Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379251/Gau-3866.inp" -scrdir="/scratch/webmo-13362/379251/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3867. 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 25-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=4GB -------------------------------------------- #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; -------------------------------------- C6H13Br (R)-3-bromo-2,2-dimethylbutane -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 8 B9 3 A8 2 D7 0 H 8 B10 3 A9 2 D8 0 C 3 B11 2 A10 1 D9 0 H 12 B12 3 A11 2 D10 0 H 12 B13 3 A12 2 D11 0 H 12 B14 3 A13 2 D12 0 H 2 B15 1 A14 3 D13 0 Br 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.54 B8 1.09 B9 1.09 B10 1.09 B11 1.54 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.91 B17 1.09 B18 1.09 B19 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 D1 -60. D2 180. D3 -60. D4 60. D5 180. D6 180. D7 -60. D8 60. D9 60. D10 -180. D11 -60. D12 60. D13 120. D14 -120. D15 180. D16 -60. D17 60. 18 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,18) 1.09 estimate D2E/DX2 ! ! R3 R(1,19) 1.09 estimate D2E/DX2 ! ! R4 R(1,20) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,16) 1.09 estimate D2E/DX2 ! ! R7 R(2,17) 1.91 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.54 estimate D2E/DX2 ! ! R10 R(3,12) 1.54 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! R14 R(8,9) 1.09 estimate D2E/DX2 ! ! R15 R(8,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,11) 1.09 estimate D2E/DX2 ! ! R17 R(12,13) 1.09 estimate D2E/DX2 ! ! R18 R(12,14) 1.09 estimate D2E/DX2 ! ! R19 R(12,15) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.4712 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.4712 estimate D2E/DX2 ! ! A12 A(16,2,17) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,12) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A25 A(3,8,9) 109.4712 estimate D2E/DX2 ! ! A26 A(3,8,10) 109.4712 estimate D2E/DX2 ! ! A27 A(3,8,11) 109.4712 estimate D2E/DX2 ! ! A28 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A29 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A30 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A31 A(3,12,13) 109.4712 estimate D2E/DX2 ! ! A32 A(3,12,14) 109.4712 estimate D2E/DX2 ! ! A33 A(3,12,15) 109.4712 estimate D2E/DX2 ! ! A34 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A35 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A36 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -60.0 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 60.0 estimate D2E/DX2 ! ! D4 D(19,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(19,1,2,16) 60.0 estimate D2E/DX2 ! ! D6 D(19,1,2,17) 180.0 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(20,1,2,16) 180.0 estimate D2E/DX2 ! ! D9 D(20,1,2,17) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 60.0 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(16,2,3,8) 60.0 estimate D2E/DX2 ! ! D15 D(16,2,3,12) -60.0 estimate D2E/DX2 ! ! D16 D(17,2,3,4) 60.0 estimate D2E/DX2 ! ! D17 D(17,2,3,8) -60.0 estimate D2E/DX2 ! ! D18 D(17,2,3,12) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -60.0 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 60.0 estimate D2E/DX2 ! ! D24 D(8,3,4,7) 180.0 estimate D2E/DX2 ! ! D25 D(12,3,4,5) 60.0 estimate D2E/DX2 ! ! D26 D(12,3,4,6) 180.0 estimate D2E/DX2 ! ! D27 D(12,3,4,7) -60.0 estimate D2E/DX2 ! ! D28 D(2,3,8,9) 180.0 estimate D2E/DX2 ! ! D29 D(2,3,8,10) -60.0 estimate D2E/DX2 ! ! D30 D(2,3,8,11) 60.0 estimate D2E/DX2 ! ! D31 D(4,3,8,9) 60.0 estimate D2E/DX2 ! ! D32 D(4,3,8,10) 180.0 estimate D2E/DX2 ! ! D33 D(4,3,8,11) -60.0 estimate D2E/DX2 ! ! D34 D(12,3,8,9) -60.0 estimate D2E/DX2 ! ! D35 D(12,3,8,10) 60.0 estimate D2E/DX2 ! ! D36 D(12,3,8,11) 180.0 estimate D2E/DX2 ! ! D37 D(2,3,12,13) -180.0 estimate D2E/DX2 ! ! D38 D(2,3,12,14) -60.0 estimate D2E/DX2 ! ! D39 D(2,3,12,15) 60.0 estimate D2E/DX2 ! ! D40 D(4,3,12,13) -60.0 estimate D2E/DX2 ! ! D41 D(4,3,12,14) 60.0 estimate D2E/DX2 ! ! D42 D(4,3,12,15) 180.0 estimate D2E/DX2 ! ! D43 D(8,3,12,13) 60.0 estimate D2E/DX2 ! ! D44 D(8,3,12,14) 180.0 estimate D2E/DX2 ! ! D45 D(8,3,12,15) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 110 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 2.177889 -1.257405 1.540000 5 1 0 3.205551 -1.257405 1.903333 6 1 0 1.664058 -2.147386 1.903333 7 1 0 2.177889 -1.257405 0.450000 8 6 0 1.451926 0.000000 3.593333 9 1 0 2.479588 0.000000 3.956667 10 1 0 0.938095 0.889981 3.956667 11 1 0 0.938095 -0.889981 3.956667 12 6 0 2.177889 1.257405 1.540000 13 1 0 3.205551 1.257405 1.903333 14 1 0 2.177889 1.257405 0.450000 15 1 0 1.664058 2.147386 1.903333 16 1 0 -0.513831 0.889981 1.903333 17 35 0 -0.900383 -1.559508 2.176667 18 1 0 -1.027662 0.000000 -0.363333 19 1 0 0.513831 0.889981 -0.363333 20 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.948875 2.514809 1.540000 0.000000 5 H 3.934374 3.462461 2.163046 1.090000 0.000000 6 H 3.317082 2.740870 2.163046 1.090000 1.779963 7 H 2.554754 2.740870 2.163046 1.090000 1.779963 8 C 3.875582 2.514809 1.540000 2.514809 2.740870 9 H 4.669429 3.462461 2.163046 2.740870 2.514809 10 H 4.162607 2.740870 2.163046 3.462461 3.737486 11 H 4.162607 2.740870 2.163046 2.740870 3.080996 12 C 2.948875 2.514809 1.540000 2.514809 2.740870 13 H 3.934374 3.462461 2.163046 2.740870 2.514809 14 H 2.554754 2.740870 2.163046 2.740870 3.080995 15 H 3.317082 2.740870 2.163046 3.462461 3.737486 16 H 2.163046 1.090000 2.163046 3.462461 4.294772 17 Br 2.825001 1.910000 2.825001 3.157905 4.126096 18 H 1.090000 2.163046 3.462461 3.934374 4.963762 19 H 1.090000 2.163046 2.740870 3.317082 4.122426 20 H 1.090000 2.163046 2.740870 2.554754 3.538097 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 C 2.740870 3.462461 0.000000 9 H 3.080996 3.737486 1.090000 0.000000 10 H 3.737486 4.294772 1.090000 1.779963 0.000000 11 H 2.514809 3.737486 1.090000 1.779963 1.779963 12 C 3.462461 2.740870 2.514809 2.740870 2.740870 13 H 3.737486 3.080995 2.740870 2.514809 3.080996 14 H 3.737486 2.514809 3.462461 3.737486 3.737486 15 H 4.294772 3.737486 2.740870 3.080996 2.514809 16 H 3.737486 3.737486 2.740870 3.737486 2.514809 17 Br 2.645121 3.542372 3.157905 4.126096 3.542372 18 H 4.122426 3.538097 4.669429 5.564459 4.828941 19 H 3.960606 2.835819 4.162607 4.828941 4.340783 20 H 2.835819 1.888280 4.162607 4.828941 4.691553 11 12 13 14 15 11 H 0.000000 12 C 3.462461 0.000000 13 H 3.737486 1.090000 0.000000 14 H 4.294772 1.090000 1.779963 0.000000 15 H 3.737486 1.090000 1.779963 1.779963 0.000000 16 H 3.080996 2.740870 3.737486 3.080996 2.514809 17 Br 2.645121 4.220912 4.986823 4.515765 4.515765 18 H 4.828941 3.934374 4.963762 3.538097 4.122426 19 H 4.691553 2.554754 3.538097 1.888280 2.835819 20 H 4.340783 3.317082 4.122426 2.835819 3.960606 16 17 18 19 20 16 H 0.000000 17 Br 2.494821 0.000000 18 H 2.488748 2.983264 0.000000 19 H 2.488748 3.801526 1.779963 0.000000 20 H 3.059760 2.983264 1.779963 1.779963 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194745 2.019472 -0.042242 2 6 0 -0.087888 0.575537 -0.566870 3 6 0 -1.250801 -0.262533 -0.003957 4 6 0 -1.181346 -0.268866 1.534463 5 1 0 -2.004446 -0.862045 1.932888 6 1 0 -0.233453 -0.702173 1.853591 7 1 0 -1.256978 0.753140 1.905791 8 6 0 -1.143944 -1.706468 -0.528585 9 1 0 -1.967045 -2.299647 -0.130160 10 1 0 -1.193104 -1.701986 -1.617467 11 1 0 -0.196051 -2.139776 -0.209457 12 6 0 -2.590026 0.349663 -0.454835 13 1 0 -3.413127 -0.243517 -0.056410 14 1 0 -2.665659 1.371669 -0.083508 15 1 0 -2.639186 0.354145 -1.543717 16 1 0 -0.137048 0.580019 -1.655752 17 35 0 1.573099 -0.183745 -0.007664 18 1 0 0.628356 2.612651 -0.440668 19 1 0 -1.142638 2.452780 -0.361370 20 1 0 -0.145585 2.014990 1.046640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7198814 1.2062390 1.0346346 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 560.6591457174 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 146 RedAO= T EigKep= 7.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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 canonical form, NReq=59256108. 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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18021393 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89344 -61.85542 -56.37545 -56.37178 -56.37169 Alpha occ. eigenvalues -- -10.23676 -10.20108 -10.18307 -10.17824 -10.16800 Alpha occ. eigenvalues -- -10.16792 -8.56626 -6.51941 -6.50732 -6.50721 Alpha occ. eigenvalues -- -2.63525 -2.63175 -2.63168 -2.62202 -2.62201 Alpha occ. eigenvalues -- -0.85475 -0.77767 -0.72438 -0.68846 -0.68224 Alpha occ. eigenvalues -- -0.62201 -0.52770 -0.47667 -0.45902 -0.44580 Alpha occ. eigenvalues -- -0.43968 -0.40924 -0.39185 -0.38139 -0.37586 Alpha occ. eigenvalues -- -0.37108 -0.35655 -0.32882 -0.32113 -0.31860 Alpha occ. eigenvalues -- -0.26675 -0.26423 Alpha virt. eigenvalues -- 0.02648 0.08028 0.11674 0.12786 0.13229 Alpha virt. eigenvalues -- 0.14151 0.15400 0.16043 0.17387 0.18534 Alpha virt. eigenvalues -- 0.19704 0.20712 0.21098 0.21810 0.22836 Alpha virt. eigenvalues -- 0.23925 0.24217 0.24972 0.26692 0.33382 Alpha virt. eigenvalues -- 0.42770 0.44102 0.45730 0.46862 0.48477 Alpha virt. eigenvalues -- 0.49905 0.51704 0.51896 0.54057 0.55136 Alpha virt. eigenvalues -- 0.57562 0.59376 0.60773 0.65092 0.68942 Alpha virt. eigenvalues -- 0.69334 0.71906 0.72719 0.76694 0.78251 Alpha virt. eigenvalues -- 0.80464 0.85416 0.86152 0.87380 0.89061 Alpha virt. eigenvalues -- 0.89647 0.90585 0.91443 0.92701 0.93654 Alpha virt. eigenvalues -- 0.94674 0.95914 0.96378 0.97142 0.99050 Alpha virt. eigenvalues -- 1.01143 1.02657 1.04586 1.07070 1.15658 Alpha virt. eigenvalues -- 1.35644 1.38663 1.41733 1.51295 1.53772 Alpha virt. eigenvalues -- 1.60211 1.62797 1.67731 1.70948 1.73163 Alpha virt. eigenvalues -- 1.74656 1.81269 1.87015 1.87704 1.91423 Alpha virt. eigenvalues -- 1.96704 1.99945 2.10325 2.10962 2.11978 Alpha virt. eigenvalues -- 2.12868 2.17221 2.21452 2.24710 2.27018 Alpha virt. eigenvalues -- 2.27479 2.27672 2.28565 2.32969 2.33468 Alpha virt. eigenvalues -- 2.48592 2.56407 2.64413 2.72528 2.74971 Alpha virt. eigenvalues -- 2.77587 4.13751 4.25835 4.31282 4.32352 Alpha virt. eigenvalues -- 4.43244 4.68383 8.68786 74.09762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.166140 0.356312 -0.043949 -0.014917 0.000229 -0.000243 2 C 0.356312 5.049807 0.360057 -0.061107 0.006329 -0.008208 3 C -0.043949 0.360057 4.836435 0.387996 -0.030923 -0.031645 4 C -0.014917 -0.061107 0.387996 5.186065 0.365854 0.370936 5 H 0.000229 0.006329 -0.030923 0.365854 0.574523 -0.025895 6 H -0.000243 -0.008208 -0.031645 0.370936 -0.025895 0.536531 7 H -0.000273 -0.007462 -0.033259 0.367394 -0.027177 -0.028832 8 C 0.005631 -0.061958 0.395295 -0.061059 -0.005493 -0.004900 9 H -0.000168 0.005944 -0.030477 -0.005693 0.004339 -0.000123 10 H 0.000014 -0.005084 -0.032631 0.006163 -0.000024 -0.000006 11 H 0.000188 -0.009006 -0.030045 -0.005195 -0.000117 0.003313 12 C -0.010327 -0.053772 0.373717 -0.063240 -0.004635 0.005790 13 H 0.000301 0.005267 -0.026924 -0.005344 0.003952 -0.000035 14 H -0.000204 -0.007720 -0.032445 -0.005117 -0.000140 -0.000049 15 H -0.000784 -0.004283 -0.033117 0.006334 -0.000017 -0.000212 16 H -0.045568 0.366072 -0.042390 0.006548 -0.000141 0.000136 17 Br -0.063332 0.265531 -0.052172 -0.022593 0.000429 0.014971 18 H 0.368878 -0.030828 0.005306 0.000376 -0.000005 -0.000036 19 H 0.359832 -0.029646 -0.006269 -0.000239 -0.000034 0.000020 20 H 0.378753 -0.035178 -0.009313 0.001925 -0.000096 0.000667 7 8 9 10 11 12 1 C -0.000273 0.005631 -0.000168 0.000014 0.000188 -0.010327 2 C -0.007462 -0.061958 0.005944 -0.005084 -0.009006 -0.053772 3 C -0.033259 0.395295 -0.030477 -0.032631 -0.030045 0.373717 4 C 0.367394 -0.061059 -0.005693 0.006163 -0.005195 -0.063240 5 H -0.027177 -0.005493 0.004339 -0.000024 -0.000117 -0.004635 6 H -0.028832 -0.004900 -0.000123 -0.000006 0.003313 0.005790 7 H 0.578453 0.005878 -0.000032 -0.000232 -0.000005 -0.004822 8 C 0.005878 5.163097 0.365511 0.365256 0.370344 -0.059972 9 H -0.000032 0.365511 0.578706 -0.029196 -0.026261 -0.004586 10 H -0.000232 0.365256 -0.029196 0.583667 -0.027592 -0.005334 11 H -0.000005 0.370344 -0.026261 -0.027592 0.537300 0.005709 12 C -0.004822 -0.059972 -0.004586 -0.005334 0.005709 5.167396 13 H -0.000175 -0.005174 0.003992 -0.000230 -0.000051 0.369031 14 H 0.004085 0.005988 -0.000031 -0.000051 -0.000215 0.368338 15 H -0.000059 -0.005259 -0.000216 0.004687 -0.000053 0.366001 16 H -0.000111 -0.006409 -0.000108 0.005519 -0.000081 -0.004973 17 Br -0.000004 -0.021421 0.000440 0.000183 0.014552 0.005728 18 H -0.000032 -0.000146 0.000003 -0.000003 -0.000002 0.000315 19 H 0.000091 0.000006 -0.000007 -0.000012 -0.000014 0.000003 20 H 0.005276 0.000083 0.000000 0.000004 -0.000002 -0.000646 13 14 15 16 17 18 1 C 0.000301 -0.000204 -0.000784 -0.045568 -0.063332 0.368878 2 C 0.005267 -0.007720 -0.004283 0.366072 0.265531 -0.030828 3 C -0.026924 -0.032445 -0.033117 -0.042390 -0.052172 0.005306 4 C -0.005344 -0.005117 0.006334 0.006548 -0.022593 0.000376 5 H 0.003952 -0.000140 -0.000017 -0.000141 0.000429 -0.000005 6 H -0.000035 -0.000049 -0.000212 0.000136 0.014971 -0.000036 7 H -0.000175 0.004085 -0.000059 -0.000111 -0.000004 -0.000032 8 C -0.005174 0.005988 -0.005259 -0.006409 -0.021421 -0.000146 9 H 0.003992 -0.000031 -0.000216 -0.000108 0.000440 0.000003 10 H -0.000230 -0.000051 0.004687 0.005519 0.000183 -0.000003 11 H -0.000051 -0.000215 -0.000053 -0.000081 0.014552 -0.000002 12 C 0.369031 0.368338 0.366001 -0.004973 0.005728 0.000315 13 H 0.560595 -0.026513 -0.027970 -0.000134 -0.000169 -0.000003 14 H -0.026513 0.573801 -0.030970 -0.000191 -0.000022 -0.000051 15 H -0.027970 -0.030970 0.578791 0.005690 -0.000010 -0.000045 16 H -0.000134 -0.000191 0.005690 0.593582 -0.042870 -0.003159 17 Br -0.000169 -0.000022 -0.000010 -0.042870 35.040382 -0.000170 18 H -0.000003 -0.000051 -0.000045 -0.003159 -0.000170 0.551212 19 H 0.000033 0.004225 0.000694 -0.001390 0.005638 -0.026088 20 H -0.000059 0.000304 0.000090 0.005202 -0.000829 -0.025739 19 20 1 C 0.359832 0.378753 2 C -0.029646 -0.035178 3 C -0.006269 -0.009313 4 C -0.000239 0.001925 5 H -0.000034 -0.000096 6 H 0.000020 0.000667 7 H 0.000091 0.005276 8 C 0.000006 0.000083 9 H -0.000007 0.000000 10 H -0.000012 0.000004 11 H -0.000014 -0.000002 12 C 0.000003 -0.000646 13 H 0.000033 -0.000059 14 H 0.004225 0.000304 15 H 0.000694 0.000090 16 H -0.001390 0.005202 17 Br 0.005638 -0.000829 18 H -0.026088 -0.025739 19 H 0.566615 -0.029502 20 H -0.029502 0.540450 Mulliken charges: 1 1 C -0.456513 2 C -0.101067 3 C 0.076753 4 C -0.455089 5 H 0.139041 6 H 0.167818 7 H 0.141298 8 C -0.445296 9 H 0.137963 10 H 0.134902 11 H 0.167233 12 C -0.449719 13 H 0.149608 14 H 0.146980 15 H 0.140706 16 H 0.164776 17 Br -0.144263 18 H 0.160215 19 H 0.156044 20 H 0.168609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028355 2 C 0.063710 3 C 0.076753 4 C -0.006931 8 C -0.005199 12 C -0.012424 17 Br -0.144263 Electronic spatial extent (au): = 1240.3299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6798 Y= 0.6681 Z= -0.3211 Tot= 1.8360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6431 YY= -57.8729 ZZ= -58.0398 XY= -0.2591 XZ= 0.4264 YZ= -0.7594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1245 YY= 0.6457 ZZ= 0.4788 XY= -0.2591 XZ= 0.4264 YZ= -0.7594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.9823 YYY= -3.0258 ZZZ= -3.9150 XYY= 16.4741 XXY= -5.0069 XXZ= 2.7847 XZZ= 16.3922 YZZ= -0.8730 YYZ= 0.9865 XYZ= -0.3729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -840.4521 YYYY= -459.8930 ZZZZ= -250.7864 XXXY= -7.5692 XXXZ= -1.5238 YYYX= -11.3787 YYYZ= -4.0443 ZZZX= 4.1436 ZZZY= 0.3800 XXYY= -212.1476 XXZZ= -185.0129 YYZZ= -117.4257 XXYZ= -4.0963 YYXZ= -2.6249 ZZXY= -3.0143 N-N= 5.606591457174D+02 E-N=-7.801311076092D+03 KE= 2.790282927071D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.013891526 -0.001615476 0.008120822 2 6 0.024286214 0.018669577 -0.025115087 3 6 0.005932183 -0.005081521 0.010171748 4 6 0.000110974 0.006360532 0.004409760 5 1 0.003795799 -0.001919188 -0.000426429 6 1 0.002756779 -0.003544692 -0.001616691 7 1 0.006259561 -0.004635286 -0.000553925 8 6 0.002691051 -0.000681554 -0.008672140 9 1 0.002490191 0.000803624 0.004211120 10 1 -0.001317058 0.002744103 0.005213452 11 1 0.000545029 0.000649265 0.004720474 12 6 -0.006100923 -0.007530815 0.002038676 13 1 0.002971961 0.002431988 0.000281456 14 1 0.006327820 0.005057312 -0.000362244 15 1 0.000867766 0.006418305 -0.000410421 16 1 -0.005309041 -0.001467550 0.004085648 17 35 -0.024410386 -0.017895644 0.006816008 18 1 -0.001208172 -0.000193534 -0.004298127 19 1 -0.002950926 0.000601382 -0.003788128 20 1 -0.003847295 0.000829171 -0.004825972 ------------------------------------------------------------------- Cartesian Forces: Max 0.025115087 RMS 0.007785235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039561189 RMS 0.007754455 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.04556 0.04739 0.04739 0.04739 0.05255 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.08673 0.14387 Eigenvalues --- 0.14387 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.17771 Eigenvalues --- 0.23246 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-3.23723461D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.14602733 RMS(Int)= 0.00633441 Iteration 2 RMS(Cart)= 0.00767443 RMS(Int)= 0.00156223 Iteration 3 RMS(Cart)= 0.00003627 RMS(Int)= 0.00156204 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00156204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00479 0.00000 0.01342 0.01342 2.92359 R2 2.05980 0.00257 0.00000 0.00601 0.00601 2.06581 R3 2.05980 0.00036 0.00000 0.00084 0.00084 2.06064 R4 2.05980 -0.00088 0.00000 -0.00205 -0.00205 2.05775 R5 2.91018 0.03210 0.00000 0.08983 0.08983 3.00001 R6 2.05980 0.00266 0.00000 0.00622 0.00622 2.06602 R7 3.60938 0.02840 0.00000 0.12012 0.12012 3.72950 R8 2.91018 0.00854 0.00000 0.02389 0.02389 2.93407 R9 2.91018 0.00547 0.00000 0.01532 0.01532 2.92550 R10 2.91018 0.00661 0.00000 0.01850 0.01850 2.92868 R11 2.05980 0.00344 0.00000 0.00804 0.00804 2.06784 R12 2.05980 0.00105 0.00000 0.00245 0.00245 2.06225 R13 2.05980 0.00055 0.00000 0.00129 0.00129 2.06110 R14 2.05980 0.00375 0.00000 0.00876 0.00876 2.06856 R15 2.05980 0.00460 0.00000 0.01074 0.01074 2.07055 R16 2.05980 0.00079 0.00000 0.00184 0.00184 2.06164 R17 2.05980 0.00289 0.00000 0.00675 0.00675 2.06655 R18 2.05980 0.00036 0.00000 0.00084 0.00084 2.06064 R19 2.05980 0.00470 0.00000 0.01098 0.01098 2.07078 A1 1.91063 0.00245 0.00000 0.00660 0.00658 1.91721 A2 1.91063 0.00411 0.00000 0.02092 0.02052 1.93115 A3 1.91063 0.00680 0.00000 0.03420 0.03377 1.94440 A4 1.91063 -0.00459 0.00000 -0.02677 -0.02675 1.88388 A5 1.91063 -0.00555 0.00000 -0.02952 -0.02957 1.88106 A6 1.91063 -0.00322 0.00000 -0.00543 -0.00619 1.90445 A7 1.91063 0.03956 0.00000 0.16258 0.15918 2.06982 A8 1.91063 -0.00972 0.00000 -0.04628 -0.04592 1.86471 A9 1.91063 -0.01833 0.00000 -0.04659 -0.05715 1.85348 A10 1.91063 -0.01464 0.00000 -0.05484 -0.05190 1.85874 A11 1.91063 0.00300 0.00000 0.05605 0.05374 1.96438 A12 1.91063 0.00013 0.00000 -0.07092 -0.07328 1.83735 A13 1.91063 0.00909 0.00000 0.07829 0.07849 1.98913 A14 1.91063 -0.00217 0.00000 -0.01017 -0.01028 1.90036 A15 1.91063 -0.00047 0.00000 0.00374 0.00298 1.91361 A16 1.91063 -0.00247 0.00000 -0.01854 -0.01944 1.89119 A17 1.91063 -0.00242 0.00000 -0.01298 -0.01461 1.89602 A18 1.91063 -0.00156 0.00000 -0.04033 -0.04084 1.86979 A19 1.91063 0.00037 0.00000 -0.00252 -0.00245 1.90819 A20 1.91063 0.00521 0.00000 0.02660 0.02606 1.93669 A21 1.91063 0.00914 0.00000 0.04388 0.04335 1.95399 A22 1.91063 -0.00356 0.00000 -0.01978 -0.01972 1.89092 A23 1.91063 -0.00596 0.00000 -0.03262 -0.03254 1.87809 A24 1.91063 -0.00519 0.00000 -0.01557 -0.01661 1.89403 A25 1.91063 0.00259 0.00000 0.01108 0.01096 1.92159 A26 1.91063 0.00391 0.00000 0.01759 0.01741 1.92804 A27 1.91063 0.00562 0.00000 0.02734 0.02709 1.93772 A28 1.91063 -0.00389 0.00000 -0.02073 -0.02077 1.88986 A29 1.91063 -0.00387 0.00000 -0.01689 -0.01709 1.89355 A30 1.91063 -0.00436 0.00000 -0.01840 -0.01870 1.89193 A31 1.91063 0.00033 0.00000 -0.00255 -0.00250 1.90813 A32 1.91063 0.00994 0.00000 0.04855 0.04801 1.95864 A33 1.91063 0.00465 0.00000 0.02295 0.02242 1.93305 A34 1.91063 -0.00582 0.00000 -0.02975 -0.02975 1.88089 A35 1.91063 -0.00372 0.00000 -0.02244 -0.02236 1.88827 A36 1.91063 -0.00538 0.00000 -0.01676 -0.01777 1.89286 D1 3.14159 0.00557 0.00000 0.04599 0.04515 -3.09644 D2 -1.04720 0.00592 0.00000 0.05003 0.04848 -0.99871 D3 1.04720 -0.01111 0.00000 -0.09369 -0.09125 0.95595 D4 -1.04720 0.00396 0.00000 0.03005 0.02899 -1.01820 D5 1.04720 0.00431 0.00000 0.03410 0.03232 1.07952 D6 3.14159 -0.01271 0.00000 -0.10963 -0.10741 3.03418 D7 1.04720 0.00670 0.00000 0.05716 0.05649 1.10369 D8 3.14159 0.00704 0.00000 0.06120 0.05982 -3.08178 D9 -1.04720 -0.00998 0.00000 -0.08253 -0.07992 -1.12712 D10 -1.04720 -0.00044 0.00000 -0.02734 -0.03067 -1.07787 D11 3.14159 -0.00165 0.00000 -0.04634 -0.04962 3.09197 D12 1.04720 0.00187 0.00000 0.00700 0.00427 1.05147 D13 3.14159 -0.00380 0.00000 -0.03662 -0.03706 3.10453 D14 1.04720 -0.00501 0.00000 -0.05563 -0.05601 0.99118 D15 -1.04720 -0.00149 0.00000 -0.00229 -0.00212 -1.04931 D16 1.04720 0.00317 0.00000 0.04949 0.05259 1.09979 D17 -1.04720 0.00196 0.00000 0.03048 0.03364 -1.01356 D18 3.14159 0.00548 0.00000 0.08382 0.08754 -3.05405 D19 3.14159 0.00104 0.00000 0.01804 0.01808 -3.12351 D20 -1.04720 0.00008 0.00000 0.00857 0.00833 -1.03887 D21 1.04720 0.00251 0.00000 0.03266 0.03299 1.08019 D22 -1.04720 0.00243 0.00000 0.04217 0.04212 -1.00507 D23 1.04720 0.00148 0.00000 0.03270 0.03237 1.07957 D24 3.14159 0.00391 0.00000 0.05679 0.05703 -3.08456 D25 1.04720 -0.00247 0.00000 -0.02653 -0.02653 1.02067 D26 3.14159 -0.00343 0.00000 -0.03600 -0.03628 3.10531 D27 -1.04720 -0.00100 0.00000 -0.01191 -0.01162 -1.05882 D28 3.14159 0.00423 0.00000 0.04250 0.04232 -3.09927 D29 -1.04720 0.00344 0.00000 0.03467 0.03439 -1.01281 D30 1.04720 0.00395 0.00000 0.03966 0.03947 1.08667 D31 1.04720 -0.00406 0.00000 -0.03581 -0.03555 1.01165 D32 3.14159 -0.00485 0.00000 -0.04364 -0.04348 3.09811 D33 -1.04720 -0.00434 0.00000 -0.03865 -0.03840 -1.08559 D34 -1.04720 0.00138 0.00000 0.01614 0.01617 -1.03103 D35 1.04720 0.00059 0.00000 0.00832 0.00824 1.05543 D36 3.14159 0.00109 0.00000 0.01330 0.01332 -3.12827 D37 -3.14159 -0.00537 0.00000 -0.06259 -0.06239 3.07920 D38 -1.04720 -0.00621 0.00000 -0.07086 -0.07091 -1.11811 D39 1.04720 -0.00386 0.00000 -0.04760 -0.04710 1.00010 D40 -1.04720 0.00399 0.00000 0.02764 0.02728 -1.01992 D41 1.04720 0.00315 0.00000 0.01937 0.01876 1.06596 D42 3.14159 0.00550 0.00000 0.04263 0.04257 -3.09902 D43 1.04720 -0.00148 0.00000 -0.02772 -0.02762 1.01958 D44 3.14159 -0.00231 0.00000 -0.03599 -0.03613 3.10546 D45 -1.04720 0.00004 0.00000 -0.01273 -0.01232 -1.05952 Item Value Threshold Converged? Maximum Force 0.039561 0.000450 NO RMS Force 0.007754 0.000300 NO Maximum Displacement 0.578872 0.001800 NO RMS Displacement 0.145317 0.001200 NO Predicted change in Energy=-1.890591D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190075 0.020264 -0.067650 2 6 0 0.015725 -0.018885 1.465201 3 6 0 1.498336 -0.036508 2.032501 4 6 0 2.324622 -1.277678 1.599547 5 1 0 3.322382 -1.222087 2.045392 6 1 0 1.848915 -2.200288 1.936331 7 1 0 2.449235 -1.327266 0.517140 8 6 0 1.443357 -0.002746 3.579262 9 1 0 2.457064 0.029223 3.991089 10 1 0 0.904062 0.886482 3.924168 11 1 0 0.937885 -0.886061 3.972296 12 6 0 2.246657 1.240961 1.574317 13 1 0 3.245316 1.254816 2.019727 14 1 0 2.364808 1.283556 0.491128 15 1 0 1.713972 2.141219 1.900790 16 1 0 -0.461667 0.876674 1.871838 17 35 0 -1.066064 -1.530887 2.127434 18 1 0 -1.257404 0.074876 -0.297573 19 1 0 0.291558 0.898866 -0.497948 20 1 0 0.207505 -0.874059 -0.544988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547100 0.000000 3 C 2.695290 1.587538 0.000000 4 C 3.284494 2.633175 1.552642 0.000000 5 H 4.283192 3.566272 2.175524 1.094254 0.000000 6 H 3.619982 2.888090 2.194104 1.091297 1.771969 7 H 3.020558 2.921070 2.206033 1.090685 1.763236 8 C 3.996072 2.551009 1.548106 2.514229 2.714827 9 H 4.845698 3.513199 2.181639 2.728553 2.469877 10 H 4.228721 2.766831 2.187117 3.479288 3.718083 11 H 4.291257 2.808541 2.190582 2.776029 3.084104 12 C 3.181795 2.564406 1.549789 2.519972 2.728681 13 H 4.205136 3.515689 2.172469 2.727225 2.478234 14 H 2.904405 2.857160 2.206621 2.791081 3.100151 15 H 3.463899 2.782055 2.192337 3.486043 3.730914 16 H 2.137478 1.093290 2.168254 3.532531 4.330582 17 Br 2.826980 1.973567 2.969567 3.440861 4.400062 18 H 1.093178 2.176470 3.610507 4.273099 5.305284 19 H 1.090444 2.184561 2.955404 3.642826 4.489200 20 H 1.088915 2.192935 3.001864 3.040415 4.066159 6 7 8 9 10 6 H 0.000000 7 H 1.771060 0.000000 8 C 2.773606 3.484643 0.000000 9 H 3.092345 3.729403 1.094635 0.000000 10 H 3.791094 4.346963 1.095685 1.775159 0.000000 11 H 2.588885 3.796965 1.090973 1.773697 1.773519 12 C 3.483022 2.784682 2.492370 2.711710 2.729473 13 H 3.727550 3.091708 2.694563 2.451467 3.040401 14 H 3.806826 2.612317 3.469902 3.719085 3.751961 15 H 4.343748 3.805981 2.736254 3.063016 2.514831 16 H 3.848459 3.894343 2.705141 3.705184 2.465232 17 Br 2.996952 3.871929 3.277226 4.280138 3.599073 18 H 4.451507 4.045853 4.725462 5.673798 4.811834 19 H 4.237432 3.262152 4.331650 5.059363 4.464351 20 H 3.257307 2.521679 4.392716 5.143193 4.853664 11 12 13 14 15 11 H 0.000000 12 C 3.462284 0.000000 13 H 3.704068 1.093573 0.000000 14 H 4.343027 1.090446 1.764295 0.000000 15 H 3.749383 1.095812 1.773379 1.773787 0.000000 16 H 3.078620 2.748862 3.729153 3.171888 2.516608 17 Br 2.799130 4.354676 5.134173 4.729637 4.611326 18 H 4.896374 4.140311 5.199676 3.899151 4.234578 19 H 4.856623 2.869447 3.897444 2.329082 3.052973 20 H 4.575965 3.622555 4.509786 3.222235 4.164514 16 17 18 19 20 16 H 0.000000 17 Br 2.495390 0.000000 18 H 2.445900 2.914746 0.000000 19 H 2.486710 3.826156 1.765898 0.000000 20 H 3.058416 3.032366 1.762853 1.775540 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072414 2.097739 0.017391 2 6 0 -0.067403 0.632593 -0.459384 3 6 0 -1.338428 -0.198758 0.002814 4 6 0 -1.445087 -0.385235 1.540523 5 1 0 -2.333124 -0.981061 1.772416 6 1 0 -0.569959 -0.906404 1.932267 7 1 0 -1.542334 0.568225 2.061149 8 6 0 -1.287895 -1.598882 -0.655769 9 1 0 -2.178481 -2.174593 -0.384401 10 1 0 -1.256780 -1.508008 -1.747236 11 1 0 -0.405724 -2.152540 -0.331026 12 6 0 -2.627864 0.497024 -0.502248 13 1 0 -3.495971 -0.112558 -0.236349 14 1 0 -2.765268 1.483383 -0.058077 15 1 0 -2.608193 0.607190 -1.592330 16 1 0 -0.092383 0.656128 -1.552135 17 35 0 1.630485 -0.261078 0.002676 18 1 0 0.968871 2.546103 -0.418927 19 1 0 -0.787197 2.688977 -0.299744 20 1 0 0.165164 2.155994 1.100784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6026940 1.1058470 0.9524251 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.8133739254 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 146 RedAO= T EigKep= 7.39D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379251/Gau-3867.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998928 -0.031402 0.014700 0.030670 Ang= -5.31 deg. 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 canonical form, NReq=59256108. 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) = -2808.18902005 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.003521728 -0.002439984 0.010301109 2 6 0.015116315 0.012814984 -0.011000082 3 6 -0.002042703 -0.005681316 0.000573935 4 6 -0.007749003 0.005991954 0.001411648 5 1 0.000666632 -0.000325025 0.000412443 6 1 -0.001203600 -0.002020096 0.000058451 7 1 -0.000178111 -0.000318767 -0.003728037 8 6 -0.001784921 -0.000027381 -0.004965510 9 1 0.000494868 0.000458983 0.000462840 10 1 -0.000259139 0.000354809 0.001624644 11 1 -0.000665939 -0.000728127 0.001479126 12 6 -0.007824876 -0.003024536 -0.000255821 13 1 0.000720063 0.000586014 0.000677716 14 1 0.000547543 0.000466848 -0.003280242 15 1 0.000627839 0.001582667 -0.000429182 16 1 -0.002320378 -0.002489432 0.004148259 17 35 -0.002245685 -0.005580356 0.004722223 18 1 -0.000023626 0.000067431 0.000836795 19 1 0.002605516 0.002690676 -0.001139887 20 1 0.001997478 -0.002379347 -0.001910428 ------------------------------------------------------------------- Cartesian Forces: Max 0.015116315 RMS 0.004144157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019506661 RMS 0.003178225 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.81D-03 DEPred=-1.89D-02 R= 4.66D-01 Trust test= 4.66D-01 RLast= 4.28D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.03644 0.04123 0.04674 0.05195 0.05322 Eigenvalues --- 0.05342 0.05392 0.05474 0.05571 0.05606 Eigenvalues --- 0.05620 0.05624 0.06301 0.10264 0.14282 Eigenvalues --- 0.14471 0.15509 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16137 0.17004 0.18486 Eigenvalues --- 0.24777 0.28438 0.28519 0.28519 0.28519 Eigenvalues --- 0.34057 0.34690 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38806 RFO step: Lambda=-2.41015873D-03 EMin= 2.36725473D-03 Quartic linear search produced a step of -0.25174. Iteration 1 RMS(Cart)= 0.05282667 RMS(Int)= 0.00080859 Iteration 2 RMS(Cart)= 0.00113242 RMS(Int)= 0.00031671 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00031671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92359 -0.00916 -0.00338 -0.01896 -0.02234 2.90126 R2 2.06581 -0.00014 -0.00151 0.00188 0.00036 2.06617 R3 2.06064 0.00376 -0.00021 0.00832 0.00811 2.06875 R4 2.05775 0.00352 0.00052 0.00675 0.00726 2.06502 R5 3.00001 -0.01951 -0.02261 -0.01838 -0.04100 2.95901 R6 2.06602 0.00052 -0.00156 0.00337 0.00180 2.06782 R7 3.72950 0.00709 -0.03024 0.07077 0.04053 3.77003 R8 2.93407 -0.00665 -0.00601 -0.00868 -0.01469 2.91938 R9 2.92550 -0.00132 -0.00386 0.00207 -0.00179 2.92371 R10 2.92868 -0.00221 -0.00466 0.00091 -0.00374 2.92493 R11 2.06784 0.00076 -0.00202 0.00454 0.00251 2.07036 R12 2.06225 0.00225 -0.00062 0.00568 0.00507 2.06732 R13 2.06110 0.00370 -0.00033 0.00835 0.00802 2.06912 R14 2.06856 0.00065 -0.00221 0.00457 0.00237 2.07093 R15 2.07055 0.00092 -0.00270 0.00588 0.00317 2.07372 R16 2.06164 0.00143 -0.00046 0.00371 0.00324 2.06488 R17 2.06655 0.00094 -0.00170 0.00446 0.00276 2.06931 R18 2.06064 0.00334 -0.00021 0.00742 0.00721 2.06785 R19 2.07078 0.00087 -0.00276 0.00584 0.00307 2.07386 A1 1.91721 -0.00095 -0.00166 -0.00008 -0.00174 1.91548 A2 1.93115 -0.00079 -0.00517 0.00172 -0.00334 1.92781 A3 1.94440 0.00069 -0.00850 0.01399 0.00560 1.95000 A4 1.88388 0.00094 0.00674 -0.00369 0.00304 1.88692 A5 1.88106 0.00054 0.00744 -0.00456 0.00289 1.88395 A6 1.90445 -0.00039 0.00156 -0.00813 -0.00638 1.89807 A7 2.06982 -0.01121 -0.04007 0.01433 -0.02516 2.04466 A8 1.86471 0.00508 0.01156 0.02566 0.03725 1.90196 A9 1.85348 0.00745 0.01439 -0.00631 0.01006 1.86354 A10 1.85874 0.00356 0.01306 0.00180 0.01441 1.87315 A11 1.96438 -0.00116 -0.01353 -0.00906 -0.02226 1.94212 A12 1.83735 -0.00282 0.01845 -0.03006 -0.01116 1.82620 A13 1.98913 -0.00350 -0.01976 -0.01597 -0.03586 1.95327 A14 1.90036 0.00195 0.00259 0.00598 0.00909 1.90945 A15 1.91361 -0.00248 -0.00075 -0.02874 -0.02947 1.88415 A16 1.89119 0.00094 0.00489 0.01619 0.02100 1.91219 A17 1.89602 0.00276 0.00368 0.01004 0.01284 1.90887 A18 1.86979 0.00060 0.01028 0.01495 0.02510 1.89489 A19 1.90819 0.00059 0.00062 0.00404 0.00462 1.91281 A20 1.93669 0.00011 -0.00656 0.00804 0.00160 1.93830 A21 1.95399 -0.00047 -0.01091 0.01148 0.00069 1.95468 A22 1.89092 -0.00012 0.00496 -0.00538 -0.00044 1.89047 A23 1.87809 0.00020 0.00819 -0.00780 0.00036 1.87846 A24 1.89403 -0.00030 0.00418 -0.01144 -0.00700 1.88702 A25 1.92159 -0.00024 -0.00276 0.00204 -0.00069 1.92091 A26 1.92804 0.00171 -0.00438 0.01374 0.00938 1.93742 A27 1.93772 0.00120 -0.00682 0.01520 0.00842 1.94613 A28 1.88986 -0.00095 0.00523 -0.01251 -0.00726 1.88260 A29 1.89355 -0.00047 0.00430 -0.00806 -0.00371 1.88983 A30 1.89193 -0.00135 0.00471 -0.01166 -0.00693 1.88501 A31 1.90813 0.00005 0.00063 -0.00080 -0.00019 1.90794 A32 1.95864 0.00013 -0.01208 0.01672 0.00475 1.96339 A33 1.93305 0.00204 -0.00564 0.01713 0.01159 1.94464 A34 1.88089 -0.00018 0.00749 -0.01134 -0.00386 1.87703 A35 1.88827 -0.00109 0.00563 -0.01249 -0.00688 1.88139 A36 1.89286 -0.00106 0.00447 -0.01106 -0.00637 1.88649 D1 -3.09644 -0.00150 -0.01137 -0.00614 -0.01733 -3.11376 D2 -0.99871 -0.00017 -0.01221 0.02651 0.01458 -0.98414 D3 0.95595 0.00216 0.02297 0.00086 0.02337 0.97932 D4 -1.01820 -0.00142 -0.00730 -0.00968 -0.01674 -1.03495 D5 1.07952 -0.00009 -0.00814 0.02297 0.01516 1.09468 D6 3.03418 0.00223 0.02704 -0.00268 0.02395 3.05813 D7 1.10369 -0.00198 -0.01422 -0.00928 -0.02336 1.08032 D8 -3.08178 -0.00066 -0.01506 0.02337 0.00854 -3.07324 D9 -1.12712 0.00167 0.02012 -0.00228 0.01734 -1.10978 D10 -1.07787 0.00084 0.00772 -0.01829 -0.01028 -1.08815 D11 3.09197 0.00056 0.01249 -0.03272 -0.01962 3.07235 D12 1.05147 0.00013 -0.00108 -0.03790 -0.03812 1.01335 D13 3.10453 -0.00130 0.00933 -0.06305 -0.05398 3.05055 D14 0.99118 -0.00158 0.01410 -0.07749 -0.06331 0.92787 D15 -1.04931 -0.00201 0.00053 -0.08266 -0.08181 -1.13113 D16 1.09979 0.00057 -0.01324 -0.02333 -0.03750 1.06229 D17 -1.01356 0.00029 -0.00847 -0.03777 -0.04684 -1.06039 D18 -3.05405 -0.00014 -0.02204 -0.04294 -0.06534 -3.11939 D19 -3.12351 -0.00138 -0.00455 -0.01957 -0.02415 3.13552 D20 -1.03887 -0.00109 -0.00210 -0.01868 -0.02073 -1.05960 D21 1.08019 -0.00172 -0.00830 -0.01969 -0.02810 1.05209 D22 -1.00507 -0.00052 -0.01060 -0.01076 -0.02149 -1.02656 D23 1.07957 -0.00023 -0.00815 -0.00987 -0.01807 1.06151 D24 -3.08456 -0.00086 -0.01436 -0.01088 -0.02543 -3.10999 D25 1.02067 0.00217 0.00668 0.02099 0.02782 1.04848 D26 3.10531 0.00246 0.00913 0.02188 0.03124 3.13655 D27 -1.05882 0.00183 0.00293 0.02087 0.02387 -1.03495 D28 -3.09927 -0.00015 -0.01065 0.01276 0.00213 -3.09714 D29 -1.01281 -0.00040 -0.00866 0.00722 -0.00139 -1.01420 D30 1.08667 -0.00018 -0.00994 0.01167 0.00178 1.08845 D31 1.01165 0.00232 0.00895 0.01825 0.02714 1.03879 D32 3.09811 0.00207 0.01095 0.01272 0.02361 3.12172 D33 -1.08559 0.00230 0.00967 0.01717 0.02678 -1.05881 D34 -1.03103 -0.00171 -0.00407 -0.00978 -0.01384 -1.04487 D35 1.05543 -0.00197 -0.00207 -0.01531 -0.01737 1.03807 D36 -3.12827 -0.00174 -0.00335 -0.01087 -0.01419 3.14072 D37 3.07920 0.00171 0.01571 0.01083 0.02650 3.10570 D38 -1.11811 0.00160 0.01785 0.00669 0.02455 -1.09356 D39 1.00010 0.00178 0.01186 0.01623 0.02799 1.02809 D40 -1.01992 -0.00246 -0.00687 -0.02148 -0.02844 -1.04836 D41 1.06596 -0.00256 -0.00472 -0.02563 -0.03039 1.03557 D42 -3.09902 -0.00239 -0.01072 -0.01608 -0.02695 -3.12597 D43 1.01958 0.00039 0.00695 0.01070 0.01780 1.03738 D44 3.10546 0.00028 0.00910 0.00656 0.01585 3.12131 D45 -1.05952 0.00046 0.00310 0.01611 0.01929 -1.04023 Item Value Threshold Converged? Maximum Force 0.019507 0.000450 NO RMS Force 0.003178 0.000300 NO Maximum Displacement 0.198904 0.001800 NO RMS Displacement 0.053300 0.001200 NO Predicted change in Energy=-1.779911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124369 0.039092 -0.045149 2 6 0 0.032598 -0.017180 1.481047 3 6 0 1.491648 -0.033704 2.049169 4 6 0 2.274339 -1.284629 1.591788 5 1 0 3.288770 -1.254597 2.004502 6 1 0 1.788661 -2.201100 1.939618 7 1 0 2.361342 -1.338031 0.501628 8 6 0 1.441869 0.009674 3.594920 9 1 0 2.458389 0.044270 4.002918 10 1 0 0.907517 0.901374 3.946408 11 1 0 0.937990 -0.869243 4.004288 12 6 0 2.215000 1.237790 1.543429 13 1 0 3.227958 1.267491 1.958311 14 1 0 2.304219 1.262980 0.453101 15 1 0 1.694466 2.149243 1.863846 16 1 0 -0.479555 0.842734 1.923327 17 35 0 -1.006595 -1.600279 2.108704 18 1 0 -1.185500 0.074110 -0.306365 19 1 0 0.354681 0.938074 -0.446135 20 1 0 0.312761 -0.837597 -0.529355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535278 0.000000 3 C 2.646314 1.565842 0.000000 4 C 3.191489 2.577614 1.544867 0.000000 5 H 4.186194 3.522480 2.173067 1.095585 0.000000 6 H 3.552104 2.839638 2.190392 1.093978 1.774938 7 H 2.893819 2.850781 2.202843 1.094929 1.767969 8 C 3.962836 2.540713 1.547161 2.526017 2.745697 9 H 4.801823 3.499724 2.181239 2.759238 2.523936 10 H 4.211988 2.772586 2.194334 3.491569 3.753609 11 H 4.283879 2.812915 2.197079 2.789002 3.110275 12 C 3.071335 2.518277 1.547807 2.523580 2.752738 13 H 4.094009 3.476849 2.171666 2.749008 2.523244 14 H 2.764814 2.802810 2.211129 2.790665 3.116790 15 H 3.377152 2.757124 2.200168 3.493100 3.761346 16 H 2.155666 1.094242 2.160932 3.495644 4.313429 17 Br 2.846918 1.995013 2.949393 3.336370 4.310512 18 H 1.093370 2.164934 3.567532 4.173685 5.208135 19 H 1.094736 2.174920 2.909224 3.574720 4.407074 20 H 1.092759 2.189359 2.946999 2.923504 3.930770 6 7 8 9 10 6 H 0.000000 7 H 1.772193 0.000000 8 C 2.783488 3.497169 0.000000 9 H 3.122087 3.765529 1.095889 0.000000 10 H 3.798548 4.358332 1.097363 1.772858 0.000000 11 H 2.600066 3.809767 1.092690 1.773731 1.771825 12 C 3.487792 2.782376 2.512890 2.744597 2.756266 13 H 3.755402 3.108326 2.729598 2.503781 3.077502 14 H 3.804652 2.602090 3.490766 3.756357 3.779514 15 H 4.352022 3.802820 2.763726 3.096792 2.552163 16 H 3.796050 3.853266 2.679568 3.686971 2.453623 17 Br 2.864093 3.740918 3.285691 4.277698 3.646814 18 H 4.366538 3.902189 4.703960 5.643468 4.811566 19 H 4.195536 3.178929 4.286493 5.001853 4.427348 20 H 3.183277 2.347348 4.359174 5.091454 4.838410 11 12 13 14 15 11 H 0.000000 12 C 3.482265 0.000000 13 H 3.741070 1.095031 0.000000 14 H 4.361638 1.094261 1.766060 0.000000 15 H 3.776905 1.097438 1.771442 1.774108 0.000000 16 H 3.044782 2.749731 3.731929 3.176093 2.537099 17 Br 2.812306 4.330456 5.116459 4.679825 4.627592 18 H 4.897025 4.042188 5.102109 3.764085 4.160552 19 H 4.838688 2.740251 3.761062 2.171379 2.932228 20 H 4.576662 3.496023 4.372442 3.056722 4.069120 16 17 18 19 20 16 H 0.000000 17 Br 2.506082 0.000000 18 H 2.461842 2.944171 0.000000 19 H 2.513840 3.850131 1.771476 0.000000 20 H 3.076838 3.046595 1.767971 1.778114 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040384 2.078047 -0.011571 2 6 0 -0.109597 0.620998 -0.490419 3 6 0 -1.321409 -0.237475 0.005966 4 6 0 -1.324713 -0.395893 1.542686 5 1 0 -2.189038 -0.995726 1.848382 6 1 0 -0.417131 -0.899841 1.887820 7 1 0 -1.393565 0.569689 2.054330 8 6 0 -1.268696 -1.633649 -0.658584 9 1 0 -2.137326 -2.228153 -0.353595 10 1 0 -1.285707 -1.549473 -1.752581 11 1 0 -0.364443 -2.178002 -0.375778 12 6 0 -2.622938 0.471766 -0.439796 13 1 0 -3.485793 -0.129832 -0.135405 14 1 0 -2.735645 1.462229 0.011522 15 1 0 -2.662858 0.587723 -1.530361 16 1 0 -0.126404 0.606452 -1.584435 17 35 0 1.627962 -0.228783 -0.001706 18 1 0 0.831975 2.570040 -0.450196 19 1 0 -0.934187 2.626762 -0.325379 20 1 0 0.047870 2.142769 1.075694 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6181143 1.1247839 0.9675505 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.1074072266 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379251/Gau-3867.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.002726 -0.008584 -0.011497 Ang= 1.67 deg. 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 canonical form, NReq=59256108. 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) = -2808.19135929 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000088854 -0.001012341 0.004852224 2 6 0.008690117 0.006833581 -0.004789322 3 6 -0.004190066 -0.003992798 -0.001882768 4 6 -0.001217037 0.002461327 0.001656344 5 1 0.000379432 -0.000536318 -0.000136658 6 1 -0.000131340 0.000123765 -0.000166007 7 1 0.000031201 0.000307116 -0.000493842 8 6 0.001129548 0.000741714 -0.003138966 9 1 0.000103074 0.000234282 0.000224103 10 1 0.000105844 -0.000055985 -0.000010045 11 1 -0.000193211 -0.000294832 -0.000176929 12 6 -0.001386380 -0.000837320 0.001371949 13 1 0.000390404 0.000747569 0.000425084 14 1 0.000619157 -0.000479327 0.000161618 15 1 0.000139122 -0.000019036 -0.000210752 16 1 -0.002488949 -0.002582136 0.001064324 17 35 -0.002537359 -0.001646092 0.002104227 18 1 0.000218650 -0.000016659 -0.000292061 19 1 -0.000041020 0.000344669 -0.000331457 20 1 0.000467666 -0.000321179 -0.000231067 ------------------------------------------------------------------- Cartesian Forces: Max 0.008690117 RMS 0.002098737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004762685 RMS 0.000972604 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.34D-03 DEPred=-1.78D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8246D-01 Trust test= 1.31D+00 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00238 0.00263 Eigenvalues --- 0.03297 0.04413 0.04733 0.05125 0.05258 Eigenvalues --- 0.05351 0.05381 0.05409 0.05541 0.05575 Eigenvalues --- 0.05590 0.05619 0.06154 0.10284 0.14114 Eigenvalues --- 0.14677 0.15293 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16096 0.16484 0.16554 0.17886 Eigenvalues --- 0.24411 0.27621 0.28519 0.28519 0.28595 Eigenvalues --- 0.30742 0.34693 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34826 0.35597 RFO step: Lambda=-1.24706842D-03 EMin= 2.35804255D-03 Quartic linear search produced a step of 0.12379. Iteration 1 RMS(Cart)= 0.06009319 RMS(Int)= 0.00147033 Iteration 2 RMS(Cart)= 0.00201391 RMS(Int)= 0.00006929 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00006928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90126 -0.00409 -0.00277 -0.01854 -0.02131 2.87995 R2 2.06617 -0.00014 0.00005 -0.00028 -0.00024 2.06593 R3 2.06875 0.00038 0.00100 0.00204 0.00305 2.07180 R4 2.06502 0.00054 0.00090 0.00245 0.00335 2.06836 R5 2.95901 -0.00476 -0.00508 -0.02132 -0.02639 2.93262 R6 2.06782 -0.00043 0.00022 -0.00114 -0.00092 2.06690 R7 3.77003 0.00329 0.00502 0.02720 0.03222 3.80225 R8 2.91938 -0.00263 -0.00182 -0.01163 -0.01344 2.90593 R9 2.92371 -0.00312 -0.00022 -0.01265 -0.01287 2.91084 R10 2.92493 -0.00116 -0.00046 -0.00469 -0.00515 2.91978 R11 2.07036 0.00029 0.00031 0.00138 0.00170 2.07205 R12 2.06732 -0.00010 0.00063 0.00018 0.00080 2.06812 R13 2.06912 0.00049 0.00099 0.00241 0.00340 2.07252 R14 2.07093 0.00019 0.00029 0.00108 0.00138 2.07231 R15 2.07372 -0.00011 0.00039 0.00019 0.00058 2.07430 R16 2.06488 0.00026 0.00040 0.00121 0.00161 2.06649 R17 2.06931 0.00054 0.00034 0.00222 0.00256 2.07187 R18 2.06785 -0.00012 0.00089 0.00029 0.00118 2.06904 R19 2.07386 -0.00014 0.00038 0.00007 0.00045 2.07431 A1 1.91548 0.00045 -0.00022 0.00391 0.00369 1.91916 A2 1.92781 0.00024 -0.00041 0.00131 0.00090 1.92871 A3 1.95000 -0.00018 0.00069 -0.00056 0.00013 1.95012 A4 1.88692 -0.00033 0.00038 -0.00205 -0.00168 1.88524 A5 1.88395 -0.00008 0.00036 0.00000 0.00035 1.88430 A6 1.89807 -0.00011 -0.00079 -0.00274 -0.00353 1.89454 A7 2.04466 -0.00116 -0.00311 0.00083 -0.00259 2.04207 A8 1.90196 0.00063 0.00461 0.01879 0.02305 1.92501 A9 1.86354 0.00091 0.00125 -0.00070 0.00048 1.86402 A10 1.87315 0.00149 0.00178 0.02313 0.02461 1.89776 A11 1.94212 -0.00006 -0.00276 -0.00796 -0.01068 1.93144 A12 1.82620 -0.00194 -0.00138 -0.03870 -0.03989 1.78631 A13 1.95327 -0.00020 -0.00444 0.00008 -0.00438 1.94888 A14 1.90945 0.00019 0.00113 0.00271 0.00390 1.91334 A15 1.88415 0.00036 -0.00365 0.00133 -0.00233 1.88182 A16 1.91219 0.00028 0.00260 0.00282 0.00539 1.91758 A17 1.90887 0.00018 0.00159 0.00179 0.00323 1.91209 A18 1.89489 -0.00083 0.00311 -0.00912 -0.00604 1.88885 A19 1.91281 0.00102 0.00057 0.00916 0.00973 1.92254 A20 1.93830 -0.00017 0.00020 -0.00099 -0.00081 1.93749 A21 1.95468 -0.00060 0.00009 -0.00484 -0.00476 1.94992 A22 1.89047 -0.00024 -0.00005 0.00016 0.00009 1.89057 A23 1.87846 -0.00022 0.00005 -0.00166 -0.00161 1.87685 A24 1.88702 0.00021 -0.00087 -0.00185 -0.00273 1.88429 A25 1.92091 0.00031 -0.00008 0.00276 0.00267 1.92358 A26 1.93742 0.00004 0.00116 0.00105 0.00220 1.93962 A27 1.94613 -0.00045 0.00104 -0.00221 -0.00117 1.94496 A28 1.88260 -0.00019 -0.00090 -0.00224 -0.00314 1.87946 A29 1.88983 0.00013 -0.00046 0.00103 0.00057 1.89040 A30 1.88501 0.00016 -0.00086 -0.00045 -0.00131 1.88369 A31 1.90794 0.00066 -0.00002 0.00437 0.00434 1.91228 A32 1.96339 -0.00030 0.00059 -0.00087 -0.00029 1.96310 A33 1.94464 0.00021 0.00143 0.00311 0.00454 1.94918 A34 1.87703 -0.00026 -0.00048 -0.00315 -0.00363 1.87340 A35 1.88139 -0.00050 -0.00085 -0.00495 -0.00581 1.87558 A36 1.88649 0.00015 -0.00079 0.00103 0.00023 1.88671 D1 -3.11376 -0.00069 -0.00214 -0.05333 -0.05554 3.11388 D2 -0.98414 0.00097 0.00180 -0.00636 -0.00449 -0.98863 D3 0.97932 -0.00053 0.00289 -0.04266 -0.03977 0.93955 D4 -1.03495 -0.00067 -0.00207 -0.05260 -0.05474 -1.08968 D5 1.09468 0.00099 0.00188 -0.00563 -0.00369 1.09099 D6 3.05813 -0.00050 0.00297 -0.04193 -0.03897 3.01916 D7 1.08032 -0.00077 -0.00289 -0.05556 -0.05852 1.02181 D8 -3.07324 0.00089 0.00106 -0.00859 -0.00747 -3.08071 D9 -1.10978 -0.00060 0.00215 -0.04489 -0.04275 -1.15253 D10 -1.08815 0.00052 -0.00127 0.09884 0.09754 -0.99061 D11 3.07235 0.00017 -0.00243 0.09334 0.09094 -3.11989 D12 1.01335 0.00085 -0.00472 0.10198 0.09735 1.11070 D13 3.05055 -0.00071 -0.00668 0.05456 0.04773 3.09828 D14 0.92787 -0.00106 -0.00784 0.04906 0.04113 0.96900 D15 -1.13113 -0.00038 -0.01013 0.05770 0.04753 -1.08359 D16 1.06229 0.00079 -0.00464 0.09164 0.08701 1.14930 D17 -1.06039 0.00044 -0.00580 0.08614 0.08041 -0.97998 D18 -3.11939 0.00113 -0.00809 0.09478 0.08682 -3.03257 D19 3.13552 0.00005 -0.00299 0.01845 0.01546 -3.13220 D20 -1.05960 0.00030 -0.00257 0.02395 0.02138 -1.03821 D21 1.05209 0.00004 -0.00348 0.01753 0.01406 1.06615 D22 -1.02656 0.00035 -0.00266 0.02389 0.02120 -1.00536 D23 1.06151 0.00060 -0.00224 0.02938 0.02712 1.08863 D24 -3.10999 0.00034 -0.00315 0.02297 0.01980 -3.09019 D25 1.04848 -0.00038 0.00344 0.01555 0.01901 1.06749 D26 3.13655 -0.00014 0.00387 0.02105 0.02494 -3.12170 D27 -1.03495 -0.00040 0.00295 0.01463 0.01762 -1.01734 D28 -3.09714 0.00006 0.00026 0.00802 0.00829 -3.08885 D29 -1.01420 0.00005 -0.00017 0.00767 0.00751 -1.00669 D30 1.08845 -0.00002 0.00022 0.00632 0.00655 1.09500 D31 1.03879 0.00000 0.00336 0.00431 0.00766 1.04644 D32 3.12172 -0.00001 0.00292 0.00396 0.00687 3.12860 D33 -1.05881 -0.00008 0.00332 0.00261 0.00592 -1.05289 D34 -1.04487 0.00012 -0.00171 0.00592 0.00421 -1.04066 D35 1.03807 0.00011 -0.00215 0.00558 0.00343 1.04150 D36 3.14072 0.00004 -0.00176 0.00423 0.00248 -3.13999 D37 3.10570 -0.00035 0.00328 -0.09151 -0.08821 3.01749 D38 -1.09356 -0.00042 0.00304 -0.09308 -0.09003 -1.18359 D39 1.02809 -0.00028 0.00347 -0.09011 -0.08663 0.94146 D40 -1.04836 -0.00026 -0.00352 -0.08951 -0.09305 -1.14141 D41 1.03557 -0.00033 -0.00376 -0.09108 -0.09487 0.94070 D42 -3.12597 -0.00020 -0.00334 -0.08811 -0.09147 3.06575 D43 1.03738 -0.00032 0.00220 -0.09046 -0.08824 0.94914 D44 3.12131 -0.00039 0.00196 -0.09203 -0.09006 3.03125 D45 -1.04023 -0.00025 0.00239 -0.08906 -0.08666 -1.12689 Item Value Threshold Converged? Maximum Force 0.004763 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.192216 0.001800 NO RMS Displacement 0.060232 0.001200 NO Predicted change in Energy=-7.207642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110258 -0.011250 -0.034034 2 6 0 0.044227 0.021328 1.481769 3 6 0 1.490147 -0.021589 2.043724 4 6 0 2.254582 -1.261077 1.549770 5 1 0 3.267921 -1.271649 1.968465 6 1 0 1.747174 -2.181906 1.853631 7 1 0 2.348391 -1.271365 0.457109 8 6 0 1.447313 -0.012102 3.583450 9 1 0 2.465233 0.012026 3.990666 10 1 0 0.916824 0.872391 3.959135 11 1 0 0.941679 -0.899284 3.974699 12 6 0 2.218634 1.256987 1.572740 13 1 0 3.200536 1.319439 2.056510 14 1 0 2.386588 1.268620 0.490873 15 1 0 1.660972 2.163584 1.841056 16 1 0 -0.468137 0.894056 1.896652 17 35 0 -1.046293 -1.504528 2.210420 18 1 0 -1.170295 -0.004595 -0.301357 19 1 0 0.359201 0.869908 -0.486968 20 1 0 0.341749 -0.908520 -0.468311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524003 0.000000 3 C 2.622686 1.551876 0.000000 4 C 3.108532 2.556337 1.537753 0.000000 5 H 4.124403 3.507260 2.174580 1.096482 0.000000 6 H 3.424190 2.809368 2.183842 1.094404 1.776071 7 H 2.806076 2.833753 2.194509 1.096729 1.769105 8 C 3.938555 2.527219 1.540351 2.519420 2.740301 9 H 4.778274 3.486535 2.177730 2.761003 2.526149 10 H 4.216766 2.760992 2.190136 3.485157 3.753310 11 H 4.238527 2.804933 2.190851 2.781167 3.094355 12 C 3.100626 2.502634 1.545081 2.518425 2.766153 13 H 4.135513 3.460883 2.173466 2.794759 2.593459 14 H 2.854441 2.832714 2.208980 2.745552 3.068060 15 H 3.373888 2.707806 2.201189 3.487911 3.794646 16 H 2.162222 1.093755 2.166774 3.489717 4.318977 17 Br 2.853702 2.012064 2.942859 3.375130 4.327265 18 H 1.093245 2.157608 3.546497 4.090868 5.143470 19 H 1.096349 2.166846 2.911736 3.504550 4.367616 20 H 1.094531 2.180813 2.900997 2.802834 3.825209 6 7 8 9 10 6 H 0.000000 7 H 1.772235 0.000000 8 C 2.791100 3.488796 0.000000 9 H 3.145769 3.761219 1.096617 0.000000 10 H 3.801494 4.348478 1.097673 1.771664 0.000000 11 H 2.606314 3.806668 1.093541 1.775375 1.771917 12 C 3.482407 2.766592 2.499696 2.730770 2.745452 13 H 3.796425 3.161725 2.679243 2.447644 3.005857 14 H 3.764583 2.540497 3.476568 3.719377 3.787617 15 H 4.346362 3.766527 2.795567 3.145927 2.589825 16 H 3.790909 3.833296 2.708387 3.710462 2.484436 17 Br 2.896480 3.827838 3.214127 4.219007 3.544231 18 H 4.230400 3.815905 4.684405 5.624838 4.824620 19 H 4.088819 3.071353 4.304676 5.022006 4.480935 20 H 2.998023 2.239346 4.294485 5.023849 4.806727 11 12 13 14 15 11 H 0.000000 12 C 3.471242 0.000000 13 H 3.701975 1.096388 0.000000 14 H 4.350243 1.094888 1.765308 0.000000 15 H 3.801443 1.097678 1.768970 1.774957 0.000000 16 H 3.085762 2.730453 3.696711 3.204055 2.479496 17 Br 2.725992 4.323465 5.102356 4.736229 4.573921 18 H 4.852376 4.072919 5.139725 3.860068 4.160169 19 H 4.834852 2.801734 3.839862 2.285922 2.964439 20 H 4.483340 3.518238 4.417147 3.137091 4.063415 16 17 18 19 20 16 H 0.000000 17 Br 2.487150 0.000000 18 H 2.476256 2.928173 0.000000 19 H 2.523235 3.858661 1.771600 0.000000 20 H 3.081922 3.075303 1.769529 1.778612 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074961 2.069368 -0.022944 2 6 0 -0.129909 0.622566 -0.498686 3 6 0 -1.314308 -0.241786 0.009659 4 6 0 -1.370096 -0.281020 1.545899 5 1 0 -2.208540 -0.904894 1.877662 6 1 0 -0.446769 -0.696216 1.961591 7 1 0 -1.513324 0.719115 1.972548 8 6 0 -1.186631 -1.672626 -0.546290 9 1 0 -2.047390 -2.277546 -0.236880 10 1 0 -1.158262 -1.669759 -1.643592 11 1 0 -0.276527 -2.161172 -0.187314 12 6 0 -2.619961 0.375301 -0.539658 13 1 0 -3.464556 -0.283045 -0.304484 14 1 0 -2.837327 1.354419 -0.100500 15 1 0 -2.586197 0.490803 -1.630720 16 1 0 -0.108671 0.581476 -1.591462 17 35 0 1.628448 -0.220082 -0.002173 18 1 0 0.814976 2.560872 -0.424967 19 1 0 -0.954781 2.622287 -0.372484 20 1 0 -0.033098 2.135726 1.068771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6395976 1.1290258 0.9725384 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 547.2598288621 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379251/Gau-3867.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 0.022570 0.006040 -0.007725 Ang= 2.82 deg. 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 canonical form, NReq=59256108. 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) = -2808.19166875 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001076036 -0.000211050 -0.000293048 2 6 0.002016204 0.001295711 -0.000149465 3 6 -0.002207068 -0.000729750 0.000391799 4 6 0.000990425 -0.000658369 -0.000404065 5 1 -0.000368123 -0.000174666 -0.000088294 6 1 -0.000017427 0.000004314 0.000146339 7 1 0.000665395 0.000073288 0.000963187 8 6 0.001586820 0.000241246 0.001534374 9 1 -0.000165365 0.000154804 -0.000205142 10 1 -0.000013253 -0.000181016 -0.000097336 11 1 0.000641710 0.000780784 -0.000047685 12 6 0.000968281 0.001349276 -0.000424515 13 1 -0.000181957 0.000062779 -0.000257842 14 1 -0.000375662 -0.000281127 -0.000154306 15 1 0.000046376 -0.000354911 0.000097043 16 1 -0.000218539 -0.000752558 -0.000330863 17 35 -0.002159238 -0.001717941 -0.000574460 18 1 0.000286460 0.000281243 -0.000576462 19 1 0.000351306 0.000037060 0.000190856 20 1 -0.000770309 0.000780884 0.000279884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002207068 RMS 0.000773278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002449902 RMS 0.000740457 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.09D-04 DEPred=-7.21D-04 R= 4.29D-01 Trust test= 4.29D-01 RLast= 3.90D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.00237 0.00473 Eigenvalues --- 0.02853 0.04504 0.04796 0.05165 0.05276 Eigenvalues --- 0.05374 0.05414 0.05459 0.05512 0.05529 Eigenvalues --- 0.05561 0.05597 0.06148 0.10602 0.11936 Eigenvalues --- 0.14539 0.15140 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16086 0.16196 0.16297 0.16878 0.18597 Eigenvalues --- 0.24239 0.27888 0.28519 0.28525 0.29316 Eigenvalues --- 0.30582 0.34718 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34833 0.35031 0.35801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.68200734D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65555 0.34445 Iteration 1 RMS(Cart)= 0.08012856 RMS(Int)= 0.00240094 Iteration 2 RMS(Cart)= 0.00321415 RMS(Int)= 0.00002524 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00002512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87995 0.00050 0.00734 -0.01970 -0.01236 2.86759 R2 2.06593 -0.00013 0.00008 -0.00053 -0.00045 2.06549 R3 2.07180 0.00010 -0.00105 0.00309 0.00204 2.07384 R4 2.06836 -0.00107 -0.00115 0.00099 -0.00016 2.06820 R5 2.93262 0.00198 0.00909 -0.02078 -0.01169 2.92093 R6 2.06690 -0.00062 0.00032 -0.00226 -0.00195 2.06495 R7 3.80225 0.00227 -0.01110 0.04001 0.02891 3.83116 R8 2.90593 0.00104 0.00463 -0.01060 -0.00597 2.89996 R9 2.91084 0.00113 0.00443 -0.01008 -0.00565 2.90520 R10 2.91978 0.00108 0.00177 -0.00240 -0.00063 2.91915 R11 2.07205 -0.00037 -0.00058 0.00088 0.00029 2.07234 R12 2.06812 0.00004 -0.00028 0.00078 0.00050 2.06862 R13 2.07252 -0.00090 -0.00117 0.00138 0.00021 2.07272 R14 2.07231 -0.00023 -0.00047 0.00086 0.00039 2.07269 R15 2.07430 -0.00018 -0.00020 0.00014 -0.00006 2.07424 R16 2.06649 -0.00094 -0.00055 -0.00041 -0.00096 2.06553 R17 2.07187 -0.00027 -0.00088 0.00194 0.00106 2.07293 R18 2.06904 0.00009 -0.00041 0.00121 0.00080 2.06984 R19 2.07431 -0.00029 -0.00016 -0.00022 -0.00037 2.07394 A1 1.91916 0.00095 -0.00127 0.00874 0.00747 1.92663 A2 1.92871 -0.00063 -0.00031 -0.00270 -0.00301 1.92570 A3 1.95012 0.00021 -0.00004 0.00064 0.00059 1.95071 A4 1.88524 -0.00018 0.00058 -0.00224 -0.00165 1.88358 A5 1.88430 -0.00045 -0.00012 -0.00023 -0.00036 1.88394 A6 1.89454 0.00008 0.00122 -0.00441 -0.00320 1.89134 A7 2.04207 -0.00002 0.00089 -0.00295 -0.00199 2.04008 A8 1.92501 -0.00046 -0.00794 0.01347 0.00559 1.93060 A9 1.86402 -0.00172 -0.00017 -0.00436 -0.00453 1.85949 A10 1.89776 -0.00016 -0.00848 0.02226 0.01385 1.91162 A11 1.93144 0.00245 0.00368 0.00306 0.00673 1.93817 A12 1.78631 -0.00009 0.01374 -0.03668 -0.02300 1.76330 A13 1.94888 0.00058 0.00151 0.00157 0.00300 1.95188 A14 1.91334 0.00155 -0.00134 0.01744 0.01605 1.92939 A15 1.88182 -0.00135 0.00080 -0.01133 -0.01048 1.87134 A16 1.91758 -0.00101 -0.00186 0.00289 0.00094 1.91852 A17 1.91209 0.00048 -0.00111 -0.00046 -0.00158 1.91052 A18 1.88885 -0.00028 0.00208 -0.01080 -0.00867 1.88018 A19 1.92254 0.00001 -0.00335 0.00897 0.00562 1.92815 A20 1.93749 -0.00015 0.00028 -0.00141 -0.00113 1.93637 A21 1.94992 0.00050 0.00164 -0.00239 -0.00075 1.94917 A22 1.89057 -0.00008 -0.00003 -0.00103 -0.00106 1.88951 A23 1.87685 -0.00038 0.00055 -0.00369 -0.00314 1.87371 A24 1.88429 0.00008 0.00094 -0.00067 0.00027 1.88456 A25 1.92358 -0.00028 -0.00092 0.00110 0.00018 1.92376 A26 1.93962 -0.00010 -0.00076 0.00142 0.00066 1.94028 A27 1.94496 0.00051 0.00040 0.00105 0.00146 1.94642 A28 1.87946 0.00008 0.00108 -0.00311 -0.00203 1.87743 A29 1.89040 -0.00010 -0.00020 0.00042 0.00022 1.89063 A30 1.88369 -0.00013 0.00045 -0.00108 -0.00063 1.88306 A31 1.91228 0.00040 -0.00150 0.00703 0.00553 1.91782 A32 1.96310 -0.00062 0.00010 -0.00399 -0.00389 1.95922 A33 1.94918 -0.00025 -0.00156 0.00265 0.00109 1.95026 A34 1.87340 0.00017 0.00125 -0.00195 -0.00069 1.87271 A35 1.87558 0.00001 0.00200 -0.00458 -0.00258 1.87300 A36 1.88671 0.00033 -0.00008 0.00052 0.00044 1.88716 D1 3.11388 0.00109 0.01913 0.00526 0.02442 3.13830 D2 -0.98863 0.00045 0.00155 0.04551 0.04704 -0.94159 D3 0.93955 -0.00074 0.01370 0.00691 0.02062 0.96017 D4 -1.08968 0.00107 0.01885 0.00632 0.02520 -1.06449 D5 1.09099 0.00043 0.00127 0.04657 0.04781 1.13880 D6 3.01916 -0.00076 0.01342 0.00797 0.02140 3.04056 D7 1.02181 0.00088 0.02016 -0.00071 0.01946 1.04127 D8 -3.08071 0.00024 0.00257 0.03954 0.04208 -3.03862 D9 -1.15253 -0.00095 0.01472 0.00094 0.01567 -1.13686 D10 -0.99061 -0.00075 -0.03360 -0.08055 -0.11412 -1.10473 D11 -3.11989 -0.00093 -0.03132 -0.09732 -0.12869 3.03460 D12 1.11070 -0.00068 -0.03353 -0.08752 -0.12104 0.98966 D13 3.09828 0.00003 -0.01644 -0.11609 -0.13249 2.96579 D14 0.96900 -0.00015 -0.01417 -0.13286 -0.14706 0.82194 D15 -1.08359 0.00011 -0.01637 -0.12306 -0.13940 -1.22300 D16 1.14930 -0.00104 -0.02997 -0.08619 -0.11615 1.03315 D17 -0.97998 -0.00122 -0.02770 -0.10296 -0.13072 -1.11070 D18 -3.03257 -0.00096 -0.02990 -0.09316 -0.12306 3.12755 D19 -3.13220 -0.00072 -0.00532 0.04460 0.03929 -3.09291 D20 -1.03821 -0.00092 -0.00737 0.04828 0.04093 -0.99729 D21 1.06615 -0.00057 -0.00484 0.04482 0.03999 1.10614 D22 -1.00536 0.00094 -0.00730 0.06979 0.06247 -0.94289 D23 1.08863 0.00075 -0.00934 0.07346 0.06411 1.15273 D24 -3.09019 0.00109 -0.00682 0.07001 0.06317 -3.02702 D25 1.06749 0.00028 -0.00655 0.05805 0.05150 1.11899 D26 -3.12170 0.00008 -0.00859 0.06172 0.05313 -3.06857 D27 -1.01734 0.00043 -0.00607 0.05827 0.05220 -0.96514 D28 -3.08885 0.00082 -0.00286 0.04337 0.04055 -3.04830 D29 -1.00669 0.00068 -0.00259 0.04111 0.03855 -0.96814 D30 1.09500 0.00080 -0.00226 0.04142 0.03919 1.13419 D31 1.04644 -0.00027 -0.00264 0.02793 0.02528 1.07172 D32 3.12860 -0.00041 -0.00237 0.02566 0.02328 -3.13130 D33 -1.05289 -0.00029 -0.00204 0.02597 0.02392 -1.02897 D34 -1.04066 -0.00010 -0.00145 0.03330 0.03183 -1.00883 D35 1.04150 -0.00024 -0.00118 0.03104 0.02984 1.07134 D36 -3.13999 -0.00012 -0.00085 0.03134 0.03047 -3.10952 D37 3.01749 0.00036 0.03039 -0.06067 -0.03027 2.98722 D38 -1.18359 0.00044 0.03101 -0.06093 -0.02991 -1.21349 D39 0.94146 0.00024 0.02984 -0.06120 -0.03135 0.91012 D40 -1.14141 0.00052 0.03205 -0.06601 -0.03395 -1.17537 D41 0.94070 0.00061 0.03268 -0.06628 -0.03359 0.90711 D42 3.06575 0.00041 0.03151 -0.06655 -0.03503 3.03072 D43 0.94914 -0.00059 0.03039 -0.06923 -0.03886 0.91028 D44 3.03125 -0.00050 0.03102 -0.06950 -0.03850 2.99275 D45 -1.12689 -0.00071 0.02985 -0.06976 -0.03994 -1.16683 Item Value Threshold Converged? Maximum Force 0.002450 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.263228 0.001800 NO RMS Displacement 0.080257 0.001200 NO Predicted change in Energy=-5.188433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106354 0.068002 -0.018490 2 6 0 0.042218 -0.013658 1.489472 3 6 0 1.482624 -0.044413 2.049325 4 6 0 2.246315 -1.294313 1.591617 5 1 0 3.246547 -1.318553 2.040572 6 1 0 1.716382 -2.206062 1.885187 7 1 0 2.375909 -1.313822 0.502636 8 6 0 1.466254 0.026434 3.584968 9 1 0 2.489850 0.100136 3.972052 10 1 0 0.915245 0.908777 3.935223 11 1 0 0.996373 -0.858298 4.022206 12 6 0 2.202997 1.218679 1.527872 13 1 0 3.176029 1.324471 2.023164 14 1 0 2.389571 1.174393 0.449476 15 1 0 1.628773 2.130065 1.737890 16 1 0 -0.521559 0.786331 1.975497 17 35 0 -1.005545 -1.643822 2.085260 18 1 0 -1.163247 0.080024 -0.296885 19 1 0 0.353227 0.989628 -0.397620 20 1 0 0.364577 -0.783527 -0.519424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517462 0.000000 3 C 2.610240 1.545688 0.000000 4 C 3.159652 2.551186 1.534591 0.000000 5 H 4.171836 3.503453 2.175990 1.096637 0.000000 6 H 3.481052 2.786763 2.180438 1.094668 1.775731 7 H 2.888362 2.847873 2.191256 1.096838 1.767280 8 C 3.931887 2.533888 1.537363 2.515217 2.713594 9 H 4.760855 3.488131 2.175379 2.769525 2.513142 10 H 4.169222 2.755860 2.187944 3.481069 3.739742 11 H 4.289670 2.835237 2.188860 2.767712 3.033479 12 C 3.008056 2.487789 1.544750 2.514174 2.790950 13 H 4.064617 3.449085 2.177647 2.812229 2.644021 14 H 2.769971 2.828979 2.206254 2.723879 3.079086 15 H 3.216775 2.678510 2.201523 3.482688 3.821226 16 H 2.159717 1.092725 2.170792 3.483901 4.316641 17 Br 2.857385 2.027364 2.958105 3.307632 4.264749 18 H 1.093010 2.157079 3.538477 4.132838 5.183242 19 H 1.097428 2.159728 2.886576 3.571726 4.432130 20 H 1.094446 2.175379 2.897377 2.873731 3.891733 6 7 8 9 10 6 H 0.000000 7 H 1.772713 0.000000 8 C 2.817065 3.482029 0.000000 9 H 3.204966 3.748214 1.096821 0.000000 10 H 3.814013 4.342365 1.097643 1.770491 0.000000 11 H 2.627115 3.807623 1.093031 1.775271 1.771074 12 C 3.477545 2.737621 2.489153 2.703227 2.747669 13 H 3.822861 3.148458 2.654706 2.401666 2.989969 14 H 3.733889 2.488820 3.464338 3.684104 3.794024 15 H 4.339512 3.734223 2.804171 3.139035 2.613224 16 H 3.737774 3.869790 2.668190 3.677727 2.433089 17 Br 2.786581 3.748043 3.338962 4.338105 3.691552 18 H 4.275499 3.886857 4.688915 5.618660 4.787243 19 H 4.157142 3.194930 4.245890 4.944733 4.369889 20 H 3.103729 2.317601 4.326172 5.046880 4.796979 11 12 13 14 15 11 H 0.000000 12 C 3.462871 0.000000 13 H 3.675806 1.096949 0.000000 14 H 4.340188 1.095312 1.765654 0.000000 15 H 3.814229 1.097481 1.767587 1.775425 0.000000 16 H 3.032810 2.794727 3.736847 3.309684 2.546764 17 Br 2.894215 4.335820 5.128370 4.705841 4.615465 18 H 4.919243 3.994730 5.075489 3.791730 4.017257 19 H 4.833563 2.679857 3.733702 2.213235 2.736425 20 H 4.585974 3.402945 4.337358 2.978728 3.896495 16 17 18 19 20 16 H 0.000000 17 Br 2.480309 0.000000 18 H 2.464620 2.944678 0.000000 19 H 2.537374 3.866007 1.771220 0.000000 20 H 3.078039 3.066223 1.769036 1.777369 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085822 2.056460 -0.018525 2 6 0 -0.137668 0.617320 -0.496941 3 6 0 -1.315685 -0.245712 0.009618 4 6 0 -1.278903 -0.423758 1.533402 5 1 0 -2.094243 -1.078965 1.862850 6 1 0 -0.331039 -0.868664 1.852636 7 1 0 -1.396701 0.533288 2.056127 8 6 0 -1.312497 -1.620389 -0.678670 9 1 0 -2.202137 -2.192145 -0.387721 10 1 0 -1.328010 -1.516662 -1.771290 11 1 0 -0.427020 -2.201745 -0.409092 12 6 0 -2.619401 0.478679 -0.392667 13 1 0 -3.482308 -0.169230 -0.195428 14 1 0 -2.771117 1.404322 0.172909 15 1 0 -2.633970 0.725589 -1.461913 16 1 0 -0.094919 0.572784 -1.587921 17 35 0 1.642266 -0.219099 -0.004557 18 1 0 0.786753 2.565327 -0.436062 19 1 0 -0.981806 2.599449 -0.345211 20 1 0 -0.022951 2.119527 1.072292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6515544 1.1179535 0.9650729 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.1289649838 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379251/Gau-3867.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999535 -0.028303 -0.010028 0.005368 Ang= -3.50 deg. 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 canonical form, NReq=59256108. 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) = -2808.19153076 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000802714 0.000640738 -0.003813131 2 6 -0.002757653 -0.002197517 0.003154168 3 6 0.001067096 0.001550986 -0.000604103 4 6 0.002318576 -0.002651836 -0.001392158 5 1 -0.000391519 0.000501471 -0.000110257 6 1 0.000657984 0.000455523 0.000072265 7 1 -0.000106073 -0.000208902 0.000674935 8 6 -0.001218824 -0.000604174 0.002259082 9 1 -0.000578664 -0.000541601 -0.000189053 10 1 -0.000001693 -0.000111575 -0.000126813 11 1 -0.000651837 -0.000379308 0.000270016 12 6 0.002794478 0.002471978 -0.001045183 13 1 -0.000600231 -0.000444696 -0.000215995 14 1 -0.000173420 0.000166995 0.000583093 15 1 -0.000060499 -0.000087969 0.000135366 16 1 0.001029871 0.000883826 -0.000708373 17 35 0.000465867 0.000956229 0.000792602 18 1 0.000031158 -0.000142931 -0.000118003 19 1 -0.000710593 -0.000699476 0.000161556 20 1 -0.000311309 0.000442240 0.000219986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003813131 RMS 0.001208567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003705187 RMS 0.001026958 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 1.38D-04 DEPred=-5.19D-04 R=-2.66D-01 Trust test=-2.66D-01 RLast= 4.53D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56115. Iteration 1 RMS(Cart)= 0.04503155 RMS(Int)= 0.00075855 Iteration 2 RMS(Cart)= 0.00101119 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86759 0.00371 0.00694 0.00000 0.00694 2.87452 R2 2.06549 0.00000 0.00025 0.00000 0.00025 2.06574 R3 2.07384 -0.00095 -0.00114 0.00000 -0.00114 2.07269 R4 2.06820 -0.00058 0.00009 0.00000 0.00009 2.06829 R5 2.92093 0.00296 0.00656 0.00000 0.00656 2.92749 R6 2.06495 -0.00020 0.00109 0.00000 0.00109 2.06604 R7 3.83116 -0.00077 -0.01622 0.00000 -0.01622 3.81494 R8 2.89996 0.00301 0.00335 0.00000 0.00335 2.90331 R9 2.90520 0.00216 0.00317 0.00000 0.00317 2.90836 R10 2.91915 0.00282 0.00035 0.00000 0.00035 2.91951 R11 2.07234 -0.00041 -0.00016 0.00000 -0.00016 2.07218 R12 2.06862 -0.00068 -0.00028 0.00000 -0.00028 2.06834 R13 2.07272 -0.00068 -0.00012 0.00000 -0.00012 2.07261 R14 2.07269 -0.00064 -0.00022 0.00000 -0.00022 2.07247 R15 2.07424 -0.00013 0.00003 0.00000 0.00003 2.07428 R16 2.06553 0.00069 0.00054 0.00000 0.00054 2.06607 R17 2.07293 -0.00068 -0.00060 0.00000 -0.00060 2.07234 R18 2.06984 -0.00061 -0.00045 0.00000 -0.00045 2.06939 R19 2.07394 -0.00001 0.00021 0.00000 0.00021 2.07415 A1 1.92663 0.00004 -0.00419 0.00000 -0.00419 1.92244 A2 1.92570 0.00031 0.00169 0.00000 0.00169 1.92739 A3 1.95071 0.00001 -0.00033 0.00000 -0.00033 1.95038 A4 1.88358 -0.00021 0.00093 0.00000 0.00093 1.88451 A5 1.88394 -0.00014 0.00020 0.00000 0.00021 1.88415 A6 1.89134 -0.00004 0.00180 0.00000 0.00180 1.89314 A7 2.04008 0.00369 0.00112 0.00000 0.00113 2.04120 A8 1.93060 -0.00121 -0.00314 0.00000 -0.00312 1.92748 A9 1.85949 -0.00023 0.00254 0.00000 0.00254 1.86203 A10 1.91162 -0.00150 -0.00777 0.00000 -0.00776 1.90385 A11 1.93817 -0.00182 -0.00378 0.00000 -0.00378 1.93439 A12 1.76330 0.00063 0.01291 0.00000 0.01291 1.77621 A13 1.95188 0.00149 -0.00168 0.00000 -0.00166 1.95022 A14 1.92939 -0.00249 -0.00901 0.00000 -0.00899 1.92040 A15 1.87134 0.00102 0.00588 0.00000 0.00587 1.87720 A16 1.91852 0.00017 -0.00053 0.00000 -0.00050 1.91802 A17 1.91052 -0.00140 0.00089 0.00000 0.00089 1.91140 A18 1.88018 0.00122 0.00487 0.00000 0.00485 1.88503 A19 1.92815 -0.00082 -0.00315 0.00000 -0.00315 1.92500 A20 1.93637 0.00037 0.00063 0.00000 0.00063 1.93700 A21 1.94917 0.00036 0.00042 0.00000 0.00042 1.94959 A22 1.88951 0.00010 0.00059 0.00000 0.00059 1.89010 A23 1.87371 0.00014 0.00176 0.00000 0.00176 1.87547 A24 1.88456 -0.00015 -0.00015 0.00000 -0.00015 1.88441 A25 1.92376 0.00010 -0.00010 0.00000 -0.00010 1.92366 A26 1.94028 -0.00013 -0.00037 0.00000 -0.00037 1.93991 A27 1.94642 -0.00005 -0.00082 0.00000 -0.00082 1.94560 A28 1.87743 0.00019 0.00114 0.00000 0.00114 1.87857 A29 1.89063 -0.00004 -0.00013 0.00000 -0.00013 1.89050 A30 1.88306 -0.00007 0.00035 0.00000 0.00035 1.88342 A31 1.91782 -0.00051 -0.00310 0.00000 -0.00310 1.91471 A32 1.95922 0.00027 0.00218 0.00000 0.00218 1.96140 A33 1.95026 -0.00017 -0.00061 0.00000 -0.00061 1.94965 A34 1.87271 0.00014 0.00039 0.00000 0.00039 1.87310 A35 1.87300 0.00029 0.00145 0.00000 0.00145 1.87445 A36 1.88716 0.00000 -0.00025 0.00000 -0.00025 1.88691 D1 3.13830 -0.00008 -0.01370 0.00000 -0.01370 3.12460 D2 -0.94159 -0.00018 -0.02639 0.00000 -0.02640 -0.96799 D3 0.96017 -0.00011 -0.01157 0.00000 -0.01157 0.94859 D4 -1.06449 -0.00011 -0.01414 0.00000 -0.01414 -1.07863 D5 1.13880 -0.00021 -0.02683 0.00000 -0.02683 1.11197 D6 3.04056 -0.00014 -0.01201 0.00000 -0.01201 3.02856 D7 1.04127 0.00006 -0.01092 0.00000 -0.01092 1.03035 D8 -3.03862 -0.00005 -0.02361 0.00000 -0.02361 -3.06224 D9 -1.13686 0.00003 -0.00879 0.00000 -0.00879 -1.14565 D10 -1.10473 0.00021 0.06404 0.00000 0.06403 -1.04070 D11 3.03460 0.00073 0.07221 0.00000 0.07222 3.10682 D12 0.98966 0.00003 0.06792 0.00000 0.06791 1.05757 D13 2.96579 0.00021 0.07435 0.00000 0.07434 3.04014 D14 0.82194 0.00073 0.08252 0.00000 0.08254 0.90448 D15 -1.22300 0.00003 0.07823 0.00000 0.07823 -1.14477 D16 1.03315 0.00124 0.06518 0.00000 0.06517 1.09832 D17 -1.11070 0.00175 0.07335 0.00000 0.07336 -1.03734 D18 3.12755 0.00106 0.06906 0.00000 0.06905 -3.08658 D19 -3.09291 0.00096 -0.02205 0.00000 -0.02205 -3.11496 D20 -0.99729 0.00079 -0.02297 0.00000 -0.02297 -1.02026 D21 1.10614 0.00110 -0.02244 0.00000 -0.02244 1.08370 D22 -0.94289 -0.00107 -0.03506 0.00000 -0.03505 -0.97794 D23 1.15273 -0.00124 -0.03597 0.00000 -0.03597 1.11677 D24 -3.02702 -0.00093 -0.03545 0.00000 -0.03544 -3.06247 D25 1.11899 -0.00032 -0.02890 0.00000 -0.02890 1.09009 D26 -3.06857 -0.00050 -0.02982 0.00000 -0.02982 -3.09839 D27 -0.96514 -0.00019 -0.02929 0.00000 -0.02929 -0.99443 D28 -3.04830 -0.00035 -0.02275 0.00000 -0.02276 -3.07106 D29 -0.96814 -0.00012 -0.02163 0.00000 -0.02164 -0.98978 D30 1.13419 -0.00033 -0.02199 0.00000 -0.02200 1.11219 D31 1.07172 -0.00065 -0.01419 0.00000 -0.01418 1.05754 D32 -3.13130 -0.00042 -0.01307 0.00000 -0.01306 3.13882 D33 -1.02897 -0.00063 -0.01342 0.00000 -0.01342 -1.04239 D34 -1.00883 0.00022 -0.01786 0.00000 -0.01786 -1.02668 D35 1.07134 0.00044 -0.01674 0.00000 -0.01674 1.05460 D36 -3.10952 0.00023 -0.01710 0.00000 -0.01710 -3.12662 D37 2.98722 -0.00107 0.01698 0.00000 0.01698 3.00420 D38 -1.21349 -0.00107 0.01678 0.00000 0.01678 -1.19672 D39 0.91012 -0.00099 0.01759 0.00000 0.01759 0.92770 D40 -1.17537 0.00054 0.01905 0.00000 0.01905 -1.15631 D41 0.90711 0.00054 0.01885 0.00000 0.01885 0.92596 D42 3.03072 0.00062 0.01966 0.00000 0.01966 3.05037 D43 0.91028 0.00067 0.02181 0.00000 0.02181 0.93209 D44 2.99275 0.00067 0.02160 0.00000 0.02161 3.01436 D45 -1.16683 0.00075 0.02241 0.00000 0.02242 -1.14441 Item Value Threshold Converged? Maximum Force 0.003705 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.144948 0.001800 NO RMS Displacement 0.045037 0.001200 NO Predicted change in Energy=-2.209781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108241 0.023638 -0.028038 2 6 0 0.043198 0.005969 1.485435 3 6 0 1.486790 -0.031651 2.046260 4 6 0 2.250802 -1.275854 1.568071 5 1 0 3.258614 -1.292599 1.999878 6 1 0 1.733388 -2.192652 1.867632 7 1 0 2.360125 -1.290161 0.476850 8 6 0 1.455830 0.004810 3.584556 9 1 0 2.476483 0.050849 3.983195 10 1 0 0.916344 0.888562 3.948964 11 1 0 0.965839 -0.881665 3.996155 12 6 0 2.211676 1.240357 1.552943 13 1 0 3.189853 1.321678 2.041986 14 1 0 2.387591 1.227360 0.472169 15 1 0 1.646753 2.149531 1.795786 16 1 0 -0.492120 0.847915 1.932505 17 35 0 -1.029138 -1.567119 2.156967 18 1 0 -1.166861 0.032471 -0.300441 19 1 0 0.357074 0.923286 -0.448913 20 1 0 0.352189 -0.854254 -0.491962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521132 0.000000 3 C 2.617230 1.549161 0.000000 4 C 3.130707 2.554097 1.536365 0.000000 5 H 4.144953 3.505686 2.175201 1.096550 0.000000 6 H 3.449218 2.799420 2.182349 1.094520 1.775922 7 H 2.841445 2.839955 2.193081 1.096777 1.768305 8 C 3.936687 2.530187 1.539040 2.517596 2.728462 9 H 4.771952 3.487363 2.176698 2.764759 2.519945 10 H 4.196953 2.758683 2.189174 3.483407 3.747350 11 H 4.262317 2.818311 2.189978 2.775266 3.067703 12 C 3.059725 2.496111 1.544936 2.516561 2.776994 13 H 4.104550 3.455760 2.175302 2.802424 2.615520 14 H 2.815729 2.831021 2.207785 2.736017 3.072909 15 H 3.305413 2.694915 2.201337 3.485684 3.806312 16 H 2.161139 1.093303 2.168562 3.488098 4.319068 17 Br 2.855312 2.018778 2.949545 3.345092 4.299402 18 H 1.093142 2.157382 3.543019 4.108951 5.160631 19 H 1.096823 2.163721 2.900699 3.534211 4.396096 20 H 1.094494 2.178430 2.899408 2.833057 3.853404 6 7 8 9 10 6 H 0.000000 7 H 1.772445 0.000000 8 C 2.802447 3.486048 0.000000 9 H 3.171923 3.755835 1.096706 0.000000 10 H 3.807018 4.345907 1.097660 1.771149 0.000000 11 H 2.615039 3.807414 1.093317 1.775329 1.771547 12 C 3.480423 2.753822 2.495061 2.718672 2.746372 13 H 3.808176 3.155915 2.668426 2.427384 2.998833 14 H 3.751237 2.517675 3.471276 3.703968 3.790442 15 H 4.343642 3.752329 2.799282 3.142878 2.599946 16 H 3.768573 3.850402 2.689723 3.695030 2.459986 17 Br 2.847202 3.792967 3.268645 4.271102 3.609228 18 H 4.250078 3.846189 4.687481 5.623507 4.809374 19 H 4.119429 3.125475 4.280157 4.989652 4.433432 20 H 3.044126 2.271655 4.309758 5.035759 4.803905 11 12 13 14 15 11 H 0.000000 12 C 3.467617 0.000000 13 H 3.690492 1.096634 0.000000 14 H 4.346014 1.095074 1.765459 0.000000 15 H 3.807022 1.097592 1.768365 1.775162 0.000000 16 H 3.061983 2.758367 3.713941 3.251045 2.507523 17 Br 2.798641 4.330086 5.114514 4.724584 4.593946 18 H 4.883113 4.038383 5.111749 3.828683 4.097870 19 H 4.836018 2.747274 3.793143 2.250301 2.864546 20 H 4.529957 3.467957 4.382683 3.066843 3.991543 16 17 18 19 20 16 H 0.000000 17 Br 2.484182 0.000000 18 H 2.471088 2.935389 0.000000 19 H 2.529420 3.861906 1.771433 0.000000 20 H 3.080305 3.071330 1.769315 1.778068 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079642 2.063767 -0.021031 2 6 0 -0.133288 0.620293 -0.497841 3 6 0 -1.314889 -0.243418 0.009822 4 6 0 -1.329291 -0.343288 1.542871 5 1 0 -2.157464 -0.980808 1.874715 6 1 0 -0.394299 -0.772467 1.916460 7 1 0 -1.461906 0.639139 2.012092 8 6 0 -1.241086 -1.651911 -0.606086 9 1 0 -2.114655 -2.243102 -0.305860 10 1 0 -1.232490 -1.604660 -1.702695 11 1 0 -0.340484 -2.182344 -0.285308 12 6 0 -2.621454 0.422472 -0.476288 13 1 0 -3.473612 -0.232346 -0.258007 14 1 0 -2.810848 1.380258 0.019660 15 1 0 -2.609917 0.595809 -1.560045 16 1 0 -0.102637 0.577594 -1.589879 17 35 0 1.634532 -0.219672 -0.003130 18 1 0 0.802750 2.562850 -0.430005 19 1 0 -0.966629 2.612376 -0.360592 20 1 0 -0.028513 2.128736 1.070336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6445055 1.1241363 0.9692593 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.7308546077 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379251/Gau-3867.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.012417 -0.004400 0.002366 Ang= -1.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 0.015886 0.005633 -0.003004 Ang= 1.96 deg. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.19189875 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000912996 0.000104545 -0.001832477 2 6 -0.000032264 -0.000152774 0.001364334 3 6 -0.000885431 0.000302275 0.000026991 4 6 0.001520402 -0.001524018 -0.000898594 5 1 -0.000379537 0.000113431 -0.000099592 6 1 0.000232296 0.000215403 0.000130366 7 1 0.000353575 -0.000069764 0.000831508 8 6 0.000262289 -0.000156128 0.001817699 9 1 -0.000357962 -0.000152678 -0.000221118 10 1 0.000005121 -0.000128218 -0.000173905 11 1 -0.000014266 0.000207593 0.000066776 12 6 0.001644635 0.001739114 -0.000624212 13 1 -0.000368756 -0.000172726 -0.000231544 14 1 -0.000226731 0.000006925 0.000132336 15 1 -0.000005490 -0.000232179 0.000074865 16 1 0.000380838 -0.000052434 -0.000529089 17 35 -0.000722236 -0.000510502 0.000087423 18 1 0.000177169 0.000106688 -0.000368382 19 1 -0.000100679 -0.000287091 0.000190001 20 1 -0.000569976 0.000642537 0.000256614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832477 RMS 0.000658265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001963948 RMS 0.000551248 Search for a local minimum. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 5 4 6 ITU= 0 -1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00237 0.00283 0.00681 Eigenvalues --- 0.03090 0.04638 0.04876 0.05183 0.05280 Eigenvalues --- 0.05384 0.05413 0.05493 0.05513 0.05529 Eigenvalues --- 0.05558 0.05594 0.05759 0.10743 0.12862 Eigenvalues --- 0.14566 0.15396 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16084 0.16228 0.16292 0.16948 0.19708 Eigenvalues --- 0.25011 0.28135 0.28519 0.28801 0.29797 Eigenvalues --- 0.31621 0.34740 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34949 0.35107 0.35743 RFO step: Lambda=-1.54530687D-04 EMin= 2.30548561D-03 Quartic linear search produced a step of -0.01591. Iteration 1 RMS(Cart)= 0.01335584 RMS(Int)= 0.00008844 Iteration 2 RMS(Cart)= 0.00010152 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87452 0.00188 0.00009 0.00561 0.00570 2.88022 R2 2.06574 -0.00007 0.00000 -0.00025 -0.00025 2.06549 R3 2.07269 -0.00036 -0.00001 -0.00098 -0.00099 2.07170 R4 2.06829 -0.00087 0.00000 -0.00200 -0.00200 2.06630 R5 2.92749 0.00196 0.00008 0.00479 0.00487 2.93236 R6 2.06604 -0.00044 0.00001 -0.00110 -0.00108 2.06496 R7 3.81494 0.00081 -0.00020 0.00128 0.00108 3.81602 R8 2.90331 0.00190 0.00004 0.00534 0.00538 2.90869 R9 2.90836 0.00148 0.00004 0.00414 0.00418 2.91255 R10 2.91951 0.00181 0.00000 0.00506 0.00506 2.92457 R11 2.07218 -0.00039 0.00000 -0.00104 -0.00104 2.07114 R12 2.06834 -0.00026 0.00000 -0.00073 -0.00073 2.06761 R13 2.07261 -0.00079 0.00000 -0.00189 -0.00189 2.07071 R14 2.07247 -0.00042 0.00000 -0.00114 -0.00114 2.07134 R15 2.07428 -0.00017 0.00000 -0.00055 -0.00055 2.07372 R16 2.06607 -0.00014 0.00001 -0.00027 -0.00026 2.06581 R17 2.07234 -0.00045 -0.00001 -0.00119 -0.00120 2.07114 R18 2.06939 -0.00017 -0.00001 -0.00050 -0.00051 2.06888 R19 2.07415 -0.00017 0.00000 -0.00055 -0.00054 2.07360 A1 1.92244 0.00055 -0.00005 0.00270 0.00265 1.92509 A2 1.92739 -0.00022 0.00002 -0.00143 -0.00141 1.92598 A3 1.95038 0.00013 0.00000 0.00014 0.00014 1.95052 A4 1.88451 -0.00019 0.00001 -0.00065 -0.00064 1.88387 A5 1.88415 -0.00032 0.00000 -0.00077 -0.00077 1.88338 A6 1.89314 0.00002 0.00002 -0.00004 -0.00002 1.89312 A7 2.04120 0.00172 0.00001 0.00549 0.00549 2.04669 A8 1.92748 -0.00083 -0.00004 -0.00700 -0.00704 1.92044 A9 1.86203 -0.00080 0.00003 0.00064 0.00064 1.86267 A10 1.90385 -0.00072 -0.00010 -0.00481 -0.00490 1.89896 A11 1.93439 0.00015 -0.00005 0.00389 0.00382 1.93822 A12 1.77621 0.00028 0.00016 0.00140 0.00157 1.77778 A13 1.95022 0.00096 -0.00002 0.00710 0.00708 1.95730 A14 1.92040 -0.00036 -0.00011 -0.00313 -0.00324 1.91716 A15 1.87720 -0.00024 0.00007 0.00024 0.00031 1.87752 A16 1.91802 -0.00043 -0.00001 -0.00321 -0.00322 1.91480 A17 1.91140 -0.00034 0.00001 -0.00162 -0.00161 1.90979 A18 1.88503 0.00041 0.00006 0.00050 0.00055 1.88559 A19 1.92500 -0.00034 -0.00004 -0.00283 -0.00287 1.92213 A20 1.93700 0.00000 0.00001 0.00012 0.00012 1.93712 A21 1.94959 0.00049 0.00001 0.00241 0.00241 1.95200 A22 1.89010 0.00002 0.00001 -0.00073 -0.00072 1.88938 A23 1.87547 -0.00018 0.00002 -0.00107 -0.00104 1.87443 A24 1.88441 -0.00001 0.00000 0.00207 0.00206 1.88647 A25 1.92366 -0.00011 0.00000 -0.00046 -0.00046 1.92320 A26 1.93991 -0.00020 0.00000 -0.00137 -0.00137 1.93854 A27 1.94560 0.00023 -0.00001 0.00055 0.00054 1.94615 A28 1.87857 0.00017 0.00001 0.00136 0.00138 1.87994 A29 1.89050 -0.00004 0.00000 0.00024 0.00024 1.89074 A30 1.88342 -0.00005 0.00000 -0.00026 -0.00026 1.88316 A31 1.91471 -0.00005 -0.00004 -0.00004 -0.00008 1.91463 A32 1.96140 -0.00007 0.00003 -0.00107 -0.00104 1.96035 A33 1.94965 -0.00022 -0.00001 -0.00171 -0.00172 1.94794 A34 1.87310 0.00011 0.00000 0.00143 0.00144 1.87453 A35 1.87445 0.00015 0.00002 0.00132 0.00134 1.87579 A36 1.88691 0.00010 0.00000 0.00030 0.00030 1.88720 D1 3.12460 0.00046 -0.00017 0.02476 0.02459 -3.13400 D2 -0.96799 0.00014 -0.00033 0.01634 0.01601 -0.95198 D3 0.94859 -0.00031 -0.00014 0.01512 0.01497 0.96357 D4 -1.07863 0.00044 -0.00018 0.02476 0.02459 -1.05404 D5 1.11197 0.00012 -0.00033 0.01634 0.01601 1.12798 D6 3.02856 -0.00033 -0.00015 0.01512 0.01497 3.04353 D7 1.03035 0.00041 -0.00014 0.02382 0.02369 1.05404 D8 -3.06224 0.00008 -0.00029 0.01541 0.01511 -3.04712 D9 -1.14565 -0.00037 -0.00011 0.01419 0.01407 -1.13158 D10 -1.04070 -0.00035 0.00080 -0.01049 -0.00971 -1.05041 D11 3.10682 -0.00020 0.00090 -0.00905 -0.00815 3.09867 D12 1.05757 -0.00036 0.00084 -0.00807 -0.00723 1.05034 D13 3.04014 0.00005 0.00092 -0.00099 -0.00007 3.04007 D14 0.90448 0.00020 0.00103 0.00046 0.00148 0.90596 D15 -1.14477 0.00005 0.00097 0.00143 0.00241 -1.14237 D16 1.09832 0.00003 0.00081 -0.00207 -0.00125 1.09707 D17 -1.03734 0.00018 0.00091 -0.00062 0.00030 -1.03704 D18 -3.08658 0.00002 0.00086 0.00035 0.00122 -3.08536 D19 -3.11496 0.00010 -0.00027 0.00460 0.00432 -3.11064 D20 -1.02026 -0.00009 -0.00029 0.00191 0.00162 -1.01863 D21 1.08370 0.00023 -0.00028 0.00626 0.00598 1.08968 D22 -0.97794 0.00000 -0.00044 0.00319 0.00275 -0.97519 D23 1.11677 -0.00020 -0.00045 0.00050 0.00005 1.11681 D24 -3.06247 0.00013 -0.00044 0.00485 0.00441 -3.05806 D25 1.09009 0.00003 -0.00036 0.00089 0.00054 1.09063 D26 -3.09839 -0.00017 -0.00037 -0.00180 -0.00217 -3.10055 D27 -0.99443 0.00016 -0.00036 0.00256 0.00219 -0.99224 D28 -3.07106 0.00028 -0.00028 -0.01179 -0.01207 -3.08314 D29 -0.98978 0.00029 -0.00027 -0.01126 -0.01153 -1.00131 D30 1.11219 0.00025 -0.00027 -0.01215 -0.01243 1.09977 D31 1.05754 -0.00040 -0.00018 -0.01646 -0.01664 1.04090 D32 3.13882 -0.00038 -0.00016 -0.01593 -0.01609 3.12273 D33 -1.04239 -0.00043 -0.00017 -0.01682 -0.01699 -1.05938 D34 -1.02668 0.00003 -0.00022 -0.01295 -0.01317 -1.03985 D35 1.05460 0.00004 -0.00021 -0.01242 -0.01262 1.04197 D36 -3.12662 0.00000 -0.00021 -0.01331 -0.01352 -3.14013 D37 3.00420 -0.00032 0.00021 0.01698 0.01720 3.02139 D38 -1.19672 -0.00026 0.00021 0.01807 0.01828 -1.17844 D39 0.92770 -0.00034 0.00022 0.01644 0.01666 0.94436 D40 -1.15631 0.00049 0.00024 0.02480 0.02504 -1.13128 D41 0.92596 0.00055 0.00023 0.02588 0.02612 0.95207 D42 3.05037 0.00047 0.00024 0.02426 0.02450 3.07487 D43 0.93209 0.00001 0.00027 0.02029 0.02056 0.95265 D44 3.01436 0.00007 0.00027 0.02137 0.02164 3.03600 D45 -1.14441 -0.00001 0.00028 0.01974 0.02002 -1.12439 Item Value Threshold Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.055317 0.001800 NO RMS Displacement 0.013346 0.001200 NO Predicted change in Energy=-7.812166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117912 0.026756 -0.032219 2 6 0 0.042296 -0.000098 1.483248 3 6 0 1.488481 -0.034331 2.044731 4 6 0 2.264246 -1.277741 1.574317 5 1 0 3.268033 -1.284853 2.014291 6 1 0 1.751720 -2.196430 1.875076 7 1 0 2.383760 -1.295802 0.485229 8 6 0 1.452751 0.004078 3.585092 9 1 0 2.472117 0.040232 3.986376 10 1 0 0.920399 0.893493 3.945307 11 1 0 0.952353 -0.876512 3.996431 12 6 0 2.212037 1.241239 1.550261 13 1 0 3.196753 1.315237 2.025731 14 1 0 2.371030 1.235620 0.467077 15 1 0 1.652386 2.149082 1.808500 16 1 0 -0.489429 0.843085 1.930875 17 35 0 -1.033455 -1.572128 2.153511 18 1 0 -1.176894 0.057354 -0.301094 19 1 0 0.362599 0.918889 -0.450642 20 1 0 0.322916 -0.856697 -0.502098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524149 0.000000 3 C 2.626395 1.551736 0.000000 4 C 3.155527 2.564708 1.539211 0.000000 5 H 4.168110 3.512546 2.175209 1.095999 0.000000 6 H 3.475033 2.810611 2.184662 1.094133 1.774699 7 H 2.876678 2.856106 2.196561 1.095774 1.766377 8 C 3.943657 2.531234 1.541253 2.518888 2.724702 9 H 4.780956 3.488740 2.177863 2.756500 2.505684 10 H 4.201195 2.762481 2.189923 3.484505 3.739705 11 H 4.265136 2.812898 2.192221 2.783646 3.075385 12 C 3.067226 2.500637 1.547616 2.519636 2.776975 13 H 4.108813 3.460490 2.177129 2.792289 2.601092 14 H 2.811668 2.825350 2.209222 2.748521 3.090513 15 H 3.320613 2.705024 2.202263 3.488887 3.800601 16 H 2.158276 1.092730 2.166783 3.493961 4.318980 17 Br 2.858683 2.019349 2.955810 3.361095 4.313317 18 H 1.093011 2.161852 3.551834 4.140180 5.188439 19 H 1.096298 2.164963 2.898815 3.541456 4.401581 20 H 1.093437 2.180392 2.919103 2.873594 3.897338 6 7 8 9 10 6 H 0.000000 7 H 1.772647 0.000000 8 C 2.802814 3.487923 0.000000 9 H 3.158990 3.748443 1.096104 0.000000 10 H 3.811111 4.348169 1.097366 1.771318 0.000000 11 H 2.623227 3.814875 1.093177 1.774882 1.771031 12 C 3.483527 2.756875 2.499524 2.728501 2.743265 13 H 3.800345 3.138730 2.681844 2.448442 3.007396 14 H 3.760980 2.531520 3.475910 3.718150 3.784106 15 H 4.347157 3.762071 2.792342 3.140438 2.584232 16 H 3.776839 3.862634 2.685596 3.693293 2.459287 17 Br 2.867835 3.812725 3.273388 4.271784 3.620409 18 H 4.288594 3.889420 4.692581 5.630096 4.809334 19 H 4.128418 3.140988 4.279306 4.990916 4.431270 20 H 3.080150 2.326952 4.326959 5.056674 4.816592 11 12 13 14 15 11 H 0.000000 12 C 3.472092 0.000000 13 H 3.704694 1.095999 0.000000 14 H 4.350872 1.094805 1.765661 0.000000 15 H 3.798856 1.097304 1.768490 1.774901 0.000000 16 H 3.049962 2.757048 3.717508 3.237130 2.511568 17 Br 2.797082 4.337299 5.123267 4.724196 4.602193 18 H 4.886156 4.039054 5.111279 3.816564 4.102504 19 H 4.831950 2.743710 3.784435 2.230767 2.877611 20 H 4.542395 3.490314 4.400699 3.084130 4.017593 16 17 18 19 20 16 H 0.000000 17 Br 2.485716 0.000000 18 H 2.464076 2.949725 0.000000 19 H 2.530479 3.864680 1.770493 0.000000 20 H 3.077096 3.066569 1.767858 1.776774 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071168 2.069948 -0.014428 2 6 0 -0.130361 0.623200 -0.490292 3 6 0 -1.318154 -0.241419 0.009173 4 6 0 -1.343723 -0.361270 1.543498 5 1 0 -2.174824 -1.002847 1.857924 6 1 0 -0.413026 -0.797891 1.918055 7 1 0 -1.480975 0.612802 2.026269 8 6 0 -1.244081 -1.646106 -0.620772 9 1 0 -2.112758 -2.242456 -0.318763 10 1 0 -1.243977 -1.587544 -1.716575 11 1 0 -0.339120 -2.176307 -0.312601 12 6 0 -2.623725 0.433147 -0.476170 13 1 0 -3.479759 -0.212366 -0.248723 14 1 0 -2.800821 1.396368 0.013157 15 1 0 -2.614331 0.597903 -1.560994 16 1 0 -0.102876 0.586827 -1.582070 17 35 0 1.637568 -0.221807 -0.002275 18 1 0 0.801600 2.573163 -0.438366 19 1 0 -0.965585 2.614790 -0.338518 20 1 0 -0.001169 2.135807 1.074777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6342401 1.1193994 0.9650751 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.8127874087 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379251/Gau-3867.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003423 0.000712 0.000873 Ang= -0.41 deg. 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 canonical form, NReq=59256108. 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) = -2808.19197133 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000087544 -0.000109060 -0.000220004 2 6 0.000397388 0.000310393 0.000130777 3 6 -0.000525759 -0.000075919 -0.000038924 4 6 0.000155019 -0.000234287 -0.000316493 5 1 -0.000091604 0.000091470 0.000057751 6 1 -0.000080619 0.000004782 0.000073895 7 1 -0.000060813 0.000006813 0.000024387 8 6 0.000110784 0.000044772 0.000512098 9 1 -0.000033426 0.000007141 -0.000063716 10 1 -0.000039879 -0.000004759 -0.000038144 11 1 0.000045865 0.000031946 -0.000055394 12 6 0.000370520 0.000409760 -0.000177165 13 1 -0.000095297 -0.000141212 0.000033139 14 1 0.000022180 -0.000034778 0.000081036 15 1 -0.000050330 -0.000072175 0.000029990 16 1 0.000045914 0.000014220 0.000012086 17 35 -0.000068617 -0.000167836 -0.000141445 18 1 -0.000009547 -0.000018088 0.000045844 19 1 -0.000051651 -0.000043611 0.000045742 20 1 0.000047417 -0.000019572 0.000004541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525759 RMS 0.000162292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350726 RMS 0.000093600 Search for a local minimum. Step number 7 out of a maximum of 110 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 5 4 6 7 DE= -7.26D-05 DEPred=-7.81D-05 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 9.87D-02 DXNew= 4.2426D-01 2.9606D-01 Trust test= 9.29D-01 RLast= 9.87D-02 DXMaxT set to 2.96D-01 ITU= 1 0 -1 0 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00244 0.00304 0.00692 Eigenvalues --- 0.03113 0.04692 0.04881 0.05252 0.05290 Eigenvalues --- 0.05389 0.05410 0.05490 0.05523 0.05537 Eigenvalues --- 0.05557 0.05611 0.05895 0.10695 0.12905 Eigenvalues --- 0.15096 0.15446 0.15761 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16033 0.16264 0.16488 0.16866 0.19106 Eigenvalues --- 0.24822 0.28151 0.28414 0.28553 0.28741 Eigenvalues --- 0.31626 0.34665 0.34790 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34825 0.34993 0.35098 0.35895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.29702232D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95335 0.04665 Iteration 1 RMS(Cart)= 0.00435775 RMS(Int)= 0.00001223 Iteration 2 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88022 0.00011 -0.00027 0.00100 0.00073 2.88095 R2 2.06549 0.00000 0.00001 -0.00001 0.00001 2.06550 R3 2.07170 -0.00008 0.00005 -0.00030 -0.00026 2.07145 R4 2.06630 0.00003 0.00009 -0.00011 -0.00001 2.06628 R5 2.93236 -0.00020 -0.00023 -0.00016 -0.00039 2.93197 R6 2.06496 -0.00001 0.00005 -0.00012 -0.00007 2.06489 R7 3.81602 0.00012 -0.00005 0.00136 0.00131 3.81732 R8 2.90869 0.00012 -0.00025 0.00103 0.00078 2.90947 R9 2.91255 0.00035 -0.00020 0.00172 0.00152 2.91407 R10 2.92457 0.00027 -0.00024 0.00157 0.00133 2.92590 R11 2.07114 -0.00006 0.00005 -0.00025 -0.00020 2.07093 R12 2.06761 0.00005 0.00003 0.00008 0.00011 2.06772 R13 2.07071 -0.00003 0.00009 -0.00024 -0.00016 2.07056 R14 2.07134 -0.00005 0.00005 -0.00024 -0.00019 2.07115 R15 2.07372 0.00000 0.00003 -0.00002 0.00001 2.07373 R16 2.06581 -0.00007 0.00001 -0.00018 -0.00016 2.06564 R17 2.07114 -0.00009 0.00006 -0.00035 -0.00030 2.07084 R18 2.06888 -0.00007 0.00002 -0.00022 -0.00019 2.06869 R19 2.07360 -0.00002 0.00003 -0.00008 -0.00005 2.07355 A1 1.92509 -0.00008 -0.00012 -0.00020 -0.00033 1.92476 A2 1.92598 0.00000 0.00007 -0.00007 -0.00001 1.92597 A3 1.95052 -0.00002 -0.00001 0.00004 0.00003 1.95055 A4 1.88387 0.00003 0.00003 0.00003 0.00006 1.88393 A5 1.88338 0.00004 0.00004 0.00004 0.00008 1.88345 A6 1.89312 0.00002 0.00000 0.00018 0.00018 1.89330 A7 2.04669 0.00022 -0.00026 0.00147 0.00122 2.04791 A8 1.92044 0.00000 0.00033 0.00024 0.00056 1.92100 A9 1.86267 -0.00031 -0.00003 -0.00242 -0.00245 1.86023 A10 1.89896 -0.00008 0.00023 0.00003 0.00026 1.89921 A11 1.93822 0.00005 -0.00018 -0.00027 -0.00045 1.93777 A12 1.77778 0.00010 -0.00007 0.00084 0.00077 1.77855 A13 1.95730 -0.00018 -0.00033 -0.00050 -0.00083 1.95647 A14 1.91716 0.00011 0.00015 0.00059 0.00074 1.91790 A15 1.87752 0.00012 -0.00001 0.00107 0.00105 1.87857 A16 1.91480 0.00007 0.00015 -0.00014 0.00001 1.91481 A17 1.90979 0.00003 0.00008 -0.00042 -0.00035 1.90944 A18 1.88559 -0.00014 -0.00003 -0.00059 -0.00062 1.88497 A19 1.92213 -0.00015 0.00013 -0.00130 -0.00116 1.92097 A20 1.93712 -0.00010 -0.00001 -0.00059 -0.00060 1.93653 A21 1.95200 0.00001 -0.00011 0.00059 0.00048 1.95248 A22 1.88938 0.00010 0.00003 0.00017 0.00020 1.88958 A23 1.87443 0.00010 0.00005 0.00062 0.00066 1.87509 A24 1.88647 0.00006 -0.00010 0.00057 0.00048 1.88695 A25 1.92320 -0.00006 0.00002 -0.00041 -0.00039 1.92281 A26 1.93854 -0.00004 0.00006 -0.00025 -0.00018 1.93835 A27 1.94615 -0.00002 -0.00003 0.00003 0.00000 1.94615 A28 1.87994 0.00005 -0.00006 0.00042 0.00035 1.88030 A29 1.89074 0.00004 -0.00001 0.00014 0.00013 1.89087 A30 1.88316 0.00004 0.00001 0.00011 0.00012 1.88328 A31 1.91463 -0.00019 0.00000 -0.00136 -0.00135 1.91328 A32 1.96035 0.00003 0.00005 0.00035 0.00040 1.96076 A33 1.94794 -0.00009 0.00008 -0.00052 -0.00044 1.94749 A34 1.87453 0.00007 -0.00007 0.00035 0.00028 1.87481 A35 1.87579 0.00013 -0.00006 0.00066 0.00060 1.87638 A36 1.88720 0.00006 -0.00001 0.00059 0.00058 1.88778 D1 -3.13400 -0.00005 -0.00115 -0.00642 -0.00757 -3.14157 D2 -0.95198 0.00001 -0.00075 -0.00498 -0.00573 -0.95771 D3 0.96357 -0.00002 -0.00070 -0.00510 -0.00580 0.95777 D4 -1.05404 -0.00006 -0.00115 -0.00656 -0.00771 -1.06175 D5 1.12798 0.00001 -0.00075 -0.00512 -0.00587 1.12211 D6 3.04353 -0.00002 -0.00070 -0.00524 -0.00594 3.03759 D7 1.05404 -0.00004 -0.00111 -0.00636 -0.00746 1.04658 D8 -3.04712 0.00002 -0.00070 -0.00492 -0.00563 -3.05275 D9 -1.13158 -0.00001 -0.00066 -0.00504 -0.00569 -1.13727 D10 -1.05041 0.00010 0.00045 -0.00267 -0.00222 -1.05263 D11 3.09867 0.00006 0.00038 -0.00257 -0.00219 3.09648 D12 1.05034 0.00011 0.00034 -0.00280 -0.00246 1.04788 D13 3.04007 0.00000 0.00000 -0.00418 -0.00418 3.03589 D14 0.90596 -0.00005 -0.00007 -0.00408 -0.00415 0.90181 D15 -1.14237 0.00000 -0.00011 -0.00431 -0.00442 -1.14679 D16 1.09707 -0.00011 0.00006 -0.00507 -0.00501 1.09207 D17 -1.03704 -0.00015 -0.00001 -0.00496 -0.00498 -1.04201 D18 -3.08536 -0.00010 -0.00006 -0.00519 -0.00525 -3.09061 D19 -3.11064 0.00001 -0.00020 -0.00411 -0.00431 -3.11495 D20 -1.01863 -0.00003 -0.00008 -0.00513 -0.00520 -1.02384 D21 1.08968 -0.00002 -0.00028 -0.00440 -0.00468 1.08500 D22 -0.97519 0.00007 -0.00013 -0.00379 -0.00392 -0.97911 D23 1.11681 0.00003 0.00000 -0.00481 -0.00481 1.11200 D24 -3.05806 0.00004 -0.00021 -0.00408 -0.00429 -3.06235 D25 1.09063 -0.00005 -0.00002 -0.00485 -0.00487 1.08576 D26 -3.10055 -0.00009 0.00010 -0.00586 -0.00576 -3.10631 D27 -0.99224 -0.00008 -0.00010 -0.00514 -0.00524 -0.99748 D28 -3.08314 -0.00006 0.00056 0.00385 0.00441 -3.07872 D29 -1.00131 -0.00006 0.00054 0.00395 0.00448 -0.99683 D30 1.09977 -0.00005 0.00058 0.00394 0.00452 1.10428 D31 1.04090 0.00004 0.00078 0.00417 0.00495 1.04585 D32 3.12273 0.00005 0.00075 0.00427 0.00502 3.12775 D33 -1.05938 0.00005 0.00079 0.00426 0.00505 -1.05433 D34 -1.03985 0.00006 0.00061 0.00512 0.00573 -1.03412 D35 1.04197 0.00006 0.00059 0.00521 0.00580 1.04777 D36 -3.14013 0.00007 0.00063 0.00520 0.00583 -3.13430 D37 3.02139 0.00007 -0.00080 0.00006 -0.00074 3.02065 D38 -1.17844 0.00005 -0.00085 -0.00018 -0.00104 -1.17948 D39 0.94436 0.00009 -0.00078 0.00045 -0.00032 0.94404 D40 -1.13128 -0.00006 -0.00117 -0.00014 -0.00131 -1.13259 D41 0.95207 -0.00007 -0.00122 -0.00039 -0.00161 0.95047 D42 3.07487 -0.00003 -0.00114 0.00025 -0.00089 3.07398 D43 0.95265 -0.00004 -0.00096 -0.00090 -0.00186 0.95079 D44 3.03600 -0.00006 -0.00101 -0.00115 -0.00216 3.03384 D45 -1.12439 -0.00002 -0.00093 -0.00051 -0.00144 -1.12583 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.015945 0.001800 NO RMS Displacement 0.004358 0.001200 NO Predicted change in Energy=-4.227975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118934 0.028969 -0.032929 2 6 0 0.042447 0.000303 1.482769 3 6 0 1.488185 -0.034218 2.044822 4 6 0 2.262666 -1.279177 1.575033 5 1 0 3.267622 -1.283863 2.012090 6 1 0 1.751273 -2.196780 1.881195 7 1 0 2.378327 -1.300883 0.485680 8 6 0 1.452947 0.005488 3.585967 9 1 0 2.472401 0.045939 3.986347 10 1 0 0.917219 0.893194 3.945407 11 1 0 0.956261 -0.876630 3.998302 12 6 0 2.214428 1.240474 1.549822 13 1 0 3.198097 1.312503 2.027397 14 1 0 2.375533 1.233702 0.467060 15 1 0 1.655394 2.149034 1.806757 16 1 0 -0.490541 0.841511 1.932509 17 35 0 -1.031307 -1.576463 2.147169 18 1 0 -1.178378 0.051833 -0.300764 19 1 0 0.354161 0.925632 -0.449759 20 1 0 0.328388 -0.850099 -0.504874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 C 2.627522 1.551532 0.000000 4 C 3.157342 2.564167 1.539625 0.000000 5 H 4.168261 3.511555 2.174646 1.095891 0.000000 6 H 3.480733 2.811761 2.184643 1.094191 1.774787 7 H 2.876417 2.853701 2.197208 1.095692 1.766654 8 C 3.945601 2.532385 1.542059 2.519893 2.726272 9 H 4.782246 3.489220 2.178216 2.759412 2.509669 10 H 4.200911 2.761714 2.190506 3.485412 3.741883 11 H 4.269306 2.816375 2.192871 2.782259 3.074616 12 C 3.068782 2.502003 1.548320 2.520239 2.774020 13 H 4.110364 3.460724 2.176640 2.792215 2.597342 14 H 2.814913 2.827760 2.210055 2.748619 3.085624 15 H 3.320746 2.706216 2.202549 3.489284 3.798187 16 H 2.158995 1.092691 2.166765 3.493602 4.318257 17 Br 2.857037 2.020041 2.955814 3.356483 4.310993 18 H 1.093014 2.161958 3.552427 4.138960 5.186550 19 H 1.096162 2.165194 2.903490 3.550121 4.408041 20 H 1.093431 2.180751 2.917489 2.872552 3.893888 6 7 8 9 10 6 H 0.000000 7 H 1.772933 0.000000 8 C 2.800933 3.489228 0.000000 9 H 3.159348 3.751993 1.096005 0.000000 10 H 3.808484 4.349543 1.097372 1.771471 0.000000 11 H 2.618583 3.813237 1.093091 1.774812 1.771045 12 C 3.484112 2.760029 2.500186 2.725824 2.746303 13 H 3.798650 3.143040 2.680108 2.443011 3.009482 14 H 3.762670 2.534655 3.476673 3.715581 3.787020 15 H 4.347508 3.764280 2.793092 3.137056 2.587636 16 H 3.776185 3.861810 2.685145 3.691912 2.456872 17 Br 2.863265 3.802907 3.277839 4.276767 3.623482 18 H 4.289529 3.885677 4.693900 5.630945 4.809302 19 H 4.139411 3.151137 4.282649 4.993980 4.431204 20 H 3.087309 2.320917 4.328007 5.056752 4.815682 11 12 13 14 15 11 H 0.000000 12 C 3.472775 0.000000 13 H 3.701702 1.095842 0.000000 14 H 4.351724 1.094703 1.765636 0.000000 15 H 3.800828 1.097276 1.768728 1.775167 0.000000 16 H 3.051679 2.760884 3.719797 3.242798 2.516042 17 Br 2.804797 4.338981 5.123312 4.725077 4.605819 18 H 4.888834 4.043349 5.114993 3.823173 4.107329 19 H 4.836932 2.749189 3.791298 2.240850 2.877808 20 H 4.546814 3.485602 4.395961 3.078585 4.012403 16 17 18 19 20 16 H 0.000000 17 Br 2.486987 0.000000 18 H 2.466621 2.943697 0.000000 19 H 2.528992 3.863164 1.770424 0.000000 20 H 3.077828 3.067525 1.767904 1.776773 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067345 2.070001 -0.015515 2 6 0 -0.130670 0.623126 -0.491699 3 6 0 -1.318456 -0.240408 0.009024 4 6 0 -1.338624 -0.363484 1.543590 5 1 0 -2.172651 -1.000723 1.858715 6 1 0 -0.409239 -0.807536 1.912798 7 1 0 -1.467542 0.610095 2.029454 8 6 0 -1.249839 -1.644648 -0.624496 9 1 0 -2.121369 -2.237604 -0.324386 10 1 0 -1.248533 -1.583308 -1.720151 11 1 0 -0.347527 -2.179435 -0.316790 12 6 0 -2.625661 0.437211 -0.469872 13 1 0 -3.480447 -0.209235 -0.241143 14 1 0 -2.800780 1.398755 0.023222 15 1 0 -2.619509 0.605014 -1.554224 16 1 0 -0.103707 0.586232 -1.583434 17 35 0 1.637283 -0.222756 -0.002422 18 1 0 0.809923 2.568931 -0.435217 19 1 0 -0.957459 2.618809 -0.344266 20 1 0 -0.002480 2.135670 1.074013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6338727 1.1191636 0.9648435 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.7488891716 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379251/Gau-3867.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000611 -0.000518 0.000598 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.19197402 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000036505 0.000029676 -0.000017932 2 6 0.000232359 0.000061519 0.000027821 3 6 -0.000256719 -0.000091402 -0.000143818 4 6 0.000067884 -0.000040539 0.000027946 5 1 0.000013534 0.000012194 0.000024173 6 1 -0.000014705 0.000038962 -0.000010733 7 1 -0.000038967 0.000026095 0.000014673 8 6 -0.000019620 0.000020120 0.000016773 9 1 -0.000000148 -0.000015082 -0.000023243 10 1 0.000001927 -0.000000245 -0.000038649 11 1 -0.000047326 -0.000025008 -0.000043157 12 6 0.000034540 0.000080142 -0.000000416 13 1 -0.000013807 -0.000048079 0.000029402 14 1 -0.000044551 -0.000044248 -0.000003656 15 1 -0.000012814 -0.000032191 0.000003152 16 1 -0.000036482 0.000010310 -0.000016996 17 35 -0.000005474 -0.000025759 0.000084437 18 1 0.000024891 0.000015608 0.000053244 19 1 0.000054571 0.000045494 -0.000001231 20 1 0.000024401 -0.000017568 0.000018209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256719 RMS 0.000059440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348817 RMS 0.000052123 Search for a local minimum. Step number 8 out of a maximum of 110 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 5 4 6 7 8 DE= -2.70D-06 DEPred=-4.23D-06 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 4.9791D-01 9.5178D-02 Trust test= 6.38D-01 RLast= 3.17D-02 DXMaxT set to 2.96D-01 ITU= 1 1 0 -1 0 1 0 0 Eigenvalues --- 0.00235 0.00237 0.00249 0.00327 0.00702 Eigenvalues --- 0.03076 0.04714 0.04869 0.05283 0.05337 Eigenvalues --- 0.05393 0.05408 0.05459 0.05532 0.05540 Eigenvalues --- 0.05563 0.05611 0.05962 0.10594 0.12920 Eigenvalues --- 0.14093 0.15377 0.15665 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16018 Eigenvalues --- 0.16145 0.16174 0.16399 0.16853 0.20642 Eigenvalues --- 0.24705 0.27882 0.28221 0.28545 0.29193 Eigenvalues --- 0.33616 0.34612 0.34786 0.34803 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34984 0.35099 0.35288 0.36926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.22799678D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81603 0.17258 0.01139 Iteration 1 RMS(Cart)= 0.00098895 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 -0.00008 -0.00020 -0.00007 -0.00027 2.88068 R2 2.06550 -0.00003 0.00000 -0.00008 -0.00008 2.06542 R3 2.07145 0.00005 0.00006 0.00005 0.00011 2.07155 R4 2.06628 0.00002 0.00002 0.00000 0.00002 2.06631 R5 2.93197 -0.00035 0.00002 -0.00110 -0.00108 2.93089 R6 2.06489 0.00002 0.00003 -0.00001 0.00002 2.06490 R7 3.81732 0.00006 -0.00025 0.00090 0.00065 3.81797 R8 2.90947 -0.00003 -0.00021 0.00014 -0.00006 2.90941 R9 2.91407 -0.00009 -0.00033 0.00016 -0.00017 2.91390 R10 2.92590 -0.00006 -0.00030 0.00026 -0.00004 2.92586 R11 2.07093 0.00002 0.00005 -0.00001 0.00004 2.07097 R12 2.06772 -0.00003 -0.00001 -0.00006 -0.00007 2.06765 R13 2.07056 -0.00002 0.00005 -0.00011 -0.00006 2.07050 R14 2.07115 0.00000 0.00005 -0.00007 -0.00002 2.07113 R15 2.07373 -0.00002 0.00000 -0.00005 -0.00004 2.07369 R16 2.06564 0.00002 0.00003 -0.00003 0.00001 2.06565 R17 2.07084 -0.00001 0.00007 -0.00011 -0.00004 2.07080 R18 2.06869 0.00000 0.00004 -0.00006 -0.00002 2.06867 R19 2.07355 -0.00002 0.00002 -0.00007 -0.00005 2.07350 A1 1.92476 -0.00007 0.00003 -0.00034 -0.00031 1.92445 A2 1.92597 -0.00002 0.00002 -0.00012 -0.00010 1.92587 A3 1.95055 -0.00003 -0.00001 -0.00013 -0.00013 1.95042 A4 1.88393 0.00004 0.00000 0.00020 0.00020 1.88413 A5 1.88345 0.00005 -0.00001 0.00025 0.00024 1.88369 A6 1.89330 0.00002 -0.00003 0.00017 0.00013 1.89343 A7 2.04791 -0.00012 -0.00029 0.00006 -0.00022 2.04768 A8 1.92100 0.00000 -0.00002 0.00000 -0.00002 1.92098 A9 1.86023 0.00015 0.00044 -0.00002 0.00043 1.86065 A10 1.89921 0.00007 0.00001 0.00032 0.00033 1.89954 A11 1.93777 -0.00007 0.00004 -0.00019 -0.00015 1.93761 A12 1.77855 -0.00003 -0.00016 -0.00022 -0.00038 1.77817 A13 1.95647 0.00006 0.00007 0.00040 0.00047 1.95694 A14 1.91790 -0.00004 -0.00010 0.00012 0.00002 1.91792 A15 1.87857 -0.00003 -0.00020 -0.00003 -0.00023 1.87834 A16 1.91481 -0.00001 0.00004 -0.00004 0.00000 1.91480 A17 1.90944 -0.00002 0.00008 -0.00024 -0.00016 1.90928 A18 1.88497 0.00004 0.00011 -0.00023 -0.00013 1.88485 A19 1.92097 -0.00001 0.00025 -0.00031 -0.00006 1.92091 A20 1.93653 -0.00002 0.00011 -0.00029 -0.00018 1.93635 A21 1.95248 -0.00006 -0.00012 -0.00018 -0.00029 1.95219 A22 1.88958 0.00003 -0.00003 0.00025 0.00022 1.88980 A23 1.87509 0.00004 -0.00011 0.00035 0.00024 1.87533 A24 1.88695 0.00003 -0.00011 0.00021 0.00010 1.88705 A25 1.92281 -0.00002 0.00008 -0.00018 -0.00011 1.92270 A26 1.93835 -0.00003 0.00005 -0.00025 -0.00020 1.93816 A27 1.94615 -0.00006 -0.00001 -0.00033 -0.00034 1.94581 A28 1.88030 0.00003 -0.00008 0.00031 0.00023 1.88053 A29 1.89087 0.00005 -0.00003 0.00030 0.00027 1.89114 A30 1.88328 0.00004 -0.00002 0.00019 0.00017 1.88346 A31 1.91328 -0.00004 0.00025 -0.00051 -0.00026 1.91301 A32 1.96076 -0.00007 -0.00006 -0.00033 -0.00040 1.96036 A33 1.94749 -0.00002 0.00010 -0.00028 -0.00018 1.94731 A34 1.87481 0.00007 -0.00007 0.00046 0.00039 1.87520 A35 1.87638 0.00004 -0.00012 0.00045 0.00032 1.87670 A36 1.88778 0.00004 -0.00011 0.00029 0.00018 1.88796 D1 -3.14157 -0.00001 0.00111 0.00008 0.00120 -3.14037 D2 -0.95771 -0.00001 0.00087 0.00058 0.00145 -0.95626 D3 0.95777 0.00003 0.00090 0.00031 0.00121 0.95898 D4 -1.06175 -0.00001 0.00114 0.00004 0.00118 -1.06056 D5 1.12211 -0.00001 0.00090 0.00054 0.00144 1.12355 D6 3.03759 0.00003 0.00092 0.00027 0.00119 3.03878 D7 1.04658 -0.00001 0.00110 0.00009 0.00119 1.04777 D8 -3.05275 -0.00001 0.00086 0.00058 0.00144 -3.05131 D9 -1.13727 0.00003 0.00089 0.00031 0.00120 -1.13607 D10 -1.05263 -0.00001 0.00052 0.00037 0.00089 -1.05174 D11 3.09648 -0.00001 0.00050 0.00006 0.00056 3.09704 D12 1.04788 -0.00003 0.00053 0.00029 0.00083 1.04871 D13 3.03589 0.00001 0.00077 0.00004 0.00080 3.03669 D14 0.90181 0.00001 0.00075 -0.00027 0.00048 0.90229 D15 -1.14679 0.00000 0.00079 -0.00004 0.00075 -1.14604 D16 1.09207 0.00004 0.00094 0.00023 0.00116 1.09323 D17 -1.04201 0.00005 0.00091 -0.00008 0.00083 -1.04118 D18 -3.09061 0.00003 0.00095 0.00015 0.00110 -3.08951 D19 -3.11495 0.00000 0.00074 -0.00102 -0.00028 -3.11523 D20 -1.02384 0.00001 0.00094 -0.00109 -0.00016 -1.02399 D21 1.08500 -0.00001 0.00079 -0.00114 -0.00035 1.08465 D22 -0.97911 -0.00002 0.00069 -0.00063 0.00006 -0.97905 D23 1.11200 -0.00001 0.00088 -0.00070 0.00018 1.11219 D24 -3.06235 -0.00003 0.00074 -0.00075 -0.00001 -3.06236 D25 1.08576 0.00001 0.00089 -0.00108 -0.00019 1.08557 D26 -3.10631 0.00003 0.00109 -0.00115 -0.00007 -3.10638 D27 -0.99748 0.00001 0.00094 -0.00120 -0.00026 -0.99774 D28 -3.07872 0.00001 -0.00067 -0.00056 -0.00124 -3.07996 D29 -0.99683 0.00002 -0.00069 -0.00045 -0.00114 -0.99797 D30 1.10428 0.00001 -0.00069 -0.00059 -0.00128 1.10300 D31 1.04585 -0.00003 -0.00072 -0.00111 -0.00183 1.04402 D32 3.12775 -0.00002 -0.00074 -0.00100 -0.00174 3.12601 D33 -1.05433 -0.00003 -0.00074 -0.00115 -0.00188 -1.05621 D34 -1.03412 -0.00002 -0.00090 -0.00066 -0.00157 -1.03569 D35 1.04777 -0.00001 -0.00092 -0.00055 -0.00147 1.04630 D36 -3.13430 -0.00002 -0.00092 -0.00070 -0.00161 -3.13592 D37 3.02065 -0.00002 -0.00006 0.00054 0.00048 3.02114 D38 -1.17948 -0.00001 -0.00002 0.00056 0.00054 -1.17894 D39 0.94404 -0.00003 -0.00013 0.00050 0.00037 0.94440 D40 -1.13259 0.00002 -0.00004 0.00086 0.00082 -1.13177 D41 0.95047 0.00003 0.00000 0.00088 0.00088 0.95135 D42 3.07398 0.00001 -0.00012 0.00082 0.00070 3.07469 D43 0.95079 0.00002 0.00011 0.00054 0.00065 0.95144 D44 3.03384 0.00002 0.00015 0.00056 0.00071 3.03455 D45 -1.12583 0.00001 0.00004 0.00050 0.00053 -1.12529 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.003868 0.001800 NO RMS Displacement 0.000989 0.001200 YES Predicted change in Energy=-6.002696D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118353 0.028529 -0.032754 2 6 0 0.042713 0.000437 1.482845 3 6 0 1.487922 -0.034298 2.044660 4 6 0 2.262966 -1.278810 1.574723 5 1 0 3.267928 -1.283027 2.011820 6 1 0 1.751812 -2.196553 1.880736 7 1 0 2.378411 -1.300084 0.485370 8 6 0 1.452747 0.005235 3.585723 9 1 0 2.472290 0.044253 3.985990 10 1 0 0.918113 0.893608 3.945078 11 1 0 0.954773 -0.876377 3.997595 12 6 0 2.213882 1.240645 1.549952 13 1 0 3.197727 1.312191 2.027186 14 1 0 2.374176 1.234080 0.467080 15 1 0 1.654785 2.148924 1.807626 16 1 0 -0.490319 0.841868 1.932137 17 35 0 -1.031606 -1.575809 2.148602 18 1 0 -1.177759 0.052842 -0.300442 19 1 0 0.356208 0.924339 -0.449901 20 1 0 0.327774 -0.851523 -0.504026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524392 0.000000 3 C 2.626730 1.550959 0.000000 4 C 3.156548 2.564067 1.539592 0.000000 5 H 4.167416 3.511283 2.174586 1.095911 0.000000 6 H 3.479935 2.811779 2.184457 1.094155 1.774915 7 H 2.875325 2.853384 2.196946 1.095659 1.766800 8 C 3.944904 2.531860 1.541971 2.519791 2.726109 9 H 4.781420 3.488624 2.178052 2.758355 2.508397 10 H 4.200687 2.761643 2.190270 3.485200 3.741237 11 H 4.267806 2.815071 2.192556 2.782739 3.075606 12 C 3.068143 2.501318 1.548300 2.520055 2.773672 13 H 4.109443 3.459931 2.176413 2.791377 2.596213 14 H 2.813518 2.826548 2.209748 2.748428 3.085586 15 H 3.320706 2.705597 2.202382 3.489053 3.797659 16 H 2.158860 1.092699 2.166510 3.493652 4.318096 17 Br 2.857665 2.020383 2.955517 3.357343 4.311662 18 H 1.092973 2.161576 3.551472 4.138615 5.186062 19 H 1.096218 2.165036 2.902170 3.548055 4.405751 20 H 1.093443 2.180539 2.917121 2.872061 3.893608 6 7 8 9 10 6 H 0.000000 7 H 1.772944 0.000000 8 C 2.800766 3.488968 0.000000 9 H 3.157910 3.751053 1.095994 0.000000 10 H 3.808629 4.349062 1.097350 1.771593 0.000000 11 H 2.619013 3.813397 1.093095 1.774979 1.771143 12 C 3.483856 2.759658 2.499985 2.726244 2.745192 13 H 3.797816 3.142047 2.679949 2.443530 3.008349 14 H 3.762313 2.534234 3.476352 3.715917 3.785830 15 H 4.347175 3.763995 2.792463 3.137391 2.585963 16 H 3.776479 3.861438 2.685109 3.692093 2.457293 17 Br 2.864348 3.804022 3.276740 4.275264 3.623085 18 H 4.289487 3.885132 4.692985 5.629958 4.808743 19 H 4.137577 3.148348 4.281753 4.992943 4.430860 20 H 3.086110 2.320608 4.327313 5.055848 4.815445 11 12 13 14 15 11 H 0.000000 12 C 3.472476 0.000000 13 H 3.701782 1.095820 0.000000 14 H 4.351238 1.094692 1.765862 0.000000 15 H 3.799793 1.097250 1.768897 1.775254 0.000000 16 H 3.050701 2.760035 3.719129 3.241227 2.515029 17 Br 2.802442 4.338662 5.122748 4.724653 4.605062 18 H 4.887153 4.042037 5.113579 3.821080 4.106192 19 H 4.835398 2.747801 3.789540 2.238076 2.877905 20 H 4.545144 3.486172 4.396058 3.079049 4.013400 16 17 18 19 20 16 H 0.000000 17 Br 2.486968 0.000000 18 H 2.465673 2.944772 0.000000 19 H 2.529331 3.863805 1.770565 0.000000 20 H 3.077619 3.067399 1.768036 1.776914 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068861 2.069936 -0.015388 2 6 0 -0.131125 0.623161 -0.491555 3 6 0 -1.318033 -0.240623 0.009045 4 6 0 -1.339488 -0.362921 1.543622 5 1 0 -2.173501 -1.000441 1.858281 6 1 0 -0.410118 -0.806200 1.913688 7 1 0 -1.469258 0.610963 2.028575 8 6 0 -1.248244 -1.645079 -0.623656 9 1 0 -2.118856 -2.238801 -0.322438 10 1 0 -1.247798 -1.584173 -1.719314 11 1 0 -0.344919 -2.178297 -0.316184 12 6 0 -2.625337 0.435853 -0.471131 13 1 0 -3.479727 -0.210900 -0.241891 14 1 0 -2.800684 1.397848 0.020975 15 1 0 -2.618604 0.602447 -1.555639 16 1 0 -0.103779 0.586313 -1.583290 17 35 0 1.637406 -0.222384 -0.002375 18 1 0 0.807484 2.569529 -0.436120 19 1 0 -0.959985 2.617747 -0.343250 20 1 0 -0.002934 2.135460 1.074098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6341920 1.1192495 0.9649474 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.7723854882 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379251/Gau-3867.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 0.000093 -0.000208 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.19197495 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000001330 0.000000999 -0.000030892 2 6 0.000066516 0.000012033 0.000034731 3 6 -0.000083187 -0.000018747 -0.000020021 4 6 0.000015105 -0.000017113 0.000021807 5 1 -0.000006765 -0.000001890 0.000007317 6 1 -0.000007811 0.000001073 -0.000006898 7 1 -0.000009587 -0.000000811 -0.000000563 8 6 -0.000007493 -0.000004552 0.000017407 9 1 -0.000008054 -0.000006334 0.000002926 10 1 -0.000001932 -0.000001249 -0.000008748 11 1 -0.000016413 -0.000006679 -0.000008520 12 6 0.000030976 0.000030960 -0.000005383 13 1 0.000000412 -0.000010633 0.000009401 14 1 0.000002942 -0.000005859 0.000006587 15 1 0.000004706 -0.000007683 -0.000002132 16 1 -0.000012243 0.000012923 -0.000010518 17 35 0.000001892 0.000006291 -0.000003531 18 1 0.000008251 0.000008936 -0.000000695 19 1 0.000014488 0.000005888 -0.000001042 20 1 0.000009526 0.000002447 -0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083187 RMS 0.000018241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065297 RMS 0.000008924 Search for a local minimum. Step number 9 out of a maximum of 110 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 5 4 6 7 8 9 DE= -9.26D-07 DEPred=-6.00D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 7.14D-03 DXMaxT set to 2.96D-01 ITU= 0 1 1 0 -1 0 1 0 0 Eigenvalues --- 0.00233 0.00237 0.00248 0.00326 0.00700 Eigenvalues --- 0.03035 0.04703 0.04927 0.05285 0.05334 Eigenvalues --- 0.05388 0.05420 0.05436 0.05536 0.05542 Eigenvalues --- 0.05565 0.05594 0.06068 0.10416 0.13037 Eigenvalues --- 0.13524 0.15371 0.15658 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16012 0.16019 Eigenvalues --- 0.16109 0.16175 0.16377 0.16769 0.20470 Eigenvalues --- 0.24515 0.27139 0.28195 0.28574 0.29245 Eigenvalues --- 0.33385 0.34611 0.34794 0.34809 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34822 Eigenvalues --- 0.34977 0.35060 0.35379 0.36207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.85675392D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18061 -0.15030 -0.03011 -0.00020 Iteration 1 RMS(Cart)= 0.00017533 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88068 0.00001 -0.00003 0.00008 0.00006 2.88074 R2 2.06542 0.00000 -0.00001 0.00000 -0.00001 2.06541 R3 2.07155 0.00000 0.00001 0.00000 0.00001 2.07156 R4 2.06631 0.00000 0.00000 -0.00001 0.00000 2.06631 R5 2.93089 -0.00007 -0.00021 -0.00009 -0.00029 2.93059 R6 2.06490 0.00001 0.00000 0.00003 0.00003 2.06493 R7 3.81797 0.00000 0.00016 -0.00007 0.00009 3.81806 R8 2.90941 0.00000 0.00001 0.00003 0.00004 2.90945 R9 2.91390 0.00000 0.00002 0.00001 0.00003 2.91393 R10 2.92586 0.00003 0.00003 0.00012 0.00015 2.92602 R11 2.07097 0.00000 0.00000 -0.00001 -0.00001 2.07096 R12 2.06765 0.00000 -0.00001 0.00000 -0.00001 2.06764 R13 2.07050 0.00000 -0.00002 0.00002 0.00000 2.07050 R14 2.07113 0.00000 -0.00001 0.00000 -0.00001 2.07112 R15 2.07369 -0.00001 -0.00001 -0.00001 -0.00002 2.07367 R16 2.06565 0.00000 0.00000 0.00001 0.00000 2.06566 R17 2.07080 0.00000 -0.00002 0.00000 -0.00001 2.07079 R18 2.06867 0.00000 -0.00001 0.00000 -0.00001 2.06866 R19 2.07350 -0.00001 -0.00001 -0.00001 -0.00002 2.07348 A1 1.92445 -0.00001 -0.00007 0.00000 -0.00006 1.92439 A2 1.92587 0.00000 -0.00002 -0.00002 -0.00003 1.92583 A3 1.95042 0.00000 -0.00002 0.00001 -0.00001 1.95041 A4 1.88413 0.00001 0.00004 0.00000 0.00004 1.88417 A5 1.88369 0.00001 0.00005 0.00001 0.00006 1.88375 A6 1.89343 0.00000 0.00003 -0.00001 0.00002 1.89345 A7 2.04768 0.00000 0.00000 0.00005 0.00004 2.04773 A8 1.92098 -0.00001 0.00001 -0.00006 -0.00005 1.92094 A9 1.86065 0.00001 0.00000 -0.00005 -0.00004 1.86061 A10 1.89954 0.00001 0.00007 0.00011 0.00017 1.89971 A11 1.93761 -0.00002 -0.00004 -0.00007 -0.00011 1.93750 A12 1.77817 0.00000 -0.00005 0.00001 -0.00003 1.77814 A13 1.95694 0.00000 0.00006 -0.00001 0.00005 1.95699 A14 1.91792 -0.00001 0.00003 0.00000 0.00003 1.91794 A15 1.87834 0.00000 -0.00001 0.00004 0.00003 1.87838 A16 1.91480 0.00000 0.00000 -0.00008 -0.00008 1.91473 A17 1.90928 -0.00001 -0.00004 -0.00003 -0.00007 1.90922 A18 1.88485 0.00001 -0.00004 0.00008 0.00004 1.88489 A19 1.92091 0.00000 -0.00005 0.00003 -0.00002 1.92088 A20 1.93635 0.00000 -0.00005 0.00007 0.00002 1.93636 A21 1.95219 -0.00001 -0.00004 -0.00006 -0.00010 1.95209 A22 1.88980 0.00000 0.00005 0.00003 0.00008 1.88988 A23 1.87533 0.00001 0.00006 0.00000 0.00007 1.87540 A24 1.88705 0.00000 0.00003 -0.00007 -0.00004 1.88701 A25 1.92270 0.00000 -0.00003 0.00003 0.00000 1.92270 A26 1.93816 -0.00001 -0.00004 -0.00002 -0.00006 1.93809 A27 1.94581 -0.00001 -0.00006 -0.00003 -0.00009 1.94572 A28 1.88053 0.00000 0.00005 -0.00001 0.00005 1.88057 A29 1.89114 0.00001 0.00005 0.00000 0.00006 1.89119 A30 1.88346 0.00001 0.00004 0.00003 0.00006 1.88352 A31 1.91301 0.00000 -0.00009 0.00005 -0.00004 1.91298 A32 1.96036 -0.00001 -0.00006 -0.00001 -0.00007 1.96029 A33 1.94731 0.00000 -0.00005 0.00001 -0.00004 1.94728 A34 1.87520 0.00001 0.00008 -0.00001 0.00007 1.87527 A35 1.87670 0.00001 0.00008 0.00001 0.00008 1.87679 A36 1.88796 0.00000 0.00005 -0.00005 0.00000 1.88796 D1 -3.14037 -0.00001 -0.00001 0.00002 0.00001 -3.14036 D2 -0.95626 0.00000 0.00009 0.00015 0.00025 -0.95601 D3 0.95898 0.00001 0.00005 0.00012 0.00017 0.95915 D4 -1.06056 -0.00001 -0.00002 0.00002 0.00000 -1.06056 D5 1.12355 0.00000 0.00008 0.00015 0.00023 1.12378 D6 3.03878 0.00001 0.00004 0.00012 0.00016 3.03894 D7 1.04777 -0.00001 -0.00001 0.00000 -0.00001 1.04776 D8 -3.05131 0.00000 0.00009 0.00013 0.00023 -3.05108 D9 -1.13607 0.00000 0.00005 0.00010 0.00015 -1.13592 D10 -1.05174 0.00000 0.00009 0.00010 0.00019 -1.05155 D11 3.09704 0.00001 0.00003 0.00020 0.00023 3.09727 D12 1.04871 0.00000 0.00007 0.00008 0.00016 1.04887 D13 3.03669 0.00000 0.00002 0.00004 0.00006 3.03676 D14 0.90229 0.00001 -0.00004 0.00015 0.00011 0.90240 D15 -1.14604 0.00000 0.00000 0.00003 0.00003 -1.14601 D16 1.09323 0.00000 0.00006 0.00001 0.00006 1.09329 D17 -1.04118 0.00001 0.00000 0.00011 0.00011 -1.04107 D18 -3.08951 0.00000 0.00004 -0.00001 0.00003 -3.08948 D19 -3.11523 0.00000 -0.00018 0.00005 -0.00013 -3.11536 D20 -1.02399 0.00001 -0.00019 0.00015 -0.00004 -1.02403 D21 1.08465 0.00000 -0.00020 0.00006 -0.00014 1.08451 D22 -0.97905 -0.00001 -0.00011 -0.00002 -0.00012 -0.97917 D23 1.11219 0.00000 -0.00011 0.00008 -0.00003 1.11216 D24 -3.06236 -0.00001 -0.00013 0.00000 -0.00013 -3.06249 D25 1.08557 0.00000 -0.00018 0.00002 -0.00016 1.08541 D26 -3.10638 0.00000 -0.00019 0.00012 -0.00007 -3.10645 D27 -0.99774 0.00000 -0.00021 0.00004 -0.00017 -0.99791 D28 -3.07996 0.00000 -0.00009 -0.00026 -0.00035 -3.08031 D29 -0.99797 0.00000 -0.00007 -0.00026 -0.00033 -0.99830 D30 1.10300 0.00000 -0.00010 -0.00026 -0.00036 1.10264 D31 1.04402 0.00000 -0.00018 -0.00019 -0.00038 1.04364 D32 3.12601 0.00000 -0.00017 -0.00019 -0.00036 3.12565 D33 -1.05621 0.00000 -0.00019 -0.00020 -0.00039 -1.05660 D34 -1.03569 0.00000 -0.00011 -0.00016 -0.00028 -1.03596 D35 1.04630 0.00000 -0.00009 -0.00017 -0.00026 1.04604 D36 -3.13592 0.00000 -0.00012 -0.00017 -0.00029 -3.13620 D37 3.02114 0.00000 0.00007 -0.00020 -0.00013 3.02101 D38 -1.17894 0.00000 0.00007 -0.00018 -0.00011 -1.17905 D39 0.94440 0.00000 0.00006 -0.00024 -0.00019 0.94422 D40 -1.13177 0.00000 0.00011 -0.00020 -0.00009 -1.13186 D41 0.95135 0.00000 0.00012 -0.00019 -0.00007 0.95128 D42 3.07469 0.00000 0.00010 -0.00025 -0.00014 3.07454 D43 0.95144 0.00000 0.00007 -0.00026 -0.00020 0.95124 D44 3.03455 0.00000 0.00007 -0.00025 -0.00018 3.03437 D45 -1.12529 0.00000 0.00006 -0.00031 -0.00025 -1.12555 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000889 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-2.582188D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5244 -DE/DX = 0.0 ! ! R2 R(1,18) 1.093 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.551 -DE/DX = -0.0001 ! ! R6 R(2,16) 1.0927 -DE/DX = 0.0 ! ! R7 R(2,17) 2.0204 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5396 -DE/DX = 0.0 ! ! R9 R(3,8) 1.542 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5483 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0959 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0957 -DE/DX = 0.0 ! ! R14 R(8,9) 1.096 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0973 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0931 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0958 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0947 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.2629 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.344 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.7508 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.9529 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.9277 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.4858 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3236 -DE/DX = 0.0 ! ! A8 A(1,2,16) 110.0642 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.6075 -DE/DX = 0.0 ! ! A10 A(3,2,16) 108.8356 -DE/DX = 0.0 ! ! A11 A(3,2,17) 111.0171 -DE/DX = 0.0 ! ! A12 A(16,2,17) 101.8816 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1245 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.8887 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.6212 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.7102 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.3939 -DE/DX = 0.0 ! ! A18 A(8,3,12) 107.9937 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.0598 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9445 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8523 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2777 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4488 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.1199 -DE/DX = 0.0 ! ! A25 A(3,8,9) 110.1626 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.0482 -DE/DX = 0.0 ! ! A27 A(3,8,11) 111.4868 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.7462 -DE/DX = 0.0 ! ! A29 A(9,8,11) 108.3542 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.9141 -DE/DX = 0.0 ! ! A31 A(3,12,13) 109.6076 -DE/DX = 0.0 ! ! A32 A(3,12,14) 112.3204 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.5729 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.4412 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.5272 -DE/DX = 0.0 ! ! A36 A(14,12,15) 108.1724 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -179.93 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -54.7895 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 54.9454 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -60.7659 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 64.3746 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 174.1095 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 60.0325 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) -174.827 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -65.0921 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -60.2603 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 177.4471 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 60.0866 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 173.9897 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) 51.6971 -DE/DX = 0.0 ! ! D15 D(16,2,3,12) -65.6633 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 62.6373 -DE/DX = 0.0 ! ! D17 D(17,2,3,8) -59.6553 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -177.0158 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.4894 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -58.6704 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 62.1458 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -56.0954 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 63.7236 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -175.4601 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 62.1986 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) -177.9825 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -57.1662 -DE/DX = 0.0 ! ! D28 D(2,3,8,9) -176.4687 -DE/DX = 0.0 ! ! D29 D(2,3,8,10) -57.1795 -DE/DX = 0.0 ! ! D30 D(2,3,8,11) 63.1971 -DE/DX = 0.0 ! ! D31 D(4,3,8,9) 59.8178 -DE/DX = 0.0 ! ! D32 D(4,3,8,10) 179.107 -DE/DX = 0.0 ! ! D33 D(4,3,8,11) -60.5164 -DE/DX = 0.0 ! ! D34 D(12,3,8,9) -59.3406 -DE/DX = 0.0 ! ! D35 D(12,3,8,10) 59.9486 -DE/DX = 0.0 ! ! D36 D(12,3,8,11) -179.6747 -DE/DX = 0.0 ! ! D37 D(2,3,12,13) 173.0984 -DE/DX = 0.0 ! ! D38 D(2,3,12,14) -67.548 -DE/DX = 0.0 ! ! D39 D(2,3,12,15) 54.1104 -DE/DX = 0.0 ! ! D40 D(4,3,12,13) -64.8455 -DE/DX = 0.0 ! ! D41 D(4,3,12,14) 54.5081 -DE/DX = 0.0 ! ! D42 D(4,3,12,15) 176.1665 -DE/DX = 0.0 ! ! D43 D(8,3,12,13) 54.5134 -DE/DX = 0.0 ! ! D44 D(8,3,12,14) 173.867 -DE/DX = 0.0 ! ! D45 D(8,3,12,15) -64.4746 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118353 0.028529 -0.032754 2 6 0 0.042713 0.000437 1.482845 3 6 0 1.487922 -0.034298 2.044660 4 6 0 2.262966 -1.278810 1.574723 5 1 0 3.267928 -1.283027 2.011820 6 1 0 1.751812 -2.196553 1.880736 7 1 0 2.378411 -1.300084 0.485370 8 6 0 1.452747 0.005235 3.585723 9 1 0 2.472290 0.044253 3.985990 10 1 0 0.918113 0.893608 3.945078 11 1 0 0.954773 -0.876377 3.997595 12 6 0 2.213882 1.240645 1.549952 13 1 0 3.197727 1.312191 2.027186 14 1 0 2.374176 1.234080 0.467080 15 1 0 1.654785 2.148924 1.807626 16 1 0 -0.490319 0.841868 1.932137 17 35 0 -1.031606 -1.575809 2.148602 18 1 0 -1.177759 0.052842 -0.300442 19 1 0 0.356208 0.924339 -0.449901 20 1 0 0.327774 -0.851523 -0.504026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524392 0.000000 3 C 2.626730 1.550959 0.000000 4 C 3.156548 2.564067 1.539592 0.000000 5 H 4.167416 3.511283 2.174586 1.095911 0.000000 6 H 3.479935 2.811779 2.184457 1.094155 1.774915 7 H 2.875325 2.853384 2.196946 1.095659 1.766800 8 C 3.944904 2.531860 1.541971 2.519791 2.726109 9 H 4.781420 3.488624 2.178052 2.758355 2.508397 10 H 4.200687 2.761643 2.190270 3.485200 3.741237 11 H 4.267806 2.815071 2.192556 2.782739 3.075606 12 C 3.068143 2.501318 1.548300 2.520055 2.773672 13 H 4.109443 3.459931 2.176413 2.791377 2.596213 14 H 2.813518 2.826548 2.209748 2.748428 3.085586 15 H 3.320706 2.705597 2.202382 3.489053 3.797659 16 H 2.158860 1.092699 2.166510 3.493652 4.318096 17 Br 2.857665 2.020383 2.955517 3.357343 4.311662 18 H 1.092973 2.161576 3.551472 4.138615 5.186062 19 H 1.096218 2.165036 2.902170 3.548055 4.405751 20 H 1.093443 2.180539 2.917121 2.872061 3.893608 6 7 8 9 10 6 H 0.000000 7 H 1.772944 0.000000 8 C 2.800766 3.488968 0.000000 9 H 3.157910 3.751053 1.095994 0.000000 10 H 3.808629 4.349062 1.097350 1.771593 0.000000 11 H 2.619013 3.813397 1.093095 1.774979 1.771143 12 C 3.483856 2.759658 2.499985 2.726244 2.745192 13 H 3.797816 3.142047 2.679949 2.443530 3.008349 14 H 3.762313 2.534234 3.476352 3.715917 3.785830 15 H 4.347175 3.763995 2.792463 3.137391 2.585963 16 H 3.776479 3.861438 2.685109 3.692093 2.457293 17 Br 2.864348 3.804022 3.276740 4.275264 3.623085 18 H 4.289487 3.885132 4.692985 5.629958 4.808743 19 H 4.137577 3.148348 4.281753 4.992943 4.430860 20 H 3.086110 2.320608 4.327313 5.055848 4.815445 11 12 13 14 15 11 H 0.000000 12 C 3.472476 0.000000 13 H 3.701782 1.095820 0.000000 14 H 4.351238 1.094692 1.765862 0.000000 15 H 3.799793 1.097250 1.768897 1.775254 0.000000 16 H 3.050701 2.760035 3.719129 3.241227 2.515029 17 Br 2.802442 4.338662 5.122748 4.724653 4.605062 18 H 4.887153 4.042037 5.113579 3.821080 4.106192 19 H 4.835398 2.747801 3.789540 2.238076 2.877905 20 H 4.545144 3.486172 4.396058 3.079049 4.013400 16 17 18 19 20 16 H 0.000000 17 Br 2.486968 0.000000 18 H 2.465673 2.944772 0.000000 19 H 2.529331 3.863805 1.770565 0.000000 20 H 3.077619 3.067399 1.768036 1.776914 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068861 2.069936 -0.015388 2 6 0 -0.131125 0.623161 -0.491555 3 6 0 -1.318033 -0.240623 0.009045 4 6 0 -1.339488 -0.362921 1.543622 5 1 0 -2.173501 -1.000441 1.858281 6 1 0 -0.410118 -0.806200 1.913688 7 1 0 -1.469258 0.610963 2.028575 8 6 0 -1.248244 -1.645079 -0.623656 9 1 0 -2.118856 -2.238801 -0.322438 10 1 0 -1.247798 -1.584173 -1.719314 11 1 0 -0.344919 -2.178297 -0.316184 12 6 0 -2.625337 0.435853 -0.471131 13 1 0 -3.479727 -0.210900 -0.241891 14 1 0 -2.800684 1.397848 0.020975 15 1 0 -2.618604 0.602447 -1.555639 16 1 0 -0.103779 0.586313 -1.583290 17 35 0 1.637406 -0.222384 -0.002375 18 1 0 0.807484 2.569529 -0.436120 19 1 0 -0.959985 2.617747 -0.343250 20 1 0 -0.002934 2.135460 1.074098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6341920 1.1192495 0.9649474 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88561 -61.84755 -56.36764 -56.36412 -56.36402 Alpha occ. eigenvalues -- -10.24538 -10.21083 -10.18866 -10.18363 -10.17394 Alpha occ. eigenvalues -- -10.17328 -8.55801 -6.51098 -6.49928 -6.49913 Alpha occ. eigenvalues -- -2.62668 -2.62348 -2.62337 -2.61402 -2.61401 Alpha occ. eigenvalues -- -0.84387 -0.77245 -0.71973 -0.68862 -0.68364 Alpha occ. eigenvalues -- -0.62529 -0.53286 -0.47331 -0.45465 -0.44486 Alpha occ. eigenvalues -- -0.43328 -0.41038 -0.39461 -0.38443 -0.37288 Alpha occ. eigenvalues -- -0.36806 -0.34939 -0.33311 -0.32794 -0.31768 Alpha occ. eigenvalues -- -0.26344 -0.26216 Alpha virt. eigenvalues -- 0.00249 0.07391 0.11554 0.12331 0.12987 Alpha virt. eigenvalues -- 0.13881 0.15271 0.15463 0.16833 0.18431 Alpha virt. eigenvalues -- 0.18470 0.19814 0.20688 0.21268 0.23001 Alpha virt. eigenvalues -- 0.23420 0.23547 0.24620 0.25561 0.32953 Alpha virt. eigenvalues -- 0.42426 0.44580 0.45455 0.47089 0.48078 Alpha virt. eigenvalues -- 0.49377 0.50833 0.51471 0.53259 0.54424 Alpha virt. eigenvalues -- 0.58067 0.58956 0.60038 0.65249 0.67419 Alpha virt. eigenvalues -- 0.69067 0.70112 0.72619 0.74380 0.76552 Alpha virt. eigenvalues -- 0.80447 0.84347 0.86193 0.86938 0.88642 Alpha virt. eigenvalues -- 0.89211 0.90052 0.90994 0.91322 0.92831 Alpha virt. eigenvalues -- 0.93837 0.94583 0.95603 0.96784 0.98027 Alpha virt. eigenvalues -- 1.00187 1.01517 1.02720 1.04919 1.10840 Alpha virt. eigenvalues -- 1.30423 1.37882 1.43814 1.48831 1.53686 Alpha virt. eigenvalues -- 1.58392 1.62054 1.66170 1.68789 1.72242 Alpha virt. eigenvalues -- 1.73972 1.79486 1.85064 1.87415 1.89229 Alpha virt. eigenvalues -- 1.94572 1.97690 2.08128 2.09229 2.09761 Alpha virt. eigenvalues -- 2.11818 2.12787 2.19625 2.23476 2.25814 Alpha virt. eigenvalues -- 2.26707 2.26826 2.27418 2.34256 2.34883 Alpha virt. eigenvalues -- 2.47616 2.56278 2.67794 2.71569 2.73574 Alpha virt. eigenvalues -- 2.74484 4.11361 4.24713 4.30344 4.31471 Alpha virt. eigenvalues -- 4.43466 4.66819 8.68161 73.80507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.138972 0.354846 -0.037475 -0.007501 0.000015 -0.000155 2 C 0.354846 5.047238 0.361026 -0.055798 0.005594 -0.006690 3 C -0.037475 0.361026 4.793870 0.385044 -0.029879 -0.029287 4 C -0.007501 -0.055798 0.385044 5.161035 0.367713 0.369593 5 H 0.000015 0.005594 -0.029879 0.367713 0.576033 -0.027447 6 H -0.000155 -0.006690 -0.029287 0.369593 -0.027447 0.537539 7 H 0.002100 -0.005583 -0.028559 0.366012 -0.030694 -0.028952 8 C 0.004831 -0.055793 0.390637 -0.060632 -0.005944 -0.004081 9 H -0.000132 0.005302 -0.029052 -0.005394 0.004278 -0.000113 10 H 0.000008 -0.005480 -0.030455 0.005654 0.000004 -0.000035 11 H 0.000083 -0.006756 -0.027816 -0.004182 -0.000097 0.002881 12 C -0.005376 -0.054102 0.367245 -0.061162 -0.004043 0.005398 13 H 0.000137 0.005024 -0.026985 -0.004000 0.003303 -0.000068 14 H 0.001629 -0.005908 -0.027408 -0.005121 -0.000139 -0.000011 15 H -0.000794 -0.004332 -0.031072 0.005775 -0.000045 -0.000178 16 H -0.046131 0.363379 -0.040263 0.006060 -0.000146 0.000129 17 Br -0.058062 0.252439 -0.043534 -0.013049 0.000153 0.013185 18 H 0.373322 -0.027434 0.004382 0.000061 0.000000 -0.000022 19 H 0.356006 -0.029558 -0.004607 -0.000023 -0.000011 0.000002 20 H 0.376215 -0.032583 -0.006396 0.003379 -0.000101 0.000370 7 8 9 10 11 12 1 C 0.002100 0.004831 -0.000132 0.000008 0.000083 -0.005376 2 C -0.005583 -0.055793 0.005302 -0.005480 -0.006756 -0.054102 3 C -0.028559 0.390637 -0.029052 -0.030455 -0.027816 0.367245 4 C 0.366012 -0.060632 -0.005394 0.005654 -0.004182 -0.061162 5 H -0.030694 -0.005944 0.004278 0.000004 -0.000097 -0.004043 6 H -0.028952 -0.004081 -0.000113 -0.000035 0.002881 0.005398 7 H 0.578112 0.005413 -0.000033 -0.000192 -0.000019 -0.005107 8 C 0.005413 5.162762 0.364540 0.365013 0.369551 -0.061249 9 H -0.000033 0.364540 0.579600 -0.030453 -0.027147 -0.005516 10 H -0.000192 0.365013 -0.030453 0.582803 -0.028660 -0.004723 11 H -0.000019 0.369551 -0.027147 -0.028660 0.534573 0.005409 12 C -0.005107 -0.061249 -0.005516 -0.004723 0.005409 5.174507 13 H -0.000199 -0.006452 0.004571 -0.000179 0.000014 0.368691 14 H 0.004171 0.005584 -0.000006 -0.000042 -0.000182 0.366757 15 H -0.000020 -0.004214 -0.000152 0.003782 -0.000073 0.365311 16 H -0.000071 -0.006645 -0.000092 0.005741 -0.000043 -0.005007 17 Br 0.000059 -0.013999 0.000357 0.000101 0.012586 0.004621 18 H -0.000042 -0.000114 0.000002 -0.000004 -0.000001 0.000064 19 H 0.000008 -0.000014 -0.000003 -0.000009 -0.000010 0.002621 20 H 0.002860 0.000029 0.000001 0.000002 0.000000 -0.000397 13 14 15 16 17 18 1 C 0.000137 0.001629 -0.000794 -0.046131 -0.058062 0.373322 2 C 0.005024 -0.005908 -0.004332 0.363379 0.252439 -0.027434 3 C -0.026985 -0.027408 -0.031072 -0.040263 -0.043534 0.004382 4 C -0.004000 -0.005121 0.005775 0.006060 -0.013049 0.000061 5 H 0.003303 -0.000139 -0.000045 -0.000146 0.000153 0.000000 6 H -0.000068 -0.000011 -0.000178 0.000129 0.013185 -0.000022 7 H -0.000199 0.004171 -0.000020 -0.000071 0.000059 -0.000042 8 C -0.006452 0.005584 -0.004214 -0.006645 -0.013999 -0.000114 9 H 0.004571 -0.000006 -0.000152 -0.000092 0.000357 0.000002 10 H -0.000179 -0.000042 0.003782 0.005741 0.000101 -0.000004 11 H 0.000014 -0.000182 -0.000073 -0.000043 0.012586 -0.000001 12 C 0.368691 0.366757 0.365311 -0.005007 0.004621 0.000064 13 H 0.563984 -0.029172 -0.029276 -0.000130 -0.000122 0.000000 14 H -0.029172 0.570823 -0.031444 -0.000160 -0.000041 -0.000024 15 H -0.029276 -0.031444 0.579143 0.005223 -0.000012 -0.000047 16 H -0.000130 -0.000160 0.005223 0.590865 -0.043332 -0.003951 17 Br -0.000122 -0.000041 -0.000012 -0.043332 35.064562 -0.000937 18 H 0.000000 -0.000024 -0.000047 -0.003951 -0.000937 0.541561 19 H -0.000006 0.002276 0.000563 -0.001789 0.005399 -0.028213 20 H -0.000029 0.000208 0.000080 0.005128 -0.001267 -0.028284 19 20 1 C 0.356006 0.376215 2 C -0.029558 -0.032583 3 C -0.004607 -0.006396 4 C -0.000023 0.003379 5 H -0.000011 -0.000101 6 H 0.000002 0.000370 7 H 0.000008 0.002860 8 C -0.000014 0.000029 9 H -0.000003 0.000001 10 H -0.000009 0.000002 11 H -0.000010 0.000000 12 C 0.002621 -0.000397 13 H -0.000006 -0.000029 14 H 0.002276 0.000208 15 H 0.000563 0.000080 16 H -0.001789 0.005128 17 Br 0.005399 -0.001267 18 H -0.028213 -0.028284 19 H 0.570974 -0.028716 20 H -0.028716 0.540475 Mulliken charges: 1 1 C -0.452537 2 C -0.104832 3 C 0.090585 4 C -0.453465 5 H 0.141455 6 H 0.167942 7 H 0.140735 8 C -0.449223 9 H 0.139442 10 H 0.137125 11 H 0.169887 12 C -0.453943 13 H 0.150896 14 H 0.148210 15 H 0.141782 16 H 0.171232 17 Br -0.179107 18 H 0.169680 19 H 0.155109 20 H 0.169025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041278 2 C 0.066400 3 C 0.090585 4 C -0.003334 8 C -0.002768 12 C -0.013055 17 Br -0.179107 Electronic spatial extent (au): = 1312.0527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0935 Y= 0.8681 Z= -0.3530 Tot= 2.2936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6949 YY= -57.1020 ZZ= -58.0058 XY= 0.0978 XZ= 0.2732 YZ= -0.6199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4273 YY= 1.1656 ZZ= 0.2617 XY= 0.0978 XZ= 0.2732 YZ= -0.6199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.4325 YYY= -3.4188 ZZZ= -2.6469 XYY= 16.8072 XXY= -5.0780 XXZ= 2.0067 XZZ= 16.5783 YZZ= -0.9123 YYZ= 0.7645 XYZ= -0.4760 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.7848 YYYY= -463.8028 ZZZZ= -254.9410 XXXY= -10.1621 XXXZ= -0.4168 YYYX= -12.4351 YYYZ= -2.7504 ZZZX= 3.0887 ZZZY= 0.5107 XXYY= -224.1337 XXZZ= -198.1967 YYZZ= -120.0010 XXYZ= -3.3636 YYXZ= -2.2231 ZZXY= -4.3528 N-N= 5.457723854882D+02 E-N=-7.771533353154D+03 KE= 2.790014559285D+03 B after Tr= 0.045857 0.001068 0.030732 Rot= 0.999963 0.000895 -0.003732 -0.007719 Ang= 0.99 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 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,3,B7,2,A6,1,D5,0 H,8,B8,3,A7,2,D6,0 H,8,B9,3,A8,2,D7,0 H,8,B10,3,A9,2,D8,0 C,3,B11,2,A10,1,D9,0 H,12,B12,3,A11,2,D10,0 H,12,B13,3,A12,2,D11,0 H,12,B14,3,A13,2,D12,0 H,2,B15,1,A14,3,D13,0 Br,2,B16,1,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.52439197 B2=1.5509586 B3=1.53959232 B4=1.09591062 B5=1.09415524 B6=1.09565909 B7=1.54197136 B8=1.09599406 B9=1.0973496 B10=1.09309503 B11=1.54829986 B12=1.09582039 B13=1.09469158 B14=1.09724954 B15=1.09269927 B16=2.02038268 B17=1.0929728 B18=1.09621825 B19=1.0934434 A1=117.32355969 A2=112.12454494 A3=110.05977812 A4=110.94453032 A5=111.85230182 A6=109.88865132 A7=110.16263766 A8=111.04815345 A9=111.48681254 A10=107.62124042 A11=109.60759797 A12=112.32037961 A13=111.57290602 A14=110.06415751 A15=106.60750795 A16=110.26291263 A17=110.34404621 A18=111.75082523 D1=-60.2603207 D2=-178.4893947 D3=-58.67043959 D4=62.14582108 D5=177.44709742 D6=-176.46869802 D7=-57.1795223 D8=63.19713326 D9=60.08662422 D10=173.09838488 D11=-67.54801682 D12=54.11038767 D13=125.14049928 D14=-125.12459908 D15=-179.9299947 D16=-60.76587553 D17=60.0325262 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C6H13Br1\BESSELMAN\25-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H13Br (R)-3-brom o-2,2-dimethylbutane\\0,1\C,-0.094400268,0.0368392464,-0.0339953535\C, 0.0666649619,0.0087473589,1.4816034465\C,1.5118743285,-0.0259881435,2. 0434182761\C,2.2869187329,-1.2705000052,1.573481132\H,3.2918803486,-1. 2747168215,2.0105789056\H,1.7757638489,-2.1882428931,1.8794948098\H,2. 4023629899,-1.2917745876,0.4841286398\C,1.4766993872,0.0135450441,3.58 44813895\H,2.4962419382,0.0525632705,3.9847482279\H,0.9420651216,0.901 9177477,3.9438367672\H,0.9787250728,-0.8680668134,3.9963537734\C,2.237 8341428,1.2489547157,1.5487107649\H,3.221679332,1.3205012775,2.0259445 164\H,2.3981279413,1.242389843,0.4658384508\H,1.6787373681,2.157234096 4,1.8063848239\H,-0.4663668914,0.8501780099,1.9308953398\Br,-1.0076539 025,-1.5674988622,2.1473609161\H,-1.1538064337,0.0611522425,-0.3016835 841\H,0.3801606288,0.9326488339,-0.4511423086\H,0.3517264076,-0.843213 3129,-0.505266997\\Version=EM64L-G09RevD.01\State=1-A\HF=-2808.1919749 \RMSD=4.054e-09\RMSF=1.824e-05\Dipole=0.5546149,0.6476065,-0.2954907\Q uadrupole=-0.7093789,0.2771027,0.4322763,-0.6832774,0.4731141,-0.37725 64\PG=C01 [X(C6H13Br1)]\\@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 28 minutes 52.1 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat May 25 06:14:48 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-13362/379251/Gau-3867.chk" -------------------------------------- C6H13Br (R)-3-bromo-2,2-dimethylbutane -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1183525702,0.0285293742,-0.0327539516 C,0,0.0427126597,0.0004374868,1.4828448483 C,0,1.4879220263,-0.0342980157,2.0446596779 C,0,2.2629664307,-1.2788098774,1.5747225339 H,0,3.2679280463,-1.2830266936,2.0118203075 H,0,1.7518115466,-2.1965527652,1.8807362117 H,0,2.3784106876,-1.3000844598,0.4853700416 C,0,1.4527470849,0.0052351719,3.5857227914 H,0,2.472289636,0.0442533983,3.9859896298 H,0,0.9181128194,0.8936078755,3.9450781691 H,0,0.9547727706,-0.8763766855,3.9975951753 C,0,2.2138818406,1.2406448435,1.5499521667 H,0,3.1977270297,1.3121914053,2.0271859183 H,0,2.3741756391,1.2340799708,0.4670798527 H,0,1.6547850658,2.1489242242,1.8076262257 H,0,-0.4903191936,0.8418681378,1.9321367417 Br,0,-1.0316062047,-1.5758087344,2.148602318 H,0,-1.1777587359,0.0528423703,-0.3004421823 H,0,0.3562083265,0.9243389617,-0.4499009067 H,0,0.3277741054,-0.8515231851,-0.5040255952 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5244 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.093 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0962 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0934 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.551 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0927 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.0204 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5396 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.542 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5483 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0959 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0942 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0957 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.096 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0973 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0931 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0958 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0947 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 110.2629 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 110.344 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 111.7508 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 107.9529 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 107.9277 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 108.4858 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.3236 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 110.0642 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 106.6075 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 108.8356 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 111.0171 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 101.8816 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.1245 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.8887 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.6212 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.7102 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.3939 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 107.9937 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.0598 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 110.9445 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.8523 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.2777 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.4488 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.1199 calculate D2E/DX2 analytically ! ! A25 A(3,8,9) 110.1626 calculate D2E/DX2 analytically ! ! A26 A(3,8,10) 111.0482 calculate D2E/DX2 analytically ! ! A27 A(3,8,11) 111.4868 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 107.7462 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 108.3542 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 107.9141 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 109.6076 calculate D2E/DX2 analytically ! ! A32 A(3,12,14) 112.3204 calculate D2E/DX2 analytically ! ! A33 A(3,12,15) 111.5729 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 107.4412 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 107.5272 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 108.1724 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -179.93 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -54.7895 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 54.9454 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) -60.7659 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,16) 64.3746 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,17) 174.1095 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 60.0325 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,16) -174.827 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,17) -65.0921 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -60.2603 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 177.4471 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 60.0866 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 173.9897 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,8) 51.6971 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,12) -65.6633 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,4) 62.6373 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,8) -59.6553 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,12) -177.0158 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -178.4894 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -58.6704 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 62.1458 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -56.0954 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 63.7236 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -175.4601 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) 62.1986 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,6) -177.9825 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,7) -57.1662 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,9) -176.4687 calculate D2E/DX2 analytically ! ! D29 D(2,3,8,10) -57.1795 calculate D2E/DX2 analytically ! ! D30 D(2,3,8,11) 63.1971 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,9) 59.8178 calculate D2E/DX2 analytically ! ! D32 D(4,3,8,10) 179.107 calculate D2E/DX2 analytically ! ! D33 D(4,3,8,11) -60.5164 calculate D2E/DX2 analytically ! ! D34 D(12,3,8,9) -59.3406 calculate D2E/DX2 analytically ! ! D35 D(12,3,8,10) 59.9486 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,11) -179.6747 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,13) 173.0984 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,14) -67.548 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,15) 54.1104 calculate D2E/DX2 analytically ! ! D40 D(4,3,12,13) -64.8455 calculate D2E/DX2 analytically ! ! D41 D(4,3,12,14) 54.5081 calculate D2E/DX2 analytically ! ! D42 D(4,3,12,15) 176.1665 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,13) 54.5134 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,14) 173.867 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,15) -64.4746 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 -0.118353 0.028529 -0.032754 2 6 0 0.042713 0.000437 1.482845 3 6 0 1.487922 -0.034298 2.044660 4 6 0 2.262966 -1.278810 1.574723 5 1 0 3.267928 -1.283027 2.011820 6 1 0 1.751812 -2.196553 1.880736 7 1 0 2.378411 -1.300084 0.485370 8 6 0 1.452747 0.005235 3.585723 9 1 0 2.472290 0.044253 3.985990 10 1 0 0.918113 0.893608 3.945078 11 1 0 0.954773 -0.876377 3.997595 12 6 0 2.213882 1.240645 1.549952 13 1 0 3.197727 1.312191 2.027186 14 1 0 2.374176 1.234080 0.467080 15 1 0 1.654785 2.148924 1.807626 16 1 0 -0.490319 0.841868 1.932137 17 35 0 -1.031606 -1.575809 2.148602 18 1 0 -1.177759 0.052842 -0.300442 19 1 0 0.356208 0.924339 -0.449901 20 1 0 0.327774 -0.851523 -0.504026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524392 0.000000 3 C 2.626730 1.550959 0.000000 4 C 3.156548 2.564067 1.539592 0.000000 5 H 4.167416 3.511283 2.174586 1.095911 0.000000 6 H 3.479935 2.811779 2.184457 1.094155 1.774915 7 H 2.875325 2.853384 2.196946 1.095659 1.766800 8 C 3.944904 2.531860 1.541971 2.519791 2.726109 9 H 4.781420 3.488624 2.178052 2.758355 2.508397 10 H 4.200687 2.761643 2.190270 3.485200 3.741237 11 H 4.267806 2.815071 2.192556 2.782739 3.075606 12 C 3.068143 2.501318 1.548300 2.520055 2.773672 13 H 4.109443 3.459931 2.176413 2.791377 2.596213 14 H 2.813518 2.826548 2.209748 2.748428 3.085586 15 H 3.320706 2.705597 2.202382 3.489053 3.797659 16 H 2.158860 1.092699 2.166510 3.493652 4.318096 17 Br 2.857665 2.020383 2.955517 3.357343 4.311662 18 H 1.092973 2.161576 3.551472 4.138615 5.186062 19 H 1.096218 2.165036 2.902170 3.548055 4.405751 20 H 1.093443 2.180539 2.917121 2.872061 3.893608 6 7 8 9 10 6 H 0.000000 7 H 1.772944 0.000000 8 C 2.800766 3.488968 0.000000 9 H 3.157910 3.751053 1.095994 0.000000 10 H 3.808629 4.349062 1.097350 1.771593 0.000000 11 H 2.619013 3.813397 1.093095 1.774979 1.771143 12 C 3.483856 2.759658 2.499985 2.726244 2.745192 13 H 3.797816 3.142047 2.679949 2.443530 3.008349 14 H 3.762313 2.534234 3.476352 3.715917 3.785830 15 H 4.347175 3.763995 2.792463 3.137391 2.585963 16 H 3.776479 3.861438 2.685109 3.692093 2.457293 17 Br 2.864348 3.804022 3.276740 4.275264 3.623085 18 H 4.289487 3.885132 4.692985 5.629958 4.808743 19 H 4.137577 3.148348 4.281753 4.992943 4.430860 20 H 3.086110 2.320608 4.327313 5.055848 4.815445 11 12 13 14 15 11 H 0.000000 12 C 3.472476 0.000000 13 H 3.701782 1.095820 0.000000 14 H 4.351238 1.094692 1.765862 0.000000 15 H 3.799793 1.097250 1.768897 1.775254 0.000000 16 H 3.050701 2.760035 3.719129 3.241227 2.515029 17 Br 2.802442 4.338662 5.122748 4.724653 4.605062 18 H 4.887153 4.042037 5.113579 3.821080 4.106192 19 H 4.835398 2.747801 3.789540 2.238076 2.877905 20 H 4.545144 3.486172 4.396058 3.079049 4.013400 16 17 18 19 20 16 H 0.000000 17 Br 2.486968 0.000000 18 H 2.465673 2.944772 0.000000 19 H 2.529331 3.863805 1.770565 0.000000 20 H 3.077619 3.067399 1.768036 1.776914 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068861 2.069936 -0.015388 2 6 0 -0.131125 0.623161 -0.491555 3 6 0 -1.318033 -0.240623 0.009045 4 6 0 -1.339488 -0.362921 1.543622 5 1 0 -2.173501 -1.000441 1.858281 6 1 0 -0.410118 -0.806200 1.913688 7 1 0 -1.469258 0.610963 2.028575 8 6 0 -1.248244 -1.645079 -0.623656 9 1 0 -2.118856 -2.238801 -0.322438 10 1 0 -1.247798 -1.584173 -1.719314 11 1 0 -0.344919 -2.178297 -0.316184 12 6 0 -2.625337 0.435853 -0.471131 13 1 0 -3.479727 -0.210900 -0.241891 14 1 0 -2.800684 1.397848 0.020975 15 1 0 -2.618604 0.602447 -1.555639 16 1 0 -0.103779 0.586313 -1.583290 17 35 0 1.637406 -0.222384 -0.002375 18 1 0 0.807484 2.569529 -0.436120 19 1 0 -0.959985 2.617747 -0.343250 20 1 0 -0.002934 2.135460 1.074098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6341920 1.1192495 0.9649474 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.7723854882 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379251/Gau-3867.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.19197495 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 146 NBasis= 146 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 146 NOA= 42 NOB= 42 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.19762669D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=59176733. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.93D-15 1.59D-09 XBig12= 7.14D+01 4.70D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.93D-15 1.59D-09 XBig12= 5.67D+00 4.17D-01. 60 vectors produced by pass 2 Test12= 6.93D-15 1.59D-09 XBig12= 1.28D-01 4.07D-02. 60 vectors produced by pass 3 Test12= 6.93D-15 1.59D-09 XBig12= 2.74D-04 2.22D-03. 60 vectors produced by pass 4 Test12= 6.93D-15 1.59D-09 XBig12= 2.82D-07 6.63D-05. 20 vectors produced by pass 5 Test12= 6.93D-15 1.59D-09 XBig12= 1.51D-10 1.83D-06. 3 vectors produced by pass 6 Test12= 6.93D-15 1.59D-09 XBig12= 9.43D-14 7.21D-08. 1 vectors produced by pass 7 Test12= 6.93D-15 1.59D-09 XBig12= 7.76D-17 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 324 with 63 vectors. Isotropic polarizability for W= 0.000000 80.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88561 -61.84755 -56.36764 -56.36412 -56.36402 Alpha occ. eigenvalues -- -10.24538 -10.21083 -10.18866 -10.18363 -10.17394 Alpha occ. eigenvalues -- -10.17328 -8.55801 -6.51098 -6.49928 -6.49913 Alpha occ. eigenvalues -- -2.62668 -2.62348 -2.62337 -2.61402 -2.61401 Alpha occ. eigenvalues -- -0.84387 -0.77245 -0.71973 -0.68862 -0.68364 Alpha occ. eigenvalues -- -0.62529 -0.53286 -0.47331 -0.45465 -0.44487 Alpha occ. eigenvalues -- -0.43328 -0.41038 -0.39461 -0.38443 -0.37288 Alpha occ. eigenvalues -- -0.36806 -0.34939 -0.33311 -0.32794 -0.31768 Alpha occ. eigenvalues -- -0.26344 -0.26216 Alpha virt. eigenvalues -- 0.00249 0.07391 0.11554 0.12331 0.12987 Alpha virt. eigenvalues -- 0.13881 0.15271 0.15463 0.16833 0.18431 Alpha virt. eigenvalues -- 0.18470 0.19814 0.20688 0.21268 0.23001 Alpha virt. eigenvalues -- 0.23420 0.23547 0.24620 0.25561 0.32953 Alpha virt. eigenvalues -- 0.42426 0.44580 0.45455 0.47089 0.48078 Alpha virt. eigenvalues -- 0.49377 0.50833 0.51471 0.53259 0.54424 Alpha virt. eigenvalues -- 0.58067 0.58956 0.60038 0.65249 0.67419 Alpha virt. eigenvalues -- 0.69067 0.70112 0.72619 0.74380 0.76552 Alpha virt. eigenvalues -- 0.80447 0.84347 0.86193 0.86938 0.88642 Alpha virt. eigenvalues -- 0.89211 0.90052 0.90994 0.91322 0.92831 Alpha virt. eigenvalues -- 0.93837 0.94583 0.95603 0.96784 0.98027 Alpha virt. eigenvalues -- 1.00187 1.01517 1.02720 1.04919 1.10840 Alpha virt. eigenvalues -- 1.30423 1.37882 1.43814 1.48831 1.53686 Alpha virt. eigenvalues -- 1.58392 1.62054 1.66170 1.68789 1.72242 Alpha virt. eigenvalues -- 1.73972 1.79486 1.85064 1.87415 1.89229 Alpha virt. eigenvalues -- 1.94572 1.97690 2.08128 2.09229 2.09761 Alpha virt. eigenvalues -- 2.11818 2.12787 2.19625 2.23476 2.25814 Alpha virt. eigenvalues -- 2.26707 2.26826 2.27418 2.34256 2.34883 Alpha virt. eigenvalues -- 2.47616 2.56278 2.67794 2.71569 2.73574 Alpha virt. eigenvalues -- 2.74484 4.11361 4.24713 4.30344 4.31471 Alpha virt. eigenvalues -- 4.43466 4.66819 8.68161 73.80507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.138972 0.354846 -0.037475 -0.007501 0.000015 -0.000155 2 C 0.354846 5.047238 0.361026 -0.055798 0.005594 -0.006690 3 C -0.037475 0.361026 4.793870 0.385044 -0.029879 -0.029287 4 C -0.007501 -0.055798 0.385044 5.161035 0.367713 0.369593 5 H 0.000015 0.005594 -0.029879 0.367713 0.576033 -0.027447 6 H -0.000155 -0.006690 -0.029287 0.369593 -0.027447 0.537539 7 H 0.002100 -0.005583 -0.028559 0.366012 -0.030694 -0.028952 8 C 0.004831 -0.055793 0.390637 -0.060632 -0.005944 -0.004081 9 H -0.000132 0.005302 -0.029052 -0.005394 0.004278 -0.000113 10 H 0.000008 -0.005480 -0.030455 0.005654 0.000004 -0.000035 11 H 0.000083 -0.006756 -0.027816 -0.004182 -0.000097 0.002881 12 C -0.005376 -0.054102 0.367245 -0.061162 -0.004043 0.005398 13 H 0.000137 0.005024 -0.026985 -0.004000 0.003303 -0.000068 14 H 0.001629 -0.005908 -0.027408 -0.005121 -0.000139 -0.000011 15 H -0.000794 -0.004332 -0.031072 0.005775 -0.000045 -0.000178 16 H -0.046131 0.363379 -0.040263 0.006060 -0.000146 0.000129 17 Br -0.058062 0.252439 -0.043534 -0.013049 0.000153 0.013185 18 H 0.373322 -0.027434 0.004382 0.000061 0.000000 -0.000022 19 H 0.356006 -0.029558 -0.004607 -0.000023 -0.000011 0.000002 20 H 0.376215 -0.032583 -0.006396 0.003379 -0.000101 0.000370 7 8 9 10 11 12 1 C 0.002100 0.004831 -0.000132 0.000008 0.000083 -0.005376 2 C -0.005583 -0.055793 0.005302 -0.005480 -0.006756 -0.054102 3 C -0.028559 0.390637 -0.029052 -0.030455 -0.027816 0.367245 4 C 0.366012 -0.060632 -0.005394 0.005654 -0.004182 -0.061162 5 H -0.030694 -0.005944 0.004278 0.000004 -0.000097 -0.004043 6 H -0.028952 -0.004081 -0.000113 -0.000035 0.002881 0.005398 7 H 0.578111 0.005413 -0.000033 -0.000192 -0.000019 -0.005107 8 C 0.005413 5.162763 0.364540 0.365013 0.369551 -0.061249 9 H -0.000033 0.364540 0.579599 -0.030453 -0.027146 -0.005516 10 H -0.000192 0.365013 -0.030453 0.582803 -0.028660 -0.004723 11 H -0.000019 0.369551 -0.027146 -0.028660 0.534573 0.005409 12 C -0.005107 -0.061249 -0.005516 -0.004723 0.005409 5.174508 13 H -0.000199 -0.006452 0.004571 -0.000179 0.000014 0.368691 14 H 0.004171 0.005584 -0.000006 -0.000042 -0.000182 0.366757 15 H -0.000020 -0.004214 -0.000152 0.003782 -0.000073 0.365311 16 H -0.000071 -0.006645 -0.000092 0.005741 -0.000043 -0.005007 17 Br 0.000059 -0.013999 0.000357 0.000101 0.012586 0.004621 18 H -0.000042 -0.000114 0.000002 -0.000004 -0.000001 0.000064 19 H 0.000008 -0.000014 -0.000003 -0.000009 -0.000010 0.002621 20 H 0.002860 0.000029 0.000001 0.000002 0.000000 -0.000397 13 14 15 16 17 18 1 C 0.000137 0.001629 -0.000794 -0.046131 -0.058062 0.373322 2 C 0.005024 -0.005908 -0.004332 0.363379 0.252439 -0.027434 3 C -0.026985 -0.027408 -0.031072 -0.040263 -0.043534 0.004382 4 C -0.004000 -0.005121 0.005775 0.006060 -0.013049 0.000061 5 H 0.003303 -0.000139 -0.000045 -0.000146 0.000153 0.000000 6 H -0.000068 -0.000011 -0.000178 0.000129 0.013185 -0.000022 7 H -0.000199 0.004171 -0.000020 -0.000071 0.000059 -0.000042 8 C -0.006452 0.005584 -0.004214 -0.006645 -0.013999 -0.000114 9 H 0.004571 -0.000006 -0.000152 -0.000092 0.000357 0.000002 10 H -0.000179 -0.000042 0.003782 0.005741 0.000101 -0.000004 11 H 0.000014 -0.000182 -0.000073 -0.000043 0.012586 -0.000001 12 C 0.368691 0.366757 0.365311 -0.005007 0.004621 0.000064 13 H 0.563984 -0.029172 -0.029276 -0.000130 -0.000122 0.000000 14 H -0.029172 0.570823 -0.031444 -0.000160 -0.000041 -0.000024 15 H -0.029276 -0.031444 0.579143 0.005223 -0.000012 -0.000047 16 H -0.000130 -0.000160 0.005223 0.590865 -0.043332 -0.003951 17 Br -0.000122 -0.000041 -0.000012 -0.043332 35.064562 -0.000937 18 H 0.000000 -0.000024 -0.000047 -0.003951 -0.000937 0.541561 19 H -0.000006 0.002276 0.000563 -0.001789 0.005399 -0.028213 20 H -0.000029 0.000208 0.000080 0.005128 -0.001267 -0.028284 19 20 1 C 0.356006 0.376215 2 C -0.029558 -0.032583 3 C -0.004607 -0.006396 4 C -0.000023 0.003379 5 H -0.000011 -0.000101 6 H 0.000002 0.000370 7 H 0.000008 0.002860 8 C -0.000014 0.000029 9 H -0.000003 0.000001 10 H -0.000009 0.000002 11 H -0.000010 0.000000 12 C 0.002621 -0.000397 13 H -0.000006 -0.000029 14 H 0.002276 0.000208 15 H 0.000563 0.000080 16 H -0.001789 0.005128 17 Br 0.005399 -0.001267 18 H -0.028213 -0.028284 19 H 0.570974 -0.028716 20 H -0.028716 0.540475 Mulliken charges: 1 1 C -0.452537 2 C -0.104832 3 C 0.090585 4 C -0.453465 5 H 0.141455 6 H 0.167942 7 H 0.140735 8 C -0.449223 9 H 0.139442 10 H 0.137126 11 H 0.169887 12 C -0.453943 13 H 0.150896 14 H 0.148210 15 H 0.141782 16 H 0.171232 17 Br -0.179107 18 H 0.169680 19 H 0.155109 20 H 0.169025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041278 2 C 0.066400 3 C 0.090585 4 C -0.003334 8 C -0.002768 12 C -0.013055 17 Br -0.179107 APT charges: 1 1 C -0.022001 2 C 0.428007 3 C 0.049707 4 C 0.022480 5 H -0.018784 6 H 0.010606 7 H -0.021832 8 C 0.030910 9 H -0.026067 10 H -0.026139 11 H 0.012095 12 C 0.048584 13 H -0.028101 14 H -0.020386 15 H -0.020099 16 H -0.069705 17 Br -0.352105 18 H 0.003428 19 H -0.011039 20 H 0.010442 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019170 2 C 0.358301 3 C 0.049707 4 C -0.007530 8 C -0.009200 12 C -0.020003 17 Br -0.352105 Electronic spatial extent (au): = 1312.0527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0935 Y= 0.8681 Z= -0.3530 Tot= 2.2936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6949 YY= -57.1020 ZZ= -58.0058 XY= 0.0978 XZ= 0.2732 YZ= -0.6199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4273 YY= 1.1656 ZZ= 0.2617 XY= 0.0978 XZ= 0.2732 YZ= -0.6199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.4325 YYY= -3.4188 ZZZ= -2.6469 XYY= 16.8072 XXY= -5.0780 XXZ= 2.0067 XZZ= 16.5783 YZZ= -0.9123 YYZ= 0.7645 XYZ= -0.4760 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.7848 YYYY= -463.8028 ZZZZ= -254.9410 XXXY= -10.1621 XXXZ= -0.4168 YYYX= -12.4351 YYYZ= -2.7504 ZZZX= 3.0887 ZZZY= 0.5107 XXYY= -224.1337 XXZZ= -198.1967 YYZZ= -120.0010 XXYZ= -3.3636 YYXZ= -2.2231 ZZXY= -4.3528 N-N= 5.457723854882D+02 E-N=-7.771533355478D+03 KE= 2.790014560049D+03 Exact polarizability: 92.976 -2.841 78.351 1.447 -0.797 69.931 Approx polarizability: 133.308 -9.837 110.816 4.356 -2.880 104.503 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.5818 -0.0122 0.0057 0.0065 17.7309 22.0397 Low frequencies --- 73.3762 183.9514 215.0817 Diagonal vibrational polarizability: 6.0144383 1.9006132 2.0320102 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 A Frequencies -- 73.1110 183.9424 215.0772 Red. masses -- 2.6494 2.5014 1.3223 Frc consts -- 0.0083 0.0499 0.0360 IR Inten -- 0.2634 0.9797 0.3806 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.20 0.04 0.07 -0.02 0.03 0.03 0.01 2 6 0.00 0.04 0.07 0.02 0.08 -0.04 0.01 0.03 0.00 3 6 -0.01 0.02 0.02 0.07 0.03 -0.02 0.03 0.01 0.00 4 6 -0.12 0.12 0.03 0.16 0.03 -0.02 0.04 0.02 0.00 5 1 -0.03 -0.01 0.00 0.38 -0.24 0.02 -0.21 0.35 0.03 6 1 -0.07 0.32 0.14 0.31 0.34 -0.05 -0.13 -0.35 -0.03 7 1 -0.35 0.13 -0.06 -0.15 0.00 -0.03 0.45 0.07 0.00 8 6 0.09 -0.03 0.12 0.15 0.05 -0.06 0.09 0.00 0.02 9 1 0.03 0.01 0.02 0.09 0.05 -0.22 0.17 -0.07 0.13 10 1 0.27 -0.10 0.12 0.33 0.09 -0.05 -0.04 -0.02 0.02 11 1 0.03 -0.02 0.31 0.09 0.02 0.07 0.17 0.09 -0.07 12 6 0.01 -0.06 -0.14 0.00 -0.07 0.05 0.02 -0.03 -0.02 13 1 0.00 -0.04 -0.10 0.04 -0.03 0.31 0.06 -0.15 -0.24 14 1 -0.03 0.00 -0.28 0.06 0.02 -0.11 -0.12 -0.13 0.13 15 1 0.07 -0.21 -0.16 -0.17 -0.28 0.02 0.13 0.16 0.01 16 1 -0.03 0.14 0.06 0.02 0.09 -0.04 -0.01 0.05 0.00 17 35 0.00 -0.01 -0.05 -0.08 -0.03 0.02 -0.04 -0.01 0.00 18 1 -0.02 0.04 0.18 0.07 0.05 0.03 -0.10 0.09 -0.18 19 1 -0.01 0.02 0.34 0.07 0.10 -0.07 -0.09 -0.02 0.24 20 1 0.12 -0.11 0.20 -0.02 0.07 -0.02 0.28 0.02 0.00 4 5 6 A A A Frequencies -- 238.9189 252.8236 260.0122 Red. masses -- 1.3736 1.1951 1.1285 Frc consts -- 0.0462 0.0450 0.0450 IR Inten -- 0.0106 0.1855 0.1675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.04 -0.09 0.02 0.01 -0.01 -0.01 0.06 2 6 0.01 0.01 0.04 0.01 0.02 0.00 0.01 0.01 -0.01 3 6 0.02 0.00 0.04 0.02 0.01 0.00 0.01 0.00 -0.02 4 6 -0.05 -0.07 0.04 0.02 0.04 0.01 0.04 0.02 -0.02 5 1 -0.19 0.08 -0.04 0.16 -0.13 0.02 -0.07 0.19 0.01 6 1 -0.16 -0.28 0.05 0.12 0.26 0.03 -0.03 -0.17 -0.06 7 1 0.12 -0.07 0.10 -0.20 0.03 -0.02 0.26 0.04 -0.01 8 6 0.08 0.01 0.04 0.02 0.01 0.01 -0.02 -0.02 0.02 9 1 -0.06 0.08 -0.23 0.16 -0.08 0.22 0.10 -0.07 0.26 10 1 0.42 0.01 0.04 -0.23 0.00 0.01 -0.30 -0.07 0.02 11 1 -0.06 -0.07 0.31 0.15 0.11 -0.19 0.10 0.07 -0.18 12 6 0.05 0.04 0.01 0.02 0.02 -0.01 0.00 -0.02 -0.03 13 1 0.02 0.05 -0.07 0.05 -0.13 -0.37 -0.01 0.09 0.22 14 1 0.05 0.02 0.05 -0.15 -0.15 0.26 0.12 0.11 -0.24 15 1 0.12 0.10 0.02 0.19 0.36 0.04 -0.10 -0.29 -0.07 16 1 -0.01 -0.01 0.04 0.02 0.02 0.00 0.03 0.06 -0.01 17 35 -0.01 -0.01 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 18 1 0.14 -0.05 0.20 -0.01 0.03 0.19 0.17 -0.07 0.37 19 1 0.11 0.07 -0.39 -0.04 -0.01 -0.19 0.15 0.09 -0.20 20 1 -0.40 0.13 -0.03 -0.33 0.03 0.02 -0.35 -0.05 0.09 7 8 9 A A A Frequencies -- 276.0943 296.2954 337.6797 Red. masses -- 2.7855 1.8939 1.7508 Frc consts -- 0.1251 0.0980 0.1176 IR Inten -- 2.2862 1.3575 0.1045 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.06 0.17 0.01 -0.06 0.15 -0.07 0.03 2 6 0.03 -0.07 -0.04 0.01 -0.02 0.03 -0.01 -0.03 -0.05 3 6 0.05 -0.05 -0.02 0.00 -0.02 0.05 -0.03 -0.01 -0.04 4 6 0.15 -0.05 -0.02 -0.11 -0.10 0.04 -0.02 0.07 -0.04 5 1 0.26 -0.16 0.04 -0.03 -0.28 -0.09 -0.05 0.14 0.01 6 1 0.23 0.07 -0.10 -0.07 0.04 0.11 -0.04 0.06 0.00 7 1 0.06 -0.07 0.00 -0.34 -0.16 0.09 0.02 0.12 -0.12 8 6 -0.09 -0.11 0.08 0.06 0.00 0.02 0.00 -0.03 -0.02 9 1 -0.24 0.07 0.02 0.26 -0.16 0.29 -0.05 0.00 -0.13 10 1 0.07 -0.22 0.07 -0.30 0.00 0.02 0.15 -0.04 -0.02 11 1 -0.23 -0.25 0.26 0.25 0.16 -0.26 -0.05 -0.05 0.10 12 6 0.16 0.10 -0.08 0.05 0.01 0.00 -0.11 -0.07 0.07 13 1 0.05 0.17 -0.27 0.00 0.07 0.00 -0.01 -0.26 -0.12 14 1 0.20 0.06 0.01 0.09 0.04 -0.05 -0.24 -0.23 0.35 15 1 0.32 0.23 -0.06 0.08 -0.04 -0.01 -0.12 0.25 0.12 16 1 0.00 -0.02 -0.05 -0.05 -0.06 0.03 0.01 0.00 -0.05 17 35 -0.06 0.05 0.00 -0.03 0.02 -0.01 0.00 0.02 0.00 18 1 0.06 -0.09 0.11 0.24 -0.15 -0.09 0.35 -0.23 0.26 19 1 0.07 -0.02 0.12 0.25 0.12 -0.10 0.33 0.13 -0.13 20 1 0.06 -0.20 0.06 0.18 0.07 -0.06 -0.07 -0.15 0.05 10 11 12 A A A Frequencies -- 374.4057 386.6945 442.4821 Red. masses -- 2.2686 2.3082 2.4653 Frc consts -- 0.1874 0.2034 0.2844 IR Inten -- 0.5280 0.7531 0.8513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.12 0.02 0.00 -0.06 -0.01 0.00 0.14 0.01 2 6 0.02 -0.07 -0.06 0.01 -0.08 0.08 0.11 0.09 0.01 3 6 0.04 -0.05 -0.05 0.04 -0.06 0.11 0.14 -0.03 -0.04 4 6 -0.09 0.09 -0.04 0.01 0.11 0.14 -0.08 0.02 -0.05 5 1 -0.17 0.18 -0.08 -0.04 0.23 0.25 -0.17 0.04 -0.22 6 1 -0.16 0.10 0.16 -0.02 0.13 0.23 -0.18 0.04 0.20 7 1 -0.13 0.16 -0.18 0.07 0.21 -0.05 -0.22 0.05 -0.15 8 6 0.13 -0.05 -0.04 -0.04 0.05 -0.16 -0.12 -0.09 -0.01 9 1 0.21 -0.16 -0.02 -0.10 0.03 -0.35 -0.26 0.17 0.10 10 1 0.10 -0.05 -0.04 -0.05 0.39 -0.15 -0.22 -0.16 -0.01 11 1 0.20 0.07 -0.06 -0.08 -0.12 -0.35 -0.25 -0.33 -0.06 12 6 0.08 0.12 0.14 0.10 -0.08 -0.03 0.11 -0.11 0.09 13 1 0.01 0.28 0.34 0.07 -0.07 -0.11 0.19 -0.19 0.15 14 1 0.35 0.14 0.18 0.03 -0.04 -0.13 0.07 -0.16 0.19 15 1 -0.14 0.12 0.14 0.25 -0.16 -0.04 -0.04 -0.03 0.11 16 1 0.02 -0.06 -0.06 -0.06 -0.11 0.08 0.12 0.15 0.01 17 35 -0.02 0.01 0.00 -0.02 0.01 -0.01 -0.01 0.00 0.00 18 1 -0.14 0.00 0.03 0.04 -0.12 0.01 -0.04 0.20 -0.02 19 1 -0.13 -0.16 0.11 0.04 -0.07 -0.10 -0.04 0.05 -0.02 20 1 -0.03 -0.21 0.02 -0.06 0.02 -0.01 0.00 0.19 0.01 13 14 15 A A A Frequencies -- 504.9673 621.2411 720.4445 Red. masses -- 2.5876 3.2105 3.1976 Frc consts -- 0.3887 0.7300 0.9778 IR Inten -- 3.3225 20.9482 4.9700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.15 -0.01 0.02 -0.05 0.01 0.04 0.07 0.00 2 6 0.13 -0.05 -0.13 0.25 -0.13 0.29 0.23 0.04 -0.13 3 6 0.10 0.14 0.02 -0.03 0.03 -0.05 -0.02 -0.01 0.01 4 6 -0.03 -0.04 0.02 0.02 0.01 -0.11 -0.01 -0.02 0.23 5 1 -0.09 -0.11 -0.27 0.08 0.00 0.02 -0.01 -0.01 0.24 6 1 -0.10 -0.15 0.07 0.08 0.05 -0.20 -0.02 -0.03 0.24 7 1 -0.12 -0.16 0.23 0.07 0.03 -0.12 0.00 -0.03 0.26 8 6 -0.02 0.19 0.08 0.00 0.01 0.01 0.01 -0.16 -0.07 9 1 -0.07 0.27 0.09 0.04 -0.01 0.06 0.04 -0.23 -0.13 10 1 -0.05 0.19 0.08 0.02 -0.08 0.01 0.04 -0.12 -0.07 11 1 -0.06 0.10 0.05 0.02 0.08 0.07 0.03 -0.14 -0.09 12 6 0.01 -0.07 0.01 -0.09 0.03 -0.01 -0.16 0.08 -0.05 13 1 0.17 -0.26 0.04 -0.01 -0.04 0.09 -0.20 0.12 -0.08 14 1 -0.23 -0.08 -0.06 -0.14 0.01 0.01 -0.15 0.10 -0.08 15 1 -0.02 -0.15 -0.01 -0.22 0.01 -0.02 -0.13 0.07 -0.06 16 1 0.08 -0.10 -0.13 0.29 -0.06 0.29 0.23 0.03 -0.13 17 35 -0.02 0.01 0.00 -0.03 0.02 -0.02 -0.01 0.00 0.00 18 1 -0.08 0.09 0.14 -0.11 0.03 -0.17 -0.07 0.43 0.19 19 1 -0.11 -0.25 0.06 -0.11 -0.42 -0.26 -0.11 -0.14 0.06 20 1 -0.11 -0.37 0.00 -0.06 0.39 -0.01 -0.11 -0.15 0.02 16 17 18 A A A Frequencies -- 867.8618 943.3414 946.6822 Red. masses -- 2.1710 1.7785 1.7787 Frc consts -- 0.9634 0.9325 0.9392 IR Inten -- 9.4710 0.1812 0.9604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.00 0.00 -0.03 0.00 0.01 0.01 -0.01 2 6 -0.11 0.02 0.07 -0.01 0.02 0.01 0.00 -0.01 0.01 3 6 0.17 0.09 -0.04 -0.09 0.10 -0.07 -0.01 0.08 0.13 4 6 0.05 0.02 0.08 -0.06 0.04 0.08 0.01 0.08 -0.12 5 1 -0.06 -0.01 -0.26 0.10 -0.10 0.22 0.01 -0.07 -0.42 6 1 -0.07 -0.08 0.28 0.07 -0.02 -0.32 -0.03 -0.10 -0.21 7 1 -0.10 -0.06 0.20 0.12 -0.07 0.35 -0.05 -0.10 0.22 8 6 0.06 -0.08 -0.06 -0.05 -0.05 -0.08 -0.01 -0.14 0.00 9 1 -0.08 0.22 0.14 0.09 -0.21 0.01 0.03 -0.33 -0.25 10 1 -0.10 -0.25 -0.07 0.12 -0.35 -0.10 0.04 0.20 0.02 11 1 -0.08 -0.32 -0.08 0.05 0.27 0.19 0.06 -0.13 -0.18 12 6 -0.07 0.09 -0.06 0.15 -0.01 0.02 0.00 0.04 0.07 13 1 0.14 -0.13 0.09 0.38 -0.27 0.18 0.06 -0.10 -0.10 14 1 -0.26 0.05 -0.03 -0.09 -0.09 0.07 -0.33 0.13 -0.20 15 1 -0.30 0.06 -0.07 -0.11 -0.07 0.01 0.28 -0.22 0.03 16 1 -0.10 0.11 0.07 0.02 0.07 0.01 -0.07 -0.12 0.01 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.34 -0.18 -0.01 -0.04 -0.04 0.00 0.08 0.06 19 1 0.06 -0.01 -0.09 -0.01 -0.06 -0.04 -0.02 0.00 0.04 20 1 0.07 0.12 -0.02 -0.01 0.03 0.00 -0.03 -0.09 0.00 19 20 21 A A A Frequencies -- 972.8848 994.0917 1029.9052 Red. masses -- 1.2067 1.4498 1.3702 Frc consts -- 0.6729 0.8441 0.8563 IR Inten -- 0.2944 6.0838 2.8653 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.06 -0.12 0.03 0.05 -0.03 -0.05 2 6 0.00 0.02 -0.01 -0.01 0.12 -0.03 -0.02 0.06 0.04 3 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 0.05 4 6 0.05 -0.05 0.00 -0.01 0.03 0.00 -0.07 -0.03 -0.04 5 1 -0.10 0.12 -0.03 0.01 -0.04 -0.08 0.05 0.02 0.36 6 1 -0.05 0.06 0.38 -0.01 -0.05 -0.09 0.09 0.12 -0.25 7 1 -0.11 0.09 -0.33 0.00 -0.05 0.15 0.14 0.07 -0.18 8 6 -0.04 0.02 -0.06 0.01 -0.02 0.02 0.08 -0.01 -0.05 9 1 0.08 -0.09 0.10 -0.03 -0.01 -0.05 -0.09 0.36 0.21 10 1 0.11 -0.33 -0.07 -0.03 0.11 0.03 -0.15 -0.25 -0.06 11 1 0.02 0.30 0.24 0.00 -0.08 -0.08 -0.11 -0.31 -0.02 12 6 -0.01 0.03 0.07 -0.01 -0.05 0.02 0.00 0.01 0.03 13 1 -0.01 -0.05 -0.16 -0.22 0.19 -0.09 -0.01 0.00 -0.04 14 1 -0.27 0.13 -0.22 0.23 -0.01 0.02 -0.09 0.05 -0.08 15 1 0.34 -0.23 0.03 0.15 0.04 0.03 0.12 -0.08 0.02 16 1 -0.03 0.12 -0.02 -0.10 0.50 -0.05 -0.18 -0.15 0.04 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.01 -0.05 -0.12 -0.01 -0.20 -0.02 0.25 0.15 19 1 -0.01 -0.10 -0.07 -0.06 -0.48 -0.29 -0.08 -0.18 0.05 20 1 -0.01 0.08 0.00 -0.09 0.28 0.01 -0.12 -0.28 -0.03 22 23 24 A A A Frequencies -- 1052.8410 1100.1579 1116.5194 Red. masses -- 1.3561 1.4347 2.1026 Frc consts -- 0.8857 1.0231 1.5443 IR Inten -- 1.5460 15.1094 6.1866 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.11 -0.06 -0.01 0.01 -0.09 -0.13 2 6 -0.01 0.01 -0.05 0.09 0.08 -0.02 -0.02 0.21 0.13 3 6 0.04 -0.05 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 -0.03 -0.07 -0.03 -0.06 -0.03 0.00 0.05 -0.03 -0.01 5 1 0.00 0.05 0.28 0.04 -0.02 0.28 -0.06 0.09 -0.06 6 1 0.05 0.11 -0.01 0.06 0.08 -0.18 -0.03 0.01 0.23 7 1 0.07 0.09 -0.31 0.11 0.03 -0.08 -0.08 0.03 -0.16 8 6 -0.02 -0.01 0.07 0.02 -0.01 0.03 -0.07 -0.03 0.03 9 1 0.01 -0.17 -0.16 -0.03 0.02 -0.04 0.05 -0.30 -0.15 10 1 0.03 0.30 0.08 -0.04 0.11 0.03 0.10 0.16 0.04 11 1 0.05 0.01 -0.11 -0.01 -0.13 -0.09 0.07 0.19 -0.01 12 6 0.03 0.09 -0.05 -0.01 0.02 0.05 0.02 -0.01 -0.05 13 1 0.34 -0.25 0.16 -0.02 -0.03 -0.09 0.04 0.01 0.11 14 1 -0.32 0.00 0.01 -0.14 0.08 -0.11 0.11 -0.08 0.12 15 1 -0.31 -0.03 -0.06 0.17 -0.12 0.03 -0.20 0.12 -0.03 16 1 -0.29 0.18 -0.07 0.37 0.20 -0.01 0.28 -0.06 0.16 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.06 -0.05 0.10 -0.53 -0.14 0.06 0.04 0.15 19 1 -0.02 -0.16 -0.11 0.14 0.36 0.02 -0.06 -0.04 0.16 20 1 -0.04 0.16 0.02 0.23 -0.01 -0.03 -0.05 -0.57 -0.10 25 26 27 A A A Frequencies -- 1197.1897 1251.5525 1263.0276 Red. masses -- 1.4813 2.6703 1.8085 Frc consts -- 1.2509 2.4644 1.6997 IR Inten -- 40.1566 3.8249 9.6015 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.03 -0.04 -0.01 0.02 0.02 -0.01 0.08 2 6 -0.10 -0.01 -0.01 0.07 -0.04 -0.02 -0.07 0.02 -0.06 3 6 -0.09 -0.01 -0.10 -0.20 0.26 0.03 0.15 0.13 0.08 4 6 0.02 -0.01 0.03 0.08 -0.10 -0.01 -0.05 -0.05 -0.02 5 1 -0.04 0.04 -0.02 -0.17 0.23 -0.01 -0.01 0.02 0.21 6 1 -0.02 -0.01 0.13 0.00 0.10 0.40 0.08 0.15 -0.11 7 1 -0.06 0.00 -0.02 -0.16 0.07 -0.38 0.13 0.06 -0.18 8 6 0.05 -0.01 0.05 0.06 -0.07 0.01 -0.06 -0.03 -0.02 9 1 -0.09 0.15 -0.05 -0.06 0.02 -0.12 0.07 -0.23 -0.05 10 1 -0.11 0.20 0.06 -0.14 0.00 0.01 0.14 -0.07 -0.02 11 1 -0.01 -0.19 -0.13 -0.03 -0.32 -0.17 0.04 0.14 0.01 12 6 0.04 0.03 0.04 0.06 -0.06 -0.04 -0.04 -0.05 -0.02 13 1 0.15 -0.12 -0.01 0.04 0.02 0.14 -0.17 0.15 0.01 14 1 -0.15 0.04 -0.06 0.24 -0.12 0.15 0.20 -0.02 0.02 15 1 0.09 -0.14 0.01 -0.05 0.12 0.00 0.02 0.17 0.01 16 1 0.75 -0.19 0.02 -0.26 -0.01 -0.04 0.39 -0.54 -0.01 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.16 -0.03 0.00 -0.12 -0.03 -0.06 -0.04 -0.12 19 1 -0.05 -0.19 -0.04 0.06 0.13 -0.02 0.01 -0.13 -0.12 20 1 -0.11 0.11 0.03 0.09 0.10 0.01 -0.03 0.25 0.06 28 29 30 A A A Frequencies -- 1290.9745 1376.1332 1425.8668 Red. masses -- 2.5126 1.3946 1.2230 Frc consts -- 2.4672 1.5560 1.4650 IR Inten -- 9.3307 0.2773 2.7915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.02 0.01 -0.06 0.00 -0.03 0.00 2 6 0.04 0.08 -0.08 -0.06 -0.12 0.01 0.00 0.01 0.00 3 6 -0.11 -0.12 0.26 0.03 0.05 0.08 0.00 -0.02 0.00 4 6 0.04 0.04 -0.05 -0.02 -0.02 0.00 0.00 0.01 -0.01 5 1 -0.02 -0.01 -0.31 -0.04 0.00 -0.05 0.04 -0.03 0.03 6 1 -0.03 -0.12 -0.08 0.07 0.07 -0.11 -0.03 -0.01 0.05 7 1 -0.11 0.00 -0.03 0.06 0.06 -0.14 0.02 -0.02 0.05 8 6 0.03 0.04 -0.09 -0.01 -0.01 -0.02 -0.01 0.08 0.03 9 1 0.04 0.16 0.23 0.04 -0.03 0.07 0.15 -0.27 -0.18 10 1 -0.08 -0.30 -0.09 0.05 -0.04 -0.02 0.03 -0.35 0.00 11 1 -0.12 -0.05 0.22 -0.02 -0.01 0.02 -0.12 -0.27 -0.20 12 6 0.04 0.03 -0.08 -0.02 -0.01 -0.02 -0.09 0.05 -0.03 13 1 0.16 -0.04 0.19 0.00 0.01 0.09 0.26 -0.31 0.17 14 1 -0.10 -0.12 0.18 0.07 -0.03 0.05 0.36 -0.02 0.22 15 1 -0.31 0.04 -0.07 0.03 0.07 0.00 0.40 -0.17 -0.05 16 1 0.40 -0.15 -0.05 0.41 0.78 -0.01 -0.02 -0.04 0.00 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.12 -0.09 0.03 0.17 0.15 -0.06 0.10 0.02 19 1 0.05 0.00 -0.11 -0.04 0.08 0.18 0.05 0.08 0.01 20 1 0.07 0.15 0.02 -0.07 -0.04 -0.05 -0.01 0.08 -0.01 31 32 33 A A A Frequencies -- 1426.9471 1443.4829 1459.7172 Red. masses -- 1.2389 1.2414 1.2149 Frc consts -- 1.4863 1.5240 1.5252 IR Inten -- 8.7040 12.2076 5.2164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.13 -0.03 -0.01 0.03 0.02 2 6 0.00 -0.01 -0.01 0.01 0.03 0.00 0.01 0.01 0.00 3 6 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 0.00 0.01 -0.11 0.00 0.00 0.02 0.00 -0.01 0.08 5 1 0.15 0.05 0.42 -0.01 -0.04 -0.08 -0.12 -0.02 -0.30 6 1 -0.19 0.04 0.42 0.02 0.00 -0.04 0.15 -0.02 -0.31 7 1 0.02 -0.21 0.37 0.03 0.04 -0.06 -0.03 0.15 -0.27 8 6 0.00 -0.06 -0.04 0.00 -0.03 -0.01 0.00 -0.07 -0.03 9 1 -0.09 0.20 0.18 -0.07 0.11 0.06 -0.13 0.23 0.15 10 1 -0.01 0.28 -0.01 -0.02 0.16 0.00 -0.01 0.30 0.00 11 1 0.07 0.20 0.19 0.06 0.13 0.08 0.11 0.24 0.16 12 6 -0.04 0.02 -0.02 -0.01 0.00 0.01 -0.07 0.03 -0.02 13 1 0.11 -0.12 0.13 0.02 -0.05 -0.04 0.17 -0.21 0.15 14 1 0.15 -0.03 0.12 0.04 0.03 -0.04 0.26 -0.01 0.16 15 1 0.19 -0.05 -0.02 -0.02 0.02 0.01 0.32 -0.11 -0.03 16 1 0.05 0.05 -0.01 -0.06 -0.11 0.01 -0.06 -0.06 0.00 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.04 -0.20 0.44 0.21 0.03 -0.09 -0.05 19 1 0.00 0.01 0.00 0.24 0.45 0.22 -0.03 -0.11 -0.14 20 1 -0.03 -0.02 0.01 -0.01 0.53 -0.06 0.08 -0.15 0.02 34 35 36 A A A Frequencies -- 1508.4543 1516.1359 1520.0639 Red. masses -- 1.0478 1.0465 1.0481 Frc consts -- 1.4048 1.4173 1.4269 IR Inten -- 1.1307 0.8636 2.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.02 0.00 0.02 0.04 0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 4 6 0.02 -0.02 0.00 0.02 0.02 0.00 0.00 -0.02 0.00 5 1 -0.22 0.33 0.07 0.09 -0.01 0.16 -0.16 0.16 -0.08 6 1 0.13 0.10 -0.16 -0.10 -0.31 -0.11 0.13 0.20 -0.06 7 1 -0.26 -0.11 0.13 -0.28 0.03 -0.12 0.02 -0.06 0.10 8 6 -0.03 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 9 1 0.18 -0.09 0.36 0.01 -0.04 -0.08 0.04 -0.06 -0.03 10 1 0.30 0.17 -0.01 -0.14 0.00 0.00 -0.14 0.05 0.00 11 1 -0.13 -0.19 -0.03 -0.03 0.00 0.10 -0.06 -0.02 0.15 12 6 0.00 0.01 0.03 -0.02 -0.04 0.01 -0.01 0.00 0.00 13 1 0.04 -0.15 -0.30 0.13 -0.14 0.23 0.02 0.00 0.08 14 1 0.20 0.08 -0.05 0.02 0.19 -0.41 -0.01 0.00 0.00 15 1 -0.21 -0.10 0.00 0.12 0.51 0.09 0.08 0.03 0.00 16 1 0.01 0.02 0.01 0.01 0.03 0.00 -0.06 -0.06 -0.01 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 0.08 -0.20 -0.13 0.04 -0.24 0.14 -0.31 -0.15 19 1 0.11 0.12 -0.09 0.09 0.11 -0.03 -0.20 -0.03 0.54 20 1 -0.09 -0.13 0.02 -0.18 -0.13 0.03 -0.52 0.21 0.00 37 38 39 A A A Frequencies -- 1522.0942 1529.0851 1537.8722 Red. masses -- 1.0447 1.0453 1.0510 Frc consts -- 1.4260 1.4399 1.4645 IR Inten -- 1.9214 8.7876 6.8029 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.00 0.02 -0.02 -0.01 0.00 2 6 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.02 0.01 -0.03 -0.01 4 6 0.02 0.02 0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.01 5 1 0.08 0.00 0.18 -0.08 0.11 0.00 -0.30 0.40 0.03 6 1 -0.10 -0.33 -0.12 0.06 0.07 -0.06 0.20 0.25 -0.15 7 1 -0.31 0.03 -0.11 -0.04 -0.04 0.06 -0.20 -0.17 0.25 8 6 -0.04 -0.01 0.01 0.01 -0.01 0.03 0.00 0.01 0.01 9 1 -0.07 0.18 0.21 -0.26 0.20 -0.33 -0.04 0.03 -0.08 10 1 0.47 -0.06 0.00 -0.12 -0.27 0.00 -0.02 -0.07 0.00 11 1 0.14 0.03 -0.41 0.23 0.27 -0.16 0.04 0.05 -0.05 12 6 0.01 0.00 -0.02 0.01 0.01 -0.01 0.00 -0.02 -0.02 13 1 -0.06 0.14 0.15 -0.07 0.07 -0.08 -0.02 0.14 0.35 14 1 -0.15 -0.10 0.13 -0.03 -0.08 0.17 -0.25 -0.04 -0.04 15 1 0.12 -0.07 -0.02 -0.05 -0.19 -0.03 0.25 0.20 0.02 16 1 -0.01 -0.03 -0.01 0.02 0.06 0.01 0.00 0.00 0.00 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 -0.11 0.03 -0.23 0.10 -0.38 0.03 0.09 0.21 19 1 -0.09 -0.03 0.20 0.18 0.22 -0.06 0.02 -0.04 -0.14 20 1 -0.13 0.14 -0.01 -0.26 -0.22 0.04 0.28 0.06 -0.02 40 41 42 A A A Frequencies -- 1540.3726 1552.0453 3043.7979 Red. masses -- 1.0529 1.0584 1.0370 Frc consts -- 1.4720 1.5022 5.6605 IR Inten -- 0.9391 11.4563 14.5592 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 3 6 -0.02 0.00 -0.03 -0.04 -0.02 0.02 0.00 0.00 0.00 4 6 -0.02 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 5 1 0.04 -0.16 -0.18 -0.04 -0.06 -0.20 0.02 0.01 -0.01 6 1 0.01 0.16 0.13 0.06 0.28 0.16 -0.01 0.01 0.00 7 1 0.32 0.05 -0.02 0.33 -0.01 0.09 0.00 -0.03 -0.01 8 6 -0.01 0.01 -0.01 -0.02 -0.01 0.02 -0.01 -0.02 -0.02 9 1 0.15 -0.09 0.26 -0.14 0.22 0.07 0.27 0.18 -0.10 10 1 0.19 0.15 0.00 0.32 -0.16 0.00 0.00 -0.03 0.43 11 1 -0.12 -0.17 0.00 0.17 0.09 -0.37 -0.19 0.11 -0.07 12 6 0.01 -0.01 -0.03 -0.01 -0.02 0.02 0.03 -0.01 0.02 13 1 -0.07 0.22 0.33 0.15 -0.22 -0.02 -0.32 -0.26 0.10 14 1 -0.31 -0.12 0.09 0.16 0.19 -0.32 -0.05 0.33 0.18 15 1 0.23 0.06 0.00 -0.06 0.31 0.06 0.01 0.08 -0.55 16 1 -0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.19 0.10 -0.28 0.04 -0.06 0.01 -0.03 -0.01 0.01 19 1 0.16 0.18 -0.10 -0.04 -0.05 0.03 0.06 -0.04 0.02 20 1 -0.16 -0.18 0.03 -0.01 0.00 0.00 0.00 0.00 -0.03 43 44 45 A A A Frequencies -- 3047.9497 3055.7399 3063.1578 Red. masses -- 1.0371 1.0371 1.0395 Frc consts -- 5.6766 5.7056 5.7467 IR Inten -- 35.8132 11.6191 18.8242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.02 0.01 0.00 -0.04 0.00 0.00 0.01 5 1 -0.21 -0.16 0.07 -0.41 -0.32 0.14 0.11 0.08 -0.04 6 1 0.18 -0.08 0.06 0.36 -0.17 0.13 -0.10 0.05 -0.04 7 1 -0.03 0.23 0.11 -0.06 0.49 0.23 0.01 -0.10 -0.05 8 6 -0.01 -0.03 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.34 0.22 -0.13 -0.13 -0.09 0.05 0.03 0.02 -0.01 10 1 0.00 -0.04 0.52 0.00 0.02 -0.24 0.00 0.00 0.07 11 1 -0.24 0.13 -0.09 0.10 -0.05 0.04 -0.02 0.01 -0.01 12 6 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 13 1 0.21 0.17 -0.06 -0.09 -0.07 0.03 0.08 0.06 -0.02 14 1 0.04 -0.23 -0.12 -0.02 0.11 0.06 0.00 -0.02 -0.01 15 1 -0.01 -0.05 0.35 0.00 0.03 -0.18 0.00 -0.02 0.15 16 1 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 -0.01 -0.09 -0.05 0.04 -0.34 -0.18 0.16 19 1 -0.05 0.03 -0.02 0.16 -0.09 0.06 0.60 -0.35 0.22 20 1 0.00 0.00 0.01 -0.01 -0.01 -0.15 -0.03 -0.01 -0.44 46 47 48 A A A Frequencies -- 3105.7189 3106.3011 3111.9893 Red. masses -- 1.0994 1.0905 1.1006 Frc consts -- 6.2477 6.1997 6.2799 IR Inten -- 3.2449 2.1794 26.2686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 2 6 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.04 0.01 5 1 -0.04 -0.03 0.01 0.03 0.02 -0.01 -0.29 -0.21 0.10 6 1 -0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.02 -0.01 7 1 0.01 -0.06 -0.03 0.00 -0.01 0.00 0.05 -0.33 -0.16 8 6 -0.03 -0.03 0.06 0.01 0.00 -0.01 -0.02 -0.02 0.03 9 1 0.51 0.33 -0.17 -0.08 -0.05 0.03 0.24 0.16 -0.08 10 1 -0.01 0.03 -0.53 0.00 0.00 0.11 0.00 0.01 -0.26 11 1 -0.09 0.04 -0.01 -0.01 0.01 -0.01 -0.03 0.01 0.00 12 6 0.02 0.01 -0.03 -0.02 -0.01 0.04 -0.03 -0.03 0.04 13 1 -0.23 -0.18 0.06 0.26 0.20 -0.06 0.41 0.32 -0.11 14 1 0.00 0.04 0.01 0.02 -0.16 -0.07 0.00 -0.02 0.00 15 1 0.00 -0.04 0.26 0.00 0.05 -0.32 0.00 0.06 -0.41 16 1 -0.01 0.02 0.36 -0.03 0.03 0.82 0.01 -0.01 -0.27 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 1 -0.02 0.01 -0.01 -0.06 0.03 -0.02 0.08 -0.04 0.03 20 1 0.00 0.00 -0.08 -0.01 -0.01 -0.21 0.01 0.01 0.13 49 50 51 A A A Frequencies -- 3115.6191 3124.4430 3133.1878 Red. masses -- 1.1001 1.1001 1.0982 Frc consts -- 6.2918 6.3274 6.3519 IR Inten -- 42.8265 53.8677 15.7280 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.00 0.01 -0.07 0.00 -0.03 2 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.06 -0.01 0.02 0.03 0.00 -0.01 0.00 0.00 5 1 0.42 0.31 -0.16 -0.19 -0.14 0.07 0.04 0.03 -0.01 6 1 -0.01 -0.01 0.00 -0.05 0.03 -0.02 0.10 -0.05 0.04 7 1 -0.07 0.48 0.23 0.03 -0.20 -0.10 0.00 -0.02 -0.01 8 6 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.21 0.14 -0.07 -0.03 -0.02 0.01 -0.02 -0.01 0.01 10 1 0.00 0.01 -0.23 0.00 0.00 0.04 0.00 0.00 0.00 11 1 -0.04 0.02 -0.01 0.05 -0.03 0.02 -0.04 0.02 -0.01 12 6 -0.01 0.01 0.04 0.02 0.07 0.03 0.01 0.03 0.02 13 1 0.11 0.09 -0.02 -0.33 -0.24 0.10 -0.13 -0.10 0.04 14 1 0.04 -0.27 -0.13 0.11 -0.63 -0.33 0.05 -0.32 -0.16 15 1 0.00 0.05 -0.32 0.01 0.04 -0.17 0.00 0.02 -0.07 16 1 0.01 -0.01 -0.23 0.00 0.00 -0.11 0.00 0.01 0.12 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.03 0.03 -0.21 -0.12 0.11 0.41 0.24 -0.21 19 1 -0.05 0.03 -0.02 -0.14 0.09 -0.05 0.47 -0.29 0.17 20 1 0.00 0.00 -0.06 0.00 -0.01 -0.17 0.01 0.02 0.43 52 53 54 A A A Frequencies -- 3135.3540 3143.7553 3153.0543 Red. masses -- 1.1017 1.0995 1.1028 Frc consts -- 6.3807 6.4025 6.4599 IR Inten -- 7.6364 23.5256 17.7451 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.08 0.04 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 5 1 0.22 0.19 -0.08 0.07 0.06 -0.03 -0.01 -0.01 0.00 6 1 0.71 -0.34 0.28 0.17 -0.08 0.07 0.05 -0.02 0.02 7 1 0.03 -0.31 -0.15 0.00 -0.05 -0.02 0.01 -0.08 -0.04 8 6 0.02 -0.01 0.01 -0.08 0.02 -0.03 0.00 0.00 0.00 9 1 -0.04 -0.03 0.02 0.25 0.18 -0.10 0.01 0.01 0.00 10 1 0.00 0.00 -0.06 -0.02 -0.01 0.21 0.00 0.00 -0.01 11 1 -0.17 0.10 -0.06 0.74 -0.43 0.25 0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 -0.20 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.07 0.06 0.00 0.00 0.00 0.54 0.30 -0.25 19 1 -0.07 0.04 -0.03 0.02 -0.01 0.01 -0.05 0.02 0.00 20 1 0.00 0.00 -0.03 0.00 0.00 0.03 -0.05 -0.04 -0.70 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 35 and mass 78.91834 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 164.02006 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 685.121369 1612.456603 1870.299997 X 0.999717 0.023796 0.000380 Y -0.023798 0.999696 0.006440 Z -0.000227 -0.006448 0.999979 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12642 0.05372 0.04631 Rotational constants (GHZ): 2.63419 1.11925 0.96495 Zero-point vibrational energy 471984.0 (Joules/Mol) 112.80688 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.19 264.65 309.45 343.75 363.76 (Kelvin) 374.10 397.24 426.30 485.85 538.69 556.37 636.63 726.53 893.83 1036.56 1248.66 1357.26 1362.06 1399.76 1430.27 1481.80 1514.80 1582.88 1606.42 1722.49 1800.70 1817.21 1857.42 1979.95 2051.50 2053.06 2076.85 2100.20 2170.33 2181.38 2187.03 2189.95 2200.01 2212.65 2216.25 2233.04 4379.34 4385.31 4396.52 4407.20 4468.43 4469.27 4477.45 4482.68 4495.37 4507.95 4511.07 4523.16 4536.54 Zero-point correction= 0.179769 (Hartree/Particle) Thermal correction to Energy= 0.189088 Thermal correction to Enthalpy= 0.190032 Thermal correction to Gibbs Free Energy= 0.145620 Sum of electronic and zero-point Energies= -2808.012206 Sum of electronic and thermal Energies= -2808.002887 Sum of electronic and thermal Enthalpies= -2808.001942 Sum of electronic and thermal Free Energies= -2808.046355 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.655 34.473 93.473 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.193 Rotational 0.889 2.981 29.115 Vibrational 116.877 28.512 23.166 Vibration 1 0.599 1.967 4.068 Vibration 2 0.631 1.862 2.288 Vibration 3 0.645 1.818 2.000 Vibration 4 0.657 1.781 1.811 Vibration 5 0.664 1.758 1.711 Vibration 6 0.668 1.746 1.662 Vibration 7 0.678 1.718 1.558 Vibration 8 0.690 1.681 1.438 Vibration 9 0.718 1.600 1.223 Vibration 10 0.746 1.525 1.062 Vibration 11 0.755 1.499 1.013 Vibration 12 0.802 1.377 0.819 Vibration 13 0.860 1.239 0.646 Q Log10(Q) Ln(Q) Total Bot 0.104593D-66 -66.980497 -154.228294 Total V=0 0.509822D+16 15.707419 36.167669 Vib (Bot) 0.246191D-80 -80.608727 -185.608454 Vib (Bot) 1 0.281974D+01 0.450209 1.036645 Vib (Bot) 2 0.109042D+01 0.037595 0.086565 Vib (Bot) 3 0.921566D+00 -0.035473 -0.081680 Vib (Bot) 4 0.821104D+00 -0.085602 -0.197106 Vib (Bot) 5 0.770931D+00 -0.112985 -0.260157 Vib (Bot) 6 0.747006D+00 -0.126676 -0.291683 Vib (Bot) 7 0.697790D+00 -0.156275 -0.359837 Vib (Bot) 8 0.643180D+00 -0.191667 -0.441330 Vib (Bot) 9 0.550690D+00 -0.259093 -0.596584 Vib (Bot) 10 0.484794D+00 -0.314443 -0.724032 Vib (Bot) 11 0.465367D+00 -0.332205 -0.764930 Vib (Bot) 12 0.389912D+00 -0.409033 -0.941834 Vib (Bot) 13 0.324035D+00 -0.489408 -1.126903 Vib (V=0) 0.120002D+03 2.079188 4.787508 Vib (V=0) 1 0.336373D+01 0.526821 1.213050 Vib (V=0) 2 0.169959D+01 0.230345 0.530388 Vib (V=0) 3 0.154847D+01 0.189902 0.437266 Vib (V=0) 4 0.146136D+01 0.164757 0.379367 Vib (V=0) 5 0.141888D+01 0.151945 0.349865 Vib (V=0) 6 0.139890D+01 0.145786 0.335685 Vib (V=0) 7 0.135843D+01 0.133039 0.306333 Vib (V=0) 8 0.131467D+01 0.118815 0.273583 Vib (V=0) 9 0.124381D+01 0.094755 0.218182 Vib (V=0) 10 0.119644D+01 0.077890 0.179348 Vib (V=0) 11 0.118306D+01 0.073005 0.168101 Vib (V=0) 12 0.113406D+01 0.054636 0.125804 Vib (V=0) 13 0.109582D+01 0.039738 0.091501 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825659D+08 7.916801 18.229107 Rotational 0.514553D+06 5.711430 13.151053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001336 0.000000997 -0.000030887 2 6 0.000066496 0.000012016 0.000034715 3 6 -0.000083209 -0.000018760 -0.000020044 4 6 0.000015108 -0.000017123 0.000021811 5 1 -0.000006761 -0.000001887 0.000007320 6 1 -0.000007811 0.000001079 -0.000006898 7 1 -0.000009588 -0.000000807 -0.000000564 8 6 -0.000007487 -0.000004554 0.000017424 9 1 -0.000008051 -0.000006334 0.000002925 10 1 -0.000001934 -0.000001244 -0.000008749 11 1 -0.000016415 -0.000006680 -0.000008524 12 6 0.000030990 0.000030972 -0.000005389 13 1 0.000000414 -0.000010635 0.000009405 14 1 0.000002940 -0.000005862 0.000006588 15 1 0.000004702 -0.000007682 -0.000002129 16 1 -0.000012238 0.000012926 -0.000010512 17 35 0.000001904 0.000006301 -0.000003528 18 1 0.000008262 0.000008937 -0.000000692 19 1 0.000014490 0.000005890 -0.000001043 20 1 0.000009526 0.000002449 -0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083209 RMS 0.000018243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065301 RMS 0.000008926 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 --- 0.00159 0.00272 0.00299 0.00362 0.00819 Eigenvalues --- 0.03204 0.04540 0.04559 0.04679 0.04699 Eigenvalues --- 0.04755 0.04764 0.04808 0.04843 0.04892 Eigenvalues --- 0.05001 0.05273 0.05959 0.09118 0.12248 Eigenvalues --- 0.12368 0.12498 0.12721 0.12910 0.13227 Eigenvalues --- 0.13446 0.14333 0.14611 0.14799 0.15337 Eigenvalues --- 0.15829 0.15938 0.18116 0.18268 0.19950 Eigenvalues --- 0.26475 0.27010 0.27436 0.27591 0.30729 Eigenvalues --- 0.32699 0.33453 0.33586 0.33726 0.33837 Eigenvalues --- 0.33993 0.34110 0.34290 0.34381 0.34610 Eigenvalues --- 0.34835 0.34973 0.35130 0.35362 Angle between quadratic step and forces= 67.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018233 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88068 0.00001 0.00000 0.00008 0.00008 2.88077 R2 2.06542 0.00000 0.00000 -0.00001 -0.00001 2.06541 R3 2.07155 0.00000 0.00000 0.00001 0.00001 2.07156 R4 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R5 2.93089 -0.00007 0.00000 -0.00031 -0.00031 2.93057 R6 2.06490 0.00001 0.00000 0.00003 0.00003 2.06493 R7 3.81797 0.00000 0.00000 0.00008 0.00008 3.81805 R8 2.90941 0.00000 0.00000 0.00005 0.00005 2.90946 R9 2.91390 0.00000 0.00000 0.00002 0.00002 2.91393 R10 2.92586 0.00003 0.00000 0.00015 0.00015 2.92601 R11 2.07097 0.00000 0.00000 -0.00001 -0.00001 2.07096 R12 2.06765 0.00000 0.00000 -0.00001 -0.00001 2.06764 R13 2.07050 0.00000 0.00000 0.00001 0.00001 2.07051 R14 2.07113 0.00000 0.00000 -0.00001 -0.00001 2.07112 R15 2.07369 -0.00001 0.00000 -0.00002 -0.00002 2.07367 R16 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R17 2.07080 0.00000 0.00000 -0.00002 -0.00002 2.07078 R18 2.06867 0.00000 0.00000 -0.00001 -0.00001 2.06866 R19 2.07350 -0.00001 0.00000 -0.00002 -0.00002 2.07348 A1 1.92445 -0.00001 0.00000 -0.00008 -0.00008 1.92437 A2 1.92587 0.00000 0.00000 -0.00003 -0.00003 1.92583 A3 1.95042 0.00000 0.00000 -0.00001 -0.00001 1.95041 A4 1.88413 0.00001 0.00000 0.00005 0.00005 1.88418 A5 1.88369 0.00001 0.00000 0.00006 0.00006 1.88376 A6 1.89343 0.00000 0.00000 0.00002 0.00002 1.89345 A7 2.04768 0.00000 0.00000 0.00004 0.00004 2.04772 A8 1.92098 -0.00001 0.00000 -0.00009 -0.00009 1.92089 A9 1.86065 0.00001 0.00000 -0.00005 -0.00005 1.86060 A10 1.89954 0.00001 0.00000 0.00017 0.00017 1.89971 A11 1.93761 -0.00002 0.00000 -0.00007 -0.00007 1.93754 A12 1.77817 0.00000 0.00000 -0.00002 -0.00002 1.77815 A13 1.95694 0.00000 0.00000 0.00006 0.00006 1.95700 A14 1.91792 -0.00001 0.00000 0.00004 0.00004 1.91796 A15 1.87834 0.00000 0.00000 0.00002 0.00002 1.87837 A16 1.91480 0.00000 0.00000 -0.00006 -0.00006 1.91474 A17 1.90928 -0.00001 0.00000 -0.00009 -0.00009 1.90919 A18 1.88485 0.00001 0.00000 0.00003 0.00003 1.88488 A19 1.92091 0.00000 0.00000 -0.00002 -0.00002 1.92088 A20 1.93635 0.00000 0.00000 0.00003 0.00003 1.93638 A21 1.95219 -0.00001 0.00000 -0.00009 -0.00009 1.95210 A22 1.88980 0.00000 0.00000 0.00008 0.00008 1.88988 A23 1.87533 0.00001 0.00000 0.00006 0.00006 1.87540 A24 1.88705 0.00000 0.00000 -0.00006 -0.00006 1.88699 A25 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A26 1.93816 -0.00001 0.00000 -0.00005 -0.00005 1.93811 A27 1.94581 -0.00001 0.00000 -0.00010 -0.00010 1.94571 A28 1.88053 0.00000 0.00000 0.00004 0.00004 1.88056 A29 1.89114 0.00001 0.00000 0.00005 0.00005 1.89119 A30 1.88346 0.00001 0.00000 0.00006 0.00006 1.88352 A31 1.91301 0.00000 0.00000 -0.00003 -0.00003 1.91299 A32 1.96036 -0.00001 0.00000 -0.00008 -0.00008 1.96028 A33 1.94731 0.00000 0.00000 -0.00003 -0.00003 1.94729 A34 1.87520 0.00001 0.00000 0.00007 0.00007 1.87528 A35 1.87670 0.00001 0.00000 0.00008 0.00008 1.87678 A36 1.88796 0.00000 0.00000 0.00000 0.00000 1.88796 D1 -3.14037 -0.00001 0.00000 -0.00001 -0.00001 -3.14038 D2 -0.95626 0.00000 0.00000 0.00018 0.00018 -0.95608 D3 0.95898 0.00001 0.00000 0.00009 0.00009 0.95907 D4 -1.06056 -0.00001 0.00000 -0.00002 -0.00002 -1.06059 D5 1.12355 0.00000 0.00000 0.00017 0.00017 1.12372 D6 3.03878 0.00001 0.00000 0.00008 0.00008 3.03887 D7 1.04777 -0.00001 0.00000 -0.00003 -0.00003 1.04773 D8 -3.05131 0.00000 0.00000 0.00016 0.00016 -3.05114 D9 -1.13607 0.00000 0.00000 0.00008 0.00008 -1.13599 D10 -1.05174 0.00000 0.00000 0.00020 0.00020 -1.05154 D11 3.09704 0.00001 0.00000 0.00021 0.00021 3.09724 D12 1.04871 0.00000 0.00000 0.00013 0.00013 1.04884 D13 3.03669 0.00000 0.00000 0.00013 0.00013 3.03683 D14 0.90229 0.00001 0.00000 0.00014 0.00014 0.90243 D15 -1.14604 0.00000 0.00000 0.00007 0.00007 -1.14597 D16 1.09323 0.00000 0.00000 0.00010 0.00010 1.09332 D17 -1.04118 0.00001 0.00000 0.00011 0.00011 -1.04107 D18 -3.08951 0.00000 0.00000 0.00003 0.00003 -3.08947 D19 -3.11523 0.00000 0.00000 -0.00033 -0.00033 -3.11556 D20 -1.02399 0.00001 0.00000 -0.00023 -0.00023 -1.02422 D21 1.08465 0.00000 0.00000 -0.00034 -0.00034 1.08431 D22 -0.97905 -0.00001 0.00000 -0.00028 -0.00028 -0.97933 D23 1.11219 0.00000 0.00000 -0.00018 -0.00018 1.11201 D24 -3.06236 -0.00001 0.00000 -0.00029 -0.00029 -3.06265 D25 1.08557 0.00000 0.00000 -0.00034 -0.00034 1.08523 D26 -3.10638 0.00000 0.00000 -0.00023 -0.00023 -3.10661 D27 -0.99774 0.00000 0.00000 -0.00034 -0.00034 -0.99808 D28 -3.07996 0.00000 0.00000 -0.00031 -0.00031 -3.08027 D29 -0.99797 0.00000 0.00000 -0.00030 -0.00030 -0.99827 D30 1.10300 0.00000 0.00000 -0.00031 -0.00031 1.10269 D31 1.04402 0.00000 0.00000 -0.00037 -0.00037 1.04364 D32 3.12601 0.00000 0.00000 -0.00036 -0.00036 3.12565 D33 -1.05621 0.00000 0.00000 -0.00037 -0.00037 -1.05658 D34 -1.03569 0.00000 0.00000 -0.00024 -0.00024 -1.03593 D35 1.04630 0.00000 0.00000 -0.00023 -0.00023 1.04607 D36 -3.13592 0.00000 0.00000 -0.00024 -0.00024 -3.13616 D37 3.02114 0.00000 0.00000 -0.00014 -0.00014 3.02100 D38 -1.17894 0.00000 0.00000 -0.00012 -0.00012 -1.17905 D39 0.94440 0.00000 0.00000 -0.00020 -0.00020 0.94420 D40 -1.13177 0.00000 0.00000 -0.00011 -0.00011 -1.13187 D41 0.95135 0.00000 0.00000 -0.00008 -0.00008 0.95126 D42 3.07469 0.00000 0.00000 -0.00017 -0.00017 3.07452 D43 0.95144 0.00000 0.00000 -0.00022 -0.00022 0.95122 D44 3.03455 0.00000 0.00000 -0.00020 -0.00020 3.03435 D45 -1.12529 0.00000 0.00000 -0.00028 -0.00028 -1.12557 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000839 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-2.650048D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5244 -DE/DX = 0.0 ! ! R2 R(1,18) 1.093 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.551 -DE/DX = -0.0001 ! ! R6 R(2,16) 1.0927 -DE/DX = 0.0 ! ! R7 R(2,17) 2.0204 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5396 -DE/DX = 0.0 ! ! R9 R(3,8) 1.542 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5483 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0959 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0957 -DE/DX = 0.0 ! ! R14 R(8,9) 1.096 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0973 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0931 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0958 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0947 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.2629 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.344 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.7508 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.9529 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.9277 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.4858 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3236 -DE/DX = 0.0 ! ! A8 A(1,2,16) 110.0642 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.6075 -DE/DX = 0.0 ! ! A10 A(3,2,16) 108.8356 -DE/DX = 0.0 ! ! A11 A(3,2,17) 111.0171 -DE/DX = 0.0 ! ! A12 A(16,2,17) 101.8816 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1245 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.8887 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.6212 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.7102 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.3939 -DE/DX = 0.0 ! ! A18 A(8,3,12) 107.9937 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.0598 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.9445 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.8523 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.2777 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4488 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.1199 -DE/DX = 0.0 ! ! A25 A(3,8,9) 110.1626 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.0482 -DE/DX = 0.0 ! ! A27 A(3,8,11) 111.4868 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.7462 -DE/DX = 0.0 ! ! A29 A(9,8,11) 108.3542 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.9141 -DE/DX = 0.0 ! ! A31 A(3,12,13) 109.6076 -DE/DX = 0.0 ! ! A32 A(3,12,14) 112.3204 -DE/DX = 0.0 ! ! A33 A(3,12,15) 111.5729 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.4412 -DE/DX = 0.0 ! ! A35 A(13,12,15) 107.5272 -DE/DX = 0.0 ! ! A36 A(14,12,15) 108.1724 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -179.93 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -54.7895 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 54.9454 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -60.7659 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 64.3746 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 174.1095 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 60.0325 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) -174.827 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -65.0921 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -60.2603 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 177.4471 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 60.0866 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 173.9897 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) 51.6971 -DE/DX = 0.0 ! ! D15 D(16,2,3,12) -65.6633 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 62.6373 -DE/DX = 0.0 ! ! D17 D(17,2,3,8) -59.6553 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -177.0158 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -178.4894 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -58.6704 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 62.1458 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -56.0954 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 63.7236 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -175.4601 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 62.1986 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) -177.9825 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -57.1662 -DE/DX = 0.0 ! ! D28 D(2,3,8,9) -176.4687 -DE/DX = 0.0 ! ! D29 D(2,3,8,10) -57.1795 -DE/DX = 0.0 ! ! D30 D(2,3,8,11) 63.1971 -DE/DX = 0.0 ! ! D31 D(4,3,8,9) 59.8178 -DE/DX = 0.0 ! ! D32 D(4,3,8,10) 179.107 -DE/DX = 0.0 ! ! D33 D(4,3,8,11) -60.5164 -DE/DX = 0.0 ! ! D34 D(12,3,8,9) -59.3406 -DE/DX = 0.0 ! ! D35 D(12,3,8,10) 59.9486 -DE/DX = 0.0 ! ! D36 D(12,3,8,11) -179.6747 -DE/DX = 0.0 ! ! D37 D(2,3,12,13) 173.0984 -DE/DX = 0.0 ! ! D38 D(2,3,12,14) -67.548 -DE/DX = 0.0 ! ! D39 D(2,3,12,15) 54.1104 -DE/DX = 0.0 ! ! D40 D(4,3,12,13) -64.8455 -DE/DX = 0.0 ! ! D41 D(4,3,12,14) 54.5081 -DE/DX = 0.0 ! ! D42 D(4,3,12,15) 176.1665 -DE/DX = 0.0 ! ! D43 D(8,3,12,13) 54.5134 -DE/DX = 0.0 ! ! D44 D(8,3,12,14) 173.867 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat May 25 06:18:47 2019.