Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379104/Gau-4000.inp" -scrdir="/scratch/webmo-13362/379104/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4001. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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 (R,R)-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 H 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 Br 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 1.53412 B2 1.53437 B3 1.53902 B4 1.5449 B5 1.53437 B6 1.11633 B7 1.11623 B8 1.11583 B9 1.97356 B10 1.11583 B11 1.97356 B12 1.11623 B13 1.11633 B14 1.1161 B15 1.11675 B16 1.1161 B17 1.11675 A1 110.47182 A2 111.32437 A3 110.93301 A4 110.47182 A5 109.06353 A6 108.62273 A7 109.21926 A8 108.58394 A9 109.21926 A10 108.58394 A11 108.62273 A12 109.06353 A13 109.69595 A14 109.88799 A15 109.69595 A16 109.88799 D1 57.21478 D2 -55.56547 D3 -57.67118 D4 179.46684 D5 -63.94736 D6 65.9719 D7 -179.51594 D8 65.9719 D9 -179.51594 D10 -63.94736 D11 179.46684 D12 63.21987 D13 -179.24791 D14 63.21987 D15 -179.24791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5341 estimate D2E/DX2 ! ! R2 R(1,6) 1.5344 estimate D2E/DX2 ! ! R3 R(1,17) 1.1161 estimate D2E/DX2 ! ! R4 R(1,18) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.5344 estimate D2E/DX2 ! ! R6 R(2,15) 1.1161 estimate D2E/DX2 ! ! R7 R(2,16) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.539 estimate D2E/DX2 ! ! R9 R(3,13) 1.1162 estimate D2E/DX2 ! ! R10 R(3,14) 1.1163 estimate D2E/DX2 ! ! R11 R(4,5) 1.5449 estimate D2E/DX2 ! ! R12 R(4,11) 1.1158 estimate D2E/DX2 ! ! R13 R(4,12) 1.9736 estimate D2E/DX2 ! ! R14 R(5,6) 1.539 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) 1.1163 estimate D2E/DX2 ! ! R18 R(6,8) 1.1162 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.4718 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.6959 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.888 estimate D2E/DX2 ! ! A4 A(6,1,17) 109.5706 estimate D2E/DX2 ! ! A5 A(6,1,18) 110.0191 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.1333 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.4718 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.6959 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.888 estimate D2E/DX2 ! ! A10 A(3,2,15) 109.5706 estimate D2E/DX2 ! ! A11 A(3,2,16) 110.0191 estimate D2E/DX2 ! ! A12 A(15,2,16) 107.1333 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.3244 estimate D2E/DX2 ! ! A14 A(2,3,13) 108.6227 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.0635 estimate D2E/DX2 ! ! A16 A(4,3,13) 109.9177 estimate D2E/DX2 ! ! A17 A(4,3,14) 110.553 estimate D2E/DX2 ! ! A18 A(13,3,14) 107.2503 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.933 estimate D2E/DX2 ! ! A20 A(3,4,11) 109.2193 estimate D2E/DX2 ! ! A21 A(3,4,12) 108.5839 estimate D2E/DX2 ! ! A22 A(5,4,11) 110.1021 estimate D2E/DX2 ! ! A23 A(5,4,12) 112.3681 estimate D2E/DX2 ! ! A24 A(11,4,12) 105.4517 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.933 estimate D2E/DX2 ! ! A26 A(4,5,9) 110.1021 estimate D2E/DX2 ! ! A27 A(4,5,10) 112.3681 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.2193 estimate D2E/DX2 ! ! A29 A(6,5,10) 108.5839 estimate D2E/DX2 ! ! A30 A(9,5,10) 105.4517 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.3244 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.0635 estimate D2E/DX2 ! ! A33 A(1,6,8) 108.6227 estimate D2E/DX2 ! ! A34 A(5,6,7) 110.553 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.9177 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.2503 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.6712 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 63.2199 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -179.2479 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 63.2199 estimate D2E/DX2 ! ! D5 D(17,1,2,15) -175.8891 estimate D2E/DX2 ! ! D6 D(17,1,2,16) -58.3569 estimate D2E/DX2 ! ! D7 D(18,1,2,3) -179.2479 estimate D2E/DX2 ! ! D8 D(18,1,2,15) -58.3569 estimate D2E/DX2 ! ! D9 D(18,1,2,16) 59.1754 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 57.2148 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 179.4668 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -63.9474 estimate D2E/DX2 ! ! D13 D(17,1,6,5) -63.7509 estimate D2E/DX2 ! ! D14 D(17,1,6,7) 58.5011 estimate D2E/DX2 ! ! D15 D(17,1,6,8) 175.0869 estimate D2E/DX2 ! ! D16 D(18,1,6,5) 178.7139 estimate D2E/DX2 ! ! D17 D(18,1,6,7) -59.034 estimate D2E/DX2 ! ! D18 D(18,1,6,8) 57.5518 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 57.2148 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -63.9474 estimate D2E/DX2 ! ! D21 D(1,2,3,14) 179.4668 estimate D2E/DX2 ! ! D22 D(15,2,3,4) -63.7509 estimate D2E/DX2 ! ! D23 D(15,2,3,13) 175.0869 estimate D2E/DX2 ! ! D24 D(15,2,3,14) 58.5011 estimate D2E/DX2 ! ! D25 D(16,2,3,4) 178.7139 estimate D2E/DX2 ! ! D26 D(16,2,3,13) 57.5518 estimate D2E/DX2 ! ! D27 D(16,2,3,14) -59.034 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -55.5655 estimate D2E/DX2 ! ! D29 D(2,3,4,11) 65.9719 estimate D2E/DX2 ! ! D30 D(2,3,4,12) -179.5159 estimate D2E/DX2 ! ! D31 D(13,3,4,5) 64.8366 estimate D2E/DX2 ! ! D32 D(13,3,4,11) -173.626 estimate D2E/DX2 ! ! D33 D(13,3,4,12) -59.1139 estimate D2E/DX2 ! ! D34 D(14,3,4,5) -176.9529 estimate D2E/DX2 ! ! D35 D(14,3,4,11) -55.4155 estimate D2E/DX2 ! ! D36 D(14,3,4,12) 59.0966 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 54.4053 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -66.6129 estimate D2E/DX2 ! ! D39 D(3,4,5,10) 176.1673 estimate D2E/DX2 ! ! D40 D(11,4,5,6) -66.6129 estimate D2E/DX2 ! ! D41 D(11,4,5,9) 172.369 estimate D2E/DX2 ! ! D42 D(11,4,5,10) 55.1492 estimate D2E/DX2 ! ! D43 D(12,4,5,6) 176.1673 estimate D2E/DX2 ! ! D44 D(12,4,5,9) 55.1492 estimate D2E/DX2 ! ! D45 D(12,4,5,10) -62.0707 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -55.5655 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -176.9529 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 64.8366 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 65.9719 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -55.4155 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -173.626 estimate D2E/DX2 ! ! D52 D(10,5,6,1) -179.5159 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 59.0966 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -59.1139 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.534117 3 6 0 1.437470 0.000000 2.070759 4 6 0 2.233296 1.205279 1.539217 5 6 0 2.212768 1.242563 -0.005100 6 6 0 0.768727 1.214652 -0.536642 7 1 0 0.762359 1.186232 -1.652594 8 1 0 0.231202 2.142327 -0.226075 9 1 0 2.772822 0.369901 -0.417264 10 35 0 3.119052 2.838869 -0.729943 11 1 0 1.795407 2.145200 1.951381 12 35 0 4.066823 1.117414 2.264060 13 1 0 1.933893 -0.950304 1.760192 14 1 0 1.410050 0.009818 3.186711 15 1 0 -0.539491 0.901743 1.910276 16 1 0 -0.549898 -0.894661 1.914015 17 1 0 0.473459 -0.938098 -0.376159 18 1 0 -1.050056 0.013784 -0.379899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534117 0.000000 3 C 2.520787 1.534375 0.000000 4 C 2.968080 2.537781 1.539016 0.000000 5 C 2.537781 2.968080 2.540520 1.544904 0.000000 6 C 1.534375 2.520787 2.953158 2.540520 1.539016 7 H 2.172419 3.484747 3.965637 3.514495 2.195699 8 H 2.166594 2.782318 3.364535 2.828903 2.187466 9 H 2.828335 3.410756 2.847850 2.194713 1.115831 10 Br 4.280243 4.786818 4.327913 2.932963 1.973560 11 H 3.410756 2.828335 2.178131 1.115831 2.194713 12 Br 4.786818 4.280243 2.863473 1.973560 2.932963 13 H 2.782318 2.166594 1.116228 2.187466 2.828903 14 H 3.484747 2.172419 1.116331 2.195699 3.514495 15 H 2.180216 1.116103 2.178823 2.813923 3.370423 16 H 2.183177 1.116750 2.185091 3.506621 3.985356 17 H 1.116103 2.180216 2.792267 3.370423 2.813923 18 H 1.116750 2.183177 3.491948 3.985356 3.506621 6 7 8 9 10 6 C 0.000000 7 H 1.116331 0.000000 8 H 1.116228 1.797554 0.000000 9 H 2.178131 2.496877 3.104493 0.000000 10 Br 2.863473 3.022663 3.013093 2.512657 0.000000 11 H 2.847850 3.869811 2.681055 3.117292 3.069644 12 Br 4.327913 5.124880 4.686492 3.069644 3.581303 13 H 3.364535 4.193374 4.050775 2.681055 4.686492 14 H 3.965637 5.022183 4.193374 3.869811 5.124880 15 H 2.792267 3.803917 2.587858 4.083101 4.910005 16 H 3.491948 4.332763 3.796499 4.251406 5.864381 17 H 2.178823 2.495101 3.093579 2.645680 4.624911 18 H 2.185091 2.505840 2.489172 3.839610 5.048276 11 12 13 14 15 11 H 0.000000 12 Br 2.512657 0.000000 13 H 3.104493 3.013093 0.000000 14 H 2.496877 3.022663 1.797554 0.000000 15 H 2.645680 4.624911 3.093579 2.495101 0.000000 16 H 3.839610 5.048276 2.489172 2.505840 1.796438 17 H 4.083101 4.910005 2.587858 3.803917 3.104652 18 H 4.251406 5.864381 3.796499 4.332763 2.508793 16 17 18 16 H 0.000000 17 H 2.508793 0.000000 18 H 2.517433 1.796438 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 0.637768 -0.426182 2.939069 2 6 0 -0.637768 0.426182 2.939069 3 6 0 -0.698763 1.300775 1.679835 4 6 0 -0.630185 0.446709 0.401383 5 6 0 0.630185 -0.446709 0.401383 6 6 0 0.698763 -1.300775 1.679835 7 1 0 1.638742 -1.902657 1.699120 8 1 0 -0.155009 -2.019447 1.703295 9 1 0 1.547690 0.184481 0.331655 10 35 0 0.698763 -1.648685 -1.162424 11 1 0 -1.547690 -0.184481 0.331655 12 35 0 -0.698763 1.648685 -1.162424 13 1 0 0.155009 2.019447 1.703295 14 1 0 -1.638742 1.902657 1.699120 15 1 0 -1.533980 -0.237948 2.976758 16 1 0 -0.665544 1.068372 3.852278 17 1 0 1.533980 0.237948 2.976758 18 1 0 0.665544 -1.068372 3.852278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8951439 0.8140943 0.4412253 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A symmetry. There are 85 symmetry adapted cartesian basis functions of B symmetry. There are 85 symmetry adapted basis functions of A symmetry. There are 85 symmetry adapted basis functions of B symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 926.4189448522 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= 170 RedAO= T EigKep= 5.24D-04 NBF= 85 85 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 85 85 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=158605266. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -5378.09127008 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (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) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89644-482.89641 -61.85867 -61.85836 -56.37917 Alpha occ. eigenvalues -- -56.37908 -56.37540 -56.37521 -56.37517 -56.37506 Alpha occ. eigenvalues -- -10.26135 -10.26115 -10.20882 -10.20882 -10.20302 Alpha occ. eigenvalues -- -10.20280 -8.56957 -8.56947 -6.52324 -6.52324 Alpha occ. eigenvalues -- -6.51060 -6.51060 -6.51039 -6.51038 -2.63889 Alpha occ. eigenvalues -- -2.63889 -2.63537 -2.63537 -2.63520 -2.63520 Alpha occ. eigenvalues -- -2.62513 -2.62513 -2.62512 -2.62512 -0.86935 Alpha occ. eigenvalues -- -0.79450 -0.79071 -0.73262 -0.70681 -0.62139 Alpha occ. eigenvalues -- -0.60629 -0.57427 -0.48626 -0.46374 -0.46149 Alpha occ. eigenvalues -- -0.44281 -0.41501 -0.39508 -0.39315 -0.37210 Alpha occ. eigenvalues -- -0.36593 -0.34163 -0.32636 -0.32489 -0.28012 Alpha occ. eigenvalues -- -0.27653 -0.27039 -0.26068 Alpha virt. eigenvalues -- -0.01595 0.01402 0.08501 0.08827 0.11283 Alpha virt. eigenvalues -- 0.11895 0.14260 0.14770 0.15011 0.15358 Alpha virt. eigenvalues -- 0.15499 0.16318 0.20001 0.20371 0.21934 Alpha virt. eigenvalues -- 0.22847 0.23421 0.25539 0.28480 0.31909 Alpha virt. eigenvalues -- 0.41306 0.42177 0.43017 0.44057 0.45019 Alpha virt. eigenvalues -- 0.45624 0.47137 0.47625 0.49083 0.49450 Alpha virt. eigenvalues -- 0.50228 0.51301 0.52635 0.52685 0.54213 Alpha virt. eigenvalues -- 0.57276 0.58713 0.60059 0.61970 0.64025 Alpha virt. eigenvalues -- 0.66546 0.67568 0.72169 0.72547 0.76864 Alpha virt. eigenvalues -- 0.77683 0.78447 0.82342 0.82360 0.83459 Alpha virt. eigenvalues -- 0.85573 0.85576 0.87154 0.88661 0.89601 Alpha virt. eigenvalues -- 0.89857 0.92130 0.92369 0.93756 0.97578 Alpha virt. eigenvalues -- 1.02351 1.07165 1.13936 1.20602 1.21008 Alpha virt. eigenvalues -- 1.35966 1.36603 1.39389 1.44155 1.56726 Alpha virt. eigenvalues -- 1.57686 1.59516 1.60504 1.68804 1.71356 Alpha virt. eigenvalues -- 1.72029 1.72301 1.85193 1.86840 1.88407 Alpha virt. eigenvalues -- 1.89825 1.95470 1.96463 1.96466 1.98947 Alpha virt. eigenvalues -- 2.04734 2.07551 2.08927 2.19837 2.21822 Alpha virt. eigenvalues -- 2.31212 2.33842 2.34697 2.34815 2.36535 Alpha virt. eigenvalues -- 2.36665 2.56269 2.59339 2.62756 2.68903 Alpha virt. eigenvalues -- 2.71162 2.75379 4.08283 4.20765 4.21704 Alpha virt. eigenvalues -- 4.52403 4.53190 4.53469 8.64094 8.65642 Alpha virt. eigenvalues -- 73.20305 73.54596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051392 0.371066 -0.046405 -0.011381 -0.037417 0.342746 2 C 0.371066 5.051392 0.342746 -0.037417 -0.011381 -0.046405 3 C -0.046405 0.342746 5.102935 0.333788 -0.033158 -0.012110 4 C -0.011381 -0.037417 0.333788 5.090203 0.323107 -0.033158 5 C -0.037417 -0.011381 -0.033158 0.323107 5.090203 0.333788 6 C 0.342746 -0.046405 -0.012110 -0.033158 0.333788 5.102935 7 H -0.032569 0.004720 -0.000007 0.004190 -0.030278 0.370428 8 H -0.039606 -0.004784 -0.000635 -0.006173 -0.038750 0.369267 9 H -0.002080 -0.000311 -0.003623 -0.044367 0.361347 -0.042877 10 Br 0.005076 -0.000087 0.004278 -0.050764 0.263418 -0.051752 11 H -0.000311 -0.002080 -0.042877 0.361347 -0.044367 -0.003623 12 Br -0.000087 0.005076 -0.051752 0.263418 -0.050764 0.004278 13 H -0.004784 -0.039606 0.369267 -0.038750 -0.006173 -0.000635 14 H 0.004720 -0.032569 0.370428 -0.030278 0.004190 -0.000007 15 H -0.040307 0.370309 -0.040133 -0.004755 -0.000998 -0.004644 16 H -0.031743 0.366787 -0.028670 0.004155 0.000172 0.004651 17 H 0.370309 -0.040307 -0.004644 -0.000998 -0.004755 -0.040133 18 H 0.366787 -0.031743 0.004651 0.000172 0.004155 -0.028670 7 8 9 10 11 12 1 C -0.032569 -0.039606 -0.002080 0.005076 -0.000311 -0.000087 2 C 0.004720 -0.004784 -0.000311 -0.000087 -0.002080 0.005076 3 C -0.000007 -0.000635 -0.003623 0.004278 -0.042877 -0.051752 4 C 0.004190 -0.006173 -0.044367 -0.050764 0.361347 0.263418 5 C -0.030278 -0.038750 0.361347 0.263418 -0.044367 -0.050764 6 C 0.370428 0.369267 -0.042877 -0.051752 -0.003623 0.004278 7 H 0.565294 -0.030744 -0.004790 -0.000523 -0.000118 -0.000103 8 H -0.030744 0.582359 0.005380 0.000322 0.004506 -0.000047 9 H -0.004790 0.005380 0.571966 -0.040697 0.005493 0.000894 10 Br -0.000523 0.000322 -0.040697 34.997354 0.000894 -0.001051 11 H -0.000118 0.004506 0.005493 0.000894 0.571966 -0.040697 12 Br -0.000103 -0.000047 0.000894 -0.001051 -0.040697 34.997354 13 H -0.000034 0.000151 0.004506 -0.000047 0.005380 0.000322 14 H 0.000012 -0.000034 -0.000118 -0.000103 -0.004790 -0.000523 15 H -0.000025 0.005279 0.000127 -0.000050 0.004547 -0.000043 16 H -0.000162 -0.000021 -0.000013 0.000008 -0.000078 -0.000142 17 H -0.003625 0.005476 0.004547 -0.000043 0.000127 -0.000050 18 H -0.002712 -0.004044 -0.000078 -0.000142 -0.000013 0.000008 13 14 15 16 17 18 1 C -0.004784 0.004720 -0.040307 -0.031743 0.370309 0.366787 2 C -0.039606 -0.032569 0.370309 0.366787 -0.040307 -0.031743 3 C 0.369267 0.370428 -0.040133 -0.028670 -0.004644 0.004651 4 C -0.038750 -0.030278 -0.004755 0.004155 -0.000998 0.000172 5 C -0.006173 0.004190 -0.000998 0.000172 -0.004755 0.004155 6 C -0.000635 -0.000007 -0.004644 0.004651 -0.040133 -0.028670 7 H -0.000034 0.000012 -0.000025 -0.000162 -0.003625 -0.002712 8 H 0.000151 -0.000034 0.005279 -0.000021 0.005476 -0.004044 9 H 0.004506 -0.000118 0.000127 -0.000013 0.004547 -0.000078 10 Br -0.000047 -0.000103 -0.000050 0.000008 -0.000043 -0.000142 11 H 0.005380 -0.004790 0.004547 -0.000078 0.000127 -0.000013 12 Br 0.000322 -0.000523 -0.000043 -0.000142 -0.000050 0.000008 13 H 0.582359 -0.030744 0.005476 -0.004044 0.005279 -0.000021 14 H -0.030744 0.565294 -0.003625 -0.002712 -0.000025 -0.000162 15 H 0.005476 -0.003625 0.603731 -0.032791 0.005500 -0.003656 16 H -0.004044 -0.002712 -0.032791 0.586665 -0.003656 -0.002414 17 H 0.005279 -0.000025 0.005500 -0.003656 0.603731 -0.032791 18 H -0.000021 -0.000162 -0.003656 -0.002414 -0.032791 0.586665 Mulliken charges: 1 1 C -0.265407 2 C -0.265407 3 C -0.264078 4 C -0.122337 5 C -0.122337 6 C -0.264078 7 H 0.161047 8 H 0.152099 9 H 0.184695 10 Br -0.126089 11 H 0.184695 12 Br -0.126089 13 H 0.152099 14 H 0.161047 15 H 0.136060 16 H 0.144010 17 H 0.136060 18 H 0.144010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014663 2 C 0.014663 3 C 0.049068 4 C 0.062359 5 C 0.062359 6 C 0.049068 10 Br -0.126089 12 Br -0.126089 Electronic spatial extent (au): = 2278.0066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.5003 Tot= 3.5003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2684 YY= -76.8306 ZZ= -71.6756 XY= 1.3484 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6565 YY= -2.9057 ZZ= 2.2493 XY= 1.3484 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -67.1493 XYY= 0.0000 XXY= 0.0000 XXZ= -19.9839 XZZ= 0.0000 YZZ= 0.0000 YYZ= -22.2152 XYZ= -1.6988 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.6834 YYYY= -885.4167 ZZZZ= -1307.9121 XXXY= 185.9502 XXXZ= 0.0000 YYYX= 184.3410 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -203.2172 XXZZ= -281.4013 YYZZ= -346.1130 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 55.2677 N-N= 9.264189448522D+02 E-N=-1.466275106580D+04 KE= 5.344040028543D+03 Symmetry A KE= 2.674167442201D+03 Symmetry B KE= 2.669872586342D+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 -0.007983355 -0.006872461 -0.002449444 2 6 -0.010076499 -0.003070642 0.002449444 3 6 0.000344201 -0.010759941 0.009000234 4 6 -0.012021648 0.008420548 0.000113207 5 6 0.000686398 -0.014661327 -0.000113207 6 6 -0.008908003 0.006045021 -0.009000233 7 1 0.003584795 0.003524484 0.013054375 8 1 0.007488611 -0.007888797 -0.004180881 9 1 -0.004674121 0.012077355 0.006694287 10 35 0.002124811 0.001392344 0.001213800 11 1 0.007705665 -0.010408296 -0.006694287 12 35 0.002312822 0.001050856 -0.001213800 13 1 -0.002661237 0.010546574 0.004180881 14 1 0.004895232 0.001144312 -0.013054375 15 1 0.003855730 -0.008787228 -0.003559063 16 1 0.006455923 0.010392255 -0.002171063 17 1 -0.005363188 0.007957276 0.003559063 18 1 0.012233864 -0.000102334 0.002171063 ------------------------------------------------------------------- Cartesian Forces: Max 0.014661327 RMS 0.007045813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014264346 RMS 0.004128540 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 --- 0.00468 0.00477 0.00595 0.01872 0.01960 Eigenvalues --- 0.03769 0.04150 0.04166 0.04553 0.04712 Eigenvalues --- 0.04738 0.04848 0.05480 0.05497 0.05989 Eigenvalues --- 0.06114 0.07939 0.07940 0.08047 0.08059 Eigenvalues --- 0.08062 0.08379 0.09259 0.10304 0.11946 Eigenvalues --- 0.13011 0.15082 0.15082 0.15448 0.17377 Eigenvalues --- 0.17429 0.22408 0.27140 0.27569 0.27651 Eigenvalues --- 0.28711 0.28838 0.28848 0.31896 0.31896 Eigenvalues --- 0.31939 0.31939 0.31949 0.31949 0.31962 Eigenvalues --- 0.31962 0.31990 0.31990 RFO step: Lambda=-7.19027756D-03 EMin= 4.67583502D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02582369 RMS(Int)= 0.00050036 Iteration 2 RMS(Cart)= 0.00050193 RMS(Int)= 0.00017797 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00017797 ClnCor: largest displacement from symmetrization is 2.06D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89906 -0.00086 0.00000 -0.00036 -0.00036 2.89870 R2 2.89955 0.00169 0.00000 0.00764 0.00763 2.90718 R3 2.10913 -0.01016 0.00000 -0.03110 -0.03110 2.07803 R4 2.11035 -0.01224 0.00000 -0.03754 -0.03754 2.07281 R5 2.89955 0.00169 0.00000 0.00764 0.00763 2.90718 R6 2.10913 -0.01016 0.00000 -0.03110 -0.03110 2.07803 R7 2.11035 -0.01224 0.00000 -0.03754 -0.03754 2.07281 R8 2.90832 -0.00285 0.00000 -0.01168 -0.01167 2.89665 R9 2.10937 -0.01133 0.00000 -0.03467 -0.03467 2.07470 R10 2.10956 -0.01316 0.00000 -0.04030 -0.04030 2.06926 R11 2.91945 -0.01010 0.00000 -0.03775 -0.03775 2.88170 R12 2.10861 -0.01426 0.00000 -0.04361 -0.04361 2.06501 R13 3.72949 0.00166 0.00000 0.01048 0.01048 3.73997 R14 2.90832 -0.00285 0.00000 -0.01168 -0.01167 2.89665 R15 2.10861 -0.01426 0.00000 -0.04361 -0.04361 2.06501 R16 3.72949 0.00166 0.00000 0.01048 0.01048 3.73997 R17 2.10956 -0.01316 0.00000 -0.04030 -0.04030 2.06926 R18 2.10937 -0.01133 0.00000 -0.03467 -0.03467 2.07470 A1 1.92810 -0.00083 0.00000 0.00592 0.00568 1.93378 A2 1.91456 -0.00055 0.00000 -0.00887 -0.00879 1.90576 A3 1.91791 0.00199 0.00000 0.01843 0.01852 1.93643 A4 1.91237 0.00075 0.00000 0.00018 0.00024 1.91261 A5 1.92020 -0.00069 0.00000 -0.00649 -0.00656 1.91364 A6 1.86983 -0.00067 0.00000 -0.00972 -0.00973 1.86010 A7 1.92810 -0.00083 0.00000 0.00592 0.00568 1.93378 A8 1.91456 -0.00055 0.00000 -0.00887 -0.00879 1.90576 A9 1.91791 0.00199 0.00000 0.01843 0.01852 1.93643 A10 1.91237 0.00075 0.00000 0.00018 0.00024 1.91261 A11 1.92020 -0.00069 0.00000 -0.00649 -0.00656 1.91364 A12 1.86983 -0.00067 0.00000 -0.00972 -0.00973 1.86010 A13 1.94298 -0.00093 0.00000 -0.00313 -0.00305 1.93993 A14 1.89582 0.00149 0.00000 0.01952 0.01938 1.91520 A15 1.90352 0.00363 0.00000 0.03573 0.03570 1.93922 A16 1.91843 -0.00088 0.00000 -0.01582 -0.01591 1.90252 A17 1.92951 -0.00254 0.00000 -0.02630 -0.02635 1.90317 A18 1.87187 -0.00065 0.00000 -0.00910 -0.01002 1.86185 A19 1.93615 0.00173 0.00000 0.00392 0.00378 1.93992 A20 1.90624 0.00168 0.00000 0.02710 0.02714 1.93337 A21 1.89515 0.00140 0.00000 0.01180 0.01181 1.90696 A22 1.92164 -0.00149 0.00000 -0.00897 -0.00921 1.91243 A23 1.96119 -0.00324 0.00000 -0.02430 -0.02429 1.93690 A24 1.84048 -0.00003 0.00000 -0.00847 -0.00896 1.83152 A25 1.93615 0.00173 0.00000 0.00392 0.00378 1.93992 A26 1.92164 -0.00149 0.00000 -0.00897 -0.00921 1.91243 A27 1.96119 -0.00324 0.00000 -0.02430 -0.02429 1.93690 A28 1.90624 0.00168 0.00000 0.02710 0.02714 1.93337 A29 1.89515 0.00140 0.00000 0.01180 0.01181 1.90696 A30 1.84048 -0.00003 0.00000 -0.00847 -0.00896 1.83152 A31 1.94298 -0.00093 0.00000 -0.00313 -0.00305 1.93993 A32 1.90352 0.00363 0.00000 0.03573 0.03570 1.93922 A33 1.89582 0.00149 0.00000 0.01952 0.01938 1.91520 A34 1.92951 -0.00254 0.00000 -0.02630 -0.02635 1.90317 A35 1.91843 -0.00088 0.00000 -0.01582 -0.01591 1.90252 A36 1.87187 -0.00065 0.00000 -0.00910 -0.01002 1.86185 D1 -1.00655 0.00026 0.00000 0.03058 0.03067 -0.97588 D2 1.10339 0.00031 0.00000 0.02884 0.02888 1.13227 D3 -3.12847 0.00034 0.00000 0.02265 0.02265 -3.10581 D4 1.10339 0.00031 0.00000 0.02884 0.02888 1.13227 D5 -3.06984 0.00035 0.00000 0.02710 0.02708 -3.04276 D6 -1.01852 0.00039 0.00000 0.02091 0.02086 -0.99766 D7 -3.12847 0.00034 0.00000 0.02265 0.02265 -3.10581 D8 -1.01852 0.00039 0.00000 0.02091 0.02086 -0.99766 D9 1.03280 0.00043 0.00000 0.01472 0.01463 1.04744 D10 0.99859 -0.00063 0.00000 -0.02097 -0.02101 0.97758 D11 3.13229 -0.00197 0.00000 -0.03181 -0.03195 3.10034 D12 -1.11609 0.00008 0.00000 -0.01218 -0.01202 -1.12811 D13 -1.11266 0.00010 0.00000 -0.01384 -0.01385 -1.12651 D14 1.02104 -0.00125 0.00000 -0.02467 -0.02479 0.99625 D15 3.05584 0.00080 0.00000 -0.00505 -0.00486 3.05098 D16 3.11915 0.00087 0.00000 0.00172 0.00164 3.12079 D17 -1.03034 -0.00047 0.00000 -0.00912 -0.00930 -1.03964 D18 1.00447 0.00158 0.00000 0.01051 0.01063 1.01510 D19 0.99859 -0.00063 0.00000 -0.02097 -0.02101 0.97758 D20 -1.11609 0.00008 0.00000 -0.01218 -0.01202 -1.12811 D21 3.13229 -0.00197 0.00000 -0.03181 -0.03195 3.10034 D22 -1.11266 0.00010 0.00000 -0.01384 -0.01385 -1.12651 D23 3.05584 0.00080 0.00000 -0.00505 -0.00486 3.05098 D24 1.02104 -0.00125 0.00000 -0.02467 -0.02479 0.99625 D25 3.11915 0.00087 0.00000 0.00172 0.00164 3.12079 D26 1.00447 0.00158 0.00000 0.01051 0.01063 1.01510 D27 -1.03034 -0.00047 0.00000 -0.00912 -0.00930 -1.03964 D28 -0.96980 -0.00016 0.00000 -0.00708 -0.00709 -0.97689 D29 1.15143 0.00020 0.00000 0.00219 0.00221 1.15364 D30 -3.13314 0.00181 0.00000 0.01281 0.01292 -3.12023 D31 1.13161 0.00052 0.00000 0.00484 0.00465 1.13626 D32 -3.03035 0.00088 0.00000 0.01411 0.01395 -3.01639 D33 -1.03173 0.00248 0.00000 0.02473 0.02466 -1.00708 D34 -3.08841 -0.00238 0.00000 -0.03227 -0.03215 -3.12056 D35 -0.96718 -0.00203 0.00000 -0.02300 -0.02284 -0.99003 D36 1.03143 -0.00042 0.00000 -0.01238 -0.01214 1.01929 D37 0.94955 0.00131 0.00000 0.02556 0.02553 0.97508 D38 -1.16261 -0.00093 0.00000 -0.00508 -0.00495 -1.16757 D39 3.07470 0.00209 0.00000 0.02648 0.02637 3.10107 D40 -1.16261 -0.00093 0.00000 -0.00508 -0.00495 -1.16757 D41 3.00841 -0.00318 0.00000 -0.03571 -0.03543 2.97297 D42 0.96253 -0.00016 0.00000 -0.00415 -0.00411 0.95842 D43 3.07470 0.00209 0.00000 0.02648 0.02637 3.10107 D44 0.96253 -0.00016 0.00000 -0.00415 -0.00411 0.95842 D45 -1.08334 0.00286 0.00000 0.02741 0.02721 -1.05613 D46 -0.96980 -0.00016 0.00000 -0.00708 -0.00709 -0.97689 D47 -3.08841 -0.00238 0.00000 -0.03227 -0.03215 -3.12056 D48 1.13161 0.00052 0.00000 0.00484 0.00465 1.13626 D49 1.15143 0.00020 0.00000 0.00219 0.00221 1.15364 D50 -0.96718 -0.00203 0.00000 -0.02300 -0.02284 -0.99003 D51 -3.03035 0.00088 0.00000 0.01411 0.01395 -3.01639 D52 -3.13314 0.00181 0.00000 0.01281 0.01292 -3.12023 D53 1.03143 -0.00042 0.00000 -0.01238 -0.01214 1.01929 D54 -1.03173 0.00248 0.00000 0.02473 0.02466 -1.00708 Item Value Threshold Converged? Maximum Force 0.014264 0.000450 NO RMS Force 0.004129 0.000300 NO Maximum Displacement 0.080677 0.001800 NO RMS Displacement 0.025899 0.001200 NO Predicted change in Energy=-3.757601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020570 0.001088 0.000173 2 6 0 -0.010081 -0.017964 1.533943 3 6 0 1.431624 -0.002634 2.070568 4 6 0 2.210403 1.201629 1.529404 5 6 0 2.197442 1.225171 0.004713 6 6 0 0.763374 1.211121 -0.536451 7 1 0 0.794570 1.206880 -1.631006 8 1 0 0.259927 2.140391 -0.239223 9 1 0 2.765015 0.374046 -0.379418 10 35 0 3.140725 2.821501 -0.687251 11 1 0 1.794733 2.136387 1.913534 12 35 0 4.063737 1.145015 2.221367 13 1 0 1.947618 -0.924997 1.773340 14 1 0 1.444723 0.025994 3.165123 15 1 0 -0.552767 0.861363 1.910108 16 1 0 -0.537431 -0.899400 1.918820 17 1 0 0.432238 -0.927722 -0.375991 18 1 0 -1.047393 0.026853 -0.384703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533924 0.000000 3 C 2.528916 1.538413 0.000000 4 C 2.959237 2.533373 1.532842 0.000000 5 C 2.533373 2.959237 2.522249 1.524927 0.000000 6 C 1.538413 2.528916 2.952340 2.522249 1.532842 7 H 2.186122 3.487780 3.945936 3.463062 2.154985 8 H 2.170854 2.806336 3.361632 2.795295 2.156640 9 H 2.835960 3.393490 2.814649 2.153157 1.092754 10 Br 4.291977 4.787885 4.301433 2.898800 1.979107 11 H 3.393490 2.835960 2.175297 1.092754 2.153157 12 Br 4.787885 4.291977 2.875389 1.979107 2.898800 13 H 2.806336 2.170854 1.097883 2.156640 2.795295 14 H 3.487780 2.186122 1.095007 2.154985 3.463062 15 H 2.161286 1.099647 2.170264 2.809952 3.365492 16 H 2.181565 1.096885 2.168961 3.480885 3.956910 17 H 1.099647 2.161286 2.800038 3.365492 2.809952 18 H 1.096885 2.181565 3.489233 3.956910 3.480885 6 7 8 9 10 6 C 0.000000 7 H 1.095007 0.000000 8 H 1.097883 1.759075 0.000000 9 H 2.175297 2.478455 3.068403 0.000000 10 Br 2.875389 3.000353 2.993933 2.495187 0.000000 11 H 2.814649 3.798431 2.643863 3.050397 3.007517 12 Br 4.301433 5.052926 4.638346 3.007517 3.481754 13 H 3.361632 4.178994 4.036746 2.643863 4.638346 14 H 3.945936 4.981971 4.178994 3.798431 5.052926 15 H 2.800038 3.804495 2.629831 4.060429 4.922428 16 H 3.489233 4.337268 3.812251 4.220155 5.845129 17 H 2.170264 2.502572 3.075990 2.671415 4.635672 18 H 2.168961 2.517649 2.489435 3.828187 5.043998 11 12 13 14 15 11 H 0.000000 12 Br 2.495187 0.000000 13 H 3.068403 2.993933 0.000000 14 H 2.478455 3.000353 1.759075 0.000000 15 H 2.671415 4.635672 3.075990 2.502572 0.000000 16 H 3.828187 5.043998 2.489435 2.517649 1.760851 17 H 4.060429 4.922428 2.629831 3.804495 3.065503 18 H 4.220155 5.845129 3.812251 4.337268 2.491429 16 17 18 16 H 0.000000 17 H 2.491429 0.000000 18 H 2.534605 1.760851 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 -0.386500 -0.662456 2.958843 2 6 0 0.386500 0.662456 2.958843 3 6 0 1.244126 0.794498 1.688506 4 6 0 0.386500 0.657243 0.425476 5 6 0 -0.386500 -0.657243 0.425476 6 6 0 -1.244126 -0.794498 1.688506 7 1 0 -1.765916 -1.756858 1.663224 8 1 0 -2.018309 -0.016079 1.681345 9 1 0 0.312278 -1.492887 0.338774 10 35 0 -1.548255 -0.795965 -1.170753 11 1 0 -0.312278 1.492887 0.338774 12 35 0 1.548255 0.795965 -1.170753 13 1 0 2.018309 0.016079 1.681345 14 1 0 1.765916 1.756858 1.663224 15 1 0 -0.327255 1.497408 3.010143 16 1 0 1.026624 0.743033 3.845921 17 1 0 0.327255 -1.497408 3.010143 18 1 0 -1.026624 -0.743033 3.845921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8851612 0.8535422 0.4495442 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A symmetry. There are 85 symmetry adapted cartesian basis functions of B symmetry. There are 85 symmetry adapted basis functions of A symmetry. There are 85 symmetry adapted basis functions of B symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 933.8822012899 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= 170 RedAO= T EigKep= 5.22D-04 NBF= 85 85 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 85 85 Initial guess from the checkpoint file: "/scratch/webmo-13362/379104/Gau-4001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.732858 0.000000 0.000000 0.680381 Ang= 85.75 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (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) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=158605266. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -5378.09485799 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0063 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 0.000787995 -0.001174345 0.000228139 2 6 -0.000570911 0.001293863 -0.000228139 3 6 -0.000137848 -0.001223800 0.000875975 4 6 -0.003149600 0.001538143 -0.001190379 5 6 -0.000384615 -0.003483954 0.001190379 6 6 -0.001107820 0.000537981 -0.000875975 7 1 0.000116402 -0.000127983 0.000128090 8 1 0.000269095 -0.000046702 0.000090559 9 1 0.000580132 0.000931628 -0.000653802 10 35 0.000223669 0.001779460 -0.001713594 11 1 0.001097461 -0.000008006 0.000653802 12 35 0.001623244 -0.000762616 0.001713594 13 1 0.000104443 0.000252358 -0.000090559 14 1 -0.000045895 0.000166801 -0.000128090 15 1 0.000057627 -0.000286109 0.000438707 16 1 0.000489305 -0.000004039 -0.000279481 17 1 -0.000210942 0.000201700 -0.000438707 18 1 0.000258257 0.000415620 0.000279481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003483954 RMS 0.000991597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002140108 RMS 0.000530165 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= -3.59D-03 DEPred=-3.76D-03 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 5.0454D-01 6.4674D-01 Trust test= 9.55D-01 RLast= 2.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00474 0.00478 0.00585 0.01860 0.01940 Eigenvalues --- 0.03741 0.04112 0.04119 0.04580 0.04699 Eigenvalues --- 0.04728 0.04836 0.05455 0.05471 0.05930 Eigenvalues --- 0.06161 0.07939 0.08014 0.08050 0.08062 Eigenvalues --- 0.08216 0.08435 0.09326 0.10521 0.11994 Eigenvalues --- 0.13523 0.14900 0.15082 0.15421 0.17431 Eigenvalues --- 0.17457 0.22348 0.27191 0.27644 0.27848 Eigenvalues --- 0.28788 0.28845 0.28846 0.31582 0.31896 Eigenvalues --- 0.31939 0.31944 0.31949 0.31955 0.31962 Eigenvalues --- 0.31978 0.31990 0.31992 RFO step: Lambda=-3.43803306D-04 EMin= 4.73665926D-03 Quartic linear search produced a step of -0.01759. Iteration 1 RMS(Cart)= 0.01552881 RMS(Int)= 0.00015492 Iteration 2 RMS(Cart)= 0.00016153 RMS(Int)= 0.00001485 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001485 ClnCor: largest displacement from symmetrization is 5.43D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89870 -0.00010 0.00001 -0.00119 -0.00118 2.89752 R2 2.90718 -0.00025 -0.00013 -0.00145 -0.00158 2.90560 R3 2.07803 -0.00011 0.00055 -0.00238 -0.00184 2.07619 R4 2.07281 -0.00033 0.00066 -0.00351 -0.00285 2.06997 R5 2.90718 -0.00025 -0.00013 -0.00145 -0.00158 2.90560 R6 2.07803 -0.00011 0.00055 -0.00238 -0.00184 2.07619 R7 2.07281 -0.00033 0.00066 -0.00351 -0.00285 2.06997 R8 2.89665 0.00039 0.00021 0.00169 0.00189 2.89854 R9 2.07470 -0.00014 0.00061 -0.00273 -0.00212 2.07257 R10 2.06926 -0.00012 0.00071 -0.00305 -0.00234 2.06693 R11 2.88170 0.00186 0.00066 0.00484 0.00549 2.88719 R12 2.06501 -0.00019 0.00077 -0.00348 -0.00271 2.06229 R13 3.73997 0.00214 -0.00018 0.01461 0.01442 3.75439 R14 2.89665 0.00039 0.00021 0.00169 0.00189 2.89854 R15 2.06501 -0.00019 0.00077 -0.00348 -0.00271 2.06229 R16 3.73997 0.00214 -0.00018 0.01461 0.01442 3.75439 R17 2.06926 -0.00012 0.00071 -0.00305 -0.00234 2.06693 R18 2.07470 -0.00014 0.00061 -0.00273 -0.00212 2.07257 A1 1.93378 0.00031 -0.00010 -0.00014 -0.00025 1.93353 A2 1.90576 0.00027 0.00015 0.00662 0.00677 1.91254 A3 1.93643 -0.00021 -0.00033 -0.00279 -0.00313 1.93330 A4 1.91261 -0.00024 0.00000 0.00166 0.00164 1.91425 A5 1.91364 -0.00022 0.00012 -0.00526 -0.00515 1.90849 A6 1.86010 0.00008 0.00017 0.00002 0.00020 1.86030 A7 1.93378 0.00031 -0.00010 -0.00014 -0.00025 1.93353 A8 1.90576 0.00027 0.00015 0.00662 0.00677 1.91254 A9 1.93643 -0.00021 -0.00033 -0.00279 -0.00313 1.93330 A10 1.91261 -0.00024 0.00000 0.00166 0.00164 1.91425 A11 1.91364 -0.00022 0.00012 -0.00526 -0.00515 1.90849 A12 1.86010 0.00008 0.00017 0.00002 0.00020 1.86030 A13 1.93993 -0.00020 0.00005 0.00343 0.00347 1.94339 A14 1.91520 0.00032 -0.00034 0.00080 0.00047 1.91568 A15 1.93922 -0.00009 -0.00063 0.00244 0.00183 1.94105 A16 1.90252 -0.00019 0.00028 -0.00431 -0.00402 1.89850 A17 1.90317 0.00012 0.00046 -0.00279 -0.00233 1.90084 A18 1.86185 0.00005 0.00018 0.00012 0.00030 1.86215 A19 1.93992 -0.00028 -0.00007 0.00358 0.00345 1.94337 A20 1.93337 0.00012 -0.00048 0.00625 0.00572 1.93909 A21 1.90696 -0.00125 -0.00021 -0.01392 -0.01410 1.89285 A22 1.91243 0.00042 0.00016 0.00694 0.00706 1.91949 A23 1.93690 0.00132 0.00043 0.00400 0.00445 1.94135 A24 1.83152 -0.00033 0.00016 -0.00742 -0.00726 1.82426 A25 1.93992 -0.00028 -0.00007 0.00358 0.00345 1.94337 A26 1.91243 0.00042 0.00016 0.00694 0.00706 1.91949 A27 1.93690 0.00132 0.00043 0.00400 0.00445 1.94135 A28 1.93337 0.00012 -0.00048 0.00625 0.00572 1.93909 A29 1.90696 -0.00125 -0.00021 -0.01392 -0.01410 1.89285 A30 1.83152 -0.00033 0.00016 -0.00742 -0.00726 1.82426 A31 1.93993 -0.00020 0.00005 0.00343 0.00347 1.94339 A32 1.93922 -0.00009 -0.00063 0.00244 0.00183 1.94105 A33 1.91520 0.00032 -0.00034 0.00080 0.00047 1.91568 A34 1.90317 0.00012 0.00046 -0.00279 -0.00233 1.90084 A35 1.90252 -0.00019 0.00028 -0.00431 -0.00402 1.89850 A36 1.86185 0.00005 0.00018 0.00012 0.00030 1.86215 D1 -0.97588 -0.00016 -0.00054 -0.00448 -0.00502 -0.98090 D2 1.13227 -0.00008 -0.00051 0.00180 0.00130 1.13357 D3 -3.10581 0.00005 -0.00040 0.00422 0.00382 -3.10199 D4 1.13227 -0.00008 -0.00051 0.00180 0.00130 1.13357 D5 -3.04276 0.00000 -0.00048 0.00808 0.00761 -3.03515 D6 -0.99766 0.00013 -0.00037 0.01050 0.01014 -0.98752 D7 -3.10581 0.00005 -0.00040 0.00422 0.00382 -3.10199 D8 -0.99766 0.00013 -0.00037 0.01050 0.01014 -0.98752 D9 1.04744 0.00027 -0.00026 0.01293 0.01267 1.06010 D10 0.97758 0.00010 0.00037 -0.00024 0.00012 0.97770 D11 3.10034 0.00005 0.00056 0.00026 0.00083 3.10116 D12 -1.12811 0.00025 0.00021 0.00240 0.00261 -1.12550 D13 -1.12651 -0.00029 0.00024 -0.00949 -0.00924 -1.13576 D14 0.99625 -0.00034 0.00044 -0.00898 -0.00854 0.98771 D15 3.05098 -0.00013 0.00009 -0.00684 -0.00676 3.04422 D16 3.12079 -0.00011 -0.00003 -0.00744 -0.00747 3.11332 D17 -1.03964 -0.00016 0.00016 -0.00694 -0.00676 -1.04640 D18 1.01510 0.00004 -0.00019 -0.00480 -0.00498 1.01012 D19 0.97758 0.00010 0.00037 -0.00024 0.00012 0.97770 D20 -1.12811 0.00025 0.00021 0.00240 0.00261 -1.12550 D21 3.10034 0.00005 0.00056 0.00026 0.00083 3.10116 D22 -1.12651 -0.00029 0.00024 -0.00949 -0.00924 -1.13576 D23 3.05098 -0.00013 0.00009 -0.00684 -0.00676 3.04422 D24 0.99625 -0.00034 0.00044 -0.00898 -0.00854 0.98771 D25 3.12079 -0.00011 -0.00003 -0.00744 -0.00747 3.11332 D26 1.01510 0.00004 -0.00019 -0.00480 -0.00498 1.01012 D27 -1.03964 -0.00016 0.00016 -0.00694 -0.00676 -1.04640 D28 -0.97689 -0.00013 0.00012 0.01172 0.01184 -0.96505 D29 1.15364 0.00029 -0.00004 0.02738 0.02735 1.18099 D30 -3.12023 -0.00076 -0.00023 0.01383 0.01360 -3.10662 D31 1.13626 0.00001 -0.00008 0.01206 0.01197 1.14823 D32 -3.01639 0.00044 -0.00025 0.02772 0.02748 -2.98892 D33 -1.00708 -0.00061 -0.00043 0.01417 0.01373 -0.99334 D34 -3.12056 0.00003 0.00057 0.00828 0.00885 -3.11171 D35 -0.99003 0.00046 0.00040 0.02394 0.02435 -0.96568 D36 1.01929 -0.00059 0.00021 0.01039 0.01061 1.02990 D37 0.97508 0.00032 -0.00045 -0.01842 -0.01885 0.95622 D38 -1.16757 0.00007 0.00009 -0.03352 -0.03343 -1.20100 D39 3.10107 -0.00055 -0.00046 -0.03093 -0.03139 3.06968 D40 -1.16757 0.00007 0.00009 -0.03352 -0.03343 -1.20100 D41 2.97297 -0.00019 0.00062 -0.04862 -0.04801 2.92496 D42 0.95842 -0.00080 0.00007 -0.04602 -0.04597 0.91246 D43 3.10107 -0.00055 -0.00046 -0.03093 -0.03139 3.06968 D44 0.95842 -0.00080 0.00007 -0.04602 -0.04597 0.91246 D45 -1.05613 -0.00142 -0.00048 -0.04343 -0.04392 -1.10005 D46 -0.97689 -0.00013 0.00012 0.01172 0.01184 -0.96505 D47 -3.12056 0.00003 0.00057 0.00828 0.00885 -3.11171 D48 1.13626 0.00001 -0.00008 0.01206 0.01197 1.14823 D49 1.15364 0.00029 -0.00004 0.02738 0.02735 1.18099 D50 -0.99003 0.00046 0.00040 0.02394 0.02435 -0.96568 D51 -3.01639 0.00044 -0.00025 0.02772 0.02748 -2.98892 D52 -3.12023 -0.00076 -0.00023 0.01383 0.01360 -3.10662 D53 1.01929 -0.00059 0.00021 0.01039 0.01061 1.02990 D54 -1.00708 -0.00061 -0.00043 0.01417 0.01373 -0.99334 Item Value Threshold Converged? Maximum Force 0.002140 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.085579 0.001800 NO RMS Displacement 0.015547 0.001200 NO Predicted change in Energy=-1.770198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018759 -0.004408 0.000426 2 6 0 -0.013757 -0.013494 1.533691 3 6 0 1.425424 0.001721 2.074680 4 6 0 2.213750 1.199803 1.530794 5 6 0 2.197689 1.228975 0.003323 6 6 0 0.763739 1.203552 -0.540563 7 1 0 0.799357 1.194682 -1.633717 8 1 0 0.259196 2.132797 -0.249322 9 1 0 2.782545 0.396579 -0.391688 10 35 0 3.106382 2.851919 -0.694865 11 1 0 1.823149 2.139149 1.925805 12 35 0 4.071075 1.099729 2.228981 13 1 0 1.940810 -0.921553 1.783439 14 1 0 1.436976 0.036562 3.167834 15 1 0 -0.559324 0.863252 1.908871 16 1 0 -0.536845 -0.895575 1.918617 17 1 0 0.430328 -0.934272 -0.374754 18 1 0 -1.043848 0.025303 -0.384500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533301 0.000000 3 C 2.527495 1.537576 0.000000 4 C 2.962473 2.536510 1.533842 0.000000 5 C 2.536510 2.962473 2.528451 1.527833 0.000000 6 C 1.537576 2.527495 2.953256 2.528451 1.533842 7 H 2.185761 3.486161 3.945544 3.466217 2.153232 8 H 2.169626 2.803606 3.361927 2.803493 2.153712 9 H 2.856895 3.419729 2.842650 2.159776 1.091318 10 Br 4.290518 4.786682 4.315046 2.912016 1.986740 11 H 3.419729 2.856895 2.179208 1.091318 2.159776 12 Br 4.786682 4.290518 2.868606 1.986740 2.912016 13 H 2.803606 2.169626 1.096759 2.153712 2.803493 14 H 3.486161 2.185761 1.093770 2.153232 3.466217 15 H 2.164996 1.098675 2.170011 2.818891 3.371347 16 H 2.177625 1.095379 2.163330 3.479481 3.957239 17 H 1.098675 2.164996 2.804644 3.371347 2.818891 18 H 1.095379 2.177625 3.485028 3.957239 3.479481 6 7 8 9 10 6 C 0.000000 7 H 1.093770 0.000000 8 H 1.096759 1.757379 0.000000 9 H 2.179208 2.472375 3.066270 0.000000 10 Br 2.868606 2.991696 2.970204 2.495092 0.000000 11 H 2.842650 3.822350 2.679023 3.054139 3.003770 12 Br 4.315046 5.062963 4.662578 3.003770 3.542553 13 H 3.361927 4.178315 4.035963 2.679023 4.662578 14 H 3.945544 4.980229 4.178315 3.822350 5.062963 15 H 2.804644 3.808646 2.634296 4.083925 4.916466 16 H 3.485028 4.332861 3.808501 4.245647 5.843552 17 H 2.170011 2.500723 3.074400 2.702661 4.647471 18 H 2.163330 2.515033 2.481477 3.844370 5.030953 11 12 13 14 15 11 H 0.000000 12 Br 2.495092 0.000000 13 H 3.066270 2.970204 0.000000 14 H 2.472375 2.991696 1.757379 0.000000 15 H 2.702661 4.647471 3.074400 2.500723 0.000000 16 H 3.844370 5.030953 2.481477 2.515033 1.758998 17 H 4.083925 4.916466 2.634296 3.808646 3.070089 18 H 4.245647 5.843552 3.808501 4.332861 2.489271 16 17 18 16 H 0.000000 17 H 2.489271 0.000000 18 H 2.531682 1.758998 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 0.005752 -0.766629 2.950670 2 6 0 -0.005752 0.766629 2.950670 3 6 0 0.667245 1.317275 1.682599 4 6 0 0.005752 0.763895 0.414187 5 6 0 -0.005752 -0.763895 0.414187 6 6 0 -0.667245 -1.317275 1.682599 7 1 0 -0.626702 -2.409962 1.655676 8 1 0 -1.728657 -1.041150 1.676410 9 1 0 1.011041 -1.144438 0.303312 10 35 0 -0.979141 -1.476043 -1.164577 11 1 0 -1.011041 1.144438 0.303312 12 35 0 0.979141 1.476043 -1.164577 13 1 0 1.728657 1.041150 1.676410 14 1 0 0.626702 2.409962 1.655676 15 1 0 -1.042162 1.127058 3.005738 16 1 0 0.509128 1.158940 3.834325 17 1 0 1.042162 -1.127058 3.005738 18 1 0 -0.509128 -1.158940 3.834325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8908311 0.8298120 0.4449048 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A symmetry. There are 85 symmetry adapted cartesian basis functions of B symmetry. There are 85 symmetry adapted basis functions of A symmetry. There are 85 symmetry adapted basis functions of B symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 929.9307121197 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= 170 RedAO= T EigKep= 5.23D-04 NBF= 85 85 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 85 85 Initial guess from the checkpoint file: "/scratch/webmo-13362/379104/Gau-4001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966947 0.000000 0.000000 -0.254976 Ang= -29.54 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=158605266. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -5378.09507932 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0063 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 0.000354281 0.000337311 0.000173312 2 6 0.000474487 0.000118978 -0.000173312 3 6 -0.000066439 0.000007938 -0.000536346 4 6 -0.001059281 0.000201111 -0.001596483 5 6 -0.000396543 -0.001002635 0.001596483 6 6 -0.000028822 -0.000060386 0.000536346 7 1 0.000055445 -0.000146874 -0.000619758 8 1 -0.000293552 0.000360354 0.000198999 9 1 0.000571987 -0.000134856 -0.000318473 10 35 0.000629995 0.000302385 0.000240695 11 1 0.000191934 0.000555443 0.000318473 12 35 0.000592420 0.000370633 -0.000240695 13 1 0.000147512 -0.000440759 -0.000198999 14 1 -0.000094457 0.000125395 0.000619758 15 1 -0.000206574 0.000329322 -0.000000143 16 1 -0.000313045 -0.000662421 0.000201636 17 1 0.000167804 -0.000350667 0.000000143 18 1 -0.000727150 0.000089727 -0.000201636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596483 RMS 0.000496609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001579596 RMS 0.000309221 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= -2.21D-04 DEPred=-1.77D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 8.4853D-01 4.4049D-01 Trust test= 1.25D+00 RLast= 1.47D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00471 0.00513 0.00556 0.01822 0.01950 Eigenvalues --- 0.03716 0.04096 0.04157 0.04239 0.04674 Eigenvalues --- 0.04708 0.04838 0.05300 0.05454 0.05866 Eigenvalues --- 0.06233 0.08012 0.08016 0.08082 0.08101 Eigenvalues --- 0.08262 0.08485 0.09393 0.10940 0.11995 Eigenvalues --- 0.13622 0.14339 0.15082 0.15454 0.17412 Eigenvalues --- 0.18646 0.22343 0.27440 0.27643 0.28351 Eigenvalues --- 0.28833 0.28846 0.30257 0.31896 0.31939 Eigenvalues --- 0.31939 0.31949 0.31949 0.31962 0.31972 Eigenvalues --- 0.31979 0.31990 0.34671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.12599943D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86301 0.13699 Iteration 1 RMS(Cart)= 0.00433752 RMS(Int)= 0.00000866 Iteration 2 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 ClnCor: largest displacement from symmetrization is 2.85D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89752 -0.00005 0.00016 0.00042 0.00058 2.89810 R2 2.90560 0.00005 0.00022 0.00030 0.00052 2.90612 R3 2.07619 0.00036 0.00025 0.00058 0.00084 2.07703 R4 2.06997 0.00075 0.00039 0.00139 0.00178 2.07175 R5 2.90560 0.00005 0.00022 0.00030 0.00052 2.90612 R6 2.07619 0.00036 0.00025 0.00058 0.00084 2.07703 R7 2.06997 0.00075 0.00039 0.00139 0.00178 2.07175 R8 2.89854 0.00040 -0.00026 0.00112 0.00086 2.89940 R9 2.07257 0.00050 0.00029 0.00088 0.00117 2.07374 R10 2.06693 0.00062 0.00032 0.00117 0.00149 2.06842 R11 2.88719 -0.00158 -0.00075 -0.00416 -0.00491 2.88228 R12 2.06229 0.00052 0.00037 0.00082 0.00119 2.06348 R13 3.75439 0.00045 -0.00198 0.00641 0.00444 3.75883 R14 2.89854 0.00040 -0.00026 0.00112 0.00086 2.89940 R15 2.06229 0.00052 0.00037 0.00082 0.00119 2.06348 R16 3.75439 0.00045 -0.00198 0.00641 0.00444 3.75883 R17 2.06693 0.00062 0.00032 0.00117 0.00149 2.06842 R18 2.07257 0.00050 0.00029 0.00088 0.00117 2.07374 A1 1.93353 -0.00016 0.00003 0.00118 0.00121 1.93474 A2 1.91254 -0.00004 -0.00093 0.00044 -0.00049 1.91205 A3 1.93330 0.00003 0.00043 -0.00124 -0.00080 1.93249 A4 1.91425 0.00007 -0.00023 0.00034 0.00012 1.91437 A5 1.90849 0.00009 0.00071 -0.00127 -0.00057 1.90792 A6 1.86030 0.00002 -0.00003 0.00053 0.00050 1.86080 A7 1.93353 -0.00016 0.00003 0.00118 0.00121 1.93474 A8 1.91254 -0.00004 -0.00093 0.00044 -0.00049 1.91205 A9 1.93330 0.00003 0.00043 -0.00124 -0.00080 1.93249 A10 1.91425 0.00007 -0.00023 0.00034 0.00012 1.91437 A11 1.90849 0.00009 0.00071 -0.00127 -0.00057 1.90792 A12 1.86030 0.00002 -0.00003 0.00053 0.00050 1.86080 A13 1.94339 0.00006 -0.00047 -0.00009 -0.00057 1.94282 A14 1.91568 -0.00010 -0.00006 -0.00005 -0.00012 1.91556 A15 1.94105 -0.00004 -0.00025 -0.00024 -0.00049 1.94055 A16 1.89850 0.00003 0.00055 -0.00030 0.00025 1.89875 A17 1.90084 -0.00002 0.00032 -0.00049 -0.00017 1.90067 A18 1.86215 0.00007 -0.00004 0.00122 0.00118 1.86333 A19 1.94337 0.00001 -0.00047 -0.00087 -0.00135 1.94203 A20 1.93909 0.00013 -0.00078 0.00439 0.00361 1.94270 A21 1.89285 0.00058 0.00193 -0.00002 0.00190 1.89476 A22 1.91949 0.00015 -0.00097 0.00397 0.00301 1.92250 A23 1.94135 -0.00073 -0.00061 -0.00317 -0.00377 1.93757 A24 1.82426 -0.00017 0.00099 -0.00453 -0.00354 1.82072 A25 1.94337 0.00001 -0.00047 -0.00087 -0.00135 1.94203 A26 1.91949 0.00015 -0.00097 0.00397 0.00301 1.92250 A27 1.94135 -0.00073 -0.00061 -0.00317 -0.00377 1.93757 A28 1.93909 0.00013 -0.00078 0.00439 0.00361 1.94270 A29 1.89285 0.00058 0.00193 -0.00002 0.00190 1.89476 A30 1.82426 -0.00017 0.00099 -0.00453 -0.00354 1.82072 A31 1.94339 0.00006 -0.00047 -0.00009 -0.00057 1.94282 A32 1.94105 -0.00004 -0.00025 -0.00024 -0.00049 1.94055 A33 1.91568 -0.00010 -0.00006 -0.00005 -0.00012 1.91556 A34 1.90084 -0.00002 0.00032 -0.00049 -0.00017 1.90067 A35 1.89850 0.00003 0.00055 -0.00030 0.00025 1.89875 A36 1.86215 0.00007 -0.00004 0.00122 0.00118 1.86333 D1 -0.98090 0.00009 0.00069 0.00570 0.00639 -0.97452 D2 1.13357 0.00004 -0.00018 0.00717 0.00699 1.14056 D3 -3.10199 0.00006 -0.00052 0.00735 0.00683 -3.09517 D4 1.13357 0.00004 -0.00018 0.00717 0.00699 1.14056 D5 -3.03515 0.00000 -0.00104 0.00864 0.00760 -3.02755 D6 -0.98752 0.00002 -0.00139 0.00882 0.00743 -0.98009 D7 -3.10199 0.00006 -0.00052 0.00735 0.00683 -3.09517 D8 -0.98752 0.00002 -0.00139 0.00882 0.00743 -0.98009 D9 1.06010 0.00004 -0.00174 0.00900 0.00726 1.06737 D10 0.97770 -0.00003 -0.00002 -0.00322 -0.00324 0.97446 D11 3.10116 -0.00004 -0.00011 -0.00409 -0.00420 3.09696 D12 -1.12550 -0.00004 -0.00036 -0.00275 -0.00311 -1.12862 D13 -1.13576 0.00008 0.00127 -0.00476 -0.00349 -1.13925 D14 0.98771 0.00006 0.00117 -0.00562 -0.00445 0.98326 D15 3.04422 0.00006 0.00093 -0.00429 -0.00336 3.04086 D16 3.11332 -0.00003 0.00102 -0.00485 -0.00383 3.10949 D17 -1.04640 -0.00005 0.00093 -0.00572 -0.00479 -1.05120 D18 1.01012 -0.00005 0.00068 -0.00439 -0.00371 1.00641 D19 0.97770 -0.00003 -0.00002 -0.00322 -0.00324 0.97446 D20 -1.12550 -0.00004 -0.00036 -0.00275 -0.00311 -1.12862 D21 3.10116 -0.00004 -0.00011 -0.00409 -0.00420 3.09696 D22 -1.13576 0.00008 0.00127 -0.00476 -0.00349 -1.13925 D23 3.04422 0.00006 0.00093 -0.00429 -0.00336 3.04086 D24 0.98771 0.00006 0.00117 -0.00562 -0.00445 0.98326 D25 3.11332 -0.00003 0.00102 -0.00485 -0.00383 3.10949 D26 1.01012 -0.00005 0.00068 -0.00439 -0.00371 1.00641 D27 -1.04640 -0.00005 0.00093 -0.00572 -0.00479 -1.05120 D28 -0.96505 -0.00024 -0.00162 -0.00288 -0.00450 -0.96955 D29 1.18099 0.00006 -0.00375 0.00476 0.00101 1.18200 D30 -3.10662 0.00027 -0.00186 0.00167 -0.00019 -3.10681 D31 1.14823 -0.00030 -0.00164 -0.00320 -0.00484 1.14340 D32 -2.98892 0.00000 -0.00376 0.00444 0.00067 -2.98825 D33 -0.99334 0.00021 -0.00188 0.00135 -0.00053 -0.99387 D34 -3.11171 -0.00021 -0.00121 -0.00217 -0.00339 -3.11510 D35 -0.96568 0.00009 -0.00334 0.00546 0.00212 -0.96356 D36 1.02990 0.00029 -0.00145 0.00238 0.00093 1.03082 D37 0.95622 0.00015 0.00258 0.00564 0.00822 0.96444 D38 -1.20100 -0.00014 0.00458 -0.00219 0.00239 -1.19861 D39 3.06968 0.00040 0.00430 0.00282 0.00712 3.07680 D40 -1.20100 -0.00014 0.00458 -0.00219 0.00239 -1.19861 D41 2.92496 -0.00042 0.00658 -0.01002 -0.00344 2.92153 D42 0.91246 0.00012 0.00630 -0.00501 0.00129 0.91375 D43 3.06968 0.00040 0.00430 0.00282 0.00712 3.07680 D44 0.91246 0.00012 0.00630 -0.00501 0.00129 0.91375 D45 -1.10005 0.00066 0.00602 0.00000 0.00602 -1.09402 D46 -0.96505 -0.00024 -0.00162 -0.00288 -0.00450 -0.96955 D47 -3.11171 -0.00021 -0.00121 -0.00217 -0.00339 -3.11510 D48 1.14823 -0.00030 -0.00164 -0.00320 -0.00484 1.14340 D49 1.18099 0.00006 -0.00375 0.00476 0.00101 1.18200 D50 -0.96568 0.00009 -0.00334 0.00546 0.00212 -0.96356 D51 -2.98892 0.00000 -0.00376 0.00444 0.00067 -2.98825 D52 -3.10662 0.00027 -0.00186 0.00167 -0.00019 -3.10681 D53 1.02990 0.00029 -0.00145 0.00238 0.00093 1.03082 D54 -0.99334 0.00021 -0.00188 0.00135 -0.00053 -0.99387 Item Value Threshold Converged? Maximum Force 0.001580 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.019334 0.001800 NO RMS Displacement 0.004339 0.001200 NO Predicted change in Energy=-2.631356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021340 -0.002902 0.000293 2 6 0 -0.013864 -0.016480 1.533824 3 6 0 1.425723 0.001722 2.074417 4 6 0 2.210944 1.201982 1.529559 5 6 0 2.198029 1.225439 0.004557 6 6 0 0.763899 1.203806 -0.540300 7 1 0 0.800334 1.194149 -1.634209 8 1 0 0.260882 2.134468 -0.248616 9 1 0 2.784794 0.393085 -0.389447 10 35 0 3.115482 2.847166 -0.691682 11 1 0 1.821399 2.142918 1.923564 12 35 0 4.071925 1.109960 2.225799 13 1 0 1.943124 -0.921022 1.782733 14 1 0 1.437048 0.037672 3.168326 15 1 0 -0.562477 0.857587 1.912093 16 1 0 -0.533743 -0.902606 1.916480 17 1 0 0.423855 -0.933908 -0.377976 18 1 0 -1.048130 0.031684 -0.382363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533609 0.000000 3 C 2.529032 1.537850 0.000000 4 C 2.962008 2.536619 1.534296 0.000000 5 C 2.536619 2.962008 2.525521 1.525237 0.000000 6 C 1.537850 2.529032 2.952924 2.525521 1.534296 7 H 2.186247 3.487833 3.945492 3.464003 2.154086 8 H 2.170243 2.806983 3.361837 2.798961 2.154755 9 H 2.860610 3.420409 2.840926 2.160139 1.091946 10 Br 4.294341 4.790214 4.313136 2.908391 1.989087 11 H 3.420409 2.860610 2.182668 1.091946 2.160139 12 Br 4.790214 4.294341 2.872889 1.989087 2.908391 13 H 2.806983 2.170243 1.097378 2.154755 2.798961 14 H 3.487833 2.186247 1.094559 2.154086 3.464003 15 H 2.165237 1.099117 2.170667 2.820781 3.375559 16 H 2.178026 1.096321 2.163854 3.480274 3.955579 17 H 1.099117 2.165237 2.809515 3.375559 2.820781 18 H 1.096321 2.178026 3.486634 3.955579 3.480274 6 7 8 9 10 6 C 0.000000 7 H 1.094559 0.000000 8 H 1.097378 1.759283 0.000000 9 H 2.182668 2.475726 3.069590 0.000000 10 Br 2.872889 2.996787 2.975397 2.494637 0.000000 11 H 2.840926 3.821058 2.674631 3.056151 3.001687 12 Br 4.313136 5.060638 4.657939 3.001687 3.527657 13 H 3.361837 4.177968 4.036377 2.674631 4.657939 14 H 3.945492 4.980682 4.177968 3.821058 5.060638 15 H 2.809515 3.814025 2.641403 4.088652 4.925998 16 H 3.486634 4.333998 3.813514 4.243678 5.846379 17 H 2.170667 2.499697 3.075423 2.708334 4.651858 18 H 2.163854 2.516995 2.480545 3.849931 5.035701 11 12 13 14 15 11 H 0.000000 12 Br 2.494637 0.000000 13 H 3.069590 2.975397 0.000000 14 H 2.475726 2.996787 1.759283 0.000000 15 H 2.708334 4.651858 3.075423 2.499697 0.000000 16 H 3.849931 5.035701 2.480545 2.516995 1.760434 17 H 4.088652 4.925998 2.641403 3.814025 3.070297 18 H 4.243678 5.846379 3.813514 4.333998 2.486464 16 17 18 16 H 0.000000 17 H 2.486464 0.000000 18 H 2.534200 1.760434 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 -0.616253 -0.456313 2.955302 2 6 0 0.616253 0.456313 2.955302 3 6 0 1.456608 0.241315 1.685435 4 6 0 0.616253 0.449243 0.418693 5 6 0 -0.616253 -0.449243 0.418693 6 6 0 -1.456608 -0.241315 1.685435 7 1 0 -2.313418 -0.921898 1.658175 8 1 0 -1.862041 0.778388 1.677225 9 1 0 -0.320013 -1.494191 0.306125 10 35 0 -1.761581 -0.089010 -1.167158 11 1 0 0.320013 1.494191 0.306125 12 35 0 1.761581 0.089010 -1.167158 13 1 0 1.862041 -0.778388 1.677225 14 1 0 2.313418 0.921898 1.658175 15 1 0 0.296521 1.506239 3.014331 16 1 0 1.238442 0.267965 3.838097 17 1 0 -0.296521 -1.506239 3.014331 18 1 0 -1.238442 -0.267965 3.838097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8877506 0.8355633 0.4456856 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A symmetry. There are 85 symmetry adapted cartesian basis functions of B symmetry. There are 85 symmetry adapted basis functions of A symmetry. There are 85 symmetry adapted basis functions of B symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 930.4151239853 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= 170 RedAO= T EigKep= 5.23D-04 NBF= 85 85 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 85 85 Initial guess from the checkpoint file: "/scratch/webmo-13362/379104/Gau-4001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.892605 0.000000 0.000000 0.450840 Ang= 53.60 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (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) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=158605266. 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) = -5378.09504522 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0063 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 0.000092523 -0.000000664 0.000321944 2 6 0.000048918 0.000078536 -0.000321944 3 6 0.000128004 0.000176415 0.000249205 4 6 -0.000157888 -0.000051347 -0.000804267 5 6 -0.000127823 -0.000105955 0.000804267 6 6 0.000217523 0.000013820 -0.000249205 7 1 -0.000077525 -0.000007378 -0.000163296 8 1 -0.000013611 0.000055374 0.000048516 9 1 -0.000057528 0.000004976 0.000019689 10 35 0.000102043 0.000044850 -0.000049623 11 1 -0.000026560 -0.000051272 -0.000019689 12 35 0.000092469 0.000062241 0.000049623 13 1 0.000039511 -0.000041114 -0.000048516 14 1 -0.000047693 -0.000061562 0.000163296 15 1 -0.000041465 0.000094508 -0.000042839 16 1 -0.000091827 -0.000103723 -0.000006302 17 1 0.000057684 -0.000085578 0.000042839 18 1 -0.000136753 -0.000022125 0.000006302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804267 RMS 0.000190991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578569 RMS 0.000083592 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= 3.41D-05 DEPred=-2.63D-05 R=-1.30D+00 Trust test=-1.30D+00 RLast= 3.57D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00471 0.00501 0.00595 0.01806 0.01949 Eigenvalues --- 0.03719 0.04096 0.04111 0.04191 0.04669 Eigenvalues --- 0.04811 0.04841 0.05242 0.05454 0.05894 Eigenvalues --- 0.06218 0.08019 0.08022 0.08074 0.08103 Eigenvalues --- 0.08309 0.08489 0.09400 0.10657 0.12000 Eigenvalues --- 0.13004 0.14247 0.15082 0.15434 0.17403 Eigenvalues --- 0.19720 0.22332 0.27643 0.27710 0.28206 Eigenvalues --- 0.28538 0.28845 0.28872 0.31814 0.31896 Eigenvalues --- 0.31939 0.31945 0.31949 0.31950 0.31962 Eigenvalues --- 0.31980 0.31990 0.33547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.85162550D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08527 -0.11554 0.03027 Iteration 1 RMS(Cart)= 0.00155293 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 ClnCor: largest displacement from symmetrization is 9.99D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89810 -0.00024 0.00009 -0.00084 -0.00076 2.89734 R2 2.90612 0.00010 0.00009 0.00039 0.00048 2.90660 R3 2.07703 0.00007 0.00013 0.00012 0.00025 2.07728 R4 2.07175 0.00013 0.00024 0.00025 0.00048 2.07223 R5 2.90612 0.00010 0.00009 0.00039 0.00048 2.90660 R6 2.07703 0.00007 0.00013 0.00012 0.00025 2.07728 R7 2.07175 0.00013 0.00024 0.00025 0.00048 2.07223 R8 2.89940 -0.00001 0.00002 -0.00007 -0.00005 2.89935 R9 2.07374 0.00009 0.00016 0.00017 0.00033 2.07408 R10 2.06842 0.00015 0.00020 0.00035 0.00055 2.06896 R11 2.88228 -0.00058 -0.00058 -0.00188 -0.00246 2.87982 R12 2.06348 -0.00005 0.00018 -0.00035 -0.00017 2.06331 R13 3.75883 0.00011 -0.00006 0.00148 0.00142 3.76025 R14 2.89940 -0.00001 0.00002 -0.00007 -0.00005 2.89935 R15 2.06348 -0.00005 0.00018 -0.00035 -0.00017 2.06331 R16 3.75883 0.00011 -0.00006 0.00148 0.00142 3.76025 R17 2.06842 0.00015 0.00020 0.00035 0.00055 2.06896 R18 2.07374 0.00009 0.00016 0.00017 0.00033 2.07408 A1 1.93474 0.00002 0.00011 0.00043 0.00054 1.93528 A2 1.91205 -0.00004 -0.00025 -0.00011 -0.00035 1.91169 A3 1.93249 -0.00004 0.00003 -0.00080 -0.00078 1.93172 A4 1.91437 0.00003 -0.00004 0.00015 0.00012 1.91449 A5 1.90792 0.00000 0.00011 0.00008 0.00019 1.90811 A6 1.86080 0.00002 0.00004 0.00024 0.00028 1.86108 A7 1.93474 0.00002 0.00011 0.00043 0.00054 1.93528 A8 1.91205 -0.00004 -0.00025 -0.00011 -0.00035 1.91169 A9 1.93249 -0.00004 0.00003 -0.00080 -0.00078 1.93172 A10 1.91437 0.00003 -0.00004 0.00015 0.00012 1.91449 A11 1.90792 0.00000 0.00011 0.00008 0.00019 1.90811 A12 1.86080 0.00002 0.00004 0.00024 0.00028 1.86108 A13 1.94282 -0.00012 -0.00015 -0.00125 -0.00141 1.94142 A14 1.91556 0.00001 -0.00002 -0.00026 -0.00029 1.91527 A15 1.94055 0.00002 -0.00010 0.00059 0.00049 1.94105 A16 1.89875 -0.00002 0.00014 -0.00078 -0.00064 1.89811 A17 1.90067 0.00013 0.00006 0.00159 0.00165 1.90232 A18 1.86333 -0.00002 0.00009 0.00015 0.00025 1.86358 A19 1.94203 0.00011 -0.00022 0.00049 0.00027 1.94229 A20 1.94270 -0.00002 0.00013 -0.00039 -0.00025 1.94245 A21 1.89476 -0.00004 0.00059 -0.00038 0.00020 1.89496 A22 1.92250 -0.00004 0.00004 0.00025 0.00029 1.92279 A23 1.93757 -0.00003 -0.00046 0.00049 0.00003 1.93761 A24 1.82072 0.00001 -0.00008 -0.00051 -0.00060 1.82012 A25 1.94203 0.00011 -0.00022 0.00049 0.00027 1.94229 A26 1.92250 -0.00004 0.00004 0.00025 0.00029 1.92279 A27 1.93757 -0.00003 -0.00046 0.00049 0.00003 1.93761 A28 1.94270 -0.00002 0.00013 -0.00039 -0.00025 1.94245 A29 1.89476 -0.00004 0.00059 -0.00038 0.00020 1.89496 A30 1.82072 0.00001 -0.00008 -0.00051 -0.00060 1.82012 A31 1.94282 -0.00012 -0.00015 -0.00125 -0.00141 1.94142 A32 1.94055 0.00002 -0.00010 0.00059 0.00049 1.94105 A33 1.91556 0.00001 -0.00002 -0.00026 -0.00029 1.91527 A34 1.90067 0.00013 0.00006 0.00159 0.00165 1.90232 A35 1.89875 -0.00002 0.00014 -0.00078 -0.00064 1.89811 A36 1.86333 -0.00002 0.00009 0.00015 0.00025 1.86358 D1 -0.97452 -0.00004 0.00070 -0.00042 0.00027 -0.97424 D2 1.14056 -0.00002 0.00056 -0.00002 0.00053 1.14109 D3 -3.09517 -0.00004 0.00047 -0.00027 0.00020 -3.09497 D4 1.14056 -0.00002 0.00056 -0.00002 0.00053 1.14109 D5 -3.02755 0.00001 0.00042 0.00038 0.00079 -3.02676 D6 -0.98009 -0.00001 0.00033 0.00013 0.00046 -0.97963 D7 -3.09517 -0.00004 0.00047 -0.00027 0.00020 -3.09497 D8 -0.98009 -0.00001 0.00033 0.00013 0.00046 -0.97963 D9 1.06737 -0.00003 0.00024 -0.00011 0.00012 1.06749 D10 0.97446 -0.00006 -0.00028 -0.00029 -0.00057 0.97389 D11 3.09696 0.00004 -0.00038 0.00129 0.00091 3.09787 D12 -1.12862 0.00003 -0.00034 0.00168 0.00133 -1.12728 D13 -1.13925 -0.00005 -0.00002 -0.00053 -0.00055 -1.13980 D14 0.98326 0.00005 -0.00012 0.00105 0.00093 0.98418 D15 3.04086 0.00004 -0.00008 0.00143 0.00135 3.04221 D16 3.10949 -0.00009 -0.00010 -0.00096 -0.00106 3.10843 D17 -1.05120 0.00000 -0.00020 0.00062 0.00041 -1.05078 D18 1.00641 0.00000 -0.00017 0.00100 0.00084 1.00725 D19 0.97446 -0.00006 -0.00028 -0.00029 -0.00057 0.97389 D20 -1.12862 0.00003 -0.00034 0.00168 0.00133 -1.12728 D21 3.09696 0.00004 -0.00038 0.00129 0.00091 3.09787 D22 -1.13925 -0.00005 -0.00002 -0.00053 -0.00055 -1.13980 D23 3.04086 0.00004 -0.00008 0.00143 0.00135 3.04221 D24 0.98326 0.00005 -0.00012 0.00105 0.00093 0.98418 D25 3.10949 -0.00009 -0.00010 -0.00096 -0.00106 3.10843 D26 1.00641 0.00000 -0.00017 0.00100 0.00084 1.00725 D27 -1.05120 0.00000 -0.00020 0.00062 0.00041 -1.05078 D28 -0.96955 0.00004 -0.00074 -0.00026 -0.00100 -0.97055 D29 1.18200 0.00006 -0.00074 0.00013 -0.00062 1.18138 D30 -3.10681 0.00004 -0.00043 -0.00093 -0.00136 -3.10817 D31 1.14340 -0.00003 -0.00077 -0.00189 -0.00267 1.14073 D32 -2.98825 -0.00001 -0.00077 -0.00151 -0.00228 -2.99053 D33 -0.99387 -0.00003 -0.00046 -0.00256 -0.00302 -0.99689 D34 -3.11510 0.00001 -0.00056 -0.00127 -0.00183 -3.11692 D35 -0.96356 0.00002 -0.00056 -0.00088 -0.00144 -0.96499 D36 1.03082 0.00000 -0.00024 -0.00194 -0.00218 1.02864 D37 0.96444 0.00006 0.00127 0.00149 0.00276 0.96720 D38 -1.19861 0.00004 0.00122 0.00148 0.00269 -1.19592 D39 3.07680 0.00007 0.00156 0.00167 0.00323 3.08003 D40 -1.19861 0.00004 0.00122 0.00148 0.00269 -1.19592 D41 2.92153 0.00001 0.00116 0.00146 0.00262 2.92415 D42 0.91375 0.00005 0.00150 0.00166 0.00316 0.91691 D43 3.07680 0.00007 0.00156 0.00167 0.00323 3.08003 D44 0.91375 0.00005 0.00150 0.00166 0.00316 0.91691 D45 -1.09402 0.00008 0.00184 0.00185 0.00369 -1.09033 D46 -0.96955 0.00004 -0.00074 -0.00026 -0.00100 -0.97055 D47 -3.11510 0.00001 -0.00056 -0.00127 -0.00183 -3.11692 D48 1.14340 -0.00003 -0.00077 -0.00189 -0.00267 1.14073 D49 1.18200 0.00006 -0.00074 0.00013 -0.00062 1.18138 D50 -0.96356 0.00002 -0.00056 -0.00088 -0.00144 -0.96499 D51 -2.98825 -0.00001 -0.00077 -0.00151 -0.00228 -2.99053 D52 -3.10681 0.00004 -0.00043 -0.00093 -0.00136 -3.10817 D53 1.03082 0.00000 -0.00024 -0.00194 -0.00218 1.02864 D54 -0.99387 -0.00003 -0.00046 -0.00256 -0.00302 -0.99689 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.007943 0.001800 NO RMS Displacement 0.001553 0.001200 NO Predicted change in Energy=-2.804271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021273 -0.002416 0.000497 2 6 0 -0.013418 -0.016683 1.533619 3 6 0 1.426249 0.001462 2.074729 4 6 0 2.209959 1.202239 1.528920 5 6 0 2.197720 1.224469 0.005197 6 6 0 0.763961 1.204388 -0.540612 7 1 0 0.799312 1.195676 -1.634855 8 1 0 0.261666 2.135137 -0.247301 9 1 0 2.783446 0.391192 -0.388159 10 35 0 3.118788 2.844529 -0.692300 11 1 0 1.819079 2.142792 1.922276 12 35 0 4.071465 1.114163 2.226417 13 1 0 1.944109 -0.920717 1.781418 14 1 0 1.437792 0.035992 3.168972 15 1 0 -0.562421 0.857213 1.912100 16 1 0 -0.533426 -0.903474 1.915295 17 1 0 0.423569 -0.933660 -0.377983 18 1 0 -1.048693 0.032416 -0.381178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533208 0.000000 3 C 2.529382 1.538106 0.000000 4 C 2.960687 2.535587 1.534268 0.000000 5 C 2.535587 2.960687 2.524654 1.523934 0.000000 6 C 1.538106 2.529382 2.953924 2.524654 1.534268 7 H 2.187044 3.488492 3.947178 3.464021 2.155492 8 H 2.170390 2.806721 3.361644 2.796624 2.154385 9 H 2.858746 3.417900 2.838960 2.159138 1.091858 10 Br 4.294769 4.790821 4.313255 2.908075 1.989840 11 H 3.417900 2.858746 2.182396 1.091858 2.159138 12 Br 4.790821 4.294769 2.873722 1.989840 2.908075 13 H 2.806721 2.170390 1.097554 2.154385 2.796624 14 H 3.488492 2.187044 1.094848 2.155492 3.464021 15 H 2.164723 1.099249 2.171075 2.819922 3.374838 16 H 2.177305 1.096578 2.164406 3.479868 3.954210 17 H 1.099249 2.164723 2.809914 3.374838 2.819922 18 H 1.096578 2.177305 3.486801 3.954210 3.479868 6 7 8 9 10 6 C 0.000000 7 H 1.094848 0.000000 8 H 1.097554 1.759816 0.000000 9 H 2.182396 2.477546 3.069293 0.000000 10 Br 2.873722 2.997848 2.977315 2.494758 0.000000 11 H 2.838960 3.819703 2.670704 3.055522 3.002946 12 Br 4.313255 5.061921 4.655774 3.002946 3.524297 13 H 3.361644 4.178589 4.035413 2.670704 4.655774 14 H 3.947178 4.982898 4.178589 3.819703 5.061921 15 H 2.809914 3.814415 2.641065 4.086954 4.927841 16 H 3.486801 4.334304 3.813418 4.240720 5.846858 17 H 2.171075 2.500997 3.075842 2.706355 4.651636 18 H 2.164406 2.517936 2.481209 3.848904 5.037129 11 12 13 14 15 11 H 0.000000 12 Br 2.494758 0.000000 13 H 3.069293 2.977315 0.000000 14 H 2.477546 2.997848 1.759816 0.000000 15 H 2.706355 4.651636 3.075842 2.500997 0.000000 16 H 3.848904 5.037129 2.481209 2.517936 1.760929 17 H 4.086954 4.927841 2.641065 3.814415 3.069834 18 H 4.240720 5.846858 3.813418 4.334304 2.485131 16 17 18 16 H 0.000000 17 H 2.485131 0.000000 18 H 2.532821 1.760929 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 -0.538736 -0.545386 2.955952 2 6 0 0.538736 0.545386 2.955952 3 6 0 1.402603 0.462734 1.686042 4 6 0 0.538736 0.538848 0.420374 5 6 0 -0.538736 -0.538848 0.420374 6 6 0 -1.402603 -0.462734 1.686042 7 1 0 -2.145533 -1.266495 1.659276 8 1 0 -1.958966 0.483313 1.677158 9 1 0 -0.084373 -1.525429 0.309161 10 35 0 -1.724460 -0.362500 -1.167840 11 1 0 0.084373 1.525429 0.309161 12 35 0 1.724460 0.362500 -1.167840 13 1 0 1.958966 -0.483313 1.677158 14 1 0 2.145533 1.266495 1.659276 15 1 0 0.061185 1.533697 3.015404 16 1 0 1.182205 0.454078 3.839180 17 1 0 -0.061185 -1.533697 3.015404 18 1 0 -1.182205 -0.454078 3.839180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8871707 0.8368508 0.4458374 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A symmetry. There are 85 symmetry adapted cartesian basis functions of B symmetry. There are 85 symmetry adapted basis functions of A symmetry. There are 85 symmetry adapted basis functions of B symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 930.5259277813 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= 170 RedAO= T EigKep= 5.23D-04 NBF= 85 85 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 85 85 Initial guess from the checkpoint file: "/scratch/webmo-13362/379104/Gau-4001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996954 0.000000 0.000000 -0.077994 Ang= -8.95 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (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) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=158605266. 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) = -5378.09511725 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0063 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 -0.000054630 0.000209981 -0.000455176 2 6 0.000148218 -0.000158455 0.000455176 3 6 0.000076661 0.000064068 -0.000295247 4 6 0.000039096 -0.000162111 0.000524433 5 6 -0.000116075 0.000119729 -0.000524433 6 6 0.000095134 0.000030516 0.000295247 7 1 -0.000000257 -0.000117231 0.000130038 8 1 0.000030749 -0.000042195 -0.000040708 9 1 0.000038585 -0.000041499 -0.000066367 10 35 -0.000091045 0.000004007 0.000023349 11 1 -0.000014432 0.000054797 0.000066367 12 35 -0.000045303 -0.000079075 -0.000023349 13 1 -0.000019211 0.000048547 0.000040708 14 1 -0.000099196 0.000062475 -0.000130038 15 1 0.000004559 0.000001469 0.000038537 16 1 -0.000023157 0.000046165 0.000046982 17 1 0.000003680 0.000003067 -0.000038537 18 1 0.000026625 -0.000044256 -0.000046982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524433 RMS 0.000162405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386510 RMS 0.000077275 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= -7.20D-05 DEPred=-2.80D-06 R= 2.57D+01 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 4.2426D-01 4.2195D-02 Trust test= 2.57D+01 RLast= 1.41D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00471 0.00553 0.00626 0.01902 0.01947 Eigenvalues --- 0.03722 0.03945 0.04093 0.04223 0.04667 Eigenvalues --- 0.04842 0.04927 0.05400 0.05459 0.05886 Eigenvalues --- 0.06154 0.07962 0.08026 0.08060 0.08097 Eigenvalues --- 0.08483 0.08686 0.09401 0.10841 0.12000 Eigenvalues --- 0.13033 0.14799 0.15082 0.15432 0.17401 Eigenvalues --- 0.20034 0.22332 0.27307 0.27643 0.27972 Eigenvalues --- 0.28763 0.28845 0.31521 0.31742 0.31896 Eigenvalues --- 0.31939 0.31946 0.31949 0.31962 0.31972 Eigenvalues --- 0.31990 0.33218 0.38976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.19330942D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52583 0.48702 -0.01286 0.00001 Iteration 1 RMS(Cart)= 0.00121088 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 6.31D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89734 0.00036 0.00037 0.00008 0.00045 2.89780 R2 2.90660 -0.00016 -0.00022 -0.00008 -0.00031 2.90629 R3 2.07728 0.00002 -0.00011 0.00014 0.00003 2.07731 R4 2.07223 -0.00001 -0.00021 0.00020 0.00000 2.07223 R5 2.90660 -0.00016 -0.00022 -0.00008 -0.00031 2.90629 R6 2.07728 0.00002 -0.00011 0.00014 0.00003 2.07731 R7 2.07223 -0.00001 -0.00021 0.00020 0.00000 2.07223 R8 2.89935 -0.00020 0.00004 -0.00036 -0.00032 2.89902 R9 2.07408 -0.00007 -0.00014 0.00003 -0.00011 2.07396 R10 2.06896 -0.00012 -0.00024 0.00006 -0.00018 2.06878 R11 2.87982 0.00039 0.00110 -0.00043 0.00067 2.88049 R12 2.06331 0.00008 0.00009 0.00002 0.00012 2.06343 R13 3.76025 -0.00005 -0.00062 0.00030 -0.00032 3.75993 R14 2.89935 -0.00020 0.00004 -0.00036 -0.00032 2.89902 R15 2.06331 0.00008 0.00009 0.00002 0.00012 2.06343 R16 3.76025 -0.00005 -0.00062 0.00030 -0.00032 3.75993 R17 2.06896 -0.00012 -0.00024 0.00006 -0.00018 2.06878 R18 2.07408 -0.00007 -0.00014 0.00003 -0.00011 2.07396 A1 1.93528 -0.00006 -0.00024 -0.00004 -0.00028 1.93501 A2 1.91169 0.00003 0.00016 -0.00026 -0.00010 1.91159 A3 1.93172 0.00004 0.00036 0.00007 0.00043 1.93215 A4 1.91449 -0.00002 -0.00005 -0.00008 -0.00013 1.91435 A5 1.90811 0.00004 -0.00010 0.00033 0.00024 1.90835 A6 1.86108 -0.00003 -0.00013 -0.00003 -0.00016 1.86092 A7 1.93528 -0.00006 -0.00024 -0.00004 -0.00028 1.93501 A8 1.91169 0.00003 0.00016 -0.00026 -0.00010 1.91159 A9 1.93172 0.00004 0.00036 0.00007 0.00043 1.93215 A10 1.91449 -0.00002 -0.00005 -0.00008 -0.00013 1.91435 A11 1.90811 0.00004 -0.00010 0.00033 0.00024 1.90835 A12 1.86108 -0.00003 -0.00013 -0.00003 -0.00016 1.86092 A13 1.94142 0.00011 0.00066 -0.00011 0.00055 1.94196 A14 1.91527 0.00000 0.00013 0.00013 0.00026 1.91553 A15 1.94105 -0.00010 -0.00024 -0.00054 -0.00078 1.94027 A16 1.89811 0.00000 0.00031 -0.00005 0.00026 1.89837 A17 1.90232 -0.00005 -0.00078 0.00039 -0.00039 1.90192 A18 1.86358 0.00004 -0.00010 0.00021 0.00010 1.86368 A19 1.94229 -0.00005 -0.00014 0.00043 0.00029 1.94258 A20 1.94245 -0.00002 0.00017 -0.00031 -0.00015 1.94230 A21 1.89496 -0.00001 -0.00007 -0.00012 -0.00019 1.89477 A22 1.92279 0.00003 -0.00010 0.00010 0.00000 1.92279 A23 1.93761 0.00004 -0.00006 -0.00010 -0.00016 1.93744 A24 1.82012 0.00001 0.00024 -0.00004 0.00019 1.82032 A25 1.94229 -0.00005 -0.00014 0.00043 0.00029 1.94258 A26 1.92279 0.00003 -0.00010 0.00010 0.00000 1.92279 A27 1.93761 0.00004 -0.00006 -0.00010 -0.00016 1.93744 A28 1.94245 -0.00002 0.00017 -0.00031 -0.00015 1.94230 A29 1.89496 -0.00001 -0.00007 -0.00012 -0.00019 1.89477 A30 1.82012 0.00001 0.00024 -0.00004 0.00019 1.82032 A31 1.94142 0.00011 0.00066 -0.00011 0.00055 1.94196 A32 1.94105 -0.00010 -0.00024 -0.00054 -0.00078 1.94027 A33 1.91527 0.00000 0.00013 0.00013 0.00026 1.91553 A34 1.90232 -0.00005 -0.00078 0.00039 -0.00039 1.90192 A35 1.89811 0.00000 0.00031 -0.00005 0.00026 1.89837 A36 1.86358 0.00004 -0.00010 0.00021 0.00010 1.86368 D1 -0.97424 0.00007 -0.00005 -0.00045 -0.00050 -0.97474 D2 1.14109 0.00002 -0.00016 -0.00075 -0.00091 1.14018 D3 -3.09497 0.00003 -0.00001 -0.00090 -0.00091 -3.09588 D4 1.14109 0.00002 -0.00016 -0.00075 -0.00091 1.14018 D5 -3.02676 -0.00002 -0.00028 -0.00104 -0.00132 -3.02808 D6 -0.97963 -0.00001 -0.00012 -0.00120 -0.00132 -0.98095 D7 -3.09497 0.00003 -0.00001 -0.00090 -0.00091 -3.09588 D8 -0.97963 -0.00001 -0.00012 -0.00120 -0.00132 -0.98095 D9 1.06749 -0.00001 0.00003 -0.00135 -0.00132 1.06617 D10 0.97389 0.00003 0.00023 -0.00002 0.00021 0.97410 D11 3.09787 -0.00002 -0.00048 0.00002 -0.00046 3.09741 D12 -1.12728 -0.00003 -0.00067 0.00003 -0.00065 -1.12793 D13 -1.13980 0.00004 0.00022 0.00038 0.00060 -1.13920 D14 0.98418 -0.00001 -0.00050 0.00043 -0.00007 0.98411 D15 3.04221 -0.00002 -0.00068 0.00043 -0.00026 3.04196 D16 3.10843 0.00007 0.00045 0.00027 0.00073 3.10915 D17 -1.05078 0.00002 -0.00026 0.00032 0.00006 -1.05072 D18 1.00725 0.00001 -0.00044 0.00032 -0.00012 1.00712 D19 0.97389 0.00003 0.00023 -0.00002 0.00021 0.97410 D20 -1.12728 -0.00003 -0.00067 0.00003 -0.00065 -1.12793 D21 3.09787 -0.00002 -0.00048 0.00002 -0.00046 3.09741 D22 -1.13980 0.00004 0.00022 0.00038 0.00060 -1.13920 D23 3.04221 -0.00002 -0.00068 0.00043 -0.00026 3.04196 D24 0.98418 -0.00001 -0.00050 0.00043 -0.00007 0.98411 D25 3.10843 0.00007 0.00045 0.00027 0.00073 3.10915 D26 1.00725 0.00001 -0.00044 0.00032 -0.00012 1.00712 D27 -1.05078 0.00002 -0.00026 0.00032 0.00006 -1.05072 D28 -0.97055 -0.00003 0.00042 0.00063 0.00105 -0.96950 D29 1.18138 -0.00004 0.00031 0.00085 0.00115 1.18253 D30 -3.10817 -0.00004 0.00064 0.00055 0.00120 -3.10697 D31 1.14073 0.00004 0.00120 0.00068 0.00189 1.14262 D32 -2.99053 0.00002 0.00109 0.00090 0.00199 -2.98853 D33 -0.99689 0.00002 0.00142 0.00061 0.00203 -0.99485 D34 -3.11692 0.00006 0.00082 0.00112 0.00194 -3.11499 D35 -0.96499 0.00004 0.00071 0.00134 0.00204 -0.96295 D36 1.02864 0.00004 0.00104 0.00104 0.00209 1.03073 D37 0.96720 -0.00006 -0.00121 -0.00075 -0.00196 0.96524 D38 -1.19592 -0.00002 -0.00125 -0.00073 -0.00197 -1.19789 D39 3.08003 -0.00008 -0.00144 -0.00068 -0.00212 3.07791 D40 -1.19592 -0.00002 -0.00125 -0.00073 -0.00197 -1.19789 D41 2.92415 0.00003 -0.00129 -0.00070 -0.00199 2.92216 D42 0.91691 -0.00004 -0.00148 -0.00065 -0.00213 0.91478 D43 3.08003 -0.00008 -0.00144 -0.00068 -0.00212 3.07791 D44 0.91691 -0.00004 -0.00148 -0.00065 -0.00213 0.91478 D45 -1.09033 -0.00010 -0.00167 -0.00060 -0.00227 -1.09260 D46 -0.97055 -0.00003 0.00042 0.00063 0.00105 -0.96950 D47 -3.11692 0.00006 0.00082 0.00112 0.00194 -3.11499 D48 1.14073 0.00004 0.00120 0.00068 0.00189 1.14262 D49 1.18138 -0.00004 0.00031 0.00085 0.00115 1.18253 D50 -0.96499 0.00004 0.00071 0.00134 0.00204 -0.96295 D51 -2.99053 0.00002 0.00109 0.00090 0.00199 -2.98853 D52 -3.10817 -0.00004 0.00064 0.00055 0.00120 -3.10697 D53 1.02864 0.00004 0.00104 0.00104 0.00209 1.03073 D54 -0.99689 0.00002 0.00142 0.00061 0.00203 -0.99485 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.005876 0.001800 NO RMS Displacement 0.001211 0.001200 NO Predicted change in Energy=-1.449995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021096 -0.002690 0.000375 2 6 0 -0.013555 -0.016387 1.533742 3 6 0 1.426003 0.001604 2.074685 4 6 0 2.210473 1.201762 1.529086 5 6 0 2.197592 1.225158 0.005031 6 6 0 0.763950 1.204105 -0.540568 7 1 0 0.799633 1.194274 -1.634693 8 1 0 0.261188 2.134853 -0.248281 9 1 0 2.784020 0.392721 -0.389228 10 35 0 3.116519 2.846759 -0.691222 11 1 0 1.820678 2.142459 1.923345 12 35 0 4.072136 1.111054 2.225338 13 1 0 1.943614 -0.920970 1.782398 14 1 0 1.436779 0.037013 3.168810 15 1 0 -0.562086 0.858060 1.911687 16 1 0 -0.534136 -0.902549 1.916092 17 1 0 0.424464 -0.933830 -0.377570 18 1 0 -1.048291 0.031322 -0.381975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533447 0.000000 3 C 2.529205 1.537943 0.000000 4 C 2.961007 2.535786 1.534096 0.000000 5 C 2.535786 2.961007 2.525055 1.524289 0.000000 6 C 1.537943 2.529205 2.953620 2.525055 1.534096 7 H 2.186268 3.487973 3.946427 3.464105 2.154980 8 H 2.170393 2.806943 3.362100 2.798107 2.154384 9 H 2.859513 3.419299 2.840431 2.159499 1.091920 10 Br 4.294450 4.790140 4.313119 2.908041 1.989670 11 H 3.419299 2.859513 2.182185 1.091920 2.159499 12 Br 4.790140 4.294450 2.873255 1.989670 2.908041 13 H 2.806943 2.170393 1.097494 2.154384 2.798107 14 H 3.487973 2.186268 1.094751 2.154980 3.464105 15 H 2.164873 1.099266 2.170849 2.819857 3.374302 16 H 2.177827 1.096576 2.164437 3.480054 3.954950 17 H 1.099266 2.164873 2.809212 3.374302 2.819857 18 H 1.096576 2.177827 3.486860 3.954950 3.480054 6 7 8 9 10 6 C 0.000000 7 H 1.094751 0.000000 8 H 1.097494 1.759759 0.000000 9 H 2.182185 2.476179 3.069132 0.000000 10 Br 2.873255 2.998134 2.975891 2.494807 0.000000 11 H 2.840431 3.821155 2.673579 3.055750 3.001867 12 Br 4.313119 5.061229 4.657283 3.001867 3.525932 13 H 3.362100 4.178452 4.036368 2.673579 4.657283 14 H 3.946427 4.981852 4.178452 3.821155 5.061229 15 H 2.809212 3.813677 2.640727 4.087441 4.925667 16 H 3.486860 4.334015 3.813511 4.242921 5.846596 17 H 2.170849 2.499987 3.075742 2.706913 4.651709 18 H 2.164437 2.517257 2.481422 3.849321 5.036662 11 12 13 14 15 11 H 0.000000 12 Br 2.494807 0.000000 13 H 3.069132 2.975891 0.000000 14 H 2.476179 2.998134 1.759759 0.000000 15 H 2.706913 4.651709 3.075742 2.499987 0.000000 16 H 3.849321 5.036662 2.481422 2.517257 1.760837 17 H 4.087441 4.925667 2.640727 3.813677 3.069991 18 H 4.242921 5.846596 3.813511 4.334015 2.486117 16 17 18 16 H 0.000000 17 H 2.486117 0.000000 18 H 2.533295 1.760837 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 -0.591761 -0.487528 2.955403 2 6 0 0.591761 0.487528 2.955403 3 6 0 1.442505 0.316460 1.685663 4 6 0 0.591761 0.480295 0.419628 5 6 0 -0.591761 -0.480295 0.419628 6 6 0 -1.442505 -0.316460 1.685663 7 1 0 -2.263197 -1.040506 1.659145 8 1 0 -1.899740 0.681216 1.677188 9 1 0 -0.242025 -1.508584 0.307395 10 35 0 -1.753698 -0.180532 -1.167454 11 1 0 0.242025 1.508584 0.307395 12 35 0 1.753698 0.180532 -1.167454 13 1 0 1.899740 -0.681216 1.677188 14 1 0 2.263197 1.040506 1.659145 15 1 0 0.217616 1.519492 3.014176 16 1 0 1.222441 0.331713 3.838830 17 1 0 -0.217616 -1.519492 3.014176 18 1 0 -1.222441 -0.331713 3.838830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8875057 0.8362193 0.4457969 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A symmetry. There are 85 symmetry adapted cartesian basis functions of B symmetry. There are 85 symmetry adapted basis functions of A symmetry. There are 85 symmetry adapted basis functions of B symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 930.4823118852 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= 170 RedAO= T EigKep= 5.23D-04 NBF= 85 85 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 85 85 Initial guess from the checkpoint file: "/scratch/webmo-13362/379104/Gau-4001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998645 0.000000 0.000000 0.052039 Ang= 5.97 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (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) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=158605266. 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) = -5378.09511358 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0063 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 -0.000010677 -0.000067879 0.000101217 2 6 -0.000063067 0.000027278 -0.000101217 3 6 0.000034821 -0.000025701 0.000160006 4 6 -0.000035920 0.000077439 -0.000174785 5 6 0.000046226 -0.000071764 0.000174785 6 6 -0.000003095 0.000043167 -0.000160006 7 1 0.000012927 0.000001296 0.000014534 8 1 -0.000006572 -0.000022412 -0.000005274 9 1 -0.000005275 -0.000006840 0.000007215 10 35 0.000012290 -0.000005627 -0.000034071 11 1 -0.000008601 -0.000000799 -0.000007215 12 35 0.000001817 0.000013394 0.000034071 13 1 -0.000022452 0.000006432 0.000005274 14 1 0.000008008 0.000010230 -0.000014534 15 1 0.000003001 -0.000010397 -0.000001110 16 1 0.000008083 0.000037095 -0.000024636 17 1 -0.000007180 0.000008095 0.000001110 18 1 0.000035668 -0.000013007 0.000024636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174785 RMS 0.000056065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082832 RMS 0.000019933 Search for a local minimum. Step number 6 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 6 DE= 3.67D-06 DEPred=-1.45D-06 R=-2.53D+00 Trust test=-2.53D+00 RLast= 1.06D-02 DXMaxT set to 1.26D-01 ITU= -1 1 -1 1 1 0 Eigenvalues --- 0.00471 0.00566 0.00672 0.01895 0.01947 Eigenvalues --- 0.03722 0.03962 0.04093 0.04270 0.04668 Eigenvalues --- 0.04841 0.04942 0.05442 0.05457 0.05905 Eigenvalues --- 0.06406 0.07828 0.08024 0.08065 0.08082 Eigenvalues --- 0.08485 0.08933 0.09404 0.11090 0.12000 Eigenvalues --- 0.13052 0.14762 0.15082 0.15435 0.17404 Eigenvalues --- 0.20142 0.22333 0.27401 0.27643 0.28802 Eigenvalues --- 0.28845 0.29481 0.31716 0.31896 0.31933 Eigenvalues --- 0.31939 0.31949 0.31962 0.31990 0.31992 Eigenvalues --- 0.32276 0.35829 0.42731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.36312957D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.76242 0.21307 0.02261 0.00821 -0.00631 Iteration 1 RMS(Cart)= 0.00027042 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 7.37D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89780 -0.00007 -0.00010 0.00010 0.00001 2.89780 R2 2.90629 0.00005 0.00005 0.00002 0.00007 2.90636 R3 2.07731 -0.00002 -0.00003 0.00000 -0.00003 2.07728 R4 2.07223 -0.00004 -0.00003 -0.00005 -0.00008 2.07215 R5 2.90629 0.00005 0.00005 0.00002 0.00007 2.90636 R6 2.07731 -0.00002 -0.00003 0.00000 -0.00003 2.07728 R7 2.07223 -0.00004 -0.00003 -0.00005 -0.00008 2.07215 R8 2.89902 0.00004 0.00009 -0.00005 0.00004 2.89906 R9 2.07396 0.00000 0.00000 -0.00003 -0.00002 2.07394 R10 2.06878 -0.00002 0.00001 -0.00010 -0.00009 2.06869 R11 2.88049 -0.00008 -0.00006 -0.00012 -0.00017 2.88032 R12 2.06343 -0.00001 -0.00004 0.00006 0.00002 2.06345 R13 3.75993 0.00002 0.00012 0.00000 0.00013 3.76006 R14 2.89902 0.00004 0.00009 -0.00005 0.00004 2.89906 R15 2.06343 -0.00001 -0.00004 0.00006 0.00002 2.06345 R16 3.75993 0.00002 0.00012 0.00000 0.00013 3.76006 R17 2.06878 -0.00002 0.00001 -0.00010 -0.00009 2.06869 R18 2.07396 0.00000 0.00000 -0.00003 -0.00002 2.07394 A1 1.93501 0.00002 0.00005 0.00007 0.00012 1.93513 A2 1.91159 0.00000 0.00008 0.00004 0.00011 1.91171 A3 1.93215 -0.00001 -0.00010 -0.00001 -0.00012 1.93203 A4 1.91435 0.00000 0.00004 -0.00012 -0.00008 1.91427 A5 1.90835 -0.00001 -0.00009 0.00013 0.00003 1.90838 A6 1.86092 0.00000 0.00003 -0.00011 -0.00008 1.86084 A7 1.93501 0.00002 0.00005 0.00007 0.00012 1.93513 A8 1.91159 0.00000 0.00008 0.00004 0.00011 1.91171 A9 1.93215 -0.00001 -0.00010 -0.00001 -0.00012 1.93203 A10 1.91435 0.00000 0.00004 -0.00012 -0.00008 1.91427 A11 1.90835 -0.00001 -0.00009 0.00013 0.00003 1.90838 A12 1.86092 0.00000 0.00003 -0.00011 -0.00008 1.86084 A13 1.94196 -0.00004 -0.00007 -0.00009 -0.00016 1.94180 A14 1.91553 0.00000 -0.00005 -0.00005 -0.00010 1.91543 A15 1.94027 0.00002 0.00019 -0.00010 0.00008 1.94035 A16 1.89837 0.00001 -0.00007 0.00012 0.00005 1.89842 A17 1.90192 0.00002 0.00004 0.00003 0.00007 1.90199 A18 1.86368 -0.00001 -0.00003 0.00011 0.00008 1.86376 A19 1.94258 0.00002 -0.00005 0.00000 -0.00005 1.94253 A20 1.94230 0.00000 0.00007 -0.00006 0.00001 1.94231 A21 1.89477 -0.00003 -0.00005 -0.00011 -0.00017 1.89461 A22 1.92279 0.00000 0.00003 0.00013 0.00016 1.92295 A23 1.93744 0.00001 0.00007 0.00001 0.00009 1.93753 A24 1.82032 0.00000 -0.00007 0.00003 -0.00004 1.82028 A25 1.94258 0.00002 -0.00005 0.00000 -0.00005 1.94253 A26 1.92279 0.00000 0.00003 0.00013 0.00016 1.92295 A27 1.93744 0.00001 0.00007 0.00001 0.00009 1.93753 A28 1.94230 0.00000 0.00007 -0.00006 0.00001 1.94231 A29 1.89477 -0.00003 -0.00005 -0.00011 -0.00017 1.89461 A30 1.82032 0.00000 -0.00007 0.00003 -0.00004 1.82028 A31 1.94196 -0.00004 -0.00007 -0.00009 -0.00016 1.94180 A32 1.94027 0.00002 0.00019 -0.00010 0.00008 1.94035 A33 1.91553 0.00000 -0.00005 -0.00005 -0.00010 1.91543 A34 1.90192 0.00002 0.00004 0.00003 0.00007 1.90199 A35 1.89837 0.00001 -0.00007 0.00012 0.00005 1.89842 A36 1.86368 -0.00001 -0.00003 0.00011 0.00008 1.86376 D1 -0.97474 -0.00002 0.00007 0.00020 0.00027 -0.97448 D2 1.14018 -0.00001 0.00020 0.00012 0.00032 1.14050 D3 -3.09588 -0.00001 0.00022 0.00000 0.00022 -3.09566 D4 1.14018 -0.00001 0.00020 0.00012 0.00032 1.14050 D5 -3.02808 0.00000 0.00033 0.00004 0.00037 -3.02770 D6 -0.98095 0.00000 0.00035 -0.00008 0.00028 -0.98068 D7 -3.09588 -0.00001 0.00022 0.00000 0.00022 -3.09566 D8 -0.98095 0.00000 0.00035 -0.00008 0.00028 -0.98068 D9 1.06617 -0.00001 0.00038 -0.00020 0.00018 1.06635 D10 0.97410 -0.00001 -0.00003 -0.00014 -0.00017 0.97393 D11 3.09741 0.00000 0.00010 -0.00024 -0.00014 3.09727 D12 -1.12793 0.00001 0.00014 -0.00020 -0.00006 -1.12799 D13 -1.13920 -0.00002 -0.00018 -0.00016 -0.00034 -1.13954 D14 0.98411 -0.00001 -0.00005 -0.00026 -0.00031 0.98380 D15 3.04196 -0.00001 -0.00001 -0.00022 -0.00023 3.04173 D16 3.10915 -0.00002 -0.00019 -0.00003 -0.00022 3.10894 D17 -1.05072 -0.00001 -0.00006 -0.00013 -0.00019 -1.05091 D18 1.00712 0.00000 -0.00002 -0.00009 -0.00011 1.00702 D19 0.97410 -0.00001 -0.00003 -0.00014 -0.00017 0.97393 D20 -1.12793 0.00001 0.00014 -0.00020 -0.00006 -1.12799 D21 3.09741 0.00000 0.00010 -0.00024 -0.00014 3.09727 D22 -1.13920 -0.00002 -0.00018 -0.00016 -0.00034 -1.13954 D23 3.04196 -0.00001 -0.00001 -0.00022 -0.00023 3.04173 D24 0.98411 -0.00001 -0.00005 -0.00026 -0.00031 0.98380 D25 3.10915 -0.00002 -0.00019 -0.00003 -0.00022 3.10894 D26 1.00712 0.00000 -0.00002 -0.00009 -0.00011 1.00702 D27 -1.05072 -0.00001 -0.00006 -0.00013 -0.00019 -1.05091 D28 -0.96950 0.00000 -0.00014 -0.00013 -0.00027 -0.96977 D29 1.18253 0.00002 -0.00009 -0.00001 -0.00009 1.18244 D30 -3.10697 0.00000 -0.00016 -0.00007 -0.00024 -3.10721 D31 1.14262 -0.00002 -0.00030 -0.00017 -0.00047 1.14215 D32 -2.98853 0.00000 -0.00025 -0.00004 -0.00029 -2.98882 D33 -0.99485 -0.00002 -0.00032 -0.00011 -0.00043 -0.99528 D34 -3.11499 -0.00001 -0.00035 0.00004 -0.00031 -3.11530 D35 -0.96295 0.00000 -0.00030 0.00017 -0.00013 -0.96308 D36 1.03073 -0.00002 -0.00038 0.00010 -0.00028 1.03045 D37 0.96524 0.00003 0.00026 0.00033 0.00059 0.96584 D38 -1.19789 0.00002 0.00019 0.00032 0.00050 -1.19739 D39 3.07791 0.00001 0.00021 0.00020 0.00041 3.07832 D40 -1.19789 0.00002 0.00019 0.00032 0.00050 -1.19739 D41 2.92216 0.00001 0.00011 0.00030 0.00041 2.92257 D42 0.91478 0.00000 0.00014 0.00018 0.00032 0.91510 D43 3.07791 0.00001 0.00021 0.00020 0.00041 3.07832 D44 0.91478 0.00000 0.00014 0.00018 0.00032 0.91510 D45 -1.09260 -0.00001 0.00016 0.00006 0.00022 -1.09238 D46 -0.96950 0.00000 -0.00014 -0.00013 -0.00027 -0.96977 D47 -3.11499 -0.00001 -0.00035 0.00004 -0.00031 -3.11530 D48 1.14262 -0.00002 -0.00030 -0.00017 -0.00047 1.14215 D49 1.18253 0.00002 -0.00009 -0.00001 -0.00009 1.18244 D50 -0.96295 0.00000 -0.00030 0.00017 -0.00013 -0.96308 D51 -2.98853 0.00000 -0.00025 -0.00004 -0.00029 -2.98882 D52 -3.10697 0.00000 -0.00016 -0.00007 -0.00024 -3.10721 D53 1.03073 -0.00002 -0.00038 0.00010 -0.00028 1.03045 D54 -0.99485 -0.00002 -0.00032 -0.00011 -0.00043 -0.99528 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000935 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-1.033930D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5379 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5379 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0993 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0966 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5341 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0975 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5243 -DE/DX = -0.0001 ! ! R12 R(4,11) 1.0919 -DE/DX = 0.0 ! ! R13 R(4,12) 1.9897 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5341 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0919 -DE/DX = 0.0 ! ! R16 R(5,10) 1.9897 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0948 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8677 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.5262 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.7041 -DE/DX = 0.0 ! ! A4 A(6,1,17) 109.6844 -DE/DX = 0.0 ! ! A5 A(6,1,18) 109.3402 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.623 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8677 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.5262 -DE/DX = 0.0 ! ! A9 A(1,2,16) 110.7041 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.6844 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.3402 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.623 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.2663 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.7521 -DE/DX = 0.0 ! ! A15 A(2,3,14) 111.1691 -DE/DX = 0.0 ! ! A16 A(4,3,13) 108.7686 -DE/DX = 0.0 ! ! A17 A(4,3,14) 108.9721 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.7812 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3018 -DE/DX = 0.0 ! ! A20 A(3,4,11) 111.2856 -DE/DX = 0.0 ! ! A21 A(3,4,12) 108.5625 -DE/DX = 0.0 ! ! A22 A(5,4,11) 110.168 -DE/DX = 0.0 ! ! A23 A(5,4,12) 111.0073 -DE/DX = 0.0 ! ! A24 A(11,4,12) 104.2965 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.3018 -DE/DX = 0.0 ! ! A26 A(4,5,9) 110.168 -DE/DX = 0.0 ! ! A27 A(4,5,10) 111.0073 -DE/DX = 0.0 ! ! A28 A(6,5,9) 111.2856 -DE/DX = 0.0 ! ! A29 A(6,5,10) 108.5625 -DE/DX = 0.0 ! ! A30 A(9,5,10) 104.2965 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.2663 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.1691 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.7521 -DE/DX = 0.0 ! ! A34 A(5,6,7) 108.9721 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.7686 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.7812 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.8487 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 65.3277 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -177.3808 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 65.3277 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -173.496 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -56.2044 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -177.3808 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) -56.2044 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 61.0871 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.8117 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.4685 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -64.6257 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -65.2714 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 56.3854 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 174.2913 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 178.1413 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -60.2019 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) 57.704 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.8117 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -64.6257 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 177.4685 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -65.2714 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) 174.2913 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 56.3854 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 178.1413 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) 57.704 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -60.2019 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.5484 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 67.7542 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -178.0164 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 65.4671 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) -171.2303 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) -57.0009 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -178.4755 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -55.1729 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 59.0565 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 55.3044 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -68.6342 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 176.3515 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -68.6342 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 167.4272 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 52.4129 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 176.3515 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) 52.4129 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -62.6014 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -55.5484 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -178.4755 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 65.4671 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 67.7542 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -55.1729 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -171.2303 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -178.0164 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 59.0565 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -57.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021096 -0.002690 0.000375 2 6 0 -0.013555 -0.016387 1.533742 3 6 0 1.426003 0.001604 2.074685 4 6 0 2.210473 1.201762 1.529086 5 6 0 2.197592 1.225158 0.005031 6 6 0 0.763950 1.204105 -0.540568 7 1 0 0.799633 1.194274 -1.634693 8 1 0 0.261188 2.134853 -0.248281 9 1 0 2.784020 0.392721 -0.389228 10 35 0 3.116519 2.846759 -0.691222 11 1 0 1.820678 2.142459 1.923345 12 35 0 4.072136 1.111054 2.225338 13 1 0 1.943614 -0.920970 1.782398 14 1 0 1.436779 0.037013 3.168810 15 1 0 -0.562086 0.858060 1.911687 16 1 0 -0.534136 -0.902549 1.916092 17 1 0 0.424464 -0.933830 -0.377570 18 1 0 -1.048291 0.031322 -0.381975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533447 0.000000 3 C 2.529205 1.537943 0.000000 4 C 2.961007 2.535786 1.534096 0.000000 5 C 2.535786 2.961007 2.525055 1.524289 0.000000 6 C 1.537943 2.529205 2.953620 2.525055 1.534096 7 H 2.186268 3.487973 3.946427 3.464105 2.154980 8 H 2.170393 2.806943 3.362100 2.798107 2.154384 9 H 2.859513 3.419299 2.840431 2.159499 1.091920 10 Br 4.294450 4.790140 4.313119 2.908041 1.989670 11 H 3.419299 2.859513 2.182185 1.091920 2.159499 12 Br 4.790140 4.294450 2.873255 1.989670 2.908041 13 H 2.806943 2.170393 1.097494 2.154384 2.798107 14 H 3.487973 2.186268 1.094751 2.154980 3.464105 15 H 2.164873 1.099266 2.170849 2.819857 3.374302 16 H 2.177827 1.096576 2.164437 3.480054 3.954950 17 H 1.099266 2.164873 2.809212 3.374302 2.819857 18 H 1.096576 2.177827 3.486860 3.954950 3.480054 6 7 8 9 10 6 C 0.000000 7 H 1.094751 0.000000 8 H 1.097494 1.759759 0.000000 9 H 2.182185 2.476179 3.069132 0.000000 10 Br 2.873255 2.998134 2.975891 2.494807 0.000000 11 H 2.840431 3.821155 2.673579 3.055750 3.001867 12 Br 4.313119 5.061229 4.657283 3.001867 3.525932 13 H 3.362100 4.178452 4.036368 2.673579 4.657283 14 H 3.946427 4.981852 4.178452 3.821155 5.061229 15 H 2.809212 3.813677 2.640727 4.087441 4.925667 16 H 3.486860 4.334015 3.813511 4.242921 5.846596 17 H 2.170849 2.499987 3.075742 2.706913 4.651709 18 H 2.164437 2.517257 2.481422 3.849321 5.036662 11 12 13 14 15 11 H 0.000000 12 Br 2.494807 0.000000 13 H 3.069132 2.975891 0.000000 14 H 2.476179 2.998134 1.759759 0.000000 15 H 2.706913 4.651709 3.075742 2.499987 0.000000 16 H 3.849321 5.036662 2.481422 2.517257 1.760837 17 H 4.087441 4.925667 2.640727 3.813677 3.069991 18 H 4.242921 5.846596 3.813511 4.334015 2.486117 16 17 18 16 H 0.000000 17 H 2.486117 0.000000 18 H 2.533295 1.760837 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 -0.591761 -0.487528 2.955403 2 6 0 0.591761 0.487528 2.955403 3 6 0 1.442505 0.316460 1.685663 4 6 0 0.591761 0.480295 0.419628 5 6 0 -0.591761 -0.480295 0.419628 6 6 0 -1.442505 -0.316460 1.685663 7 1 0 -2.263197 -1.040506 1.659145 8 1 0 -1.899740 0.681216 1.677188 9 1 0 -0.242025 -1.508584 0.307395 10 35 0 -1.753698 -0.180532 -1.167454 11 1 0 0.242025 1.508584 0.307395 12 35 0 1.753698 0.180532 -1.167454 13 1 0 1.899740 -0.681216 1.677188 14 1 0 2.263197 1.040506 1.659145 15 1 0 0.217616 1.519492 3.014176 16 1 0 1.222441 0.331713 3.838830 17 1 0 -0.217616 -1.519492 3.014176 18 1 0 -1.222441 -0.331713 3.838830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8875057 0.8362193 0.4457969 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (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) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89441-482.89438 -61.85660 -61.85630 -56.37705 Alpha occ. eigenvalues -- -56.37695 -56.37332 -56.37313 -56.37308 -56.37298 Alpha occ. eigenvalues -- -10.25727 -10.25704 -10.20542 -10.20542 -10.20096 Alpha occ. eigenvalues -- -10.20075 -8.56739 -8.56730 -6.52096 -6.52095 Alpha occ. eigenvalues -- -6.50847 -6.50847 -6.50825 -6.50823 -2.63658 Alpha occ. eigenvalues -- -2.63658 -2.63317 -2.63317 -2.63298 -2.63298 Alpha occ. eigenvalues -- -2.62301 -2.62301 -2.62300 -2.62300 -0.87215 Alpha occ. eigenvalues -- -0.79540 -0.78958 -0.73273 -0.70896 -0.62811 Alpha occ. eigenvalues -- -0.61125 -0.57988 -0.49043 -0.46816 -0.46373 Alpha occ. eigenvalues -- -0.44544 -0.41495 -0.39786 -0.39439 -0.37231 Alpha occ. eigenvalues -- -0.37072 -0.34271 -0.32865 -0.32430 -0.28090 Alpha occ. eigenvalues -- -0.27525 -0.26961 -0.25813 Alpha virt. eigenvalues -- -0.01846 0.01147 0.09121 0.09310 0.11765 Alpha virt. eigenvalues -- 0.12224 0.14387 0.15366 0.15798 0.15811 Alpha virt. eigenvalues -- 0.16037 0.16685 0.20184 0.20573 0.22387 Alpha virt. eigenvalues -- 0.23053 0.23622 0.25641 0.28366 0.32234 Alpha virt. eigenvalues -- 0.41150 0.42047 0.42868 0.44125 0.45028 Alpha virt. eigenvalues -- 0.45531 0.47188 0.47889 0.49202 0.49696 Alpha virt. eigenvalues -- 0.50430 0.50995 0.52581 0.53110 0.54487 Alpha virt. eigenvalues -- 0.57214 0.58884 0.59746 0.62082 0.64281 Alpha virt. eigenvalues -- 0.66408 0.67924 0.72071 0.72709 0.76960 Alpha virt. eigenvalues -- 0.78474 0.78691 0.83302 0.83454 0.83703 Alpha virt. eigenvalues -- 0.86567 0.86886 0.88641 0.89541 0.90675 Alpha virt. eigenvalues -- 0.91129 0.93259 0.93887 0.95145 0.97353 Alpha virt. eigenvalues -- 1.02443 1.06935 1.15102 1.18326 1.20240 Alpha virt. eigenvalues -- 1.34777 1.36554 1.38700 1.45372 1.56524 Alpha virt. eigenvalues -- 1.58214 1.59403 1.60867 1.68034 1.71148 Alpha virt. eigenvalues -- 1.72365 1.72559 1.86138 1.86498 1.87811 Alpha virt. eigenvalues -- 1.89465 1.96050 1.97069 1.97509 2.00226 Alpha virt. eigenvalues -- 2.05495 2.07221 2.10137 2.22141 2.24557 Alpha virt. eigenvalues -- 2.32550 2.34908 2.35043 2.36209 2.37158 Alpha virt. eigenvalues -- 2.38969 2.57697 2.59987 2.64198 2.69549 Alpha virt. eigenvalues -- 2.71252 2.75408 4.09656 4.21775 4.22350 Alpha virt. eigenvalues -- 4.52705 4.53175 4.53571 8.64600 8.66046 Alpha virt. eigenvalues -- 73.23609 73.60298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036876 0.375676 -0.044571 -0.011783 -0.037541 0.346386 2 C 0.375676 5.036876 0.346386 -0.037541 -0.011783 -0.044571 3 C -0.044571 0.346386 5.092111 0.337968 -0.035216 -0.012496 4 C -0.011783 -0.037541 0.337968 5.087539 0.330493 -0.035216 5 C -0.037541 -0.011783 -0.035216 0.330493 5.087539 0.337968 6 C 0.346386 -0.044571 -0.012496 -0.035216 0.337968 5.092111 7 H -0.029465 0.004462 0.000021 0.004690 -0.031747 0.372416 8 H -0.038241 -0.004285 -0.000698 -0.006611 -0.039749 0.371363 9 H -0.001935 -0.000290 -0.003951 -0.045855 0.364147 -0.041019 10 Br 0.005029 -0.000086 0.004697 -0.052300 0.262682 -0.050525 11 H -0.000290 -0.001935 -0.041019 0.364147 -0.045855 -0.003951 12 Br -0.000086 0.005029 -0.050525 0.262682 -0.052300 0.004697 13 H -0.004285 -0.038241 0.371363 -0.039749 -0.006611 -0.000698 14 H 0.004462 -0.029465 0.372416 -0.031747 0.004690 0.000021 15 H -0.040800 0.372541 -0.039345 -0.004459 -0.001016 -0.004301 16 H -0.030654 0.369556 -0.029411 0.004254 0.000208 0.004545 17 H 0.372541 -0.040800 -0.004301 -0.001016 -0.004459 -0.039345 18 H 0.369556 -0.030654 0.004545 0.000208 0.004254 -0.029411 7 8 9 10 11 12 1 C -0.029465 -0.038241 -0.001935 0.005029 -0.000290 -0.000086 2 C 0.004462 -0.004285 -0.000290 -0.000086 -0.001935 0.005029 3 C 0.000021 -0.000698 -0.003951 0.004697 -0.041019 -0.050525 4 C 0.004690 -0.006611 -0.045855 -0.052300 0.364147 0.262682 5 C -0.031747 -0.039749 0.364147 0.262682 -0.045855 -0.052300 6 C 0.372416 0.371363 -0.041019 -0.050525 -0.003951 0.004697 7 H 0.559196 -0.032825 -0.005198 -0.000080 -0.000140 -0.000122 8 H -0.032825 0.578147 0.005693 0.000313 0.004662 -0.000061 9 H -0.005198 0.005693 0.564296 -0.041142 0.006208 0.000672 10 Br -0.000080 0.000313 -0.041142 35.009835 0.000672 -0.003168 11 H -0.000140 0.004662 0.006208 0.000672 0.564296 -0.041142 12 Br -0.000122 -0.000061 0.000672 -0.003168 -0.041142 35.009835 13 H -0.000039 0.000161 0.004662 -0.000061 0.005693 0.000313 14 H 0.000013 -0.000039 -0.000140 -0.000122 -0.005198 -0.000080 15 H -0.000042 0.004835 0.000126 -0.000048 0.004017 -0.000052 16 H -0.000151 -0.000030 -0.000012 0.000008 -0.000081 -0.000142 17 H -0.003778 0.005525 0.004017 -0.000052 0.000126 -0.000048 18 H -0.002344 -0.004302 -0.000081 -0.000142 -0.000012 0.000008 13 14 15 16 17 18 1 C -0.004285 0.004462 -0.040800 -0.030654 0.372541 0.369556 2 C -0.038241 -0.029465 0.372541 0.369556 -0.040800 -0.030654 3 C 0.371363 0.372416 -0.039345 -0.029411 -0.004301 0.004545 4 C -0.039749 -0.031747 -0.004459 0.004254 -0.001016 0.000208 5 C -0.006611 0.004690 -0.001016 0.000208 -0.004459 0.004254 6 C -0.000698 0.000021 -0.004301 0.004545 -0.039345 -0.029411 7 H -0.000039 0.000013 -0.000042 -0.000151 -0.003778 -0.002344 8 H 0.000161 -0.000039 0.004835 -0.000030 0.005525 -0.004302 9 H 0.004662 -0.000140 0.000126 -0.000012 0.004017 -0.000081 10 Br -0.000061 -0.000122 -0.000048 0.000008 -0.000052 -0.000142 11 H 0.005693 -0.005198 0.004017 -0.000081 0.000126 -0.000012 12 Br 0.000313 -0.000080 -0.000052 -0.000142 -0.000048 0.000008 13 H 0.578147 -0.032825 0.005525 -0.004302 0.004835 -0.000030 14 H -0.032825 0.559196 -0.003778 -0.002344 -0.000042 -0.000151 15 H 0.005525 -0.003778 0.599336 -0.034626 0.005805 -0.004102 16 H -0.004302 -0.002344 -0.034626 0.580685 -0.004102 -0.002002 17 H 0.004835 -0.000042 0.005805 -0.004102 0.599336 -0.034626 18 H -0.000030 -0.000151 -0.004102 -0.002002 -0.034626 0.580685 Mulliken charges: 1 1 C -0.270874 2 C -0.270874 3 C -0.267976 4 C -0.125704 5 C -0.125704 6 C -0.267976 7 H 0.165133 8 H 0.156142 9 H 0.189804 10 Br -0.135508 11 H 0.189804 12 Br -0.135508 13 H 0.156142 14 H 0.165133 15 H 0.140384 16 H 0.148600 17 H 0.140384 18 H 0.148600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018110 2 C 0.018110 3 C 0.053299 4 C 0.064099 5 C 0.064099 6 C 0.053299 10 Br -0.135508 12 Br -0.135508 Electronic spatial extent (au): = 2258.1555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.6614 Tot= 3.6614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.2005 YY= -72.6607 ZZ= -71.3190 XY= -0.1500 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4737 YY= 1.0660 ZZ= 2.4077 XY= -0.1500 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -65.4267 XYY= 0.0000 XXY= 0.0000 XXZ= -20.2008 XZZ= 0.0000 YZZ= 0.0000 YYZ= -20.8721 XYZ= 2.1449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.0900 YYYY= -170.3249 ZZZZ= -1308.2476 XXXY= -75.9868 XXXZ= 0.0000 YYYX= -75.6103 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -199.2080 XXZZ= -368.7668 YYZZ= -256.0188 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -27.5709 N-N= 9.304823118852D+02 E-N=-1.467117097574D+04 KE= 5.344294838114D+03 Symmetry A KE= 2.674297058836D+03 Symmetry B KE= 2.669997779278D+03 B after Tr= 0.013533 -0.011086 0.000091 Rot= 0.999984 0.004907 0.002702 0.000000 Ang= 0.64 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 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 Br,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=1.53344717 B2=1.53794342 B3=1.53409614 B4=1.52428903 B5=1.53794342 B6=1.0947513 B7=1.09749426 B8=1.09192032 B9=1.98966972 B10=1.09192032 B11=1.98966972 B12=1.09749426 B13=1.0947513 B14=1.09926636 B15=1.0965759 B16=1.09926636 B17=1.0965759 A1=110.86771187 A2=111.26627156 A3=111.30177849 A4=110.86771187 A5=111.16910154 A6=109.75205944 A7=111.28564846 A8=108.56247436 A9=111.28564846 A10=108.56247436 A11=109.75205944 A12=111.16910154 A13=109.52621576 A14=110.70409249 A15=109.52621576 A16=110.70409249 D1=55.81172301 D2=-55.54841984 D3=-55.84873653 D4=177.46853695 D5=-64.62565153 D6=67.75415193 D7=-178.01638434 D8=67.75415193 D9=-178.01638434 D10=-64.62565153 D11=177.46853695 D12=65.32765275 D13=-177.38079999 D14=65.32765275 D15=-177.38079999 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C6H10Br2\BESSELMAN\21-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H10Br2 (R,R)-1,2 -dibromocyclohexane\\0,1\C,-0.0252402773,0.0048373769,0.0003266096\C,- 0.0176990909,-0.0088598105,1.5336940575\C,1.4218590129,0.009131256,2.0 746365352\C,2.2063283008,1.2092899839,1.5290378399\C,2.1934474068,1.23 26857882,0.0049827965\C,0.7598052563,1.2116325982,-0.5406158835\H,0.79 54887964,1.2018016748,-1.6347413134\H,0.2570434586,2.1423809802,-0.248 3289059\H,2.7798754105,0.4002485294,-0.3892764916\Br,3.1123750155,2.85 4286916,-0.6912696256\H,1.8165331682,2.1499861883,1.9232971266\Br,4.06 79915857,1.1185816142,2.2252902428\H,1.9394691526,-0.913442166,1.78234 95575\H,1.4326347163,0.0445409582,3.1687619647\H,-0.5662299016,0.86558 75834,1.9116388188\H,-0.5382798817,-0.8950217466,1.9160438594\H,0.4203 196876,-0.9263020397,-0.3776181511\H,-1.0524357342,0.0388497018,-0.382 0231816\\Version=EM64L-G09RevD.01\State=1-A\HF=-5378.0951136\RMSD=4.76 1e-09\RMSF=5.606e-05\Dipole=-1.2619102,-0.6947621,0.\Quadrupole=1.2582 798,0.0357105,-1.2939903,0.9658808,-0.7926862,1.4397717\PG=C02 [X(C6H1 0Br2)]\\@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 8 minutes 19.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 11:19:50 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/379104/Gau-4001.chk" ------------------------------------- C6H10Br2 (R,R)-1,2-dibromocyclohexane ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0210959102,-0.0026901104,0.0003747256 C,0,-0.0135547238,-0.0163872978,1.5337421736 C,0,1.42600338,0.0016037687,2.0746846513 C,0,2.2104726679,1.2017624966,1.529085956 C,0,2.1975917739,1.2251583009,0.0050309126 C,0,0.7639496234,1.2041051109,-0.5405677674 H,0,0.7996331635,1.1942741875,-1.6346931973 H,0,0.2611878257,2.134853493,-0.2482807898 H,0,2.7840197776,0.3927210421,-0.3892283755 Br,0,3.1165193826,2.8467594287,-0.6912215096 H,0,1.8206775353,2.142458701,1.9233452427 Br,0,4.0721359528,1.111054127,2.2253383589 H,0,1.9436135198,-0.9209696533,1.7823976736 H,0,1.4367790834,0.0370134709,3.1688100808 H,0,-0.5620855345,0.8580600961,1.9116869349 H,0,-0.5341355146,-0.9025492339,1.9160919755 H,0,0.4244640547,-0.933829527,-0.377570035 H,0,-1.0482913671,0.0313222145,-0.3819750655 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5379 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0993 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0966 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5379 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0993 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0966 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5341 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0975 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0948 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5243 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.9897 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5341 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0919 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.9897 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0975 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.8677 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 109.5262 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.7041 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 109.6844 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 109.3402 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.623 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8677 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 109.5262 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 110.7041 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 109.6844 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 109.3402 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.623 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.2663 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 109.7521 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 111.1691 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 108.7686 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 108.9721 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 106.7812 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.3018 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 111.2856 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 108.5625 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 110.168 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 111.0073 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 104.2965 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.3018 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 110.168 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 111.0073 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 111.2856 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 108.5625 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 104.2965 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.2663 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 111.1691 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.7521 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 108.9721 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.7686 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.7812 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.8487 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 65.3277 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -177.3808 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 65.3277 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,15) -173.496 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,16) -56.2044 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -177.3808 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,15) -56.2044 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,16) 61.0871 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.8117 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.4685 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -64.6257 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) -65.2714 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,7) 56.3854 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,8) 174.2913 calculate D2E/DX2 analytically ! ! D16 D(18,1,6,5) 178.1413 calculate D2E/DX2 analytically ! ! D17 D(18,1,6,7) -60.2019 calculate D2E/DX2 analytically ! ! D18 D(18,1,6,8) 57.704 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.8117 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -64.6257 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 177.4685 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) -65.2714 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,13) 174.2913 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) 56.3854 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) 178.1413 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,13) 57.704 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,14) -60.2019 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -55.5484 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 67.7542 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -178.0164 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,5) 65.4671 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,11) -171.2303 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,12) -57.0009 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,5) -178.4755 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,11) -55.1729 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,12) 59.0565 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 55.3044 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -68.6342 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) 176.3515 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,6) -68.6342 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,9) 167.4272 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,10) 52.4129 calculate D2E/DX2 analytically ! ! D43 D(12,4,5,6) 176.3515 calculate D2E/DX2 analytically ! ! D44 D(12,4,5,9) 52.4129 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,10) -62.6014 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -55.5484 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -178.4755 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 65.4671 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 67.7542 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -55.1729 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -171.2303 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) -178.0164 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 59.0565 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -57.0009 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.021096 -0.002690 0.000375 2 6 0 -0.013555 -0.016387 1.533742 3 6 0 1.426003 0.001604 2.074685 4 6 0 2.210473 1.201762 1.529086 5 6 0 2.197592 1.225158 0.005031 6 6 0 0.763950 1.204105 -0.540568 7 1 0 0.799633 1.194274 -1.634693 8 1 0 0.261188 2.134853 -0.248281 9 1 0 2.784020 0.392721 -0.389228 10 35 0 3.116519 2.846759 -0.691222 11 1 0 1.820678 2.142459 1.923345 12 35 0 4.072136 1.111054 2.225338 13 1 0 1.943614 -0.920970 1.782398 14 1 0 1.436779 0.037013 3.168810 15 1 0 -0.562086 0.858060 1.911687 16 1 0 -0.534136 -0.902549 1.916092 17 1 0 0.424464 -0.933830 -0.377570 18 1 0 -1.048291 0.031322 -0.381975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533447 0.000000 3 C 2.529205 1.537943 0.000000 4 C 2.961007 2.535786 1.534096 0.000000 5 C 2.535786 2.961007 2.525055 1.524289 0.000000 6 C 1.537943 2.529205 2.953620 2.525055 1.534096 7 H 2.186268 3.487973 3.946427 3.464105 2.154980 8 H 2.170393 2.806943 3.362100 2.798107 2.154384 9 H 2.859513 3.419299 2.840431 2.159499 1.091920 10 Br 4.294450 4.790140 4.313119 2.908041 1.989670 11 H 3.419299 2.859513 2.182185 1.091920 2.159499 12 Br 4.790140 4.294450 2.873255 1.989670 2.908041 13 H 2.806943 2.170393 1.097494 2.154384 2.798107 14 H 3.487973 2.186268 1.094751 2.154980 3.464105 15 H 2.164873 1.099266 2.170849 2.819857 3.374302 16 H 2.177827 1.096576 2.164437 3.480054 3.954950 17 H 1.099266 2.164873 2.809212 3.374302 2.819857 18 H 1.096576 2.177827 3.486860 3.954950 3.480054 6 7 8 9 10 6 C 0.000000 7 H 1.094751 0.000000 8 H 1.097494 1.759759 0.000000 9 H 2.182185 2.476179 3.069132 0.000000 10 Br 2.873255 2.998134 2.975891 2.494807 0.000000 11 H 2.840431 3.821155 2.673579 3.055750 3.001867 12 Br 4.313119 5.061229 4.657283 3.001867 3.525932 13 H 3.362100 4.178452 4.036368 2.673579 4.657283 14 H 3.946427 4.981852 4.178452 3.821155 5.061229 15 H 2.809212 3.813677 2.640727 4.087441 4.925667 16 H 3.486860 4.334015 3.813511 4.242921 5.846596 17 H 2.170849 2.499987 3.075742 2.706913 4.651709 18 H 2.164437 2.517257 2.481422 3.849321 5.036662 11 12 13 14 15 11 H 0.000000 12 Br 2.494807 0.000000 13 H 3.069132 2.975891 0.000000 14 H 2.476179 2.998134 1.759759 0.000000 15 H 2.706913 4.651709 3.075742 2.499987 0.000000 16 H 3.849321 5.036662 2.481422 2.517257 1.760837 17 H 4.087441 4.925667 2.640727 3.813677 3.069991 18 H 4.242921 5.846596 3.813511 4.334015 2.486117 16 17 18 16 H 0.000000 17 H 2.486117 0.000000 18 H 2.533295 1.760837 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 -0.591761 -0.487528 2.955403 2 6 0 0.591761 0.487528 2.955403 3 6 0 1.442505 0.316460 1.685663 4 6 0 0.591761 0.480295 0.419628 5 6 0 -0.591761 -0.480295 0.419628 6 6 0 -1.442505 -0.316460 1.685663 7 1 0 -2.263197 -1.040506 1.659145 8 1 0 -1.899740 0.681216 1.677188 9 1 0 -0.242025 -1.508584 0.307395 10 35 0 -1.753698 -0.180532 -1.167454 11 1 0 0.242025 1.508584 0.307395 12 35 0 1.753698 0.180532 -1.167454 13 1 0 1.899740 -0.681216 1.677188 14 1 0 2.263197 1.040506 1.659145 15 1 0 0.217616 1.519492 3.014176 16 1 0 1.222441 0.331713 3.838830 17 1 0 -0.217616 -1.519492 3.014176 18 1 0 -1.222441 -0.331713 3.838830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8875057 0.8362193 0.4457969 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A symmetry. There are 85 symmetry adapted cartesian basis functions of B symmetry. There are 85 symmetry adapted basis functions of A symmetry. There are 85 symmetry adapted basis functions of B symmetry. 170 basis functions, 374 primitive gaussians, 170 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 930.4823118852 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= 170 RedAO= T EigKep= 5.23D-04 NBF= 85 85 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 85 85 Initial guess from the checkpoint file: "/scratch/webmo-13362/379104/Gau-4001.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 (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (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) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=158605266. 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) = -5378.09511358 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 170 NBasis= 170 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 170 NOA= 58 NOB= 58 NVA= 112 NVB= 112 **** Warning!!: The largest alpha MO coefficient is 0.13962176D+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=158502346. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 2.17D-14 3.33D-09 XBig12= 8.91D+01 4.62D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.17D-14 3.33D-09 XBig12= 1.60D+01 7.57D-01. 30 vectors produced by pass 2 Test12= 2.17D-14 3.33D-09 XBig12= 5.17D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 2.17D-14 3.33D-09 XBig12= 4.79D-03 1.09D-02. 30 vectors produced by pass 4 Test12= 2.17D-14 3.33D-09 XBig12= 1.50D-05 5.11D-04. 29 vectors produced by pass 5 Test12= 2.17D-14 3.33D-09 XBig12= 2.91D-08 2.34D-05. 11 vectors produced by pass 6 Test12= 2.17D-14 3.33D-09 XBig12= 3.06D-11 8.88D-07. 3 vectors produced by pass 7 Test12= 2.17D-14 3.33D-09 XBig12= 3.87D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 193 with 30 vectors. Isotropic polarizability for W= 0.000000 94.41 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 (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (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) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89441-482.89438 -61.85660 -61.85630 -56.37705 Alpha occ. eigenvalues -- -56.37695 -56.37332 -56.37313 -56.37308 -56.37298 Alpha occ. eigenvalues -- -10.25727 -10.25704 -10.20542 -10.20542 -10.20096 Alpha occ. eigenvalues -- -10.20075 -8.56739 -8.56730 -6.52096 -6.52095 Alpha occ. eigenvalues -- -6.50847 -6.50847 -6.50825 -6.50823 -2.63658 Alpha occ. eigenvalues -- -2.63658 -2.63317 -2.63317 -2.63298 -2.63298 Alpha occ. eigenvalues -- -2.62301 -2.62301 -2.62300 -2.62300 -0.87215 Alpha occ. eigenvalues -- -0.79540 -0.78958 -0.73273 -0.70896 -0.62811 Alpha occ. eigenvalues -- -0.61125 -0.57988 -0.49043 -0.46816 -0.46373 Alpha occ. eigenvalues -- -0.44544 -0.41495 -0.39786 -0.39439 -0.37231 Alpha occ. eigenvalues -- -0.37072 -0.34271 -0.32865 -0.32430 -0.28090 Alpha occ. eigenvalues -- -0.27525 -0.26961 -0.25813 Alpha virt. eigenvalues -- -0.01846 0.01147 0.09121 0.09310 0.11765 Alpha virt. eigenvalues -- 0.12224 0.14387 0.15366 0.15798 0.15811 Alpha virt. eigenvalues -- 0.16037 0.16685 0.20184 0.20573 0.22387 Alpha virt. eigenvalues -- 0.23053 0.23622 0.25641 0.28366 0.32234 Alpha virt. eigenvalues -- 0.41150 0.42047 0.42868 0.44125 0.45028 Alpha virt. eigenvalues -- 0.45531 0.47188 0.47889 0.49202 0.49696 Alpha virt. eigenvalues -- 0.50430 0.50995 0.52581 0.53110 0.54487 Alpha virt. eigenvalues -- 0.57214 0.58884 0.59746 0.62082 0.64281 Alpha virt. eigenvalues -- 0.66408 0.67924 0.72071 0.72709 0.76960 Alpha virt. eigenvalues -- 0.78474 0.78691 0.83302 0.83454 0.83703 Alpha virt. eigenvalues -- 0.86567 0.86886 0.88641 0.89541 0.90675 Alpha virt. eigenvalues -- 0.91129 0.93259 0.93887 0.95145 0.97353 Alpha virt. eigenvalues -- 1.02443 1.06935 1.15102 1.18326 1.20240 Alpha virt. eigenvalues -- 1.34777 1.36554 1.38700 1.45372 1.56524 Alpha virt. eigenvalues -- 1.58214 1.59403 1.60867 1.68034 1.71148 Alpha virt. eigenvalues -- 1.72365 1.72559 1.86138 1.86498 1.87811 Alpha virt. eigenvalues -- 1.89465 1.96050 1.97069 1.97509 2.00226 Alpha virt. eigenvalues -- 2.05495 2.07221 2.10137 2.22141 2.24557 Alpha virt. eigenvalues -- 2.32550 2.34908 2.35043 2.36209 2.37158 Alpha virt. eigenvalues -- 2.38969 2.57697 2.59987 2.64198 2.69549 Alpha virt. eigenvalues -- 2.71252 2.75408 4.09656 4.21775 4.22350 Alpha virt. eigenvalues -- 4.52705 4.53175 4.53571 8.64600 8.66046 Alpha virt. eigenvalues -- 73.23609 73.60298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036876 0.375676 -0.044571 -0.011783 -0.037541 0.346386 2 C 0.375676 5.036876 0.346386 -0.037541 -0.011783 -0.044571 3 C -0.044571 0.346386 5.092111 0.337969 -0.035216 -0.012496 4 C -0.011783 -0.037541 0.337969 5.087539 0.330493 -0.035216 5 C -0.037541 -0.011783 -0.035216 0.330493 5.087539 0.337969 6 C 0.346386 -0.044571 -0.012496 -0.035216 0.337969 5.092111 7 H -0.029465 0.004462 0.000021 0.004690 -0.031747 0.372416 8 H -0.038241 -0.004285 -0.000698 -0.006611 -0.039749 0.371363 9 H -0.001935 -0.000290 -0.003951 -0.045855 0.364147 -0.041019 10 Br 0.005029 -0.000086 0.004697 -0.052300 0.262682 -0.050525 11 H -0.000290 -0.001935 -0.041019 0.364147 -0.045855 -0.003951 12 Br -0.000086 0.005029 -0.050525 0.262682 -0.052300 0.004697 13 H -0.004285 -0.038241 0.371363 -0.039749 -0.006611 -0.000698 14 H 0.004462 -0.029465 0.372416 -0.031747 0.004690 0.000021 15 H -0.040800 0.372541 -0.039345 -0.004459 -0.001016 -0.004301 16 H -0.030654 0.369556 -0.029411 0.004254 0.000208 0.004545 17 H 0.372541 -0.040800 -0.004301 -0.001016 -0.004459 -0.039345 18 H 0.369556 -0.030654 0.004545 0.000208 0.004254 -0.029411 7 8 9 10 11 12 1 C -0.029465 -0.038241 -0.001935 0.005029 -0.000290 -0.000086 2 C 0.004462 -0.004285 -0.000290 -0.000086 -0.001935 0.005029 3 C 0.000021 -0.000698 -0.003951 0.004697 -0.041019 -0.050525 4 C 0.004690 -0.006611 -0.045855 -0.052300 0.364147 0.262682 5 C -0.031747 -0.039749 0.364147 0.262682 -0.045855 -0.052300 6 C 0.372416 0.371363 -0.041019 -0.050525 -0.003951 0.004697 7 H 0.559196 -0.032825 -0.005198 -0.000080 -0.000140 -0.000122 8 H -0.032825 0.578147 0.005693 0.000313 0.004662 -0.000061 9 H -0.005198 0.005693 0.564296 -0.041142 0.006208 0.000672 10 Br -0.000080 0.000313 -0.041142 35.009835 0.000672 -0.003168 11 H -0.000140 0.004662 0.006208 0.000672 0.564296 -0.041142 12 Br -0.000122 -0.000061 0.000672 -0.003168 -0.041142 35.009835 13 H -0.000039 0.000161 0.004662 -0.000061 0.005693 0.000313 14 H 0.000013 -0.000039 -0.000140 -0.000122 -0.005198 -0.000080 15 H -0.000042 0.004835 0.000126 -0.000048 0.004017 -0.000052 16 H -0.000151 -0.000030 -0.000012 0.000008 -0.000081 -0.000142 17 H -0.003778 0.005525 0.004017 -0.000052 0.000126 -0.000048 18 H -0.002344 -0.004302 -0.000081 -0.000142 -0.000012 0.000008 13 14 15 16 17 18 1 C -0.004285 0.004462 -0.040800 -0.030654 0.372541 0.369556 2 C -0.038241 -0.029465 0.372541 0.369556 -0.040800 -0.030654 3 C 0.371363 0.372416 -0.039345 -0.029411 -0.004301 0.004545 4 C -0.039749 -0.031747 -0.004459 0.004254 -0.001016 0.000208 5 C -0.006611 0.004690 -0.001016 0.000208 -0.004459 0.004254 6 C -0.000698 0.000021 -0.004301 0.004545 -0.039345 -0.029411 7 H -0.000039 0.000013 -0.000042 -0.000151 -0.003778 -0.002344 8 H 0.000161 -0.000039 0.004835 -0.000030 0.005525 -0.004302 9 H 0.004662 -0.000140 0.000126 -0.000012 0.004017 -0.000081 10 Br -0.000061 -0.000122 -0.000048 0.000008 -0.000052 -0.000142 11 H 0.005693 -0.005198 0.004017 -0.000081 0.000126 -0.000012 12 Br 0.000313 -0.000080 -0.000052 -0.000142 -0.000048 0.000008 13 H 0.578147 -0.032825 0.005525 -0.004302 0.004835 -0.000030 14 H -0.032825 0.559196 -0.003778 -0.002344 -0.000042 -0.000151 15 H 0.005525 -0.003778 0.599336 -0.034626 0.005805 -0.004102 16 H -0.004302 -0.002344 -0.034626 0.580685 -0.004102 -0.002002 17 H 0.004835 -0.000042 0.005805 -0.004102 0.599336 -0.034626 18 H -0.000030 -0.000151 -0.004102 -0.002002 -0.034626 0.580685 Mulliken charges: 1 1 C -0.270874 2 C -0.270874 3 C -0.267976 4 C -0.125704 5 C -0.125704 6 C -0.267976 7 H 0.165133 8 H 0.156142 9 H 0.189804 10 Br -0.135508 11 H 0.189804 12 Br -0.135508 13 H 0.156142 14 H 0.165133 15 H 0.140384 16 H 0.148600 17 H 0.140384 18 H 0.148600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018110 2 C 0.018110 3 C 0.053299 4 C 0.064099 5 C 0.064099 6 C 0.053299 10 Br -0.135508 12 Br -0.135508 APT charges: 1 1 C 0.120743 2 C 0.120743 3 C 0.038265 4 C 0.318313 5 C 0.318313 6 C 0.038265 7 H -0.028989 8 H -0.014595 9 H -0.037777 10 Br -0.302187 11 H -0.037777 12 Br -0.302187 13 H -0.014595 14 H -0.028989 15 H -0.039487 16 H -0.054287 17 H -0.039487 18 H -0.054287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026969 2 C 0.026969 3 C -0.005318 4 C 0.280536 5 C 0.280536 6 C -0.005318 10 Br -0.302187 12 Br -0.302187 Electronic spatial extent (au): = 2258.1555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.6614 Tot= 3.6614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.2005 YY= -72.6607 ZZ= -71.3191 XY= -0.1500 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4737 YY= 1.0661 ZZ= 2.4077 XY= -0.1500 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -65.4267 XYY= 0.0000 XXY= 0.0000 XXZ= -20.2008 XZZ= 0.0000 YZZ= 0.0000 YYZ= -20.8721 XYZ= 2.1449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.0901 YYYY= -170.3249 ZZZZ= -1308.2476 XXXY= -75.9868 XXXZ= 0.0000 YYYX= -75.6103 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -199.2080 XXZZ= -368.7669 YYZZ= -256.0188 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -27.5709 N-N= 9.304823118852D+02 E-N=-1.467117096810D+04 KE= 5.344294836023D+03 Symmetry A KE= 2.674297057814D+03 Symmetry B KE= 2.669997778209D+03 Exact polarizability: 97.992 3.000 72.096 0.000 0.000 113.129 Approx polarizability: 141.387 -2.467 118.294 0.000 0.000 161.580 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 --- -0.0156 -0.0082 0.0153 7.1527 13.4267 18.8135 Low frequencies --- 88.7059 120.1912 162.1759 Diagonal vibrational polarizability: 4.7101992 1.1978722 5.8063173 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 -- 88.6629 120.1860 162.1737 Red. masses -- 3.6710 14.6933 3.0155 Frc consts -- 0.0170 0.1250 0.0467 IR Inten -- 0.0858 0.0092 0.5624 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.11 -0.04 0.07 -0.09 0.05 -0.09 0.12 0.06 2 6 -0.09 0.11 -0.04 -0.07 0.09 0.05 -0.09 0.12 -0.06 3 6 -0.04 0.21 -0.02 -0.01 0.19 0.07 -0.02 -0.15 0.03 4 6 -0.03 0.04 -0.05 -0.04 0.04 0.08 0.03 -0.13 0.01 5 6 0.03 -0.04 -0.05 0.04 -0.04 0.08 0.03 -0.13 -0.01 6 6 0.04 -0.21 -0.02 0.01 -0.19 0.07 -0.02 -0.15 -0.03 7 1 0.15 -0.33 -0.03 0.12 -0.32 0.07 0.08 -0.26 0.00 8 1 -0.11 -0.28 0.03 -0.14 -0.26 0.11 -0.15 -0.21 -0.16 9 1 0.09 -0.01 -0.16 0.12 -0.01 0.03 0.01 -0.14 -0.06 10 35 -0.06 0.05 0.02 0.27 0.08 -0.03 0.02 0.03 0.05 11 1 -0.09 0.01 -0.16 -0.12 0.01 0.03 0.01 -0.14 0.06 12 35 0.06 -0.05 0.02 -0.27 -0.08 -0.03 0.02 0.03 -0.05 13 1 0.11 0.28 0.03 0.14 0.26 0.11 -0.15 -0.21 0.16 14 1 -0.15 0.33 -0.03 -0.12 0.32 0.07 0.08 -0.26 0.00 15 1 -0.29 0.04 -0.08 -0.24 0.04 0.01 -0.09 0.14 -0.31 16 1 -0.08 0.26 -0.03 -0.07 0.22 0.07 -0.16 0.30 0.02 17 1 0.29 -0.04 -0.08 0.24 -0.04 0.01 -0.09 0.14 0.31 18 1 0.08 -0.26 -0.03 0.07 -0.22 0.07 -0.16 0.30 -0.02 4 5 6 B B A Frequencies -- 218.7002 302.7492 303.6050 Red. masses -- 5.5059 3.1458 6.5754 Frc consts -- 0.1552 0.1699 0.3571 IR Inten -- 1.0854 2.9702 7.4125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 -0.06 -0.03 0.01 -0.04 0.02 -0.02 0.28 2 6 -0.20 -0.12 0.06 -0.03 0.01 0.04 -0.02 0.02 0.28 3 6 -0.08 0.11 0.07 0.07 -0.07 0.10 -0.02 0.05 0.23 4 6 0.03 0.07 -0.02 0.15 0.19 0.06 0.03 -0.02 0.12 5 6 0.03 0.07 0.02 0.15 0.19 -0.06 -0.03 0.02 0.12 6 6 -0.08 0.11 -0.07 0.07 -0.07 -0.10 0.02 -0.05 0.23 7 1 -0.18 0.23 -0.23 0.23 -0.25 -0.22 0.06 -0.10 0.24 8 1 0.06 0.18 -0.04 -0.16 -0.17 -0.07 -0.04 -0.08 0.28 9 1 0.05 0.07 0.11 0.28 0.25 -0.14 -0.09 0.01 0.05 10 35 0.05 -0.01 0.12 -0.03 -0.02 -0.01 -0.05 0.00 -0.11 11 1 0.05 0.07 -0.11 0.28 0.25 0.14 0.09 -0.01 0.05 12 35 0.05 -0.01 -0.12 -0.03 -0.02 0.01 0.05 0.00 -0.11 13 1 0.06 0.18 0.04 -0.16 -0.17 0.07 0.04 0.08 0.28 14 1 -0.18 0.23 0.23 0.23 -0.25 0.22 -0.06 0.10 0.24 15 1 -0.23 -0.14 0.19 -0.01 0.02 -0.05 -0.04 0.01 0.32 16 1 -0.21 -0.20 0.05 -0.11 0.04 0.10 0.03 0.02 0.24 17 1 -0.23 -0.14 -0.19 -0.01 0.02 0.05 0.04 -0.01 0.32 18 1 -0.21 -0.20 -0.05 -0.11 0.04 -0.10 -0.03 -0.02 0.24 7 8 9 A B A Frequencies -- 323.3000 337.9959 443.7880 Red. masses -- 1.7186 3.1187 2.8909 Frc consts -- 0.1058 0.2099 0.3355 IR Inten -- 0.1079 0.6944 1.1775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.10 0.05 0.01 -0.02 0.08 -0.04 0.03 -0.10 2 6 0.09 -0.10 0.05 0.01 -0.02 -0.08 0.04 -0.03 -0.10 3 6 -0.01 0.09 -0.05 -0.11 -0.08 -0.13 0.22 0.05 0.02 4 6 -0.04 0.04 -0.03 -0.11 0.17 -0.06 0.09 -0.06 0.10 5 6 0.04 -0.04 -0.03 -0.11 0.17 0.06 -0.09 0.06 0.10 6 6 0.01 -0.09 -0.05 -0.11 -0.08 0.13 -0.22 -0.05 0.02 7 1 0.10 -0.19 -0.03 0.08 -0.29 0.10 -0.02 -0.28 0.03 8 1 -0.13 -0.15 -0.15 -0.36 -0.19 0.26 -0.47 -0.16 0.05 9 1 0.10 -0.02 -0.07 0.00 0.20 0.07 -0.16 0.03 0.14 10 35 0.00 0.01 0.00 0.03 -0.01 0.01 -0.01 0.00 0.00 11 1 -0.10 0.02 -0.07 0.00 0.20 -0.07 0.16 -0.03 0.14 12 35 0.00 -0.01 0.00 0.03 -0.01 -0.01 0.01 0.00 0.00 13 1 0.13 0.15 -0.15 -0.36 -0.19 -0.26 0.47 0.16 0.05 14 1 -0.10 0.19 -0.03 0.08 -0.29 -0.10 0.02 0.28 0.03 15 1 0.27 -0.05 0.31 0.03 -0.01 -0.09 0.07 -0.01 -0.16 16 1 0.15 -0.39 -0.05 0.09 0.01 -0.13 -0.11 -0.03 0.01 17 1 -0.27 0.05 0.31 0.03 -0.01 0.09 -0.07 0.01 -0.16 18 1 -0.15 0.39 -0.05 0.09 0.01 0.13 0.11 0.03 0.01 10 11 12 B A B Frequencies -- 496.8395 684.9217 699.3481 Red. masses -- 2.0933 3.4126 2.6935 Frc consts -- 0.3044 0.9432 0.7762 IR Inten -- 3.5422 27.2646 22.6965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 0.14 -0.02 0.00 -0.06 0.05 -0.02 -0.01 2 6 -0.07 -0.08 -0.14 0.02 0.00 -0.06 0.05 -0.02 0.01 3 6 0.06 0.01 -0.07 0.05 0.02 -0.01 0.05 -0.02 0.06 4 6 0.07 0.02 -0.05 -0.14 0.19 0.20 -0.17 0.05 0.18 5 6 0.07 0.02 0.05 0.14 -0.19 0.20 -0.17 0.05 -0.18 6 6 0.06 0.01 0.07 -0.05 -0.02 -0.01 0.05 -0.02 -0.06 7 1 -0.08 0.18 -0.06 -0.24 0.20 0.02 -0.10 0.14 0.05 8 1 0.25 0.10 0.12 0.24 0.11 -0.20 0.22 0.06 0.05 9 1 0.06 0.02 0.02 0.35 -0.12 0.19 -0.09 0.09 -0.26 10 35 -0.01 0.00 -0.02 -0.02 0.01 -0.02 0.01 -0.01 0.01 11 1 0.06 0.02 -0.02 -0.35 0.12 0.19 -0.09 0.09 0.26 12 35 -0.01 0.00 0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.01 13 1 0.25 0.10 -0.12 -0.24 -0.11 -0.20 0.22 0.06 -0.05 14 1 -0.08 0.18 0.06 0.24 -0.20 0.02 -0.10 0.14 -0.05 15 1 -0.25 -0.13 -0.39 0.02 0.01 -0.10 -0.13 -0.07 -0.31 16 1 -0.07 0.28 -0.08 -0.07 0.01 0.00 -0.08 0.32 0.16 17 1 -0.25 -0.13 0.39 -0.02 -0.01 -0.10 -0.13 -0.07 0.31 18 1 -0.07 0.28 0.08 0.07 -0.01 0.00 -0.08 0.32 -0.16 13 14 15 A A B Frequencies -- 819.5302 852.4607 885.7220 Red. masses -- 1.9207 2.0317 1.4950 Frc consts -- 0.7601 0.8699 0.6910 IR Inten -- 5.0691 4.3127 0.2453 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.03 -0.08 -0.03 0.14 0.04 -0.04 -0.08 2 6 -0.03 -0.08 -0.03 0.08 0.03 0.14 0.04 -0.04 0.08 3 6 -0.11 -0.09 0.00 0.08 -0.04 -0.06 0.03 0.05 0.03 4 6 -0.08 -0.04 0.07 -0.05 0.03 -0.06 -0.03 -0.01 -0.08 5 6 0.08 0.04 0.07 0.05 -0.03 -0.06 -0.03 -0.01 0.08 6 6 0.11 0.09 0.00 -0.08 0.04 -0.06 0.03 0.05 -0.03 7 1 0.43 -0.27 0.03 0.00 -0.05 -0.15 0.23 -0.17 0.04 8 1 -0.29 -0.10 -0.08 -0.20 -0.01 -0.23 -0.21 -0.07 0.04 9 1 0.07 0.03 0.17 0.10 -0.02 -0.03 -0.12 -0.07 0.26 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.07 -0.03 0.17 -0.10 0.02 -0.03 -0.12 -0.07 -0.26 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.29 0.10 -0.08 0.20 0.01 -0.23 -0.21 -0.07 -0.04 14 1 -0.43 0.27 0.03 0.00 0.05 -0.15 0.23 -0.17 -0.04 15 1 -0.01 -0.06 -0.23 0.00 0.03 -0.27 -0.30 -0.14 -0.11 16 1 -0.03 0.09 0.00 0.06 0.44 0.23 -0.09 0.27 0.23 17 1 0.01 0.06 -0.23 0.00 -0.03 -0.27 -0.30 -0.14 0.11 18 1 0.03 -0.09 0.00 -0.06 -0.44 0.23 -0.09 0.27 -0.23 16 17 18 A B B Frequencies -- 911.8716 949.1256 993.1321 Red. masses -- 2.3954 2.3736 2.0043 Frc consts -- 1.1736 1.2598 1.1647 IR Inten -- 7.9693 0.1616 17.7044 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 -0.02 0.11 -0.04 0.07 -0.06 -0.02 0.07 2 6 -0.05 -0.12 -0.02 0.11 -0.04 -0.07 -0.06 -0.02 -0.07 3 6 0.03 -0.01 0.11 -0.16 0.06 0.09 0.09 0.10 -0.06 4 6 0.04 0.13 -0.12 0.06 -0.02 0.06 -0.01 -0.03 0.12 5 6 -0.04 -0.13 -0.12 0.06 -0.02 -0.06 -0.01 -0.03 -0.12 6 6 -0.03 0.01 0.11 -0.16 0.06 -0.09 0.09 0.10 0.06 7 1 -0.02 -0.01 0.49 -0.08 -0.03 -0.15 0.35 -0.20 0.11 8 1 -0.04 0.00 -0.12 -0.23 0.02 -0.20 -0.29 -0.07 -0.06 9 1 0.06 -0.09 -0.18 0.06 -0.03 0.01 -0.16 -0.07 -0.17 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 0.09 -0.18 0.06 -0.03 -0.01 -0.16 -0.07 0.17 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.00 -0.12 -0.23 0.02 0.20 -0.29 -0.07 0.06 14 1 0.02 0.01 0.49 -0.08 -0.03 0.15 0.35 -0.20 -0.11 15 1 -0.04 -0.10 -0.22 -0.18 -0.14 -0.08 -0.19 -0.08 0.21 16 1 -0.24 0.00 0.14 0.38 0.25 -0.21 0.05 -0.12 -0.17 17 1 0.04 0.10 -0.22 -0.18 -0.14 0.08 -0.19 -0.08 -0.21 18 1 0.24 0.00 0.14 0.38 0.25 0.21 0.05 -0.12 0.17 19 20 21 B A A Frequencies -- 1056.5715 1067.0939 1097.7916 Red. masses -- 1.6873 1.6660 3.1903 Frc consts -- 1.1098 1.1177 2.2653 IR Inten -- 0.3982 0.9295 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.09 -0.09 -0.01 -0.02 -0.15 -0.06 -0.09 2 6 0.00 0.01 0.09 0.09 0.01 -0.02 0.15 0.06 -0.09 3 6 -0.06 -0.01 -0.11 -0.07 0.03 0.00 0.00 0.01 0.18 4 6 0.07 -0.01 0.05 0.10 0.05 0.05 -0.14 -0.06 -0.08 5 6 0.07 -0.01 -0.05 -0.10 -0.05 0.05 0.14 0.06 -0.08 6 6 -0.06 -0.01 0.11 0.07 -0.03 0.00 0.00 -0.01 0.18 7 1 -0.11 0.03 0.44 0.06 -0.02 0.27 0.00 0.01 -0.02 8 1 0.03 0.03 -0.01 0.06 -0.03 -0.08 0.02 0.00 0.35 9 1 0.30 0.08 -0.18 -0.17 -0.06 -0.03 0.26 0.11 -0.19 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.30 0.08 0.18 0.17 0.06 -0.03 -0.26 -0.11 -0.19 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.03 0.01 -0.06 0.03 -0.08 -0.02 0.00 0.35 14 1 -0.11 0.03 -0.44 -0.06 0.02 0.27 0.00 -0.01 -0.02 15 1 -0.29 -0.09 0.09 0.15 0.05 -0.20 0.31 0.13 -0.19 16 1 -0.01 0.13 0.12 0.41 0.26 -0.21 0.06 0.03 -0.03 17 1 -0.29 -0.09 -0.09 -0.15 -0.05 -0.20 -0.31 -0.13 -0.19 18 1 -0.01 0.13 -0.12 -0.41 -0.26 -0.21 -0.06 -0.03 -0.03 22 23 24 A B B Frequencies -- 1110.4754 1144.5100 1186.4709 Red. masses -- 1.6302 1.4469 1.1676 Frc consts -- 1.1844 1.1167 0.9684 IR Inten -- 0.3602 4.4272 36.6546 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.01 0.00 0.01 0.03 0.01 0.01 -0.03 2 6 -0.03 0.09 -0.01 0.00 0.01 -0.03 0.01 0.01 0.03 3 6 0.03 -0.08 0.00 0.05 -0.03 0.04 -0.02 -0.01 -0.01 4 6 0.01 0.09 -0.07 -0.08 0.01 -0.09 0.03 0.02 -0.06 5 6 -0.01 -0.09 -0.07 -0.08 0.01 0.09 0.03 0.02 0.06 6 6 -0.03 0.08 0.00 0.05 -0.03 -0.04 -0.02 -0.01 0.01 7 1 0.11 -0.09 0.10 0.01 0.01 0.10 -0.04 0.02 -0.11 8 1 -0.23 -0.02 0.23 0.10 -0.01 -0.49 0.02 0.00 -0.02 9 1 0.10 -0.12 0.43 0.23 0.14 -0.11 -0.45 -0.06 -0.51 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.10 0.12 0.43 0.23 0.14 0.11 -0.45 -0.06 0.51 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.23 0.02 0.23 0.10 -0.01 0.49 0.02 0.00 0.02 14 1 -0.11 0.09 0.10 0.01 0.01 -0.10 -0.04 0.02 0.11 15 1 0.04 0.09 0.22 -0.23 -0.09 0.20 -0.08 -0.02 0.05 16 1 0.17 -0.09 -0.17 0.12 -0.01 -0.12 0.05 0.06 0.01 17 1 -0.04 -0.09 0.22 -0.23 -0.09 -0.20 -0.08 -0.02 -0.05 18 1 -0.17 0.09 -0.17 0.12 -0.01 0.12 0.05 0.06 -0.01 25 26 27 A A B Frequencies -- 1230.2040 1240.5217 1291.6188 Red. masses -- 1.3884 1.4479 1.2745 Frc consts -- 1.2380 1.3128 1.2527 IR Inten -- 22.0911 7.2007 5.4728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.01 0.01 0.09 0.01 -0.02 0.05 -0.04 2 6 0.07 -0.03 -0.01 -0.01 -0.09 0.01 -0.02 0.05 0.04 3 6 -0.06 0.05 0.01 0.03 0.05 -0.02 0.03 -0.06 -0.04 4 6 0.06 0.03 -0.03 -0.03 -0.07 -0.03 -0.01 0.01 0.04 5 6 -0.06 -0.03 -0.03 0.03 0.07 -0.03 -0.01 0.01 -0.04 6 6 0.06 -0.05 0.01 -0.03 -0.05 -0.02 0.03 -0.06 0.04 7 1 0.01 0.02 -0.31 -0.15 0.07 0.19 -0.05 0.04 -0.33 8 1 0.10 -0.03 0.14 0.12 0.02 0.17 0.13 -0.02 0.14 9 1 -0.08 -0.10 0.44 0.26 0.10 0.33 -0.08 -0.05 0.26 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.08 0.10 0.44 -0.26 -0.10 0.33 -0.08 -0.05 -0.26 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.10 0.03 0.14 -0.12 -0.02 0.17 0.13 -0.02 -0.14 14 1 -0.01 -0.02 -0.31 0.15 -0.07 0.19 -0.05 0.04 0.33 15 1 0.01 -0.04 -0.14 -0.19 -0.15 -0.03 -0.29 -0.06 0.26 16 1 -0.26 0.00 0.23 0.26 0.19 -0.13 0.26 0.12 -0.15 17 1 -0.01 0.04 -0.14 0.19 0.15 -0.03 -0.29 -0.06 -0.26 18 1 0.26 0.00 0.23 -0.26 -0.19 -0.13 0.26 0.12 0.15 28 29 30 A B B Frequencies -- 1310.0348 1324.1823 1377.2081 Red. masses -- 1.2335 1.2671 1.3484 Frc consts -- 1.2473 1.3090 1.5068 IR Inten -- 7.6069 1.7735 0.1881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 0.00 0.03 0.07 0.02 0.05 2 6 0.01 -0.06 0.00 -0.01 0.00 -0.03 0.07 0.02 -0.05 3 6 0.02 -0.02 0.00 0.00 -0.04 0.06 -0.02 -0.02 -0.07 4 6 -0.03 0.07 0.01 0.04 0.06 0.02 0.01 0.02 0.04 5 6 0.03 -0.07 0.01 0.04 0.06 -0.02 0.01 0.02 -0.04 6 6 -0.02 0.02 0.00 0.00 -0.04 -0.06 -0.02 -0.02 0.07 7 1 0.02 -0.01 -0.27 -0.07 0.02 0.49 -0.07 0.05 -0.21 8 1 -0.05 0.01 0.38 0.10 0.00 -0.06 -0.01 -0.01 -0.33 9 1 -0.25 -0.13 -0.25 -0.36 -0.11 0.27 -0.12 -0.05 0.15 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.25 0.13 -0.25 -0.36 -0.11 -0.27 -0.12 -0.05 -0.15 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 -0.01 0.38 0.10 0.00 0.06 -0.01 -0.01 0.33 14 1 -0.02 0.01 -0.27 -0.07 0.02 -0.49 -0.07 0.05 0.21 15 1 -0.23 -0.16 0.03 -0.05 -0.02 0.05 -0.15 -0.07 0.04 16 1 0.17 0.09 -0.10 0.03 -0.05 -0.06 -0.40 -0.19 0.25 17 1 0.23 0.16 0.03 -0.05 -0.02 -0.05 -0.15 -0.07 -0.04 18 1 -0.17 -0.09 -0.10 0.03 -0.05 0.06 -0.40 -0.19 -0.25 31 32 33 A B A Frequencies -- 1379.7293 1387.9341 1389.8686 Red. masses -- 1.3215 1.4014 1.3465 Frc consts -- 1.4822 1.5905 1.5326 IR Inten -- 0.2008 4.2564 4.6920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.04 0.04 0.08 0.00 0.01 0.00 2 6 0.00 0.00 0.03 0.04 0.04 -0.08 0.00 -0.01 0.00 3 6 -0.01 0.00 -0.11 -0.01 -0.01 0.08 -0.02 -0.03 0.01 4 6 0.01 0.01 0.03 0.00 -0.02 -0.02 0.11 0.03 0.03 5 6 -0.01 -0.01 0.03 0.00 -0.02 0.02 -0.11 -0.03 0.03 6 6 0.01 0.00 -0.11 -0.01 -0.01 -0.08 0.02 0.03 0.01 7 1 0.03 -0.04 0.27 -0.02 0.00 0.06 0.03 0.03 -0.26 8 1 0.03 0.01 0.49 0.01 0.01 0.47 -0.10 -0.02 0.06 9 1 0.09 0.04 -0.13 0.12 0.03 -0.14 0.56 0.22 -0.18 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 -0.04 -0.13 0.12 0.03 0.14 -0.56 -0.22 -0.18 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.01 0.49 0.01 0.01 -0.47 0.10 0.02 0.06 14 1 -0.03 0.04 0.27 -0.02 0.00 -0.06 -0.03 -0.03 -0.26 15 1 0.22 0.10 -0.14 -0.26 -0.09 0.27 -0.09 -0.04 0.00 16 1 -0.19 -0.03 0.16 -0.22 -0.11 0.08 0.04 -0.01 -0.03 17 1 -0.22 -0.10 -0.14 -0.26 -0.09 -0.27 0.09 0.04 0.00 18 1 0.19 0.03 0.16 -0.22 -0.11 -0.08 -0.04 0.01 -0.03 34 35 36 A A B Frequencies -- 1401.3224 1513.9158 1516.1383 Red. masses -- 1.4679 1.0894 1.0909 Frc consts -- 1.6983 1.4711 1.4775 IR Inten -- 1.9769 0.8741 2.6584 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.04 0.04 0.00 0.02 -0.03 0.01 0.03 -0.03 2 6 -0.13 -0.04 0.04 0.00 -0.02 -0.03 0.01 0.03 0.03 3 6 0.02 0.03 0.03 0.04 -0.01 0.01 0.04 0.00 0.01 4 6 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 6 6 -0.02 -0.03 0.03 -0.04 0.01 0.01 0.04 0.00 -0.01 7 1 -0.04 0.01 -0.30 0.25 -0.30 -0.04 -0.17 0.22 0.01 8 1 0.06 0.01 0.02 0.35 0.18 -0.02 -0.27 -0.13 0.05 9 1 -0.02 -0.02 0.04 0.05 0.02 -0.01 0.02 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 0.02 0.04 -0.05 -0.02 -0.01 0.02 0.01 0.02 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.01 0.02 -0.35 -0.18 -0.02 -0.27 -0.13 -0.05 14 1 0.04 -0.01 -0.30 -0.25 0.30 -0.04 -0.17 0.22 -0.01 15 1 0.47 0.19 -0.27 0.12 0.01 0.28 -0.22 -0.04 -0.34 16 1 0.16 0.02 -0.16 -0.05 0.29 0.07 0.10 -0.37 -0.12 17 1 -0.47 -0.19 -0.27 -0.12 -0.01 0.28 -0.22 -0.04 0.34 18 1 -0.16 -0.02 -0.16 0.05 -0.29 0.07 0.10 -0.37 0.12 37 38 39 B A A Frequencies -- 1520.3650 1532.4239 3033.4655 Red. masses -- 1.0804 1.0968 1.0695 Frc consts -- 1.4714 1.5175 5.7985 IR Inten -- 13.5504 0.9335 16.5444 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.02 0.03 -0.04 -0.01 0.05 -0.02 2 6 0.01 0.03 0.02 -0.02 -0.03 -0.04 0.01 -0.05 -0.02 3 6 -0.05 0.01 0.00 -0.04 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.01 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 7 1 0.25 -0.31 -0.02 -0.18 0.24 0.00 0.02 0.02 0.00 8 1 0.36 0.19 0.01 -0.27 -0.14 0.01 -0.03 0.06 0.00 9 1 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.36 0.19 -0.01 0.27 0.14 0.01 0.03 -0.06 0.00 14 1 0.25 -0.31 0.02 0.18 -0.24 0.00 -0.02 -0.02 0.00 15 1 -0.16 -0.03 -0.25 0.22 0.04 0.34 -0.23 0.63 0.03 16 1 0.05 -0.27 -0.08 -0.09 0.37 0.09 0.12 -0.04 0.15 17 1 -0.16 -0.03 0.25 -0.22 -0.04 0.34 0.23 -0.63 0.03 18 1 0.05 -0.27 0.08 0.09 -0.37 0.09 -0.12 0.04 0.15 40 41 42 B B A Frequencies -- 3038.1486 3055.7727 3056.4661 Red. masses -- 1.0629 1.0650 1.0645 Frc consts -- 5.7804 5.8595 5.8589 IR Inten -- 29.5101 16.1301 0.7694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.01 2 6 0.00 0.04 0.03 -0.01 0.00 -0.01 0.01 0.00 0.01 3 6 0.00 -0.01 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 7 1 0.01 0.00 0.00 -0.22 -0.21 -0.01 -0.22 -0.21 -0.01 8 1 -0.06 0.13 0.00 -0.24 0.55 0.00 -0.25 0.56 0.00 9 1 0.00 0.00 0.00 0.02 -0.05 -0.01 0.01 -0.03 0.00 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.02 -0.05 0.01 -0.01 0.03 0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.13 0.00 -0.24 0.55 0.00 0.25 -0.56 0.00 14 1 0.01 0.00 0.00 -0.22 -0.21 0.01 0.22 0.21 -0.01 15 1 0.21 -0.55 -0.02 -0.01 0.02 0.00 0.01 -0.01 0.00 16 1 -0.21 0.07 -0.29 0.12 -0.03 0.16 -0.09 0.02 -0.12 17 1 0.21 -0.55 0.02 -0.01 0.02 0.00 -0.01 0.01 0.00 18 1 -0.21 0.07 0.29 0.12 -0.03 -0.16 0.09 -0.02 -0.12 43 44 45 A B A Frequencies -- 3085.2899 3089.2514 3106.5614 Red. masses -- 1.0941 1.1003 1.0975 Frc consts -- 6.1362 6.1867 6.2402 IR Inten -- 41.8779 44.6748 0.0814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.04 -0.04 0.04 0.04 0.00 0.00 0.00 2 6 0.04 -0.02 0.04 -0.04 0.04 -0.04 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.03 0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.03 -0.05 0.00 7 1 0.06 0.05 0.00 0.12 0.11 0.00 0.44 0.39 0.01 8 1 0.05 -0.12 0.00 0.04 -0.09 0.00 -0.12 0.24 0.00 9 1 0.00 0.02 0.00 -0.01 0.03 0.00 0.09 -0.27 -0.03 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 -0.01 0.03 0.00 -0.09 0.27 -0.03 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.12 0.00 0.04 -0.09 0.00 0.12 -0.24 0.00 14 1 -0.06 -0.05 0.00 0.12 0.11 0.00 -0.44 -0.39 0.01 15 1 -0.06 0.18 0.02 0.12 -0.34 -0.02 0.02 -0.04 0.00 16 1 -0.38 0.10 -0.53 0.33 -0.08 0.46 0.00 0.00 0.00 17 1 0.06 -0.18 0.02 0.12 -0.34 0.02 -0.02 0.04 0.00 18 1 0.38 -0.10 -0.53 0.33 -0.08 -0.46 0.00 0.00 0.00 46 47 48 B A B Frequencies -- 3107.0760 3122.4916 3136.4101 Red. masses -- 1.0996 1.0893 1.0890 Frc consts -- 6.2545 6.2577 6.3116 IR Inten -- 29.7265 1.6626 16.7237 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.06 0.00 0.01 0.02 0.00 0.00 -0.02 0.00 4 6 -0.01 0.02 0.00 -0.02 0.05 -0.01 0.02 -0.05 0.01 5 6 -0.01 0.02 0.00 0.02 -0.05 -0.01 0.02 -0.05 -0.01 6 6 -0.03 -0.06 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.00 7 1 0.45 0.40 0.01 0.18 0.16 0.00 0.11 0.10 0.00 8 1 -0.13 0.26 0.00 -0.06 0.13 0.00 -0.06 0.13 0.00 9 1 0.06 -0.19 -0.02 -0.20 0.61 0.08 -0.20 0.64 0.08 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.19 0.02 0.20 -0.61 0.08 -0.20 0.64 -0.08 12 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.13 0.26 0.00 0.06 -0.13 0.00 -0.06 0.13 0.00 14 1 0.45 0.40 -0.01 -0.18 -0.16 0.00 0.11 0.10 0.00 15 1 -0.04 0.10 0.01 0.01 -0.04 0.00 -0.02 0.04 0.01 16 1 -0.02 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 17 1 -0.04 0.10 -0.01 -0.01 0.04 0.00 -0.02 0.04 -0.01 18 1 -0.02 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 35 and mass 78.91834 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 -- 2033.498184 2158.215298 4048.348498 X 0.989939 0.000000 -0.141494 Y 0.141494 0.000000 0.989939 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) 0.04259 0.04013 0.02139 Rotational constants (GHZ): 0.88751 0.83622 0.44580 Zero-point vibrational energy 397778.8 (Joules/Mol) 95.07142 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 127.57 172.92 233.33 314.66 435.59 (Kelvin) 436.82 465.16 486.30 638.51 714.84 985.45 1006.20 1179.12 1226.50 1274.35 1311.98 1365.58 1428.89 1520.17 1535.31 1579.48 1597.72 1646.69 1707.06 1769.99 1784.83 1858.35 1884.85 1905.20 1981.49 1985.12 1996.93 1999.71 2016.19 2178.18 2181.38 2187.46 2204.81 4364.47 4371.21 4396.57 4397.57 4439.04 4444.74 4469.64 4470.38 4492.56 4512.59 Zero-point correction= 0.151506 (Hartree/Particle) Thermal correction to Energy= 0.159866 Thermal correction to Enthalpy= 0.160810 Thermal correction to Gibbs Free Energy= 0.116901 Sum of electronic and zero-point Energies= -5377.943608 Sum of electronic and thermal Energies= -5377.935248 Sum of electronic and thermal Enthalpies= -5377.934304 Sum of electronic and thermal Free Energies= -5377.978212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.317 30.720 92.414 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.327 Rotational 0.889 2.981 29.875 Vibrational 98.540 24.758 20.212 Vibration 1 0.601 1.957 3.689 Vibration 2 0.609 1.932 3.097 Vibration 3 0.622 1.889 2.524 Vibration 4 0.646 1.813 1.970 Vibration 5 0.694 1.668 1.402 Vibration 6 0.695 1.667 1.397 Vibration 7 0.708 1.629 1.293 Vibration 8 0.718 1.600 1.222 Vibration 9 0.803 1.375 0.815 Vibration 10 0.852 1.257 0.666 Q Log10(Q) Ln(Q) Total Bot 0.169533D-53 -53.770745 -123.811715 Total V=0 0.826051D+16 15.917007 36.650263 Vib (Bot) 0.153847D-67 -67.812911 -156.144997 Vib (Bot) 1 0.231949D+01 0.365392 0.841347 Vib (Bot) 2 0.170027D+01 0.230518 0.530787 Vib (Bot) 3 0.124576D+01 0.095435 0.219746 Vib (Bot) 4 0.904943D+00 -0.043379 -0.099883 Vib (Bot) 5 0.627191D+00 -0.202600 -0.466505 Vib (Bot) 6 0.625119D+00 -0.204037 -0.469814 Vib (Bot) 7 0.580298D+00 -0.236349 -0.544213 Vib (Bot) 8 0.550065D+00 -0.259586 -0.597719 Vib (Bot) 9 0.388358D+00 -0.410767 -0.945827 Vib (Bot) 10 0.331724D+00 -0.479223 -1.103452 Vib (V=0) 0.749620D+02 1.874841 4.316982 Vib (V=0) 1 0.287277D+01 0.458301 1.055276 Vib (V=0) 2 0.227226D+01 0.356459 0.820777 Vib (V=0) 3 0.184236D+01 0.265374 0.611045 Vib (V=0) 4 0.153389D+01 0.185793 0.427805 Vib (V=0) 5 0.130210D+01 0.114645 0.263980 Vib (V=0) 6 0.130048D+01 0.114105 0.262736 Vib (V=0) 7 0.126599D+01 0.102431 0.235857 Vib (V=0) 8 0.124335D+01 0.094594 0.217811 Vib (V=0) 9 0.113311D+01 0.054270 0.124962 Vib (V=0) 10 0.110003D+01 0.041406 0.095341 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.146063D+09 8.164541 18.799551 Rotational 0.754440D+06 5.877625 13.533731 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010692 -0.000067879 0.000101238 2 6 -0.000063076 0.000027266 -0.000101238 3 6 0.000034833 -0.000025721 0.000159998 4 6 -0.000035877 0.000077449 -0.000174772 5 6 0.000046258 -0.000071734 0.000174772 6 6 -0.000003106 0.000043189 -0.000159998 7 1 0.000012927 0.000001293 0.000014531 8 1 -0.000006565 -0.000022426 -0.000005280 9 1 -0.000005282 -0.000006842 0.000007219 10 35 0.000012271 -0.000005652 -0.000034059 11 1 -0.000008606 -0.000000804 -0.000007219 12 35 0.000001787 0.000013391 0.000034059 13 1 -0.000022461 0.000006445 0.000005280 14 1 0.000008006 0.000010232 -0.000014531 15 1 0.000003000 -0.000010392 -0.000001107 16 1 0.000008086 0.000037100 -0.000024635 17 1 -0.000007177 0.000008093 0.000001107 18 1 0.000035674 -0.000013008 0.000024635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174772 RMS 0.000056064 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082834 RMS 0.000019934 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 --- 0.00449 0.00483 0.00559 0.01613 0.01641 Eigenvalues --- 0.03252 0.03767 0.03872 0.04042 0.04047 Eigenvalues --- 0.04324 0.04535 0.04821 0.04849 0.05522 Eigenvalues --- 0.06071 0.06604 0.07079 0.07181 0.07685 Eigenvalues --- 0.07879 0.08135 0.08217 0.09223 0.10277 Eigenvalues --- 0.13040 0.13554 0.14396 0.15887 0.19235 Eigenvalues --- 0.19759 0.22751 0.24766 0.25606 0.26574 Eigenvalues --- 0.27311 0.28367 0.29792 0.32797 0.32876 Eigenvalues --- 0.33311 0.33366 0.33735 0.33933 0.34257 Eigenvalues --- 0.34331 0.34635 0.34692 Angle between quadratic step and forces= 65.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068584 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.12D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89780 -0.00007 0.00000 -0.00025 -0.00025 2.89755 R2 2.90629 0.00005 0.00000 0.00023 0.00023 2.90652 R3 2.07731 -0.00002 0.00000 -0.00006 -0.00006 2.07725 R4 2.07223 -0.00004 0.00000 -0.00010 -0.00010 2.07213 R5 2.90629 0.00005 0.00000 0.00023 0.00023 2.90652 R6 2.07731 -0.00002 0.00000 -0.00006 -0.00006 2.07725 R7 2.07223 -0.00004 0.00000 -0.00010 -0.00010 2.07213 R8 2.89902 0.00004 0.00000 0.00022 0.00022 2.89924 R9 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R10 2.06878 -0.00002 0.00000 -0.00011 -0.00011 2.06868 R11 2.88049 -0.00008 0.00000 -0.00053 -0.00053 2.87996 R12 2.06343 -0.00001 0.00000 -0.00002 -0.00002 2.06341 R13 3.75993 0.00002 0.00000 0.00021 0.00021 3.76014 R14 2.89902 0.00004 0.00000 0.00022 0.00022 2.89924 R15 2.06343 -0.00001 0.00000 -0.00002 -0.00002 2.06341 R16 3.75993 0.00002 0.00000 0.00021 0.00021 3.76014 R17 2.06878 -0.00002 0.00000 -0.00011 -0.00011 2.06868 R18 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A1 1.93501 0.00002 0.00000 0.00024 0.00024 1.93524 A2 1.91159 0.00000 0.00000 0.00020 0.00020 1.91179 A3 1.93215 -0.00001 0.00000 -0.00032 -0.00032 1.93184 A4 1.91435 0.00000 0.00000 -0.00009 -0.00009 1.91426 A5 1.90835 -0.00001 0.00000 0.00002 0.00002 1.90837 A6 1.86092 0.00000 0.00000 -0.00006 -0.00006 1.86086 A7 1.93501 0.00002 0.00000 0.00024 0.00024 1.93524 A8 1.91159 0.00000 0.00000 0.00020 0.00020 1.91179 A9 1.93215 -0.00001 0.00000 -0.00032 -0.00032 1.93184 A10 1.91435 0.00000 0.00000 -0.00009 -0.00009 1.91426 A11 1.90835 -0.00001 0.00000 0.00002 0.00002 1.90837 A12 1.86092 0.00000 0.00000 -0.00006 -0.00006 1.86086 A13 1.94196 -0.00004 0.00000 -0.00042 -0.00042 1.94155 A14 1.91553 0.00000 0.00000 -0.00019 -0.00019 1.91535 A15 1.94027 0.00002 0.00000 0.00035 0.00035 1.94061 A16 1.89837 0.00001 0.00000 -0.00002 -0.00002 1.89835 A17 1.90192 0.00002 0.00000 0.00020 0.00020 1.90212 A18 1.86368 -0.00001 0.00000 0.00010 0.00010 1.86378 A19 1.94258 0.00002 0.00000 -0.00011 -0.00011 1.94247 A20 1.94230 0.00000 0.00000 -0.00007 -0.00007 1.94224 A21 1.89477 -0.00003 0.00000 -0.00022 -0.00022 1.89455 A22 1.92279 0.00000 0.00000 0.00020 0.00020 1.92299 A23 1.93744 0.00001 0.00000 0.00028 0.00028 1.93772 A24 1.82032 0.00000 0.00000 -0.00008 -0.00008 1.82024 A25 1.94258 0.00002 0.00000 -0.00011 -0.00011 1.94247 A26 1.92279 0.00000 0.00000 0.00020 0.00020 1.92299 A27 1.93744 0.00001 0.00000 0.00028 0.00028 1.93772 A28 1.94230 0.00000 0.00000 -0.00007 -0.00007 1.94224 A29 1.89477 -0.00003 0.00000 -0.00022 -0.00022 1.89455 A30 1.82032 0.00000 0.00000 -0.00008 -0.00008 1.82024 A31 1.94196 -0.00004 0.00000 -0.00042 -0.00042 1.94155 A32 1.94027 0.00002 0.00000 0.00035 0.00035 1.94061 A33 1.91553 0.00000 0.00000 -0.00019 -0.00019 1.91535 A34 1.90192 0.00002 0.00000 0.00020 0.00020 1.90212 A35 1.89837 0.00001 0.00000 -0.00002 -0.00002 1.89835 A36 1.86368 -0.00001 0.00000 0.00010 0.00010 1.86378 D1 -0.97474 -0.00002 0.00000 0.00038 0.00038 -0.97436 D2 1.14018 -0.00001 0.00000 0.00055 0.00055 1.14073 D3 -3.09588 -0.00001 0.00000 0.00041 0.00041 -3.09547 D4 1.14018 -0.00001 0.00000 0.00055 0.00055 1.14073 D5 -3.02808 0.00000 0.00000 0.00072 0.00072 -3.02735 D6 -0.98095 0.00000 0.00000 0.00058 0.00058 -0.98037 D7 -3.09588 -0.00001 0.00000 0.00041 0.00041 -3.09547 D8 -0.98095 0.00000 0.00000 0.00058 0.00058 -0.98037 D9 1.06617 -0.00001 0.00000 0.00044 0.00044 1.06661 D10 0.97410 -0.00001 0.00000 -0.00025 -0.00025 0.97385 D11 3.09741 0.00000 0.00000 -0.00004 -0.00004 3.09737 D12 -1.12793 0.00001 0.00000 0.00017 0.00017 -1.12776 D13 -1.13920 -0.00002 0.00000 -0.00058 -0.00058 -1.13978 D14 0.98411 -0.00001 0.00000 -0.00038 -0.00038 0.98373 D15 3.04196 -0.00001 0.00000 -0.00016 -0.00016 3.04179 D16 3.10915 -0.00002 0.00000 -0.00047 -0.00047 3.10868 D17 -1.05072 -0.00001 0.00000 -0.00027 -0.00027 -1.05099 D18 1.00712 0.00000 0.00000 -0.00005 -0.00005 1.00707 D19 0.97410 -0.00001 0.00000 -0.00025 -0.00025 0.97385 D20 -1.12793 0.00001 0.00000 0.00017 0.00017 -1.12776 D21 3.09741 0.00000 0.00000 -0.00004 -0.00004 3.09737 D22 -1.13920 -0.00002 0.00000 -0.00058 -0.00058 -1.13978 D23 3.04196 -0.00001 0.00000 -0.00016 -0.00016 3.04179 D24 0.98411 -0.00001 0.00000 -0.00038 -0.00038 0.98373 D25 3.10915 -0.00002 0.00000 -0.00047 -0.00047 3.10868 D26 1.00712 0.00000 0.00000 -0.00005 -0.00005 1.00707 D27 -1.05072 -0.00001 0.00000 -0.00027 -0.00027 -1.05099 D28 -0.96950 0.00000 0.00000 -0.00061 -0.00061 -0.97012 D29 1.18253 0.00002 0.00000 -0.00049 -0.00049 1.18204 D30 -3.10697 0.00000 0.00000 -0.00074 -0.00074 -3.10771 D31 1.14262 -0.00002 0.00000 -0.00112 -0.00112 1.14149 D32 -2.98853 0.00000 0.00000 -0.00100 -0.00100 -2.98953 D33 -0.99485 -0.00002 0.00000 -0.00125 -0.00125 -0.99610 D34 -3.11499 -0.00001 0.00000 -0.00091 -0.00091 -3.11589 D35 -0.96295 0.00000 0.00000 -0.00078 -0.00078 -0.96373 D36 1.03073 -0.00002 0.00000 -0.00104 -0.00104 1.02969 D37 0.96524 0.00003 0.00000 0.00129 0.00129 0.96654 D38 -1.19789 0.00002 0.00000 0.00132 0.00132 -1.19657 D39 3.07791 0.00001 0.00000 0.00113 0.00113 3.07904 D40 -1.19789 0.00002 0.00000 0.00132 0.00132 -1.19657 D41 2.92216 0.00001 0.00000 0.00134 0.00134 2.92350 D42 0.91478 0.00000 0.00000 0.00115 0.00115 0.91593 D43 3.07791 0.00001 0.00000 0.00113 0.00113 3.07904 D44 0.91478 0.00000 0.00000 0.00115 0.00115 0.91593 D45 -1.09260 -0.00001 0.00000 0.00096 0.00096 -1.09164 D46 -0.96950 0.00000 0.00000 -0.00061 -0.00061 -0.97012 D47 -3.11499 -0.00001 0.00000 -0.00091 -0.00091 -3.11589 D48 1.14262 -0.00002 0.00000 -0.00112 -0.00112 1.14149 D49 1.18253 0.00002 0.00000 -0.00049 -0.00049 1.18204 D50 -0.96295 0.00000 0.00000 -0.00078 -0.00078 -0.96373 D51 -2.98853 0.00000 0.00000 -0.00100 -0.00100 -2.98953 D52 -3.10697 0.00000 0.00000 -0.00074 -0.00074 -3.10771 D53 1.03073 -0.00002 0.00000 -0.00104 -0.00104 1.02969 D54 -0.99485 -0.00002 0.00000 -0.00125 -0.00125 -0.99610 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 6 minutes 38.3 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 11:20:23 2019.