 11 1 0.007219159 -0.009492541 -0.005867116 12 1 -0.013241005 0.003435498 -0.008432838 13 1 -0.005922182 0.009406167 0.004201807 14 1 0.002261904 -0.000093112 -0.014144848 15 1 0.005482787 -0.010099617 -0.003023272 16 1 0.005235494 0.011925448 -0.005964470 17 1 -0.005726428 0.011848357 0.001863354 18 1 0.016011161 0.000936341 0.001002800 ------------------------------------------------------------------- Cartesian Forces: Max 0.016011161 RMS 0.007697674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015985351 RMS 0.004636075 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00467 0.00475 0.00593 0.01874 0.01958 Eigenvalues --- 0.03776 0.04152 0.04173 0.04554 0.04711 Eigenvalues --- 0.04736 0.04847 0.05478 0.05496 0.05988 Eigenvalues --- 0.06107 0.07934 0.07935 0.08042 0.08049 Eigenvalues --- 0.08052 0.08374 0.09255 0.10300 0.11942 Eigenvalues --- 0.13008 0.15082 0.15082 0.15446 0.17375 Eigenvalues --- 0.17426 0.22410 0.27139 0.27561 0.27639 Eigenvalues --- 0.28709 0.28814 0.28823 0.31858 0.31858 Eigenvalues --- 0.31872 0.31872 0.31973 0.31973 0.31993 Eigenvalues --- 0.31993 0.31994 0.31994 RFO step: Lambda=-8.30368973D-03 EMin= 4.67370206D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02156187 RMS(Int)= 0.00040355 Iteration 2 RMS(Cart)= 0.00041071 RMS(Int)= 0.00013089 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00013089 ClnCor: largest displacement from symmetrization is 2.82D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90032 -0.00072 0.00000 -0.00121 -0.00123 2.89909 R2 2.90841 -0.00472 0.00000 -0.01722 -0.01721 2.89120 R3 2.10894 -0.01306 0.00000 -0.03982 -0.03982 2.06912 R4 2.11104 -0.01546 0.00000 -0.04728 -0.04728 2.06376 R5 2.89916 -0.00342 0.00000 -0.00922 -0.00924 2.88992 R6 2.10856 -0.01183 0.00000 -0.03604 -0.03604 2.07252 R7 2.11079 -0.01417 0.00000 -0.04332 -0.04332 2.06746 R8 2.90032 -0.00072 0.00000 -0.00121 -0.00123 2.89909 R9 2.10856 -0.01183 0.00000 -0.03604 -0.03604 2.07252 R10 2.11079 -0.01417 0.00000 -0.04332 -0.04332 2.06746 R11 2.90841 -0.00472 0.00000 -0.01722 -0.01721 2.89120 R12 2.10894 -0.01306 0.00000 -0.03982 -0.03982 2.06912 R13 2.11104 -0.01546 0.00000 -0.04728 -0.04728 2.06376 R14 2.91918 -0.01019 0.00000 -0.03755 -0.03753 2.88165 R15 2.10857 -0.01599 0.00000 -0.04870 -0.04870 2.05987 R16 3.72949 0.00326 0.00000 0.02046 0.02046 3.74995 R17 3.72949 0.00326 0.00000 0.02046 0.02046 3.74995 R18 2.10857 -0.01599 0.00000 -0.04870 -0.04870 2.05987 A1 1.94250 -0.00065 0.00000 0.00104 0.00110 1.94360 A2 1.89650 0.00137 0.00000 0.01585 0.01580 1.91230 A3 1.90203 0.00316 0.00000 0.03218 0.03220 1.93423 A4 1.91891 -0.00077 0.00000 -0.01397 -0.01408 1.90483 A5 1.92845 -0.00239 0.00000 -0.02476 -0.02488 1.90357 A6 1.87385 -0.00062 0.00000 -0.00973 -0.01046 1.86339 A7 1.92766 -0.00060 0.00000 0.00454 0.00438 1.93205 A8 1.91393 0.00062 0.00000 0.00040 0.00043 1.91436 A9 1.91962 -0.00075 0.00000 -0.00681 -0.00688 1.91275 A10 1.91472 -0.00060 0.00000 -0.00778 -0.00772 1.90700 A11 1.91719 0.00195 0.00000 0.01821 0.01827 1.93546 A12 1.86984 -0.00061 0.00000 -0.00900 -0.00900 1.86084 A13 1.92766 -0.00060 0.00000 0.00454 0.00438 1.93205 A14 1.91472 -0.00060 0.00000 -0.00778 -0.00772 1.90700 A15 1.91719 0.00195 0.00000 0.01821 0.01827 1.93546 A16 1.91393 0.00062 0.00000 0.00040 0.00043 1.91436 A17 1.91962 -0.00075 0.00000 -0.00681 -0.00688 1.91275 A18 1.86984 -0.00061 0.00000 -0.00900 -0.00900 1.86084 A19 1.94250 -0.00065 0.00000 0.00104 0.00110 1.94360 A20 1.89650 0.00137 0.00000 0.01585 0.01580 1.91230 A21 1.90203 0.00316 0.00000 0.03218 0.03220 1.93423 A22 1.91891 -0.00077 0.00000 -0.01397 -0.01408 1.90483 A23 1.92845 -0.00239 0.00000 -0.02476 -0.02488 1.90357 A24 1.87385 -0.00062 0.00000 -0.00973 -0.01046 1.86339 A25 1.93607 0.00144 0.00000 0.00533 0.00527 1.94134 A26 1.90619 0.00140 0.00000 0.02180 0.02184 1.92803 A27 1.89529 0.00042 0.00000 0.00584 0.00588 1.90117 A28 1.92121 -0.00140 0.00000 -0.00932 -0.00950 1.91171 A29 1.96156 -0.00135 0.00000 -0.00895 -0.00898 1.95258 A30 1.84053 -0.00053 0.00000 -0.01449 -0.01469 1.82584 A31 1.93607 0.00144 0.00000 0.00533 0.00527 1.94134 A32 1.89529 0.00042 0.00000 0.00584 0.00588 1.90117 A33 1.90619 0.00140 0.00000 0.02180 0.02184 1.92803 A34 1.96156 -0.00135 0.00000 -0.00895 -0.00898 1.95258 A35 1.92121 -0.00140 0.00000 -0.00932 -0.00950 1.91171 A36 1.84053 -0.00053 0.00000 -0.01449 -0.01469 1.82584 D1 -0.99957 0.00060 0.00000 0.01864 0.01867 -0.98090 D2 1.11263 -0.00012 0.00000 0.01213 0.01214 1.12477 D3 -3.11857 -0.00095 0.00000 -0.00262 -0.00256 -3.12113 D4 1.11586 0.00014 0.00000 0.01237 0.01227 1.12813 D5 -3.05513 -0.00059 0.00000 0.00586 0.00574 -3.04939 D6 -1.00314 -0.00141 0.00000 -0.00889 -0.00896 -1.01210 D7 -3.13061 0.00189 0.00000 0.02729 0.02736 -3.10325 D8 -1.01841 0.00117 0.00000 0.02078 0.02084 -0.99757 D9 1.03358 0.00034 0.00000 0.00602 0.00613 1.03971 D10 0.97050 -0.00017 0.00000 -0.00182 -0.00179 0.96871 D11 3.13436 -0.00062 0.00000 -0.00554 -0.00555 3.12881 D12 -1.15010 -0.00028 0.00000 -0.00804 -0.00807 -1.15818 D13 -1.13177 -0.00096 0.00000 -0.01310 -0.01292 -1.14469 D14 1.03209 -0.00141 0.00000 -0.01681 -0.01668 1.01541 D15 3.03081 -0.00107 0.00000 -0.01931 -0.01920 3.01161 D16 3.08617 0.00176 0.00000 0.02275 0.02261 3.10879 D17 -1.03316 0.00131 0.00000 0.01903 0.01886 -1.01429 D18 0.96556 0.00165 0.00000 0.01653 0.01634 0.98190 D19 1.00773 -0.00032 0.00000 -0.02515 -0.02524 0.98248 D20 -1.10400 -0.00032 0.00000 -0.02351 -0.02356 -1.12756 D21 3.12817 -0.00037 0.00000 -0.01873 -0.01873 3.10943 D22 -1.10400 -0.00032 0.00000 -0.02351 -0.02356 -1.12756 D23 3.06745 -0.00032 0.00000 -0.02187 -0.02187 3.04558 D24 1.01644 -0.00037 0.00000 -0.01709 -0.01705 0.99939 D25 3.12817 -0.00037 0.00000 -0.01873 -0.01873 3.10943 D26 1.01644 -0.00037 0.00000 -0.01709 -0.01705 0.99939 D27 -1.03458 -0.00042 0.00000 -0.01230 -0.01222 -1.04680 D28 -0.99957 0.00060 0.00000 0.01864 0.01867 -0.98090 D29 1.11586 0.00014 0.00000 0.01237 0.01227 1.12813 D30 -3.13061 0.00189 0.00000 0.02729 0.02736 -3.10325 D31 1.11263 -0.00012 0.00000 0.01213 0.01214 1.12477 D32 -3.05513 -0.00059 0.00000 0.00586 0.00574 -3.04939 D33 -1.01841 0.00117 0.00000 0.02078 0.02084 -0.99757 D34 -3.11857 -0.00095 0.00000 -0.00262 -0.00256 -3.12113 D35 -1.00314 -0.00141 0.00000 -0.00889 -0.00896 -1.01210 D36 1.03358 0.00034 0.00000 0.00602 0.00613 1.03971 D37 0.97050 -0.00017 0.00000 -0.00182 -0.00179 0.96871 D38 -1.15010 -0.00028 0.00000 -0.00804 -0.00807 -1.15818 D39 3.13436 -0.00062 0.00000 -0.00554 -0.00555 3.12881 D40 -1.13177 -0.00096 0.00000 -0.01310 -0.01292 -1.14469 D41 3.03081 -0.00107 0.00000 -0.01931 -0.01920 3.01161 D42 1.03209 -0.00141 0.00000 -0.01681 -0.01668 1.01541 D43 3.08617 0.00176 0.00000 0.02275 0.02261 3.10879 D44 0.96556 0.00165 0.00000 0.01653 0.01634 0.98190 D45 -1.03316 0.00131 0.00000 0.01903 0.01886 -1.01429 D46 -0.95031 -0.00073 0.00000 -0.00897 -0.00894 -0.95925 D47 -3.07584 -0.00137 0.00000 -0.01404 -0.01397 -3.08981 D48 1.16146 0.00104 0.00000 0.01569 0.01563 1.17709 D49 1.16146 0.00104 0.00000 0.01569 0.01563 1.17709 D50 -0.96407 0.00041 0.00000 0.01062 0.01060 -0.95347 D51 -3.00995 0.00282 0.00000 0.04036 0.04020 -2.96975 D52 -3.07584 -0.00137 0.00000 -0.01404 -0.01397 -3.08981 D53 1.08180 -0.00201 0.00000 -0.01911 -0.01899 1.06281 D54 -0.96407 0.00041 0.00000 0.01062 0.01060 -0.95347 Item Value Threshold Converged? Maximum Force 0.015985 0.000450 NO RMS Force 0.004636 0.000300 NO Maximum Displacement 0.070615 0.001800 NO RMS Displacement 0.021631 0.001200 NO Predicted change in Energy=-4.328586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000719 -0.000694 0.008850 2 6 0 -0.000380 -0.013713 1.542925 3 6 0 1.429677 0.000755 2.084609 4 6 0 2.202822 1.209643 1.542027 5 6 0 2.199777 1.232159 0.012240 6 6 0 0.777885 1.198502 -0.537690 7 35 0 0.753554 1.131730 -2.520807 8 1 0 0.268274 2.129051 -0.287590 9 1 0 2.763327 0.386736 -0.382534 10 35 0 3.195466 2.831920 -0.609991 11 1 0 1.748508 2.133200 1.915540 12 1 0 3.235706 1.200881 1.896628 13 1 0 1.937705 -0.925374 1.789633 14 1 0 1.432372 0.024389 3.178405 15 1 0 -0.538807 0.864440 1.919437 16 1 0 -0.544737 -0.892193 1.901959 17 1 0 0.455297 -0.923834 -0.365372 18 1 0 -1.019445 0.028142 -0.379869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534131 0.000000 3 C 2.520059 1.529279 0.000000 4 C 2.943605 2.520059 1.534131 0.000000 5 C 2.521070 2.955652 2.530636 1.529956 0.000000 6 C 1.529956 2.530636 2.955652 2.521070 1.524904 7 Br 2.871987 4.288866 4.790209 4.314287 2.918557 8 H 2.166859 2.830971 3.392024 2.816965 2.150585 9 H 2.816965 3.392024 2.830971 2.166859 1.090035 10 Br 4.314287 4.790209 4.288866 2.871987 1.984390 11 H 3.353168 2.794044 2.162766 1.094929 2.153617 12 H 3.933527 3.474564 2.176553 1.092093 2.150592 13 H 2.788931 2.155960 1.096731 2.165615 2.807623 14 H 3.477980 2.174632 1.094055 2.162441 3.474510 15 H 2.165615 1.096731 2.155960 2.788931 3.357448 16 H 2.162441 1.094055 2.174632 3.477980 3.951741 17 H 1.094929 2.162766 2.794044 3.353168 2.798947 18 H 1.092093 2.176553 3.474564 3.933527 3.459305 6 7 8 9 10 6 C 0.000000 7 Br 1.984390 0.000000 8 H 1.090035 2.493472 0.000000 9 H 2.150585 3.027609 3.044662 0.000000 10 Br 2.918557 3.536212 3.027609 2.493472 0.000000 11 H 2.798947 4.655539 2.654222 3.059598 2.993360 12 H 3.459305 5.067504 3.799732 2.465878 2.990827 13 H 3.357448 4.920750 4.053562 2.668631 4.632214 14 H 3.951741 5.845342 4.218750 3.818773 5.034151 15 H 2.807623 4.632214 2.668631 4.053562 4.920750 16 H 3.474510 5.034151 3.818773 4.218750 5.845342 17 H 2.153617 2.993360 3.059598 2.654222 4.655539 18 H 2.150592 2.990827 2.465878 3.799732 5.067504 11 12 13 14 15 11 H 0.000000 12 H 1.755373 0.000000 13 H 3.067005 2.493434 0.000000 14 H 2.478277 2.505814 1.756730 0.000000 15 H 2.615641 3.789547 3.058332 2.485203 0.000000 16 H 3.796335 4.321196 2.485203 2.525549 1.756730 17 H 4.027457 4.166741 2.615641 3.796335 3.067005 18 H 4.166741 4.966293 3.789547 4.321196 2.493434 16 17 18 16 H 0.000000 17 H 2.478277 0.000000 18 H 2.505814 1.755373 0.000000 Stoichiometry C6H10Br2 Framework group C2[X(C6H10Br2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667555 -1.311706 1.685423 2 6 0 -0.005499 -0.764619 2.950829 3 6 0 0.005499 0.764619 2.950829 4 6 0 -0.667555 1.311706 1.685423 5 6 0 -0.005499 0.762432 0.420218 6 6 0 0.005499 -0.762432 0.420218 7 35 0 0.943986 -1.495021 -1.167346 8 1 0 -1.015359 -1.134256 0.332060 9 1 0 1.015359 1.134256 0.332060 10 35 0 -0.943986 1.495021 -1.167346 11 1 0 -1.727079 1.035519 1.684991 12 1 0 -0.626448 2.402827 1.664633 13 1 0 1.042208 1.118995 3.000512 14 1 0 -0.502564 1.158459 3.836108 15 1 0 -1.042208 -1.118995 3.000512 16 1 0 0.502564 -1.158459 3.836108 17 1 0 1.727079 -1.035519 1.684991 18 1 0 0.626448 -2.402827 1.664633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8899902 0.8331303 0.4449187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted cartesian basis functions of B symmetry. There are 164 symmetry adapted basis functions of A symmetry. There are 164 symmetry adapted basis functions of B symmetry. 328 basis functions, 532 primitive gaussians, 348 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 930.5901649951 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 328 RedAO= T EigKep= 1.37D-05 NBF= 164 164 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 164 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273840/Gau-624730.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.887025 0.000000 -0.000000 -0.461722 Ang= -55.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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. 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) = -5383.03200930 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0013 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 -0.000808578 -0.001303736 -0.000300714 2 6 -0.000032453 0.000836270 0.000891878 3 6 -0.000174352 -0.001162648 -0.000337191 4 6 0.000423064 0.000695321 0.001334729 5 6 -0.002730196 -0.004382224 -0.000415062 6 6 0.001132980 0.001861511 0.004699071 7 35 -0.000697740 -0.000345248 -0.001853897 8 1 -0.000074789 -0.000171472 -0.001823800 9 1 0.000925786 0.001514509 -0.000458722 10 35 0.001395906 0.001447089 -0.000018706 11 1 0.000275232 -0.000202907 -0.000241811 12 1 -0.000416688 0.000074045 -0.000450015 13 1 0.000157565 0.000355376 0.000494195 14 1 0.000063314 0.000373542 -0.000695179 15 1 -0.000271203 -0.000534720 -0.000189397 16 1 0.000407904 0.000370132 -0.000568711 17 1 -0.000162251 0.000381213 -0.000061223 18 1 0.000586498 0.000193948 -0.000005445 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699071 RMS 0.001213403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873157 RMS 0.000425959 Search for a local minimum. Step number 2 out of a maximum of 108 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= -4.43D-03 DEPred=-4.33D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2867D-01 Trust test= 1.02D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00468 0.00469 0.00583 0.01854 0.01940 Eigenvalues --- 0.03730 0.04098 0.04104 0.04537 0.04693 Eigenvalues --- 0.04716 0.04830 0.05422 0.05460 0.05908 Eigenvalues --- 0.06167 0.07951 0.07995 0.08078 0.08080 Eigenvalues --- 0.08214 0.08439 0.09333 0.10399 0.11986 Eigenvalues --- 0.13230 0.14787 0.15082 0.15496 0.17456 Eigenvalues --- 0.17460 0.22368 0.27143 0.27627 0.27643 Eigenvalues --- 0.28700 0.28821 0.28863 0.31653 0.31858 Eigenvalues --- 0.31872 0.31874 0.31973 0.31979 0.31992 Eigenvalues --- 0.31993 0.31994 0.32094 RFO step: Lambda=-2.83561738D-04 EMin= 4.68347219D-03 Quartic linear search produced a step of 0.04754. Iteration 1 RMS(Cart)= 0.01295765 RMS(Int)= 0.00012786 Iteration 2 RMS(Cart)= 0.00012800 RMS(Int)= 0.00002306 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002306 ClnCor: largest displacement from symmetrization is 1.15D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89909 -0.00007 -0.00006 -0.00081 -0.00088 2.89821 R2 2.89120 0.00030 -0.00082 0.00205 0.00124 2.89244 R3 2.06912 -0.00037 -0.00189 -0.00037 -0.00226 2.06685 R4 2.06376 -0.00054 -0.00225 -0.00079 -0.00304 2.06072 R5 2.88992 -0.00011 -0.00044 -0.00028 -0.00072 2.88920 R6 2.07252 -0.00036 -0.00171 -0.00043 -0.00214 2.07038 R7 2.06746 -0.00069 -0.00206 -0.00135 -0.00341 2.06406 R8 2.89909 -0.00007 -0.00006 -0.00081 -0.00088 2.89821 R9 2.07252 -0.00036 -0.00171 -0.00043 -0.00214 2.07038 R10 2.06746 -0.00069 -0.00206 -0.00135 -0.00341 2.06406 R11 2.89120 0.00030 -0.00082 0.00205 0.00124 2.89244 R12 2.06912 -0.00037 -0.00189 -0.00037 -0.00226 2.06685 R13 2.06376 -0.00054 -0.00225 -0.00079 -0.00304 2.06072 R14 2.88165 -0.00027 -0.00178 -0.00013 -0.00191 2.87974 R15 2.05987 -0.00053 -0.00232 -0.00072 -0.00303 2.05683 R16 3.74995 0.00187 0.00097 0.01249 0.01346 3.76342 R17 3.74995 0.00187 0.00097 0.01249 0.01346 3.76342 R18 2.05987 -0.00053 -0.00232 -0.00072 -0.00303 2.05683 A1 1.94360 -0.00017 0.00005 0.00290 0.00294 1.94654 A2 1.91230 0.00027 0.00075 -0.00005 0.00071 1.91301 A3 1.93423 0.00010 0.00153 0.00092 0.00246 1.93668 A4 1.90483 -0.00010 -0.00067 -0.00177 -0.00244 1.90239 A5 1.90357 -0.00007 -0.00118 -0.00199 -0.00318 1.90039 A6 1.86339 -0.00003 -0.00050 -0.00021 -0.00075 1.86264 A7 1.93205 0.00004 0.00021 -0.00016 0.00004 1.93209 A8 1.91436 -0.00013 0.00002 0.00123 0.00123 1.91560 A9 1.91275 -0.00020 -0.00033 -0.00496 -0.00529 1.90746 A10 1.90700 0.00026 -0.00037 0.00627 0.00590 1.91291 A11 1.93546 0.00005 0.00087 -0.00211 -0.00125 1.93420 A12 1.86084 -0.00003 -0.00043 -0.00019 -0.00061 1.86023 A13 1.93205 0.00004 0.00021 -0.00016 0.00004 1.93209 A14 1.90700 0.00026 -0.00037 0.00627 0.00590 1.91291 A15 1.93546 0.00005 0.00087 -0.00211 -0.00125 1.93420 A16 1.91436 -0.00013 0.00002 0.00123 0.00123 1.91560 A17 1.91275 -0.00020 -0.00033 -0.00496 -0.00529 1.90746 A18 1.86084 -0.00003 -0.00043 -0.00019 -0.00061 1.86023 A19 1.94360 -0.00017 0.00005 0.00290 0.00294 1.94654 A20 1.91230 0.00027 0.00075 -0.00005 0.00071 1.91301 A21 1.93423 0.00010 0.00153 0.00092 0.00246 1.93668 A22 1.90483 -0.00010 -0.00067 -0.00177 -0.00244 1.90239 A23 1.90357 -0.00007 -0.00118 -0.00199 -0.00318 1.90039 A24 1.86339 -0.00003 -0.00050 -0.00021 -0.00075 1.86264 A25 1.94134 -0.00010 0.00025 0.00264 0.00284 1.94419 A26 1.92803 0.00021 0.00104 0.00727 0.00821 1.93624 A27 1.90117 -0.00075 0.00028 -0.01141 -0.01112 1.89005 A28 1.91171 0.00052 -0.00045 0.01037 0.00982 1.92153 A29 1.95258 0.00064 -0.00043 0.00149 0.00106 1.95364 A30 1.82584 -0.00053 -0.00070 -0.01102 -0.01169 1.81415 A31 1.94134 -0.00010 0.00025 0.00264 0.00284 1.94419 A32 1.90117 -0.00075 0.00028 -0.01141 -0.01112 1.89005 A33 1.92803 0.00021 0.00104 0.00727 0.00821 1.93624 A34 1.95258 0.00064 -0.00043 0.00149 0.00106 1.95364 A35 1.91171 0.00052 -0.00045 0.01037 0.00982 1.92153 A36 1.82584 -0.00053 -0.00070 -0.01102 -0.01169 1.81415 D1 -0.98090 -0.00006 0.00089 0.00131 0.00219 -0.97871 D2 1.12477 0.00021 0.00058 0.00982 0.01039 1.13516 D3 -3.12113 -0.00001 -0.00012 0.00743 0.00730 -3.11383 D4 1.12813 -0.00012 0.00058 0.00094 0.00152 1.12964 D5 -3.04939 0.00015 0.00027 0.00945 0.00972 -3.03967 D6 -1.01210 -0.00007 -0.00043 0.00706 0.00662 -1.00548 D7 -3.10325 0.00007 0.00130 0.00121 0.00251 -3.10073 D8 -0.99757 0.00034 0.00099 0.00972 0.01071 -0.98686 D9 1.03971 0.00012 0.00029 0.00733 0.00762 1.04733 D10 0.96871 0.00031 -0.00009 -0.00813 -0.00820 0.96051 D11 3.12881 0.00053 -0.00026 -0.01242 -0.01267 3.11615 D12 -1.15818 -0.00042 -0.00038 -0.02811 -0.02851 -1.18668 D13 -1.14469 0.00014 -0.00061 -0.00875 -0.00934 -1.15404 D14 1.01541 0.00036 -0.00079 -0.01304 -0.01382 1.00160 D15 3.01161 -0.00059 -0.00091 -0.02873 -0.02965 2.98195 D16 3.10879 0.00028 0.00108 -0.00642 -0.00534 3.10345 D17 -1.01429 0.00050 0.00090 -0.01070 -0.00981 -1.02411 D18 0.98190 -0.00045 0.00078 -0.02639 -0.02565 0.95625 D19 0.98248 0.00008 -0.00120 0.00151 0.00030 0.98278 D20 -1.12756 0.00004 -0.00112 -0.00399 -0.00512 -1.13268 D21 3.10943 -0.00012 -0.00089 -0.00634 -0.00723 3.10220 D22 -1.12756 0.00004 -0.00112 -0.00399 -0.00512 -1.13268 D23 3.04558 -0.00000 -0.00104 -0.00949 -0.01054 3.03504 D24 0.99939 -0.00016 -0.00081 -0.01184 -0.01265 0.98674 D25 3.10943 -0.00012 -0.00089 -0.00634 -0.00723 3.10220 D26 0.99939 -0.00016 -0.00081 -0.01184 -0.01265 0.98674 D27 -1.04680 -0.00031 -0.00058 -0.01418 -0.01476 -1.06156 D28 -0.98090 -0.00006 0.00089 0.00131 0.00219 -0.97871 D29 1.12813 -0.00012 0.00058 0.00094 0.00152 1.12964 D30 -3.10325 0.00007 0.00130 0.00121 0.00251 -3.10073 D31 1.12477 0.00021 0.00058 0.00982 0.01039 1.13516 D32 -3.04939 0.00015 0.00027 0.00945 0.00972 -3.03967 D33 -0.99757 0.00034 0.00099 0.00972 0.01071 -0.98686 D34 -3.12113 -0.00001 -0.00012 0.00743 0.00730 -3.11383 D35 -1.01210 -0.00007 -0.00043 0.00706 0.00662 -1.00548 D36 1.03971 0.00012 0.00029 0.00733 0.00762 1.04733 D37 0.96871 0.00031 -0.00009 -0.00813 -0.00820 0.96051 D38 -1.15818 -0.00042 -0.00038 -0.02811 -0.02851 -1.18668 D39 3.12881 0.00053 -0.00026 -0.01242 -0.01267 3.11615 D40 -1.14469 0.00014 -0.00061 -0.00875 -0.00934 -1.15404 D41 3.01161 -0.00059 -0.00091 -0.02873 -0.02965 2.98195 D42 1.01541 0.00036 -0.00079 -0.01304 -0.01382 1.00160 D43 3.10879 0.00028 0.00108 -0.00642 -0.00534 3.10345 D44 0.98190 -0.00045 0.00078 -0.02639 -0.02565 0.95625 D45 -1.01429 0.00050 0.00090 -0.01070 -0.00981 -1.02411 D46 -0.95925 -0.00045 -0.00043 0.01280 0.01234 -0.94691 D47 -3.08981 0.00014 -0.00066 0.02457 0.02389 -3.06592 D48 1.17709 0.00010 0.00074 0.03084 0.03159 1.20868 D49 1.17709 0.00010 0.00074 0.03084 0.03159 1.20868 D50 -0.95347 0.00069 0.00050 0.04262 0.04314 -0.91033 D51 -2.96975 0.00065 0.00191 0.04889 0.05083 -2.91892 D52 -3.08981 0.00014 -0.00066 0.02457 0.02389 -3.06592 D53 1.06281 0.00073 -0.00090 0.03635 0.03544 1.09825 D54 -0.95347 0.00069 0.00050 0.04262 0.04314 -0.91033 Item Value Threshold Converged? Maximum Force 0.001873 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.065584 0.001800 NO RMS Displacement 0.012975 0.001200 NO Predicted change in Energy=-1.585195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004137 0.003395 0.013164 2 6 0 -0.001638 -0.011688 1.546755 3 6 0 1.429375 -0.003732 2.084964 4 6 0 2.205811 1.202607 1.542721 5 6 0 2.199139 1.233135 0.012429 6 6 0 0.778598 1.197643 -0.538078 7 35 0 0.753760 1.097024 -2.526894 8 1 0 0.268143 2.133045 -0.316408 9 1 0 2.779083 0.407399 -0.395621 10 35 0 3.188102 2.855329 -0.584706 11 1 0 1.758000 2.126698 1.919245 12 1 0 3.239115 1.190094 1.890980 13 1 0 1.936148 -0.930896 1.795341 14 1 0 1.433375 0.025759 3.176810 15 1 0 -0.542039 0.862405 1.926574 16 1 0 -0.544346 -0.891364 1.899817 17 1 0 0.443801 -0.920495 -0.363702 18 1 0 -1.022567 0.039382 -0.374990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533667 0.000000 3 C 2.519397 1.528898 0.000000 4 C 2.943046 2.519397 1.533667 0.000000 5 C 2.523229 2.957560 2.533333 1.530611 0.000000 6 C 1.530611 2.533333 2.957560 2.523229 1.523895 7 Br 2.867461 4.288880 4.789296 4.322195 2.925031 8 H 2.172133 2.853776 3.417728 2.841942 2.155625 9 H 2.841942 3.417728 2.853776 2.172133 1.088430 10 Br 4.322195 4.789296 4.288880 2.867461 1.991515 11 H 3.353608 2.794239 2.161988 1.093732 2.151512 12 H 3.931047 3.473507 2.176697 1.090485 2.147640 13 H 2.795311 2.159109 1.095598 2.165265 2.816198 14 H 3.474995 2.172036 1.092251 2.156821 3.472385 15 H 2.165265 1.095598 2.159109 2.795311 3.363844 16 H 2.156821 1.092251 2.172036 3.474995 3.949992 17 H 1.093732 2.161988 2.794239 3.353608 2.803713 18 H 1.090485 2.176697 3.473507 3.931047 3.457532 6 7 8 9 10 6 C 0.000000 7 Br 1.991515 0.000000 8 H 1.088430 2.489058 0.000000 9 H 2.155625 3.019907 3.047778 0.000000 10 Br 2.925031 3.576276 3.019907 2.489058 0.000000 11 H 2.803713 4.672995 2.686608 3.058954 2.974199 12 H 3.457532 5.069839 3.819476 2.460241 2.984063 13 H 3.363844 4.918559 4.077924 2.702201 4.644084 14 H 3.949992 5.843092 4.242758 3.836514 5.023399 15 H 2.816198 4.644084 2.702201 4.077924 4.918559 16 H 3.472385 5.023399 3.836514 4.242758 5.843092 17 H 2.151512 2.974199 3.058954 2.686608 4.672995 18 H 2.147640 2.984063 2.460241 3.819476 5.069839 11 12 13 14 15 11 H 0.000000 12 H 1.752634 0.000000 13 H 3.065286 2.491078 0.000000 14 H 2.469979 2.503943 1.753974 0.000000 15 H 2.624628 3.795494 3.061791 2.483008 0.000000 16 H 3.796034 4.318231 2.483008 2.526500 1.753974 17 H 4.027947 4.165568 2.624628 3.796034 3.065286 18 H 4.165568 4.961924 3.795494 4.318231 2.491078 16 17 18 16 H 0.000000 17 H 2.469979 0.000000 18 H 2.503943 1.752634 0.000000 Stoichiometry C6H10Br2 Framework group C2[X(C6H10Br2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663437 -1.313481 1.681144 2 6 0 -0.007882 -0.764408 2.946049 3 6 0 0.007882 0.764408 2.946049 4 6 0 -0.663437 1.313481 1.681144 5 6 0 -0.007882 0.761907 0.412766 6 6 0 0.007882 -0.761907 0.412766 7 35 0 0.979732 -1.495848 -1.162978 8 1 0 -1.004033 -1.146366 0.299196 9 1 0 1.004033 1.146366 0.299196 10 35 0 -0.979732 1.495848 -1.162978 11 1 0 -1.723096 1.042607 1.680936 12 1 0 -0.618035 2.402749 1.656834 13 1 0 1.042259 1.121311 3.001010 14 1 0 -0.504883 1.157970 3.826500 15 1 0 -1.042259 -1.121311 3.001010 16 1 0 0.504883 -1.157970 3.826500 17 1 0 1.723096 -1.042607 1.680936 18 1 0 0.618035 -2.402749 1.656834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8936905 0.8180242 0.4419625 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted cartesian basis functions of B symmetry. There are 164 symmetry adapted basis functions of A symmetry. There are 164 symmetry adapted basis functions of B symmetry. 328 basis functions, 532 primitive gaussians, 348 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 928.0759877295 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 328 RedAO= T EigKep= 1.37D-05 NBF= 164 164 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 164 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273840/Gau-624730.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999981 -0.000000 -0.000000 -0.006109 Ang= -0.70 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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. 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) = -5383.03217224 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0013 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 0.000135202 -0.000089785 0.000037598 2 6 0.000399932 0.000131394 -0.000125999 3 6 -0.000222998 0.000147843 -0.000348569 4 6 -0.000155295 0.000058075 0.000016293 5 6 -0.001921869 -0.001265216 -0.000151605 6 6 0.001264484 0.000227737 0.001914824 7 35 0.000207031 0.000241684 -0.000830820 8 1 -0.000107229 0.000223828 -0.000386165 9 1 0.000347156 0.000154822 -0.000257359 10 35 0.000320237 0.000590445 -0.000583402 11 1 -0.000190938 0.000233375 0.000075129 12 1 0.000465052 -0.000078168 0.000074316 13 1 0.000030251 -0.000236999 -0.000053712 14 1 -0.000016483 0.000094027 0.000549916 15 1 -0.000067634 0.000178001 0.000153980 16 1 -0.000234915 -0.000490781 0.000124376 17 1 0.000186420 -0.000240505 -0.000063011 18 1 -0.000438405 0.000120223 -0.000145789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921869 RMS 0.000517701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001430007 RMS 0.000246983 Search for a local minimum. Step number 3 out of a maximum of 108 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= -1.63D-04 DEPred=-1.59D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 8.4853D-01 4.2538D-01 Trust test= 1.03D+00 RLast= 1.42D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00467 0.00498 0.00556 0.01837 0.01946 Eigenvalues --- 0.03706 0.03969 0.04082 0.04241 0.04644 Eigenvalues --- 0.04660 0.04830 0.05136 0.05440 0.05871 Eigenvalues --- 0.06239 0.07997 0.07998 0.08104 0.08107 Eigenvalues --- 0.08266 0.08491 0.09412 0.10792 0.11991 Eigenvalues --- 0.13323 0.13738 0.15082 0.15516 0.17436 Eigenvalues --- 0.17950 0.22351 0.27199 0.27624 0.27808 Eigenvalues --- 0.28599 0.28821 0.28858 0.31858 0.31869 Eigenvalues --- 0.31872 0.31965 0.31973 0.31979 0.31991 Eigenvalues --- 0.31993 0.31994 0.35353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.16548574D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13618 -0.13618 Iteration 1 RMS(Cart)= 0.00439746 RMS(Int)= 0.00001114 Iteration 2 RMS(Cart)= 0.00001237 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000557 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89821 0.00017 -0.00012 0.00119 0.00107 2.89928 R2 2.89244 0.00029 0.00017 0.00046 0.00063 2.89306 R3 2.06685 0.00030 -0.00031 0.00077 0.00046 2.06732 R4 2.06072 0.00046 -0.00041 0.00127 0.00086 2.06158 R5 2.88920 -0.00008 -0.00010 0.00052 0.00042 2.88962 R6 2.07038 0.00023 -0.00029 0.00055 0.00025 2.07063 R7 2.06406 0.00055 -0.00046 0.00158 0.00112 2.06517 R8 2.89821 0.00017 -0.00012 0.00119 0.00107 2.89928 R9 2.07038 0.00023 -0.00029 0.00055 0.00025 2.07063 R10 2.06406 0.00055 -0.00046 0.00158 0.00112 2.06517 R11 2.89244 0.00029 0.00017 0.00046 0.00063 2.89306 R12 2.06685 0.00030 -0.00031 0.00077 0.00046 2.06732 R13 2.06072 0.00046 -0.00041 0.00127 0.00086 2.06158 R14 2.87974 -0.00143 -0.00026 -0.00661 -0.00687 2.87288 R15 2.05683 0.00016 -0.00041 0.00025 -0.00017 2.05667 R16 3.76342 0.00082 0.00183 0.00615 0.00798 3.77140 R17 3.76342 0.00082 0.00183 0.00615 0.00798 3.77140 R18 2.05683 0.00016 -0.00041 0.00025 -0.00017 2.05667 A1 1.94654 -0.00002 0.00040 -0.00077 -0.00037 1.94617 A2 1.91301 -0.00003 0.00010 0.00006 0.00015 1.91317 A3 1.93668 0.00003 0.00033 0.00034 0.00067 1.93735 A4 1.90239 -0.00001 -0.00033 -0.00024 -0.00057 1.90182 A5 1.90039 -0.00002 -0.00043 -0.00037 -0.00080 1.89959 A6 1.86264 0.00004 -0.00010 0.00105 0.00094 1.86358 A7 1.93209 -0.00011 0.00001 0.00178 0.00178 1.93386 A8 1.91560 0.00006 0.00017 0.00008 0.00025 1.91584 A9 1.90746 0.00003 -0.00072 -0.00063 -0.00134 1.90611 A10 1.91291 -0.00004 0.00080 -0.00111 -0.00031 1.91260 A11 1.93420 0.00006 -0.00017 -0.00021 -0.00038 1.93382 A12 1.86023 0.00000 -0.00008 0.00001 -0.00007 1.86016 A13 1.93209 -0.00011 0.00001 0.00178 0.00178 1.93386 A14 1.91291 -0.00004 0.00080 -0.00111 -0.00031 1.91260 A15 1.93420 0.00006 -0.00017 -0.00021 -0.00038 1.93382 A16 1.91560 0.00006 0.00017 0.00008 0.00025 1.91584 A17 1.90746 0.00003 -0.00072 -0.00063 -0.00134 1.90611 A18 1.86023 0.00000 -0.00008 0.00001 -0.00007 1.86016 A19 1.94654 -0.00002 0.00040 -0.00077 -0.00037 1.94617 A20 1.91301 -0.00003 0.00010 0.00006 0.00015 1.91317 A21 1.93668 0.00003 0.00033 0.00034 0.00067 1.93735 A22 1.90239 -0.00001 -0.00033 -0.00024 -0.00057 1.90182 A23 1.90039 -0.00002 -0.00043 -0.00037 -0.00080 1.89959 A24 1.86264 0.00004 -0.00010 0.00105 0.00094 1.86358 A25 1.94419 0.00009 0.00039 -0.00053 -0.00015 1.94403 A26 1.93624 0.00008 0.00112 0.00285 0.00394 1.94019 A27 1.89005 0.00031 -0.00151 0.00249 0.00098 1.89103 A28 1.92153 0.00010 0.00134 0.00231 0.00362 1.92515 A29 1.95364 -0.00043 0.00014 -0.00330 -0.00315 1.95049 A30 1.81415 -0.00016 -0.00159 -0.00398 -0.00557 1.80858 A31 1.94419 0.00009 0.00039 -0.00053 -0.00015 1.94403 A32 1.89005 0.00031 -0.00151 0.00249 0.00098 1.89103 A33 1.93624 0.00008 0.00112 0.00285 0.00394 1.94019 A34 1.95364 -0.00043 0.00014 -0.00330 -0.00315 1.95049 A35 1.92153 0.00010 0.00134 0.00231 0.00362 1.92515 A36 1.81415 -0.00016 -0.00159 -0.00398 -0.00557 1.80858 D1 -0.97871 0.00006 0.00030 0.00478 0.00508 -0.97363 D2 1.13516 -0.00002 0.00141 0.00460 0.00601 1.14118 D3 -3.11383 0.00004 0.00099 0.00430 0.00530 -3.10853 D4 1.12964 0.00002 0.00021 0.00402 0.00423 1.13387 D5 -3.03967 -0.00006 0.00132 0.00384 0.00516 -3.03451 D6 -1.00548 -0.00001 0.00090 0.00354 0.00444 -1.00104 D7 -3.10073 0.00007 0.00034 0.00554 0.00589 -3.09485 D8 -0.98686 -0.00001 0.00146 0.00536 0.00682 -0.98004 D9 1.04733 0.00005 0.00104 0.00506 0.00610 1.05344 D10 0.96051 0.00013 -0.00112 0.00364 0.00253 0.96304 D11 3.11615 -0.00014 -0.00172 0.00087 -0.00086 3.11529 D12 -1.18668 -0.00012 -0.00388 -0.00099 -0.00488 -1.19156 D13 -1.15404 0.00019 -0.00127 0.00423 0.00296 -1.15108 D14 1.00160 -0.00008 -0.00188 0.00145 -0.00043 1.00116 D15 2.98195 -0.00006 -0.00404 -0.00041 -0.00445 2.97750 D16 3.10345 0.00015 -0.00073 0.00331 0.00258 3.10603 D17 -1.02411 -0.00012 -0.00134 0.00053 -0.00081 -1.02491 D18 0.95625 -0.00010 -0.00349 -0.00133 -0.00483 0.95143 D19 0.98278 -0.00006 0.00004 -0.00779 -0.00775 0.97503 D20 -1.13268 -0.00004 -0.00070 -0.00831 -0.00901 -1.14169 D21 3.10220 -0.00005 -0.00098 -0.00752 -0.00851 3.09369 D22 -1.13268 -0.00004 -0.00070 -0.00831 -0.00901 -1.14169 D23 3.03504 -0.00002 -0.00144 -0.00883 -0.01027 3.02477 D24 0.98674 -0.00003 -0.00172 -0.00804 -0.00976 0.97698 D25 3.10220 -0.00005 -0.00098 -0.00752 -0.00851 3.09369 D26 0.98674 -0.00003 -0.00172 -0.00804 -0.00976 0.97698 D27 -1.06156 -0.00005 -0.00201 -0.00725 -0.00926 -1.07082 D28 -0.97871 0.00006 0.00030 0.00478 0.00508 -0.97363 D29 1.12964 0.00002 0.00021 0.00402 0.00423 1.13387 D30 -3.10073 0.00007 0.00034 0.00554 0.00589 -3.09485 D31 1.13516 -0.00002 0.00141 0.00460 0.00601 1.14118 D32 -3.03967 -0.00006 0.00132 0.00384 0.00516 -3.03451 D33 -0.98686 -0.00001 0.00146 0.00536 0.00682 -0.98004 D34 -3.11383 0.00004 0.00099 0.00430 0.00530 -3.10853 D35 -1.00548 -0.00001 0.00090 0.00354 0.00444 -1.00104 D36 1.04733 0.00005 0.00104 0.00506 0.00610 1.05344 D37 0.96051 0.00013 -0.00112 0.00364 0.00253 0.96304 D38 -1.18668 -0.00012 -0.00388 -0.00099 -0.00488 -1.19156 D39 3.11615 -0.00014 -0.00172 0.00087 -0.00086 3.11529 D40 -1.15404 0.00019 -0.00127 0.00423 0.00296 -1.15108 D41 2.98195 -0.00006 -0.00404 -0.00041 -0.00445 2.97750 D42 1.00160 -0.00008 -0.00188 0.00145 -0.00043 1.00116 D43 3.10345 0.00015 -0.00073 0.00331 0.00258 3.10603 D44 0.95625 -0.00010 -0.00349 -0.00133 -0.00483 0.95143 D45 -1.02411 -0.00012 -0.00134 0.00053 -0.00081 -1.02491 D46 -0.94691 -0.00013 0.00168 -0.00822 -0.00655 -0.95345 D47 -3.06592 -0.00029 0.00325 -0.00873 -0.00548 -3.07140 D48 1.20868 0.00011 0.00430 -0.00330 0.00101 1.20969 D49 1.20868 0.00011 0.00430 -0.00330 0.00101 1.20969 D50 -0.91033 -0.00005 0.00587 -0.00381 0.00207 -0.90826 D51 -2.91892 0.00034 0.00692 0.00162 0.00856 -2.91036 D52 -3.06592 -0.00029 0.00325 -0.00873 -0.00548 -3.07140 D53 1.09825 -0.00045 0.00483 -0.00924 -0.00442 1.09384 D54 -0.91033 -0.00005 0.00587 -0.00381 0.00207 -0.90826 Item Value Threshold Converged? Maximum Force 0.001430 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.017629 0.001800 NO RMS Displacement 0.004399 0.001200 NO Predicted change in Energy=-2.590644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004625 0.003722 0.013228 2 6 0 -0.001951 -0.015198 1.547341 3 6 0 1.428299 -0.002415 2.088105 4 6 0 2.206272 1.202238 1.542729 5 6 0 2.197410 1.229822 0.012060 6 6 0 0.779209 1.199192 -0.534713 7 35 0 0.756844 1.104729 -2.528087 8 1 0 0.270119 2.136103 -0.316739 9 1 0 2.778546 0.406612 -0.399151 10 35 0 3.188470 2.853073 -0.592773 11 1 0 1.759900 2.127982 1.917613 12 1 0 3.240771 1.188808 1.888826 13 1 0 1.936428 -0.930908 1.804670 14 1 0 1.429907 0.033033 3.180372 15 1 0 -0.546954 0.855102 1.929675 16 1 0 -0.541167 -0.899094 1.897029 17 1 0 0.443456 -0.919327 -0.366238 18 1 0 -1.023211 0.042265 -0.375550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534233 0.000000 3 C 2.521592 1.529119 0.000000 4 C 2.943447 2.521592 1.534233 0.000000 5 C 2.520373 2.957085 2.533753 1.530942 0.000000 6 C 1.530942 2.533753 2.957085 2.520373 1.520261 7 Br 2.872339 4.294080 4.794357 4.322256 2.922881 8 H 2.175181 2.859530 3.420222 2.842255 2.154972 9 H 2.842255 3.420222 2.859530 2.175181 1.088342 10 Br 4.322256 4.794357 4.294080 2.872339 1.995737 11 H 3.354506 2.799007 2.162781 1.093978 2.151566 12 H 3.931271 3.475844 2.178022 1.090940 2.147680 13 H 2.801872 2.159180 1.095732 2.166043 2.819630 14 H 3.477002 2.172403 1.092843 2.156771 3.472688 15 H 2.166043 1.095732 2.159180 2.801872 3.368857 16 H 2.156771 1.092843 2.172403 3.477002 3.947808 17 H 1.093978 2.162781 2.799007 3.354506 2.799697 18 H 1.090940 2.178022 3.475844 3.931271 3.454407 6 7 8 9 10 6 C 0.000000 7 Br 1.995737 0.000000 8 H 1.088342 2.488111 0.000000 9 H 2.154972 3.017783 3.047973 0.000000 10 Br 2.922881 3.565804 3.017783 2.488111 0.000000 11 H 2.799697 4.670912 2.685487 3.060743 2.978021 12 H 3.454407 5.068144 3.819248 2.461771 2.988452 13 H 3.368857 4.930317 4.084547 2.712001 4.651221 14 H 3.947808 5.847055 4.242381 3.843354 5.028100 15 H 2.819630 4.651221 2.712001 4.084547 4.930317 16 H 3.472688 5.028100 3.843354 4.242381 5.847055 17 H 2.151566 2.978021 3.060743 2.685487 4.670912 18 H 2.147680 2.988452 2.461771 3.819248 5.068144 11 12 13 14 15 11 H 0.000000 12 H 1.753812 0.000000 13 H 3.066060 2.490299 0.000000 14 H 2.468252 2.506618 1.754509 0.000000 15 H 2.634756 3.802615 3.061477 2.479519 0.000000 16 H 3.802436 4.320006 2.479519 2.530012 1.754509 17 H 4.029279 4.165875 2.634756 3.802436 3.066060 18 H 4.165875 4.962206 3.802615 4.320006 2.490299 16 17 18 16 H 0.000000 17 H 2.468252 0.000000 18 H 2.506618 1.753812 0.000000 Stoichiometry C6H10Br2 Framework group C2[X(C6H10Br2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663027 -1.313912 1.684138 2 6 0 -0.005132 -0.764542 2.951271 3 6 0 0.005132 0.764542 2.951271 4 6 0 -0.663027 1.313912 1.684138 5 6 0 -0.005132 0.760113 0.417543 6 6 0 0.005132 -0.760113 0.417543 7 35 0 0.974080 -1.493288 -1.165670 8 1 0 -1.006204 -1.144590 0.299794 9 1 0 1.006204 1.144590 0.299794 10 35 0 -0.974080 1.493288 -1.165670 11 1 0 -1.723137 1.043824 1.681347 12 1 0 -0.615633 2.403512 1.658131 13 1 0 1.038158 1.124895 3.011535 14 1 0 -0.513476 1.156107 3.829923 15 1 0 -1.038158 -1.124895 3.011535 16 1 0 0.513476 -1.156107 3.829923 17 1 0 1.723137 -1.043824 1.681347 18 1 0 0.615633 -2.403512 1.658131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8903287 0.8219946 0.4422173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted cartesian basis functions of B symmetry. There are 164 symmetry adapted basis functions of A symmetry. There are 164 symmetry adapted basis functions of B symmetry. 328 basis functions, 532 primitive gaussians, 348 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 928.1062303485 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 328 RedAO= T EigKep= 1.37D-05 NBF= 164 164 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 164 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273840/Gau-624730.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000697 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) 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) = -5383.03219639 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0013 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 0.000076741 0.000211749 -0.000162363 2 6 0.000104218 0.000110895 -0.000084351 3 6 -0.000009602 0.000038428 -0.000169427 4 6 0.000081692 0.000038288 -0.000262581 5 6 -0.000382898 0.000104377 0.000056307 6 6 0.000313791 -0.000213441 0.000129051 7 35 -0.000090778 -0.000066693 -0.000111044 8 1 -0.000116789 0.000063736 0.000064051 9 1 0.000081600 -0.000119272 0.000030334 10 35 0.000109835 0.000096768 0.000059932 11 1 -0.000079757 0.000082226 0.000018021 12 1 0.000098526 -0.000085642 0.000139869 13 1 0.000046373 -0.000102697 -0.000067928 14 1 -0.000058289 -0.000014254 0.000176011 15 1 -0.000033927 0.000122339 0.000034546 16 1 -0.000045200 -0.000149071 0.000101564 17 1 0.000080071 -0.000081731 -0.000018862 18 1 -0.000175605 -0.000036004 0.000066871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382898 RMS 0.000124247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175609 RMS 0.000065167 Search for a local minimum. Step number 4 out of a maximum of 108 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= -2.42D-05 DEPred=-2.59D-05 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 8.4853D-01 1.3484D-01 Trust test= 9.32D-01 RLast= 4.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00466 0.00505 0.00576 0.01850 0.01944 Eigenvalues --- 0.03704 0.04074 0.04104 0.04172 0.04636 Eigenvalues --- 0.04650 0.04830 0.05176 0.05437 0.05883 Eigenvalues --- 0.06250 0.08013 0.08054 0.08102 0.08112 Eigenvalues --- 0.08325 0.08501 0.09434 0.10835 0.11999 Eigenvalues --- 0.12359 0.14246 0.15082 0.15509 0.17435 Eigenvalues --- 0.18399 0.22339 0.27596 0.27624 0.27994 Eigenvalues --- 0.28644 0.28821 0.29143 0.31858 0.31872 Eigenvalues --- 0.31873 0.31964 0.31973 0.31981 0.31993 Eigenvalues --- 0.31994 0.32021 0.32473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.02542255D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81267 0.22860 -0.04127 Iteration 1 RMS(Cart)= 0.00116759 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000124 ClnCor: largest displacement from symmetrization is 5.73D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89928 -0.00000 -0.00024 0.00019 -0.00005 2.89923 R2 2.89306 -0.00011 -0.00007 -0.00018 -0.00025 2.89281 R3 2.06732 0.00011 -0.00018 0.00050 0.00032 2.06764 R4 2.06158 0.00014 -0.00029 0.00071 0.00042 2.06200 R5 2.88962 -0.00007 -0.00011 -0.00029 -0.00040 2.88922 R6 2.07063 0.00013 -0.00014 0.00049 0.00036 2.07099 R7 2.06517 0.00018 -0.00035 0.00089 0.00054 2.06572 R8 2.89928 -0.00000 -0.00024 0.00019 -0.00005 2.89923 R9 2.07063 0.00013 -0.00014 0.00049 0.00036 2.07099 R10 2.06517 0.00018 -0.00035 0.00089 0.00054 2.06572 R11 2.89306 -0.00011 -0.00007 -0.00018 -0.00025 2.89281 R12 2.06732 0.00011 -0.00018 0.00050 0.00032 2.06764 R13 2.06158 0.00014 -0.00029 0.00071 0.00042 2.06200 R14 2.87288 -0.00004 0.00121 -0.00143 -0.00022 2.87266 R15 2.05667 0.00012 -0.00009 0.00042 0.00033 2.05700 R16 3.77140 0.00012 -0.00094 0.00182 0.00088 3.77227 R17 3.77140 0.00012 -0.00094 0.00182 0.00088 3.77227 R18 2.05667 0.00012 -0.00009 0.00042 0.00033 2.05700 A1 1.94617 -0.00003 0.00019 -0.00044 -0.00025 1.94592 A2 1.91317 0.00001 0.00000 -0.00011 -0.00011 1.91306 A3 1.93735 -0.00008 -0.00002 -0.00068 -0.00070 1.93665 A4 1.90182 -0.00001 0.00001 -0.00010 -0.00009 1.90172 A5 1.89959 0.00010 0.00002 0.00081 0.00082 1.90041 A6 1.86358 0.00001 -0.00021 0.00057 0.00037 1.86395 A7 1.93386 0.00001 -0.00033 -0.00001 -0.00034 1.93353 A8 1.91584 0.00001 0.00000 0.00017 0.00017 1.91601 A9 1.90611 0.00002 0.00003 0.00031 0.00035 1.90646 A10 1.91260 -0.00000 0.00030 -0.00035 -0.00005 1.91255 A11 1.93382 -0.00005 0.00002 -0.00039 -0.00038 1.93345 A12 1.86016 0.00001 -0.00001 0.00029 0.00028 1.86044 A13 1.93386 0.00001 -0.00033 -0.00001 -0.00034 1.93353 A14 1.91260 -0.00000 0.00030 -0.00035 -0.00005 1.91255 A15 1.93382 -0.00005 0.00002 -0.00039 -0.00038 1.93345 A16 1.91584 0.00001 0.00000 0.00017 0.00017 1.91601 A17 1.90611 0.00002 0.00003 0.00031 0.00035 1.90646 A18 1.86016 0.00001 -0.00001 0.00029 0.00028 1.86044 A19 1.94617 -0.00003 0.00019 -0.00044 -0.00025 1.94592 A20 1.91317 0.00001 0.00000 -0.00011 -0.00011 1.91306 A21 1.93735 -0.00008 -0.00002 -0.00068 -0.00070 1.93665 A22 1.90182 -0.00001 0.00001 -0.00010 -0.00009 1.90172 A23 1.89959 0.00010 0.00002 0.00081 0.00082 1.90041 A24 1.86358 0.00001 -0.00021 0.00057 0.00037 1.86395 A25 1.94403 0.00003 0.00015 0.00040 0.00054 1.94457 A26 1.94019 -0.00005 -0.00040 -0.00038 -0.00079 1.93940 A27 1.89103 -0.00013 -0.00064 0.00002 -0.00062 1.89041 A28 1.92515 -0.00000 -0.00027 0.00038 0.00010 1.92525 A29 1.95049 0.00013 0.00063 0.00003 0.00066 1.95115 A30 1.80858 0.00002 0.00056 -0.00051 0.00005 1.80863 A31 1.94403 0.00003 0.00015 0.00040 0.00054 1.94457 A32 1.89103 -0.00013 -0.00064 0.00002 -0.00062 1.89041 A33 1.94019 -0.00005 -0.00040 -0.00038 -0.00079 1.93940 A34 1.95049 0.00013 0.00063 0.00003 0.00066 1.95115 A35 1.92515 -0.00000 -0.00027 0.00038 0.00010 1.92525 A36 1.80858 0.00002 0.00056 -0.00051 0.00005 1.80863 D1 -0.97363 0.00000 -0.00086 0.00000 -0.00086 -0.97449 D2 1.14118 0.00001 -0.00070 -0.00033 -0.00103 1.14015 D3 -3.10853 0.00004 -0.00069 0.00029 -0.00040 -3.10893 D4 1.13387 -0.00002 -0.00073 -0.00048 -0.00121 1.13266 D5 -3.03451 -0.00002 -0.00057 -0.00082 -0.00138 -3.03589 D6 -1.00104 0.00002 -0.00056 -0.00019 -0.00075 -1.00179 D7 -3.09485 -0.00005 -0.00100 -0.00025 -0.00125 -3.09610 D8 -0.98004 -0.00004 -0.00084 -0.00059 -0.00142 -0.98146 D9 1.05344 -0.00000 -0.00083 0.00004 -0.00079 1.05265 D10 0.96304 -0.00003 -0.00081 -0.00015 -0.00096 0.96209 D11 3.11529 0.00006 -0.00036 0.00016 -0.00020 3.11509 D12 -1.19156 -0.00002 -0.00026 -0.00064 -0.00091 -1.19247 D13 -1.15108 -0.00002 -0.00094 0.00034 -0.00060 -1.15168 D14 1.00116 0.00008 -0.00049 0.00064 0.00015 1.00132 D15 2.97750 -0.00000 -0.00039 -0.00016 -0.00055 2.97695 D16 3.10603 -0.00008 -0.00070 -0.00073 -0.00144 3.10459 D17 -1.02491 0.00001 -0.00025 -0.00043 -0.00068 -1.02560 D18 0.95143 -0.00007 -0.00015 -0.00123 -0.00139 0.95004 D19 0.97503 0.00002 0.00146 0.00045 0.00192 0.97694 D20 -1.14169 0.00001 0.00148 0.00048 0.00196 -1.13974 D21 3.09369 0.00002 0.00130 0.00058 0.00187 3.09556 D22 -1.14169 0.00001 0.00148 0.00048 0.00196 -1.13974 D23 3.02477 -0.00000 0.00149 0.00051 0.00200 3.02677 D24 0.97698 0.00001 0.00131 0.00060 0.00191 0.97889 D25 3.09369 0.00002 0.00130 0.00058 0.00187 3.09556 D26 0.97698 0.00001 0.00131 0.00060 0.00191 0.97889 D27 -1.07082 0.00002 0.00113 0.00070 0.00182 -1.06900 D28 -0.97363 0.00000 -0.00086 0.00000 -0.00086 -0.97449 D29 1.13387 -0.00002 -0.00073 -0.00048 -0.00121 1.13266 D30 -3.09485 -0.00005 -0.00100 -0.00025 -0.00125 -3.09610 D31 1.14118 0.00001 -0.00070 -0.00033 -0.00103 1.14015 D32 -3.03451 -0.00002 -0.00057 -0.00082 -0.00138 -3.03589 D33 -0.98004 -0.00004 -0.00084 -0.00059 -0.00142 -0.98146 D34 -3.10853 0.00004 -0.00069 0.00029 -0.00040 -3.10893 D35 -1.00104 0.00002 -0.00056 -0.00019 -0.00075 -1.00179 D36 1.05344 -0.00000 -0.00083 0.00004 -0.00079 1.05265 D37 0.96304 -0.00003 -0.00081 -0.00015 -0.00096 0.96209 D38 -1.19156 -0.00002 -0.00026 -0.00064 -0.00091 -1.19247 D39 3.11529 0.00006 -0.00036 0.00016 -0.00020 3.11509 D40 -1.15108 -0.00002 -0.00094 0.00034 -0.00060 -1.15168 D41 2.97750 -0.00000 -0.00039 -0.00016 -0.00055 2.97695 D42 1.00116 0.00008 -0.00049 0.00064 0.00015 1.00132 D43 3.10603 -0.00008 -0.00070 -0.00073 -0.00144 3.10459 D44 0.95143 -0.00007 -0.00015 -0.00123 -0.00139 0.95004 D45 -1.02491 0.00001 -0.00025 -0.00043 -0.00068 -1.02560 D46 -0.95345 0.00000 0.00174 -0.00011 0.00162 -0.95183 D47 -3.07140 0.00006 0.00201 -0.00043 0.00158 -3.06982 D48 1.20969 -0.00004 0.00112 -0.00005 0.00107 1.21075 D49 1.20969 -0.00004 0.00112 -0.00005 0.00107 1.21075 D50 -0.90826 0.00001 0.00139 -0.00037 0.00102 -0.90724 D51 -2.91036 -0.00009 0.00049 0.00001 0.00051 -2.90985 D52 -3.07140 0.00006 0.00201 -0.00043 0.00158 -3.06982 D53 1.09384 0.00011 0.00229 -0.00076 0.00153 1.09537 D54 -0.90826 0.00001 0.00139 -0.00037 0.00102 -0.90724 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.004789 0.001800 NO RMS Displacement 0.001168 0.001200 YES Predicted change in Energy=-1.510429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004713 0.003750 0.013229 2 6 0 -0.001840 -0.014281 1.547325 3 6 0 1.428487 -0.002860 2.087317 4 6 0 2.206352 1.202196 1.542750 5 6 0 2.197269 1.230483 0.012229 6 6 0 0.779435 1.198665 -0.535107 7 35 0 0.756687 1.102195 -2.528845 8 1 0 0.269478 2.135472 -0.317850 9 1 0 2.779438 0.407640 -0.398714 10 35 0 3.188230 2.854980 -0.590949 11 1 0 1.759544 2.127745 1.918086 12 1 0 3.240823 1.188175 1.889605 13 1 0 1.936069 -0.931419 1.802399 14 1 0 1.430245 0.031327 3.179911 15 1 0 -0.545672 0.857068 1.929474 16 1 0 -0.541714 -0.897718 1.898051 17 1 0 0.443437 -0.919680 -0.365708 18 1 0 -1.023831 0.042000 -0.374804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534206 0.000000 3 C 2.521101 1.528907 0.000000 4 C 2.943555 2.521101 1.534206 0.000000 5 C 2.520634 2.956694 2.533407 1.530810 0.000000 6 C 1.530810 2.533407 2.956694 2.520634 1.520145 7 Br 2.872012 4.293839 4.793894 4.323126 2.923831 8 H 2.174633 2.859009 3.420613 2.843294 2.155072 9 H 2.843294 3.420613 2.859009 2.174633 1.088515 10 Br 4.323126 4.793894 4.293839 2.872012 1.996201 11 H 3.354466 2.797895 2.162803 1.094146 2.151505 12 H 3.931558 3.475330 2.177662 1.091162 2.148334 13 H 2.800412 2.159096 1.095920 2.166283 2.818999 14 H 3.476743 2.172161 1.093130 2.157213 3.472824 15 H 2.166283 1.095920 2.159096 2.800412 3.367342 16 H 2.157213 1.093130 2.172161 3.476743 3.948112 17 H 1.094146 2.162803 2.797895 3.354466 2.800350 18 H 1.091162 2.177662 3.475330 3.931558 3.455108 6 7 8 9 10 6 C 0.000000 7 Br 1.996201 0.000000 8 H 1.088515 2.488682 0.000000 9 H 2.155072 3.018507 3.048252 0.000000 10 Br 2.923831 3.569327 3.018507 2.488682 0.000000 11 H 2.800350 4.672545 2.686962 3.060475 2.977460 12 H 3.455108 5.069618 3.820880 2.461405 2.989006 13 H 3.367342 4.928103 4.083969 2.710950 4.651111 14 H 3.948112 5.847250 4.243717 3.842979 5.028211 15 H 2.818999 4.651111 2.710950 4.083969 4.928103 16 H 3.472824 5.028211 3.842979 4.243717 5.847250 17 H 2.151505 2.977460 3.060475 2.686962 4.672545 18 H 2.148334 2.989006 2.461405 3.820880 5.069618 11 12 13 14 15 11 H 0.000000 12 H 1.754363 0.000000 13 H 3.066436 2.490515 0.000000 14 H 2.468928 2.506267 1.755072 0.000000 15 H 2.632256 3.801153 3.061679 2.479857 0.000000 16 H 3.801265 4.319560 2.479857 2.528816 1.755072 17 H 4.029225 4.165916 2.632256 3.801265 3.066436 18 H 4.165916 4.962715 3.801153 4.319560 2.490515 16 17 18 16 H 0.000000 17 H 2.468928 0.000000 18 H 2.506267 1.754363 0.000000 Stoichiometry C6H10Br2 Framework group C2[X(C6H10Br2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663068 -1.313952 1.683824 2 6 0 -0.005859 -0.764431 2.950453 3 6 0 0.005859 0.764431 2.950453 4 6 0 -0.663068 1.313952 1.683824 5 6 0 -0.005859 0.760050 0.417077 6 6 0 0.005859 -0.760050 0.417077 7 35 0 0.976702 -1.493679 -1.165348 8 1 0 -1.005201 -1.145658 0.299055 9 1 0 1.005201 1.145658 0.299055 10 35 0 -0.976702 1.493679 -1.165348 11 1 0 -1.723272 1.043549 1.681630 12 1 0 -0.615568 2.403791 1.658733 13 1 0 1.039483 1.123807 3.009700 14 1 0 -0.511787 1.156202 3.829936 15 1 0 -1.039483 -1.123807 3.009700 16 1 0 0.511787 -1.156202 3.829936 17 1 0 1.723272 -1.043549 1.681630 18 1 0 0.615568 -2.403791 1.658733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8906992 0.8206725 0.4419616 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted cartesian basis functions of B symmetry. There are 164 symmetry adapted basis functions of A symmetry. There are 164 symmetry adapted basis functions of B symmetry. 328 basis functions, 532 primitive gaussians, 348 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 927.8804478555 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 328 RedAO= T EigKep= 1.37D-05 NBF= 164 164 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 164 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273840/Gau-624730.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000412 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) 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) = -5383.03219790 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0013 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 -0.000007408 0.000030139 -0.000100711 2 6 -0.000011423 -0.000027691 0.000003222 3 6 -0.000000513 0.000008854 0.000028792 4 6 0.000065487 0.000061522 -0.000055068 5 6 -0.000086613 -0.000024221 -0.000014787 6 6 0.000070669 -0.000000941 0.000057550 7 35 0.000001585 0.000001426 0.000022416 8 1 -0.000025063 0.000008263 0.000000383 9 1 0.000022621 -0.000012117 0.000006169 10 35 -0.000012121 -0.000018054 0.000005844 11 1 -0.000008789 -0.000011622 0.000018509 12 1 -0.000015901 -0.000009048 0.000002609 13 1 0.000006231 -0.000001132 -0.000010481 14 1 0.000002992 -0.000013140 -0.000002663 15 1 -0.000000137 0.000010750 -0.000005864 16 1 -0.000004976 0.000010008 0.000007987 17 1 -0.000005582 -0.000011058 0.000020037 18 1 0.000008942 -0.000001935 0.000016056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100711 RMS 0.000029033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061320 RMS 0.000012100 Search for a local minimum. Step number 5 out of a maximum of 108 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 5 DE= -1.51D-06 DEPred=-1.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.61D-03 DXNew= 8.4853D-01 2.8822D-02 Trust test= 1.00D+00 RLast= 9.61D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00466 0.00509 0.00569 0.01851 0.01944 Eigenvalues --- 0.03706 0.04037 0.04074 0.04214 0.04650 Eigenvalues --- 0.04666 0.04831 0.05178 0.05439 0.05879 Eigenvalues --- 0.06254 0.07712 0.08010 0.08090 0.08099 Eigenvalues --- 0.08138 0.08499 0.09437 0.10786 0.11997 Eigenvalues --- 0.13277 0.14632 0.15082 0.15513 0.17436 Eigenvalues --- 0.18177 0.22342 0.27075 0.27624 0.28124 Eigenvalues --- 0.28726 0.28821 0.29450 0.31797 0.31858 Eigenvalues --- 0.31872 0.31958 0.31973 0.31993 0.31994 Eigenvalues --- 0.32005 0.32068 0.34008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.43698913D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18948 -0.17629 -0.02488 0.01168 Iteration 1 RMS(Cart)= 0.00020011 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 1.83D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89923 0.00002 0.00001 0.00005 0.00007 2.89930 R2 2.89281 -0.00003 -0.00005 -0.00008 -0.00013 2.89268 R3 2.06764 0.00000 0.00009 -0.00008 0.00001 2.06765 R4 2.06200 -0.00001 0.00013 -0.00016 -0.00003 2.06196 R5 2.88922 0.00003 -0.00006 0.00016 0.00009 2.88931 R6 2.07099 0.00001 0.00010 -0.00006 0.00003 2.07102 R7 2.06572 -0.00000 0.00016 -0.00015 0.00001 2.06573 R8 2.89923 0.00002 0.00001 0.00005 0.00007 2.89930 R9 2.07099 0.00001 0.00010 -0.00006 0.00003 2.07102 R10 2.06572 -0.00000 0.00016 -0.00015 0.00001 2.06573 R11 2.89281 -0.00003 -0.00005 -0.00008 -0.00013 2.89268 R12 2.06764 0.00000 0.00009 -0.00008 0.00001 2.06765 R13 2.06200 -0.00001 0.00013 -0.00016 -0.00003 2.06196 R14 2.87266 -0.00006 -0.00011 -0.00015 -0.00026 2.87240 R15 2.05700 0.00002 0.00010 -0.00002 0.00007 2.05707 R16 3.77227 -0.00002 0.00011 -0.00021 -0.00010 3.77218 R17 3.77227 -0.00002 0.00011 -0.00021 -0.00010 3.77218 R18 2.05700 0.00002 0.00010 -0.00002 0.00007 2.05707 A1 1.94592 -0.00002 -0.00009 -0.00017 -0.00026 1.94566 A2 1.91306 -0.00001 -0.00003 -0.00009 -0.00012 1.91294 A3 1.93665 0.00000 -0.00015 0.00008 -0.00008 1.93658 A4 1.90172 0.00002 0.00000 0.00023 0.00024 1.90196 A5 1.90041 0.00001 0.00018 -0.00003 0.00015 1.90056 A6 1.86395 -0.00000 0.00009 0.00000 0.00009 1.86404 A7 1.93353 -0.00001 -0.00004 0.00002 -0.00002 1.93350 A8 1.91601 0.00000 0.00002 -0.00015 -0.00013 1.91589 A9 1.90646 0.00000 0.00011 0.00003 0.00014 1.90660 A10 1.91255 0.00000 -0.00008 0.00003 -0.00005 1.91250 A11 1.93345 0.00001 -0.00006 0.00013 0.00006 1.93351 A12 1.86044 -0.00000 0.00006 -0.00007 -0.00001 1.86043 A13 1.93353 -0.00001 -0.00004 0.00002 -0.00002 1.93350 A14 1.91255 0.00000 -0.00008 0.00003 -0.00005 1.91250 A15 1.93345 0.00001 -0.00006 0.00013 0.00006 1.93351 A16 1.91601 0.00000 0.00002 -0.00015 -0.00013 1.91589 A17 1.90646 0.00000 0.00011 0.00003 0.00014 1.90660 A18 1.86044 -0.00000 0.00006 -0.00007 -0.00001 1.86043 A19 1.94592 -0.00002 -0.00009 -0.00017 -0.00026 1.94566 A20 1.91306 -0.00001 -0.00003 -0.00009 -0.00012 1.91294 A21 1.93665 0.00000 -0.00015 0.00008 -0.00008 1.93658 A22 1.90172 0.00002 0.00000 0.00023 0.00024 1.90196 A23 1.90041 0.00001 0.00018 -0.00003 0.00015 1.90056 A24 1.86395 -0.00000 0.00009 0.00000 0.00009 1.86404 A25 1.94457 0.00002 0.00007 0.00001 0.00007 1.94465 A26 1.93940 -0.00001 -0.00019 0.00007 -0.00012 1.93928 A27 1.89041 -0.00001 0.00002 -0.00013 -0.00010 1.89031 A28 1.92525 0.00001 -0.00005 0.00026 0.00021 1.92546 A29 1.95115 -0.00001 0.00007 -0.00011 -0.00004 1.95112 A30 1.80863 0.00000 0.00007 -0.00012 -0.00005 1.80858 A31 1.94457 0.00002 0.00007 0.00001 0.00007 1.94465 A32 1.89041 -0.00001 0.00002 -0.00013 -0.00010 1.89031 A33 1.93940 -0.00001 -0.00019 0.00007 -0.00012 1.93928 A34 1.95115 -0.00001 0.00007 -0.00011 -0.00004 1.95112 A35 1.92525 0.00001 -0.00005 0.00026 0.00021 1.92546 A36 1.80863 0.00000 0.00007 -0.00012 -0.00005 1.80858 D1 -0.97449 0.00000 -0.00012 0.00001 -0.00011 -0.97460 D2 1.14015 0.00000 -0.00024 -0.00004 -0.00027 1.13987 D3 -3.10893 0.00000 -0.00009 -0.00018 -0.00027 -3.10921 D4 1.13266 0.00001 -0.00019 0.00012 -0.00007 1.13259 D5 -3.03589 0.00000 -0.00031 0.00008 -0.00023 -3.03612 D6 -1.00179 0.00000 -0.00016 -0.00007 -0.00023 -1.00201 D7 -3.09610 -0.00000 -0.00019 0.00011 -0.00007 -3.09617 D8 -0.98146 -0.00000 -0.00030 0.00007 -0.00023 -0.98170 D9 1.05265 -0.00000 -0.00016 -0.00008 -0.00023 1.05241 D10 0.96209 0.00000 -0.00005 0.00022 0.00016 0.96225 D11 3.11509 -0.00001 0.00010 0.00000 0.00010 3.11518 D12 -1.19247 -0.00001 0.00010 -0.00017 -0.00008 -1.19254 D13 -1.15168 0.00002 0.00003 0.00029 0.00032 -1.15136 D14 1.00132 0.00001 0.00018 0.00007 0.00026 1.00158 D15 2.97695 0.00000 0.00018 -0.00010 0.00008 2.97703 D16 3.10459 0.00000 -0.00018 0.00017 -0.00000 3.10459 D17 -1.02560 -0.00001 -0.00003 -0.00004 -0.00007 -1.02566 D18 0.95004 -0.00002 -0.00003 -0.00022 -0.00024 0.94980 D19 0.97694 0.00000 0.00026 -0.00001 0.00025 0.97719 D20 -1.13974 0.00001 0.00031 0.00014 0.00045 -1.13928 D21 3.09556 0.00001 0.00033 0.00013 0.00045 3.09602 D22 -1.13974 0.00001 0.00031 0.00014 0.00045 -1.13928 D23 3.02677 0.00001 0.00037 0.00029 0.00066 3.02743 D24 0.97889 0.00001 0.00038 0.00028 0.00066 0.97954 D25 3.09556 0.00001 0.00033 0.00013 0.00045 3.09602 D26 0.97889 0.00001 0.00038 0.00028 0.00066 0.97954 D27 -1.06900 0.00001 0.00040 0.00026 0.00066 -1.06834 D28 -0.97449 0.00000 -0.00012 0.00001 -0.00011 -0.97460 D29 1.13266 0.00001 -0.00019 0.00012 -0.00007 1.13259 D30 -3.09610 -0.00000 -0.00019 0.00011 -0.00007 -3.09617 D31 1.14015 0.00000 -0.00024 -0.00004 -0.00027 1.13987 D32 -3.03589 0.00000 -0.00031 0.00008 -0.00023 -3.03612 D33 -0.98146 -0.00000 -0.00030 0.00007 -0.00023 -0.98170 D34 -3.10893 0.00000 -0.00009 -0.00018 -0.00027 -3.10921 D35 -1.00179 0.00000 -0.00016 -0.00007 -0.00023 -1.00201 D36 1.05265 -0.00000 -0.00016 -0.00008 -0.00023 1.05241 D37 0.96209 0.00000 -0.00005 0.00022 0.00016 0.96225 D38 -1.19247 -0.00001 0.00010 -0.00017 -0.00008 -1.19254 D39 3.11509 -0.00001 0.00010 0.00000 0.00010 3.11518 D40 -1.15168 0.00002 0.00003 0.00029 0.00032 -1.15136 D41 2.97695 0.00000 0.00018 -0.00010 0.00008 2.97703 D42 1.00132 0.00001 0.00018 0.00007 0.00026 1.00158 D43 3.10459 0.00000 -0.00018 0.00017 -0.00000 3.10459 D44 0.95004 -0.00002 -0.00003 -0.00022 -0.00024 0.94980 D45 -1.02560 -0.00001 -0.00003 -0.00004 -0.00007 -1.02566 D46 -0.95183 -0.00002 0.00008 -0.00043 -0.00035 -0.95218 D47 -3.06982 -0.00001 -0.00005 -0.00020 -0.00025 -3.07007 D48 1.21075 -0.00001 -0.00015 -0.00014 -0.00030 1.21046 D49 1.21075 -0.00001 -0.00015 -0.00014 -0.00030 1.21046 D50 -0.90724 -0.00000 -0.00028 0.00009 -0.00019 -0.90744 D51 -2.90985 -0.00000 -0.00038 0.00014 -0.00024 -2.91009 D52 -3.06982 -0.00001 -0.00005 -0.00020 -0.00025 -3.07007 D53 1.09537 -0.00000 -0.00018 0.00003 -0.00015 1.09522 D54 -0.90724 -0.00000 -0.00028 0.00009 -0.00019 -0.90744 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000829 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-7.179155D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5342 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5308 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0959 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0931 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5342 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0931 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5308 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0912 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5201 -DE/DX = -0.0001 ! ! R15 R(5,9) 1.0885 -DE/DX = 0.0 ! ! R16 R(5,10) 1.9962 -DE/DX = 0.0 ! ! R17 R(6,7) 1.9962 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.4931 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.6102 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.962 -DE/DX = 0.0 ! ! A4 A(6,1,17) 108.9608 -DE/DX = 0.0 ! ! A5 A(6,1,18) 108.8856 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.7964 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7829 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.7796 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.2321 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.5811 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.7783 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.5951 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.7829 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.5811 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.7783 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.7796 -DE/DX = 0.0 ! ! A17 A(4,3,14) 109.2321 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.5951 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4931 -DE/DX = 0.0 ! ! A20 A(3,4,11) 109.6102 -DE/DX = 0.0 ! ! A21 A(3,4,12) 110.962 -DE/DX = 0.0 ! ! A22 A(5,4,11) 108.9608 -DE/DX = 0.0 ! ! A23 A(5,4,12) 108.8856 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.7964 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.4159 -DE/DX = 0.0 ! ! A26 A(4,5,9) 111.1194 -DE/DX = 0.0 ! ! A27 A(4,5,10) 108.3124 -DE/DX = 0.0 ! ! A28 A(6,5,9) 110.3089 -DE/DX = 0.0 ! ! A29 A(6,5,10) 111.7928 -DE/DX = 0.0 ! ! A30 A(9,5,10) 103.6268 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.4159 -DE/DX = 0.0 ! ! A32 A(1,6,7) 108.3124 -DE/DX = 0.0 ! ! A33 A(1,6,8) 111.1194 -DE/DX = 0.0 ! ! A34 A(5,6,7) 111.7928 -DE/DX = 0.0 ! ! A35 A(5,6,8) 110.3089 -DE/DX = 0.0 ! ! A36 A(7,6,8) 103.6268 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.834 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 65.3256 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -178.1286 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 64.8965 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -173.9438 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -57.3981 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -177.3932 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) -56.2336 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 60.3121 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.1235 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.4812 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -68.3233 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -65.9864 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 57.3713 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 170.5668 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 177.88 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -58.7623 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) 54.4331 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.9746 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -65.3021 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 177.3628 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -65.3021 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) 173.4212 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 56.086 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 177.3628 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) 56.086 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -61.2491 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.834 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 64.8965 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -177.3932 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 65.3256 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) -173.9438 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) -56.2336 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -178.1286 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -57.3981 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 60.3121 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 55.1235 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -68.3233 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 178.4812 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -65.9864 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 170.5668 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 57.3713 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 177.88 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) 54.4331 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -58.7623 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.5359 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -175.8879 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 69.3709 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 69.3709 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -51.9811 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -166.7222 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -175.8879 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 62.76 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -51.9811 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004713 0.003750 0.013229 2 6 0 -0.001840 -0.014281 1.547325 3 6 0 1.428487 -0.002860 2.087317 4 6 0 2.206352 1.202196 1.542750 5 6 0 2.197269 1.230483 0.012229 6 6 0 0.779435 1.198665 -0.535107 7 35 0 0.756687 1.102195 -2.528845 8 1 0 0.269478 2.135472 -0.317850 9 1 0 2.779438 0.407640 -0.398714 10 35 0 3.188230 2.854980 -0.590949 11 1 0 1.759544 2.127745 1.918086 12 1 0 3.240823 1.188175 1.889605 13 1 0 1.936069 -0.931419 1.802399 14 1 0 1.430245 0.031327 3.179911 15 1 0 -0.545672 0.857068 1.929474 16 1 0 -0.541714 -0.897718 1.898051 17 1 0 0.443437 -0.919680 -0.365708 18 1 0 -1.023831 0.042000 -0.374804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534206 0.000000 3 C 2.521101 1.528907 0.000000 4 C 2.943555 2.521101 1.534206 0.000000 5 C 2.520634 2.956694 2.533407 1.530810 0.000000 6 C 1.530810 2.533407 2.956694 2.520634 1.520145 7 Br 2.872012 4.293839 4.793894 4.323126 2.923831 8 H 2.174633 2.859009 3.420613 2.843294 2.155072 9 H 2.843294 3.420613 2.859009 2.174633 1.088515 10 Br 4.323126 4.793894 4.293839 2.872012 1.996201 11 H 3.354466 2.797895 2.162803 1.094146 2.151505 12 H 3.931558 3.475330 2.177662 1.091162 2.148334 13 H 2.800412 2.159096 1.095920 2.166283 2.818999 14 H 3.476743 2.172161 1.093130 2.157213 3.472824 15 H 2.166283 1.095920 2.159096 2.800412 3.367342 16 H 2.157213 1.093130 2.172161 3.476743 3.948112 17 H 1.094146 2.162803 2.797895 3.354466 2.800350 18 H 1.091162 2.177662 3.475330 3.931558 3.455108 6 7 8 9 10 6 C 0.000000 7 Br 1.996201 0.000000 8 H 1.088515 2.488682 0.000000 9 H 2.155072 3.018507 3.048252 0.000000 10 Br 2.923831 3.569327 3.018507 2.488682 0.000000 11 H 2.800350 4.672545 2.686962 3.060475 2.977460 12 H 3.455108 5.069618 3.820880 2.461405 2.989006 13 H 3.367342 4.928103 4.083969 2.710950 4.651111 14 H 3.948112 5.847250 4.243717 3.842979 5.028211 15 H 2.818999 4.651111 2.710950 4.083969 4.928103 16 H 3.472824 5.028211 3.842979 4.243717 5.847250 17 H 2.151505 2.977460 3.060475 2.686962 4.672545 18 H 2.148334 2.989006 2.461405 3.820880 5.069618 11 12 13 14 15 11 H 0.000000 12 H 1.754363 0.000000 13 H 3.066436 2.490515 0.000000 14 H 2.468928 2.506267 1.755072 0.000000 15 H 2.632256 3.801153 3.061679 2.479857 0.000000 16 H 3.801265 4.319560 2.479857 2.528816 1.755072 17 H 4.029225 4.165916 2.632256 3.801265 3.066436 18 H 4.165916 4.962715 3.801153 4.319560 2.490515 16 17 18 16 H 0.000000 17 H 2.468928 0.000000 18 H 2.506267 1.754363 0.000000 Stoichiometry C6H10Br2 Framework group C2[X(C6H10Br2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663068 -1.313952 1.683824 2 6 0 -0.005859 -0.764431 2.950453 3 6 0 0.005859 0.764431 2.950453 4 6 0 -0.663068 1.313952 1.683824 5 6 0 -0.005859 0.760050 0.417077 6 6 0 0.005859 -0.760050 0.417077 7 35 0 0.976702 -1.493679 -1.165348 8 1 0 -1.005201 -1.145658 0.299055 9 1 0 1.005201 1.145658 0.299055 10 35 0 -0.976702 1.493679 -1.165348 11 1 0 -1.723272 1.043549 1.681630 12 1 0 -0.615568 2.403791 1.658733 13 1 0 1.039483 1.123807 3.009700 14 1 0 -0.511787 1.156202 3.829936 15 1 0 -1.039483 -1.123807 3.009700 16 1 0 0.511787 -1.156202 3.829936 17 1 0 1.723272 -1.043549 1.681630 18 1 0 0.615568 -2.403791 1.658733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8906992 0.8206725 0.4419616 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80526-482.80526 -62.45967 -62.45967 -56.27947 Alpha occ. eigenvalues -- -56.27947 -56.27560 -56.27560 -56.27551 -56.27551 Alpha occ. eigenvalues -- -10.24722 -10.24698 -10.19260 -10.19259 -10.18736 Alpha occ. eigenvalues -- -10.18712 -8.67813 -8.67813 -6.50910 -6.50910 Alpha occ. eigenvalues -- -6.49675 -6.49675 -6.49646 -6.49646 -2.61937 Alpha occ. eigenvalues -- -2.61934 -2.61594 -2.61591 -2.61572 -2.61568 Alpha occ. eigenvalues -- -2.60589 -2.60588 -2.60586 -2.60585 -0.88098 Alpha occ. eigenvalues -- -0.80522 -0.80070 -0.74467 -0.72211 -0.63592 Alpha occ. eigenvalues -- -0.61956 -0.58635 -0.49943 -0.47603 -0.47165 Alpha occ. eigenvalues -- -0.45273 -0.42509 -0.40681 -0.40214 -0.37859 Alpha occ. eigenvalues -- -0.37715 -0.34889 -0.33656 -0.33265 -0.29090 Alpha occ. eigenvalues -- -0.28586 -0.28029 -0.26982 Alpha virt. eigenvalues -- -0.04118 -0.01254 0.00034 0.00720 0.01246 Alpha virt. eigenvalues -- 0.01466 0.04198 0.04433 0.04721 0.04856 Alpha virt. eigenvalues -- 0.04907 0.06477 0.06662 0.07143 0.07617 Alpha virt. eigenvalues -- 0.07632 0.08352 0.08811 0.10405 0.10639 Alpha virt. eigenvalues -- 0.11244 0.11748 0.11966 0.12469 0.13834 Alpha virt. eigenvalues -- 0.14814 0.14862 0.15043 0.16473 0.17032 Alpha virt. eigenvalues -- 0.17533 0.17972 0.18281 0.18884 0.19459 Alpha virt. eigenvalues -- 0.20906 0.21012 0.21520 0.22206 0.22849 Alpha virt. eigenvalues -- 0.24100 0.24172 0.25307 0.25582 0.26511 Alpha virt. eigenvalues -- 0.27479 0.28917 0.29178 0.30629 0.30794 Alpha virt. eigenvalues -- 0.34529 0.34739 0.34885 0.35977 0.36081 Alpha virt. eigenvalues -- 0.36446 0.36819 0.38652 0.40356 0.41609 Alpha virt. eigenvalues -- 0.41946 0.43527 0.43701 0.44590 0.46091 Alpha virt. eigenvalues -- 0.47092 0.48453 0.49125 0.50734 0.51368 Alpha virt. eigenvalues -- 0.53214 0.53465 0.54731 0.56022 0.56925 Alpha virt. eigenvalues -- 0.58955 0.59523 0.60214 0.60821 0.62072 Alpha virt. eigenvalues -- 0.62854 0.63468 0.64447 0.65598 0.68807 Alpha virt. eigenvalues -- 0.69459 0.70018 0.70814 0.72164 0.72569 Alpha virt. eigenvalues -- 0.72588 0.74268 0.75985 0.76094 0.78129 Alpha virt. eigenvalues -- 0.82967 0.84130 0.85625 0.88509 0.88704 Alpha virt. eigenvalues -- 0.91269 0.92023 0.93187 0.97576 0.99512 Alpha virt. eigenvalues -- 1.03150 1.03537 1.06549 1.07705 1.07866 Alpha virt. eigenvalues -- 1.09936 1.17602 1.18266 1.21340 1.23437 Alpha virt. eigenvalues -- 1.24344 1.25175 1.25880 1.28486 1.29386 Alpha virt. eigenvalues -- 1.29663 1.32961 1.33222 1.34407 1.38653 Alpha virt. eigenvalues -- 1.39069 1.39593 1.40349 1.43091 1.48030 Alpha virt. eigenvalues -- 1.51409 1.55139 1.71139 1.73631 1.76288 Alpha virt. eigenvalues -- 1.76575 1.78733 1.80747 1.82350 1.84164 Alpha virt. eigenvalues -- 1.85769 1.87286 1.87472 1.89816 1.91618 Alpha virt. eigenvalues -- 1.92609 1.95327 1.96489 1.98149 1.98378 Alpha virt. eigenvalues -- 2.00796 2.04305 2.04636 2.06974 2.10660 Alpha virt. eigenvalues -- 2.11680 2.13977 2.14458 2.14612 2.15611 Alpha virt. eigenvalues -- 2.19955 2.21502 2.22234 2.27613 2.27888 Alpha virt. eigenvalues -- 2.31425 2.31440 2.33629 2.35335 2.36725 Alpha virt. eigenvalues -- 2.37231 2.39879 2.42380 2.47773 2.51867 Alpha virt. eigenvalues -- 2.53696 2.61136 2.63143 2.70227 2.71926 Alpha virt. eigenvalues -- 2.73981 2.77614 2.80291 2.82545 2.82550 Alpha virt. eigenvalues -- 2.84529 2.85255 2.88534 2.96000 2.96825 Alpha virt. eigenvalues -- 2.99434 3.07212 3.10615 3.24707 3.25286 Alpha virt. eigenvalues -- 3.25395 3.30458 3.31922 3.34773 3.41413 Alpha virt. eigenvalues -- 3.42972 3.44623 3.45811 3.46781 3.47240 Alpha virt. eigenvalues -- 3.49262 3.50093 3.56210 3.56488 3.57796 Alpha virt. eigenvalues -- 3.58383 3.60053 3.60761 3.61995 3.64365 Alpha virt. eigenvalues -- 3.64718 3.68338 3.70077 3.70705 3.73273 Alpha virt. eigenvalues -- 3.74728 3.83280 3.85498 3.86914 4.07244 Alpha virt. eigenvalues -- 4.07835 4.21942 4.22116 4.24900 4.27502 Alpha virt. eigenvalues -- 4.36359 4.36428 4.45268 4.45400 4.47209 Alpha virt. eigenvalues -- 4.52828 6.19396 6.23004 6.25827 6.27033 Alpha virt. eigenvalues -- 6.29607 6.34627 6.34787 6.38544 6.40554 Alpha virt. eigenvalues -- 6.42344 6.86305 6.93284 7.59775 7.59901 Alpha virt. eigenvalues -- 7.60444 7.66380 7.74778 7.84827 23.81031 Alpha virt. eigenvalues -- 23.82659 23.93719 23.97060 23.97514 24.05206 Alpha virt. eigenvalues -- 48.06486 48.11686 289.80718 289.80775 289.81616 Alpha virt. eigenvalues -- 289.86854 289.99044 290.085311020.887261020.95402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.405042 0.157311 0.015885 0.099814 -0.075826 0.090912 2 C 0.157311 5.437520 0.051069 0.015885 0.205936 -0.257126 3 C 0.015885 0.051069 5.437520 0.157311 -0.257126 0.205936 4 C 0.099814 0.015885 0.157311 5.405042 0.090912 -0.075826 5 C -0.075826 0.205936 -0.257126 0.090912 5.844445 -0.386879 6 C 0.090912 -0.257126 0.205936 -0.075826 -0.386879 5.844445 7 Br -0.056001 0.014702 -0.007456 -0.000401 -0.074345 0.271173 8 H -0.058140 -0.031748 0.009669 -0.027764 -0.068876 0.507074 9 H -0.027764 0.009669 -0.031748 -0.058140 0.507074 -0.068876 10 Br -0.000401 -0.007456 0.014702 -0.056001 0.271173 -0.074345 11 H -0.003963 -0.004462 -0.070892 0.450210 -0.029923 -0.003588 12 H -0.001771 0.012501 -0.044951 0.437750 -0.038676 -0.000197 13 H -0.013043 -0.055947 0.457476 -0.067361 0.008801 0.008598 14 H 0.013014 -0.039371 0.424362 -0.038006 -0.000465 0.000264 15 H -0.067361 0.457476 -0.055947 -0.013043 0.008598 0.008801 16 H -0.038006 0.424362 -0.039371 0.013014 0.000264 -0.000465 17 H 0.450210 -0.070892 -0.004462 -0.003963 -0.003588 -0.029923 18 H 0.437750 -0.044951 0.012501 -0.001771 -0.000197 -0.038676 7 8 9 10 11 12 1 C -0.056001 -0.058140 -0.027764 -0.000401 -0.003963 -0.001771 2 C 0.014702 -0.031748 0.009669 -0.007456 -0.004462 0.012501 3 C -0.007456 0.009669 -0.031748 0.014702 -0.070892 -0.044951 4 C -0.000401 -0.027764 -0.058140 -0.056001 0.450210 0.437750 5 C -0.074345 -0.068876 0.507074 0.271173 -0.029923 -0.038676 6 C 0.271173 0.507074 -0.068876 -0.074345 -0.003588 -0.000197 7 Br 34.925125 -0.022352 0.003828 -0.011273 0.001201 -0.001145 8 H -0.022352 0.531194 0.006152 0.003828 0.000566 -0.000053 9 H 0.003828 0.006152 0.531194 -0.022352 0.005844 -0.007527 10 Br -0.011273 0.003828 -0.022352 34.925125 0.004428 -0.005574 11 H 0.001201 0.000566 0.005844 0.004428 0.552961 -0.033496 12 H -0.001145 -0.000053 -0.007527 -0.005574 -0.033496 0.559783 13 H 0.000633 -0.000307 0.000308 0.001277 0.006691 -0.005727 14 H 0.000162 -0.000007 -0.000003 -0.001673 -0.006313 -0.004292 15 H 0.001277 0.000308 -0.000307 0.000633 0.000343 -0.000006 16 H -0.001673 -0.000003 -0.000007 0.000162 -0.000051 -0.000324 17 H 0.004428 0.005844 0.000566 0.001201 -0.000238 -0.000018 18 H -0.005574 -0.007527 -0.000053 -0.001145 -0.000018 0.000111 13 14 15 16 17 18 1 C -0.013043 0.013014 -0.067361 -0.038006 0.450210 0.437750 2 C -0.055947 -0.039371 0.457476 0.424362 -0.070892 -0.044951 3 C 0.457476 0.424362 -0.055947 -0.039371 -0.004462 0.012501 4 C -0.067361 -0.038006 -0.013043 0.013014 -0.003963 -0.001771 5 C 0.008801 -0.000465 0.008598 0.000264 -0.003588 -0.000197 6 C 0.008598 0.000264 0.008801 -0.000465 -0.029923 -0.038676 7 Br 0.000633 0.000162 0.001277 -0.001673 0.004428 -0.005574 8 H -0.000307 -0.000007 0.000308 -0.000003 0.005844 -0.007527 9 H 0.000308 -0.000003 -0.000307 -0.000007 0.000566 -0.000053 10 Br 0.001277 -0.001673 0.000633 0.000162 0.001201 -0.001145 11 H 0.006691 -0.006313 0.000343 -0.000051 -0.000238 -0.000018 12 H -0.005727 -0.004292 -0.000006 -0.000324 -0.000018 0.000111 13 H 0.581950 -0.037666 0.007167 -0.006623 0.000343 -0.000006 14 H -0.037666 0.585147 -0.006623 -0.004013 -0.000051 -0.000324 15 H 0.007167 -0.006623 0.581950 -0.037666 0.006691 -0.005727 16 H -0.006623 -0.004013 -0.037666 0.585147 -0.006313 -0.004292 17 H 0.000343 -0.000051 0.006691 -0.006313 0.552961 -0.033496 18 H -0.000006 -0.000324 -0.005727 -0.004292 -0.033496 0.559783 Mulliken charges: 1 1 C -0.327662 2 C -0.274477 3 C -0.274477 4 C -0.327662 5 C -0.001302 6 C -0.001302 7 Br -0.042309 8 H 0.152142 9 H 0.152142 10 Br -0.042309 11 H 0.130700 12 H 0.133613 13 H 0.113437 14 H 0.115858 15 H 0.113437 16 H 0.115858 17 H 0.130700 18 H 0.133613 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063349 2 C -0.045182 3 C -0.045182 4 C -0.063349 5 C 0.150841 6 C 0.150841 7 Br -0.042309 10 Br -0.042309 Electronic spatial extent (au): = 2276.0236 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 3.8597 Tot= 3.8597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.0675 YY= -77.3857 ZZ= -72.6487 XY= 2.4637 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7002 YY= -2.0184 ZZ= 2.7186 XY= 2.4637 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -63.9521 XYY= 0.0000 XXY= -0.0000 XXZ= -21.9702 XZZ= 0.0000 YZZ= 0.0000 YYZ= -17.5801 XYZ= -0.0570 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.3587 YYYY= -875.9408 ZZZZ= -1337.0224 XXXY= 202.9241 XXXZ= -0.0000 YYYX= 202.9638 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -209.2612 XXZZ= -281.7182 YYZZ= -362.2484 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 51.0598 N-N= 9.278804478555D+02 E-N=-1.470637145715D+04 KE= 5.376269998447D+03 Symmetry A KE= 2.690288501539D+03 Symmetry B KE= 2.685981496908D+03 B after Tr= -0.013405 0.028833 -0.003253 Rot= 0.999986 -0.001613 -0.002545 0.004326 Ang= -0.60 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 Br,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 Br,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,1,A13,6,D12,0 H,2,B15,1,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.53420555 B2=1.52890683 B3=1.53420555 B4=1.53081021 B5=1.53081021 B6=1.99620059 B7=1.08851502 B8=1.08851502 B9=1.99620059 B10=1.09414602 B11=1.09116192 B12=1.09592022 B13=1.09312952 B14=1.09592022 B15=1.09312952 B16=1.09414602 B17=1.09116192 A1=110.78286298 A2=110.78286298 A3=111.4930952 A4=111.4930952 A5=108.31239179 A6=111.11940489 A7=110.30885301 A8=111.7927737 A9=109.61023024 A10=110.96204606 A11=109.58111802 A12=110.77834697 A13=109.77955219 A14=109.23211939 A15=109.61023024 A16=110.96204606 D1=55.97463745 D2=-55.83398864 D3=-55.83398864 D4=178.48124472 D5=-68.32331828 D6=69.37094299 D7=-175.88793115 D8=64.89653445 D9=-177.39324662 D10=-65.30209185 D11=177.36276829 D12=65.32563426 D13=-178.12862354 D14=64.89653445 D15=-177.39324662 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H10Br2\ESSELMAN\10-Se p-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H10Br2 S,S-1,2-dibromocyc lohexane\\0,1\C,-0.0047129258,0.0037504788,0.0132285072\C,-0.001839951 8,-0.0142811339,1.5473253983\C,1.4284866917,-0.0028595998,2.0873173791 \C,2.2063520745,1.2021959641,1.5427503965\C,2.1972686784,1.230482769,0 .0122285078\C,0.7794350323,1.1986647221,-0.5351070052\Br,0.7566874178, 1.102194911,-2.5288454285\H,0.2694778873,2.1354720443,-0.3178498026\H, 2.7794378746,0.4076399615,-0.3987139237\Br,3.1882296575,2.8549796124,- 0.5909490135\H,1.7595441785,2.1277451732,1.9180860741\H,3.2408226013,1 .1881745712,1.8896054883\H,1.9360688424,-0.9314192012,1.8023988597\H,1 .4302451898,0.0313273639,3.1799107603\H,-0.545672439,0.8570684598,1.92 94735991\H,-0.5417138109,-0.8977177033,1.8980506204\H,0.4434373682,-0. 9196801679,-0.3657077144\H,-1.023831352,0.0420004411,-0.3748035775\\Ve rsion=ES64L-G16RevC.01\State=1-A\HF=-5383.0321979\RMSD=8.473e-09\RMSF= 2.903e-05\Dipole=-0.4645619,-0.7331681,1.2460355\Quadrupole=-0.5088218 ,0.0262276,0.4825942,-1.131022,-1.6087683,-1.595526\PG=C02 [X(C6H10Br2 )]\\@ The archive entry for this job was punched. IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 23 minutes 26.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 29.9 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 16:09:30 2025. 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-1704971/273840/Gau-624730.chk" ----------------------------------- C6H10Br2 S,S-1,2-dibromocyclohexane ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0047129258,0.0037504788,0.0132285072 C,0,-0.0018399518,-0.0142811339,1.5473253983 C,0,1.4284866917,-0.0028595998,2.0873173791 C,0,2.2063520745,1.2021959641,1.5427503965 C,0,2.1972686784,1.230482769,0.0122285078 C,0,0.7794350323,1.1986647221,-0.5351070052 Br,0,0.7566874178,1.102194911,-2.5288454285 H,0,0.2694778873,2.1354720443,-0.3178498026 H,0,2.7794378746,0.4076399615,-0.3987139237 Br,0,3.1882296575,2.8549796124,-0.5909490135 H,0,1.7595441785,2.1277451732,1.9180860741 H,0,3.2408226013,1.1881745712,1.8896054883 H,0,1.9360688424,-0.9314192012,1.8023988597 H,0,1.4302451898,0.0313273639,3.1799107603 H,0,-0.545672439,0.8570684598,1.9294735991 H,0,-0.5417138109,-0.8977177033,1.8980506204 H,0,0.4434373682,-0.9196801679,-0.3657077144 H,0,-1.023831352,0.0420004411,-0.3748035775 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5342 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5308 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0912 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5289 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0959 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0931 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5342 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0959 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0931 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5308 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.0912 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5201 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.9962 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.9962 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.4931 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 109.6102 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.962 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 108.9608 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 108.8856 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.7964 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.7829 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 109.7796 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 109.2321 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 109.5811 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 110.7783 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.5951 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.7829 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 109.5811 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 110.7783 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 109.7796 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 109.2321 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 106.5951 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.4931 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 109.6102 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 110.962 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 108.9608 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 108.8856 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 106.7964 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.4159 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 111.1194 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 108.3124 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 110.3089 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 111.7928 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 103.6268 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.4159 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 108.3124 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 111.1194 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 111.7928 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 110.3089 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 103.6268 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.834 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 65.3256 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -178.1286 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 64.8965 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,15) -173.9438 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,16) -57.3981 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -177.3932 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,15) -56.2336 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,16) 60.3121 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.1235 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 178.4812 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -68.3233 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) -65.9864 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,7) 57.3713 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,8) 170.5668 calculate D2E/DX2 analytically ! ! D16 D(18,1,6,5) 177.88 calculate D2E/DX2 analytically ! ! D17 D(18,1,6,7) -58.7623 calculate D2E/DX2 analytically ! ! D18 D(18,1,6,8) 54.4331 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.9746 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -65.3021 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 177.3628 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) -65.3021 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,13) 173.4212 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) 56.086 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) 177.3628 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,13) 56.086 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,14) -61.2491 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -55.834 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 64.8965 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -177.3932 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,5) 65.3256 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,11) -173.9438 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,12) -56.2336 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,5) -178.1286 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,11) -57.3981 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,12) 60.3121 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 55.1235 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -68.3233 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) 178.4812 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,6) -65.9864 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,9) 170.5668 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,10) 57.3713 calculate D2E/DX2 analytically ! ! D43 D(12,4,5,6) 177.88 calculate D2E/DX2 analytically ! ! D44 D(12,4,5,9) 54.4331 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,10) -58.7623 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -54.5359 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -175.8879 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 69.3709 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 69.3709 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -51.9811 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -166.7222 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) -175.8879 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 62.76 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -51.9811 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 -0.004713 0.003750 0.013229 2 6 0 -0.001840 -0.014281 1.547325 3 6 0 1.428487 -0.002860 2.087317 4 6 0 2.206352 1.202196 1.542750 5 6 0 2.197269 1.230483 0.012229 6 6 0 0.779435 1.198665 -0.535107 7 35 0 0.756687 1.102195 -2.528845 8 1 0 0.269478 2.135472 -0.317850 9 1 0 2.779438 0.407640 -0.398714 10 35 0 3.188230 2.854980 -0.590949 11 1 0 1.759544 2.127745 1.918086 12 1 0 3.240823 1.188175 1.889605 13 1 0 1.936069 -0.931419 1.802399 14 1 0 1.430245 0.031327 3.179911 15 1 0 -0.545672 0.857068 1.929474 16 1 0 -0.541714 -0.897718 1.898051 17 1 0 0.443437 -0.919680 -0.365708 18 1 0 -1.023831 0.042000 -0.374804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534206 0.000000 3 C 2.521101 1.528907 0.000000 4 C 2.943555 2.521101 1.534206 0.000000 5 C 2.520634 2.956694 2.533407 1.530810 0.000000 6 C 1.530810 2.533407 2.956694 2.520634 1.520145 7 Br 2.872012 4.293839 4.793894 4.323126 2.923831 8 H 2.174633 2.859009 3.420613 2.843294 2.155072 9 H 2.843294 3.420613 2.859009 2.174633 1.088515 10 Br 4.323126 4.793894 4.293839 2.872012 1.996201 11 H 3.354466 2.797895 2.162803 1.094146 2.151505 12 H 3.931558 3.475330 2.177662 1.091162 2.148334 13 H 2.800412 2.159096 1.095920 2.166283 2.818999 14 H 3.476743 2.172161 1.093130 2.157213 3.472824 15 H 2.166283 1.095920 2.159096 2.800412 3.367342 16 H 2.157213 1.093130 2.172161 3.476743 3.948112 17 H 1.094146 2.162803 2.797895 3.354466 2.800350 18 H 1.091162 2.177662 3.475330 3.931558 3.455108 6 7 8 9 10 6 C 0.000000 7 Br 1.996201 0.000000 8 H 1.088515 2.488682 0.000000 9 H 2.155072 3.018507 3.048252 0.000000 10 Br 2.923831 3.569327 3.018507 2.488682 0.000000 11 H 2.800350 4.672545 2.686962 3.060475 2.977460 12 H 3.455108 5.069618 3.820880 2.461405 2.989006 13 H 3.367342 4.928103 4.083969 2.710950 4.651111 14 H 3.948112 5.847250 4.243717 3.842979 5.028211 15 H 2.818999 4.651111 2.710950 4.083969 4.928103 16 H 3.472824 5.028211 3.842979 4.243717 5.847250 17 H 2.151505 2.977460 3.060475 2.686962 4.672545 18 H 2.148334 2.989006 2.461405 3.820880 5.069618 11 12 13 14 15 11 H 0.000000 12 H 1.754363 0.000000 13 H 3.066436 2.490515 0.000000 14 H 2.468928 2.506267 1.755072 0.000000 15 H 2.632256 3.801153 3.061679 2.479857 0.000000 16 H 3.801265 4.319560 2.479857 2.528816 1.755072 17 H 4.029225 4.165916 2.632256 3.801265 3.066436 18 H 4.165916 4.962715 3.801153 4.319560 2.490515 16 17 18 16 H 0.000000 17 H 2.468928 0.000000 18 H 2.506267 1.754363 0.000000 Stoichiometry C6H10Br2 Framework group C2[X(C6H10Br2)] Deg. of freedom 25 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663068 -1.313952 1.683824 2 6 0 -0.005859 -0.764431 2.950453 3 6 0 0.005859 0.764431 2.950453 4 6 0 -0.663068 1.313952 1.683824 5 6 0 -0.005859 0.760050 0.417077 6 6 0 0.005859 -0.760050 0.417077 7 35 0 0.976702 -1.493679 -1.165348 8 1 0 -1.005201 -1.145658 0.299055 9 1 0 1.005201 1.145658 0.299055 10 35 0 -0.976702 1.493679 -1.165348 11 1 0 -1.723272 1.043549 1.681630 12 1 0 -0.615568 2.403791 1.658733 13 1 0 1.039483 1.123807 3.009700 14 1 0 -0.511787 1.156202 3.829936 15 1 0 -1.039483 -1.123807 3.009700 16 1 0 0.511787 -1.156202 3.829936 17 1 0 1.723272 -1.043549 1.681630 18 1 0 0.615568 -2.403791 1.658733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8906992 0.8206725 0.4419616 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted cartesian basis functions of B symmetry. There are 164 symmetry adapted basis functions of A symmetry. There are 164 symmetry adapted basis functions of B symmetry. 328 basis functions, 532 primitive gaussians, 348 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 927.8804478555 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 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= 328 RedAO= T EigKep= 1.37D-05 NBF= 164 164 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 164 164 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273840/Gau-624730.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 (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) 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) = -5383.03219790 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 328 NBasis= 328 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 328 NOA= 58 NOB= 58 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.59398282D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=2183619912. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 5.22D-14 3.33D-09 XBig12= 1.10D+02 4.68D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 5.22D-14 3.33D-09 XBig12= 2.40D+01 7.99D-01. 30 vectors produced by pass 2 Test12= 5.22D-14 3.33D-09 XBig12= 1.70D+00 1.27D-01. 30 vectors produced by pass 3 Test12= 5.22D-14 3.33D-09 XBig12= 4.32D-02 2.02D-02. 30 vectors produced by pass 4 Test12= 5.22D-14 3.33D-09 XBig12= 5.00D-04 2.30D-03. 30 vectors produced by pass 5 Test12= 5.22D-14 3.33D-09 XBig12= 1.60D-06 1.39D-04. 19 vectors produced by pass 6 Test12= 5.22D-14 3.33D-09 XBig12= 3.60D-09 6.35D-06. 3 vectors produced by pass 7 Test12= 5.22D-14 3.33D-09 XBig12= 6.34D-12 2.91D-07. 3 vectors produced by pass 8 Test12= 5.22D-14 3.33D-09 XBig12= 1.50D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 205 with 30 vectors. Isotropic polarizability for W= 0.000000 113.18 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 (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80526-482.80526 -62.45967 -62.45967 -56.27947 Alpha occ. eigenvalues -- -56.27947 -56.27560 -56.27560 -56.27551 -56.27551 Alpha occ. eigenvalues -- -10.24722 -10.24698 -10.19260 -10.19259 -10.18736 Alpha occ. eigenvalues -- -10.18712 -8.67813 -8.67813 -6.50910 -6.50910 Alpha occ. eigenvalues -- -6.49675 -6.49675 -6.49646 -6.49646 -2.61937 Alpha occ. eigenvalues -- -2.61934 -2.61594 -2.61591 -2.61572 -2.61568 Alpha occ. eigenvalues -- -2.60589 -2.60588 -2.60586 -2.60585 -0.88098 Alpha occ. eigenvalues -- -0.80522 -0.80070 -0.74467 -0.72211 -0.63592 Alpha occ. eigenvalues -- -0.61956 -0.58635 -0.49943 -0.47603 -0.47165 Alpha occ. eigenvalues -- -0.45273 -0.42509 -0.40681 -0.40214 -0.37859 Alpha occ. eigenvalues -- -0.37715 -0.34889 -0.33656 -0.33265 -0.29090 Alpha occ. eigenvalues -- -0.28586 -0.28029 -0.26982 Alpha virt. eigenvalues -- -0.04118 -0.01254 0.00034 0.00720 0.01246 Alpha virt. eigenvalues -- 0.01466 0.04198 0.04433 0.04721 0.04856 Alpha virt. eigenvalues -- 0.04907 0.06477 0.06662 0.07143 0.07617 Alpha virt. eigenvalues -- 0.07632 0.08352 0.08811 0.10405 0.10639 Alpha virt. eigenvalues -- 0.11244 0.11748 0.11966 0.12469 0.13834 Alpha virt. eigenvalues -- 0.14814 0.14862 0.15043 0.16473 0.17032 Alpha virt. eigenvalues -- 0.17533 0.17972 0.18281 0.18884 0.19459 Alpha virt. eigenvalues -- 0.20906 0.21012 0.21520 0.22206 0.22849 Alpha virt. eigenvalues -- 0.24100 0.24172 0.25307 0.25582 0.26511 Alpha virt. eigenvalues -- 0.27479 0.28917 0.29178 0.30629 0.30794 Alpha virt. eigenvalues -- 0.34529 0.34739 0.34885 0.35977 0.36081 Alpha virt. eigenvalues -- 0.36446 0.36819 0.38652 0.40356 0.41609 Alpha virt. eigenvalues -- 0.41946 0.43527 0.43701 0.44590 0.46091 Alpha virt. eigenvalues -- 0.47092 0.48453 0.49125 0.50734 0.51368 Alpha virt. eigenvalues -- 0.53214 0.53465 0.54731 0.56022 0.56925 Alpha virt. eigenvalues -- 0.58955 0.59523 0.60214 0.60821 0.62072 Alpha virt. eigenvalues -- 0.62854 0.63468 0.64447 0.65598 0.68807 Alpha virt. eigenvalues -- 0.69459 0.70018 0.70814 0.72164 0.72569 Alpha virt. eigenvalues -- 0.72588 0.74268 0.75985 0.76094 0.78129 Alpha virt. eigenvalues -- 0.82967 0.84130 0.85625 0.88509 0.88704 Alpha virt. eigenvalues -- 0.91269 0.92023 0.93187 0.97576 0.99512 Alpha virt. eigenvalues -- 1.03150 1.03537 1.06549 1.07705 1.07866 Alpha virt. eigenvalues -- 1.09936 1.17602 1.18266 1.21340 1.23437 Alpha virt. eigenvalues -- 1.24344 1.25175 1.25880 1.28486 1.29386 Alpha virt. eigenvalues -- 1.29663 1.32961 1.33222 1.34407 1.38653 Alpha virt. eigenvalues -- 1.39069 1.39593 1.40349 1.43091 1.48030 Alpha virt. eigenvalues -- 1.51409 1.55139 1.71139 1.73631 1.76288 Alpha virt. eigenvalues -- 1.76575 1.78733 1.80747 1.82350 1.84164 Alpha virt. eigenvalues -- 1.85769 1.87286 1.87472 1.89816 1.91618 Alpha virt. eigenvalues -- 1.92609 1.95327 1.96489 1.98149 1.98378 Alpha virt. eigenvalues -- 2.00796 2.04305 2.04636 2.06974 2.10660 Alpha virt. eigenvalues -- 2.11680 2.13977 2.14458 2.14612 2.15611 Alpha virt. eigenvalues -- 2.19955 2.21502 2.22234 2.27613 2.27888 Alpha virt. eigenvalues -- 2.31425 2.31440 2.33629 2.35335 2.36725 Alpha virt. eigenvalues -- 2.37231 2.39879 2.42380 2.47773 2.51867 Alpha virt. eigenvalues -- 2.53696 2.61136 2.63143 2.70227 2.71926 Alpha virt. eigenvalues -- 2.73981 2.77614 2.80291 2.82545 2.82550 Alpha virt. eigenvalues -- 2.84529 2.85255 2.88534 2.96000 2.96825 Alpha virt. eigenvalues -- 2.99434 3.07212 3.10615 3.24707 3.25286 Alpha virt. eigenvalues -- 3.25395 3.30458 3.31922 3.34773 3.41413 Alpha virt. eigenvalues -- 3.42972 3.44623 3.45811 3.46781 3.47240 Alpha virt. eigenvalues -- 3.49262 3.50093 3.56210 3.56488 3.57796 Alpha virt. eigenvalues -- 3.58383 3.60053 3.60761 3.61995 3.64365 Alpha virt. eigenvalues -- 3.64718 3.68338 3.70077 3.70705 3.73273 Alpha virt. eigenvalues -- 3.74728 3.83280 3.85498 3.86914 4.07244 Alpha virt. eigenvalues -- 4.07835 4.21942 4.22116 4.24900 4.27502 Alpha virt. eigenvalues -- 4.36359 4.36428 4.45268 4.45400 4.47209 Alpha virt. eigenvalues -- 4.52828 6.19396 6.23004 6.25827 6.27033 Alpha virt. eigenvalues -- 6.29607 6.34627 6.34787 6.38544 6.40554 Alpha virt. eigenvalues -- 6.42344 6.86305 6.93284 7.59775 7.59901 Alpha virt. eigenvalues -- 7.60444 7.66380 7.74778 7.84827 23.81031 Alpha virt. eigenvalues -- 23.82659 23.93719 23.97060 23.97514 24.05206 Alpha virt. eigenvalues -- 48.06486 48.11686 289.80718 289.80775 289.81616 Alpha virt. eigenvalues -- 289.86854 289.99044 290.085311020.887261020.95402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.405043 0.157311 0.015885 0.099814 -0.075826 0.090912 2 C 0.157311 5.437520 0.051069 0.015885 0.205936 -0.257126 3 C 0.015885 0.051069 5.437520 0.157311 -0.257126 0.205936 4 C 0.099814 0.015885 0.157311 5.405043 0.090912 -0.075826 5 C -0.075826 0.205936 -0.257126 0.090912 5.844444 -0.386878 6 C 0.090912 -0.257126 0.205936 -0.075826 -0.386878 5.844444 7 Br -0.056001 0.014702 -0.007456 -0.000401 -0.074345 0.271173 8 H -0.058140 -0.031748 0.009669 -0.027764 -0.068876 0.507074 9 H -0.027764 0.009669 -0.031748 -0.058140 0.507074 -0.068876 10 Br -0.000401 -0.007456 0.014702 -0.056001 0.271173 -0.074345 11 H -0.003963 -0.004462 -0.070892 0.450210 -0.029923 -0.003588 12 H -0.001771 0.012501 -0.044951 0.437750 -0.038676 -0.000197 13 H -0.013043 -0.055947 0.457476 -0.067361 0.008801 0.008598 14 H 0.013014 -0.039371 0.424362 -0.038006 -0.000465 0.000264 15 H -0.067361 0.457476 -0.055947 -0.013043 0.008598 0.008801 16 H -0.038006 0.424362 -0.039371 0.013014 0.000264 -0.000465 17 H 0.450210 -0.070892 -0.004462 -0.003963 -0.003588 -0.029923 18 H 0.437750 -0.044951 0.012501 -0.001771 -0.000197 -0.038676 7 8 9 10 11 12 1 C -0.056001 -0.058140 -0.027764 -0.000401 -0.003963 -0.001771 2 C 0.014702 -0.031748 0.009669 -0.007456 -0.004462 0.012501 3 C -0.007456 0.009669 -0.031748 0.014702 -0.070892 -0.044951 4 C -0.000401 -0.027764 -0.058140 -0.056001 0.450210 0.437750 5 C -0.074345 -0.068876 0.507074 0.271173 -0.029923 -0.038676 6 C 0.271173 0.507074 -0.068876 -0.074345 -0.003588 -0.000197 7 Br 34.925125 -0.022352 0.003828 -0.011273 0.001201 -0.001145 8 H -0.022352 0.531194 0.006152 0.003828 0.000566 -0.000053 9 H 0.003828 0.006152 0.531194 -0.022352 0.005844 -0.007527 10 Br -0.011273 0.003828 -0.022352 34.925125 0.004428 -0.005574 11 H 0.001201 0.000566 0.005844 0.004428 0.552961 -0.033496 12 H -0.001145 -0.000053 -0.007527 -0.005574 -0.033496 0.559783 13 H 0.000633 -0.000307 0.000308 0.001277 0.006691 -0.005727 14 H 0.000162 -0.000007 -0.000003 -0.001673 -0.006313 -0.004292 15 H 0.001277 0.000308 -0.000307 0.000633 0.000343 -0.000006 16 H -0.001673 -0.000003 -0.000007 0.000162 -0.000051 -0.000324 17 H 0.004428 0.005844 0.000566 0.001201 -0.000238 -0.000018 18 H -0.005574 -0.007527 -0.000053 -0.001145 -0.000018 0.000111 13 14 15 16 17 18 1 C -0.013043 0.013014 -0.067361 -0.038006 0.450210 0.437750 2 C -0.055947 -0.039371 0.457476 0.424362 -0.070892 -0.044951 3 C 0.457476 0.424362 -0.055947 -0.039371 -0.004462 0.012501 4 C -0.067361 -0.038006 -0.013043 0.013014 -0.003963 -0.001771 5 C 0.008801 -0.000465 0.008598 0.000264 -0.003588 -0.000197 6 C 0.008598 0.000264 0.008801 -0.000465 -0.029923 -0.038676 7 Br 0.000633 0.000162 0.001277 -0.001673 0.004428 -0.005574 8 H -0.000307 -0.000007 0.000308 -0.000003 0.005844 -0.007527 9 H 0.000308 -0.000003 -0.000307 -0.000007 0.000566 -0.000053 10 Br 0.001277 -0.001673 0.000633 0.000162 0.001201 -0.001145 11 H 0.006691 -0.006313 0.000343 -0.000051 -0.000238 -0.000018 12 H -0.005727 -0.004292 -0.000006 -0.000324 -0.000018 0.000111 13 H 0.581950 -0.037666 0.007167 -0.006623 0.000343 -0.000006 14 H -0.037666 0.585147 -0.006623 -0.004013 -0.000051 -0.000324 15 H 0.007167 -0.006623 0.581950 -0.037666 0.006691 -0.005727 16 H -0.006623 -0.004013 -0.037666 0.585147 -0.006313 -0.004292 17 H 0.000343 -0.000051 0.006691 -0.006313 0.552961 -0.033496 18 H -0.000006 -0.000324 -0.005727 -0.004292 -0.033496 0.559783 Mulliken charges: 1 1 C -0.327662 2 C -0.274477 3 C -0.274477 4 C -0.327662 5 C -0.001301 6 C -0.001301 7 Br -0.042309 8 H 0.152142 9 H 0.152142 10 Br -0.042309 11 H 0.130700 12 H 0.133613 13 H 0.113437 14 H 0.115858 15 H 0.113437 16 H 0.115858 17 H 0.130700 18 H 0.133613 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063349 2 C -0.045182 3 C -0.045182 4 C -0.063349 5 C 0.150841 6 C 0.150841 7 Br -0.042309 10 Br -0.042309 APT charges: 1 1 C 0.020627 2 C 0.106857 3 C 0.106857 4 C 0.020627 5 C 0.303297 6 C 0.303297 7 Br -0.297846 8 H -0.026548 9 H -0.026548 10 Br -0.297846 11 H -0.008136 12 H -0.020387 13 H -0.032641 14 H -0.045223 15 H -0.032641 16 H -0.045223 17 H -0.008136 18 H -0.020387 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007896 2 C 0.028994 3 C 0.028994 4 C -0.007896 5 C 0.276749 6 C 0.276749 7 Br -0.297846 10 Br -0.297846 Electronic spatial extent (au): = 2276.0236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 3.8597 Tot= 3.8597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.0675 YY= -77.3857 ZZ= -72.6487 XY= 2.4637 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7002 YY= -2.0184 ZZ= 2.7186 XY= 2.4637 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -63.9521 XYY= -0.0000 XXY= 0.0000 XXZ= -21.9702 XZZ= -0.0000 YZZ= 0.0000 YYZ= -17.5801 XYZ= -0.0570 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.3586 YYYY= -875.9407 ZZZZ= -1337.0222 XXXY= 202.9241 XXXZ= 0.0000 YYYX= 202.9638 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -209.2611 XXZZ= -281.7182 YYZZ= -362.2484 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 51.0598 N-N= 9.278804478555D+02 E-N=-1.470637146293D+04 KE= 5.376269998198D+03 Symmetry A KE= 2.690288501385D+03 Symmetry B KE= 2.685981496813D+03 Exact polarizability: 96.869 -13.421 110.525 0.000 -0.000 132.135 Approx polarizability: 158.690 -11.279 158.958 -0.000 0.000 188.429 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 --- -4.8251 -1.9329 0.0091 0.0094 0.0138 3.5366 Low frequencies --- 81.7935 115.5045 159.2554 Diagonal vibrational polarizability: 2.4296419 3.7249382 5.9767695 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 A A B Frequencies -- 81.7932 115.5044 159.2554 Red. masses -- 3.5689 15.7991 2.9164 Frc consts -- 0.0141 0.1242 0.0436 IR Inten -- 0.0745 0.0004 0.4915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.10 -0.02 -0.15 -0.11 0.07 -0.11 -0.11 -0.02 2 6 -0.14 0.00 -0.04 -0.12 -0.00 0.05 0.15 0.01 0.06 3 6 0.14 -0.00 -0.04 0.12 0.00 0.05 0.15 0.01 -0.06 4 6 0.19 0.10 -0.02 0.15 0.11 0.07 -0.11 -0.11 0.02 5 6 0.05 0.00 -0.05 0.06 -0.01 0.09 -0.12 -0.06 0.01 6 6 -0.05 -0.00 -0.05 -0.06 0.01 0.09 -0.12 -0.06 -0.01 7 35 0.07 -0.01 0.02 -0.11 0.27 -0.04 0.01 0.03 0.04 8 1 -0.06 0.06 -0.15 -0.08 0.08 0.04 -0.11 -0.07 -0.06 9 1 0.06 -0.06 -0.15 0.08 -0.08 0.04 -0.11 -0.07 0.06 10 35 -0.07 0.01 0.02 0.11 -0.27 -0.04 0.01 0.03 -0.04 11 1 0.15 0.26 0.03 0.11 0.27 0.11 -0.07 -0.26 0.15 12 1 0.35 0.09 -0.03 0.32 0.11 0.07 -0.26 -0.10 -0.00 13 1 0.21 -0.20 -0.08 0.18 -0.16 0.01 0.16 0.02 -0.31 14 1 0.25 0.10 -0.03 0.21 0.08 0.07 0.33 0.07 0.02 15 1 -0.21 0.20 -0.08 -0.18 0.16 0.01 0.16 0.02 0.31 16 1 -0.25 -0.10 -0.03 -0.21 -0.08 0.07 0.33 0.07 -0.02 17 1 -0.15 -0.26 0.03 -0.11 -0.27 0.11 -0.07 -0.26 -0.15 18 1 -0.35 -0.09 -0.03 -0.32 -0.11 0.07 -0.26 -0.10 0.00 4 5 6 B A B Frequencies -- 215.0480 298.4790 298.5588 Red. masses -- 5.7021 6.7022 3.3240 Frc consts -- 0.1554 0.3518 0.1746 IR Inten -- 1.3972 7.1167 2.4442 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.07 0.05 0.02 -0.23 -0.10 0.02 -0.12 2 6 0.04 -0.23 -0.06 0.03 -0.00 -0.28 0.03 -0.01 -0.04 3 6 0.04 -0.23 0.06 -0.03 0.00 -0.28 0.03 -0.01 0.04 4 6 0.14 0.00 0.07 -0.05 -0.02 -0.23 -0.10 0.02 0.12 5 6 0.04 0.06 -0.01 0.04 -0.01 -0.13 0.04 0.25 0.06 6 6 0.04 0.06 0.01 -0.04 0.01 -0.13 0.04 0.25 -0.06 7 35 -0.04 0.03 0.12 -0.04 0.04 0.11 0.01 -0.04 -0.01 8 1 0.02 0.07 0.11 -0.07 0.06 -0.06 0.00 0.37 -0.15 9 1 0.02 0.07 -0.11 0.07 -0.06 -0.06 0.00 0.37 0.15 10 35 -0.04 0.03 -0.12 0.04 -0.04 0.11 0.01 -0.04 0.01 11 1 0.10 0.15 0.05 -0.03 -0.08 -0.28 -0.04 -0.21 0.09 12 1 0.29 -0.00 0.22 -0.11 -0.02 -0.24 -0.32 0.03 0.24 13 1 0.05 -0.27 0.19 -0.04 0.03 -0.32 0.03 0.00 -0.04 14 1 -0.02 -0.30 0.06 -0.00 -0.04 -0.25 0.11 -0.07 0.11 15 1 0.05 -0.27 -0.19 0.04 -0.03 -0.32 0.03 0.00 0.04 16 1 -0.02 -0.30 -0.06 0.00 0.04 -0.25 0.11 -0.07 -0.11 17 1 0.10 0.15 -0.05 0.03 0.08 -0.28 -0.04 -0.21 -0.09 18 1 0.29 -0.00 -0.22 0.11 0.02 -0.24 -0.32 0.03 -0.24 7 8 9 A B A Frequencies -- 321.8266 333.9040 443.1031 Red. masses -- 1.7145 3.0191 2.8813 Frc consts -- 0.1046 0.1983 0.3333 IR Inten -- 0.1320 0.4710 1.0496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.04 0.00 -0.13 0.12 -0.10 0.20 -0.02 2 6 0.13 -0.01 0.05 -0.02 -0.01 0.07 -0.05 0.01 0.10 3 6 -0.13 0.01 0.05 -0.02 -0.01 -0.07 0.05 -0.01 0.10 4 6 0.07 0.05 -0.04 0.00 -0.13 -0.12 0.10 -0.20 -0.02 5 6 0.05 -0.00 -0.03 0.21 0.04 -0.05 0.10 -0.03 -0.10 6 6 -0.05 0.00 -0.03 0.21 0.04 0.05 -0.10 0.03 -0.10 7 35 0.01 0.00 0.00 -0.03 0.02 0.01 -0.00 0.01 0.00 8 1 -0.07 0.06 -0.07 0.16 0.16 0.06 -0.12 0.10 -0.14 9 1 0.07 -0.06 -0.07 0.16 0.16 -0.06 0.12 -0.10 -0.14 10 35 -0.01 -0.00 0.00 -0.03 0.02 -0.01 0.00 -0.01 0.00 11 1 0.03 0.19 -0.15 0.07 -0.41 -0.25 0.17 -0.47 -0.04 12 1 0.21 0.04 -0.03 -0.29 -0.12 -0.08 -0.20 -0.19 -0.02 13 1 -0.20 0.18 0.32 -0.03 0.01 -0.08 0.06 -0.05 0.17 14 1 -0.39 -0.13 -0.05 -0.05 0.07 -0.12 -0.05 0.10 -0.01 15 1 0.20 -0.18 0.32 -0.03 0.01 0.08 -0.06 0.05 0.17 16 1 0.39 0.13 -0.05 -0.05 0.07 0.12 0.05 -0.10 -0.01 17 1 -0.03 -0.19 -0.15 0.07 -0.41 0.25 -0.17 0.47 -0.04 18 1 -0.21 -0.04 -0.03 -0.29 -0.12 0.08 0.20 0.19 -0.02 10 11 12 B A B Frequencies -- 497.0745 676.8395 691.2070 Red. masses -- 2.1137 3.4478 2.6556 Frc consts -- 0.3077 0.9306 0.7475 IR Inten -- 3.9250 30.2733 24.6310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.07 0.01 -0.05 -0.01 -0.05 0.03 -0.06 2 6 -0.02 -0.11 0.14 0.01 -0.02 -0.07 -0.05 0.03 -0.01 3 6 -0.02 -0.11 -0.14 -0.01 0.02 -0.07 -0.05 0.03 0.01 4 6 -0.03 0.05 -0.07 -0.01 0.05 -0.01 -0.05 0.03 0.06 5 6 -0.03 0.07 -0.05 0.24 0.01 0.20 0.15 -0.10 0.17 6 6 -0.03 0.07 0.05 -0.24 -0.01 0.20 0.15 -0.10 -0.17 7 35 0.01 -0.01 -0.02 0.02 -0.01 -0.02 -0.01 0.00 0.01 8 1 -0.03 0.06 0.02 -0.31 0.19 0.18 0.13 -0.01 -0.26 9 1 -0.03 0.06 -0.02 0.31 -0.19 0.18 0.13 -0.01 0.26 10 35 0.01 -0.01 0.02 -0.02 0.01 -0.02 -0.01 0.00 -0.01 11 1 -0.08 0.26 -0.12 0.07 -0.27 -0.20 -0.09 0.22 -0.04 12 1 0.19 0.05 0.05 -0.30 0.06 0.02 0.18 0.01 -0.04 13 1 0.06 -0.28 -0.39 -0.01 0.02 -0.10 0.03 -0.14 -0.32 14 1 0.25 0.12 -0.08 0.04 -0.05 -0.01 0.29 0.14 0.16 15 1 0.06 -0.28 0.39 0.01 -0.02 -0.10 0.03 -0.14 0.32 16 1 0.25 0.12 0.08 -0.04 0.05 -0.01 0.29 0.14 -0.16 17 1 -0.08 0.26 0.12 -0.07 0.27 -0.20 -0.09 0.22 0.04 18 1 0.19 0.05 -0.05 0.30 -0.06 0.02 0.18 0.01 0.04 13 14 15 A A B Frequencies -- 811.7523 845.6337 878.4356 Red. masses -- 1.9793 2.0280 1.5217 Frc consts -- 0.7684 0.8544 0.6918 IR Inten -- 6.7245 3.9803 0.0809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.14 0.00 0.09 -0.04 -0.05 -0.01 -0.06 0.03 2 6 0.04 0.08 -0.03 0.03 -0.08 0.14 0.05 -0.01 0.09 3 6 -0.04 -0.08 -0.03 -0.03 0.08 0.14 0.05 -0.01 -0.09 4 6 0.00 -0.14 0.00 -0.09 0.04 -0.05 -0.01 -0.06 -0.03 5 6 0.02 -0.10 0.07 0.06 -0.02 -0.06 -0.01 0.03 0.09 6 6 -0.02 0.10 0.07 -0.06 0.02 -0.06 -0.01 0.03 -0.09 7 35 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 -0.02 0.07 0.16 -0.08 0.07 -0.02 -0.03 0.14 -0.25 9 1 0.02 -0.07 0.16 0.08 -0.07 -0.02 -0.03 0.14 0.25 10 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.10 0.30 -0.07 -0.12 0.17 -0.23 -0.08 0.21 0.05 12 1 0.48 -0.17 0.01 0.05 0.03 -0.15 0.28 -0.07 0.03 13 1 -0.04 -0.05 -0.23 0.02 0.01 -0.27 -0.08 0.32 0.12 14 1 0.08 0.03 -0.01 0.30 0.32 0.23 -0.27 -0.09 -0.24 15 1 0.04 0.05 -0.23 -0.02 -0.01 -0.27 -0.08 0.32 -0.12 16 1 -0.08 -0.03 -0.01 -0.30 -0.32 0.23 -0.27 -0.09 0.24 17 1 0.10 -0.30 -0.07 0.12 -0.17 -0.23 -0.08 0.21 -0.05 18 1 -0.48 0.17 0.01 -0.05 -0.03 -0.15 0.28 -0.07 -0.03 16 17 18 A B B Frequencies -- 904.3703 939.3654 985.9793 Red. masses -- 2.4721 2.4144 2.0692 Frc consts -- 1.1913 1.2553 1.1852 IR Inten -- 6.9180 0.2391 21.2982 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.11 0.15 -0.08 -0.09 0.02 0.14 0.07 2 6 0.06 0.13 -0.02 -0.10 0.06 0.07 0.03 -0.06 0.06 3 6 -0.06 -0.13 -0.02 -0.10 0.06 -0.07 0.03 -0.06 -0.06 4 6 -0.03 0.01 0.11 0.15 -0.08 0.09 0.02 0.14 -0.07 5 6 0.08 0.11 -0.12 -0.06 0.04 0.06 -0.02 -0.02 0.12 6 6 -0.08 -0.11 -0.12 -0.06 0.04 -0.06 -0.02 -0.02 -0.12 7 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 -0.12 -0.00 -0.17 -0.06 0.01 0.01 0.05 -0.18 -0.16 9 1 0.12 0.00 -0.17 -0.06 0.01 -0.01 0.05 -0.18 0.16 10 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.03 0.04 -0.12 0.17 -0.18 0.19 0.12 -0.27 0.05 12 1 0.00 0.02 0.48 0.01 -0.08 0.15 -0.38 0.15 -0.11 13 1 -0.06 -0.10 -0.22 0.00 -0.24 -0.08 0.06 -0.20 0.21 14 1 0.15 -0.20 0.14 -0.04 0.44 -0.21 -0.11 -0.05 -0.16 15 1 0.06 0.10 -0.22 0.00 -0.24 0.08 0.06 -0.20 -0.21 16 1 -0.15 0.20 0.14 -0.04 0.44 0.21 -0.11 -0.05 0.16 17 1 0.03 -0.04 -0.12 0.17 -0.18 -0.19 0.12 -0.27 -0.05 18 1 -0.00 -0.02 0.48 0.01 -0.08 -0.15 -0.38 0.15 0.11 19 20 21 B A A Frequencies -- 1049.1369 1056.4137 1080.1897 Red. masses -- 1.8207 1.7789 3.2835 Frc consts -- 1.1807 1.1697 2.2573 IR Inten -- 0.4323 1.6201 0.0228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.12 -0.07 0.05 -0.01 -0.02 0.00 0.19 2 6 -0.01 -0.01 0.10 0.05 -0.07 -0.01 0.05 -0.17 -0.10 3 6 -0.01 -0.01 -0.10 -0.05 0.07 -0.01 -0.05 0.17 -0.10 4 6 -0.03 0.06 0.12 0.07 -0.05 -0.01 0.02 -0.00 0.19 5 6 0.06 -0.05 -0.05 -0.03 0.13 0.05 0.04 -0.13 -0.07 6 6 0.06 -0.05 0.05 0.03 -0.13 0.05 -0.04 0.13 -0.07 7 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.13 -0.27 0.17 0.06 -0.19 -0.01 -0.07 0.24 -0.18 9 1 0.13 -0.27 -0.17 -0.06 0.19 -0.01 0.07 -0.24 -0.18 10 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.04 0.02 0.06 -0.02 -0.11 0.02 -0.02 0.33 12 1 -0.10 0.07 0.43 0.06 -0.04 0.27 0.00 -0.01 0.02 13 1 -0.11 0.28 -0.08 -0.05 0.13 -0.20 -0.10 0.34 -0.21 14 1 -0.12 -0.08 -0.14 -0.05 0.48 -0.20 -0.03 0.12 -0.06 15 1 -0.11 0.28 0.08 0.05 -0.13 -0.20 0.10 -0.34 -0.21 16 1 -0.12 -0.08 0.14 0.05 -0.48 -0.20 0.03 -0.12 -0.06 17 1 -0.00 -0.04 -0.02 -0.06 0.02 -0.11 -0.02 0.02 0.33 18 1 -0.10 0.07 -0.43 -0.06 0.04 0.27 -0.00 0.01 0.02 22 23 24 A B B Frequencies -- 1102.4838 1135.3725 1180.6558 Red. masses -- 1.6519 1.3738 1.1577 Frc consts -- 1.1830 1.0434 0.9508 IR Inten -- 0.0793 5.6853 34.3318 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.00 -0.05 0.02 -0.03 -0.00 0.02 -0.01 2 6 -0.09 -0.03 -0.01 0.01 0.00 0.03 -0.00 -0.01 0.03 3 6 0.09 0.03 -0.01 0.01 0.00 -0.03 -0.00 -0.01 -0.03 4 6 -0.08 -0.03 0.00 -0.05 0.02 0.03 -0.00 0.02 0.01 5 6 0.07 0.07 -0.06 0.05 -0.05 -0.08 0.00 -0.04 0.06 6 6 -0.07 -0.07 -0.06 0.05 -0.05 0.08 0.00 -0.04 -0.06 7 35 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.16 -0.01 0.42 -0.03 0.26 -0.15 -0.25 0.39 0.51 9 1 0.16 0.01 0.42 -0.03 0.26 0.15 -0.25 0.39 -0.51 10 35 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.13 0.19 0.22 -0.06 0.06 0.48 0.00 -0.01 -0.00 12 1 0.15 -0.03 0.08 0.00 0.01 -0.12 -0.03 0.02 -0.10 13 1 0.05 0.09 0.23 0.08 -0.25 0.22 -0.03 0.06 -0.03 14 1 -0.18 0.07 -0.18 -0.08 0.10 -0.12 -0.02 -0.07 -0.01 15 1 -0.05 -0.09 0.23 0.08 -0.25 -0.22 -0.03 0.06 0.03 16 1 0.18 -0.07 -0.18 -0.08 0.10 0.12 -0.02 -0.07 0.01 17 1 0.13 -0.19 0.22 -0.06 0.06 -0.48 0.00 -0.01 0.00 18 1 -0.15 0.03 0.08 0.00 0.01 0.12 -0.03 0.02 0.10 25 26 27 A A B Frequencies -- 1220.5458 1230.4476 1281.6312 Red. masses -- 1.3625 1.4167 1.2693 Frc consts -- 1.1959 1.2637 1.2284 IR Inten -- 17.7997 7.3954 5.1815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.02 -0.03 -0.06 -0.02 -0.07 -0.02 0.03 2 6 0.06 -0.04 -0.01 0.07 0.06 0.01 0.05 0.02 -0.04 3 6 -0.06 0.04 -0.01 -0.07 -0.06 0.01 0.05 0.02 0.04 4 6 0.07 -0.02 0.02 0.03 0.06 -0.02 -0.07 -0.02 -0.03 5 6 -0.01 0.07 -0.03 -0.04 -0.06 -0.04 0.01 0.01 0.04 6 6 0.01 -0.07 -0.03 0.04 0.06 -0.04 0.01 0.01 -0.04 7 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.03 -0.13 0.42 -0.09 0.24 0.39 0.03 -0.14 0.27 9 1 0.03 0.13 0.42 0.09 -0.24 0.39 0.03 -0.14 -0.27 10 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.08 -0.05 0.10 0.07 -0.11 0.18 -0.10 0.10 -0.12 12 1 -0.00 -0.02 -0.33 -0.14 0.07 0.17 0.07 -0.02 0.32 13 1 -0.03 -0.01 -0.12 -0.00 -0.23 -0.04 0.13 -0.26 0.25 14 1 0.16 -0.25 0.25 -0.01 0.31 -0.12 -0.08 0.28 -0.15 15 1 0.03 0.01 -0.12 0.00 0.23 -0.04 0.13 -0.26 -0.25 16 1 -0.16 0.25 0.25 0.01 -0.31 -0.12 -0.08 0.28 0.15 17 1 -0.08 0.05 0.10 -0.07 0.11 0.18 -0.10 0.10 0.12 18 1 0.00 0.02 -0.33 0.14 -0.07 0.17 0.07 -0.02 -0.32 28 29 30 A B A Frequencies -- 1299.8733 1316.1407 1362.8937 Red. masses -- 1.2280 1.2640 1.2792 Frc consts -- 1.2225 1.2900 1.3999 IR Inten -- 6.4610 2.2316 0.1732 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.00 0.03 0.03 0.06 -0.00 0.01 -0.10 2 6 0.06 0.03 -0.01 -0.00 0.00 -0.04 -0.00 0.01 0.03 3 6 -0.06 -0.03 -0.01 -0.00 0.00 0.04 0.00 -0.01 0.03 4 6 -0.02 0.00 0.00 0.03 0.03 -0.06 0.00 -0.01 -0.10 5 6 0.07 0.01 0.01 -0.02 -0.07 -0.02 -0.00 0.03 0.03 6 6 -0.07 -0.01 0.01 -0.02 -0.07 0.02 0.00 -0.03 0.03 7 35 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.07 -0.28 -0.23 -0.15 0.34 -0.26 -0.06 0.20 -0.15 9 1 -0.07 0.28 -0.23 -0.15 0.34 0.26 0.06 -0.20 -0.15 10 35 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 1 -0.03 0.03 0.40 0.05 -0.07 -0.06 0.01 -0.02 0.49 12 1 0.01 -0.01 -0.26 -0.05 0.04 0.51 0.04 -0.00 0.18 13 1 0.03 -0.29 0.03 -0.01 0.06 -0.05 -0.08 0.26 -0.17 14 1 -0.03 0.18 -0.08 0.04 0.05 0.04 0.07 -0.14 0.13 15 1 -0.03 0.29 0.03 -0.01 0.06 0.05 0.08 -0.26 -0.17 16 1 0.03 -0.18 -0.08 0.04 0.05 -0.04 -0.07 0.14 0.13 17 1 0.03 -0.03 0.40 0.05 -0.07 0.06 -0.01 0.02 0.49 18 1 -0.01 0.01 -0.26 -0.05 0.04 -0.51 -0.04 0.00 0.18 31 32 33 B B A Frequencies -- 1365.3263 1370.8964 1372.5992 Red. masses -- 1.3141 1.3833 1.3189 Frc consts -- 1.4432 1.5318 1.4640 IR Inten -- 2.3400 1.9392 7.2185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.09 -0.00 0.02 0.05 0.01 0.04 0.03 2 6 -0.03 0.05 0.03 0.00 -0.08 -0.09 0.02 -0.02 -0.01 3 6 -0.03 0.05 -0.03 0.00 -0.08 0.09 -0.02 0.02 -0.01 4 6 0.00 -0.02 -0.09 -0.00 0.02 -0.05 -0.01 -0.04 0.03 5 6 0.01 0.02 0.04 0.02 0.01 0.01 -0.05 0.09 0.02 6 6 0.01 0.02 -0.04 0.02 0.01 -0.01 0.05 -0.09 0.02 7 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 0.05 -0.14 0.16 0.04 -0.09 0.10 -0.17 0.53 -0.17 9 1 0.05 -0.14 -0.16 0.04 -0.09 -0.10 0.17 -0.53 -0.17 10 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.01 0.44 0.00 -0.01 0.38 -0.06 0.11 -0.02 12 1 0.07 -0.02 0.22 -0.02 0.02 -0.03 -0.01 -0.04 -0.22 13 1 0.01 -0.09 -0.03 -0.10 0.28 -0.28 0.07 -0.25 0.09 14 1 0.08 -0.35 0.22 -0.09 0.34 -0.15 -0.03 0.02 -0.02 15 1 0.01 -0.09 0.03 -0.10 0.28 0.28 -0.07 0.25 0.09 16 1 0.08 -0.35 -0.22 -0.09 0.34 0.15 0.03 -0.02 -0.02 17 1 0.00 -0.01 -0.44 0.00 -0.01 -0.38 0.06 -0.11 -0.02 18 1 0.07 -0.02 -0.22 -0.02 0.02 0.03 0.01 0.04 -0.22 34 35 36 A A B Frequencies -- 1383.7188 1488.9081 1490.0837 Red. masses -- 1.4516 1.0897 1.0906 Frc consts -- 1.6375 1.4233 1.4267 IR Inten -- 0.0391 1.7865 4.2322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.05 0.04 -0.02 0.01 0.03 -0.03 0.01 2 6 0.04 -0.12 -0.03 0.02 0.02 -0.03 -0.02 -0.03 0.03 3 6 -0.04 0.12 -0.03 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 4 6 -0.00 -0.03 -0.05 -0.04 0.02 0.01 0.03 -0.03 -0.01 5 6 0.00 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 6 6 -0.00 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 7 35 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 0.04 -0.07 -0.01 -0.02 0.05 -0.01 0.01 -0.01 0.02 9 1 -0.04 0.07 -0.01 0.02 -0.05 -0.01 0.01 -0.01 -0.02 10 35 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.02 0.03 0.03 0.07 -0.36 -0.01 -0.06 0.30 0.05 12 1 0.04 -0.02 0.41 0.37 -0.01 -0.04 -0.30 -0.01 0.02 13 1 0.13 -0.40 0.23 -0.07 0.11 0.30 -0.11 0.20 0.33 14 1 0.10 -0.16 0.18 0.28 0.15 0.08 0.34 0.16 0.12 15 1 -0.13 0.40 0.23 0.07 -0.11 0.30 -0.11 0.20 -0.33 16 1 -0.10 0.16 0.18 -0.28 -0.15 0.08 0.34 0.16 -0.12 17 1 0.02 -0.03 0.03 -0.07 0.36 -0.01 -0.06 0.30 -0.05 18 1 -0.04 0.02 0.41 -0.37 0.01 -0.04 -0.30 -0.01 -0.02 37 38 39 B A A Frequencies -- 1495.6547 1505.4883 3008.5774 Red. masses -- 1.0803 1.0955 1.0704 Frc consts -- 1.4238 1.4629 5.7086 IR Inten -- 14.7408 1.6524 14.1254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.03 -0.03 0.00 -0.01 -0.00 0.00 2 6 -0.02 -0.02 0.02 -0.01 -0.03 0.03 0.05 0.02 -0.01 3 6 -0.02 -0.02 -0.02 0.01 0.03 0.03 -0.05 -0.02 -0.01 4 6 -0.04 0.03 -0.00 -0.03 0.03 0.00 0.01 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.01 -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 35 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 -0.00 -0.01 0.01 -0.01 0.02 0.01 0.01 0.00 -0.00 9 1 -0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.00 -0.00 10 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.08 -0.39 0.01 0.07 -0.32 -0.01 -0.10 -0.02 -0.00 12 1 0.39 -0.00 -0.02 0.33 0.00 -0.01 -0.00 -0.02 -0.00 13 1 -0.08 0.15 0.25 0.10 -0.19 -0.32 0.64 0.22 0.03 14 1 0.26 0.14 0.08 -0.32 -0.16 -0.09 -0.09 0.05 0.12 15 1 -0.08 0.15 -0.25 -0.10 0.19 -0.32 -0.64 -0.22 0.03 16 1 0.26 0.14 -0.08 0.32 0.16 -0.09 0.09 -0.05 0.12 17 1 0.08 -0.39 -0.01 -0.07 0.32 -0.01 0.10 0.02 -0.00 18 1 0.39 -0.00 0.02 -0.33 -0.00 -0.01 0.00 0.02 -0.00 40 41 42 B B A Frequencies -- 3015.2958 3032.1451 3033.2034 Red. masses -- 1.0634 1.0655 1.0645 Frc consts -- 5.6963 5.7718 5.7704 IR Inten -- 28.5786 13.9568 1.4399 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.05 0.01 0.00 0.05 -0.01 -0.00 2 6 -0.03 -0.03 0.03 0.01 -0.01 0.02 -0.00 0.01 -0.01 3 6 -0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 -0.01 -0.01 4 6 0.01 0.00 -0.00 -0.05 0.01 -0.00 -0.05 0.01 -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 0.00 0.00 -0.00 -0.00 -0.00 7 35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.01 0.00 0.00 -0.06 -0.02 -0.01 0.04 0.02 0.00 9 1 0.01 0.00 -0.00 -0.06 -0.02 0.01 -0.04 -0.02 0.00 10 35 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.16 -0.04 0.00 0.58 0.16 -0.00 0.60 0.16 -0.00 12 1 0.00 -0.00 -0.00 -0.03 -0.28 0.01 -0.03 -0.29 0.01 13 1 0.56 0.19 0.02 0.03 0.01 -0.00 0.04 0.01 0.00 14 1 -0.17 0.11 0.27 -0.12 0.09 0.19 -0.09 0.06 0.14 15 1 0.56 0.19 -0.02 0.03 0.01 0.00 -0.04 -0.01 0.00 16 1 -0.17 0.11 -0.27 -0.12 0.09 -0.19 0.09 -0.06 0.14 17 1 -0.16 -0.04 -0.00 0.58 0.16 0.00 -0.60 -0.16 -0.00 18 1 0.00 -0.00 0.00 -0.03 -0.28 -0.01 0.03 0.29 0.01 43 44 45 A B A Frequencies -- 3059.8723 3063.3651 3081.3332 Red. masses -- 1.0921 1.0991 1.0950 Frc consts -- 6.0244 6.0769 6.1256 IR Inten -- 41.9450 42.5160 0.1572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.05 0.00 2 6 -0.04 0.02 -0.04 0.05 -0.01 0.04 0.00 0.00 -0.00 3 6 0.04 -0.02 -0.04 0.05 -0.01 -0.04 -0.00 -0.00 -0.00 4 6 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.05 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 7 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 -0.02 -0.01 -0.00 0.03 0.01 0.00 0.29 0.12 0.04 9 1 0.02 0.01 -0.00 0.03 0.01 -0.00 -0.29 -0.12 0.04 10 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.14 -0.04 -0.00 -0.13 -0.04 -0.00 0.22 0.05 0.00 12 1 0.01 0.07 -0.00 0.01 0.16 -0.00 0.03 0.58 -0.01 13 1 -0.15 -0.06 -0.02 -0.34 -0.12 -0.02 0.04 0.01 0.00 14 1 -0.32 0.24 0.53 -0.27 0.20 0.46 -0.01 0.01 0.01 15 1 0.15 0.06 -0.02 -0.34 -0.12 0.02 -0.04 -0.01 0.00 16 1 0.32 -0.24 0.53 -0.27 0.20 -0.46 0.01 -0.01 0.01 17 1 0.14 0.04 -0.00 -0.13 -0.04 0.00 -0.22 -0.05 0.00 18 1 -0.01 -0.07 -0.00 0.01 0.16 0.00 -0.03 -0.58 -0.01 46 47 48 B A B Frequencies -- 3082.2931 3096.7008 3112.0911 Red. masses -- 1.0980 1.0896 1.0889 Frc consts -- 6.1461 6.1561 6.2135 IR Inten -- 27.4437 2.0707 9.6753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.00 -0.01 -0.03 -0.00 -0.01 -0.02 -0.00 2 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.02 -0.06 0.00 0.01 0.03 -0.00 -0.01 -0.02 0.00 5 6 0.02 0.01 -0.00 0.05 0.02 -0.01 -0.05 -0.02 0.01 6 6 0.02 0.01 0.00 -0.05 -0.02 -0.01 -0.05 -0.02 -0.01 7 35 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 -0.19 -0.07 -0.02 0.58 0.23 0.08 0.62 0.25 0.08 9 1 -0.19 -0.07 0.02 -0.58 -0.23 0.08 0.62 0.25 -0.08 10 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 0.26 0.06 0.00 -0.16 -0.04 0.00 0.14 0.03 -0.00 12 1 0.03 0.61 -0.01 -0.01 -0.27 0.00 0.01 0.15 -0.00 13 1 0.10 0.03 0.01 -0.04 -0.01 -0.00 0.04 0.01 0.00 14 1 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 0.10 0.03 -0.01 0.04 0.01 -0.00 0.04 0.01 -0.00 16 1 0.01 -0.01 0.02 0.00 -0.00 0.00 0.01 -0.01 0.01 17 1 0.26 0.06 -0.00 0.16 0.04 0.00 0.14 0.03 0.00 18 1 0.03 0.61 0.01 0.01 0.27 0.00 0.01 0.15 0.00 ------------------- - 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 35 and mass 78.91834 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 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 Molecular mass: 239.91492 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2026.207285 2199.100459 4083.479869 X -0.514934 0.000000 0.857230 Y 0.857230 -0.000000 0.514934 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04275 0.03939 0.02121 Rotational constants (GHZ): 0.89070 0.82067 0.44196 Zero-point vibrational energy 393998.9 (Joules/Mol) 94.16799 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.68 166.19 229.13 309.41 429.44 (Kelvin) 429.56 463.04 480.41 637.53 715.18 973.82 994.49 1167.93 1216.68 1263.87 1301.19 1351.54 1418.60 1509.47 1519.94 1554.15 1586.23 1633.55 1698.70 1756.09 1770.34 1843.98 1870.23 1893.63 1960.90 1964.40 1972.41 1974.86 1990.86 2142.21 2143.90 2151.91 2166.06 4328.67 4338.34 4362.58 4364.10 4402.47 4407.50 4433.35 4434.73 4455.46 4477.60 Zero-point correction= 0.150066 (Hartree/Particle) Thermal correction to Energy= 0.158507 Thermal correction to Enthalpy= 0.159451 Thermal correction to Gibbs Free Energy= 0.115313 Sum of electronic and zero-point Energies= -5382.882132 Sum of electronic and thermal Energies= -5382.873691 Sum of electronic and thermal Enthalpies= -5382.872747 Sum of electronic and thermal Free Energies= -5382.916885 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.464 30.995 92.896 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.327 Rotational 0.889 2.981 29.899 Vibrational 97.687 25.033 20.671 Vibration 1 0.600 1.962 3.847 Vibration 2 0.608 1.937 3.174 Vibration 3 0.621 1.892 2.559 Vibration 4 0.645 1.818 2.000 Vibration 5 0.692 1.677 1.425 Vibration 6 0.692 1.676 1.425 Vibration 7 0.707 1.632 1.301 Vibration 8 0.715 1.608 1.241 Vibration 9 0.803 1.376 0.817 Vibration 10 0.853 1.257 0.665 Q Log10(Q) Ln(Q) Total Bot 0.911824D-53 -53.040089 -122.129318 Total V=0 0.967233D+16 15.985531 36.808046 Vib (Bot) 0.817666D-67 -67.087424 -154.474503 Vib (Bot) 1 0.251715D+01 0.400909 0.923126 Vib (Bot) 2 0.177107D+01 0.248235 0.571583 Vib (Bot) 3 0.126973D+01 0.103712 0.238805 Vib (Bot) 4 0.921701D+00 -0.035410 -0.081534 Vib (Bot) 5 0.637696D+00 -0.195386 -0.449893 Vib (Bot) 6 0.637497D+00 -0.195522 -0.450205 Vib (Bot) 7 0.583471D+00 -0.233981 -0.538760 Vib (Bot) 8 0.558231D+00 -0.253186 -0.582982 Vib (Bot) 9 0.389172D+00 -0.409859 -0.943735 Vib (Bot) 10 0.331498D+00 -0.479519 -1.104134 Vib (V=0) 0.867353D+02 1.938196 4.462861 Vib (V=0) 1 0.306633D+01 0.486618 1.120480 Vib (V=0) 2 0.234029D+01 0.369270 0.850277 Vib (V=0) 3 0.186463D+01 0.270593 0.623063 Vib (V=0) 4 0.154859D+01 0.189935 0.437343 Vib (V=0) 5 0.131034D+01 0.117385 0.270289 Vib (V=0) 6 0.131019D+01 0.117333 0.270170 Vib (V=0) 7 0.126840D+01 0.103256 0.237756 Vib (V=0) 8 0.124941D+01 0.096707 0.222675 Vib (V=0) 9 0.113360D+01 0.054462 0.125402 Vib (V=0) 10 0.109991D+01 0.041357 0.095227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.146063D+09 8.164540 18.799548 Rotational 0.763476D+06 5.882795 13.545637 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007431 0.000030150 -0.000100763 2 6 -0.000011453 -0.000027727 0.000003221 3 6 -0.000000499 0.000008865 0.000028836 4 6 0.000065536 0.000061550 -0.000055083 5 6 -0.000086644 -0.000024224 -0.000014775 6 6 0.000070688 -0.000000958 0.000057573 7 35 0.000001586 0.000001427 0.000022411 8 1 -0.000025073 0.000008278 0.000000380 9 1 0.000022634 -0.000012126 0.000006161 10 35 -0.000012119 -0.000018050 0.000005840 11 1 -0.000008790 -0.000011622 0.000018514 12 1 -0.000015925 -0.000009049 0.000002605 13 1 0.000006239 -0.000001153 -0.000010484 14 1 0.000002992 -0.000013144 -0.000002674 15 1 -0.000000148 0.000010766 -0.000005853 16 1 -0.000004972 0.000010019 0.000007985 17 1 -0.000005583 -0.000011063 0.000020039 18 1 0.000008963 -0.000001938 0.000016069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100763 RMS 0.000029047 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061327 RMS 0.000012105 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 --- 0.00418 0.00452 0.00514 0.01572 0.01639 Eigenvalues --- 0.03153 0.03672 0.03731 0.03897 0.03911 Eigenvalues --- 0.04323 0.04379 0.04668 0.04765 0.05442 Eigenvalues --- 0.05894 0.06544 0.06920 0.07035 0.07456 Eigenvalues --- 0.07725 0.07867 0.08059 0.09030 0.10103 Eigenvalues --- 0.12653 0.13127 0.14043 0.15065 0.18797 Eigenvalues --- 0.19338 0.22342 0.24140 0.24950 0.25722 Eigenvalues --- 0.26580 0.27328 0.28956 0.32247 0.32331 Eigenvalues --- 0.32775 0.32829 0.33243 0.33474 0.33796 Eigenvalues --- 0.33880 0.34104 0.34171 Angle between quadratic step and forces= 61.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023314 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.79D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89923 0.00002 0.00000 0.00014 0.00014 2.89937 R2 2.89281 -0.00003 0.00000 -0.00013 -0.00013 2.89268 R3 2.06764 0.00000 0.00000 -0.00001 -0.00001 2.06763 R4 2.06200 -0.00001 0.00000 -0.00005 -0.00005 2.06194 R5 2.88922 0.00003 0.00000 0.00009 0.00009 2.88930 R6 2.07099 0.00001 0.00000 0.00003 0.00003 2.07102 R7 2.06572 -0.00000 0.00000 -0.00002 -0.00002 2.06570 R8 2.89923 0.00002 0.00000 0.00014 0.00014 2.89937 R9 2.07099 0.00001 0.00000 0.00003 0.00003 2.07102 R10 2.06572 -0.00000 0.00000 -0.00002 -0.00002 2.06570 R11 2.89281 -0.00003 0.00000 -0.00013 -0.00013 2.89268 R12 2.06764 0.00000 0.00000 -0.00001 -0.00001 2.06763 R13 2.06200 -0.00001 0.00000 -0.00005 -0.00005 2.06194 R14 2.87266 -0.00006 0.00000 -0.00028 -0.00028 2.87238 R15 2.05700 0.00002 0.00000 0.00005 0.00005 2.05705 R16 3.77227 -0.00002 0.00000 -0.00005 -0.00005 3.77223 R17 3.77227 -0.00002 0.00000 -0.00005 -0.00005 3.77223 R18 2.05700 0.00002 0.00000 0.00005 0.00005 2.05705 A1 1.94592 -0.00002 0.00000 -0.00027 -0.00027 1.94565 A2 1.91306 -0.00001 0.00000 -0.00014 -0.00014 1.91291 A3 1.93665 0.00000 0.00000 -0.00008 -0.00008 1.93658 A4 1.90172 0.00002 0.00000 0.00028 0.00028 1.90201 A5 1.90041 0.00001 0.00000 0.00014 0.00014 1.90055 A6 1.86395 -0.00000 0.00000 0.00010 0.00010 1.86405 A7 1.93353 -0.00001 0.00000 -0.00004 -0.00004 1.93349 A8 1.91601 0.00000 0.00000 -0.00013 -0.00013 1.91588 A9 1.90646 0.00000 0.00000 0.00016 0.00016 1.90662 A10 1.91255 0.00000 0.00000 -0.00006 -0.00006 1.91249 A11 1.93345 0.00001 0.00000 0.00008 0.00008 1.93353 A12 1.86044 -0.00000 0.00000 -0.00001 -0.00001 1.86042 A13 1.93353 -0.00001 0.00000 -0.00004 -0.00004 1.93349 A14 1.91255 0.00000 0.00000 -0.00006 -0.00006 1.91249 A15 1.93345 0.00001 0.00000 0.00008 0.00008 1.93353 A16 1.91601 0.00000 0.00000 -0.00013 -0.00013 1.91588 A17 1.90646 0.00000 0.00000 0.00016 0.00016 1.90662 A18 1.86044 -0.00000 0.00000 -0.00001 -0.00001 1.86042 A19 1.94592 -0.00002 0.00000 -0.00027 -0.00027 1.94565 A20 1.91306 -0.00001 0.00000 -0.00014 -0.00014 1.91291 A21 1.93665 0.00000 0.00000 -0.00008 -0.00008 1.93658 A22 1.90172 0.00002 0.00000 0.00028 0.00028 1.90201 A23 1.90041 0.00001 0.00000 0.00014 0.00014 1.90055 A24 1.86395 -0.00000 0.00000 0.00010 0.00010 1.86405 A25 1.94457 0.00002 0.00000 0.00012 0.00012 1.94469 A26 1.93940 -0.00001 0.00000 -0.00017 -0.00017 1.93923 A27 1.89041 -0.00001 0.00000 -0.00006 -0.00006 1.89034 A28 1.92525 0.00001 0.00000 0.00017 0.00017 1.92543 A29 1.95115 -0.00001 0.00000 -0.00004 -0.00004 1.95111 A30 1.80863 0.00000 0.00000 -0.00003 -0.00003 1.80859 A31 1.94457 0.00002 0.00000 0.00012 0.00012 1.94469 A32 1.89041 -0.00001 0.00000 -0.00006 -0.00006 1.89034 A33 1.93940 -0.00001 0.00000 -0.00017 -0.00017 1.93923 A34 1.95115 -0.00001 0.00000 -0.00004 -0.00004 1.95111 A35 1.92525 0.00001 0.00000 0.00017 0.00017 1.92543 A36 1.80863 0.00000 0.00000 -0.00003 -0.00003 1.80859 D1 -0.97449 0.00000 0.00000 -0.00014 -0.00014 -0.97463 D2 1.14015 0.00000 0.00000 -0.00033 -0.00033 1.13982 D3 -3.10893 0.00000 0.00000 -0.00033 -0.00033 -3.10926 D4 1.13266 0.00001 0.00000 -0.00006 -0.00006 1.13260 D5 -3.03589 0.00000 0.00000 -0.00025 -0.00025 -3.03614 D6 -1.00179 0.00000 0.00000 -0.00025 -0.00025 -1.00203 D7 -3.09610 -0.00000 0.00000 -0.00007 -0.00007 -3.09617 D8 -0.98146 -0.00000 0.00000 -0.00026 -0.00026 -0.98172 D9 1.05265 -0.00000 0.00000 -0.00026 -0.00026 1.05239 D10 0.96209 0.00000 0.00000 0.00010 0.00010 0.96219 D11 3.11509 -0.00001 0.00000 0.00009 0.00009 3.11517 D12 -1.19247 -0.00001 0.00000 -0.00008 -0.00008 -1.19255 D13 -1.15168 0.00002 0.00000 0.00027 0.00027 -1.15141 D14 1.00132 0.00001 0.00000 0.00025 0.00025 1.00157 D15 2.97695 0.00000 0.00000 0.00008 0.00008 2.97704 D16 3.10459 0.00000 0.00000 -0.00008 -0.00008 3.10451 D17 -1.02560 -0.00001 0.00000 -0.00010 -0.00010 -1.02570 D18 0.95004 -0.00002 0.00000 -0.00027 -0.00027 0.94977 D19 0.97694 0.00000 0.00000 0.00033 0.00033 0.97727 D20 -1.13974 0.00001 0.00000 0.00056 0.00056 -1.13918 D21 3.09556 0.00001 0.00000 0.00056 0.00056 3.09612 D22 -1.13974 0.00001 0.00000 0.00056 0.00056 -1.13918 D23 3.02677 0.00001 0.00000 0.00079 0.00079 3.02756 D24 0.97889 0.00001 0.00000 0.00079 0.00079 0.97968 D25 3.09556 0.00001 0.00000 0.00056 0.00056 3.09612 D26 0.97889 0.00001 0.00000 0.00079 0.00079 0.97968 D27 -1.06900 0.00001 0.00000 0.00079 0.00079 -1.06820 D28 -0.97449 0.00000 0.00000 -0.00014 -0.00014 -0.97463 D29 1.13266 0.00001 0.00000 -0.00006 -0.00006 1.13260 D30 -3.09610 -0.00000 0.00000 -0.00007 -0.00007 -3.09617 D31 1.14015 0.00000 0.00000 -0.00033 -0.00033 1.13982 D32 -3.03589 0.00000 0.00000 -0.00025 -0.00025 -3.03614 D33 -0.98146 -0.00000 0.00000 -0.00026 -0.00026 -0.98172 D34 -3.10893 0.00000 0.00000 -0.00033 -0.00033 -3.10926 D35 -1.00179 0.00000 0.00000 -0.00025 -0.00025 -1.00203 D36 1.05265 -0.00000 0.00000 -0.00026 -0.00026 1.05239 D37 0.96209 0.00000 0.00000 0.00010 0.00010 0.96219 D38 -1.19247 -0.00001 0.00000 -0.00008 -0.00008 -1.19255 D39 3.11509 -0.00001 0.00000 0.00009 0.00009 3.11517 D40 -1.15168 0.00002 0.00000 0.00027 0.00027 -1.15141 D41 2.97695 0.00000 0.00000 0.00008 0.00008 2.97704 D42 1.00132 0.00001 0.00000 0.00025 0.00025 1.00157 D43 3.10459 0.00000 0.00000 -0.00008 -0.00008 3.10451 D44 0.95004 -0.00002 0.00000 -0.00027 -0.00027 0.94977 D45 -1.02560 -0.00001 0.00000 -0.00010 -0.00010 -1.02570 D46 -0.95183 -0.00002 0.00000 -0.00027 -0.00027 -0.95210 D47 -3.06982 -0.00001 0.00000 -0.00024 -0.00024 -3.07006 D48 1.21075 -0.00001 0.00000 -0.00028 -0.00028 1.21047 D49 1.21075 -0.00001 0.00000 -0.00028 -0.00028 1.21047 D50 -0.90724 -0.00000 0.00000 -0.00025 -0.00025 -0.90749 D51 -2.90985 -0.00000 0.00000 -0.00029 -0.00029 -2.91015 D52 -3.06982 -0.00001 0.00000 -0.00024 -0.00024 -3.07006 D53 1.09537 -0.00000 0.00000 -0.00021 -0.00021 1.09516 D54 -0.90724 -0.00000 0.00000 -0.00025 -0.00025 -0.90749 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000982 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-7.900129D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5342 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5308 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0959 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0931 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5342 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0931 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5308 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0912 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5201 -DE/DX = -0.0001 ! ! R15 R(5,9) 1.0885 -DE/DX = 0.0 ! ! R16 R(5,10) 1.9962 -DE/DX = 0.0 ! ! R17 R(6,7) 1.9962 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.4931 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.6102 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.962 -DE/DX = 0.0 ! ! A4 A(6,1,17) 108.9608 -DE/DX = 0.0 ! ! A5 A(6,1,18) 108.8856 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.7964 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.7829 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.7796 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.2321 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.5811 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.7783 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.5951 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.7829 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.5811 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.7783 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.7796 -DE/DX = 0.0 ! ! A17 A(4,3,14) 109.2321 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.5951 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4931 -DE/DX = 0.0 ! ! A20 A(3,4,11) 109.6102 -DE/DX = 0.0 ! ! A21 A(3,4,12) 110.962 -DE/DX = 0.0 ! ! A22 A(5,4,11) 108.9608 -DE/DX = 0.0 ! ! A23 A(5,4,12) 108.8856 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.7964 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.4159 -DE/DX = 0.0 ! ! A26 A(4,5,9) 111.1194 -DE/DX = 0.0 ! ! A27 A(4,5,10) 108.3124 -DE/DX = 0.0 ! ! A28 A(6,5,9) 110.3089 -DE/DX = 0.0 ! ! A29 A(6,5,10) 111.7928 -DE/DX = 0.0 ! ! A30 A(9,5,10) 103.6268 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.4159 -DE/DX = 0.0 ! ! A32 A(1,6,7) 108.3124 -DE/DX = 0.0 ! ! A33 A(1,6,8) 111.1194 -DE/DX = 0.0 ! ! A34 A(5,6,7) 111.7928 -DE/DX = 0.0 ! ! A35 A(5,6,8) 110.3089 -DE/DX = 0.0 ! ! A36 A(7,6,8) 103.6268 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.834 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 65.3256 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -178.1286 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 64.8965 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -173.9438 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -57.3981 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -177.3932 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) -56.2336 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 60.3121 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.1235 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.4812 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -68.3233 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -65.9864 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 57.3713 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 170.5668 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 177.88 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -58.7623 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) 54.4331 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.9746 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -65.3021 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 177.3628 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -65.3021 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) 173.4212 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 56.086 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 177.3628 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) 56.086 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -61.2491 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.834 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 64.8965 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -177.3932 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 65.3256 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) -173.9438 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) -56.2336 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -178.1286 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -57.3981 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 60.3121 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 55.1235 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -68.3233 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 178.4812 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -65.9864 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 170.5668 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 57.3713 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 177.88 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) 54.4331 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -58.7623 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.5359 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -175.8879 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 69.3709 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 69.3709 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -51.9811 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -166.7222 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -175.8879 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 62.76 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -51.9811 -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 0.151854D+01 0.385974D+01 0.128747D+02 x -0.464562D+00 -0.118080D+01 -0.393872D+01 y -0.733169D+00 -0.186353D+01 -0.621607D+01 z 0.124604D+01 0.316711D+01 0.105643D+02 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 0.113176D+03 0.167710D+02 0.186603D+02 aniso 0.385872D+02 0.571804D+01 0.636218D+01 xx 0.107477D+03 0.159264D+02 0.177206D+02 yx 0.163326D+02 0.242024D+01 0.269288D+01 yy 0.105426D+03 0.156225D+02 0.173824D+02 zx 0.416735D+00 0.617538D-01 0.687104D-01 zy -0.962654D+01 -0.142651D+01 -0.158720D+01 zz 0.126626D+03 0.187641D+02 0.208779D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00137566 0.01897192 0.01981506 6 0.89342858 1.38850220 2.41339751 6 3.76782953 1.68070684 2.41339751 6 4.66263377 3.05023712 0.01981506 6 3.75719133 1.70181888 -2.37399023 6 0.90406678 1.36739016 -2.37399023 35 -0.27453645 -0.60713272 -5.36434019 1 -0.02810016 3.18743207 -2.59701887 1 4.68935827 -0.11822302 -2.59701887 35 4.93579457 3.67634176 -5.36434019 1 3.93678097 4.98627442 0.01566904 1 6.71967642 3.18499498 -0.02760026 1 4.65535833 -0.18711364 2.52535754 1 4.39738865 2.73363184 4.07537958 1 0.00589978 3.25632268 2.52535754 1 0.26386946 0.33557720 4.07537958 1 0.72447715 -1.91706538 0.01566904 1 -2.05841831 -0.11578594 -0.02760026 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.151854D+01 0.385974D+01 0.128747D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.151854D+01 0.385974D+01 0.128747D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.113176D+03 0.167710D+02 0.186603D+02 aniso 0.385872D+02 0.571804D+01 0.636218D+01 xx 0.107462D+03 0.159242D+02 0.177180D+02 yx 0.145799D+02 0.216053D+01 0.240391D+01 yy 0.999324D+02 0.148085D+02 0.164766D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.132135D+03 0.195804D+02 0.217862D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H10Br2\ESSELMAN\10-Se p-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C6H10Br2 S,S-1,2-dibromocyclohexane\\0,1\C,-0.004712925 8,0.0037504788,0.0132285072\C,-0.0018399518,-0.0142811339,1.5473253983 \C,1.4284866917,-0.0028595998,2.0873173791\C,2.2063520745,1.2021959641 ,1.5427503965\C,2.1972686784,1.230482769,0.0122285078\C,0.7794350323,1 .1986647221,-0.5351070052\Br,0.7566874178,1.102194911,-2.5288454285\H, 0.2694778873,2.1354720443,-0.3178498026\H,2.7794378746,0.4076399615,-0 .3987139237\Br,3.1882296575,2.8549796124,-0.5909490135\H,1.7595441785, 2.1277451732,1.9180860741\H,3.2408226013,1.1881745712,1.8896054883\H,1 .9360688424,-0.9314192012,1.8023988597\H,1.4302451898,0.0313273639,3.1 799107603\H,-0.545672439,0.8570684598,1.9294735991\H,-0.5417138109,-0. 8977177033,1.8980506204\H,0.4434373682,-0.9196801679,-0.3657077144\H,- 1.023831352,0.0420004411,-0.3748035775\\Version=ES64L-G16RevC.01\State =1-A\HF=-5383.0321979\RMSD=4.374e-09\RMSF=2.905e-05\ZeroPoint=0.150066 2\Thermal=0.1585066\ETot=-5382.8736913\HTot=-5382.8727471\GTot=-5382.9 168853\Dipole=-0.4645625,-0.733169,1.246037\DipoleDeriv=0.0110704,-0.1 004003,-0.0383004,0.0280664,0.1415101,-0.0571498,-0.05241,0.0008983,-0 .0906981,0.1053838,-0.0165518,0.0373357,-0.0425825,0.1101119,0.1282249 ,-0.0308108,-0.003955,0.1050767,0.1041499,-0.0142233,-0.0121265,-0.010 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LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 33 minutes 39.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 7.3 seconds. File lengths (MBytes): RWF= 142 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 16:11:37 2025.