Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379103/Gau-2965.inp" -scrdir="/scratch/webmo-13362/379103/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2966. 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 (S,S)-1,2-dibromocyclohexane ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 Br 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 Br 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 6 D12 0 H 2 B15 1 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.53478 B2 1.53395 B3 1.53478 B4 1.53904 B5 1.53904 B6 1.97342 B7 1.11522 B8 1.11522 B9 1.97342 B10 1.11624 B11 1.11691 B12 1.11611 B13 1.11674 B14 1.11611 B15 1.11674 B16 1.11624 B17 1.11691 A1 110.44599 A2 110.44599 A3 111.28715 A4 111.28715 A5 108.58333 A6 109.25604 A7 110.055 A8 112.37877 A9 108.64292 A10 109.00664 A11 109.70062 A12 109.89429 A13 109.62231 A14 109.98057 A15 108.64292 A16 109.00664 D1 57.75492 D2 -57.30048 D3 -57.30048 D4 179.58839 D5 -65.83874 D6 66.5169 D7 -176.24348 D8 63.88583 D9 -179.40367 D10 -63.18701 D11 179.27069 D12 63.68808 D13 -178.76516 D14 63.88583 D15 -179.40367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 estimate D2E/DX2 ! ! R2 R(1,6) 1.539 estimate D2E/DX2 ! ! R3 R(1,17) 1.1162 estimate D2E/DX2 ! ! R4 R(1,18) 1.1169 estimate D2E/DX2 ! ! R5 R(2,3) 1.5339 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) 1.5348 estimate D2E/DX2 ! ! R9 R(3,13) 1.1161 estimate D2E/DX2 ! ! R10 R(3,14) 1.1167 estimate D2E/DX2 ! ! R11 R(4,5) 1.539 estimate D2E/DX2 ! ! R12 R(4,11) 1.1162 estimate D2E/DX2 ! ! R13 R(4,12) 1.1169 estimate D2E/DX2 ! ! R14 R(5,6) 1.5454 estimate D2E/DX2 ! ! R15 R(5,9) 1.1152 estimate D2E/DX2 ! ! R16 R(5,10) 1.9734 estimate D2E/DX2 ! ! R17 R(6,7) 1.9734 estimate D2E/DX2 ! ! R18 R(6,8) 1.1152 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.2872 estimate D2E/DX2 ! ! A2 A(2,1,17) 108.6429 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.0066 estimate D2E/DX2 ! ! A4 A(6,1,17) 109.9453 estimate D2E/DX2 ! ! A5 A(6,1,18) 110.4845 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.3717 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.446 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.6223 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.9806 estimate D2E/DX2 ! ! A10 A(3,2,15) 109.7006 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.8943 estimate D2E/DX2 ! ! A12 A(15,2,16) 107.1363 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.446 estimate D2E/DX2 ! ! A14 A(2,3,13) 109.7006 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.8943 estimate D2E/DX2 ! ! A16 A(4,3,13) 109.6223 estimate D2E/DX2 ! ! A17 A(4,3,14) 109.9806 estimate D2E/DX2 ! ! A18 A(13,3,14) 107.1363 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.2872 estimate D2E/DX2 ! ! A20 A(3,4,11) 108.6429 estimate D2E/DX2 ! ! A21 A(3,4,12) 109.0066 estimate D2E/DX2 ! ! A22 A(5,4,11) 109.9453 estimate D2E/DX2 ! ! A23 A(5,4,12) 110.4845 estimate D2E/DX2 ! ! A24 A(11,4,12) 107.3717 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.903 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.256 estimate D2E/DX2 ! ! A27 A(4,5,10) 108.5833 estimate D2E/DX2 ! ! A28 A(6,5,9) 110.055 estimate D2E/DX2 ! ! A29 A(6,5,10) 112.3788 estimate D2E/DX2 ! ! A30 A(9,5,10) 105.4869 estimate D2E/DX2 ! ! A31 A(1,6,5) 110.903 estimate D2E/DX2 ! ! A32 A(1,6,7) 108.5833 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.256 estimate D2E/DX2 ! ! A34 A(5,6,7) 112.3788 estimate D2E/DX2 ! ! A35 A(5,6,8) 110.055 estimate D2E/DX2 ! ! A36 A(7,6,8) 105.4869 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.3005 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 63.6881 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -178.7652 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 63.8858 estimate D2E/DX2 ! ! D5 D(17,1,2,15) -175.1256 estimate D2E/DX2 ! ! D6 D(17,1,2,16) -57.5788 estimate D2E/DX2 ! ! D7 D(18,1,2,3) -179.4037 estimate D2E/DX2 ! ! D8 D(18,1,2,15) -58.4151 estimate D2E/DX2 ! ! D9 D(18,1,2,16) 59.1317 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.6448 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 179.5884 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -65.8387 estimate D2E/DX2 ! ! D13 D(17,1,6,5) -64.7768 estimate D2E/DX2 ! ! D14 D(17,1,6,7) 59.1668 estimate D2E/DX2 ! ! D15 D(17,1,6,8) 173.7397 estimate D2E/DX2 ! ! D16 D(18,1,6,5) 176.8881 estimate D2E/DX2 ! ! D17 D(18,1,6,7) -59.1683 estimate D2E/DX2 ! ! D18 D(18,1,6,8) 55.4046 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 57.7549 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -63.187 estimate D2E/DX2 ! ! D21 D(1,2,3,14) 179.2707 estimate D2E/DX2 ! ! D22 D(15,2,3,4) -63.187 estimate D2E/DX2 ! ! D23 D(15,2,3,13) 175.8711 estimate D2E/DX2 ! ! D24 D(15,2,3,14) 58.3288 estimate D2E/DX2 ! ! D25 D(16,2,3,4) 179.2707 estimate D2E/DX2 ! ! D26 D(16,2,3,13) 58.3288 estimate D2E/DX2 ! ! D27 D(16,2,3,14) -59.2135 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -57.3005 estimate D2E/DX2 ! ! D29 D(2,3,4,11) 63.8858 estimate D2E/DX2 ! ! D30 D(2,3,4,12) -179.4037 estimate D2E/DX2 ! ! D31 D(13,3,4,5) 63.6881 estimate D2E/DX2 ! ! D32 D(13,3,4,11) -175.1256 estimate D2E/DX2 ! ! D33 D(13,3,4,12) -58.4151 estimate D2E/DX2 ! ! D34 D(14,3,4,5) -178.7652 estimate D2E/DX2 ! ! D35 D(14,3,4,11) -57.5788 estimate D2E/DX2 ! ! D36 D(14,3,4,12) 59.1317 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 55.6448 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -65.8387 estimate D2E/DX2 ! ! D39 D(3,4,5,10) 179.5884 estimate D2E/DX2 ! ! D40 D(11,4,5,6) -64.7768 estimate D2E/DX2 ! ! D41 D(11,4,5,9) 173.7397 estimate D2E/DX2 ! ! D42 D(11,4,5,10) 59.1668 estimate D2E/DX2 ! ! D43 D(12,4,5,6) 176.8881 estimate D2E/DX2 ! ! D44 D(12,4,5,9) 55.4046 estimate D2E/DX2 ! ! D45 D(12,4,5,10) -59.1683 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -54.4963 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -176.2435 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 66.5169 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 66.5169 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -55.2302 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -172.4699 estimate D2E/DX2 ! ! D52 D(10,5,6,1) -176.2435 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 62.0094 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -55.2302 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 1.534777 3 6 0 1.437314 0.000000 2.070623 4 6 0 2.207703 1.216298 1.538965 5 6 0 2.214963 1.244122 0.000192 6 6 0 0.774714 1.206764 -0.558737 7 35 0 0.735740 1.121180 -2.529916 8 1 0 0.236011 2.145742 -0.290733 9 1 0 2.795751 0.371587 -0.380697 10 35 0 3.210801 2.840412 -0.595252 11 1 0 1.727800 2.143331 1.934304 12 1 0 3.251896 1.186722 1.934294 13 1 0 1.955434 -0.937807 1.757928 14 1 0 1.426590 0.013366 3.187236 15 1 0 -0.541278 0.901246 1.909589 16 1 0 -0.547824 -0.895206 1.916370 17 1 0 0.465545 -0.949701 -0.356827 18 1 0 -1.055964 0.010991 -0.363754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534777 0.000000 3 C 2.520585 1.533950 0.000000 4 C 2.953260 2.520585 1.534777 0.000000 5 C 2.540453 2.967971 2.537570 1.539041 0.000000 6 C 1.539041 2.537570 2.967971 2.540453 1.545352 7 Br 2.863360 4.280197 4.786879 4.327991 2.933370 8 H 2.178173 2.827083 3.409302 2.845915 2.194039 9 H 2.845915 3.409302 2.827083 2.178173 1.115217 10 Br 4.327991 4.786879 4.280197 2.863360 1.973420 11 H 3.364624 2.781867 2.167218 1.116240 2.187852 12 H 3.965429 3.484645 2.172465 1.116915 2.195285 13 H 2.791687 2.180138 1.116114 2.179852 2.813860 14 H 3.491964 2.183108 1.116745 2.184944 3.506215 15 H 2.179852 1.116114 2.180138 2.791687 3.370493 16 H 2.184944 1.116745 2.183108 3.491964 3.985154 17 H 1.116240 2.167218 2.781867 3.364624 2.828566 18 H 1.116915 2.172465 3.484645 3.965429 3.514546 6 7 8 9 10 6 C 0.000000 7 Br 1.973420 0.000000 8 H 1.115217 2.512647 0.000000 9 H 2.194039 3.069963 3.115765 0.000000 10 Br 2.933370 3.581146 3.069963 2.512647 0.000000 11 H 2.828566 4.685961 2.678849 3.104646 3.013946 12 H 3.514546 5.124890 3.868595 2.496337 3.022413 13 H 3.370493 4.910467 4.081876 2.644686 4.624753 14 H 3.985154 5.864329 4.249797 3.838368 5.048050 15 H 2.813860 4.624753 2.644686 4.081876 4.910467 16 H 3.506215 5.048050 3.838368 4.249797 5.864329 17 H 2.187852 3.013946 3.104646 2.678849 4.685961 18 H 2.195285 3.022413 2.496337 3.868595 5.124890 11 12 13 14 15 11 H 0.000000 12 H 1.799436 0.000000 13 H 3.094566 2.495104 0.000000 14 H 2.489441 2.505667 1.796476 0.000000 15 H 2.586910 3.803982 3.104624 2.508629 0.000000 16 H 3.796247 4.332738 2.508629 2.517720 1.796476 17 H 4.050855 4.192528 2.586910 3.796247 3.094566 18 H 4.192528 5.022054 3.803982 4.332738 2.495104 16 17 18 16 H 0.000000 17 H 2.489441 0.000000 18 H 2.505667 1.799436 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 -0.676385 1.312608 1.679801 2 6 0 0.010627 0.766901 2.939071 3 6 0 -0.010627 -0.766901 2.939071 4 6 0 0.676385 -1.312608 1.679801 5 6 0 0.010627 -0.772603 0.401596 6 6 0 -0.010627 0.772603 0.401596 7 35 0 -0.960840 1.510940 -1.162483 8 1 0 1.029347 1.169377 0.332805 9 1 0 -1.029347 -1.169377 0.332805 10 35 0 0.960840 -1.510940 -1.162483 11 1 0 1.752217 -1.015918 1.703271 12 1 0 0.637753 -2.428689 1.699043 13 1 0 -1.065842 -1.128563 2.976924 14 1 0 0.502853 -1.154066 3.852066 15 1 0 1.065842 1.128563 2.976924 16 1 0 -0.502853 1.154066 3.852066 17 1 0 -1.752217 1.015918 1.703271 18 1 0 -0.637753 2.428689 1.699043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8951444 0.8141466 0.4412237 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 926.4218271609 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) (B) (A) (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) = -5378.09132947 A.U. after 14 cycles NFock= 14 Conv=0.24D-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) (A) (B) (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 -- -482.89640-482.89637 -61.85864 -61.85833 -56.37913 Alpha occ. eigenvalues -- -56.37904 -56.37536 -56.37517 -56.37513 -56.37502 Alpha occ. eigenvalues -- -10.26126 -10.26106 -10.20891 -10.20891 -10.20302 Alpha occ. eigenvalues -- -10.20281 -8.56954 -8.56944 -6.52321 -6.52320 Alpha occ. eigenvalues -- -6.51057 -6.51057 -6.51036 -6.51035 -2.63884 Alpha occ. eigenvalues -- -2.63884 -2.63535 -2.63535 -2.63518 -2.63518 Alpha occ. eigenvalues -- -2.62509 -2.62509 -2.62508 -2.62508 -0.86932 Alpha occ. eigenvalues -- -0.79447 -0.79068 -0.73255 -0.70680 -0.62128 Alpha occ. eigenvalues -- -0.60626 -0.57437 -0.48619 -0.46383 -0.46149 Alpha occ. eigenvalues -- -0.44271 -0.41485 -0.39506 -0.39299 -0.37218 Alpha occ. eigenvalues -- -0.36616 -0.34185 -0.32626 -0.32476 -0.28009 Alpha occ. eigenvalues -- -0.27654 -0.27036 -0.26065 Alpha virt. eigenvalues -- -0.01589 0.01416 0.08500 0.08823 0.11277 Alpha virt. eigenvalues -- 0.11890 0.14252 0.14768 0.15013 0.15363 Alpha virt. eigenvalues -- 0.15507 0.16318 0.20008 0.20360 0.21924 Alpha virt. eigenvalues -- 0.22836 0.23418 0.25531 0.28470 0.31905 Alpha virt. eigenvalues -- 0.41311 0.42175 0.43017 0.44058 0.45022 Alpha virt. eigenvalues -- 0.45636 0.47137 0.47630 0.49085 0.49451 Alpha virt. eigenvalues -- 0.50234 0.51313 0.52633 0.52699 0.54210 Alpha virt. eigenvalues -- 0.57273 0.58710 0.60046 0.61950 0.64025 Alpha virt. eigenvalues -- 0.66548 0.67573 0.72167 0.72547 0.76852 Alpha virt. eigenvalues -- 0.77674 0.78436 0.82334 0.82351 0.83466 Alpha virt. eigenvalues -- 0.85570 0.85571 0.87182 0.88679 0.89580 Alpha virt. eigenvalues -- 0.89837 0.92104 0.92359 0.93750 0.97566 Alpha virt. eigenvalues -- 1.02348 1.07202 1.13911 1.20687 1.21045 Alpha virt. eigenvalues -- 1.35911 1.36644 1.39411 1.44115 1.56746 Alpha virt. eigenvalues -- 1.57676 1.59538 1.60494 1.68852 1.71368 Alpha virt. eigenvalues -- 1.72051 1.72293 1.85152 1.86777 1.88427 Alpha virt. eigenvalues -- 1.89885 1.95491 1.96477 1.96484 1.98963 Alpha virt. eigenvalues -- 2.04644 2.07567 2.08960 2.19885 2.21782 Alpha virt. eigenvalues -- 2.31197 2.33847 2.34699 2.34784 2.36559 Alpha virt. eigenvalues -- 2.36681 2.56251 2.59281 2.62659 2.68909 Alpha virt. eigenvalues -- 2.71178 2.75367 4.08286 4.20761 4.21690 Alpha virt. eigenvalues -- 4.52394 4.53223 4.53486 8.64098 8.65649 Alpha virt. eigenvalues -- 73.20250 73.54623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.102741 0.342642 -0.046469 -0.012115 -0.033175 0.333810 2 C 0.342642 5.051744 0.370988 -0.046469 -0.011397 -0.037396 3 C -0.046469 0.370988 5.051744 0.342642 -0.037396 -0.011397 4 C -0.012115 -0.046469 0.342642 5.102741 0.333810 -0.033175 5 C -0.033175 -0.011397 -0.037396 0.333810 5.090302 0.323153 6 C 0.333810 -0.037396 -0.011397 -0.033175 0.323153 5.090302 7 Br -0.051785 0.005078 -0.000087 0.004275 -0.050755 0.263479 8 H -0.042823 -0.002087 -0.000314 -0.003637 -0.044432 0.361359 9 H -0.003637 -0.000314 -0.002087 -0.042823 0.361359 -0.044432 10 Br 0.004275 -0.000087 0.005078 -0.051785 0.263479 -0.050755 11 H -0.000629 -0.004777 -0.039552 0.369293 -0.038712 -0.006185 12 H -0.000008 0.004723 -0.032632 0.370382 -0.030376 0.004193 13 H -0.004649 -0.040309 0.370335 -0.040015 -0.004757 -0.000997 14 H 0.004655 -0.031750 0.366777 -0.028708 0.004157 0.000171 15 H -0.040015 0.370335 -0.040309 -0.004649 -0.000997 -0.004757 16 H -0.028708 0.366777 -0.031750 0.004655 0.000171 0.004157 17 H 0.369293 -0.039552 -0.004777 -0.000629 -0.006185 -0.038712 18 H 0.370382 -0.032632 0.004723 -0.000008 0.004193 -0.030376 7 8 9 10 11 12 1 C -0.051785 -0.042823 -0.003637 0.004275 -0.000629 -0.000008 2 C 0.005078 -0.002087 -0.000314 -0.000087 -0.004777 0.004723 3 C -0.000087 -0.000314 -0.002087 0.005078 -0.039552 -0.032632 4 C 0.004275 -0.003637 -0.042823 -0.051785 0.369293 0.370382 5 C -0.050755 -0.044432 0.361359 0.263479 -0.038712 -0.030376 6 C 0.263479 0.361359 -0.044432 -0.050755 -0.006185 0.004193 7 Br 34.997256 -0.040671 0.000913 -0.001063 -0.000047 -0.000103 8 H -0.040671 0.571901 0.005510 0.000913 0.004524 -0.000118 9 H 0.000913 0.005510 0.571901 -0.040671 0.005373 -0.004783 10 Br -0.001063 0.000913 -0.040671 34.997256 0.000326 -0.000537 11 H -0.000047 0.004524 0.005373 0.000326 0.582060 -0.030585 12 H -0.000103 -0.000118 -0.004783 -0.000537 -0.030585 0.565497 13 H -0.000049 0.000127 0.004545 -0.000042 0.005455 -0.003606 14 H 0.000008 -0.000013 -0.000078 -0.000142 -0.004033 -0.002722 15 H -0.000042 0.004545 0.000127 -0.000049 0.005277 -0.000024 16 H -0.000142 -0.000078 -0.000013 0.000008 -0.000021 -0.000162 17 H 0.000326 0.005373 0.004524 -0.000047 0.000151 -0.000034 18 H -0.000537 -0.004783 -0.000118 -0.000103 -0.000034 0.000012 13 14 15 16 17 18 1 C -0.004649 0.004655 -0.040015 -0.028708 0.369293 0.370382 2 C -0.040309 -0.031750 0.370335 0.366777 -0.039552 -0.032632 3 C 0.370335 0.366777 -0.040309 -0.031750 -0.004777 0.004723 4 C -0.040015 -0.028708 -0.004649 0.004655 -0.000629 -0.000008 5 C -0.004757 0.004157 -0.000997 0.000171 -0.006185 0.004193 6 C -0.000997 0.000171 -0.004757 0.004157 -0.038712 -0.030376 7 Br -0.000049 0.000008 -0.000042 -0.000142 0.000326 -0.000537 8 H 0.000127 -0.000013 0.004545 -0.000078 0.005373 -0.004783 9 H 0.004545 -0.000078 0.000127 -0.000013 0.004524 -0.000118 10 Br -0.000042 -0.000142 -0.000049 0.000008 -0.000047 -0.000103 11 H 0.005455 -0.004033 0.005277 -0.000021 0.000151 -0.000034 12 H -0.003606 -0.002722 -0.000024 -0.000162 -0.000034 0.000012 13 H 0.603555 -0.032785 0.005497 -0.003653 0.005277 -0.000024 14 H -0.032785 0.586732 -0.003653 -0.002424 -0.000021 -0.000162 15 H 0.005497 -0.003653 0.603555 -0.032785 0.005455 -0.003606 16 H -0.003653 -0.002424 -0.032785 0.586732 -0.004033 -0.002722 17 H 0.005277 -0.000021 0.005455 -0.004033 0.582060 -0.030585 18 H -0.000024 -0.000162 -0.003606 -0.002722 -0.030585 0.565497 Mulliken charges: 1 1 C -0.263785 2 C -0.265517 3 C -0.265517 4 C -0.263785 5 C -0.122441 6 C -0.122441 7 Br -0.126051 8 H 0.184705 9 H 0.184705 10 Br -0.126051 11 H 0.152118 12 H 0.160884 13 H 0.136097 14 H 0.143990 15 H 0.136097 16 H 0.143990 17 H 0.152118 18 H 0.160884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049217 2 C 0.014571 3 C 0.014571 4 C 0.049217 5 C 0.062264 6 C 0.062264 7 Br -0.126051 10 Br -0.126051 Electronic spatial extent (au): = 2277.9747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.5012 Tot= 3.5012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.4169 YY= -75.6835 ZZ= -71.6776 XY= 2.1492 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4909 YY= -1.7575 ZZ= 2.2484 XY= 2.1492 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -67.1840 XYY= 0.0000 XXY= 0.0000 XXZ= -23.0700 XZZ= 0.0000 YZZ= 0.0000 YYZ= -19.1329 XYZ= 0.4522 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -362.1688 YYYY= -856.9137 ZZZZ= -1308.0838 XXXY= 195.7616 XXXZ= 0.0000 YYYX= 194.9526 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -202.2242 XXZZ= -273.6177 YYZZ= -353.8992 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 49.9678 N-N= 9.264218271609D+02 E-N=-1.466275950657D+04 KE= 5.344039816322D+03 Symmetry A KE= 2.674166878411D+03 Symmetry B KE= 2.669872937911D+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 -0.008751146 -0.010313689 -0.003265596 2 6 -0.005870414 -0.003345219 0.008367707 3 6 -0.000416698 -0.006580932 0.008496379 4 6 0.005705517 0.005505222 0.011434967 5 6 -0.000216853 -0.014509016 -0.000515603 6 6 -0.003851597 0.008085709 0.011428514 7 35 0.001932668 0.001024345 -0.001893433 8 1 0.008688047 -0.010073452 -0.004939523 9 1 -0.007558991 0.011856016 0.001911027 10 35 -0.000317939 0.001525004 -0.002437797 11 1 0.006659767 -0.007929724 -0.005574034 12 1 -0.011354453 0.003717129 -0.007910752 13 1 -0.005207432 0.007984913 0.003734633 14 1 0.002222366 -0.000140074 -0.012206801 15 1 0.004717462 -0.008758483 -0.002420373 16 1 0.004279397 0.010405119 -0.005233049 17 1 -0.004958413 0.010615838 0.001010447 18 1 0.014298712 0.000931295 0.000013289 ------------------------------------------------------------------- Cartesian Forces: Max 0.014509016 RMS 0.007024431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013866786 RMS 0.004128917 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 0.00475 0.00594 0.01874 0.01959 Eigenvalues --- 0.03777 0.04155 0.04172 0.04559 0.04713 Eigenvalues --- 0.04738 0.04849 0.05480 0.05499 0.05992 Eigenvalues --- 0.06106 0.07935 0.07935 0.08040 0.08047 Eigenvalues --- 0.08050 0.08373 0.09251 0.10295 0.11942 Eigenvalues --- 0.13003 0.15087 0.15087 0.15440 0.17369 Eigenvalues --- 0.17421 0.22409 0.27115 0.27551 0.27641 Eigenvalues --- 0.28714 0.28815 0.28824 0.31879 0.31879 Eigenvalues --- 0.31896 0.31896 0.31948 0.31948 0.31961 Eigenvalues --- 0.31961 0.32054 0.32054 RFO step: Lambda=-7.20309901D-03 EMin= 4.68381412D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02548687 RMS(Int)= 0.00050021 Iteration 2 RMS(Cart)= 0.00050167 RMS(Int)= 0.00017712 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00017712 ClnCor: largest displacement from symmetrization is 2.16D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90031 0.00154 0.00000 0.00712 0.00710 2.90741 R2 2.90837 -0.00285 0.00000 -0.01164 -0.01162 2.89675 R3 2.10939 -0.01142 0.00000 -0.03496 -0.03496 2.07443 R4 2.11066 -0.01352 0.00000 -0.04146 -0.04146 2.06920 R5 2.89874 -0.00076 0.00000 -0.00005 -0.00006 2.89869 R6 2.10915 -0.01017 0.00000 -0.03113 -0.03113 2.07802 R7 2.11034 -0.01223 0.00000 -0.03749 -0.03749 2.07285 R8 2.90031 0.00154 0.00000 0.00712 0.00710 2.90741 R9 2.10915 -0.01017 0.00000 -0.03113 -0.03113 2.07802 R10 2.11034 -0.01223 0.00000 -0.03749 -0.03749 2.07285 R11 2.90837 -0.00285 0.00000 -0.01164 -0.01162 2.89675 R12 2.10939 -0.01142 0.00000 -0.03496 -0.03496 2.07443 R13 2.11066 -0.01352 0.00000 -0.04146 -0.04146 2.06920 R14 2.92029 -0.01016 0.00000 -0.03796 -0.03796 2.88234 R15 2.10745 -0.01387 0.00000 -0.04231 -0.04231 2.06514 R16 3.72922 0.00181 0.00000 0.01145 0.01145 3.74067 R17 3.72922 0.00181 0.00000 0.01145 0.01145 3.74067 R18 2.10745 -0.01387 0.00000 -0.04231 -0.04231 2.06514 A1 1.94233 -0.00088 0.00000 -0.00214 -0.00206 1.94027 A2 1.89618 0.00147 0.00000 0.01890 0.01878 1.91495 A3 1.90252 0.00364 0.00000 0.03654 0.03654 1.93906 A4 1.91891 -0.00093 0.00000 -0.01665 -0.01674 1.90217 A5 1.92832 -0.00248 0.00000 -0.02529 -0.02539 1.90293 A6 1.87399 -0.00072 0.00000 -0.01055 -0.01148 1.86251 A7 1.92765 -0.00082 0.00000 0.00607 0.00584 1.93348 A8 1.91327 0.00070 0.00000 -0.00041 -0.00036 1.91291 A9 1.91952 -0.00063 0.00000 -0.00592 -0.00599 1.91353 A10 1.91464 -0.00055 0.00000 -0.00914 -0.00905 1.90558 A11 1.91802 0.00198 0.00000 0.01848 0.01856 1.93657 A12 1.86988 -0.00066 0.00000 -0.00962 -0.00963 1.86025 A13 1.92765 -0.00082 0.00000 0.00607 0.00584 1.93348 A14 1.91464 -0.00055 0.00000 -0.00914 -0.00905 1.90558 A15 1.91802 0.00198 0.00000 0.01848 0.01856 1.93657 A16 1.91327 0.00070 0.00000 -0.00041 -0.00036 1.91291 A17 1.91952 -0.00063 0.00000 -0.00592 -0.00599 1.91353 A18 1.86988 -0.00066 0.00000 -0.00962 -0.00963 1.86025 A19 1.94233 -0.00088 0.00000 -0.00214 -0.00206 1.94027 A20 1.89618 0.00147 0.00000 0.01890 0.01878 1.91495 A21 1.90252 0.00364 0.00000 0.03654 0.03654 1.93906 A22 1.91891 -0.00093 0.00000 -0.01665 -0.01674 1.90217 A23 1.92832 -0.00248 0.00000 -0.02529 -0.02539 1.90293 A24 1.87399 -0.00072 0.00000 -0.01055 -0.01148 1.86251 A25 1.93562 0.00172 0.00000 0.00436 0.00423 1.93985 A26 1.90688 0.00162 0.00000 0.02679 0.02683 1.93370 A27 1.89514 0.00141 0.00000 0.01144 0.01145 1.90659 A28 1.92082 -0.00140 0.00000 -0.00804 -0.00830 1.91252 A29 1.96138 -0.00325 0.00000 -0.02450 -0.02450 1.93688 A30 1.84109 -0.00006 0.00000 -0.00906 -0.00953 1.83156 A31 1.93562 0.00172 0.00000 0.00436 0.00423 1.93985 A32 1.89514 0.00141 0.00000 0.01144 0.01145 1.90659 A33 1.90688 0.00162 0.00000 0.02679 0.02683 1.93370 A34 1.96138 -0.00325 0.00000 -0.02450 -0.02450 1.93688 A35 1.92082 -0.00140 0.00000 -0.00804 -0.00830 1.91252 A36 1.84109 -0.00006 0.00000 -0.00906 -0.00953 1.83156 D1 -1.00008 0.00070 0.00000 0.02197 0.02201 -0.97807 D2 1.11157 -0.00006 0.00000 0.01422 0.01424 1.12581 D3 -3.12004 -0.00083 0.00000 -0.00124 -0.00115 -3.12119 D4 1.11502 -0.00005 0.00000 0.01237 0.01221 1.12723 D5 -3.05652 -0.00080 0.00000 0.00462 0.00444 -3.05208 D6 -1.00494 -0.00157 0.00000 -0.01084 -0.01095 -1.01589 D7 -3.13118 0.00192 0.00000 0.03041 0.03053 -3.10065 D8 -1.01954 0.00116 0.00000 0.02266 0.02276 -0.99678 D9 1.03204 0.00040 0.00000 0.00720 0.00737 1.03941 D10 0.97119 0.00013 0.00000 0.00545 0.00547 0.97665 D11 3.13441 -0.00184 0.00000 -0.01465 -0.01474 3.11967 D12 -1.14910 -0.00030 0.00000 -0.00504 -0.00507 -1.15417 D13 -1.13057 -0.00052 0.00000 -0.00580 -0.00560 -1.13617 D14 1.03266 -0.00250 0.00000 -0.02590 -0.02581 1.00685 D15 3.03233 -0.00095 0.00000 -0.01629 -0.01614 3.01619 D16 3.08728 0.00246 0.00000 0.03304 0.03290 3.12018 D17 -1.03268 0.00049 0.00000 0.01294 0.01270 -1.01999 D18 0.96699 0.00203 0.00000 0.02255 0.02237 0.98936 D19 1.00801 -0.00034 0.00000 -0.03154 -0.03164 0.97637 D20 -1.10282 -0.00033 0.00000 -0.02899 -0.02904 -1.13186 D21 3.12886 -0.00037 0.00000 -0.02279 -0.02280 3.10606 D22 -1.10282 -0.00033 0.00000 -0.02899 -0.02904 -1.13186 D23 3.06953 -0.00032 0.00000 -0.02644 -0.02643 3.04310 D24 1.01803 -0.00036 0.00000 -0.02024 -0.02019 0.99784 D25 3.12886 -0.00037 0.00000 -0.02279 -0.02280 3.10606 D26 1.01803 -0.00036 0.00000 -0.02024 -0.02019 0.99784 D27 -1.03347 -0.00040 0.00000 -0.01404 -0.01395 -1.04743 D28 -1.00008 0.00070 0.00000 0.02197 0.02201 -0.97807 D29 1.11502 -0.00005 0.00000 0.01237 0.01221 1.12723 D30 -3.13118 0.00192 0.00000 0.03041 0.03053 -3.10065 D31 1.11157 -0.00006 0.00000 0.01422 0.01424 1.12581 D32 -3.05652 -0.00080 0.00000 0.00462 0.00444 -3.05208 D33 -1.01954 0.00116 0.00000 0.02266 0.02276 -0.99678 D34 -3.12004 -0.00083 0.00000 -0.00124 -0.00115 -3.12119 D35 -1.00494 -0.00157 0.00000 -0.01084 -0.01095 -1.01589 D36 1.03204 0.00040 0.00000 0.00720 0.00737 1.03941 D37 0.97119 0.00013 0.00000 0.00545 0.00547 0.97665 D38 -1.14910 -0.00030 0.00000 -0.00504 -0.00507 -1.15417 D39 3.13441 -0.00184 0.00000 -0.01465 -0.01474 3.11967 D40 -1.13057 -0.00052 0.00000 -0.00580 -0.00560 -1.13617 D41 3.03233 -0.00095 0.00000 -0.01629 -0.01614 3.01619 D42 1.03266 -0.00250 0.00000 -0.02590 -0.02581 1.00685 D43 3.08728 0.00246 0.00000 0.03304 0.03290 3.12018 D44 0.96699 0.00203 0.00000 0.02255 0.02237 0.98936 D45 -1.03268 0.00049 0.00000 0.01294 0.01270 -1.01999 D46 -0.95114 -0.00126 0.00000 -0.02312 -0.02310 -0.97424 D47 -3.07603 -0.00203 0.00000 -0.02378 -0.02367 -3.09970 D48 1.16094 0.00097 0.00000 0.00803 0.00790 1.16884 D49 1.16094 0.00097 0.00000 0.00803 0.00790 1.16884 D50 -0.96395 0.00020 0.00000 0.00737 0.00733 -0.95662 D51 -3.01017 0.00320 0.00000 0.03917 0.03890 -2.97127 D52 -3.07603 -0.00203 0.00000 -0.02378 -0.02367 -3.09970 D53 1.08227 -0.00281 0.00000 -0.02443 -0.02424 1.05803 D54 -0.96395 0.00020 0.00000 0.00737 0.00733 -0.95662 Item Value Threshold Converged? Maximum Force 0.013867 0.000450 NO RMS Force 0.004129 0.000300 NO Maximum Displacement 0.075474 0.001800 NO RMS Displacement 0.025570 0.001200 NO Predicted change in Energy=-3.763632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002587 -0.001674 0.006196 2 6 0 -0.003585 -0.017887 1.544645 3 6 0 1.429989 0.000664 2.090016 4 6 0 2.206201 1.211516 1.543736 5 6 0 2.200424 1.227056 0.010932 6 6 0 0.776100 1.203062 -0.534194 7 35 0 0.775545 1.145834 -2.512844 8 1 0 0.270591 2.137792 -0.279216 9 1 0 2.759512 0.376919 -0.387764 10 35 0 3.177160 2.825490 -0.628856 11 1 0 1.751026 2.140072 1.912024 12 1 0 3.242673 1.207255 1.896836 13 1 0 1.940430 -0.927911 1.796069 14 1 0 1.432282 0.025551 3.186638 15 1 0 -0.545303 0.861306 1.922489 16 1 0 -0.548550 -0.899551 1.903650 17 1 0 0.456886 -0.923443 -0.373621 18 1 0 -1.023599 0.026995 -0.388373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538535 0.000000 3 C 2.528752 1.533919 0.000000 4 C 2.952051 2.528752 1.538535 0.000000 5 C 2.522510 2.959698 2.533811 1.532894 0.000000 6 C 1.532894 2.533811 2.959698 2.522510 1.525266 7 Br 2.875383 4.292378 4.788114 4.301969 2.899366 8 H 2.175638 2.837004 3.394817 2.815622 2.153574 9 H 2.815622 3.394817 2.837004 2.175638 1.092827 10 Br 4.301969 4.788114 4.292378 2.875383 1.979478 11 H 3.360716 2.805426 2.170670 1.097741 2.156318 12 H 3.945598 3.487579 2.186093 1.094976 2.154835 13 H 2.799442 2.161145 1.099639 2.170589 2.810373 14 H 3.489240 2.181683 1.096906 2.169007 3.481202 15 H 2.170589 1.099639 2.161145 2.799442 3.365537 16 H 2.169007 1.096906 2.181683 3.489240 3.957486 17 H 1.097741 2.170670 2.805426 3.360716 2.795076 18 H 1.094976 2.186093 3.487579 3.945598 3.463223 6 7 8 9 10 6 C 0.000000 7 Br 1.979478 0.000000 8 H 1.092827 2.495607 0.000000 9 H 2.153574 3.007211 3.050768 0.000000 10 Br 2.899366 3.484022 3.007211 2.495607 0.000000 11 H 2.795076 4.638915 2.644471 3.068351 2.993280 12 H 3.463223 5.053294 3.799260 2.478367 3.000349 13 H 3.365537 4.921799 4.061244 2.672565 4.636570 14 H 3.957486 5.845548 4.221757 3.829014 5.044031 15 H 2.810373 4.636570 2.672565 4.061244 4.921799 16 H 3.481202 5.044031 3.829014 4.221757 5.845548 17 H 2.156318 2.993280 3.068351 2.644471 4.638915 18 H 2.154835 3.000349 2.478367 3.799260 5.053294 11 12 13 14 15 11 H 0.000000 12 H 1.759371 0.000000 13 H 3.076010 2.502984 0.000000 14 H 2.489465 2.517445 1.760961 0.000000 15 H 2.628398 3.803827 3.065313 2.491465 0.000000 16 H 3.811487 4.337287 2.491465 2.534870 1.760961 17 H 4.035355 4.177974 2.628398 3.811487 3.076010 18 H 4.177974 4.981594 3.803827 4.337287 2.502984 16 17 18 16 H 0.000000 17 H 2.489465 0.000000 18 H 2.517445 1.759371 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 -1.319414 0.661664 1.688424 2 6 0 -0.452625 0.619159 2.958841 3 6 0 0.452625 -0.619159 2.958841 4 6 0 1.319414 -0.661664 1.688424 5 6 0 0.452625 -0.613792 0.425036 6 6 0 -0.452625 0.613792 0.425036 7 35 0 -1.623923 0.630458 -1.170619 8 1 0 0.155704 1.517416 0.337455 9 1 0 -0.155704 -1.517416 0.337455 10 35 0 1.623923 -0.630458 -1.170619 11 1 0 2.008438 0.192872 1.681398 12 1 0 1.937755 -1.564984 1.663153 13 1 0 -0.171572 -1.523023 3.009967 14 1 0 1.097717 -0.633569 3.845888 15 1 0 0.171572 1.523023 3.009967 16 1 0 -1.097717 0.633569 3.845888 17 1 0 -2.008438 -0.192872 1.681398 18 1 0 -1.937755 1.564984 1.663153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8852008 0.8526596 0.4493435 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 933.6990133996 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-13362/379103/Gau-2966.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.950283 0.000000 0.000000 -0.311386 Ang= -36.29 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) = -5378.09486483 A.U. after 12 cycles NFock= 12 Conv=0.12D-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 -0.000706504 -0.000976154 0.000026695 2 6 -0.000020150 0.001276055 0.000565775 3 6 0.000109395 -0.001135154 -0.000805160 4 6 0.000272489 0.000290928 0.001137475 5 6 -0.001206044 -0.003346187 -0.000148702 6 6 0.000066365 0.001546851 0.003205694 7 35 -0.000974227 -0.000723070 -0.001915792 8 1 -0.000203686 -0.000052204 -0.001214248 9 1 0.000759643 0.000929955 -0.000277012 10 35 0.001539927 0.001616202 0.000398400 11 1 0.000065776 0.000056974 -0.000169481 12 1 -0.000064081 -0.000079236 -0.000100732 13 1 0.000373213 0.000209932 0.000333405 14 1 -0.000162682 0.000419322 -0.000349555 15 1 -0.000408702 -0.000265963 -0.000238212 16 1 0.000431588 0.000005230 -0.000371738 17 1 0.000048438 0.000123348 -0.000136878 18 1 0.000079242 0.000103172 0.000060066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003346187 RMS 0.000931185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001936393 RMS 0.000493411 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= -3.54D-03 DEPred=-3.76D-03 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 5.0454D-01 6.4728D-01 Trust test= 9.39D-01 RLast= 2.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00471 0.00476 0.00584 0.01858 0.01939 Eigenvalues --- 0.03739 0.04112 0.04126 0.04582 0.04699 Eigenvalues --- 0.04729 0.04836 0.05454 0.05469 0.05927 Eigenvalues --- 0.06160 0.07935 0.08010 0.08050 0.08068 Eigenvalues --- 0.08219 0.08436 0.09326 0.10509 0.11992 Eigenvalues --- 0.13503 0.14903 0.15087 0.15420 0.17430 Eigenvalues --- 0.17458 0.22348 0.27181 0.27632 0.27825 Eigenvalues --- 0.28781 0.28821 0.28821 0.31552 0.31879 Eigenvalues --- 0.31896 0.31900 0.31948 0.31956 0.31961 Eigenvalues --- 0.32017 0.32026 0.32054 RFO step: Lambda=-3.11417315D-04 EMin= 4.70907642D-03 Quartic linear search produced a step of -0.01590. Iteration 1 RMS(Cart)= 0.01519998 RMS(Int)= 0.00014802 Iteration 2 RMS(Cart)= 0.00015410 RMS(Int)= 0.00001407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001407 ClnCor: largest displacement from symmetrization is 3.92D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90741 -0.00034 -0.00011 -0.00185 -0.00196 2.90545 R2 2.89675 0.00034 0.00018 0.00160 0.00178 2.89853 R3 2.07443 -0.00004 0.00056 -0.00215 -0.00159 2.07284 R4 2.06920 -0.00009 0.00066 -0.00271 -0.00205 2.06716 R5 2.89869 -0.00008 0.00000 -0.00106 -0.00105 2.89764 R6 2.07802 -0.00009 0.00050 -0.00210 -0.00161 2.07641 R7 2.07285 -0.00034 0.00060 -0.00323 -0.00264 2.07021 R8 2.90741 -0.00034 -0.00011 -0.00185 -0.00196 2.90545 R9 2.07802 -0.00009 0.00050 -0.00210 -0.00161 2.07641 R10 2.07285 -0.00034 0.00060 -0.00323 -0.00264 2.07021 R11 2.89675 0.00034 0.00018 0.00160 0.00178 2.89853 R12 2.07443 -0.00004 0.00056 -0.00215 -0.00159 2.07284 R13 2.06920 -0.00009 0.00066 -0.00271 -0.00205 2.06716 R14 2.88234 0.00164 0.00060 0.00438 0.00497 2.88731 R15 2.06514 -0.00023 0.00067 -0.00319 -0.00251 2.06263 R16 3.74067 0.00194 -0.00018 0.01327 0.01309 3.75376 R17 3.74067 0.00194 -0.00018 0.01327 0.01309 3.75376 R18 2.06514 -0.00023 0.00067 -0.00319 -0.00251 2.06263 A1 1.94027 -0.00019 0.00003 0.00347 0.00348 1.94375 A2 1.91495 0.00032 -0.00030 0.00092 0.00063 1.91558 A3 1.93906 -0.00010 -0.00058 0.00199 0.00141 1.94047 A4 1.90217 -0.00016 0.00027 -0.00349 -0.00322 1.89895 A5 1.90293 0.00014 0.00040 -0.00239 -0.00198 1.90095 A6 1.86251 0.00000 0.00018 -0.00080 -0.00062 1.86190 A7 1.93348 0.00028 -0.00009 -0.00030 -0.00041 1.93308 A8 1.91291 -0.00025 0.00001 0.00123 0.00123 1.91414 A9 1.91353 -0.00022 0.00010 -0.00512 -0.00503 1.90850 A10 1.90558 0.00030 0.00014 0.00687 0.00701 1.91259 A11 1.93657 -0.00020 -0.00030 -0.00278 -0.00309 1.93349 A12 1.86025 0.00007 0.00015 0.00023 0.00039 1.86064 A13 1.93348 0.00028 -0.00009 -0.00030 -0.00041 1.93308 A14 1.90558 0.00030 0.00014 0.00687 0.00701 1.91259 A15 1.93657 -0.00020 -0.00030 -0.00278 -0.00309 1.93349 A16 1.91291 -0.00025 0.00001 0.00123 0.00123 1.91414 A17 1.91353 -0.00022 0.00010 -0.00512 -0.00503 1.90850 A18 1.86025 0.00007 0.00015 0.00023 0.00039 1.86064 A19 1.94027 -0.00019 0.00003 0.00347 0.00348 1.94375 A20 1.91495 0.00032 -0.00030 0.00092 0.00063 1.91558 A21 1.93906 -0.00010 -0.00058 0.00199 0.00141 1.94047 A22 1.90217 -0.00016 0.00027 -0.00349 -0.00322 1.89895 A23 1.90293 0.00014 0.00040 -0.00239 -0.00198 1.90095 A24 1.86251 0.00000 0.00018 -0.00080 -0.00062 1.86190 A25 1.93985 -0.00027 -0.00007 0.00350 0.00337 1.94323 A26 1.93370 0.00011 -0.00043 0.00578 0.00531 1.93901 A27 1.90659 -0.00118 -0.00018 -0.01339 -0.01355 1.89304 A28 1.91252 0.00042 0.00013 0.00690 0.00699 1.91952 A29 1.93688 0.00123 0.00039 0.00370 0.00410 1.94098 A30 1.83156 -0.00031 0.00015 -0.00703 -0.00688 1.82468 A31 1.93985 -0.00027 -0.00007 0.00350 0.00337 1.94323 A32 1.90659 -0.00118 -0.00018 -0.01339 -0.01355 1.89304 A33 1.93370 0.00011 -0.00043 0.00578 0.00531 1.93901 A34 1.93688 0.00123 0.00039 0.00370 0.00410 1.94098 A35 1.91252 0.00042 0.00013 0.00690 0.00699 1.91952 A36 1.83156 -0.00031 0.00015 -0.00703 -0.00688 1.82468 D1 -0.97807 -0.00010 -0.00035 0.00004 -0.00031 -0.97838 D2 1.12581 0.00029 -0.00023 0.00920 0.00897 1.13478 D3 -3.12119 0.00011 0.00002 0.00723 0.00725 -3.11395 D4 1.12723 -0.00021 -0.00019 -0.00148 -0.00167 1.12556 D5 -3.05208 0.00018 -0.00007 0.00768 0.00761 -3.04446 D6 -1.01589 0.00000 0.00017 0.00571 0.00588 -1.01001 D7 -3.10065 -0.00007 -0.00049 -0.00069 -0.00117 -3.10183 D8 -0.99678 0.00032 -0.00036 0.00847 0.00811 -0.98867 D9 1.03941 0.00014 -0.00012 0.00651 0.00638 1.04579 D10 0.97665 0.00015 -0.00009 -0.01151 -0.01160 0.96505 D11 3.11967 0.00072 0.00023 -0.01370 -0.01347 3.10620 D12 -1.15417 -0.00027 0.00008 -0.02675 -0.02668 -1.18085 D13 -1.13617 -0.00002 0.00009 -0.01256 -0.01247 -1.14864 D14 1.00685 0.00055 0.00041 -0.01475 -0.01434 0.99251 D15 3.01619 -0.00045 0.00026 -0.02780 -0.02755 2.98865 D16 3.12018 -0.00001 -0.00052 -0.00836 -0.00888 3.11131 D17 -1.01999 0.00057 -0.00020 -0.01054 -0.01075 -1.03073 D18 0.98936 -0.00043 -0.00036 -0.02359 -0.02395 0.96541 D19 0.97637 0.00017 0.00050 0.00468 0.00519 0.98156 D20 -1.13186 0.00010 0.00046 -0.00112 -0.00066 -1.13252 D21 3.10606 -0.00006 0.00036 -0.00395 -0.00358 3.10248 D22 -1.13186 0.00010 0.00046 -0.00112 -0.00066 -1.13252 D23 3.04310 0.00004 0.00042 -0.00692 -0.00651 3.03659 D24 0.99784 -0.00012 0.00032 -0.00975 -0.00943 0.98841 D25 3.10606 -0.00006 0.00036 -0.00395 -0.00358 3.10248 D26 0.99784 -0.00012 0.00032 -0.00975 -0.00943 0.98841 D27 -1.04743 -0.00028 0.00022 -0.01257 -0.01235 -1.05977 D28 -0.97807 -0.00010 -0.00035 0.00004 -0.00031 -0.97838 D29 1.12723 -0.00021 -0.00019 -0.00148 -0.00167 1.12556 D30 -3.10065 -0.00007 -0.00049 -0.00069 -0.00117 -3.10183 D31 1.12581 0.00029 -0.00023 0.00920 0.00897 1.13478 D32 -3.05208 0.00018 -0.00007 0.00768 0.00761 -3.04446 D33 -0.99678 0.00032 -0.00036 0.00847 0.00811 -0.98867 D34 -3.12119 0.00011 0.00002 0.00723 0.00725 -3.11395 D35 -1.01589 0.00000 0.00017 0.00571 0.00588 -1.01001 D36 1.03941 0.00014 -0.00012 0.00651 0.00638 1.04579 D37 0.97665 0.00015 -0.00009 -0.01151 -0.01160 0.96505 D38 -1.15417 -0.00027 0.00008 -0.02675 -0.02668 -1.18085 D39 3.11967 0.00072 0.00023 -0.01370 -0.01347 3.10620 D40 -1.13617 -0.00002 0.00009 -0.01256 -0.01247 -1.14864 D41 3.01619 -0.00045 0.00026 -0.02780 -0.02755 2.98865 D42 1.00685 0.00055 0.00041 -0.01475 -0.01434 0.99251 D43 3.12018 -0.00001 -0.00052 -0.00836 -0.00888 3.11131 D44 0.98936 -0.00043 -0.00036 -0.02359 -0.02395 0.96541 D45 -1.01999 0.00057 -0.00020 -0.01054 -0.01075 -1.03073 D46 -0.97424 -0.00031 0.00037 0.01838 0.01873 -0.95550 D47 -3.09970 0.00052 0.00038 0.03049 0.03086 -3.06884 D48 1.16884 -0.00007 -0.00013 0.03281 0.03269 1.20153 D49 1.16884 -0.00007 -0.00013 0.03281 0.03269 1.20153 D50 -0.95662 0.00077 -0.00012 0.04492 0.04481 -0.91181 D51 -2.97127 0.00018 -0.00062 0.04724 0.04664 -2.92462 D52 -3.09970 0.00052 0.00038 0.03049 0.03086 -3.06884 D53 1.05803 0.00135 0.00039 0.04259 0.04298 1.10101 D54 -0.95662 0.00077 -0.00012 0.04492 0.04481 -0.91181 Item Value Threshold Converged? Maximum Force 0.001936 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.083855 0.001800 NO RMS Displacement 0.015216 0.001200 NO Predicted change in Energy=-1.603228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008322 0.002660 0.010563 2 6 0 -0.004592 -0.013314 1.547975 3 6 0 1.430488 -0.004712 2.088051 4 6 0 2.209951 1.204049 1.544693 5 6 0 2.201692 1.230876 0.011111 6 6 0 0.776107 1.201257 -0.537796 7 35 0 0.771820 1.101460 -2.521687 8 1 0 0.268947 2.140413 -0.309451 9 1 0 2.776799 0.398995 -0.399490 10 35 0 3.171517 2.855072 -0.594883 11 1 0 1.760472 2.132805 1.916942 12 1 0 3.246658 1.195121 1.893636 13 1 0 1.939165 -0.934115 1.796856 14 1 0 1.433472 0.023964 3.183182 15 1 0 -0.546502 0.863618 1.928314 16 1 0 -0.548251 -0.895614 1.903113 17 1 0 0.444592 -0.920673 -0.370900 18 1 0 -1.028817 0.037183 -0.381866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537499 0.000000 3 C 2.527090 1.533366 0.000000 4 C 2.952562 2.527090 1.537499 0.000000 5 C 2.528374 2.962709 2.536752 1.533838 0.000000 6 C 1.533838 2.536752 2.962709 2.528374 1.527897 7 Br 2.868496 4.290418 4.786141 4.314417 2.911418 8 H 2.179282 2.857165 3.420343 2.842907 2.159981 9 H 2.842907 3.420343 2.857165 2.179282 1.091498 10 Br 4.314417 4.786141 4.290418 2.868496 1.986404 11 H 3.361611 2.803107 2.169596 1.096899 2.154145 12 H 3.944974 3.485745 2.185376 1.093893 2.153400 13 H 2.803764 2.165180 1.098788 2.169944 2.818686 14 H 3.484929 2.177916 1.095510 2.163369 3.479774 15 H 2.169944 1.098788 2.165180 2.803764 3.370922 16 H 2.163369 1.095510 2.177916 3.484929 3.957754 17 H 1.096899 2.169596 2.803107 3.361611 2.804014 18 H 1.093893 2.185376 3.485745 3.944974 3.466341 6 7 8 9 10 6 C 0.000000 7 Br 1.986404 0.000000 8 H 1.091498 2.495254 0.000000 9 H 2.159981 3.002852 3.054498 0.000000 10 Br 2.911418 3.542073 3.002852 2.495254 0.000000 11 H 2.804014 4.662889 2.679837 3.066736 2.970182 12 H 3.466341 5.062477 3.822817 2.472450 2.992292 13 H 3.370922 4.914883 4.083977 2.702360 4.647262 14 H 3.957754 5.843313 4.246640 3.844569 5.030879 15 H 2.818686 4.647262 2.702360 4.083977 4.914883 16 H 3.479774 5.030879 3.844569 4.246640 5.843313 17 H 2.154145 2.970182 3.066736 2.679837 4.662889 18 H 2.153400 2.992292 2.472450 3.822817 5.062477 11 12 13 14 15 11 H 0.000000 12 H 1.757425 0.000000 13 H 3.074467 2.500510 0.000000 14 H 2.481431 2.514395 1.759414 0.000000 15 H 2.633077 3.807776 3.070450 2.489982 0.000000 16 H 3.808112 4.332736 2.489982 2.532080 1.759414 17 H 4.036023 4.178071 2.633077 3.808112 3.074467 18 H 4.178071 4.979800 3.807776 4.332736 2.500510 16 17 18 16 H 0.000000 17 H 2.481431 0.000000 18 H 2.514395 1.757425 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 -0.667285 1.316866 1.682519 2 6 0 0.006021 0.766659 2.950524 3 6 0 -0.006021 -0.766659 2.950524 4 6 0 0.667285 -1.316866 1.682519 5 6 0 0.006021 -0.763925 0.413802 6 6 0 -0.006021 0.763925 0.413802 7 35 0 -0.980384 1.474929 -1.164454 8 1 0 1.010780 1.144908 0.302737 9 1 0 -1.010780 -1.144908 0.302737 10 35 0 0.980384 -1.474929 -1.164454 11 1 0 1.728874 -1.040848 1.676905 12 1 0 0.626888 -2.409692 1.656020 13 1 0 -1.042682 -1.126823 3.004848 14 1 0 0.508600 -1.159389 3.834306 15 1 0 1.042682 1.126823 3.004848 16 1 0 -0.508600 1.159389 3.834306 17 1 0 -1.728874 1.040848 1.676905 18 1 0 -0.626888 2.409692 1.656020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8909040 0.8300234 0.4450140 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 930.0085239550 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-13362/379103/Gau-2966.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.952454 0.000000 0.000000 0.304681 Ang= 35.48 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) (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) 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) = -5378.09507952 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 0.000295497 -0.000105644 0.000168464 2 6 0.000367415 0.000096633 -0.000331572 3 6 -0.000103675 0.000319763 -0.000375866 4 6 -0.000355973 0.000010164 -0.000006248 5 6 -0.001686445 -0.001095730 -0.000151276 6 6 0.001123054 0.000206243 0.001662473 7 35 0.000394518 0.000376015 -0.000554611 8 1 -0.000171849 0.000456095 -0.000325364 9 1 0.000437761 -0.000036271 -0.000387900 10 35 0.000068793 0.000355465 -0.000688140 11 1 -0.000266568 0.000294009 0.000131740 12 1 0.000551384 -0.000116113 0.000107136 13 1 0.000008518 -0.000303713 -0.000108315 14 1 -0.000056658 0.000072462 0.000661588 15 1 -0.000042287 0.000250399 0.000198893 16 1 -0.000264624 -0.000579704 0.000200194 17 1 0.000237421 -0.000340026 -0.000053558 18 1 -0.000536284 0.000139953 -0.000147638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001686445 RMS 0.000488794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001541423 RMS 0.000290714 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= -2.15D-04 DEPred=-1.60D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 8.4853D-01 4.3153D-01 Trust test= 1.34D+00 RLast= 1.44D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00468 0.00517 0.00553 0.01816 0.01949 Eigenvalues --- 0.03714 0.04097 0.04169 0.04252 0.04675 Eigenvalues --- 0.04708 0.04838 0.05275 0.05451 0.05863 Eigenvalues --- 0.06235 0.08006 0.08012 0.08079 0.08084 Eigenvalues --- 0.08265 0.08485 0.09392 0.10950 0.11992 Eigenvalues --- 0.13607 0.14342 0.15087 0.15452 0.17411 Eigenvalues --- 0.18528 0.22343 0.27403 0.27631 0.28330 Eigenvalues --- 0.28816 0.28822 0.30242 0.31879 0.31894 Eigenvalues --- 0.31896 0.31948 0.31948 0.31961 0.32006 Eigenvalues --- 0.32013 0.32054 0.34358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.95078603D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86763 0.13237 Iteration 1 RMS(Cart)= 0.00462541 RMS(Int)= 0.00000995 Iteration 2 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 ClnCor: largest displacement from symmetrization is 9.83D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90545 0.00009 0.00026 0.00036 0.00061 2.90607 R2 2.89853 0.00039 -0.00024 0.00105 0.00081 2.89935 R3 2.07284 0.00041 0.00021 0.00075 0.00096 2.07380 R4 2.06716 0.00056 0.00027 0.00104 0.00131 2.06847 R5 2.89764 -0.00008 0.00014 0.00042 0.00056 2.89820 R6 2.07641 0.00029 0.00021 0.00041 0.00062 2.07703 R7 2.07021 0.00066 0.00035 0.00116 0.00151 2.07172 R8 2.90545 0.00009 0.00026 0.00036 0.00061 2.90607 R9 2.07641 0.00029 0.00021 0.00041 0.00062 2.07703 R10 2.07021 0.00066 0.00035 0.00116 0.00151 2.07172 R11 2.89853 0.00039 -0.00024 0.00105 0.00081 2.89935 R12 2.07284 0.00041 0.00021 0.00075 0.00096 2.07380 R13 2.06716 0.00056 0.00027 0.00104 0.00131 2.06847 R14 2.88731 -0.00154 -0.00066 -0.00427 -0.00493 2.88238 R15 2.06263 0.00040 0.00033 0.00049 0.00082 2.06345 R16 3.75376 0.00054 -0.00173 0.00675 0.00502 3.75878 R17 3.75376 0.00054 -0.00173 0.00675 0.00502 3.75878 R18 2.06263 0.00040 0.00033 0.00049 0.00082 2.06345 A1 1.94375 0.00001 -0.00046 -0.00031 -0.00078 1.94297 A2 1.91558 -0.00007 -0.00008 0.00007 -0.00001 1.91557 A3 1.94047 0.00001 -0.00019 0.00021 0.00003 1.94050 A4 1.89895 0.00001 0.00043 -0.00054 -0.00012 1.89883 A5 1.90095 -0.00003 0.00026 -0.00051 -0.00024 1.90070 A6 1.86190 0.00007 0.00008 0.00112 0.00120 1.86310 A7 1.93308 -0.00013 0.00005 0.00154 0.00158 1.93466 A8 1.91414 0.00008 -0.00016 0.00035 0.00019 1.91433 A9 1.90850 0.00007 0.00067 -0.00136 -0.00069 1.90781 A10 1.91259 -0.00006 -0.00093 0.00043 -0.00050 1.91210 A11 1.93349 0.00003 0.00041 -0.00132 -0.00090 1.93259 A12 1.86064 0.00001 -0.00005 0.00031 0.00026 1.86090 A13 1.93308 -0.00013 0.00005 0.00154 0.00158 1.93466 A14 1.91259 -0.00006 -0.00093 0.00043 -0.00050 1.91210 A15 1.93349 0.00003 0.00041 -0.00132 -0.00090 1.93259 A16 1.91414 0.00008 -0.00016 0.00035 0.00019 1.91433 A17 1.90850 0.00007 0.00067 -0.00136 -0.00069 1.90781 A18 1.86064 0.00001 -0.00005 0.00031 0.00026 1.86090 A19 1.94375 0.00001 -0.00046 -0.00031 -0.00078 1.94297 A20 1.91558 -0.00007 -0.00008 0.00007 -0.00001 1.91557 A21 1.94047 0.00001 -0.00019 0.00021 0.00003 1.94050 A22 1.89895 0.00001 0.00043 -0.00054 -0.00012 1.89883 A23 1.90095 -0.00003 0.00026 -0.00051 -0.00024 1.90070 A24 1.86190 0.00007 0.00008 0.00112 0.00120 1.86310 A25 1.94323 0.00004 -0.00045 -0.00073 -0.00119 1.94204 A26 1.93901 0.00014 -0.00070 0.00434 0.00364 1.94265 A27 1.89304 0.00054 0.00179 -0.00007 0.00172 1.89475 A28 1.91952 0.00013 -0.00093 0.00392 0.00299 1.92251 A29 1.94098 -0.00068 -0.00054 -0.00290 -0.00344 1.93755 A30 1.82468 -0.00018 0.00091 -0.00480 -0.00389 1.82079 A31 1.94323 0.00004 -0.00045 -0.00073 -0.00119 1.94204 A32 1.89304 0.00054 0.00179 -0.00007 0.00172 1.89475 A33 1.93901 0.00014 -0.00070 0.00434 0.00364 1.94265 A34 1.94098 -0.00068 -0.00054 -0.00290 -0.00344 1.93755 A35 1.91952 0.00013 -0.00093 0.00392 0.00299 1.92251 A36 1.82468 -0.00018 0.00091 -0.00480 -0.00389 1.82079 D1 -0.97838 0.00005 0.00004 0.00382 0.00386 -0.97452 D2 1.13478 -0.00006 -0.00119 0.00558 0.00439 1.13917 D3 -3.11395 0.00005 -0.00096 0.00537 0.00441 -3.10953 D4 1.12556 0.00002 0.00022 0.00298 0.00320 1.12876 D5 -3.04446 -0.00008 -0.00101 0.00474 0.00373 -3.04073 D6 -1.01001 0.00002 -0.00078 0.00453 0.00376 -1.00625 D7 -3.10183 0.00007 0.00016 0.00454 0.00469 -3.09714 D8 -0.98867 -0.00004 -0.00107 0.00630 0.00522 -0.98344 D9 1.04579 0.00006 -0.00084 0.00609 0.00525 1.05104 D10 0.96505 0.00020 0.00154 0.00282 0.00435 0.96940 D11 3.10620 -0.00026 0.00178 -0.00134 0.00044 3.10664 D12 -1.18085 -0.00009 0.00353 -0.00481 -0.00128 -1.18212 D13 -1.14864 0.00028 0.00165 0.00329 0.00494 -1.14370 D14 0.99251 -0.00018 0.00190 -0.00087 0.00102 0.99353 D15 2.98865 -0.00001 0.00365 -0.00434 -0.00069 2.98795 D16 3.11131 0.00021 0.00118 0.00253 0.00371 3.11501 D17 -1.03073 -0.00025 0.00142 -0.00163 -0.00021 -1.03094 D18 0.96541 -0.00008 0.00317 -0.00510 -0.00192 0.96348 D19 0.98156 -0.00008 -0.00069 -0.00630 -0.00698 0.97457 D20 -1.13252 -0.00006 0.00009 -0.00801 -0.00792 -1.14044 D21 3.10248 -0.00005 0.00047 -0.00787 -0.00740 3.09509 D22 -1.13252 -0.00006 0.00009 -0.00801 -0.00792 -1.14044 D23 3.03659 -0.00003 0.00086 -0.00972 -0.00886 3.02774 D24 0.98841 -0.00003 0.00125 -0.00958 -0.00833 0.98008 D25 3.10248 -0.00005 0.00047 -0.00787 -0.00740 3.09509 D26 0.98841 -0.00003 0.00125 -0.00958 -0.00833 0.98008 D27 -1.05977 -0.00002 0.00163 -0.00944 -0.00781 -1.06758 D28 -0.97838 0.00005 0.00004 0.00382 0.00386 -0.97452 D29 1.12556 0.00002 0.00022 0.00298 0.00320 1.12876 D30 -3.10183 0.00007 0.00016 0.00454 0.00469 -3.09714 D31 1.13478 -0.00006 -0.00119 0.00558 0.00439 1.13917 D32 -3.04446 -0.00008 -0.00101 0.00474 0.00373 -3.04073 D33 -0.98867 -0.00004 -0.00107 0.00630 0.00522 -0.98344 D34 -3.11395 0.00005 -0.00096 0.00537 0.00441 -3.10953 D35 -1.01001 0.00002 -0.00078 0.00453 0.00376 -1.00625 D36 1.04579 0.00006 -0.00084 0.00609 0.00525 1.05104 D37 0.96505 0.00020 0.00154 0.00282 0.00435 0.96940 D38 -1.18085 -0.00009 0.00353 -0.00481 -0.00128 -1.18212 D39 3.10620 -0.00026 0.00178 -0.00134 0.00044 3.10664 D40 -1.14864 0.00028 0.00165 0.00329 0.00494 -1.14370 D41 2.98865 -0.00001 0.00365 -0.00434 -0.00069 2.98795 D42 0.99251 -0.00018 0.00190 -0.00087 0.00102 0.99353 D43 3.11131 0.00021 0.00118 0.00253 0.00371 3.11501 D44 0.96541 -0.00008 0.00317 -0.00510 -0.00192 0.96348 D45 -1.03073 -0.00025 0.00142 -0.00163 -0.00021 -1.03094 D46 -0.95550 -0.00017 -0.00248 -0.00612 -0.00859 -0.96409 D47 -3.06884 -0.00041 -0.00408 -0.00351 -0.00760 -3.07644 D48 1.20153 0.00013 -0.00433 0.00170 -0.00262 1.19891 D49 1.20153 0.00013 -0.00433 0.00170 -0.00262 1.19891 D50 -0.91181 -0.00012 -0.00593 0.00430 -0.00163 -0.91344 D51 -2.92462 0.00042 -0.00617 0.00952 0.00334 -2.92128 D52 -3.06884 -0.00041 -0.00408 -0.00351 -0.00760 -3.07644 D53 1.10101 -0.00066 -0.00569 -0.00091 -0.00660 1.09440 D54 -0.91181 -0.00012 -0.00593 0.00430 -0.00163 -0.91344 Item Value Threshold Converged? Maximum Force 0.001541 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.020374 0.001800 NO RMS Displacement 0.004627 0.001200 NO Predicted change in Energy=-2.570281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008214 0.002617 0.010230 2 6 0 -0.004707 -0.016584 1.547931 3 6 0 1.429638 -0.002967 2.090685 4 6 0 2.210018 1.204368 1.544558 5 6 0 2.200604 1.227178 0.010489 6 6 0 0.776211 1.203402 -0.534534 7 35 0 0.774253 1.112241 -2.521505 8 1 0 0.270535 2.144003 -0.306768 9 1 0 2.775223 0.395423 -0.402203 10 35 0 3.172632 2.849894 -0.604586 11 1 0 1.760761 2.134649 1.914755 12 1 0 3.247725 1.194889 1.892693 13 1 0 1.939938 -0.933576 1.804999 14 1 0 1.429576 0.030989 3.186468 15 1 0 -0.551059 0.857106 1.930319 16 1 0 -0.544659 -0.903118 1.900640 17 1 0 0.446000 -0.919838 -0.373264 18 1 0 -1.029279 0.038369 -0.382544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537825 0.000000 3 C 2.528980 1.533659 0.000000 4 C 2.952782 2.528980 1.537825 0.000000 5 C 2.525555 2.962105 2.536703 1.534267 0.000000 6 C 1.534267 2.536703 2.962105 2.525555 1.525290 7 Br 2.872839 4.294337 4.790147 4.313093 2.908381 8 H 2.182596 2.860734 3.420640 2.841112 2.160183 9 H 2.841112 3.420640 2.860734 2.182596 1.091933 10 Br 4.313093 4.790147 4.294337 2.872839 1.989061 11 H 3.361853 2.806999 2.170252 1.097407 2.154808 12 H 3.945418 3.487813 2.186207 1.094588 2.154112 13 H 2.809440 2.165318 1.099116 2.170616 2.820828 14 H 3.486622 2.178127 1.096309 2.163741 3.480258 15 H 2.170616 1.099116 2.165318 2.809440 3.375552 16 H 2.163741 1.096309 2.178127 3.486622 3.955667 17 H 1.097407 2.170252 2.806999 3.361853 2.799211 18 H 1.094588 2.186207 3.487813 3.945418 3.464085 6 7 8 9 10 6 C 0.000000 7 Br 1.989061 0.000000 8 H 1.091933 2.494659 0.000000 9 H 2.160183 3.001524 3.056158 0.000000 10 Br 2.908381 3.527923 3.001524 2.494659 0.000000 11 H 2.799211 4.658210 2.675076 3.069582 2.975237 12 H 3.464085 5.060636 3.821271 2.475672 2.996845 13 H 3.375552 4.925731 4.088760 2.708446 4.651911 14 H 3.955667 5.846324 4.243926 3.849952 5.035530 15 H 2.820828 4.651911 2.708446 4.088760 4.925731 16 H 3.480258 5.035530 3.849952 4.243926 5.846324 17 H 2.154808 2.975237 3.069582 2.675076 4.658210 18 H 2.154112 2.996845 2.475672 3.821271 5.060636 11 12 13 14 15 11 H 0.000000 12 H 1.759175 0.000000 13 H 3.075411 2.499672 0.000000 14 H 2.480388 2.516780 1.760486 0.000000 15 H 2.641377 3.813958 3.070393 2.486624 0.000000 16 H 3.813554 4.334037 2.486624 2.534466 1.760486 17 H 4.036524 4.178074 2.641377 3.813554 3.075411 18 H 4.178074 4.980664 3.813958 4.334037 2.499672 16 17 18 16 H 0.000000 17 H 2.480388 0.000000 18 H 2.516780 1.759175 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 -1.459645 0.221737 1.685385 2 6 0 -0.622315 0.448053 2.955253 3 6 0 0.622315 -0.448053 2.955253 4 6 0 1.459645 -0.221737 1.685385 5 6 0 0.622315 -0.440853 0.418561 6 6 0 -0.622315 0.440853 0.418561 7 35 0 -1.762770 0.064828 -1.167105 8 1 0 -0.340306 1.489704 0.305869 9 1 0 0.340306 -1.489704 0.305869 10 35 0 1.762770 -0.064828 -1.167105 11 1 0 1.851516 0.803286 1.677282 12 1 0 2.325600 -0.890696 1.658183 13 1 0 0.316691 -1.502177 3.014183 14 1 0 1.242045 -0.251404 3.837952 15 1 0 -0.316691 1.502177 3.014183 16 1 0 -1.242045 0.251404 3.837952 17 1 0 -1.851516 -0.803286 1.677282 18 1 0 -2.325600 0.890696 1.658183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8877906 0.8354634 0.4456759 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 930.4053436467 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-13362/379103/Gau-2966.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.889669 0.000000 0.000000 -0.456605 Ang= -54.34 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) 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) = -5378.09502564 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 -0.000213444 0.000135248 -0.000240196 2 6 0.000348691 0.000076259 0.000058037 3 6 -0.000290040 0.000016339 -0.000215357 4 6 0.000334028 0.000055131 -0.000083249 5 6 -0.000809077 -0.000089162 -0.000147472 6 6 0.000705352 -0.000074600 0.000425695 7 35 -0.000009444 0.000072614 -0.000097348 8 1 0.000011789 -0.000042739 0.000032269 9 1 -0.000038408 0.000000713 0.000039131 10 35 0.000077995 0.000035614 -0.000086527 11 1 -0.000059367 0.000039288 -0.000018098 12 1 0.000120532 -0.000013453 0.000114861 13 1 -0.000030286 -0.000091997 -0.000066870 14 1 -0.000057443 -0.000033723 0.000135379 15 1 0.000031004 0.000093130 0.000064945 16 1 -0.000031224 -0.000106266 0.000102455 17 1 0.000068949 -0.000024159 -0.000007605 18 1 -0.000159606 -0.000048238 -0.000010051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809077 RMS 0.000194782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592523 RMS 0.000086079 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= 5.39D-05 DEPred=-2.57D-05 R=-2.10D+00 Trust test=-2.10D+00 RLast= 3.87D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00468 0.00502 0.00601 0.01803 0.01947 Eigenvalues --- 0.03716 0.04084 0.04095 0.04178 0.04669 Eigenvalues --- 0.04796 0.04840 0.05243 0.05451 0.05893 Eigenvalues --- 0.06222 0.08020 0.08022 0.08068 0.08075 Eigenvalues --- 0.08323 0.08490 0.09400 0.10670 0.11999 Eigenvalues --- 0.12978 0.14204 0.15087 0.15434 0.17403 Eigenvalues --- 0.19518 0.22332 0.27631 0.27653 0.28176 Eigenvalues --- 0.28489 0.28821 0.28892 0.31844 0.31879 Eigenvalues --- 0.31896 0.31907 0.31948 0.31948 0.31961 Eigenvalues --- 0.32008 0.32054 0.33077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.98893849D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10014 -0.13947 0.03933 Iteration 1 RMS(Cart)= 0.00166470 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 ClnCor: largest displacement from symmetrization is 7.42D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90607 0.00012 0.00014 0.00039 0.00053 2.90660 R2 2.89935 -0.00001 0.00001 -0.00007 -0.00006 2.89929 R3 2.07380 0.00007 0.00016 0.00011 0.00027 2.07407 R4 2.06847 0.00014 0.00021 0.00029 0.00050 2.06897 R5 2.89820 -0.00027 0.00010 -0.00095 -0.00085 2.89735 R6 2.07703 0.00007 0.00013 0.00011 0.00023 2.07726 R7 2.07172 0.00014 0.00025 0.00023 0.00048 2.07221 R8 2.90607 0.00012 0.00014 0.00039 0.00053 2.90660 R9 2.07703 0.00007 0.00013 0.00011 0.00023 2.07726 R10 2.07172 0.00014 0.00025 0.00023 0.00048 2.07221 R11 2.89935 -0.00001 0.00001 -0.00007 -0.00006 2.89929 R12 2.07380 0.00007 0.00016 0.00011 0.00027 2.07407 R13 2.06847 0.00014 0.00021 0.00029 0.00050 2.06897 R14 2.88238 -0.00059 -0.00069 -0.00181 -0.00250 2.87988 R15 2.06345 -0.00005 0.00018 -0.00036 -0.00018 2.06327 R16 3.75878 0.00010 -0.00001 0.00144 0.00143 3.76021 R17 3.75878 0.00010 -0.00001 0.00144 0.00143 3.76021 R18 2.06345 -0.00005 0.00018 -0.00036 -0.00018 2.06327 A1 1.94297 -0.00013 -0.00021 -0.00135 -0.00156 1.94141 A2 1.91557 0.00001 -0.00003 -0.00026 -0.00029 1.91529 A3 1.94050 0.00003 -0.00005 0.00065 0.00060 1.94110 A4 1.89883 -0.00002 0.00011 -0.00082 -0.00070 1.89812 A5 1.90070 0.00012 0.00005 0.00156 0.00162 1.90232 A6 1.86310 -0.00002 0.00014 0.00026 0.00040 1.86350 A7 1.93466 0.00003 0.00017 0.00042 0.00059 1.93525 A8 1.91433 0.00004 -0.00003 0.00021 0.00019 1.91452 A9 1.90781 0.00001 0.00013 0.00014 0.00027 1.90808 A10 1.91210 -0.00005 -0.00033 -0.00011 -0.00043 1.91167 A11 1.93259 -0.00004 0.00003 -0.00086 -0.00083 1.93175 A12 1.86090 0.00002 0.00001 0.00020 0.00021 1.86110 A13 1.93466 0.00003 0.00017 0.00042 0.00059 1.93525 A14 1.91210 -0.00005 -0.00033 -0.00011 -0.00043 1.91167 A15 1.93259 -0.00004 0.00003 -0.00086 -0.00083 1.93175 A16 1.91433 0.00004 -0.00003 0.00021 0.00019 1.91452 A17 1.90781 0.00001 0.00013 0.00014 0.00027 1.90808 A18 1.86090 0.00002 0.00001 0.00020 0.00021 1.86110 A19 1.94297 -0.00013 -0.00021 -0.00135 -0.00156 1.94141 A20 1.91557 0.00001 -0.00003 -0.00026 -0.00029 1.91529 A21 1.94050 0.00003 -0.00005 0.00065 0.00060 1.94110 A22 1.89883 -0.00002 0.00011 -0.00082 -0.00070 1.89812 A23 1.90070 0.00012 0.00005 0.00156 0.00162 1.90232 A24 1.86310 -0.00002 0.00014 0.00026 0.00040 1.86350 A25 1.94204 0.00012 -0.00025 0.00055 0.00030 1.94234 A26 1.94265 -0.00002 0.00016 -0.00038 -0.00022 1.94243 A27 1.89475 -0.00003 0.00070 -0.00046 0.00024 1.89499 A28 1.92251 -0.00004 0.00002 0.00021 0.00024 1.92275 A29 1.93755 -0.00004 -0.00051 0.00058 0.00008 1.93762 A30 1.82079 0.00000 -0.00012 -0.00057 -0.00069 1.82010 A31 1.94204 0.00012 -0.00025 0.00055 0.00030 1.94234 A32 1.89475 -0.00003 0.00070 -0.00046 0.00024 1.89499 A33 1.94265 -0.00002 0.00016 -0.00038 -0.00022 1.94243 A34 1.93755 -0.00004 -0.00051 0.00058 0.00008 1.93762 A35 1.92251 -0.00004 0.00002 0.00021 0.00024 1.92275 A36 1.82079 0.00000 -0.00012 -0.00057 -0.00069 1.82010 D1 -0.97452 0.00006 0.00040 0.00015 0.00055 -0.97396 D2 1.13917 0.00004 0.00009 0.00043 0.00052 1.13969 D3 -3.10953 0.00009 0.00016 0.00087 0.00103 -3.10850 D4 1.12876 -0.00004 0.00039 -0.00191 -0.00153 1.12723 D5 -3.04073 -0.00005 0.00007 -0.00164 -0.00156 -3.04229 D6 -1.00625 0.00000 0.00014 -0.00120 -0.00105 -1.00730 D7 -3.09714 -0.00003 0.00052 -0.00136 -0.00085 -3.09798 D8 -0.98344 -0.00005 0.00020 -0.00108 -0.00088 -0.98433 D9 1.05104 0.00000 0.00027 -0.00064 -0.00037 1.05067 D10 0.96940 -0.00005 0.00089 0.00016 0.00105 0.97046 D11 3.10664 -0.00004 0.00057 0.00093 0.00151 3.10815 D12 -1.18212 -0.00006 0.00092 -0.00023 0.00069 -1.18143 D13 -1.14370 0.00003 0.00098 0.00188 0.00286 -1.14084 D14 0.99353 0.00004 0.00067 0.00265 0.00332 0.99685 D15 2.98795 0.00002 0.00101 0.00149 0.00250 2.99046 D16 3.11501 -0.00001 0.00072 0.00117 0.00189 3.11690 D17 -1.03094 0.00000 0.00040 0.00194 0.00234 -1.02860 D18 0.96348 -0.00002 0.00075 0.00078 0.00153 0.96501 D19 0.97457 0.00005 -0.00090 0.00072 -0.00018 0.97439 D20 -1.14044 0.00001 -0.00077 0.00026 -0.00051 -1.14095 D21 3.09509 0.00005 -0.00060 0.00059 -0.00001 3.09508 D22 -1.14044 0.00001 -0.00077 0.00026 -0.00051 -1.14095 D23 3.02774 -0.00002 -0.00063 -0.00021 -0.00084 3.02690 D24 0.98008 0.00001 -0.00046 0.00013 -0.00034 0.97974 D25 3.09509 0.00005 -0.00060 0.00059 -0.00001 3.09508 D26 0.98008 0.00001 -0.00046 0.00013 -0.00034 0.97974 D27 -1.06758 0.00004 -0.00030 0.00047 0.00017 -1.06741 D28 -0.97452 0.00006 0.00040 0.00015 0.00055 -0.97396 D29 1.12876 -0.00004 0.00039 -0.00191 -0.00153 1.12723 D30 -3.09714 -0.00003 0.00052 -0.00136 -0.00085 -3.09798 D31 1.13917 0.00004 0.00009 0.00043 0.00052 1.13969 D32 -3.04073 -0.00005 0.00007 -0.00164 -0.00156 -3.04229 D33 -0.98344 -0.00005 0.00020 -0.00108 -0.00088 -0.98433 D34 -3.10953 0.00009 0.00016 0.00087 0.00103 -3.10850 D35 -1.00625 0.00000 0.00014 -0.00120 -0.00105 -1.00730 D36 1.05104 0.00000 0.00027 -0.00064 -0.00037 1.05067 D37 0.96940 -0.00005 0.00089 0.00016 0.00105 0.97046 D38 -1.18212 -0.00006 0.00092 -0.00023 0.00069 -1.18143 D39 3.10664 -0.00004 0.00057 0.00093 0.00151 3.10815 D40 -1.14370 0.00003 0.00098 0.00188 0.00286 -1.14084 D41 2.98795 0.00002 0.00101 0.00149 0.00250 2.99046 D42 0.99353 0.00004 0.00067 0.00265 0.00332 0.99685 D43 3.11501 -0.00001 0.00072 0.00117 0.00189 3.11690 D44 0.96348 -0.00002 0.00075 0.00078 0.00153 0.96501 D45 -1.03094 0.00000 0.00040 0.00194 0.00234 -1.02860 D46 -0.96409 -0.00007 -0.00160 -0.00136 -0.00295 -0.96705 D47 -3.07644 -0.00008 -0.00197 -0.00155 -0.00352 -3.07996 D48 1.19891 -0.00004 -0.00155 -0.00131 -0.00286 1.19604 D49 1.19891 -0.00004 -0.00155 -0.00131 -0.00286 1.19604 D50 -0.91344 -0.00005 -0.00193 -0.00150 -0.00343 -0.91687 D51 -2.92128 -0.00001 -0.00150 -0.00127 -0.00277 -2.92405 D52 -3.07644 -0.00008 -0.00197 -0.00155 -0.00352 -3.07996 D53 1.09440 -0.00010 -0.00235 -0.00173 -0.00408 1.09032 D54 -0.91344 -0.00005 -0.00193 -0.00150 -0.00343 -0.91687 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.008560 0.001800 NO RMS Displacement 0.001665 0.001200 NO Predicted change in Energy=-3.092261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008333 0.002263 0.009566 2 6 0 -0.004320 -0.016794 1.547548 3 6 0 1.429453 -0.002437 2.090524 4 6 0 2.210344 1.205048 1.544668 5 6 0 2.199864 1.226169 0.010612 6 6 0 0.776453 1.203624 -0.533321 7 35 0 0.773406 1.116771 -2.521239 8 1 0 0.270947 2.143823 -0.303983 9 1 0 2.773437 0.393434 -0.401302 10 35 0 3.174525 2.847017 -0.607658 11 1 0 1.759680 2.135370 1.913474 12 1 0 3.247981 1.196570 1.893865 13 1 0 1.939781 -0.933302 1.805246 14 1 0 1.428170 0.031628 3.186559 15 1 0 -0.550974 0.856718 1.930267 16 1 0 -0.543373 -0.903946 1.900871 17 1 0 0.447735 -0.919527 -0.373736 18 1 0 -1.029579 0.036619 -0.383599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538105 0.000000 3 C 2.529355 1.533210 0.000000 4 C 2.953939 2.529355 1.538105 0.000000 5 C 2.524694 2.960668 2.535555 1.534237 0.000000 6 C 1.534237 2.535555 2.960668 2.524694 1.523965 7 Br 2.873711 4.294747 4.790760 4.313256 2.908095 8 H 2.182336 2.858707 3.417928 2.839026 2.159116 9 H 2.839026 3.417928 2.858707 2.182336 1.091836 10 Br 4.313256 4.790760 4.294747 2.873711 1.989817 11 H 3.361678 2.806672 2.170395 1.097550 2.154366 12 H 3.947218 3.488502 2.187084 1.094852 2.155473 13 H 2.809786 2.164699 1.099240 2.171093 2.819870 14 H 3.486788 2.177322 1.096565 2.164374 3.479810 15 H 2.171093 1.099240 2.164699 2.809786 3.374711 16 H 2.164374 1.096565 2.177322 3.486788 3.954215 17 H 1.097550 2.170395 2.806672 3.361678 2.796728 18 H 1.094852 2.187084 3.488502 3.947218 3.464063 6 7 8 9 10 6 C 0.000000 7 Br 1.989817 0.000000 8 H 1.091836 2.494699 0.000000 9 H 2.159116 3.002910 3.055452 0.000000 10 Br 2.908095 3.524331 3.002910 2.494699 0.000000 11 H 2.796728 4.655852 2.670864 3.069240 2.977304 12 H 3.464063 5.061919 3.819758 2.477501 2.997831 13 H 3.374711 4.927646 4.086876 2.706301 4.651614 14 H 3.954215 5.846812 4.240804 3.848818 5.037088 15 H 2.819870 4.651614 2.706301 4.086876 4.927646 16 H 3.479810 5.037088 3.848818 4.240804 5.846812 17 H 2.154366 2.977304 3.069240 2.670864 4.655852 18 H 2.155473 2.997831 2.477501 3.819758 5.061919 11 12 13 14 15 11 H 0.000000 12 H 1.759764 0.000000 13 H 3.075857 2.501119 0.000000 14 H 2.481205 2.517908 1.760926 0.000000 15 H 2.640901 3.814300 3.069798 2.485168 0.000000 16 H 3.813352 4.334349 2.485168 2.532840 1.760926 17 H 4.035459 4.178667 2.640901 3.813352 3.075857 18 H 4.178667 4.982955 3.814300 4.334349 2.501119 16 17 18 16 H 0.000000 17 H 2.481205 0.000000 18 H 2.517908 1.759764 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 -1.409655 0.440808 1.686038 2 6 0 -0.547135 0.536961 2.955912 3 6 0 0.547135 -0.536961 2.955912 4 6 0 1.409655 -0.440808 1.686038 5 6 0 0.547135 -0.530340 0.420366 6 6 0 -0.547135 0.530340 0.420366 7 35 0 -1.729944 0.335443 -1.167825 8 1 0 -0.108275 1.523884 0.309104 9 1 0 0.108275 -1.523884 0.309104 10 35 0 1.729944 -0.335443 -1.167825 11 1 0 1.951219 0.513784 1.677203 12 1 0 2.165076 -1.232844 1.659244 13 1 0 0.084953 -1.532546 3.015291 14 1 0 1.189099 -0.435733 3.839139 15 1 0 -0.084953 1.532546 3.015291 16 1 0 -1.189099 0.435733 3.839139 17 1 0 -1.951219 -0.513784 1.677203 18 1 0 -2.165076 1.232844 1.659244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8871879 0.8368356 0.4458392 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 930.5278137503 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-13362/379103/Gau-2966.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997031 0.000000 0.000000 0.077000 Ang= 8.83 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) = -5378.09512858 A.U. after 8 cycles NFock= 8 Conv=0.21D-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 0.000250335 0.000039693 0.000007469 2 6 -0.000339326 -0.000142117 -0.000283162 3 6 0.000375973 0.000199975 0.000184864 4 6 -0.000195510 0.000046864 -0.000154526 5 6 0.000377383 0.000086724 0.000242607 6 6 -0.000402917 -0.000127038 -0.000174117 7 35 0.000001595 -0.000075557 0.000038015 8 1 -0.000073433 0.000067766 -0.000007720 9 1 0.000083587 -0.000051734 -0.000019518 10 35 -0.000042702 0.000010658 0.000072246 11 1 0.000039284 -0.000045790 -0.000016312 12 1 -0.000121019 -0.000123220 -0.000050598 13 1 0.000042122 0.000001416 0.000017207 14 1 0.000044160 -0.000046896 -0.000005152 15 1 -0.000042458 -0.000001947 -0.000016305 16 1 -0.000047165 0.000042150 0.000013214 17 1 -0.000037274 0.000048964 0.000010919 18 1 0.000087365 0.000070086 0.000140870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402917 RMS 0.000142512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341417 RMS 0.000071162 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.03D-04 DEPred=-3.09D-06 R= 3.33D+01 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 4.2426D-01 4.5334D-02 Trust test= 3.33D+01 RLast= 1.51D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00468 0.00546 0.00627 0.01893 0.01945 Eigenvalues --- 0.03720 0.03822 0.04092 0.04212 0.04667 Eigenvalues --- 0.04840 0.04914 0.05421 0.05457 0.05882 Eigenvalues --- 0.06176 0.07967 0.08025 0.08059 0.08125 Eigenvalues --- 0.08483 0.08579 0.09401 0.10828 0.12000 Eigenvalues --- 0.12950 0.14904 0.15087 0.15432 0.17401 Eigenvalues --- 0.19788 0.22332 0.27463 0.27632 0.27863 Eigenvalues --- 0.28804 0.28821 0.31399 0.31764 0.31879 Eigenvalues --- 0.31896 0.31926 0.31948 0.31961 0.31984 Eigenvalues --- 0.32054 0.33339 0.37868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.03585083D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56027 0.45530 -0.01557 0.00000 Iteration 1 RMS(Cart)= 0.00110727 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 4.24D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90660 -0.00015 -0.00022 -0.00007 -0.00030 2.90630 R2 2.89929 -0.00017 0.00004 -0.00033 -0.00029 2.89900 R3 2.07407 -0.00007 -0.00010 -0.00001 -0.00012 2.07395 R4 2.06897 -0.00012 -0.00020 0.00000 -0.00020 2.06877 R5 2.89735 0.00034 0.00038 0.00009 0.00047 2.89782 R6 2.07726 0.00002 -0.00009 0.00013 0.00004 2.07730 R7 2.07221 -0.00001 -0.00019 0.00020 0.00001 2.07222 R8 2.90660 -0.00015 -0.00022 -0.00007 -0.00030 2.90630 R9 2.07726 0.00002 -0.00009 0.00013 0.00004 2.07730 R10 2.07221 -0.00001 -0.00019 0.00020 0.00001 2.07222 R11 2.89929 -0.00017 0.00004 -0.00033 -0.00029 2.89900 R12 2.07407 -0.00007 -0.00010 -0.00001 -0.00012 2.07395 R13 2.06897 -0.00012 -0.00020 0.00000 -0.00020 2.06877 R14 2.87988 0.00034 0.00102 -0.00039 0.00063 2.88051 R15 2.06327 0.00010 0.00009 0.00007 0.00016 2.06343 R16 3.76021 -0.00004 -0.00055 0.00026 -0.00028 3.75992 R17 3.76021 -0.00004 -0.00055 0.00026 -0.00028 3.75992 R18 2.06327 0.00010 0.00009 0.00007 0.00016 2.06343 A1 1.94141 0.00010 0.00067 -0.00014 0.00054 1.94195 A2 1.91529 0.00000 0.00013 0.00010 0.00023 1.91552 A3 1.94110 -0.00010 -0.00026 -0.00054 -0.00080 1.94030 A4 1.89812 -0.00001 0.00031 -0.00006 0.00025 1.89837 A5 1.90232 -0.00004 -0.00072 0.00031 -0.00040 1.90192 A6 1.86350 0.00004 -0.00016 0.00034 0.00019 1.86368 A7 1.93525 -0.00005 -0.00023 0.00002 -0.00021 1.93504 A8 1.91452 -0.00003 -0.00008 -0.00007 -0.00015 1.91437 A9 1.90808 0.00004 -0.00013 0.00039 0.00026 1.90834 A10 1.91167 0.00003 0.00018 -0.00025 -0.00007 1.91159 A11 1.93175 0.00003 0.00035 0.00003 0.00038 1.93214 A12 1.86110 -0.00003 -0.00009 -0.00012 -0.00020 1.86090 A13 1.93525 -0.00005 -0.00023 0.00002 -0.00021 1.93504 A14 1.91167 0.00003 0.00018 -0.00025 -0.00007 1.91159 A15 1.93175 0.00003 0.00035 0.00003 0.00038 1.93214 A16 1.91452 -0.00003 -0.00008 -0.00007 -0.00015 1.91437 A17 1.90808 0.00004 -0.00013 0.00039 0.00026 1.90834 A18 1.86110 -0.00003 -0.00009 -0.00012 -0.00020 1.86090 A19 1.94141 0.00010 0.00067 -0.00014 0.00054 1.94195 A20 1.91529 0.00000 0.00013 0.00010 0.00023 1.91552 A21 1.94110 -0.00010 -0.00026 -0.00054 -0.00080 1.94030 A22 1.89812 -0.00001 0.00031 -0.00006 0.00025 1.89837 A23 1.90232 -0.00004 -0.00072 0.00031 -0.00040 1.90192 A24 1.86350 0.00004 -0.00016 0.00034 0.00019 1.86368 A25 1.94234 -0.00005 -0.00015 0.00039 0.00024 1.94258 A26 1.94243 -0.00002 0.00015 -0.00027 -0.00011 1.94231 A27 1.89499 -0.00001 -0.00008 -0.00014 -0.00022 1.89477 A28 1.92275 0.00004 -0.00006 0.00011 0.00006 1.92280 A29 1.93762 0.00004 -0.00009 -0.00009 -0.00017 1.93745 A30 1.82010 0.00001 0.00024 -0.00005 0.00019 1.82029 A31 1.94234 -0.00005 -0.00015 0.00039 0.00024 1.94258 A32 1.89499 -0.00001 -0.00008 -0.00014 -0.00022 1.89477 A33 1.94243 -0.00002 0.00015 -0.00027 -0.00011 1.94231 A34 1.93762 0.00004 -0.00009 -0.00009 -0.00017 1.93745 A35 1.92275 0.00004 -0.00006 0.00011 0.00006 1.92280 A36 1.82010 0.00001 0.00024 -0.00005 0.00019 1.82029 D1 -0.97396 -0.00003 -0.00018 0.00011 -0.00007 -0.97404 D2 1.13969 -0.00003 -0.00016 -0.00024 -0.00040 1.13929 D3 -3.10850 -0.00006 -0.00038 -0.00020 -0.00059 -3.10909 D4 1.12723 0.00003 0.00072 0.00002 0.00074 1.12797 D5 -3.04229 0.00002 0.00074 -0.00033 0.00041 -3.04188 D6 -1.00730 -0.00001 0.00052 -0.00029 0.00023 -1.00707 D7 -3.09798 0.00002 0.00045 0.00018 0.00063 -3.09736 D8 -0.98433 0.00002 0.00047 -0.00017 0.00030 -0.98403 D9 1.05067 -0.00001 0.00024 -0.00013 0.00011 1.05078 D10 0.97046 0.00003 -0.00040 -0.00054 -0.00094 0.96952 D11 3.10815 0.00004 -0.00066 -0.00049 -0.00115 3.10700 D12 -1.18143 0.00004 -0.00033 -0.00078 -0.00111 -1.18254 D13 -1.14084 -0.00002 -0.00118 -0.00055 -0.00173 -1.14257 D14 0.99685 -0.00002 -0.00144 -0.00050 -0.00194 0.99491 D15 2.99046 -0.00002 -0.00111 -0.00078 -0.00190 2.98856 D16 3.11690 -0.00005 -0.00077 -0.00110 -0.00187 3.11503 D17 -1.02860 -0.00004 -0.00103 -0.00105 -0.00208 -1.03068 D18 0.96501 -0.00005 -0.00070 -0.00133 -0.00204 0.96297 D19 0.97439 -0.00007 -0.00003 0.00030 0.00027 0.97466 D20 -1.14095 -0.00002 0.00010 0.00054 0.00064 -1.14031 D21 3.09508 -0.00003 -0.00011 0.00082 0.00071 3.09579 D22 -1.14095 -0.00002 0.00010 0.00054 0.00064 -1.14031 D23 3.02690 0.00002 0.00023 0.00079 0.00102 3.02792 D24 0.97974 0.00002 0.00002 0.00107 0.00109 0.98083 D25 3.09508 -0.00003 -0.00011 0.00082 0.00071 3.09579 D26 0.97974 0.00002 0.00002 0.00107 0.00109 0.98083 D27 -1.06741 0.00001 -0.00020 0.00135 0.00115 -1.06626 D28 -0.97396 -0.00003 -0.00018 0.00011 -0.00007 -0.97404 D29 1.12723 0.00003 0.00072 0.00002 0.00074 1.12797 D30 -3.09798 0.00002 0.00045 0.00018 0.00063 -3.09736 D31 1.13969 -0.00003 -0.00016 -0.00024 -0.00040 1.13929 D32 -3.04229 0.00002 0.00074 -0.00033 0.00041 -3.04188 D33 -0.98433 0.00002 0.00047 -0.00017 0.00030 -0.98403 D34 -3.10850 -0.00006 -0.00038 -0.00020 -0.00059 -3.10909 D35 -1.00730 -0.00001 0.00052 -0.00029 0.00023 -1.00707 D36 1.05067 -0.00001 0.00024 -0.00013 0.00011 1.05078 D37 0.97046 0.00003 -0.00040 -0.00054 -0.00094 0.96952 D38 -1.18143 0.00004 -0.00033 -0.00078 -0.00111 -1.18254 D39 3.10815 0.00004 -0.00066 -0.00049 -0.00115 3.10700 D40 -1.14084 -0.00002 -0.00118 -0.00055 -0.00173 -1.14257 D41 2.99046 -0.00002 -0.00111 -0.00078 -0.00190 2.98856 D42 0.99685 -0.00002 -0.00144 -0.00050 -0.00194 0.99491 D43 3.11690 -0.00005 -0.00077 -0.00110 -0.00187 3.11503 D44 0.96501 -0.00005 -0.00070 -0.00133 -0.00204 0.96297 D45 -1.02860 -0.00004 -0.00103 -0.00105 -0.00208 -1.03068 D46 -0.96705 0.00005 0.00117 0.00056 0.00173 -0.96532 D47 -3.07996 0.00007 0.00143 0.00053 0.00196 -3.07800 D48 1.19604 0.00001 0.00122 0.00057 0.00179 1.19783 D49 1.19604 0.00001 0.00122 0.00057 0.00179 1.19783 D50 -0.91687 0.00004 0.00148 0.00054 0.00202 -0.91484 D51 -2.92405 -0.00002 0.00127 0.00059 0.00186 -2.92219 D52 -3.07996 0.00007 0.00143 0.00053 0.00196 -3.07800 D53 1.09032 0.00010 0.00169 0.00050 0.00219 1.09251 D54 -0.91687 0.00004 0.00148 0.00054 0.00202 -0.91484 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.005447 0.001800 NO RMS Displacement 0.001107 0.001200 YES Predicted change in Energy=-1.288043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008374 0.002415 0.009770 2 6 0 -0.004474 -0.016592 1.547596 3 6 0 1.429614 -0.002628 2.090459 4 6 0 2.210319 1.204793 1.544638 5 6 0 2.199981 1.226778 0.010748 6 6 0 0.776469 1.203226 -0.533815 7 35 0 0.774541 1.113889 -2.521474 8 1 0 0.270520 2.143586 -0.305710 9 1 0 2.774580 0.394802 -0.401498 10 35 0 3.172870 2.849076 -0.606025 11 1 0 1.760437 2.135134 1.914167 12 1 0 3.247961 1.195149 1.893462 13 1 0 1.939787 -0.933405 1.804536 14 1 0 1.428913 0.030747 3.186521 15 1 0 -0.550653 0.857338 1.930099 16 1 0 -0.544218 -0.903226 1.901182 17 1 0 0.446702 -0.919727 -0.373690 18 1 0 -1.029780 0.037691 -0.382602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537948 0.000000 3 C 2.529249 1.533462 0.000000 4 C 2.953664 2.529249 1.537948 0.000000 5 C 2.525054 2.960995 2.535764 1.534083 0.000000 6 C 1.534083 2.535764 2.960995 2.525054 1.524300 7 Br 2.873242 4.294435 4.790162 4.313118 2.908053 8 H 2.182183 2.859499 3.419262 2.840412 2.159515 9 H 2.840412 3.419262 2.859499 2.182183 1.091922 10 Br 4.313118 4.790162 4.294435 2.873242 1.989666 11 H 3.362129 2.806994 2.170380 1.097489 2.154372 12 H 3.946470 3.488019 2.186290 1.094747 2.154965 13 H 2.809319 2.164882 1.099261 2.170857 2.819887 14 H 3.486881 2.177824 1.096570 2.164429 3.480024 15 H 2.170857 1.099261 2.164882 2.809319 3.374372 16 H 2.164429 1.096570 2.177824 3.486881 3.954907 17 H 1.097489 2.170380 2.806994 3.362129 2.798082 18 H 1.094747 2.186290 3.488019 3.946470 3.464103 6 7 8 9 10 6 C 0.000000 7 Br 1.989666 0.000000 8 H 1.091922 2.494779 0.000000 9 H 2.159515 3.001923 3.055771 0.000000 10 Br 2.908053 3.525876 3.001923 2.494779 0.000000 11 H 2.798082 4.657236 2.673533 3.069128 2.975911 12 H 3.464103 5.061231 3.821131 2.476183 2.998090 13 H 3.374372 4.925806 4.087476 2.706954 4.651715 14 H 3.954907 5.846588 4.242833 3.849316 5.036642 15 H 2.819887 4.651715 2.706954 4.087476 4.925806 16 H 3.480024 5.036642 3.849316 4.242833 5.846588 17 H 2.154372 2.975911 3.069128 2.673533 4.657236 18 H 2.154965 2.998090 2.476183 3.821131 5.061231 11 12 13 14 15 11 H 0.000000 12 H 1.759752 0.000000 13 H 3.075731 2.499994 0.000000 14 H 2.481378 2.517294 1.760814 0.000000 15 H 2.640863 3.813781 3.069987 2.486068 0.000000 16 H 3.813560 4.334035 2.486068 2.533308 1.760814 17 H 4.036381 4.178484 2.640863 3.813560 3.075731 18 H 4.178484 4.981891 3.813781 4.334035 2.499994 16 17 18 16 H 0.000000 17 H 2.481378 0.000000 18 H 2.517294 1.759752 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 -1.440744 0.324485 1.685655 2 6 0 -0.589072 0.490786 2.955412 3 6 0 0.589072 -0.490786 2.955412 4 6 0 1.440744 -0.324485 1.685655 5 6 0 0.589072 -0.483598 0.419658 6 6 0 -0.589072 0.483598 0.419658 7 35 0 -1.752626 0.190401 -1.167462 8 1 0 -0.233600 1.509922 0.307444 9 1 0 0.233600 -1.509922 0.307444 10 35 0 1.752626 -0.190401 -1.167462 11 1 0 1.903508 0.670632 1.677165 12 1 0 2.257398 -1.053074 1.659116 13 1 0 0.209253 -1.520664 3.014267 14 1 0 1.220612 -0.338405 3.838816 15 1 0 -0.209253 1.520664 3.014267 16 1 0 -1.220612 0.338405 3.838816 17 1 0 -1.903508 -0.670632 1.677165 18 1 0 -2.257398 1.053074 1.659116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8875035 0.8362376 0.4457992 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 930.4850472366 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-13362/379103/Gau-2966.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999142 0.000000 0.000000 -0.041421 Ang= -4.75 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) (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) = -5378.09511882 A.U. after 7 cycles NFock= 7 Conv=0.45D-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 -0.000121251 -0.000028221 -0.000077817 2 6 0.000060044 0.000023639 0.000080860 3 6 -0.000082412 -0.000058954 -0.000020863 4 6 0.000129284 0.000040903 0.000056270 5 6 -0.000132795 -0.000069349 -0.000101075 6 6 0.000138191 0.000077868 0.000086603 7 35 -0.000028329 0.000008906 -0.000016537 8 1 0.000003041 -0.000000072 0.000011020 9 1 -0.000008025 -0.000007797 0.000002348 10 35 0.000033960 -0.000000016 0.000001433 11 1 0.000001721 -0.000020337 0.000005850 12 1 -0.000010328 -0.000005077 -0.000015596 13 1 -0.000000012 0.000006505 0.000004963 14 1 -0.000010371 -0.000012806 -0.000037482 15 1 -0.000000560 -0.000007408 -0.000003430 16 1 0.000023462 0.000033472 0.000002370 17 1 -0.000010344 0.000006723 0.000017279 18 1 0.000014724 0.000012017 0.000003805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138191 RMS 0.000050469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076092 RMS 0.000017642 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= 9.76D-06 DEPred=-1.29D-06 R=-7.58D+00 Trust test=-7.58D+00 RLast= 1.00D-02 DXMaxT set to 1.26D-01 ITU= -1 1 -1 1 1 0 Eigenvalues --- 0.00468 0.00560 0.00667 0.01891 0.01945 Eigenvalues --- 0.03720 0.03796 0.04092 0.04233 0.04668 Eigenvalues --- 0.04840 0.04915 0.05420 0.05455 0.05891 Eigenvalues --- 0.06389 0.07851 0.08023 0.08063 0.08105 Eigenvalues --- 0.08485 0.08817 0.09404 0.11023 0.11999 Eigenvalues --- 0.12912 0.14800 0.15087 0.15435 0.17404 Eigenvalues --- 0.20039 0.22332 0.27536 0.27632 0.28821 Eigenvalues --- 0.28831 0.29300 0.31548 0.31879 0.31896 Eigenvalues --- 0.31921 0.31948 0.31961 0.32021 0.32054 Eigenvalues --- 0.32202 0.35061 0.41150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.98435318D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80312 0.19107 0.01159 0.00269 -0.00847 Iteration 1 RMS(Cart)= 0.00027796 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 6.47D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90630 0.00004 0.00004 0.00002 0.00006 2.90636 R2 2.89900 0.00004 0.00008 -0.00002 0.00006 2.89905 R3 2.07395 0.00000 0.00001 -0.00004 -0.00002 2.07393 R4 2.06877 -0.00002 0.00003 -0.00012 -0.00009 2.06868 R5 2.89782 -0.00006 -0.00009 0.00010 0.00000 2.89782 R6 2.07730 -0.00001 -0.00002 0.00000 -0.00002 2.07728 R7 2.07222 -0.00003 -0.00002 -0.00005 -0.00007 2.07215 R8 2.90630 0.00004 0.00004 0.00002 0.00006 2.90636 R9 2.07730 -0.00001 -0.00002 0.00000 -0.00002 2.07728 R10 2.07222 -0.00003 -0.00002 -0.00005 -0.00007 2.07215 R11 2.89900 0.00004 0.00008 -0.00002 0.00006 2.89905 R12 2.07395 0.00000 0.00001 -0.00004 -0.00002 2.07393 R13 2.06877 -0.00002 0.00003 -0.00012 -0.00009 2.06868 R14 2.88051 -0.00008 -0.00010 -0.00013 -0.00022 2.88029 R15 2.06343 -0.00001 -0.00005 0.00006 0.00002 2.06345 R16 3.75992 0.00002 0.00019 0.00001 0.00020 3.76012 R17 3.75992 0.00002 0.00019 0.00001 0.00020 3.76012 R18 2.06343 -0.00001 -0.00005 0.00006 0.00002 2.06345 A1 1.94195 -0.00003 -0.00007 -0.00009 -0.00016 1.94178 A2 1.91552 0.00000 -0.00004 -0.00005 -0.00009 1.91542 A3 1.94030 0.00002 0.00017 -0.00012 0.00004 1.94034 A4 1.89837 0.00000 -0.00007 0.00010 0.00003 1.89840 A5 1.90192 0.00002 0.00005 0.00002 0.00007 1.90200 A6 1.86368 0.00000 -0.00004 0.00016 0.00012 1.86380 A7 1.93504 0.00001 0.00004 0.00009 0.00013 1.93517 A8 1.91437 0.00000 0.00004 -0.00013 -0.00009 1.91428 A9 1.90834 0.00000 -0.00010 0.00014 0.00005 1.90838 A10 1.91159 0.00000 0.00007 0.00006 0.00013 1.91172 A11 1.93214 -0.00001 -0.00010 -0.00004 -0.00014 1.93199 A12 1.86090 0.00000 0.00004 -0.00013 -0.00008 1.86082 A13 1.93504 0.00001 0.00004 0.00009 0.00013 1.93517 A14 1.91159 0.00000 0.00007 0.00006 0.00013 1.91172 A15 1.93214 -0.00001 -0.00010 -0.00004 -0.00014 1.93199 A16 1.91437 0.00000 0.00004 -0.00013 -0.00009 1.91428 A17 1.90834 0.00000 -0.00010 0.00014 0.00005 1.90838 A18 1.86090 0.00000 0.00004 -0.00013 -0.00008 1.86082 A19 1.94195 -0.00003 -0.00007 -0.00009 -0.00016 1.94178 A20 1.91552 0.00000 -0.00004 -0.00005 -0.00009 1.91542 A21 1.94030 0.00002 0.00017 -0.00012 0.00004 1.94034 A22 1.89837 0.00000 -0.00007 0.00010 0.00003 1.89840 A23 1.90192 0.00002 0.00005 0.00002 0.00007 1.90200 A24 1.86368 0.00000 -0.00004 0.00016 0.00012 1.86380 A25 1.94258 0.00001 -0.00003 -0.00002 -0.00005 1.94253 A26 1.94231 0.00000 0.00009 -0.00006 0.00003 1.94234 A27 1.89477 -0.00003 -0.00006 -0.00013 -0.00019 1.89458 A28 1.92280 0.00000 0.00006 0.00012 0.00018 1.92299 A29 1.93745 0.00001 0.00005 0.00003 0.00007 1.93752 A30 1.82029 0.00000 -0.00011 0.00007 -0.00004 1.82024 A31 1.94258 0.00001 -0.00003 -0.00002 -0.00005 1.94253 A32 1.89477 -0.00003 -0.00006 -0.00013 -0.00019 1.89458 A33 1.94231 0.00000 0.00009 -0.00006 0.00003 1.94234 A34 1.93745 0.00001 0.00005 0.00003 0.00007 1.93752 A35 1.92280 0.00000 0.00006 0.00012 0.00018 1.92299 A36 1.82029 0.00000 -0.00011 0.00007 -0.00004 1.82024 D1 -0.97404 0.00001 0.00003 0.00017 0.00020 -0.97383 D2 1.13929 0.00002 0.00018 0.00022 0.00039 1.13969 D3 -3.10909 0.00002 0.00020 0.00007 0.00027 -3.10882 D4 1.12797 -0.00001 -0.00013 0.00021 0.00007 1.12805 D5 -3.04188 0.00001 0.00001 0.00025 0.00026 -3.04162 D6 -1.00707 0.00000 0.00003 0.00010 0.00014 -1.00694 D7 -3.09736 0.00000 -0.00010 0.00029 0.00019 -3.09717 D8 -0.98403 0.00001 0.00005 0.00033 0.00038 -0.98365 D9 1.05078 0.00001 0.00006 0.00019 0.00025 1.05103 D10 0.96952 0.00000 0.00011 0.00018 0.00028 0.96980 D11 3.10700 0.00000 0.00011 0.00011 0.00021 3.10721 D12 -1.18254 -0.00001 -0.00002 0.00008 0.00006 -1.18247 D13 -1.14257 0.00002 0.00025 0.00023 0.00048 -1.14209 D14 0.99491 0.00002 0.00025 0.00016 0.00041 0.99532 D15 2.98856 0.00000 0.00012 0.00014 0.00026 2.98882 D16 3.11503 0.00001 0.00030 -0.00002 0.00028 3.11531 D17 -1.03068 0.00001 0.00030 -0.00009 0.00021 -1.03047 D18 0.96297 0.00000 0.00018 -0.00012 0.00006 0.96304 D19 0.97466 0.00001 -0.00005 -0.00027 -0.00031 0.97434 D20 -1.14031 0.00001 -0.00017 -0.00020 -0.00037 -1.14068 D21 3.09579 0.00001 -0.00021 -0.00005 -0.00026 3.09553 D22 -1.14031 0.00001 -0.00017 -0.00020 -0.00037 -1.14068 D23 3.02792 0.00000 -0.00030 -0.00013 -0.00043 3.02749 D24 0.98083 0.00000 -0.00034 0.00002 -0.00032 0.98051 D25 3.09579 0.00001 -0.00021 -0.00005 -0.00026 3.09553 D26 0.98083 0.00000 -0.00034 0.00002 -0.00032 0.98051 D27 -1.06626 0.00001 -0.00038 0.00016 -0.00021 -1.06647 D28 -0.97404 0.00001 0.00003 0.00017 0.00020 -0.97383 D29 1.12797 -0.00001 -0.00013 0.00021 0.00007 1.12805 D30 -3.09736 0.00000 -0.00010 0.00029 0.00019 -3.09717 D31 1.13929 0.00002 0.00018 0.00022 0.00039 1.13969 D32 -3.04188 0.00001 0.00001 0.00025 0.00026 -3.04162 D33 -0.98403 0.00001 0.00005 0.00033 0.00038 -0.98365 D34 -3.10909 0.00002 0.00020 0.00007 0.00027 -3.10882 D35 -1.00707 0.00000 0.00003 0.00010 0.00014 -1.00694 D36 1.05078 0.00001 0.00006 0.00019 0.00025 1.05103 D37 0.96952 0.00000 0.00011 0.00018 0.00028 0.96980 D38 -1.18254 -0.00001 -0.00002 0.00008 0.00006 -1.18247 D39 3.10700 0.00000 0.00011 0.00011 0.00021 3.10721 D40 -1.14257 0.00002 0.00025 0.00023 0.00048 -1.14209 D41 2.98856 0.00000 0.00012 0.00014 0.00026 2.98882 D42 0.99491 0.00002 0.00025 0.00016 0.00041 0.99532 D43 3.11503 0.00001 0.00030 -0.00002 0.00028 3.11531 D44 0.96297 0.00000 0.00018 -0.00012 0.00006 0.96304 D45 -1.03068 0.00001 0.00030 -0.00009 0.00021 -1.03047 D46 -0.96532 -0.00002 -0.00021 -0.00041 -0.00062 -0.96595 D47 -3.07800 -0.00001 -0.00015 -0.00024 -0.00039 -3.07839 D48 1.19783 -0.00002 -0.00007 -0.00042 -0.00049 1.19734 D49 1.19783 -0.00002 -0.00007 -0.00042 -0.00049 1.19734 D50 -0.91484 0.00000 -0.00001 -0.00025 -0.00026 -0.91510 D51 -2.92219 -0.00001 0.00006 -0.00043 -0.00036 -2.92255 D52 -3.07800 -0.00001 -0.00015 -0.00024 -0.00039 -3.07839 D53 1.09251 0.00001 -0.00008 -0.00008 -0.00016 1.09235 D54 -0.91484 0.00000 -0.00001 -0.00025 -0.00026 -0.91510 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000883 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-9.484346D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5379 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5341 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5335 -DE/DX = -0.0001 ! ! R6 R(2,15) 1.0993 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0966 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5379 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0993 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0966 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5341 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0975 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0947 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5243 -DE/DX = -0.0001 ! ! R15 R(5,9) 1.0919 -DE/DX = 0.0 ! ! R16 R(5,10) 1.9897 -DE/DX = 0.0 ! ! R17 R(6,7) 1.9897 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.2653 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.751 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.1708 -DE/DX = 0.0 ! ! A4 A(6,1,17) 108.7688 -DE/DX = 0.0 ! ! A5 A(6,1,18) 108.9721 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.7813 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8696 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.6851 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.3396 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.5263 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.7032 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.6217 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8696 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.5263 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.7032 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.6851 -DE/DX = 0.0 ! ! A17 A(4,3,14) 109.3396 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.6217 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.2653 -DE/DX = 0.0 ! ! A20 A(3,4,11) 109.751 -DE/DX = 0.0 ! ! A21 A(3,4,12) 111.1708 -DE/DX = 0.0 ! ! A22 A(5,4,11) 108.7688 -DE/DX = 0.0 ! ! A23 A(5,4,12) 108.9721 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.7813 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.3019 -DE/DX = 0.0 ! ! A26 A(4,5,9) 111.2863 -DE/DX = 0.0 ! ! A27 A(4,5,10) 108.5625 -DE/DX = 0.0 ! ! A28 A(6,5,9) 110.1685 -DE/DX = 0.0 ! ! A29 A(6,5,10) 111.0077 -DE/DX = 0.0 ! ! A30 A(9,5,10) 104.2948 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.3019 -DE/DX = 0.0 ! ! A32 A(1,6,7) 108.5625 -DE/DX = 0.0 ! ! A33 A(1,6,8) 111.2863 -DE/DX = 0.0 ! ! A34 A(5,6,7) 111.0077 -DE/DX = 0.0 ! ! A35 A(5,6,8) 110.1685 -DE/DX = 0.0 ! ! A36 A(7,6,8) 104.2948 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.8082 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 65.2767 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -178.1375 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 64.6282 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -174.287 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -57.7011 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -177.4655 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) -56.3807 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 60.2052 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.5494 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.0179 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -67.7543 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -65.4644 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 57.0042 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 171.232 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 178.478 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -59.0535 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) 55.1743 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.8438 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -65.3347 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 177.3758 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -65.3347 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) 173.4868 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) 56.1973 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 177.3758 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) 56.1973 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -61.0922 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.8082 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 64.6282 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -177.4655 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 65.2767 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) -174.287 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) -56.3807 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -178.1375 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) -57.7011 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 60.2052 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 55.5494 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -67.7543 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 178.0179 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -65.4644 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 171.232 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 57.0042 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 178.478 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) 55.1743 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -59.0535 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -55.309 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -176.3564 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 68.6309 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 68.6309 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -52.4166 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -167.4293 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -176.3564 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 62.5962 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -52.4166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008374 0.002415 0.009770 2 6 0 -0.004474 -0.016592 1.547596 3 6 0 1.429614 -0.002628 2.090459 4 6 0 2.210319 1.204793 1.544638 5 6 0 2.199981 1.226778 0.010748 6 6 0 0.776469 1.203226 -0.533815 7 35 0 0.774541 1.113889 -2.521474 8 1 0 0.270520 2.143586 -0.305710 9 1 0 2.774580 0.394802 -0.401498 10 35 0 3.172870 2.849076 -0.606025 11 1 0 1.760437 2.135134 1.914167 12 1 0 3.247961 1.195149 1.893462 13 1 0 1.939787 -0.933405 1.804536 14 1 0 1.428913 0.030747 3.186521 15 1 0 -0.550653 0.857338 1.930099 16 1 0 -0.544218 -0.903226 1.901182 17 1 0 0.446702 -0.919727 -0.373690 18 1 0 -1.029780 0.037691 -0.382602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537948 0.000000 3 C 2.529249 1.533462 0.000000 4 C 2.953664 2.529249 1.537948 0.000000 5 C 2.525054 2.960995 2.535764 1.534083 0.000000 6 C 1.534083 2.535764 2.960995 2.525054 1.524300 7 Br 2.873242 4.294435 4.790162 4.313118 2.908053 8 H 2.182183 2.859499 3.419262 2.840412 2.159515 9 H 2.840412 3.419262 2.859499 2.182183 1.091922 10 Br 4.313118 4.790162 4.294435 2.873242 1.989666 11 H 3.362129 2.806994 2.170380 1.097489 2.154372 12 H 3.946470 3.488019 2.186290 1.094747 2.154965 13 H 2.809319 2.164882 1.099261 2.170857 2.819887 14 H 3.486881 2.177824 1.096570 2.164429 3.480024 15 H 2.170857 1.099261 2.164882 2.809319 3.374372 16 H 2.164429 1.096570 2.177824 3.486881 3.954907 17 H 1.097489 2.170380 2.806994 3.362129 2.798082 18 H 1.094747 2.186290 3.488019 3.946470 3.464103 6 7 8 9 10 6 C 0.000000 7 Br 1.989666 0.000000 8 H 1.091922 2.494779 0.000000 9 H 2.159515 3.001923 3.055771 0.000000 10 Br 2.908053 3.525876 3.001923 2.494779 0.000000 11 H 2.798082 4.657236 2.673533 3.069128 2.975911 12 H 3.464103 5.061231 3.821131 2.476183 2.998090 13 H 3.374372 4.925806 4.087476 2.706954 4.651715 14 H 3.954907 5.846588 4.242833 3.849316 5.036642 15 H 2.819887 4.651715 2.706954 4.087476 4.925806 16 H 3.480024 5.036642 3.849316 4.242833 5.846588 17 H 2.154372 2.975911 3.069128 2.673533 4.657236 18 H 2.154965 2.998090 2.476183 3.821131 5.061231 11 12 13 14 15 11 H 0.000000 12 H 1.759752 0.000000 13 H 3.075731 2.499994 0.000000 14 H 2.481378 2.517294 1.760814 0.000000 15 H 2.640863 3.813781 3.069987 2.486068 0.000000 16 H 3.813560 4.334035 2.486068 2.533308 1.760814 17 H 4.036381 4.178484 2.640863 3.813560 3.075731 18 H 4.178484 4.981891 3.813781 4.334035 2.499994 16 17 18 16 H 0.000000 17 H 2.481378 0.000000 18 H 2.517294 1.759752 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 -1.440744 0.324485 1.685655 2 6 0 -0.589072 0.490786 2.955412 3 6 0 0.589072 -0.490786 2.955412 4 6 0 1.440744 -0.324485 1.685655 5 6 0 0.589072 -0.483598 0.419658 6 6 0 -0.589072 0.483598 0.419658 7 35 0 -1.752626 0.190401 -1.167462 8 1 0 -0.233600 1.509922 0.307444 9 1 0 0.233600 -1.509922 0.307444 10 35 0 1.752626 -0.190401 -1.167462 11 1 0 1.903508 0.670632 1.677165 12 1 0 2.257398 -1.053074 1.659116 13 1 0 0.209253 -1.520664 3.014267 14 1 0 1.220612 -0.338405 3.838816 15 1 0 -0.209253 1.520664 3.014267 16 1 0 -1.220612 0.338405 3.838816 17 1 0 -1.903508 -0.670632 1.677165 18 1 0 -2.257398 1.053074 1.659116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8875035 0.8362376 0.4457992 ********************************************************************** 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) (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 -- -482.89441-482.89437 -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 -0.78959 -0.73273 -0.70896 -0.62811 Alpha occ. eigenvalues -- -0.61125 -0.57988 -0.49043 -0.46816 -0.46374 Alpha occ. eigenvalues -- -0.44544 -0.41495 -0.39786 -0.39439 -0.37231 Alpha occ. eigenvalues -- -0.37072 -0.34271 -0.32865 -0.32430 -0.28091 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 0.14386 0.15367 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 0.32235 Alpha virt. eigenvalues -- 0.41150 0.42047 0.42868 0.44126 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 -- 0.57215 0.58884 0.59746 0.62082 0.64281 Alpha virt. eigenvalues -- 0.66408 0.67925 0.72071 0.72710 0.76959 Alpha virt. eigenvalues -- 0.78473 0.78691 0.83302 0.83454 0.83703 Alpha virt. eigenvalues -- 0.86566 0.86886 0.88641 0.89541 0.90675 Alpha virt. eigenvalues -- 0.91129 0.93260 0.93887 0.95146 0.97353 Alpha virt. eigenvalues -- 1.02443 1.06937 1.15102 1.18324 1.20239 Alpha virt. eigenvalues -- 1.34774 1.36554 1.38700 1.45373 1.56524 Alpha virt. eigenvalues -- 1.58215 1.59404 1.60868 1.68033 1.71148 Alpha virt. eigenvalues -- 1.72365 1.72557 1.86137 1.86497 1.87811 Alpha virt. eigenvalues -- 1.89464 1.96051 1.97068 1.97508 2.00226 Alpha virt. eigenvalues -- 2.05495 2.07219 2.10137 2.22141 2.24557 Alpha virt. eigenvalues -- 2.32549 2.34907 2.35044 2.36208 2.37157 Alpha virt. eigenvalues -- 2.38970 2.57697 2.59987 2.64198 2.69548 Alpha virt. eigenvalues -- 2.71253 2.75408 4.09655 4.21774 4.22351 Alpha virt. eigenvalues -- 4.52705 4.53175 4.53570 8.64601 8.66046 Alpha virt. eigenvalues -- 73.23606 73.60305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092072 0.346382 -0.044566 -0.012496 -0.035212 0.337970 2 C 0.346382 5.036886 0.375682 -0.044566 -0.011784 -0.037542 3 C -0.044566 0.375682 5.036886 0.346382 -0.037542 -0.011784 4 C -0.012496 -0.044566 0.346382 5.092072 0.337970 -0.035212 5 C -0.035212 -0.011784 -0.037542 0.337970 5.087547 0.330499 6 C 0.337970 -0.037542 -0.011784 -0.035212 0.330499 5.087547 7 Br -0.050525 0.005029 -0.000086 0.004697 -0.052299 0.262680 8 H -0.041019 -0.001935 -0.000290 -0.003951 -0.045854 0.364146 9 H -0.003951 -0.000290 -0.001935 -0.041019 0.364146 -0.045854 10 Br 0.004697 -0.000086 0.005029 -0.050525 0.262680 -0.052299 11 H -0.000698 -0.004284 -0.038241 0.371365 -0.039749 -0.006612 12 H 0.000021 0.004462 -0.029463 0.372417 -0.031749 0.004690 13 H -0.004299 -0.040800 0.372541 -0.039344 -0.004459 -0.001016 14 H 0.004545 -0.030653 0.369558 -0.029411 0.004254 0.000208 15 H -0.039344 0.372541 -0.040800 -0.004299 -0.001016 -0.004459 16 H -0.029411 0.369558 -0.030653 0.004545 0.000208 0.004254 17 H 0.371365 -0.038241 -0.004284 -0.000698 -0.006612 -0.039749 18 H 0.372417 -0.029463 0.004462 0.000021 0.004690 -0.031749 7 8 9 10 11 12 1 C -0.050525 -0.041019 -0.003951 0.004697 -0.000698 0.000021 2 C 0.005029 -0.001935 -0.000290 -0.000086 -0.004284 0.004462 3 C -0.000086 -0.000290 -0.001935 0.005029 -0.038241 -0.029463 4 C 0.004697 -0.003951 -0.041019 -0.050525 0.371365 0.372417 5 C -0.052299 -0.045854 0.364146 0.262680 -0.039749 -0.031749 6 C 0.262680 0.364146 -0.045854 -0.052299 -0.006612 0.004690 7 Br 35.009840 -0.041145 0.000672 -0.003170 -0.000061 -0.000122 8 H -0.041145 0.564296 0.006207 0.000672 0.004662 -0.000140 9 H 0.000672 0.006207 0.564296 -0.041145 0.005693 -0.005198 10 Br -0.003170 0.000672 -0.041145 35.009840 0.000312 -0.000080 11 H -0.000061 0.004662 0.005693 0.000312 0.578151 -0.032827 12 H -0.000122 -0.000140 -0.005198 -0.000080 -0.032827 0.559198 13 H -0.000048 0.000126 0.004016 -0.000052 0.005525 -0.003778 14 H 0.000008 -0.000012 -0.000081 -0.000142 -0.004303 -0.002343 15 H -0.000052 0.004016 0.000126 -0.000048 0.004834 -0.000042 16 H -0.000142 -0.000081 -0.000012 0.000008 -0.000030 -0.000151 17 H 0.000312 0.005693 0.004662 -0.000061 0.000161 -0.000039 18 H -0.000080 -0.005198 -0.000140 -0.000122 -0.000039 0.000013 13 14 15 16 17 18 1 C -0.004299 0.004545 -0.039344 -0.029411 0.371365 0.372417 2 C -0.040800 -0.030653 0.372541 0.369558 -0.038241 -0.029463 3 C 0.372541 0.369558 -0.040800 -0.030653 -0.004284 0.004462 4 C -0.039344 -0.029411 -0.004299 0.004545 -0.000698 0.000021 5 C -0.004459 0.004254 -0.001016 0.000208 -0.006612 0.004690 6 C -0.001016 0.000208 -0.004459 0.004254 -0.039749 -0.031749 7 Br -0.000048 0.000008 -0.000052 -0.000142 0.000312 -0.000080 8 H 0.000126 -0.000012 0.004016 -0.000081 0.005693 -0.005198 9 H 0.004016 -0.000081 0.000126 -0.000012 0.004662 -0.000140 10 Br -0.000052 -0.000142 -0.000048 0.000008 -0.000061 -0.000122 11 H 0.005525 -0.004303 0.004834 -0.000030 0.000161 -0.000039 12 H -0.003778 -0.002343 -0.000042 -0.000151 -0.000039 0.000013 13 H 0.599333 -0.034627 0.005805 -0.004103 0.004834 -0.000042 14 H -0.034627 0.580681 -0.004103 -0.002002 -0.000030 -0.000151 15 H 0.005805 -0.004103 0.599333 -0.034627 0.005525 -0.003778 16 H -0.004103 -0.002002 -0.034627 0.580681 -0.004303 -0.002343 17 H 0.004834 -0.000030 0.005525 -0.004303 0.578151 -0.032827 18 H -0.000042 -0.000151 -0.003778 -0.002343 -0.032827 0.559198 Mulliken charges: 1 1 C -0.267948 2 C -0.270895 3 C -0.270895 4 C -0.267948 5 C -0.125719 6 C -0.125719 7 Br -0.135508 8 H 0.189805 9 H 0.189805 10 Br -0.135508 11 H 0.156140 12 H 0.165133 13 H 0.140388 14 H 0.148604 15 H 0.140388 16 H 0.148604 17 H 0.156140 18 H 0.165133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053325 2 C 0.018097 3 C 0.018097 4 C 0.053325 5 C 0.064086 6 C 0.064086 7 Br -0.135508 10 Br -0.135508 Electronic spatial extent (au): = 2258.1437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.6615 Tot= 3.6615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.1984 YY= -72.6625 ZZ= -71.3187 XY= 0.1754 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4718 YY= 1.0640 ZZ= 2.4078 XY= 0.1754 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= -20.2244 XZZ= 0.0000 YZZ= 0.0000 YYZ= -20.8478 XYZ= -2.1482 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.3487 YYYY= -172.0420 ZZZZ= -1308.2521 XXXY= 78.3534 XXXZ= 0.0000 YYYX= 78.0053 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -199.2099 XXZZ= -368.4538 YYZZ= -256.3311 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 28.2028 N-N= 9.304850472366D+02 E-N=-1.467117653376D+04 KE= 5.344294862306D+03 Symmetry A KE= 2.674297019023D+03 Symmetry B KE= 2.669997843283D+03 B after Tr= -0.016910 0.028368 0.002199 Rot= 0.999983 -0.001776 -0.002804 0.004765 Ang= -0.67 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 Br,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 Br,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,1,A13,6,D12,0 H,2,B15,1,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.53794801 B2=1.53346156 B3=1.53794801 B4=1.53408287 B5=1.53408287 B6=1.98966605 B7=1.09192187 B8=1.09192187 B9=1.98966605 B10=1.09748889 B11=1.09474656 B12=1.099261 B13=1.09657023 B14=1.099261 B15=1.09657023 B16=1.09748889 B17=1.09474656 A1=110.86959276 A2=110.86959276 A3=111.26533365 A4=111.26533365 A5=108.56250594 A6=111.28630737 A7=110.1684758 A8=111.00766811 A9=109.75102793 A10=111.17079834 A11=109.52627477 A12=110.70318284 A13=109.68511041 A14=109.33961492 A15=109.75102793 A16=111.17079834 D1=55.84383188 D2=-55.80818633 D3=-55.80818633 D4=178.01793235 D5=-67.75427423 D6=68.63085134 D7=-176.35640907 D8=64.62816339 D9=-177.46553699 D10=-65.334684 D11=177.37579927 D12=65.27665853 D13=-178.13749087 D14=64.62816339 D15=-177.46553699 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 (S,S)-1,2 -dibromocyclohexane\\0,1\C,0.0016628156,-0.0108782953,0.0056871997\C,0 .0055625909,-0.0298859435,1.5435128058\C,1.4396508226,-0.0159212416,2. 0863758449\C,2.2203561278,1.1914989348,1.5405555103\C,2.2100181566,1.2 13483985,0.0066650226\C,0.7865059282,1.1899326041,-0.5378978601\Br,0.7 845773218,1.10059501,-2.5255563024\H,0.2805565878,2.1302923781,-0.3097 923269\H,2.7846169481,0.3815086055,-0.4055807423\Br,3.1829065555,2.835 7819664,-0.61010757\H,1.7704737602,2.1218408593,1.9100844302\H,3.25799 7335,1.1818559096,1.8893789132\H,1.9498239912,-0.9466984282,1.80045292 59\H,1.4389498794,0.0174539026,3.1824378323\H,-0.5406167011,0.84404443 93,1.9260158982\H,-0.5341809546,-0.9165198932,1.8970993103\H,0.4567387 19,-0.9330206169,-0.377772478\H,-1.0197429026,0.0243974715,-0.38668508 31\\Version=EM64L-G09RevD.01\State=1-A\HF=-5378.0951188\RMSD=4.473e-09 \RMSF=5.047e-05\Dipole=-0.4406496,-0.6957017,1.1819661\Quadrupole=-0.4 628211,0.0368145,0.4260066,-1.0107193,-1.434841,-1.4088196\PG=C02 [X(C 6H10Br2)]\\@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 7 minutes 2.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 11:18:32 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-13362/379103/Gau-2966.chk" ------------------------------------- C6H10Br2 (S,S)-1,2-dibromocyclohexane ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0083738937,0.0024152905,0.009769976 C,0,-0.0044741183,-0.0165923577,1.5475955821 C,0,1.4296141133,-0.0026276558,2.0904586212 C,0,2.2103194186,1.2047925206,1.5446382866 C,0,2.1999814473,1.2267775707,0.0107477988 C,0,0.7764692189,1.2032261899,-0.5338150838 Br,0,0.7745406125,1.1138885958,-2.5214735261 H,0,0.2705198785,2.1435859639,-0.3057095507 H,0,2.7745802388,0.3948021913,-0.401497966 Br,0,3.1728698462,2.8490755522,-0.6060247937 H,0,1.7604370509,2.135134445,1.9141672065 H,0,3.2479606257,1.1951494954,1.8934616895 H,0,1.9397872819,-0.9334048424,1.8045357022 H,0,1.4289131701,0.0307474884,3.1865206086 H,0,-0.5506534104,0.8573380251,1.9300986745 H,0,-0.5442176639,-0.9032263074,1.9011820866 H,0,0.4467020097,-0.9197270311,-0.3736897017 H,0,-1.0297796119,0.0376910573,-0.3826023068 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5379 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5341 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0975 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5335 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) 1.5379 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0993 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0966 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5341 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0975 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.0947 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5243 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) 1.9897 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0919 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.2653 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 109.751 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.1708 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 108.7688 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 108.9721 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.7813 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8696 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 109.6851 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 109.3396 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 109.5263 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 110.7032 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.6217 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.8696 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 109.5263 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 110.7032 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 109.6851 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 109.3396 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 106.6217 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.2653 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 109.751 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 111.1708 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 108.7688 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 108.9721 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 106.7813 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.3019 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 111.2863 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 108.5625 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 110.1685 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 111.0077 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 104.2948 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.3019 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 108.5625 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 111.2863 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 111.0077 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 110.1685 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 104.2948 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.8082 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 65.2767 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -178.1375 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 64.6282 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,15) -174.287 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,16) -57.7011 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -177.4655 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,15) -56.3807 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,16) 60.2052 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.5494 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 178.0179 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -67.7543 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) -65.4644 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,7) 57.0042 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,8) 171.232 calculate D2E/DX2 analytically ! ! D16 D(18,1,6,5) 178.478 calculate D2E/DX2 analytically ! ! D17 D(18,1,6,7) -59.0535 calculate D2E/DX2 analytically ! ! D18 D(18,1,6,8) 55.1743 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.8438 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -65.3347 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 177.3758 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) -65.3347 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,13) 173.4868 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) 56.1973 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) 177.3758 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,13) 56.1973 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,14) -61.0922 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -55.8082 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 64.6282 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -177.4655 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,5) 65.2767 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,11) -174.287 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,12) -56.3807 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,5) -178.1375 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,11) -57.7011 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,12) 60.2052 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 55.5494 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -67.7543 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) 178.0179 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,6) -65.4644 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,9) 171.232 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,10) 57.0042 calculate D2E/DX2 analytically ! ! D43 D(12,4,5,6) 178.478 calculate D2E/DX2 analytically ! ! D44 D(12,4,5,9) 55.1743 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,10) -59.0535 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -55.309 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -176.3564 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 68.6309 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 68.6309 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -52.4166 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -167.4293 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) -176.3564 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 62.5962 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -52.4166 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 -0.008374 0.002415 0.009770 2 6 0 -0.004474 -0.016592 1.547596 3 6 0 1.429614 -0.002628 2.090459 4 6 0 2.210319 1.204793 1.544638 5 6 0 2.199981 1.226778 0.010748 6 6 0 0.776469 1.203226 -0.533815 7 35 0 0.774541 1.113889 -2.521474 8 1 0 0.270520 2.143586 -0.305710 9 1 0 2.774580 0.394802 -0.401498 10 35 0 3.172870 2.849076 -0.606025 11 1 0 1.760437 2.135134 1.914167 12 1 0 3.247961 1.195149 1.893462 13 1 0 1.939787 -0.933405 1.804536 14 1 0 1.428913 0.030747 3.186521 15 1 0 -0.550653 0.857338 1.930099 16 1 0 -0.544218 -0.903226 1.901182 17 1 0 0.446702 -0.919727 -0.373690 18 1 0 -1.029780 0.037691 -0.382602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537948 0.000000 3 C 2.529249 1.533462 0.000000 4 C 2.953664 2.529249 1.537948 0.000000 5 C 2.525054 2.960995 2.535764 1.534083 0.000000 6 C 1.534083 2.535764 2.960995 2.525054 1.524300 7 Br 2.873242 4.294435 4.790162 4.313118 2.908053 8 H 2.182183 2.859499 3.419262 2.840412 2.159515 9 H 2.840412 3.419262 2.859499 2.182183 1.091922 10 Br 4.313118 4.790162 4.294435 2.873242 1.989666 11 H 3.362129 2.806994 2.170380 1.097489 2.154372 12 H 3.946470 3.488019 2.186290 1.094747 2.154965 13 H 2.809319 2.164882 1.099261 2.170857 2.819887 14 H 3.486881 2.177824 1.096570 2.164429 3.480024 15 H 2.170857 1.099261 2.164882 2.809319 3.374372 16 H 2.164429 1.096570 2.177824 3.486881 3.954907 17 H 1.097489 2.170380 2.806994 3.362129 2.798082 18 H 1.094747 2.186290 3.488019 3.946470 3.464103 6 7 8 9 10 6 C 0.000000 7 Br 1.989666 0.000000 8 H 1.091922 2.494779 0.000000 9 H 2.159515 3.001923 3.055771 0.000000 10 Br 2.908053 3.525876 3.001923 2.494779 0.000000 11 H 2.798082 4.657236 2.673533 3.069128 2.975911 12 H 3.464103 5.061231 3.821131 2.476183 2.998090 13 H 3.374372 4.925806 4.087476 2.706954 4.651715 14 H 3.954907 5.846588 4.242833 3.849316 5.036642 15 H 2.819887 4.651715 2.706954 4.087476 4.925806 16 H 3.480024 5.036642 3.849316 4.242833 5.846588 17 H 2.154372 2.975911 3.069128 2.673533 4.657236 18 H 2.154965 2.998090 2.476183 3.821131 5.061231 11 12 13 14 15 11 H 0.000000 12 H 1.759752 0.000000 13 H 3.075731 2.499994 0.000000 14 H 2.481378 2.517294 1.760814 0.000000 15 H 2.640863 3.813781 3.069987 2.486068 0.000000 16 H 3.813560 4.334035 2.486068 2.533308 1.760814 17 H 4.036381 4.178484 2.640863 3.813560 3.075731 18 H 4.178484 4.981891 3.813781 4.334035 2.499994 16 17 18 16 H 0.000000 17 H 2.481378 0.000000 18 H 2.517294 1.759752 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 -1.440744 0.324485 1.685655 2 6 0 -0.589072 0.490786 2.955412 3 6 0 0.589072 -0.490786 2.955412 4 6 0 1.440744 -0.324485 1.685655 5 6 0 0.589072 -0.483598 0.419658 6 6 0 -0.589072 0.483598 0.419658 7 35 0 -1.752626 0.190401 -1.167462 8 1 0 -0.233600 1.509922 0.307444 9 1 0 0.233600 -1.509922 0.307444 10 35 0 1.752626 -0.190401 -1.167462 11 1 0 1.903508 0.670632 1.677165 12 1 0 2.257398 -1.053074 1.659116 13 1 0 0.209253 -1.520664 3.014267 14 1 0 1.220612 -0.338405 3.838816 15 1 0 -0.209253 1.520664 3.014267 16 1 0 -1.220612 0.338405 3.838816 17 1 0 -1.903508 -0.670632 1.677165 18 1 0 -2.257398 1.053074 1.659116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8875035 0.8362376 0.4457992 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 930.4850472366 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-13362/379103/Gau-2966.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) (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) (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) = -5378.09511882 A.U. after 1 cycles NFock= 1 Conv=0.15D-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 0.13962182D+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 7.47D-01. 30 vectors produced by pass 2 Test12= 2.17D-14 3.33D-09 XBig12= 5.81D-01 1.15D-01. 30 vectors produced by pass 3 Test12= 2.17D-14 3.33D-09 XBig12= 7.24D-03 1.03D-02. 30 vectors produced by pass 4 Test12= 2.17D-14 3.33D-09 XBig12= 2.89D-05 6.38D-04. 30 vectors produced by pass 5 Test12= 2.17D-14 3.33D-09 XBig12= 4.37D-08 2.28D-05. 10 vectors produced by pass 6 Test12= 2.17D-14 3.33D-09 XBig12= 4.92D-11 6.70D-07. 3 vectors produced by pass 7 Test12= 2.17D-14 3.33D-09 XBig12= 8.13D-14 3.40D-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) (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) (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 -- -482.89441-482.89437 -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 -0.78959 -0.73273 -0.70896 -0.62811 Alpha occ. eigenvalues -- -0.61125 -0.57988 -0.49043 -0.46816 -0.46374 Alpha occ. eigenvalues -- -0.44544 -0.41495 -0.39786 -0.39439 -0.37231 Alpha occ. eigenvalues -- -0.37072 -0.34271 -0.32865 -0.32430 -0.28091 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 0.14386 0.15367 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 0.32235 Alpha virt. eigenvalues -- 0.41150 0.42047 0.42868 0.44126 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 -- 0.57215 0.58884 0.59746 0.62082 0.64281 Alpha virt. eigenvalues -- 0.66408 0.67925 0.72071 0.72710 0.76959 Alpha virt. eigenvalues -- 0.78473 0.78691 0.83302 0.83454 0.83703 Alpha virt. eigenvalues -- 0.86566 0.86886 0.88641 0.89541 0.90675 Alpha virt. eigenvalues -- 0.91129 0.93260 0.93887 0.95146 0.97353 Alpha virt. eigenvalues -- 1.02443 1.06937 1.15102 1.18324 1.20239 Alpha virt. eigenvalues -- 1.34774 1.36554 1.38700 1.45373 1.56524 Alpha virt. eigenvalues -- 1.58215 1.59404 1.60868 1.68033 1.71148 Alpha virt. eigenvalues -- 1.72365 1.72557 1.86137 1.86497 1.87811 Alpha virt. eigenvalues -- 1.89464 1.96051 1.97068 1.97508 2.00226 Alpha virt. eigenvalues -- 2.05495 2.07219 2.10137 2.22141 2.24557 Alpha virt. eigenvalues -- 2.32549 2.34907 2.35044 2.36208 2.37157 Alpha virt. eigenvalues -- 2.38970 2.57697 2.59987 2.64198 2.69548 Alpha virt. eigenvalues -- 2.71253 2.75408 4.09655 4.21774 4.22351 Alpha virt. eigenvalues -- 4.52705 4.53175 4.53570 8.64601 8.66046 Alpha virt. eigenvalues -- 73.23606 73.60305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092072 0.346382 -0.044566 -0.012496 -0.035212 0.337970 2 C 0.346382 5.036886 0.375682 -0.044566 -0.011784 -0.037542 3 C -0.044566 0.375682 5.036886 0.346382 -0.037542 -0.011784 4 C -0.012496 -0.044566 0.346382 5.092072 0.337970 -0.035212 5 C -0.035212 -0.011784 -0.037542 0.337970 5.087547 0.330499 6 C 0.337970 -0.037542 -0.011784 -0.035212 0.330499 5.087547 7 Br -0.050525 0.005029 -0.000086 0.004697 -0.052299 0.262680 8 H -0.041019 -0.001935 -0.000290 -0.003951 -0.045854 0.364146 9 H -0.003951 -0.000290 -0.001935 -0.041019 0.364146 -0.045854 10 Br 0.004697 -0.000086 0.005029 -0.050525 0.262680 -0.052299 11 H -0.000698 -0.004284 -0.038241 0.371365 -0.039749 -0.006612 12 H 0.000021 0.004462 -0.029463 0.372417 -0.031749 0.004690 13 H -0.004299 -0.040800 0.372541 -0.039344 -0.004459 -0.001016 14 H 0.004545 -0.030653 0.369558 -0.029411 0.004254 0.000208 15 H -0.039344 0.372541 -0.040800 -0.004299 -0.001016 -0.004459 16 H -0.029411 0.369558 -0.030653 0.004545 0.000208 0.004254 17 H 0.371365 -0.038241 -0.004284 -0.000698 -0.006612 -0.039749 18 H 0.372417 -0.029463 0.004462 0.000021 0.004690 -0.031749 7 8 9 10 11 12 1 C -0.050525 -0.041019 -0.003951 0.004697 -0.000698 0.000021 2 C 0.005029 -0.001935 -0.000290 -0.000086 -0.004284 0.004462 3 C -0.000086 -0.000290 -0.001935 0.005029 -0.038241 -0.029463 4 C 0.004697 -0.003951 -0.041019 -0.050525 0.371365 0.372417 5 C -0.052299 -0.045854 0.364146 0.262680 -0.039749 -0.031749 6 C 0.262680 0.364146 -0.045854 -0.052299 -0.006612 0.004690 7 Br 35.009840 -0.041145 0.000672 -0.003170 -0.000061 -0.000122 8 H -0.041145 0.564296 0.006207 0.000672 0.004662 -0.000140 9 H 0.000672 0.006207 0.564296 -0.041145 0.005693 -0.005198 10 Br -0.003170 0.000672 -0.041145 35.009840 0.000312 -0.000080 11 H -0.000061 0.004662 0.005693 0.000312 0.578151 -0.032827 12 H -0.000122 -0.000140 -0.005198 -0.000080 -0.032827 0.559198 13 H -0.000048 0.000126 0.004016 -0.000052 0.005525 -0.003778 14 H 0.000008 -0.000012 -0.000081 -0.000142 -0.004303 -0.002343 15 H -0.000052 0.004016 0.000126 -0.000048 0.004834 -0.000042 16 H -0.000142 -0.000081 -0.000012 0.000008 -0.000030 -0.000151 17 H 0.000312 0.005693 0.004662 -0.000061 0.000161 -0.000039 18 H -0.000080 -0.005198 -0.000140 -0.000122 -0.000039 0.000013 13 14 15 16 17 18 1 C -0.004299 0.004545 -0.039344 -0.029411 0.371365 0.372417 2 C -0.040800 -0.030653 0.372541 0.369558 -0.038241 -0.029463 3 C 0.372541 0.369558 -0.040800 -0.030653 -0.004284 0.004462 4 C -0.039344 -0.029411 -0.004299 0.004545 -0.000698 0.000021 5 C -0.004459 0.004254 -0.001016 0.000208 -0.006612 0.004690 6 C -0.001016 0.000208 -0.004459 0.004254 -0.039749 -0.031749 7 Br -0.000048 0.000008 -0.000052 -0.000142 0.000312 -0.000080 8 H 0.000126 -0.000012 0.004016 -0.000081 0.005693 -0.005198 9 H 0.004016 -0.000081 0.000126 -0.000012 0.004662 -0.000140 10 Br -0.000052 -0.000142 -0.000048 0.000008 -0.000061 -0.000122 11 H 0.005525 -0.004303 0.004834 -0.000030 0.000161 -0.000039 12 H -0.003778 -0.002343 -0.000042 -0.000151 -0.000039 0.000013 13 H 0.599333 -0.034627 0.005805 -0.004103 0.004834 -0.000042 14 H -0.034627 0.580681 -0.004103 -0.002002 -0.000030 -0.000151 15 H 0.005805 -0.004103 0.599333 -0.034627 0.005525 -0.003778 16 H -0.004103 -0.002002 -0.034627 0.580681 -0.004303 -0.002343 17 H 0.004834 -0.000030 0.005525 -0.004303 0.578151 -0.032827 18 H -0.000042 -0.000151 -0.003778 -0.002343 -0.032827 0.559198 Mulliken charges: 1 1 C -0.267948 2 C -0.270895 3 C -0.270895 4 C -0.267948 5 C -0.125719 6 C -0.125719 7 Br -0.135508 8 H 0.189805 9 H 0.189805 10 Br -0.135508 11 H 0.156140 12 H 0.165133 13 H 0.140388 14 H 0.148604 15 H 0.140388 16 H 0.148604 17 H 0.156140 18 H 0.165133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053325 2 C 0.018097 3 C 0.018097 4 C 0.053325 5 C 0.064086 6 C 0.064086 7 Br -0.135508 10 Br -0.135508 APT charges: 1 1 C 0.038228 2 C 0.120761 3 C 0.120761 4 C 0.038228 5 C 0.318332 6 C 0.318332 7 Br -0.302191 8 H -0.037776 9 H -0.037776 10 Br -0.302191 11 H -0.014593 12 H -0.028987 13 H -0.039490 14 H -0.054285 15 H -0.039490 16 H -0.054285 17 H -0.014593 18 H -0.028987 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005352 2 C 0.026986 3 C 0.026986 4 C -0.005352 5 C 0.280556 6 C 0.280556 7 Br -0.302191 10 Br -0.302191 Electronic spatial extent (au): = 2258.1437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.6615 Tot= 3.6615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.1984 YY= -72.6625 ZZ= -71.3187 XY= 0.1754 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4718 YY= 1.0640 ZZ= 2.4078 XY= 0.1754 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= -20.2244 XZZ= 0.0000 YZZ= 0.0000 YYZ= -20.8478 XYZ= -2.1482 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.3488 YYYY= -172.0420 ZZZZ= -1308.2522 XXXY= 78.3534 XXXZ= 0.0000 YYYX= 78.0053 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -199.2099 XXZZ= -368.4539 YYZZ= -256.3311 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 28.2028 N-N= 9.304850472366D+02 E-N=-1.467117652712D+04 KE= 5.344294860532D+03 Symmetry A KE= 2.674297018158D+03 Symmetry B KE= 2.669997842374D+03 Exact polarizability: 97.957 -3.146 72.130 0.000 0.000 113.129 Approx polarizability: 141.412 2.335 118.266 0.000 0.000 161.581 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 --- -0.0124 -0.0115 0.0063 7.4095 13.8010 19.6832 Low frequencies --- 88.7964 120.2556 162.2482 Diagonal vibrational polarizability: 4.7046645 1.1992262 5.8047967 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 -- 88.7501 120.2500 162.2463 Red. masses -- 3.6736 14.6414 3.0173 Frc consts -- 0.0170 0.1247 0.0468 IR Inten -- 0.0862 0.0091 0.5617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.21 0.02 0.01 0.19 0.07 0.02 -0.15 0.03 2 6 -0.09 -0.11 0.04 0.07 0.09 0.05 0.09 0.12 -0.06 3 6 0.09 0.11 0.04 -0.07 -0.09 0.05 0.09 0.12 0.06 4 6 0.05 0.21 0.02 -0.01 -0.19 0.07 0.02 -0.15 -0.03 5 6 0.03 0.04 0.05 -0.04 -0.04 0.08 -0.03 -0.13 -0.01 6 6 -0.03 -0.04 0.05 0.04 0.04 0.08 -0.03 -0.13 0.01 7 35 0.06 0.05 -0.02 0.26 -0.08 -0.03 -0.02 0.03 -0.05 8 1 -0.09 -0.01 0.16 0.12 0.01 0.03 -0.01 -0.14 0.06 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 -0.26 0.08 -0.03 -0.02 0.03 0.05 11 1 -0.11 0.28 -0.03 0.14 -0.26 0.11 0.15 -0.22 -0.16 12 1 0.16 0.33 0.03 -0.12 -0.32 0.07 -0.08 -0.26 0.00 13 1 0.29 0.04 0.08 -0.24 -0.03 0.01 0.09 0.14 0.31 14 1 0.08 0.26 0.03 -0.08 -0.22 0.07 0.17 0.30 -0.02 15 1 -0.29 -0.04 0.08 0.24 0.03 0.01 0.09 0.14 -0.31 16 1 -0.08 -0.26 0.03 0.08 0.22 0.07 0.17 0.30 0.02 17 1 0.11 -0.28 -0.03 -0.14 0.26 0.11 0.15 -0.22 0.16 18 1 -0.16 -0.33 0.03 0.12 0.32 0.07 -0.08 -0.26 0.00 4 5 6 B B A Frequencies -- 218.8097 302.8837 303.6353 Red. masses -- 5.4985 3.1442 6.5697 Frc consts -- 0.1551 0.1699 0.3569 IR Inten -- 1.0875 2.9634 7.4067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.11 -0.07 -0.07 -0.07 0.10 0.02 0.05 0.23 2 6 -0.20 0.12 -0.06 0.03 0.01 0.04 0.02 0.02 0.28 3 6 -0.20 0.12 0.06 0.03 0.01 -0.04 -0.02 -0.02 0.28 4 6 -0.08 -0.11 0.07 -0.07 -0.07 -0.10 -0.02 -0.05 0.23 5 6 0.03 -0.07 -0.02 -0.15 0.19 -0.06 0.03 0.02 0.12 6 6 0.03 -0.07 0.02 -0.15 0.19 0.06 -0.03 -0.02 0.12 7 35 0.05 0.01 0.12 0.03 -0.02 0.01 -0.05 0.00 -0.11 8 1 0.05 -0.07 0.11 -0.28 0.25 0.14 -0.09 -0.01 0.05 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 0.06 -0.18 0.04 0.16 -0.17 -0.07 0.04 -0.08 0.28 12 1 -0.19 -0.23 0.23 -0.23 -0.25 -0.22 -0.06 -0.10 0.24 13 1 -0.23 0.14 0.19 0.01 0.02 0.05 -0.04 -0.01 0.32 14 1 -0.21 0.21 0.05 0.11 0.04 -0.10 0.03 -0.01 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 0.21 -0.05 0.11 0.04 0.10 -0.03 0.01 0.24 17 1 0.06 -0.18 -0.04 0.16 -0.17 0.07 -0.04 0.08 0.28 18 1 -0.19 -0.23 -0.23 -0.23 -0.25 0.22 0.06 0.10 0.24 7 8 9 A B A Frequencies -- 323.0653 338.0690 443.8040 Red. masses -- 1.7181 3.1173 2.8907 Frc consts -- 0.1057 0.2099 0.3355 IR Inten -- 0.1107 0.6968 1.1767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.05 0.11 -0.08 -0.13 0.22 -0.05 -0.02 2 6 0.09 0.10 -0.05 -0.01 -0.02 -0.08 0.04 0.03 0.10 3 6 -0.09 -0.10 -0.05 -0.01 -0.02 0.08 -0.04 -0.03 0.10 4 6 0.01 0.09 0.05 0.11 -0.08 0.13 -0.22 0.05 -0.02 5 6 0.04 0.04 0.03 0.11 0.17 0.06 -0.09 -0.06 -0.10 6 6 -0.04 -0.04 0.03 0.11 0.17 -0.06 0.09 0.06 -0.10 7 35 0.00 0.01 0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 8 1 -0.10 -0.01 0.07 0.00 0.20 -0.07 0.16 0.03 -0.14 9 1 0.10 0.01 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 -0.13 0.15 0.15 0.36 -0.20 0.26 -0.47 0.17 -0.05 12 1 0.10 0.19 0.03 -0.08 -0.29 0.10 -0.02 0.28 -0.03 13 1 -0.27 -0.04 -0.31 -0.03 -0.01 0.09 -0.07 -0.01 0.16 14 1 -0.15 -0.39 0.05 -0.09 0.01 0.13 0.11 -0.03 -0.01 15 1 0.27 0.04 -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 0.13 -0.15 0.15 0.36 -0.20 -0.26 0.47 -0.17 -0.05 18 1 -0.10 -0.19 0.03 -0.08 -0.29 -0.10 0.02 -0.28 -0.03 10 11 12 B A B Frequencies -- 496.7409 684.9809 699.3937 Red. masses -- 2.0920 3.4120 2.6950 Frc consts -- 0.3041 0.9432 0.7767 IR Inten -- 3.5329 27.2412 22.6883 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.07 0.05 -0.02 0.01 0.05 0.02 -0.06 2 6 -0.07 0.08 0.14 0.02 0.00 0.06 0.05 0.02 -0.01 3 6 -0.07 0.08 -0.14 -0.02 0.00 0.06 0.05 0.02 0.01 4 6 0.06 -0.01 -0.07 -0.05 0.02 0.01 0.05 0.02 0.06 5 6 0.07 -0.02 -0.05 0.14 0.19 -0.20 -0.17 -0.05 0.18 6 6 0.07 -0.02 0.05 -0.14 -0.19 -0.20 -0.17 -0.05 -0.18 7 35 -0.01 0.00 -0.02 0.02 0.01 0.02 0.01 0.01 0.01 8 1 0.06 -0.02 0.02 -0.35 -0.12 -0.19 -0.09 -0.09 -0.26 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 0.25 -0.10 -0.12 0.24 -0.11 0.20 0.22 -0.06 -0.05 12 1 -0.08 -0.18 0.06 -0.24 -0.19 -0.02 -0.10 -0.14 -0.05 13 1 -0.25 0.13 -0.39 -0.02 0.01 0.10 -0.13 0.07 -0.31 14 1 -0.07 -0.28 -0.07 0.07 0.01 0.00 -0.08 -0.32 0.16 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 0.07 -0.07 -0.01 0.00 -0.08 -0.32 -0.16 17 1 0.25 -0.10 0.12 -0.24 0.11 0.20 0.22 -0.06 0.05 18 1 -0.08 -0.18 -0.06 0.24 0.19 -0.02 -0.10 -0.14 0.05 13 14 15 A A B Frequencies -- 819.4576 852.4464 885.7290 Red. masses -- 1.9214 2.0311 1.4940 Frc consts -- 0.7602 0.8696 0.6906 IR Inten -- 5.0799 4.3178 0.2475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.09 0.00 -0.08 -0.04 -0.06 0.03 -0.05 -0.03 2 6 -0.03 0.08 0.03 -0.08 0.03 0.14 0.04 0.04 -0.08 3 6 0.03 -0.08 0.03 0.08 -0.03 0.14 0.04 0.04 0.08 4 6 0.11 -0.09 0.00 0.08 0.04 -0.06 0.03 -0.05 0.03 5 6 0.08 -0.04 -0.07 -0.05 -0.03 -0.06 -0.03 0.01 -0.08 6 6 -0.08 0.04 -0.07 0.05 0.03 -0.06 -0.03 0.01 0.08 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.07 0.03 -0.17 0.10 0.02 -0.03 -0.12 0.07 0.26 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 -0.29 0.11 0.08 0.20 -0.02 -0.23 -0.21 0.07 -0.04 12 1 0.43 0.27 -0.03 0.00 -0.05 -0.15 0.23 0.17 -0.03 13 1 0.01 -0.06 0.23 0.00 -0.03 -0.27 -0.30 0.15 -0.11 14 1 0.03 0.09 0.00 0.06 -0.44 0.23 -0.10 -0.27 0.23 15 1 -0.01 0.06 0.23 0.00 0.03 -0.27 -0.30 0.15 0.11 16 1 -0.03 -0.09 0.00 -0.06 0.44 0.23 -0.10 -0.27 -0.23 17 1 0.29 -0.11 0.08 -0.20 0.02 -0.23 -0.21 0.07 0.04 18 1 -0.43 -0.27 -0.03 0.00 0.05 -0.15 0.23 0.17 0.03 16 17 18 A B B Frequencies -- 911.9136 949.2658 993.0980 Red. masses -- 2.3955 2.3741 2.0055 Frc consts -- 1.1737 1.2604 1.1654 IR Inten -- 7.9789 0.1629 17.7130 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.11 0.16 0.05 0.09 -0.08 0.10 -0.06 2 6 -0.05 0.12 0.02 -0.11 -0.04 -0.07 0.06 -0.02 -0.07 3 6 0.05 -0.12 0.02 -0.11 -0.04 0.07 0.06 -0.02 0.07 4 6 -0.03 -0.01 -0.11 0.16 0.05 -0.09 -0.08 0.10 0.06 5 6 -0.04 0.13 0.12 -0.06 -0.02 -0.06 0.01 -0.03 -0.12 6 6 0.04 -0.13 0.12 -0.06 -0.02 0.06 0.01 -0.03 0.12 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.07 -0.09 0.18 -0.06 -0.03 0.00 0.16 -0.07 0.17 9 1 0.07 0.09 0.18 -0.06 -0.03 0.00 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 -0.04 0.00 0.12 0.23 0.02 -0.20 0.29 -0.07 -0.06 12 1 -0.02 0.01 -0.49 0.08 -0.03 -0.15 -0.35 -0.20 0.11 13 1 0.04 -0.10 0.22 0.17 -0.14 0.08 0.19 -0.08 -0.21 14 1 0.24 0.00 -0.14 -0.38 0.26 0.21 -0.05 -0.12 0.17 15 1 -0.04 0.10 0.22 0.17 -0.14 -0.08 0.19 -0.08 0.21 16 1 -0.24 0.00 -0.14 -0.38 0.26 -0.21 -0.05 -0.12 -0.17 17 1 0.04 0.00 0.12 0.23 0.02 0.20 0.29 -0.07 0.06 18 1 0.02 -0.01 -0.49 0.08 -0.03 0.15 -0.35 -0.20 -0.11 19 20 21 B A A Frequencies -- 1056.5923 1067.2446 1097.9886 Red. masses -- 1.6858 1.6639 3.1898 Frc consts -- 1.1088 1.1166 2.2658 IR Inten -- 0.3966 0.9277 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.11 0.07 0.02 0.00 0.00 0.01 0.18 2 6 0.00 -0.01 -0.09 -0.09 0.02 -0.02 -0.15 0.06 -0.09 3 6 0.00 -0.01 0.09 0.09 -0.02 -0.02 0.15 -0.06 -0.09 4 6 -0.06 0.01 -0.11 -0.07 -0.02 0.00 0.00 -0.01 0.18 5 6 0.07 0.01 0.05 0.10 -0.05 0.04 -0.14 0.06 -0.08 6 6 0.07 0.01 -0.05 -0.10 0.05 0.04 0.14 -0.06 -0.08 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.30 -0.08 -0.18 -0.17 0.06 -0.02 0.26 -0.12 -0.20 9 1 0.30 -0.08 0.18 0.17 -0.06 -0.02 -0.26 0.12 -0.20 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.03 0.01 -0.06 -0.03 -0.08 -0.02 0.00 0.35 12 1 -0.11 -0.03 -0.44 -0.06 -0.02 0.27 0.00 0.01 -0.02 13 1 -0.28 0.09 0.09 0.15 -0.05 -0.19 0.31 -0.13 -0.19 14 1 -0.01 -0.13 0.12 0.41 -0.26 -0.21 0.06 -0.03 -0.03 15 1 -0.28 0.09 -0.09 -0.15 0.05 -0.19 -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 0.03 -0.03 -0.01 0.06 0.03 -0.08 0.02 0.00 0.35 18 1 -0.11 -0.03 0.44 0.06 0.02 0.27 0.00 -0.01 -0.02 22 23 24 A B B Frequencies -- 1110.4788 1144.6680 1186.4999 Red. masses -- 1.6311 1.4484 1.1676 Frc consts -- 1.1851 1.1181 0.9684 IR Inten -- 0.3567 4.4320 36.6411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.00 0.05 0.03 -0.04 -0.02 0.01 0.01 2 6 0.03 0.09 -0.01 0.00 -0.01 0.03 0.01 -0.01 -0.03 3 6 -0.03 -0.09 -0.01 0.00 -0.01 -0.03 0.01 -0.01 0.03 4 6 0.03 0.08 0.00 0.05 0.03 0.04 -0.02 0.01 -0.01 5 6 0.01 -0.09 -0.07 -0.08 -0.01 -0.09 0.03 -0.02 -0.06 6 6 -0.01 0.09 -0.07 -0.08 -0.01 0.09 0.03 -0.02 0.06 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.10 0.12 0.43 0.23 -0.14 -0.11 -0.45 0.06 -0.51 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 0.23 -0.02 0.23 0.10 0.01 0.49 0.02 0.00 0.02 12 1 -0.11 -0.09 0.10 0.01 -0.01 -0.10 -0.04 -0.02 0.11 13 1 0.04 -0.09 0.22 -0.23 0.09 0.20 -0.08 0.02 0.05 14 1 0.17 0.08 -0.17 0.12 0.01 -0.12 0.05 -0.06 0.01 15 1 -0.04 0.09 0.22 -0.23 0.09 -0.20 -0.08 0.02 -0.05 16 1 -0.17 -0.08 -0.17 0.12 0.01 0.12 0.05 -0.06 -0.01 17 1 -0.23 0.02 0.23 0.10 0.01 -0.49 0.02 0.00 -0.02 18 1 0.11 0.09 0.10 0.01 -0.01 0.10 -0.04 -0.02 -0.11 25 26 27 A A B Frequencies -- 1230.1753 1240.4935 1291.5850 Red. masses -- 1.3889 1.4482 1.2746 Frc consts -- 1.2384 1.3130 1.2528 IR Inten -- 22.1487 7.1442 5.4904 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.01 0.03 -0.05 0.02 0.03 0.06 0.04 2 6 -0.07 -0.03 -0.01 -0.01 0.09 -0.01 -0.02 -0.05 -0.04 3 6 0.07 0.03 -0.01 0.01 -0.09 -0.01 -0.02 -0.05 0.04 4 6 -0.06 -0.05 0.01 -0.03 0.05 0.02 0.03 0.06 -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 0.03 -0.03 -0.03 0.07 0.03 -0.01 -0.01 -0.04 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.08 0.10 0.44 -0.26 0.10 -0.33 -0.08 0.05 0.26 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 -0.10 -0.03 0.14 0.12 -0.02 -0.17 0.13 0.02 -0.14 12 1 0.00 0.02 -0.31 -0.15 -0.07 -0.19 -0.06 -0.04 0.33 13 1 0.01 0.04 -0.14 0.19 -0.15 0.03 -0.29 0.06 0.26 14 1 -0.26 0.00 0.23 -0.26 0.19 0.13 0.26 -0.12 -0.15 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 0.10 0.03 0.14 -0.12 0.02 -0.17 0.13 0.02 0.14 18 1 0.00 -0.02 -0.31 0.15 0.07 -0.19 -0.06 -0.04 -0.33 28 29 30 A B B Frequencies -- 1310.0669 1324.1657 1377.1580 Red. masses -- 1.2335 1.2672 1.3486 Frc consts -- 1.2473 1.3091 1.5070 IR Inten -- 7.6115 1.7726 0.1874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.00 -0.04 0.06 -0.02 0.02 0.07 2 6 -0.01 -0.06 0.00 0.01 0.00 -0.03 0.07 -0.02 0.05 3 6 0.01 0.06 0.00 0.01 0.00 0.03 0.07 -0.02 -0.05 4 6 0.02 0.02 0.00 0.00 -0.04 -0.06 -0.02 0.02 -0.07 5 6 -0.03 -0.07 0.01 -0.04 0.06 -0.02 0.01 -0.02 0.04 6 6 0.03 0.07 0.01 -0.04 0.06 0.02 0.01 -0.02 -0.04 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.25 0.13 -0.25 0.36 -0.11 -0.27 -0.12 0.05 0.15 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 0.05 0.01 0.38 -0.10 0.00 -0.06 -0.01 0.01 0.33 12 1 -0.02 -0.01 -0.27 0.07 0.02 0.49 -0.07 -0.05 0.21 13 1 -0.23 0.16 0.03 0.05 -0.02 -0.05 -0.15 0.07 0.04 14 1 0.17 -0.10 -0.10 -0.03 -0.04 0.06 -0.40 0.20 0.25 15 1 0.23 -0.16 0.03 0.05 -0.02 0.05 -0.15 0.07 -0.04 16 1 -0.17 0.10 -0.10 -0.03 -0.04 -0.06 -0.40 0.20 -0.25 17 1 -0.05 -0.01 0.38 -0.10 0.00 0.06 -0.01 0.01 -0.33 18 1 0.02 0.01 -0.27 0.07 0.02 -0.49 -0.07 -0.05 -0.21 31 32 33 A B A Frequencies -- 1379.7004 1387.9483 1389.8942 Red. masses -- 1.3216 1.4015 1.3470 Frc consts -- 1.4822 1.5907 1.5331 IR Inten -- 0.2086 4.2599 4.6861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.11 -0.01 0.01 -0.08 0.02 -0.03 0.01 2 6 0.00 0.00 -0.03 0.04 -0.04 0.08 0.00 -0.01 0.00 3 6 0.00 0.00 -0.03 0.04 -0.04 -0.08 0.00 0.01 0.00 4 6 0.01 0.00 0.11 -0.01 0.01 0.08 -0.02 0.03 0.01 5 6 -0.01 0.01 -0.03 0.00 0.02 -0.02 0.11 -0.03 0.03 6 6 0.01 -0.01 -0.03 0.00 0.02 0.02 -0.11 0.03 0.03 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.09 0.04 0.13 0.12 -0.03 -0.14 0.56 -0.22 -0.18 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 0.03 -0.01 -0.49 0.01 -0.01 -0.47 0.10 -0.03 0.06 12 1 0.03 0.04 -0.27 -0.02 0.00 -0.06 -0.03 0.03 -0.26 13 1 -0.22 0.10 0.14 -0.26 0.09 0.27 -0.08 0.04 0.00 14 1 0.19 -0.03 -0.16 -0.22 0.12 0.08 0.04 0.01 -0.03 15 1 0.22 -0.10 0.14 -0.26 0.09 -0.27 0.08 -0.04 0.00 16 1 -0.19 0.03 -0.16 -0.22 0.12 -0.08 -0.04 -0.01 -0.03 17 1 -0.03 0.01 -0.49 0.01 -0.01 0.47 -0.10 0.03 0.06 18 1 -0.03 -0.04 -0.27 -0.02 0.00 0.06 0.03 -0.03 -0.26 34 35 36 A A B Frequencies -- 1401.3237 1513.8295 1516.0637 Red. masses -- 1.4683 1.0894 1.0910 Frc consts -- 1.6987 1.4709 1.4774 IR Inten -- 1.9845 0.8646 2.6635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 0.04 0.01 -0.01 0.04 0.00 -0.01 2 6 0.13 -0.04 0.04 0.00 0.02 0.03 0.01 -0.03 -0.03 3 6 -0.13 0.04 0.04 0.00 -0.02 0.03 0.01 -0.03 0.03 4 6 0.02 -0.03 0.03 -0.04 -0.01 -0.01 0.04 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 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.02 0.04 -0.05 0.02 0.01 0.02 -0.01 -0.02 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 -0.06 0.01 0.03 0.35 -0.18 0.02 -0.27 0.13 -0.05 12 1 0.04 0.01 -0.29 0.25 0.30 0.04 -0.18 -0.22 -0.01 13 1 0.47 -0.19 -0.27 -0.12 0.01 -0.28 -0.21 0.04 -0.34 14 1 0.16 -0.02 -0.16 0.05 0.29 -0.07 0.11 0.37 -0.12 15 1 -0.47 0.19 -0.27 0.12 -0.01 -0.28 -0.21 0.04 0.34 16 1 -0.16 0.02 -0.16 -0.05 -0.29 -0.07 0.11 0.37 0.12 17 1 0.06 -0.01 0.03 -0.35 0.18 0.02 -0.27 0.13 0.05 18 1 -0.04 -0.01 -0.29 -0.25 -0.30 0.04 -0.18 -0.22 0.01 37 38 39 B A A Frequencies -- 1520.1740 1532.2726 3033.5006 Red. masses -- 1.0804 1.0968 1.0695 Frc consts -- 1.4710 1.5172 5.7987 IR Inten -- 13.5313 0.9334 16.5503 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 2 6 -0.01 0.03 0.02 0.02 -0.03 -0.04 0.01 0.05 0.02 3 6 -0.01 0.03 -0.02 -0.02 0.03 -0.04 -0.01 -0.05 0.02 4 6 0.05 0.01 0.00 -0.04 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 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 -0.36 0.19 0.01 0.27 -0.14 0.01 -0.03 -0.06 0.00 12 1 -0.25 -0.31 -0.02 0.18 0.23 0.00 0.02 -0.02 0.00 13 1 0.16 -0.03 0.25 0.22 -0.04 0.34 0.24 0.63 -0.03 14 1 -0.05 -0.28 0.08 -0.09 -0.37 0.09 -0.12 -0.04 -0.15 15 1 0.16 -0.03 -0.25 -0.22 0.04 0.34 -0.24 -0.63 -0.03 16 1 -0.05 -0.28 -0.08 0.09 0.37 0.09 0.12 0.04 -0.15 17 1 -0.36 0.19 -0.01 -0.27 0.14 0.01 0.03 0.06 0.00 18 1 -0.25 -0.31 0.02 -0.18 -0.23 0.00 -0.02 0.02 0.00 40 41 42 B B A Frequencies -- 3038.1783 3055.7671 3056.4597 Red. masses -- 1.0629 1.0650 1.0645 Frc consts -- 5.7805 5.8594 5.8589 IR Inten -- 29.4923 16.1461 0.7656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.04 0.03 0.00 0.04 0.03 0.00 2 6 0.00 -0.04 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.01 3 6 0.00 -0.04 0.03 -0.01 0.00 -0.01 0.01 0.00 0.01 4 6 0.00 0.01 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 0.05 -0.01 0.01 0.03 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 -0.06 -0.13 0.00 -0.24 -0.55 0.00 0.25 0.56 0.00 12 1 0.01 0.00 0.00 -0.22 0.21 0.01 0.22 -0.22 -0.01 13 1 0.21 0.55 -0.02 -0.01 -0.02 0.00 0.01 0.01 0.00 14 1 -0.21 -0.07 -0.29 0.12 0.03 0.16 -0.09 -0.02 -0.12 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 -0.06 -0.13 0.00 -0.24 -0.55 0.00 -0.25 -0.56 0.00 18 1 0.01 0.00 0.00 -0.22 0.21 -0.01 -0.22 0.22 -0.01 43 44 45 A B A Frequencies -- 3085.3109 3089.2728 3106.5856 Red. masses -- 1.0941 1.1003 1.0974 Frc consts -- 6.1363 6.1868 6.2402 IR Inten -- 41.8785 44.6723 0.0823 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.03 -0.05 0.00 2 6 0.04 0.02 -0.04 -0.04 -0.04 0.04 0.00 0.00 0.00 3 6 -0.04 -0.02 -0.04 -0.04 -0.04 -0.04 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.02 0.00 -0.01 -0.03 0.00 -0.09 -0.27 0.03 9 1 -0.01 -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 0.05 0.12 0.00 0.04 0.09 0.00 -0.12 -0.24 0.00 12 1 0.06 -0.05 0.00 0.12 -0.11 0.00 0.43 -0.39 -0.01 13 1 0.06 0.18 -0.02 0.12 0.34 -0.02 -0.02 -0.04 0.00 14 1 0.38 0.09 0.53 0.33 0.08 0.46 0.00 0.00 0.00 15 1 -0.06 -0.18 -0.02 0.12 0.34 0.02 0.02 0.04 0.00 16 1 -0.38 -0.09 0.53 0.33 0.08 -0.46 0.00 0.00 0.00 17 1 -0.05 -0.12 0.00 0.04 0.09 0.00 0.12 0.24 0.00 18 1 -0.06 0.05 0.00 0.12 -0.11 0.00 -0.43 0.39 -0.01 46 47 48 B A B Frequencies -- 3107.1074 3122.4859 3136.3952 Red. masses -- 1.0996 1.0894 1.0890 Frc consts -- 6.2547 6.2578 6.3116 IR Inten -- 29.7101 1.6614 16.7305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 2 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.06 0.00 0.01 -0.02 0.00 0.00 -0.02 0.00 5 6 -0.01 -0.02 0.00 -0.02 -0.05 -0.01 -0.02 -0.05 -0.01 6 6 -0.01 -0.02 0.00 0.02 0.05 -0.01 -0.02 -0.05 0.01 7 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 0.19 -0.02 -0.20 -0.61 0.08 0.21 0.63 -0.08 9 1 0.06 0.19 0.02 0.20 0.61 0.08 0.21 0.63 0.08 10 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.13 -0.26 0.00 0.06 0.13 0.00 0.06 0.13 0.00 12 1 0.45 -0.40 -0.01 -0.18 0.16 0.00 -0.11 0.10 0.00 13 1 -0.04 -0.10 0.01 0.01 0.04 0.00 0.02 0.04 -0.01 14 1 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 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 -0.13 -0.26 0.00 -0.06 -0.13 0.00 0.06 0.13 0.00 18 1 0.45 -0.40 0.01 0.18 -0.16 0.00 -0.11 0.10 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 239.91492 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2033.503116 2158.167862 4048.327638 X 0.989128 0.000000 0.147058 Y -0.147058 0.000000 0.989128 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): 0.88750 0.83624 0.44580 Zero-point vibrational energy 397781.8 (Joules/Mol) 95.07213 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 127.69 173.01 233.44 314.82 435.78 (Kelvin) 436.86 464.82 486.41 638.53 714.70 985.53 1006.27 1179.02 1226.48 1274.36 1312.04 1365.78 1428.84 1520.20 1535.53 1579.76 1597.73 1646.92 1707.11 1769.95 1784.79 1858.30 1884.89 1905.18 1981.42 1985.08 1996.95 1999.75 2016.19 2178.06 2181.27 2187.19 2204.60 4364.53 4371.26 4396.56 4397.56 4439.07 4444.77 4469.68 4470.43 4492.56 4512.57 Zero-point correction= 0.151507 (Hartree/Particle) Thermal correction to Energy= 0.159866 Thermal correction to Enthalpy= 0.160810 Thermal correction to Gibbs Free Energy= 0.116904 Sum of electronic and zero-point Energies= -5377.943612 Sum of electronic and thermal Energies= -5377.935253 Sum of electronic and thermal Enthalpies= -5377.934308 Sum of electronic and thermal Free Energies= -5377.978215 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.318 30.719 92.409 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.327 Rotational 0.889 2.981 29.875 Vibrational 98.540 24.757 20.207 Vibration 1 0.602 1.957 3.687 Vibration 2 0.609 1.932 3.096 Vibration 3 0.622 1.889 2.523 Vibration 4 0.647 1.812 1.969 Vibration 5 0.694 1.668 1.401 Vibration 6 0.695 1.667 1.397 Vibration 7 0.708 1.629 1.295 Vibration 8 0.718 1.599 1.221 Vibration 9 0.803 1.375 0.815 Vibration 10 0.852 1.257 0.666 Q Log10(Q) Ln(Q) Total Bot 0.169027D-53 -53.772044 -123.814707 Total V=0 0.824577D+16 15.916231 36.648477 Vib (Bot) 0.153390D-67 -67.814204 -156.147976 Vib (Bot) 1 0.231718D+01 0.364959 0.840349 Vib (Bot) 2 0.169934D+01 0.230280 0.530240 Vib (Bot) 3 0.124518D+01 0.095230 0.219276 Vib (Bot) 4 0.904449D+00 -0.043616 -0.100430 Vib (Bot) 5 0.626864D+00 -0.202826 -0.467025 Vib (Bot) 6 0.625046D+00 -0.204088 -0.469931 Vib (Bot) 7 0.580802D+00 -0.235972 -0.543346 Vib (Bot) 8 0.549921D+00 -0.259700 -0.597981 Vib (Bot) 9 0.388339D+00 -0.410788 -0.945875 Vib (Bot) 10 0.331819D+00 -0.479099 -1.103167 Vib (V=0) 0.748292D+02 1.874071 4.315208 Vib (V=0) 1 0.287051D+01 0.457959 1.054489 Vib (V=0) 2 0.227137D+01 0.356288 0.820384 Vib (V=0) 3 0.184181D+01 0.265245 0.610750 Vib (V=0) 4 0.153345D+01 0.185671 0.427523 Vib (V=0) 5 0.130185D+01 0.114560 0.263784 Vib (V=0) 6 0.130043D+01 0.114086 0.262692 Vib (V=0) 7 0.126638D+01 0.102562 0.236159 Vib (V=0) 8 0.124324D+01 0.094557 0.217725 Vib (V=0) 9 0.113309D+01 0.054266 0.124952 Vib (V=0) 10 0.110009D+01 0.041427 0.095389 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.146063D+09 8.164541 18.799551 Rotational 0.754431D+06 5.877619 13.533719 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121240 -0.000028240 -0.000077826 2 6 0.000060059 0.000023629 0.000080874 3 6 -0.000082434 -0.000058954 -0.000020857 4 6 0.000129274 0.000040924 0.000056278 5 6 -0.000132771 -0.000069322 -0.000101098 6 6 0.000138190 0.000077878 0.000086561 7 35 -0.000028328 0.000008903 -0.000016506 8 1 0.000003042 -0.000000077 0.000011025 9 1 -0.000008030 -0.000007797 0.000002353 10 35 0.000033943 -0.000000039 0.000001446 11 1 0.000001728 -0.000020350 0.000005846 12 1 -0.000010326 -0.000005079 -0.000015597 13 1 -0.000000009 0.000006503 0.000004961 14 1 -0.000010369 -0.000012806 -0.000037487 15 1 -0.000000562 -0.000007404 -0.000003431 16 1 0.000023462 0.000033477 0.000002368 17 1 -0.000010352 0.000006736 0.000017285 18 1 0.000014722 0.000012019 0.000003806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138190 RMS 0.000050468 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076092 RMS 0.000017642 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 0.01642 Eigenvalues --- 0.03251 0.03768 0.03872 0.04042 0.04046 Eigenvalues --- 0.04327 0.04536 0.04822 0.04851 0.05521 Eigenvalues --- 0.06070 0.06603 0.07081 0.07181 0.07685 Eigenvalues --- 0.07880 0.08138 0.08218 0.09224 0.10277 Eigenvalues --- 0.13045 0.13563 0.14399 0.15893 0.19238 Eigenvalues --- 0.19763 0.22751 0.24768 0.25621 0.26583 Eigenvalues --- 0.27314 0.28375 0.29793 0.32798 0.32876 Eigenvalues --- 0.33311 0.33366 0.33736 0.33934 0.34257 Eigenvalues --- 0.34331 0.34635 0.34692 Angle between quadratic step and forces= 65.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058226 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 4.99D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90630 0.00004 0.00000 0.00019 0.00019 2.90649 R2 2.89900 0.00004 0.00000 0.00022 0.00022 2.89921 R3 2.07395 0.00000 0.00000 -0.00001 -0.00001 2.07395 R4 2.06877 -0.00002 0.00000 -0.00010 -0.00010 2.06867 R5 2.89782 -0.00006 0.00000 -0.00021 -0.00021 2.89761 R6 2.07730 -0.00001 0.00000 -0.00005 -0.00005 2.07726 R7 2.07222 -0.00003 0.00000 -0.00009 -0.00009 2.07213 R8 2.90630 0.00004 0.00000 0.00019 0.00019 2.90649 R9 2.07730 -0.00001 0.00000 -0.00005 -0.00005 2.07726 R10 2.07222 -0.00003 0.00000 -0.00009 -0.00009 2.07213 R11 2.89900 0.00004 0.00000 0.00022 0.00022 2.89921 R12 2.07395 0.00000 0.00000 -0.00001 -0.00001 2.07395 R13 2.06877 -0.00002 0.00000 -0.00010 -0.00010 2.06867 R14 2.88051 -0.00008 0.00000 -0.00049 -0.00049 2.88002 R15 2.06343 -0.00001 0.00000 -0.00002 -0.00002 2.06341 R16 3.75992 0.00002 0.00000 0.00022 0.00022 3.76014 R17 3.75992 0.00002 0.00000 0.00022 0.00022 3.76014 R18 2.06343 -0.00001 0.00000 -0.00002 -0.00002 2.06341 A1 1.94195 -0.00003 0.00000 -0.00035 -0.00035 1.94159 A2 1.91552 0.00000 0.00000 -0.00015 -0.00015 1.91537 A3 1.94030 0.00002 0.00000 0.00026 0.00026 1.94055 A4 1.89837 0.00000 0.00000 -0.00003 -0.00003 1.89835 A5 1.90192 0.00002 0.00000 0.00017 0.00017 1.90209 A6 1.86368 0.00000 0.00000 0.00012 0.00012 1.86381 A7 1.93504 0.00001 0.00000 0.00020 0.00020 1.93524 A8 1.91437 0.00000 0.00000 -0.00010 -0.00010 1.91427 A9 1.90834 0.00000 0.00000 0.00003 0.00003 1.90837 A10 1.91159 0.00000 0.00000 0.00019 0.00019 1.91178 A11 1.93214 -0.00001 0.00000 -0.00028 -0.00028 1.93185 A12 1.86090 0.00000 0.00000 -0.00005 -0.00005 1.86085 A13 1.93504 0.00001 0.00000 0.00020 0.00020 1.93524 A14 1.91159 0.00000 0.00000 0.00019 0.00019 1.91178 A15 1.93214 -0.00001 0.00000 -0.00028 -0.00028 1.93185 A16 1.91437 0.00000 0.00000 -0.00010 -0.00010 1.91427 A17 1.90834 0.00000 0.00000 0.00003 0.00003 1.90837 A18 1.86090 0.00000 0.00000 -0.00005 -0.00005 1.86085 A19 1.94195 -0.00003 0.00000 -0.00035 -0.00035 1.94159 A20 1.91552 0.00000 0.00000 -0.00015 -0.00015 1.91537 A21 1.94030 0.00002 0.00000 0.00026 0.00026 1.94055 A22 1.89837 0.00000 0.00000 -0.00003 -0.00003 1.89835 A23 1.90192 0.00002 0.00000 0.00017 0.00017 1.90209 A24 1.86368 0.00000 0.00000 0.00012 0.00012 1.86381 A25 1.94258 0.00001 0.00000 -0.00011 -0.00011 1.94248 A26 1.94231 0.00000 0.00000 -0.00005 -0.00005 1.94226 A27 1.89477 -0.00003 0.00000 -0.00022 -0.00022 1.89455 A28 1.92280 0.00000 0.00000 0.00019 0.00019 1.92299 A29 1.93745 0.00001 0.00000 0.00024 0.00024 1.93769 A30 1.82029 0.00000 0.00000 -0.00004 -0.00004 1.82025 A31 1.94258 0.00001 0.00000 -0.00011 -0.00011 1.94248 A32 1.89477 -0.00003 0.00000 -0.00022 -0.00022 1.89455 A33 1.94231 0.00000 0.00000 -0.00005 -0.00005 1.94226 A34 1.93745 0.00001 0.00000 0.00024 0.00024 1.93769 A35 1.92280 0.00000 0.00000 0.00019 0.00019 1.92299 A36 1.82029 0.00000 0.00000 -0.00004 -0.00004 1.82025 D1 -0.97404 0.00001 0.00000 0.00022 0.00022 -0.97382 D2 1.13929 0.00002 0.00000 0.00052 0.00052 1.13981 D3 -3.10909 0.00002 0.00000 0.00042 0.00042 -3.10867 D4 1.12797 -0.00001 0.00000 -0.00014 -0.00014 1.12783 D5 -3.04188 0.00001 0.00000 0.00016 0.00016 -3.04172 D6 -1.00707 0.00000 0.00000 0.00006 0.00006 -1.00702 D7 -3.09736 0.00000 0.00000 0.00007 0.00007 -3.09729 D8 -0.98403 0.00001 0.00000 0.00038 0.00038 -0.98365 D9 1.05078 0.00001 0.00000 0.00027 0.00027 1.05105 D10 0.96952 0.00000 0.00000 0.00054 0.00054 0.97006 D11 3.10700 0.00000 0.00000 0.00062 0.00062 3.10762 D12 -1.18254 -0.00001 0.00000 0.00042 0.00042 -1.18212 D13 -1.14257 0.00002 0.00000 0.00097 0.00097 -1.14160 D14 0.99491 0.00002 0.00000 0.00105 0.00105 0.99596 D15 2.98856 0.00000 0.00000 0.00084 0.00084 2.98940 D16 3.11503 0.00001 0.00000 0.00075 0.00075 3.11577 D17 -1.03068 0.00001 0.00000 0.00083 0.00083 -1.02985 D18 0.96297 0.00000 0.00000 0.00062 0.00062 0.96359 D19 0.97466 0.00001 0.00000 -0.00034 -0.00034 0.97432 D20 -1.14031 0.00001 0.00000 -0.00048 -0.00048 -1.14078 D21 3.09579 0.00001 0.00000 -0.00036 -0.00036 3.09544 D22 -1.14031 0.00001 0.00000 -0.00048 -0.00048 -1.14078 D23 3.02792 0.00000 0.00000 -0.00061 -0.00061 3.02731 D24 0.98083 0.00000 0.00000 -0.00049 -0.00049 0.98034 D25 3.09579 0.00001 0.00000 -0.00036 -0.00036 3.09544 D26 0.98083 0.00000 0.00000 -0.00049 -0.00049 0.98034 D27 -1.06626 0.00001 0.00000 -0.00037 -0.00037 -1.06663 D28 -0.97404 0.00001 0.00000 0.00022 0.00022 -0.97382 D29 1.12797 -0.00001 0.00000 -0.00014 -0.00014 1.12783 D30 -3.09736 0.00000 0.00000 0.00007 0.00007 -3.09729 D31 1.13929 0.00002 0.00000 0.00052 0.00052 1.13981 D32 -3.04188 0.00001 0.00000 0.00016 0.00016 -3.04172 D33 -0.98403 0.00001 0.00000 0.00038 0.00038 -0.98365 D34 -3.10909 0.00002 0.00000 0.00042 0.00042 -3.10867 D35 -1.00707 0.00000 0.00000 0.00006 0.00006 -1.00702 D36 1.05078 0.00001 0.00000 0.00027 0.00027 1.05105 D37 0.96952 0.00000 0.00000 0.00054 0.00054 0.97006 D38 -1.18254 -0.00001 0.00000 0.00042 0.00042 -1.18212 D39 3.10700 0.00000 0.00000 0.00062 0.00062 3.10762 D40 -1.14257 0.00002 0.00000 0.00097 0.00097 -1.14160 D41 2.98856 0.00000 0.00000 0.00084 0.00084 2.98940 D42 0.99491 0.00002 0.00000 0.00105 0.00105 0.99596 D43 3.11503 0.00001 0.00000 0.00075 0.00075 3.11577 D44 0.96297 0.00000 0.00000 0.00062 0.00062 0.96359 D45 -1.03068 0.00001 0.00000 0.00083 0.00083 -1.02985 D46 -0.96532 -0.00002 0.00000 -0.00113 -0.00113 -0.96645 D47 -3.07800 -0.00001 0.00000 -0.00093 -0.00093 -3.07893 D48 1.19783 -0.00002 0.00000 -0.00114 -0.00114 1.19670 D49 1.19783 -0.00002 0.00000 -0.00114 -0.00114 1.19670 D50 -0.91484 0.00000 0.00000 -0.00094 -0.00094 -0.91578 D51 -2.92219 -0.00001 0.00000 -0.00114 -0.00114 -2.92334 D52 -3.07800 -0.00001 0.00000 -0.00093 -0.00093 -3.07893 D53 1.09251 0.00001 0.00000 -0.00074 -0.00074 1.09177 D54 -0.91484 0.00000 0.00000 -0.00094 -0.00094 -0.91578 Item Value Threshold Converged? 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WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 6 minutes 56.7 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 11:19:18 2019.