Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273851/Gau-629310.inp" -scrdir="/scratch/webmo-1704971/273851/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 629311. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Sep-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- C6H13Br 3-bromo-3-methylpentane Cs ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 C 3 B10 2 A9 1 D8 0 H 11 B11 3 A10 2 D9 0 H 11 B12 3 A11 2 D10 0 H 11 B13 3 A12 2 D11 0 Br 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 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 1.52823 B2 1.53494 B3 1.53494 B4 1.52823 B5 1.09187 B6 1.09067 B7 1.09195 B8 1.09795 B9 1.09266 B10 1.52192 B11 1.08854 B12 1.08854 B13 1.09635 B14 2.05155 B15 1.09795 B16 1.09266 B17 1.09187 B18 1.09195 B19 1.09067 A1 117.73069 A2 109.49037 A3 117.73069 A4 109.7223 A5 111.40941 A6 112.15742 A7 105.78718 A8 108.15168 A9 113.14958 A10 111.72895 A11 111.72895 A12 108.86089 A13 107.03116 A14 108.84975 A15 109.53494 A16 109.7223 A17 112.15742 A18 111.40941 D1 -179.93403 D2 179.93403 D3 -178.12213 D4 -58.68201 D5 62.75158 D6 -58.19898 D7 55.19052 D8 52.84615 D9 -177.9375 D10 -56.7912 D11 62.63565 D12 -64.25284 D13 120.28205 D14 -124.05401 D15 178.12213 D16 -62.75158 D17 58.68201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5282 estimate D2E/DX2 ! ! R2 R(1,18) 1.0919 estimate D2E/DX2 ! ! R3 R(1,19) 1.0919 estimate D2E/DX2 ! ! R4 R(1,20) 1.0907 estimate D2E/DX2 ! ! R5 R(2,3) 1.5349 estimate D2E/DX2 ! ! R6 R(2,16) 1.098 estimate D2E/DX2 ! ! R7 R(2,17) 1.0927 estimate D2E/DX2 ! ! R8 R(3,4) 1.5349 estimate D2E/DX2 ! ! R9 R(3,11) 1.5219 estimate D2E/DX2 ! ! R10 R(3,15) 2.0516 estimate D2E/DX2 ! ! R11 R(4,5) 1.5282 estimate D2E/DX2 ! ! R12 R(4,9) 1.098 estimate D2E/DX2 ! ! R13 R(4,10) 1.0927 estimate D2E/DX2 ! ! R14 R(5,6) 1.0919 estimate D2E/DX2 ! ! R15 R(5,7) 1.0907 estimate D2E/DX2 ! ! R16 R(5,8) 1.0919 estimate D2E/DX2 ! ! R17 R(11,12) 1.0885 estimate D2E/DX2 ! ! R18 R(11,13) 1.0885 estimate D2E/DX2 ! ! R19 R(11,14) 1.0963 estimate D2E/DX2 ! ! A1 A(2,1,18) 109.7223 estimate D2E/DX2 ! ! A2 A(2,1,19) 112.1574 estimate D2E/DX2 ! ! A3 A(2,1,20) 111.4094 estimate D2E/DX2 ! ! A4 A(18,1,19) 107.2819 estimate D2E/DX2 ! ! A5 A(18,1,20) 107.9129 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.1796 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.7307 estimate D2E/DX2 ! ! A8 A(1,2,16) 108.8498 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.5349 estimate D2E/DX2 ! ! A10 A(3,2,16) 105.7872 estimate D2E/DX2 ! ! A11 A(3,2,17) 108.1517 estimate D2E/DX2 ! ! A12 A(16,2,17) 106.155 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4904 estimate D2E/DX2 ! ! A14 A(2,3,11) 113.1496 estimate D2E/DX2 ! ! A15 A(2,3,15) 107.0312 estimate D2E/DX2 ! ! A16 A(4,3,11) 113.1496 estimate D2E/DX2 ! ! A17 A(4,3,15) 107.0312 estimate D2E/DX2 ! ! A18 A(11,3,15) 106.579 estimate D2E/DX2 ! ! A19 A(3,4,5) 117.7307 estimate D2E/DX2 ! ! A20 A(3,4,9) 105.7872 estimate D2E/DX2 ! ! A21 A(3,4,10) 108.1517 estimate D2E/DX2 ! ! A22 A(5,4,9) 108.8498 estimate D2E/DX2 ! ! A23 A(5,4,10) 109.5349 estimate D2E/DX2 ! ! A24 A(9,4,10) 106.155 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.7223 estimate D2E/DX2 ! ! A26 A(4,5,7) 111.4094 estimate D2E/DX2 ! ! A27 A(4,5,8) 112.1574 estimate D2E/DX2 ! ! A28 A(6,5,7) 107.9129 estimate D2E/DX2 ! ! A29 A(6,5,8) 107.2819 estimate D2E/DX2 ! ! A30 A(7,5,8) 108.1796 estimate D2E/DX2 ! ! A31 A(3,11,12) 111.7289 estimate D2E/DX2 ! ! A32 A(3,11,13) 111.7289 estimate D2E/DX2 ! ! A33 A(3,11,14) 108.8609 estimate D2E/DX2 ! ! A34 A(12,11,13) 108.0155 estimate D2E/DX2 ! ! A35 A(12,11,14) 108.1928 estimate D2E/DX2 ! ! A36 A(13,11,14) 108.1928 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 178.1221 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -61.5958 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 54.0681 estimate D2E/DX2 ! ! D4 D(19,1,2,3) -62.7516 estimate D2E/DX2 ! ! D5 D(19,1,2,16) 57.5305 estimate D2E/DX2 ! ! D6 D(19,1,2,17) 173.1944 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 58.682 estimate D2E/DX2 ! ! D8 D(20,1,2,16) 178.9641 estimate D2E/DX2 ! ! D9 D(20,1,2,17) -65.372 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -179.934 estimate D2E/DX2 ! ! D11 D(1,2,3,11) 52.8462 estimate D2E/DX2 ! ! D12 D(1,2,3,15) -64.2528 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 58.199 estimate D2E/DX2 ! ! D14 D(16,2,3,11) -69.0208 estimate D2E/DX2 ! ! D15 D(16,2,3,15) 173.8802 estimate D2E/DX2 ! ! D16 D(17,2,3,4) -55.1905 estimate D2E/DX2 ! ! D17 D(17,2,3,11) 177.5897 estimate D2E/DX2 ! ! D18 D(17,2,3,15) 60.4907 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 179.934 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -58.199 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 55.1905 estimate D2E/DX2 ! ! D22 D(11,3,4,5) -52.8462 estimate D2E/DX2 ! ! D23 D(11,3,4,9) 69.0208 estimate D2E/DX2 ! ! D24 D(11,3,4,10) -177.5897 estimate D2E/DX2 ! ! D25 D(15,3,4,5) 64.2528 estimate D2E/DX2 ! ! D26 D(15,3,4,9) -173.8802 estimate D2E/DX2 ! ! D27 D(15,3,4,10) -60.4907 estimate D2E/DX2 ! ! D28 D(2,3,11,12) -177.9375 estimate D2E/DX2 ! ! D29 D(2,3,11,13) -56.7912 estimate D2E/DX2 ! ! D30 D(2,3,11,14) 62.6356 estimate D2E/DX2 ! ! D31 D(4,3,11,12) 56.7912 estimate D2E/DX2 ! ! D32 D(4,3,11,13) 177.9375 estimate D2E/DX2 ! ! D33 D(4,3,11,14) -62.6356 estimate D2E/DX2 ! ! D34 D(15,3,11,12) -60.5732 estimate D2E/DX2 ! ! D35 D(15,3,11,13) 60.5732 estimate D2E/DX2 ! ! D36 D(15,3,11,14) -180.0 estimate D2E/DX2 ! ! D37 D(3,4,5,6) -178.1221 estimate D2E/DX2 ! ! D38 D(3,4,5,7) -58.682 estimate D2E/DX2 ! ! D39 D(3,4,5,8) 62.7516 estimate D2E/DX2 ! ! D40 D(9,4,5,6) 61.5958 estimate D2E/DX2 ! ! D41 D(9,4,5,7) -178.9641 estimate D2E/DX2 ! ! D42 D(9,4,5,8) -57.5305 estimate D2E/DX2 ! ! D43 D(10,4,5,6) -54.0681 estimate D2E/DX2 ! ! D44 D(10,4,5,7) 65.372 estimate D2E/DX2 ! ! D45 D(10,4,5,8) -173.1944 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 1.528233 3 6 0 1.358647 0.000000 2.242467 4 6 0 1.138651 -0.001666 3.761563 5 6 0 2.375471 -0.003476 4.659208 6 1 0 2.070262 -0.038213 5.706980 7 1 0 3.007171 -0.871085 4.464877 8 1 0 2.981286 0.895399 4.527437 9 1 0 0.544340 0.895729 3.978310 10 1 0 0.503735 -0.854751 4.012630 11 6 0 2.281516 1.115331 1.772780 12 1 0 3.250188 1.072047 2.267475 13 1 0 2.450100 1.073218 0.698196 14 1 0 1.819288 2.080964 2.009164 15 35 0 2.287016 -1.766835 1.767825 16 1 0 -0.523958 0.897292 1.882968 17 1 0 -0.576641 -0.853170 1.893598 18 1 0 -1.027271 -0.033681 -0.368465 19 1 0 0.463027 0.899084 -0.411831 20 1 0 0.527795 -0.867457 -0.398126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528233 0.000000 3 C 2.621942 1.534944 0.000000 4 C 3.930125 2.506849 1.534944 0.000000 5 C 5.229827 3.930125 2.621942 1.528233 0.000000 6 H 6.071002 4.663622 3.537048 2.157286 1.091873 7 H 5.453163 4.292522 2.900953 2.177592 1.090667 8 H 5.494315 4.322619 2.942072 2.187829 1.091948 9 H 4.114071 2.664867 2.116265 1.097954 2.150636 10 H 4.133467 2.675178 2.143583 1.092660 2.155488 11 C 3.097099 2.551290 1.521925 2.551290 3.097099 12 H 4.105417 3.501355 2.174359 2.800669 2.764464 13 H 2.764464 2.800669 2.174359 3.501355 4.105417 14 H 3.417156 2.805622 2.144068 2.805622 3.417156 15 Br 3.387824 2.899923 2.051551 2.899923 3.387824 16 H 2.150636 1.097954 2.116265 2.664867 4.114071 17 H 2.155488 1.092660 2.143583 2.675178 4.133467 18 H 1.091873 2.157286 3.537048 4.663622 6.071002 19 H 1.091948 2.187829 2.942072 4.322619 5.494315 20 H 1.090667 2.177592 2.900953 4.292522 5.453163 6 7 8 9 10 6 H 0.000000 7 H 1.764736 0.000000 8 H 1.758670 1.767781 0.000000 9 H 2.487767 3.069840 2.498049 0.000000 10 H 2.447766 2.544009 3.076737 1.751287 0.000000 11 C 4.105268 3.423421 2.850647 2.816091 3.472557 12 H 3.801986 2.943364 2.282748 3.206190 3.781682 13 H 5.144654 4.275339 3.869995 3.797705 4.300101 14 H 4.269396 4.019475 3.016206 2.628270 3.789851 15 Br 4.307210 2.931737 3.896789 3.874585 3.008511 16 H 4.714681 4.718293 4.390895 2.351961 2.943004 17 H 4.712975 4.410839 4.759564 2.943004 2.378552 18 H 6.819513 6.351312 6.395434 4.714681 4.712975 19 H 6.395434 5.778274 5.544187 4.390895 4.759564 20 H 6.351312 5.458582 5.778274 4.718293 4.410839 11 12 13 14 15 11 C 0.000000 12 H 1.088542 0.000000 13 H 1.088542 1.761471 0.000000 14 H 1.096348 1.769777 1.769777 0.000000 15 Br 2.882175 3.039178 3.039178 3.883628 0.000000 16 H 2.816091 3.797705 3.206190 2.628270 3.874585 17 H 3.472557 4.300101 3.781682 3.789851 3.008511 18 H 4.105268 5.144654 3.801986 4.269396 4.307210 19 H 2.850647 3.869995 2.282748 3.016206 3.896789 20 H 3.423421 4.275339 2.943364 4.019475 2.931737 16 17 18 19 20 16 H 0.000000 17 H 1.751287 0.000000 18 H 2.487767 2.447766 0.000000 19 H 2.498049 3.076737 1.758670 0.000000 20 H 3.069840 2.544009 1.764736 1.767781 0.000000 Stoichiometry C6H13Br Framework group CS[SG(C2HBr),X(C4H12)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603334 0.518007 2.614914 2 6 0 -0.603334 1.212156 1.253424 3 6 0 -0.605322 0.326167 0.000000 4 6 0 -0.603334 1.212156 -1.253424 5 6 0 -0.603334 0.518007 -2.614914 6 1 0 -0.568150 1.265786 -3.409757 7 1 0 0.263350 -0.134167 -2.729291 8 1 0 -1.503095 -0.080388 -2.772094 9 1 0 -1.499859 1.841242 -1.175981 10 1 0 0.250679 1.890723 -1.189276 11 6 0 -1.722002 -0.707893 0.000000 12 1 0 -1.680136 -1.346232 -0.880735 13 1 0 -1.680136 -1.346232 0.880735 14 1 0 -2.686957 -0.187470 0.000000 15 35 0 1.160153 -0.718802 -0.000000 16 1 0 -1.499859 1.841242 1.175981 17 1 0 0.250679 1.890723 1.189276 18 1 0 -0.568150 1.265786 3.409757 19 1 0 -1.503095 -0.080388 2.772094 20 1 0 0.263350 -0.134167 2.729291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7229611 1.5615636 1.0197533 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 182 symmetry adapted cartesian basis functions of A' symmetry. There are 127 symmetry adapted cartesian basis functions of A" symmetry. There are 170 symmetry adapted basis functions of A' symmetry. There are 123 symmetry adapted basis functions of A" symmetry. 293 basis functions, 456 primitive gaussians, 309 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 548.8991720011 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 293 RedAO= T EigKep= 1.24D-05 NBF= 170 123 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 170 123 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (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") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (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 of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2810.70033305 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0014 ********************************************************************** 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") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (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 -- -482.79115 -62.44567 -56.26522 -56.26168 -56.26165 Alpha occ. eigenvalues -- -10.24303 -10.18140 -10.18138 -10.17357 -10.16258 Alpha occ. eigenvalues -- -10.16258 -8.66397 -6.49414 -6.48289 -6.48285 Alpha occ. eigenvalues -- -2.60454 -2.60140 -2.60137 -2.59240 -2.59240 Alpha occ. eigenvalues -- -0.85227 -0.76642 -0.74711 -0.72370 -0.67280 Alpha occ. eigenvalues -- -0.61406 -0.54471 -0.48215 -0.47884 -0.44958 Alpha occ. eigenvalues -- -0.43683 -0.41317 -0.40938 -0.39078 -0.38038 Alpha occ. eigenvalues -- -0.36559 -0.34940 -0.34198 -0.33974 -0.32399 Alpha occ. eigenvalues -- -0.27176 -0.27158 Alpha virt. eigenvalues -- -0.02505 -0.00167 0.01587 0.01799 0.02508 Alpha virt. eigenvalues -- 0.03949 0.04113 0.05163 0.05173 0.05505 Alpha virt. eigenvalues -- 0.07023 0.07923 0.08355 0.08683 0.08940 Alpha virt. eigenvalues -- 0.08951 0.09486 0.09768 0.11561 0.11568 Alpha virt. eigenvalues -- 0.12909 0.13168 0.14439 0.14833 0.16306 Alpha virt. eigenvalues -- 0.17129 0.17226 0.18875 0.19086 0.19594 Alpha virt. eigenvalues -- 0.19873 0.20644 0.21182 0.21746 0.22215 Alpha virt. eigenvalues -- 0.22515 0.22766 0.24710 0.25038 0.25494 Alpha virt. eigenvalues -- 0.25778 0.26517 0.27171 0.28173 0.29348 Alpha virt. eigenvalues -- 0.31342 0.32628 0.35318 0.35363 0.38977 Alpha virt. eigenvalues -- 0.39304 0.39567 0.40274 0.40380 0.42627 Alpha virt. eigenvalues -- 0.43089 0.44110 0.44657 0.48528 0.49997 Alpha virt. eigenvalues -- 0.50128 0.50400 0.51702 0.51849 0.52691 Alpha virt. eigenvalues -- 0.55617 0.56396 0.57191 0.58365 0.59155 Alpha virt. eigenvalues -- 0.60060 0.60449 0.61290 0.63085 0.64091 Alpha virt. eigenvalues -- 0.64214 0.64847 0.65549 0.65863 0.69881 Alpha virt. eigenvalues -- 0.69986 0.71666 0.73516 0.74418 0.74890 Alpha virt. eigenvalues -- 0.75530 0.77132 0.79633 0.82960 0.84536 Alpha virt. eigenvalues -- 0.86940 0.87560 0.87871 0.91975 0.92399 Alpha virt. eigenvalues -- 0.97522 0.98727 1.00134 1.02742 1.04515 Alpha virt. eigenvalues -- 1.06252 1.06367 1.09418 1.11934 1.12178 Alpha virt. eigenvalues -- 1.14921 1.15379 1.19360 1.20748 1.21156 Alpha virt. eigenvalues -- 1.23183 1.28099 1.28848 1.29573 1.30952 Alpha virt. eigenvalues -- 1.32080 1.36382 1.38880 1.39826 1.44312 Alpha virt. eigenvalues -- 1.46558 1.47900 1.49223 1.50704 1.50918 Alpha virt. eigenvalues -- 1.52730 1.69348 1.69371 1.73111 1.75000 Alpha virt. eigenvalues -- 1.79984 1.80542 1.81536 1.85636 1.86455 Alpha virt. eigenvalues -- 1.91555 1.93529 1.93811 1.94647 1.98571 Alpha virt. eigenvalues -- 2.00451 2.03542 2.05329 2.08383 2.11225 Alpha virt. eigenvalues -- 2.11874 2.15167 2.15939 2.18462 2.20652 Alpha virt. eigenvalues -- 2.21341 2.23355 2.25486 2.27747 2.28042 Alpha virt. eigenvalues -- 2.30018 2.33086 2.33477 2.34144 2.34412 Alpha virt. eigenvalues -- 2.36698 2.37859 2.38967 2.41086 2.41670 Alpha virt. eigenvalues -- 2.45718 2.47684 2.49418 2.50910 2.51292 Alpha virt. eigenvalues -- 2.63316 2.66749 2.69150 2.70426 2.73555 Alpha virt. eigenvalues -- 2.74569 2.76189 2.80817 2.85114 2.86314 Alpha virt. eigenvalues -- 2.87753 2.89506 2.91588 3.00680 3.01082 Alpha virt. eigenvalues -- 3.12165 3.15823 3.19585 3.23742 3.24469 Alpha virt. eigenvalues -- 3.25829 3.26054 3.30735 3.30775 3.34782 Alpha virt. eigenvalues -- 3.35775 3.37251 3.40919 3.43496 3.45016 Alpha virt. eigenvalues -- 3.47281 3.49119 3.54456 3.58639 3.58984 Alpha virt. eigenvalues -- 3.59094 3.61747 3.62281 3.63200 3.64369 Alpha virt. eigenvalues -- 3.65647 3.66903 3.72818 3.76488 3.80118 Alpha virt. eigenvalues -- 3.82440 3.90988 4.02684 4.07748 4.19457 Alpha virt. eigenvalues -- 4.21546 4.24032 4.24351 4.25064 4.25126 Alpha virt. eigenvalues -- 4.27880 4.34834 4.41488 4.45026 4.55231 Alpha virt. eigenvalues -- 4.57149 6.28156 6.28343 6.38747 6.39596 Alpha virt. eigenvalues -- 6.43547 6.98018 7.65638 7.67920 7.85261 Alpha virt. eigenvalues -- 23.71757 23.89353 23.93452 24.00020 24.01876 Alpha virt. eigenvalues -- 24.09945 48.16664 289.86402 289.88488 290.08492 Alpha virt. eigenvalues -- 1021.01206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346434 0.085356 0.041687 -0.085526 -0.020200 0.000344 2 C 0.085356 5.441306 -0.029058 0.227309 -0.085526 0.003051 3 C 0.041687 -0.029058 5.208603 -0.029058 0.041687 0.021214 4 C -0.085526 0.227309 -0.029058 5.441306 0.085356 -0.032660 5 C -0.020200 -0.085526 0.041687 0.085356 5.346434 0.388006 6 H 0.000344 0.003051 0.021214 -0.032660 0.388006 0.568701 7 H 0.000106 -0.004599 0.000466 -0.060541 0.444815 -0.026248 8 H -0.000307 0.002916 -0.027975 -0.029781 0.422788 -0.030077 9 H 0.004964 -0.038962 0.031101 0.388972 -0.040624 -0.004727 10 H -0.004782 -0.003810 -0.071697 0.425116 -0.017404 -0.006795 11 C 0.004881 -0.104663 0.201750 -0.104663 0.004881 -0.001019 12 H 0.002137 0.012377 -0.053518 -0.008833 0.004132 0.000086 13 H 0.004132 -0.008833 -0.053518 0.012377 0.002137 0.000003 14 H -0.004200 -0.007338 0.018608 -0.007338 -0.004200 -0.000050 15 Br -0.027347 -0.050765 0.346903 -0.050765 -0.027347 -0.000018 16 H -0.040624 0.388972 0.031101 -0.038962 0.004964 -0.000037 17 H -0.017404 0.425116 -0.071697 -0.003810 -0.004782 -0.000036 18 H 0.388006 -0.032660 0.021214 0.003051 0.000344 -0.000000 19 H 0.422788 -0.029781 -0.027975 0.002916 -0.000307 -0.000000 20 H 0.444815 -0.060541 0.000466 -0.004599 0.000106 -0.000000 7 8 9 10 11 12 1 C 0.000106 -0.000307 0.004964 -0.004782 0.004881 0.002137 2 C -0.004599 0.002916 -0.038962 -0.003810 -0.104663 0.012377 3 C 0.000466 -0.027975 0.031101 -0.071697 0.201750 -0.053518 4 C -0.060541 -0.029781 0.388972 0.425116 -0.104663 -0.008833 5 C 0.444815 0.422788 -0.040624 -0.017404 0.004881 0.004132 6 H -0.026248 -0.030077 -0.004727 -0.006795 -0.001019 0.000086 7 H 0.531295 -0.032465 0.007142 -0.004747 -0.003263 0.000158 8 H -0.032465 0.580727 -0.007474 0.007361 0.000675 -0.000988 9 H 0.007142 -0.007474 0.593075 -0.037852 -0.026717 0.000043 10 H -0.004747 0.007361 -0.037852 0.583318 0.018787 -0.000145 11 C -0.003263 0.000675 -0.026717 0.018787 5.457438 0.430291 12 H 0.000158 -0.000988 0.000043 -0.000145 0.430291 0.541772 13 H -0.000102 0.000122 -0.000199 -0.000239 0.430291 -0.024353 14 H 0.000039 0.000122 0.000254 -0.000088 0.365730 -0.029792 15 Br 0.004209 0.000405 0.012900 -0.006909 -0.123859 -0.008950 16 H 0.000001 0.000026 0.004459 -0.000018 -0.026717 -0.000199 17 H 0.000071 0.000020 -0.000018 0.004995 0.018787 -0.000239 18 H -0.000000 -0.000000 -0.000037 -0.000036 -0.001019 0.000003 19 H 0.000001 -0.000001 0.000026 0.000020 0.000675 0.000122 20 H -0.000001 0.000001 0.000001 0.000071 -0.003263 -0.000102 13 14 15 16 17 18 1 C 0.004132 -0.004200 -0.027347 -0.040624 -0.017404 0.388006 2 C -0.008833 -0.007338 -0.050765 0.388972 0.425116 -0.032660 3 C -0.053518 0.018608 0.346903 0.031101 -0.071697 0.021214 4 C 0.012377 -0.007338 -0.050765 -0.038962 -0.003810 0.003051 5 C 0.002137 -0.004200 -0.027347 0.004964 -0.004782 0.000344 6 H 0.000003 -0.000050 -0.000018 -0.000037 -0.000036 -0.000000 7 H -0.000102 0.000039 0.004209 0.000001 0.000071 -0.000000 8 H 0.000122 0.000122 0.000405 0.000026 0.000020 -0.000000 9 H -0.000199 0.000254 0.012900 0.004459 -0.000018 -0.000037 10 H -0.000239 -0.000088 -0.006909 -0.000018 0.004995 -0.000036 11 C 0.430291 0.365730 -0.123859 -0.026717 0.018787 -0.001019 12 H -0.024353 -0.029792 -0.008950 -0.000199 -0.000239 0.000003 13 H 0.541772 -0.029792 -0.008950 0.000043 -0.000145 0.000086 14 H -0.029792 0.555170 0.010907 0.000254 -0.000088 -0.000050 15 Br -0.008950 0.010907 35.045854 0.012900 -0.006909 -0.000018 16 H 0.000043 0.000254 0.012900 0.593075 -0.037852 -0.004727 17 H -0.000145 -0.000088 -0.006909 -0.037852 0.583318 -0.006795 18 H 0.000086 -0.000050 -0.000018 -0.004727 -0.006795 0.568701 19 H -0.000988 0.000122 0.000405 -0.007474 0.007361 -0.030077 20 H 0.000158 0.000039 0.004209 0.007142 -0.004747 -0.026248 19 20 1 C 0.422788 0.444815 2 C -0.029781 -0.060541 3 C -0.027975 0.000466 4 C 0.002916 -0.004599 5 C -0.000307 0.000106 6 H -0.000000 -0.000000 7 H 0.000001 -0.000001 8 H -0.000001 0.000001 9 H 0.000026 0.000001 10 H 0.000020 0.000071 11 C 0.000675 -0.003263 12 H 0.000122 -0.000102 13 H -0.000988 0.000158 14 H 0.000122 0.000039 15 Br 0.000405 0.004209 16 H -0.007474 0.007142 17 H 0.007361 -0.004747 18 H -0.030077 -0.026248 19 H 0.580727 -0.032465 20 H -0.032465 0.531295 Mulliken charges: 1 1 C -0.545259 2 C -0.129868 3 C 0.399698 4 C -0.129868 5 C -0.545259 6 H 0.120264 7 H 0.143664 8 H 0.113906 9 H 0.113676 10 H 0.114853 11 C -0.539003 12 H 0.135999 13 H 0.135999 14 H 0.131690 15 Br -0.126856 16 H 0.113676 17 H 0.114853 18 H 0.120264 19 H 0.113906 20 H 0.143664 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.167425 2 C 0.098661 3 C 0.399698 4 C 0.098661 5 C -0.167425 11 C -0.135316 15 Br -0.126856 Electronic spatial extent (au): = 1287.4888 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1600 Y= 1.3438 Z= -0.0000 Tot= 2.5439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3858 YY= -59.2399 ZZ= -58.6593 XY= 0.4044 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2908 YY= -0.1449 ZZ= 0.4357 XY= 0.4044 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.8457 YYY= -19.9571 ZZZ= -0.0000 XYY= 11.5901 XXY= -8.3422 XXZ= -0.0000 XZZ= 11.5404 YZZ= -5.0059 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.7575 YYYY= -354.8841 ZZZZ= -884.2232 XXXY= 56.9279 XXXZ= 0.0000 YYYX= 66.0437 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -132.9996 XXZZ= -227.8513 YYZZ= -198.4183 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 23.0970 N-N= 5.488991720011D+02 E-N=-7.798796006222D+03 KE= 2.806675515304D+03 Symmetry A' KE= 2.347602964301D+03 Symmetry A" KE= 4.590725510024D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346319 0.000276148 -0.000040067 2 6 0.000038550 -0.000040935 -0.000093553 3 6 -0.000044854 0.000002841 0.000022871 4 6 0.000098333 -0.000041022 0.000023703 5 6 0.000236013 0.000276310 -0.000256419 6 1 -0.000063201 -0.000027122 0.000159872 7 1 -0.000033679 -0.000025800 0.000011361 8 1 -0.000138568 -0.000187530 0.000058782 9 1 -0.000028585 0.000029396 0.000011892 10 1 -0.000059584 -0.000022347 0.000001541 11 6 0.000037952 0.000030085 -0.000019327 12 1 -0.000023715 -0.000009630 -0.000094441 13 1 0.000062498 -0.000009756 0.000074654 14 1 -0.000031723 -0.000008825 0.000016167 15 35 -0.000008503 -0.000008500 0.000004329 16 1 -0.000026397 0.000029392 0.000016184 17 1 -0.000036259 -0.000022382 0.000047291 18 1 -0.000166526 -0.000026971 -0.000042787 19 1 -0.000129078 -0.000187544 0.000077396 20 1 -0.000028993 -0.000025807 0.000020553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346319 RMS 0.000103052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238262 RMS 0.000047141 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00304 0.00304 0.00392 0.00392 0.00476 Eigenvalues --- 0.03065 0.03065 0.03973 0.04721 0.04721 Eigenvalues --- 0.05385 0.05385 0.05476 0.05656 0.05656 Eigenvalues --- 0.05792 0.06773 0.07242 0.09172 0.09172 Eigenvalues --- 0.12475 0.12792 0.12792 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18171 0.18892 0.22004 Eigenvalues --- 0.22004 0.28972 0.28972 0.29587 0.29587 Eigenvalues --- 0.30182 0.33909 0.33909 0.34089 0.34507 Eigenvalues --- 0.34507 0.34588 0.34588 0.34597 0.34597 Eigenvalues --- 0.34736 0.34736 0.34982 0.34982 RFO step: Lambda=-9.41887646D-07 EMin= 3.03707306D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064178 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.20D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88794 -0.00001 0.00000 -0.00005 -0.00005 2.88789 R2 2.06334 0.00017 0.00000 0.00050 0.00050 2.06384 R3 2.06348 -0.00024 0.00000 -0.00069 -0.00069 2.06279 R4 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R5 2.90062 0.00001 0.00000 0.00003 0.00003 2.90065 R6 2.07483 0.00004 0.00000 0.00012 0.00012 2.07495 R7 2.06483 0.00005 0.00000 0.00015 0.00015 2.06498 R8 2.90062 0.00001 0.00000 0.00003 0.00003 2.90065 R9 2.87602 0.00004 0.00000 0.00012 0.00012 2.87614 R10 3.87687 0.00000 0.00000 0.00002 0.00002 3.87689 R11 2.88794 -0.00001 0.00000 -0.00005 -0.00005 2.88789 R12 2.07483 0.00004 0.00000 0.00012 0.00012 2.07495 R13 2.06483 0.00005 0.00000 0.00015 0.00015 2.06498 R14 2.06334 0.00017 0.00000 0.00050 0.00050 2.06384 R15 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R16 2.06348 -0.00024 0.00000 -0.00069 -0.00069 2.06279 R17 2.05705 -0.00006 0.00000 -0.00018 -0.00018 2.05686 R18 2.05705 -0.00006 0.00000 -0.00018 -0.00018 2.05686 R19 2.07180 0.00001 0.00000 0.00003 0.00003 2.07183 A1 1.91502 -0.00003 0.00000 -0.00033 -0.00033 1.91469 A2 1.95752 0.00004 0.00000 0.00037 0.00037 1.95789 A3 1.94446 -0.00003 0.00000 -0.00019 -0.00019 1.94427 A4 1.87242 -0.00000 0.00000 0.00001 0.00001 1.87243 A5 1.88344 0.00000 0.00000 -0.00024 -0.00024 1.88320 A6 1.88809 0.00002 0.00000 0.00037 0.00037 1.88846 A7 2.05479 0.00001 0.00000 0.00007 0.00007 2.05485 A8 1.89979 -0.00001 0.00000 -0.00002 -0.00002 1.89977 A9 1.91175 0.00002 0.00000 0.00020 0.00020 1.91195 A10 1.84633 0.00001 0.00000 0.00003 0.00003 1.84637 A11 1.88760 -0.00002 0.00000 -0.00012 -0.00012 1.88749 A12 1.85275 -0.00001 0.00000 -0.00021 -0.00021 1.85255 A13 1.91097 0.00001 0.00000 0.00005 0.00005 1.91101 A14 1.97483 0.00000 0.00000 0.00006 0.00006 1.97489 A15 1.86805 -0.00001 0.00000 -0.00011 -0.00011 1.86793 A16 1.97483 0.00000 0.00000 0.00006 0.00006 1.97489 A17 1.86805 -0.00001 0.00000 -0.00011 -0.00011 1.86793 A18 1.86015 0.00001 0.00000 0.00003 0.00003 1.86019 A19 2.05479 0.00001 0.00000 0.00007 0.00007 2.05485 A20 1.84633 0.00001 0.00000 0.00003 0.00003 1.84637 A21 1.88760 -0.00002 0.00000 -0.00012 -0.00012 1.88749 A22 1.89979 -0.00001 0.00000 -0.00002 -0.00002 1.89977 A23 1.91175 0.00002 0.00000 0.00020 0.00020 1.91195 A24 1.85275 -0.00001 0.00000 -0.00021 -0.00021 1.85255 A25 1.91502 -0.00003 0.00000 -0.00033 -0.00033 1.91469 A26 1.94446 -0.00003 0.00000 -0.00019 -0.00019 1.94427 A27 1.95752 0.00004 0.00000 0.00037 0.00037 1.95789 A28 1.88344 0.00000 0.00000 -0.00024 -0.00024 1.88320 A29 1.87242 -0.00000 0.00000 0.00001 0.00001 1.87243 A30 1.88809 0.00002 0.00000 0.00037 0.00037 1.88846 A31 1.95004 0.00004 0.00000 0.00021 0.00021 1.95024 A32 1.95004 0.00004 0.00000 0.00021 0.00021 1.95024 A33 1.89998 -0.00006 0.00000 -0.00023 -0.00023 1.89975 A34 1.88523 -0.00007 0.00000 -0.00068 -0.00068 1.88455 A35 1.88832 0.00002 0.00000 0.00025 0.00025 1.88857 A36 1.88832 0.00002 0.00000 0.00025 0.00025 1.88857 D1 3.10882 -0.00002 0.00000 -0.00115 -0.00115 3.10767 D2 -1.07505 -0.00001 0.00000 -0.00107 -0.00107 -1.07612 D3 0.94367 -0.00002 0.00000 -0.00122 -0.00122 0.94245 D4 -1.09522 -0.00002 0.00000 -0.00113 -0.00113 -1.09635 D5 1.00410 -0.00001 0.00000 -0.00105 -0.00105 1.00305 D6 3.02281 -0.00001 0.00000 -0.00119 -0.00119 3.02162 D7 1.02419 0.00002 0.00000 -0.00052 -0.00052 1.02367 D8 3.12351 0.00002 0.00000 -0.00045 -0.00045 3.12306 D9 -1.14096 0.00002 0.00000 -0.00059 -0.00059 -1.14155 D10 -3.14044 0.00000 0.00000 0.00041 0.00041 -3.14003 D11 0.92234 -0.00000 0.00000 0.00024 0.00024 0.92258 D12 -1.12142 -0.00001 0.00000 0.00024 0.00024 -1.12119 D13 1.01576 0.00000 0.00000 0.00036 0.00036 1.01612 D14 -1.20464 -0.00001 0.00000 0.00019 0.00019 -1.20445 D15 3.03478 -0.00001 0.00000 0.00019 0.00019 3.03497 D16 -0.96326 0.00002 0.00000 0.00063 0.00063 -0.96263 D17 3.09952 0.00001 0.00000 0.00046 0.00046 3.09999 D18 1.05576 0.00001 0.00000 0.00046 0.00046 1.05622 D19 3.14044 -0.00000 0.00000 -0.00041 -0.00041 3.14003 D20 -1.01576 -0.00000 0.00000 -0.00036 -0.00036 -1.01612 D21 0.96326 -0.00002 0.00000 -0.00063 -0.00063 0.96263 D22 -0.92234 0.00000 0.00000 -0.00024 -0.00024 -0.92258 D23 1.20464 0.00001 0.00000 -0.00019 -0.00019 1.20445 D24 -3.09952 -0.00001 0.00000 -0.00046 -0.00046 -3.09999 D25 1.12142 0.00001 0.00000 -0.00024 -0.00024 1.12119 D26 -3.03478 0.00001 0.00000 -0.00019 -0.00019 -3.03497 D27 -1.05576 -0.00001 0.00000 -0.00046 -0.00046 -1.05622 D28 -3.10560 0.00002 0.00000 0.00037 0.00037 -3.10522 D29 -0.99119 -0.00001 0.00000 -0.00021 -0.00021 -0.99140 D30 1.09320 0.00000 0.00000 0.00008 0.00008 1.09328 D31 0.99119 0.00001 0.00000 0.00021 0.00021 0.99140 D32 3.10560 -0.00002 0.00000 -0.00037 -0.00037 3.10522 D33 -1.09320 -0.00000 0.00000 -0.00008 -0.00008 -1.09328 D34 -1.05720 0.00002 0.00000 0.00029 0.00029 -1.05691 D35 1.05720 -0.00002 0.00000 -0.00029 -0.00029 1.05691 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -3.10882 0.00002 0.00000 0.00115 0.00115 -3.10767 D38 -1.02419 -0.00002 0.00000 0.00052 0.00052 -1.02367 D39 1.09522 0.00002 0.00000 0.00113 0.00113 1.09635 D40 1.07505 0.00001 0.00000 0.00107 0.00107 1.07612 D41 -3.12351 -0.00002 0.00000 0.00045 0.00045 -3.12306 D42 -1.00410 0.00001 0.00000 0.00105 0.00105 -1.00305 D43 -0.94367 0.00002 0.00000 0.00122 0.00122 -0.94245 D44 1.14096 -0.00002 0.00000 0.00059 0.00059 1.14155 D45 -3.02281 0.00001 0.00000 0.00119 0.00119 -3.02162 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002679 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-4.709281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000041 -0.000212 -0.000064 2 6 0 0.000107 0.000271 1.528142 3 6 0 1.358750 0.000358 2.242415 4 6 0 1.138787 -0.001395 3.761529 5 6 0 2.375547 -0.003688 4.659212 6 1 0 2.069888 -0.039631 5.707086 7 1 0 3.007117 -0.871262 4.464309 8 1 0 2.981116 0.895093 4.528699 9 1 0 0.544686 0.896182 3.978423 10 1 0 0.503367 -0.854269 4.012393 11 6 0 2.281725 1.115667 1.772673 12 1 0 3.250477 1.072351 2.266995 13 1 0 2.450658 1.073521 0.698245 14 1 0 1.819352 2.081232 2.009132 15 35 0 2.286965 -1.766591 1.767851 16 1 0 -0.523846 0.897745 1.882621 17 1 0 -0.576665 -0.852689 1.894036 18 1 0 -1.027577 -0.035098 -0.368227 19 1 0 0.461906 0.898779 -0.412435 20 1 0 0.528223 -0.867634 -0.397749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528207 0.000000 3 C 2.621984 1.534958 0.000000 4 C 3.930182 2.506913 1.534958 0.000000 5 C 5.229904 3.930182 2.621984 1.528207 0.000000 6 H 6.071028 4.663599 3.537127 2.157221 1.092136 7 H 5.452693 4.292174 2.900629 2.177435 1.090665 8 H 5.495278 4.323247 2.942740 2.187788 1.091584 9 H 4.114428 2.665164 2.116347 1.098017 2.150649 10 H 4.133105 2.674885 2.143569 1.092742 2.155672 11 C 3.097397 2.551408 1.521990 2.551408 3.097397 12 H 4.105518 3.501451 2.174489 2.801035 2.765152 13 H 2.765152 2.801035 2.174489 3.501451 4.105518 14 H 3.417480 2.805602 2.143971 2.805602 3.417480 15 Br 3.387572 2.899825 2.051561 2.899825 3.387572 16 H 2.150649 1.098017 2.116347 2.665164 4.114428 17 H 2.155672 1.092742 2.143569 2.674885 4.133105 18 H 1.092136 2.157221 3.537127 4.663599 6.071028 19 H 1.091584 2.187788 2.942740 4.323247 5.495278 20 H 1.090665 2.177435 2.900629 4.292174 5.452693 6 7 8 9 10 6 H 0.000000 7 H 1.764796 0.000000 8 H 1.758591 1.767719 0.000000 9 H 2.488024 3.069773 2.497798 0.000000 10 H 2.447368 2.544264 3.076700 1.751268 0.000000 11 C 4.105995 3.423300 2.851925 2.816169 3.472686 12 H 3.803225 2.943644 2.284574 3.206450 3.782180 13 H 5.145151 4.274935 3.871124 3.797860 4.300220 14 H 4.270327 4.019441 3.017423 2.628160 3.789728 15 Br 4.306633 2.931061 3.897267 3.874600 3.008574 16 H 4.715152 4.718284 4.391639 2.352477 2.942898 17 H 4.712182 4.410232 4.759622 2.942898 2.377794 18 H 6.819365 6.350696 6.396465 4.715152 4.712182 19 H 6.396465 5.778735 5.546281 4.391639 4.759622 20 H 6.350696 5.457521 5.778735 4.718284 4.410232 11 12 13 14 15 11 C 0.000000 12 H 1.088444 0.000000 13 H 1.088444 1.760877 0.000000 14 H 1.096366 1.769874 1.769874 0.000000 15 Br 2.882267 3.039258 3.039258 3.883636 0.000000 16 H 2.816169 3.797860 3.206450 2.628160 3.874600 17 H 3.472686 4.300220 3.782180 3.789728 3.008574 18 H 4.105995 5.145151 3.803225 4.270327 4.306633 19 H 2.851925 3.871124 2.284574 3.017423 3.897267 20 H 3.423300 4.274935 2.943644 4.019441 2.931061 16 17 18 19 20 16 H 0.000000 17 H 1.751268 0.000000 18 H 2.488024 2.447368 0.000000 19 H 2.497798 3.076700 1.758591 0.000000 20 H 3.069773 2.544264 1.764796 1.767719 0.000000 Stoichiometry C6H13Br Framework group CS[SG(C2HBr),X(C4H12)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602614 0.518382 2.614952 2 6 0 -0.602614 1.212461 1.253456 3 6 0 -0.605306 0.326495 -0.000000 4 6 0 -0.602614 1.212461 -1.253456 5 6 0 -0.602614 0.518382 -2.614952 6 1 0 -0.565703 1.266581 -3.409683 7 1 0 0.263580 -0.134539 -2.728761 8 1 0 -1.502696 -0.078596 -2.773141 9 1 0 -1.498882 1.842051 -1.176239 10 1 0 0.251661 1.890790 -1.188897 11 6 0 -1.722684 -0.706907 0.000000 12 1 0 -1.681230 -1.345515 -0.880439 13 1 0 -1.681230 -1.345515 0.880439 14 1 0 -2.687209 -0.185649 -0.000000 15 35 0 1.159555 -0.719530 0.000000 16 1 0 -1.498882 1.842051 1.176239 17 1 0 0.251661 1.890790 1.188897 18 1 0 -0.565703 1.266581 3.409683 19 1 0 -1.502696 -0.078596 2.773141 20 1 0 0.263580 -0.134539 2.728761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7231063 1.5614687 1.0198037 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 182 symmetry adapted cartesian basis functions of A' symmetry. There are 127 symmetry adapted cartesian basis functions of A" symmetry. There are 170 symmetry adapted basis functions of A' symmetry. There are 123 symmetry adapted basis functions of A" symmetry. 293 basis functions, 456 primitive gaussians, 309 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 548.9011120938 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 293 RedAO= T EigKep= 1.24D-05 NBF= 170 123 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 170 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273851/Gau-629311.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000344 Ang= 0.04 deg. Initial guess 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") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2810.70033347 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048245 0.000035152 -0.000005077 2 6 0.000011741 -0.000004003 -0.000019702 3 6 -0.000017159 -0.000003473 0.000008746 4 6 0.000022839 -0.000004020 0.000002066 5 6 0.000032468 0.000035175 -0.000036021 6 1 -0.000005231 -0.000010668 0.000015595 7 1 -0.000010591 -0.000009413 0.000009939 8 1 -0.000017801 -0.000009312 0.000001183 9 1 -0.000007893 0.000007820 -0.000002646 10 1 -0.000005149 0.000006369 0.000001992 11 6 -0.000025819 0.000015504 0.000013175 12 1 0.000012802 -0.000009559 -0.000002713 13 1 0.000009709 -0.000009554 -0.000008778 14 1 -0.000001156 -0.000010679 0.000000581 15 35 0.000001508 -0.000014137 -0.000000779 16 1 -0.000002490 0.000007812 0.000007951 17 1 -0.000004633 0.000006368 0.000003004 18 1 -0.000015700 -0.000010653 -0.000004939 19 1 -0.000011418 -0.000009322 0.000013701 20 1 -0.000014271 -0.000009407 0.000002723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048245 RMS 0.000014804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021337 RMS 0.000007201 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.23D-07 DEPred=-4.71D-07 R= 8.99D-01 Trust test= 8.99D-01 RLast= 4.88D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00304 0.00311 0.00385 0.00392 0.00476 Eigenvalues --- 0.03051 0.03065 0.04001 0.04696 0.04721 Eigenvalues --- 0.05059 0.05383 0.05455 0.05602 0.05659 Eigenvalues --- 0.05791 0.06773 0.07302 0.09142 0.09173 Eigenvalues --- 0.12455 0.12793 0.12818 0.15645 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16350 0.18173 0.18882 0.22004 Eigenvalues --- 0.22014 0.28931 0.28972 0.29535 0.29587 Eigenvalues --- 0.30216 0.33079 0.33909 0.34012 0.34188 Eigenvalues --- 0.34507 0.34539 0.34588 0.34597 0.34614 Eigenvalues --- 0.34736 0.34736 0.34982 0.35791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.90474088D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06331 -0.06331 Iteration 1 RMS(Cart)= 0.00072450 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.40D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88789 -0.00001 -0.00000 -0.00002 -0.00003 2.88787 R2 2.06384 0.00002 0.00003 0.00006 0.00009 2.06393 R3 2.06279 -0.00002 -0.00004 -0.00006 -0.00011 2.06269 R4 2.06106 -0.00000 -0.00000 -0.00000 -0.00000 2.06106 R5 2.90065 -0.00001 0.00000 -0.00004 -0.00004 2.90061 R6 2.07495 0.00001 0.00001 0.00003 0.00004 2.07499 R7 2.06498 -0.00000 0.00001 -0.00000 0.00001 2.06499 R8 2.90065 -0.00001 0.00000 -0.00004 -0.00004 2.90061 R9 2.87614 -0.00001 0.00001 -0.00004 -0.00004 2.87611 R10 3.87689 0.00001 0.00000 0.00011 0.00012 3.87700 R11 2.88789 -0.00001 -0.00000 -0.00002 -0.00003 2.88787 R12 2.07495 0.00001 0.00001 0.00003 0.00004 2.07499 R13 2.06498 -0.00000 0.00001 -0.00000 0.00001 2.06499 R14 2.06384 0.00002 0.00003 0.00006 0.00009 2.06393 R15 2.06106 -0.00000 -0.00000 -0.00000 -0.00000 2.06106 R16 2.06279 -0.00002 -0.00004 -0.00006 -0.00011 2.06269 R17 2.05686 0.00001 -0.00001 0.00003 0.00002 2.05688 R18 2.05686 0.00001 -0.00001 0.00003 0.00002 2.05688 R19 2.07183 -0.00001 0.00000 -0.00002 -0.00002 2.07181 A1 1.91469 -0.00000 -0.00002 -0.00005 -0.00007 1.91462 A2 1.95789 -0.00001 0.00002 -0.00001 0.00001 1.95790 A3 1.94427 -0.00000 -0.00001 -0.00001 -0.00002 1.94425 A4 1.87243 0.00001 0.00000 0.00004 0.00005 1.87247 A5 1.88320 -0.00001 -0.00001 -0.00012 -0.00014 1.88306 A6 1.88846 0.00001 0.00002 0.00015 0.00017 1.88863 A7 2.05485 -0.00001 0.00000 -0.00005 -0.00004 2.05481 A8 1.89977 0.00000 -0.00000 -0.00000 -0.00000 1.89977 A9 1.91195 0.00001 0.00001 0.00008 0.00010 1.91204 A10 1.84637 0.00000 0.00000 -0.00005 -0.00005 1.84632 A11 1.88749 0.00000 -0.00001 0.00005 0.00004 1.88753 A12 1.85255 -0.00000 -0.00001 -0.00004 -0.00006 1.85249 A13 1.91101 0.00002 0.00000 0.00012 0.00012 1.91113 A14 1.97489 -0.00001 0.00000 -0.00012 -0.00011 1.97478 A15 1.86793 -0.00000 -0.00001 0.00005 0.00004 1.86798 A16 1.97489 -0.00001 0.00000 -0.00012 -0.00011 1.97478 A17 1.86793 -0.00000 -0.00001 0.00005 0.00004 1.86798 A18 1.86019 0.00001 0.00000 0.00004 0.00004 1.86023 A19 2.05485 -0.00001 0.00000 -0.00005 -0.00004 2.05481 A20 1.84637 0.00000 0.00000 -0.00005 -0.00005 1.84632 A21 1.88749 0.00000 -0.00001 0.00005 0.00004 1.88753 A22 1.89977 0.00000 -0.00000 -0.00000 -0.00000 1.89977 A23 1.91195 0.00001 0.00001 0.00008 0.00010 1.91204 A24 1.85255 -0.00000 -0.00001 -0.00004 -0.00006 1.85249 A25 1.91469 -0.00000 -0.00002 -0.00005 -0.00007 1.91462 A26 1.94427 -0.00000 -0.00001 -0.00001 -0.00002 1.94425 A27 1.95789 -0.00001 0.00002 -0.00001 0.00001 1.95790 A28 1.88320 -0.00001 -0.00001 -0.00012 -0.00014 1.88306 A29 1.87243 0.00001 0.00000 0.00004 0.00005 1.87247 A30 1.88846 0.00001 0.00002 0.00015 0.00017 1.88863 A31 1.95024 -0.00000 0.00001 -0.00001 0.00000 1.95025 A32 1.95024 -0.00000 0.00001 -0.00001 0.00000 1.95025 A33 1.89975 -0.00001 -0.00001 -0.00005 -0.00006 1.89969 A34 1.88455 -0.00000 -0.00004 -0.00008 -0.00012 1.88442 A35 1.88857 0.00001 0.00002 0.00008 0.00009 1.88867 A36 1.88857 0.00001 0.00002 0.00008 0.00009 1.88867 D1 3.10767 -0.00000 -0.00007 -0.00024 -0.00031 3.10735 D2 -1.07612 -0.00001 -0.00007 -0.00034 -0.00040 -1.07653 D3 0.94245 -0.00000 -0.00008 -0.00034 -0.00042 0.94203 D4 -1.09635 -0.00000 -0.00007 -0.00022 -0.00030 -1.09664 D5 1.00305 -0.00000 -0.00007 -0.00032 -0.00039 1.00266 D6 3.02162 -0.00000 -0.00008 -0.00033 -0.00040 3.02122 D7 1.02367 0.00001 -0.00003 -0.00005 -0.00008 1.02359 D8 3.12306 0.00000 -0.00003 -0.00014 -0.00017 3.12289 D9 -1.14155 0.00000 -0.00004 -0.00015 -0.00019 -1.14174 D10 -3.14003 -0.00001 0.00003 -0.00094 -0.00092 -3.14095 D11 0.92258 0.00000 0.00002 -0.00079 -0.00077 0.92181 D12 -1.12119 -0.00000 0.00001 -0.00080 -0.00078 -1.12197 D13 1.01612 -0.00001 0.00002 -0.00087 -0.00085 1.01527 D14 -1.20445 0.00000 0.00001 -0.00072 -0.00070 -1.20515 D15 3.03497 -0.00000 0.00001 -0.00073 -0.00072 3.03425 D16 -0.96263 -0.00001 0.00004 -0.00082 -0.00078 -0.96341 D17 3.09999 0.00000 0.00003 -0.00067 -0.00064 3.09935 D18 1.05622 0.00000 0.00003 -0.00068 -0.00065 1.05557 D19 3.14003 0.00001 -0.00003 0.00094 0.00092 3.14095 D20 -1.01612 0.00001 -0.00002 0.00087 0.00085 -1.01527 D21 0.96263 0.00001 -0.00004 0.00082 0.00078 0.96341 D22 -0.92258 -0.00000 -0.00002 0.00079 0.00077 -0.92181 D23 1.20445 -0.00000 -0.00001 0.00072 0.00070 1.20515 D24 -3.09999 -0.00000 -0.00003 0.00067 0.00064 -3.09935 D25 1.12119 0.00000 -0.00001 0.00080 0.00078 1.12197 D26 -3.03497 0.00000 -0.00001 0.00073 0.00072 -3.03425 D27 -1.05622 -0.00000 -0.00003 0.00068 0.00065 -1.05557 D28 -3.10522 0.00001 0.00002 0.00004 0.00006 -3.10516 D29 -0.99140 0.00000 -0.00001 -0.00008 -0.00009 -0.99149 D30 1.09328 0.00000 0.00001 -0.00002 -0.00001 1.09327 D31 0.99140 -0.00000 0.00001 0.00008 0.00009 0.99149 D32 3.10522 -0.00001 -0.00002 -0.00004 -0.00006 3.10516 D33 -1.09328 -0.00000 -0.00001 0.00002 0.00001 -1.09327 D34 -1.05691 0.00000 0.00002 0.00006 0.00008 -1.05683 D35 1.05691 -0.00000 -0.00002 -0.00006 -0.00008 1.05683 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -3.10767 0.00000 0.00007 0.00024 0.00031 -3.10735 D38 -1.02367 -0.00001 0.00003 0.00005 0.00008 -1.02359 D39 1.09635 0.00000 0.00007 0.00022 0.00030 1.09664 D40 1.07612 0.00001 0.00007 0.00034 0.00040 1.07653 D41 -3.12306 -0.00000 0.00003 0.00014 0.00017 -3.12289 D42 -1.00305 0.00000 0.00007 0.00032 0.00039 -1.00266 D43 -0.94245 0.00000 0.00008 0.00034 0.00042 -0.94203 D44 1.14155 -0.00000 0.00004 0.00015 0.00019 1.14174 D45 -3.02162 0.00000 0.00008 0.00033 0.00040 -3.02122 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002176 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-3.952426D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000150 0.000534 -0.000069 2 6 0 0.000062 0.000022 1.528124 3 6 0 1.358646 -0.000203 2.242467 4 6 0 1.138775 -0.001644 3.761576 5 6 0 2.375616 -0.002942 4.659128 6 1 0 2.070002 -0.039085 5.707058 7 1 0 3.007705 -0.870162 4.464339 8 1 0 2.980461 0.896244 4.528524 9 1 0 0.544203 0.895708 3.978207 10 1 0 0.503761 -0.854735 4.012751 11 6 0 2.281788 1.114906 1.772640 12 1 0 3.250568 1.071430 2.266911 13 1 0 2.450780 1.072600 0.698219 14 1 0 1.819522 2.080525 2.009045 15 35 0 2.286543 -1.767433 1.768066 16 1 0 -0.523956 0.897271 1.883140 17 1 0 -0.576724 -0.853154 1.893506 18 1 0 -1.027487 -0.034552 -0.368302 19 1 0 0.461663 0.899930 -0.411800 20 1 0 0.528545 -0.866534 -0.398242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528193 0.000000 3 C 2.621923 1.534939 0.000000 4 C 3.930197 2.506986 1.534939 0.000000 5 C 5.229815 3.930197 2.621923 1.528193 0.000000 6 H 6.071009 4.663654 3.537079 2.157194 1.092183 7 H 5.452930 4.292377 2.900507 2.177407 1.090665 8 H 5.494788 4.323007 2.942780 2.187742 1.091527 9 H 4.113880 2.664816 2.116309 1.098037 2.150651 10 H 4.133743 2.675387 2.143585 1.092747 2.155735 11 C 3.096804 2.551280 1.521971 2.551280 3.096804 12 H 4.105026 3.501359 2.174480 2.800926 2.764511 13 H 2.764511 2.800926 2.174480 3.501359 4.105026 14 H 3.416579 2.805389 2.143903 2.805389 3.416579 15 Br 3.388156 2.899908 2.051622 2.899908 3.388156 16 H 2.150651 1.098037 2.116309 2.664816 4.113880 17 H 2.155735 1.092747 2.143585 2.675387 4.133743 18 H 1.092183 2.157194 3.537079 4.663654 6.071009 19 H 1.091527 2.187742 2.942780 4.323007 5.494788 20 H 1.090665 2.177407 2.900507 4.292377 5.452930 6 7 8 9 10 6 H 0.000000 7 H 1.764746 0.000000 8 H 1.758613 1.767782 0.000000 9 H 2.488137 3.069767 2.497639 0.000000 10 H 2.447258 2.544387 3.076685 1.751251 0.000000 11 C 4.105629 3.422381 2.851464 2.816341 3.472602 12 H 3.802840 2.942355 2.284413 3.206841 3.781934 13 H 5.144832 4.274126 3.870775 3.797979 4.300189 14 H 4.269753 4.018309 3.016301 2.628275 3.789699 15 Br 4.306941 2.931734 3.898311 3.874635 3.008312 16 H 4.714629 4.717949 4.390785 2.351653 2.942953 17 H 4.712859 4.411078 4.759966 2.942953 2.378792 18 H 6.819417 6.351019 6.396009 4.714629 4.712859 19 H 6.396009 5.778606 5.545372 4.390785 4.759966 20 H 6.351019 5.458108 5.778606 4.717949 4.411078 11 12 13 14 15 11 C 0.000000 12 H 1.088452 0.000000 13 H 1.088452 1.760811 0.000000 14 H 1.096357 1.769933 1.769933 0.000000 15 Br 2.882346 3.039299 3.039299 3.883679 0.000000 16 H 2.816341 3.797979 3.206841 2.628275 3.874635 17 H 3.472602 4.300189 3.781934 3.789699 3.008312 18 H 4.105629 5.144832 3.802840 4.269753 4.306941 19 H 2.851464 3.870775 2.284413 3.016301 3.898311 20 H 3.422381 4.274126 2.942355 4.018309 2.931734 16 17 18 19 20 16 H 0.000000 17 H 1.751251 0.000000 18 H 2.488137 2.447258 0.000000 19 H 2.497639 3.076685 1.758613 0.000000 20 H 3.069767 2.544387 1.764746 1.767782 0.000000 Stoichiometry C6H13Br Framework group CS[SG(C2HBr),X(C4H12)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604463 0.517233 2.614907 2 6 0 -0.604463 1.211442 1.253493 3 6 0 -0.605573 0.325557 -0.000000 4 6 0 -0.604463 1.211442 -1.253493 5 6 0 -0.604463 0.517233 -2.614907 6 1 0 -0.568425 1.265469 -3.409709 7 1 0 0.262312 -0.134857 -2.729054 8 1 0 -1.504093 -0.080431 -2.772686 9 1 0 -1.501408 1.840046 -1.175826 10 1 0 0.249055 1.890775 -1.189396 11 6 0 -1.721268 -0.709634 0.000000 12 1 0 -1.678739 -1.348231 -0.880406 13 1 0 -1.678739 -1.348231 0.880406 14 1 0 -2.686593 -0.189879 -0.000000 15 35 0 1.161067 -0.717580 0.000000 16 1 0 -1.501408 1.840046 1.175826 17 1 0 0.249055 1.890775 1.189396 18 1 0 -0.568425 1.265469 3.409709 19 1 0 -1.504093 -0.080431 2.772686 20 1 0 0.262312 -0.134857 2.729054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7227555 1.5615478 1.0196660 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 182 symmetry adapted cartesian basis functions of A' symmetry. There are 127 symmetry adapted cartesian basis functions of A" symmetry. There are 170 symmetry adapted basis functions of A' symmetry. There are 123 symmetry adapted basis functions of A" symmetry. 293 basis functions, 456 primitive gaussians, 309 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 548.8864718438 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 293 RedAO= T EigKep= 1.24D-05 NBF= 170 123 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 170 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273851/Gau-629311.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000848 Ang= -0.10 deg. Initial guess 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") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2810.70033367 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015549 -0.000016194 0.000002793 2 6 -0.000002707 0.000001503 0.000006504 3 6 -0.000001063 0.000011485 0.000000551 4 6 -0.000006853 0.000001509 -0.000001627 5 6 -0.000011403 -0.000016200 0.000010924 6 1 0.000005434 -0.000001945 -0.000009748 7 1 0.000001575 -0.000004601 0.000001472 8 1 0.000004583 0.000010367 -0.000002761 9 1 0.000002463 -0.000000265 -0.000001371 10 1 0.000000212 0.000006781 0.000003046 11 6 0.000004973 -0.000000878 -0.000002536 12 1 0.000003633 -0.000002239 0.000002231 13 1 0.000000327 -0.000002234 -0.000004254 14 1 0.000005405 -0.000002223 -0.000002757 15 35 -0.000006991 0.000004800 0.000003568 16 1 0.000002556 -0.000000265 -0.000001188 17 1 -0.000002337 0.000006785 -0.000001953 18 1 0.000011080 -0.000001954 0.000001326 19 1 0.000004932 0.000010366 -0.000002075 20 1 -0.000000269 -0.000004598 -0.000002145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016200 RMS 0.000006017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011490 RMS 0.000004140 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.97D-07 DEPred=-3.95D-08 R= 4.99D+00 Trust test= 4.99D+00 RLast= 3.54D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00304 0.00322 0.00392 0.00466 0.00476 Eigenvalues --- 0.03065 0.03189 0.04118 0.04660 0.04721 Eigenvalues --- 0.04932 0.05383 0.05458 0.05584 0.05659 Eigenvalues --- 0.05791 0.06774 0.07508 0.09158 0.09173 Eigenvalues --- 0.12632 0.12793 0.12889 0.15249 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16063 0.16432 0.18173 0.18734 0.21704 Eigenvalues --- 0.22004 0.28859 0.28972 0.29542 0.29587 Eigenvalues --- 0.30425 0.33453 0.33909 0.33996 0.34261 Eigenvalues --- 0.34507 0.34577 0.34588 0.34597 0.34612 Eigenvalues --- 0.34736 0.34885 0.34982 0.36469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.98884630D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.64916 0.53492 -0.18408 Iteration 1 RMS(Cart)= 0.00031741 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.34D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88787 0.00000 -0.00000 0.00000 0.00000 2.88787 R2 2.06393 -0.00001 0.00006 -0.00008 -0.00002 2.06390 R3 2.06269 0.00001 -0.00009 0.00012 0.00003 2.06271 R4 2.06106 0.00000 -0.00000 0.00001 0.00001 2.06106 R5 2.90061 -0.00000 0.00002 -0.00002 -0.00000 2.90061 R6 2.07499 -0.00000 0.00001 -0.00001 -0.00001 2.07498 R7 2.06499 -0.00000 0.00003 -0.00003 -0.00001 2.06498 R8 2.90061 -0.00000 0.00002 -0.00002 -0.00000 2.90061 R9 2.87611 0.00001 0.00004 -0.00003 0.00001 2.87612 R10 3.87700 -0.00001 -0.00004 0.00001 -0.00003 3.87698 R11 2.88787 0.00000 -0.00000 0.00000 0.00000 2.88787 R12 2.07499 -0.00000 0.00001 -0.00001 -0.00001 2.07498 R13 2.06499 -0.00000 0.00003 -0.00003 -0.00001 2.06498 R14 2.06393 -0.00001 0.00006 -0.00008 -0.00002 2.06390 R15 2.06106 0.00000 -0.00000 0.00001 0.00001 2.06106 R16 2.06269 0.00001 -0.00009 0.00012 0.00003 2.06271 R17 2.05688 0.00000 -0.00004 0.00005 0.00001 2.05688 R18 2.05688 0.00000 -0.00004 0.00005 0.00001 2.05688 R19 2.07181 -0.00000 0.00001 -0.00002 -0.00000 2.07181 A1 1.91462 0.00000 -0.00004 0.00005 0.00002 1.91464 A2 1.95790 -0.00001 0.00006 -0.00008 -0.00002 1.95788 A3 1.94425 0.00000 -0.00003 0.00003 0.00001 1.94426 A4 1.87247 0.00000 -0.00001 0.00002 0.00000 1.87248 A5 1.88306 -0.00000 0.00000 -0.00001 -0.00001 1.88305 A6 1.88863 0.00000 0.00001 -0.00001 -0.00000 1.88862 A7 2.05481 -0.00001 0.00003 -0.00004 -0.00002 2.05480 A8 1.89977 0.00001 -0.00000 0.00003 0.00003 1.89980 A9 1.91204 -0.00000 0.00000 -0.00003 -0.00003 1.91201 A10 1.84632 0.00000 0.00002 0.00000 0.00002 1.84634 A11 1.88753 0.00000 -0.00004 0.00003 -0.00000 1.88752 A12 1.85249 -0.00000 -0.00002 0.00002 0.00000 1.85250 A13 1.91113 -0.00000 -0.00003 0.00005 0.00001 1.91114 A14 1.97478 0.00000 0.00005 -0.00002 0.00003 1.97481 A15 1.86798 -0.00000 -0.00004 0.00000 -0.00004 1.86794 A16 1.97478 0.00000 0.00005 -0.00002 0.00003 1.97481 A17 1.86798 -0.00000 -0.00004 0.00000 -0.00004 1.86794 A18 1.86023 -0.00000 -0.00001 -0.00001 -0.00002 1.86021 A19 2.05481 -0.00001 0.00003 -0.00004 -0.00002 2.05480 A20 1.84632 0.00000 0.00002 0.00000 0.00002 1.84634 A21 1.88753 0.00000 -0.00004 0.00003 -0.00000 1.88752 A22 1.89977 0.00001 -0.00000 0.00003 0.00003 1.89980 A23 1.91204 -0.00000 0.00000 -0.00003 -0.00003 1.91201 A24 1.85249 -0.00000 -0.00002 0.00002 0.00000 1.85250 A25 1.91462 0.00000 -0.00004 0.00005 0.00002 1.91464 A26 1.94425 0.00000 -0.00003 0.00003 0.00001 1.94426 A27 1.95790 -0.00001 0.00006 -0.00008 -0.00002 1.95788 A28 1.88306 -0.00000 0.00000 -0.00001 -0.00001 1.88305 A29 1.87247 0.00000 -0.00001 0.00002 0.00000 1.87248 A30 1.88863 0.00000 0.00001 -0.00001 -0.00000 1.88862 A31 1.95025 -0.00000 0.00004 -0.00004 -0.00000 1.95024 A32 1.95025 -0.00000 0.00004 -0.00004 -0.00000 1.95024 A33 1.89969 0.00000 -0.00002 0.00003 0.00001 1.89970 A34 1.88442 0.00000 -0.00008 0.00010 0.00002 1.88444 A35 1.88867 -0.00000 0.00001 -0.00002 -0.00001 1.88866 A36 1.88867 -0.00000 0.00001 -0.00002 -0.00001 1.88866 D1 3.10735 -0.00000 -0.00010 -0.00002 -0.00012 3.10723 D2 -1.07653 -0.00000 -0.00006 -0.00002 -0.00008 -1.07661 D3 0.94203 -0.00000 -0.00008 -0.00000 -0.00008 0.94195 D4 -1.09664 -0.00000 -0.00010 -0.00002 -0.00012 -1.09676 D5 1.00266 -0.00000 -0.00006 -0.00002 -0.00008 1.00258 D6 3.02122 -0.00000 -0.00008 0.00000 -0.00007 3.02114 D7 1.02359 -0.00000 -0.00007 -0.00006 -0.00013 1.02346 D8 3.12289 -0.00000 -0.00002 -0.00007 -0.00009 3.12280 D9 -1.14174 -0.00000 -0.00004 -0.00004 -0.00009 -1.14182 D10 -3.14095 0.00001 0.00040 0.00001 0.00041 -3.14054 D11 0.92181 0.00000 0.00031 0.00002 0.00033 0.92214 D12 -1.12197 0.00000 0.00032 0.00004 0.00036 -1.12161 D13 1.01527 0.00001 0.00036 -0.00000 0.00036 1.01564 D14 -1.20515 -0.00000 0.00028 0.00000 0.00029 -1.20487 D15 3.03425 -0.00000 0.00029 0.00002 0.00031 3.03456 D16 -0.96341 0.00001 0.00039 -0.00004 0.00035 -0.96306 D17 3.09935 -0.00000 0.00031 -0.00003 0.00027 3.09963 D18 1.05557 -0.00000 0.00031 -0.00001 0.00030 1.05587 D19 3.14095 -0.00001 -0.00040 -0.00001 -0.00041 3.14054 D20 -1.01527 -0.00001 -0.00036 0.00000 -0.00036 -1.01564 D21 0.96341 -0.00001 -0.00039 0.00004 -0.00035 0.96306 D22 -0.92181 -0.00000 -0.00031 -0.00002 -0.00033 -0.92214 D23 1.20515 0.00000 -0.00028 -0.00000 -0.00029 1.20487 D24 -3.09935 0.00000 -0.00031 0.00003 -0.00027 -3.09963 D25 1.12197 -0.00000 -0.00032 -0.00004 -0.00036 1.12161 D26 -3.03425 0.00000 -0.00029 -0.00002 -0.00031 -3.03456 D27 -1.05557 0.00000 -0.00031 0.00001 -0.00030 -1.05587 D28 -3.10516 0.00000 0.00005 -0.00002 0.00003 -3.10513 D29 -0.99149 0.00000 -0.00001 0.00005 0.00004 -0.99145 D30 1.09327 0.00000 0.00002 0.00001 0.00004 1.09330 D31 0.99149 -0.00000 0.00001 -0.00005 -0.00004 0.99145 D32 3.10516 -0.00000 -0.00005 0.00002 -0.00003 3.10513 D33 -1.09327 -0.00000 -0.00002 -0.00001 -0.00004 -1.09330 D34 -1.05683 -0.00000 0.00003 -0.00004 -0.00001 -1.05684 D35 1.05683 0.00000 -0.00003 0.00004 0.00001 1.05684 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -3.10735 0.00000 0.00010 0.00002 0.00012 -3.10723 D38 -1.02359 0.00000 0.00007 0.00006 0.00013 -1.02346 D39 1.09664 0.00000 0.00010 0.00002 0.00012 1.09676 D40 1.07653 0.00000 0.00006 0.00002 0.00008 1.07661 D41 -3.12289 0.00000 0.00002 0.00007 0.00009 -3.12280 D42 -1.00266 0.00000 0.00006 0.00002 0.00008 -1.00258 D43 -0.94203 0.00000 0.00008 0.00000 0.00008 -0.94195 D44 1.14174 0.00000 0.00004 0.00004 0.00009 1.14182 D45 -3.02122 0.00000 0.00008 -0.00000 0.00007 -3.02114 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-1.368351D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5282 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5349 -DE/DX = 0.0 ! ! R6 R(2,16) 1.098 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5349 -DE/DX = 0.0 ! ! R9 R(3,11) 1.522 -DE/DX = 0.0 ! ! R10 R(3,15) 2.0516 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5282 -DE/DX = 0.0 ! ! R12 R(4,9) 1.098 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0927 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0907 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0915 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,18) 109.6996 -DE/DX = 0.0 ! ! A2 A(2,1,19) 112.1794 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.3974 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.2848 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.8915 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.2103 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.7321 -DE/DX = 0.0 ! ! A8 A(1,2,16) 108.8488 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.552 -DE/DX = 0.0 ! ! A10 A(3,2,16) 105.7864 -DE/DX = 0.0 ! ! A11 A(3,2,17) 108.1473 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.14 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.4998 -DE/DX = 0.0 ! ! A14 A(2,3,11) 113.1466 -DE/DX = 0.0 ! ! A15 A(2,3,15) 107.0271 -DE/DX = 0.0 ! ! A16 A(4,3,11) 113.1466 -DE/DX = 0.0 ! ! A17 A(4,3,15) 107.0271 -DE/DX = 0.0 ! ! A18 A(11,3,15) 106.5832 -DE/DX = 0.0 ! ! A19 A(3,4,5) 117.7321 -DE/DX = 0.0 ! ! A20 A(3,4,9) 105.7864 -DE/DX = 0.0 ! ! A21 A(3,4,10) 108.1473 -DE/DX = 0.0 ! ! A22 A(5,4,9) 108.8488 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.552 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.14 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.6996 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.3974 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.1794 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.8915 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.2848 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.2103 -DE/DX = 0.0 ! ! A31 A(3,11,12) 111.741 -DE/DX = 0.0 ! ! A32 A(3,11,13) 111.741 -DE/DX = 0.0 ! ! A33 A(3,11,14) 108.8444 -DE/DX = 0.0 ! ! A34 A(12,11,13) 107.9694 -DE/DX = 0.0 ! ! A35 A(12,11,14) 108.2126 -DE/DX = 0.0 ! ! A36 A(13,11,14) 108.2126 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 178.0383 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -61.6805 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 53.9743 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -62.833 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 57.4482 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 173.1031 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 58.6473 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) 178.9285 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -65.4167 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.9632 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 52.8158 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) -64.2841 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 58.1708 -DE/DX = 0.0 ! ! D14 D(16,2,3,11) -69.0503 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) 173.8499 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -55.1992 -DE/DX = 0.0 ! ! D17 D(17,2,3,11) 177.5797 -DE/DX = 0.0 ! ! D18 D(17,2,3,15) 60.4799 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.9632 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -58.1708 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 55.1992 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) -52.8158 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 69.0503 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -177.5797 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) 64.2841 -DE/DX = 0.0 ! ! D26 D(15,3,4,9) -173.8499 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -60.4799 -DE/DX = 0.0 ! ! D28 D(2,3,11,12) -177.9124 -DE/DX = 0.0 ! ! D29 D(2,3,11,13) -56.8084 -DE/DX = 0.0 ! ! D30 D(2,3,11,14) 62.6396 -DE/DX = 0.0 ! ! D31 D(4,3,11,12) 56.8084 -DE/DX = 0.0 ! ! D32 D(4,3,11,13) 177.9124 -DE/DX = 0.0 ! ! D33 D(4,3,11,14) -62.6396 -DE/DX = 0.0 ! ! D34 D(15,3,11,12) -60.552 -DE/DX = 0.0 ! ! D35 D(15,3,11,13) 60.552 -DE/DX = 0.0 ! ! D36 D(15,3,11,14) 180.0 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -178.0383 -DE/DX = 0.0 ! ! D38 D(3,4,5,7) -58.6473 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 62.833 -DE/DX = 0.0 ! ! D40 D(9,4,5,6) 61.6805 -DE/DX = 0.0 ! ! D41 D(9,4,5,7) -178.9285 -DE/DX = 0.0 ! ! D42 D(9,4,5,8) -57.4482 -DE/DX = 0.0 ! ! D43 D(10,4,5,6) -53.9743 -DE/DX = 0.0 ! ! D44 D(10,4,5,7) 65.4167 -DE/DX = 0.0 ! ! D45 D(10,4,5,8) -173.1031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000150 0.000534 -0.000069 2 6 0 0.000062 0.000022 1.528124 3 6 0 1.358646 -0.000203 2.242467 4 6 0 1.138775 -0.001644 3.761576 5 6 0 2.375616 -0.002942 4.659128 6 1 0 2.070002 -0.039085 5.707058 7 1 0 3.007705 -0.870162 4.464339 8 1 0 2.980461 0.896244 4.528524 9 1 0 0.544203 0.895708 3.978207 10 1 0 0.503761 -0.854735 4.012751 11 6 0 2.281788 1.114906 1.772640 12 1 0 3.250568 1.071430 2.266911 13 1 0 2.450780 1.072600 0.698219 14 1 0 1.819522 2.080525 2.009045 15 35 0 2.286543 -1.767433 1.768066 16 1 0 -0.523956 0.897271 1.883140 17 1 0 -0.576724 -0.853154 1.893506 18 1 0 -1.027487 -0.034552 -0.368302 19 1 0 0.461663 0.899930 -0.411800 20 1 0 0.528545 -0.866534 -0.398242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528193 0.000000 3 C 2.621923 1.534939 0.000000 4 C 3.930197 2.506986 1.534939 0.000000 5 C 5.229815 3.930197 2.621923 1.528193 0.000000 6 H 6.071009 4.663654 3.537079 2.157194 1.092183 7 H 5.452930 4.292377 2.900507 2.177407 1.090665 8 H 5.494788 4.323007 2.942780 2.187742 1.091527 9 H 4.113880 2.664816 2.116309 1.098037 2.150651 10 H 4.133743 2.675387 2.143585 1.092747 2.155735 11 C 3.096804 2.551280 1.521971 2.551280 3.096804 12 H 4.105026 3.501359 2.174480 2.800926 2.764511 13 H 2.764511 2.800926 2.174480 3.501359 4.105026 14 H 3.416579 2.805389 2.143903 2.805389 3.416579 15 Br 3.388156 2.899908 2.051622 2.899908 3.388156 16 H 2.150651 1.098037 2.116309 2.664816 4.113880 17 H 2.155735 1.092747 2.143585 2.675387 4.133743 18 H 1.092183 2.157194 3.537079 4.663654 6.071009 19 H 1.091527 2.187742 2.942780 4.323007 5.494788 20 H 1.090665 2.177407 2.900507 4.292377 5.452930 6 7 8 9 10 6 H 0.000000 7 H 1.764746 0.000000 8 H 1.758613 1.767782 0.000000 9 H 2.488137 3.069767 2.497639 0.000000 10 H 2.447258 2.544387 3.076685 1.751251 0.000000 11 C 4.105629 3.422381 2.851464 2.816341 3.472602 12 H 3.802840 2.942355 2.284413 3.206841 3.781934 13 H 5.144832 4.274126 3.870775 3.797979 4.300189 14 H 4.269753 4.018309 3.016301 2.628275 3.789699 15 Br 4.306941 2.931734 3.898311 3.874635 3.008312 16 H 4.714629 4.717949 4.390785 2.351653 2.942953 17 H 4.712859 4.411078 4.759966 2.942953 2.378792 18 H 6.819417 6.351019 6.396009 4.714629 4.712859 19 H 6.396009 5.778606 5.545372 4.390785 4.759966 20 H 6.351019 5.458108 5.778606 4.717949 4.411078 11 12 13 14 15 11 C 0.000000 12 H 1.088452 0.000000 13 H 1.088452 1.760811 0.000000 14 H 1.096357 1.769933 1.769933 0.000000 15 Br 2.882346 3.039299 3.039299 3.883679 0.000000 16 H 2.816341 3.797979 3.206841 2.628275 3.874635 17 H 3.472602 4.300189 3.781934 3.789699 3.008312 18 H 4.105629 5.144832 3.802840 4.269753 4.306941 19 H 2.851464 3.870775 2.284413 3.016301 3.898311 20 H 3.422381 4.274126 2.942355 4.018309 2.931734 16 17 18 19 20 16 H 0.000000 17 H 1.751251 0.000000 18 H 2.488137 2.447258 0.000000 19 H 2.497639 3.076685 1.758613 0.000000 20 H 3.069767 2.544387 1.764746 1.767782 0.000000 Stoichiometry C6H13Br Framework group CS[SG(C2HBr),X(C4H12)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604463 0.517233 2.614907 2 6 0 -0.604463 1.211442 1.253493 3 6 0 -0.605573 0.325557 0.000000 4 6 0 -0.604463 1.211442 -1.253493 5 6 0 -0.604463 0.517233 -2.614907 6 1 0 -0.568425 1.265469 -3.409709 7 1 0 0.262312 -0.134857 -2.729054 8 1 0 -1.504093 -0.080431 -2.772686 9 1 0 -1.501408 1.840046 -1.175826 10 1 0 0.249055 1.890775 -1.189396 11 6 0 -1.721268 -0.709634 0.000000 12 1 0 -1.678739 -1.348231 -0.880406 13 1 0 -1.678739 -1.348231 0.880406 14 1 0 -2.686593 -0.189879 0.000000 15 35 0 1.161067 -0.717580 -0.000000 16 1 0 -1.501408 1.840046 1.175826 17 1 0 0.249055 1.890775 1.189396 18 1 0 -0.568425 1.265469 3.409709 19 1 0 -1.504093 -0.080431 2.772686 20 1 0 0.262312 -0.134857 2.729054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7227555 1.5615478 1.0196660 ********************************************************************** 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") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (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 -- -482.79114 -62.44566 -56.26521 -56.26167 -56.26165 Alpha occ. eigenvalues -- -10.24304 -10.18141 -10.18139 -10.17356 -10.16258 Alpha occ. eigenvalues -- -10.16257 -8.66396 -6.49414 -6.48288 -6.48284 Alpha occ. eigenvalues -- -2.60453 -2.60140 -2.60136 -2.59240 -2.59239 Alpha occ. eigenvalues -- -0.85226 -0.76643 -0.74710 -0.72370 -0.67280 Alpha occ. eigenvalues -- -0.61406 -0.54471 -0.48217 -0.47880 -0.44960 Alpha occ. eigenvalues -- -0.43681 -0.41326 -0.40931 -0.39074 -0.38039 Alpha occ. eigenvalues -- -0.36561 -0.34940 -0.34201 -0.33972 -0.32397 Alpha occ. eigenvalues -- -0.27176 -0.27157 Alpha virt. eigenvalues -- -0.02506 -0.00167 0.01587 0.01798 0.02508 Alpha virt. eigenvalues -- 0.03948 0.04112 0.05163 0.05172 0.05505 Alpha virt. eigenvalues -- 0.07024 0.07923 0.08354 0.08681 0.08941 Alpha virt. eigenvalues -- 0.08952 0.09487 0.09769 0.11561 0.11568 Alpha virt. eigenvalues -- 0.12907 0.13168 0.14438 0.14833 0.16305 Alpha virt. eigenvalues -- 0.17129 0.17223 0.18874 0.19087 0.19595 Alpha virt. eigenvalues -- 0.19874 0.20637 0.21180 0.21743 0.22219 Alpha virt. eigenvalues -- 0.22514 0.22771 0.24705 0.25042 0.25495 Alpha virt. eigenvalues -- 0.25783 0.26519 0.27174 0.28176 0.29345 Alpha virt. eigenvalues -- 0.31341 0.32628 0.35318 0.35366 0.38980 Alpha virt. eigenvalues -- 0.39304 0.39564 0.40265 0.40374 0.42622 Alpha virt. eigenvalues -- 0.43089 0.44109 0.44664 0.48532 0.49996 Alpha virt. eigenvalues -- 0.50128 0.50397 0.51702 0.51844 0.52692 Alpha virt. eigenvalues -- 0.55602 0.56398 0.57187 0.58358 0.59149 Alpha virt. eigenvalues -- 0.60069 0.60453 0.61293 0.63088 0.64086 Alpha virt. eigenvalues -- 0.64218 0.64850 0.65551 0.65856 0.69884 Alpha virt. eigenvalues -- 0.69980 0.71664 0.73523 0.74420 0.74896 Alpha virt. eigenvalues -- 0.75536 0.77128 0.79630 0.82952 0.84533 Alpha virt. eigenvalues -- 0.86939 0.87552 0.87859 0.91979 0.92409 Alpha virt. eigenvalues -- 0.97527 0.98736 1.00128 1.02749 1.04522 Alpha virt. eigenvalues -- 1.06257 1.06365 1.09420 1.11934 1.12178 Alpha virt. eigenvalues -- 1.14922 1.15373 1.19362 1.20732 1.21151 Alpha virt. eigenvalues -- 1.23178 1.28100 1.28850 1.29560 1.30944 Alpha virt. eigenvalues -- 1.32083 1.36387 1.38898 1.39832 1.44314 Alpha virt. eigenvalues -- 1.46561 1.47907 1.49224 1.50710 1.50913 Alpha virt. eigenvalues -- 1.52718 1.69346 1.69385 1.73119 1.75006 Alpha virt. eigenvalues -- 1.79985 1.80552 1.81508 1.85633 1.86455 Alpha virt. eigenvalues -- 1.91533 1.93531 1.93818 1.94642 1.98565 Alpha virt. eigenvalues -- 2.00454 2.03537 2.05336 2.08401 2.11214 Alpha virt. eigenvalues -- 2.11871 2.15166 2.15932 2.18465 2.20644 Alpha virt. eigenvalues -- 2.21346 2.23341 2.25508 2.27740 2.28032 Alpha virt. eigenvalues -- 2.29995 2.33073 2.33480 2.34150 2.34403 Alpha virt. eigenvalues -- 2.36704 2.37857 2.38992 2.41098 2.41692 Alpha virt. eigenvalues -- 2.45712 2.47666 2.49405 2.50902 2.51304 Alpha virt. eigenvalues -- 2.63302 2.66756 2.69148 2.70433 2.73550 Alpha virt. eigenvalues -- 2.74570 2.76177 2.80832 2.85124 2.86298 Alpha virt. eigenvalues -- 2.87745 2.89511 2.91588 3.00685 3.01051 Alpha virt. eigenvalues -- 3.12151 3.15833 3.19590 3.23731 3.24459 Alpha virt. eigenvalues -- 3.25839 3.26050 3.30736 3.30782 3.34791 Alpha virt. eigenvalues -- 3.35763 3.37256 3.40936 3.43489 3.45002 Alpha virt. eigenvalues -- 3.47290 3.49138 3.54464 3.58640 3.58968 Alpha virt. eigenvalues -- 3.59088 3.61758 3.62288 3.63193 3.64363 Alpha virt. eigenvalues -- 3.65648 3.66902 3.72825 3.76497 3.80135 Alpha virt. eigenvalues -- 3.82435 3.90990 4.02676 4.07747 4.19476 Alpha virt. eigenvalues -- 4.21568 4.23987 4.24311 4.25073 4.25161 Alpha virt. eigenvalues -- 4.27898 4.34832 4.41489 4.45032 4.55240 Alpha virt. eigenvalues -- 4.57145 6.28156 6.28342 6.38749 6.39594 Alpha virt. eigenvalues -- 6.43545 6.98018 7.65638 7.67918 7.85255 Alpha virt. eigenvalues -- 23.71753 23.89347 23.93458 24.00028 24.01888 Alpha virt. eigenvalues -- 24.09934 48.16667 289.86401 289.88485 290.08485 Alpha virt. eigenvalues -- 1021.01210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346505 0.085294 0.041660 -0.085516 -0.020209 0.000345 2 C 0.085294 5.441720 -0.029349 0.227354 -0.085516 0.003050 3 C 0.041660 -0.029349 5.208995 -0.029349 0.041660 0.021248 4 C -0.085516 0.227354 -0.029349 5.441720 0.085294 -0.032709 5 C -0.020209 -0.085516 0.041660 0.085294 5.346505 0.387969 6 H 0.000345 0.003050 0.021248 -0.032709 0.387969 0.568775 7 H 0.000104 -0.004601 0.000489 -0.060654 0.444899 -0.026252 8 H -0.000307 0.002927 -0.028028 -0.029658 0.422770 -0.030080 9 H 0.004958 -0.038944 0.031066 0.388994 -0.040622 -0.004714 10 H -0.004781 -0.003808 -0.071688 0.425051 -0.017343 -0.006819 11 C 0.004874 -0.104565 0.201491 -0.104565 0.004874 -0.001023 12 H 0.002119 0.012374 -0.053437 -0.008865 0.004182 0.000086 13 H 0.004182 -0.008865 -0.053437 0.012374 0.002119 0.000003 14 H -0.004200 -0.007328 0.018543 -0.007328 -0.004200 -0.000050 15 Br -0.027348 -0.050785 0.346995 -0.050785 -0.027348 -0.000016 16 H -0.040622 0.388994 0.031066 -0.038944 0.004958 -0.000037 17 H -0.017343 0.425051 -0.071688 -0.003808 -0.004781 -0.000036 18 H 0.387969 -0.032709 0.021248 0.003050 0.000345 -0.000000 19 H 0.422770 -0.029658 -0.028028 0.002927 -0.000307 -0.000000 20 H 0.444899 -0.060654 0.000489 -0.004601 0.000104 -0.000000 7 8 9 10 11 12 1 C 0.000104 -0.000307 0.004958 -0.004781 0.004874 0.002119 2 C -0.004601 0.002927 -0.038944 -0.003808 -0.104565 0.012374 3 C 0.000489 -0.028028 0.031066 -0.071688 0.201491 -0.053437 4 C -0.060654 -0.029658 0.388994 0.425051 -0.104565 -0.008865 5 C 0.444899 0.422770 -0.040622 -0.017343 0.004874 0.004182 6 H -0.026252 -0.030080 -0.004714 -0.006819 -0.001023 0.000086 7 H 0.531278 -0.032445 0.007144 -0.004732 -0.003290 0.000157 8 H -0.032445 0.580571 -0.007487 0.007355 0.000722 -0.001004 9 H 0.007144 -0.007487 0.593096 -0.037861 -0.026737 0.000043 10 H -0.004732 0.007355 -0.037861 0.583311 0.018818 -0.000145 11 C -0.003290 0.000722 -0.026737 0.018818 5.457637 0.430258 12 H 0.000157 -0.001004 0.000043 -0.000145 0.430258 0.541733 13 H -0.000102 0.000122 -0.000199 -0.000239 0.430258 -0.024415 14 H 0.000039 0.000122 0.000254 -0.000089 0.365754 -0.029762 15 Br 0.004230 0.000398 0.012897 -0.006928 -0.123841 -0.008943 16 H 0.000001 0.000026 0.004462 -0.000017 -0.026737 -0.000199 17 H 0.000072 0.000020 -0.000017 0.004992 0.018818 -0.000239 18 H -0.000000 -0.000000 -0.000037 -0.000036 -0.001023 0.000003 19 H 0.000001 -0.000001 0.000026 0.000020 0.000722 0.000122 20 H -0.000001 0.000001 0.000001 0.000072 -0.003290 -0.000102 13 14 15 16 17 18 1 C 0.004182 -0.004200 -0.027348 -0.040622 -0.017343 0.387969 2 C -0.008865 -0.007328 -0.050785 0.388994 0.425051 -0.032709 3 C -0.053437 0.018543 0.346995 0.031066 -0.071688 0.021248 4 C 0.012374 -0.007328 -0.050785 -0.038944 -0.003808 0.003050 5 C 0.002119 -0.004200 -0.027348 0.004958 -0.004781 0.000345 6 H 0.000003 -0.000050 -0.000016 -0.000037 -0.000036 -0.000000 7 H -0.000102 0.000039 0.004230 0.000001 0.000072 -0.000000 8 H 0.000122 0.000122 0.000398 0.000026 0.000020 -0.000000 9 H -0.000199 0.000254 0.012897 0.004462 -0.000017 -0.000037 10 H -0.000239 -0.000089 -0.006928 -0.000017 0.004992 -0.000036 11 C 0.430258 0.365754 -0.123841 -0.026737 0.018818 -0.001023 12 H -0.024415 -0.029762 -0.008943 -0.000199 -0.000239 0.000003 13 H 0.541733 -0.029762 -0.008943 0.000043 -0.000145 0.000086 14 H -0.029762 0.555142 0.010903 0.000254 -0.000089 -0.000050 15 Br -0.008943 0.010903 35.045822 0.012897 -0.006928 -0.000016 16 H 0.000043 0.000254 0.012897 0.593096 -0.037861 -0.004714 17 H -0.000145 -0.000089 -0.006928 -0.037861 0.583311 -0.006819 18 H 0.000086 -0.000050 -0.000016 -0.004714 -0.006819 0.568775 19 H -0.001004 0.000122 0.000398 -0.007487 0.007355 -0.030080 20 H 0.000157 0.000039 0.004230 0.007144 -0.004732 -0.026252 19 20 1 C 0.422770 0.444899 2 C -0.029658 -0.060654 3 C -0.028028 0.000489 4 C 0.002927 -0.004601 5 C -0.000307 0.000104 6 H -0.000000 -0.000000 7 H 0.000001 -0.000001 8 H -0.000001 0.000001 9 H 0.000026 0.000001 10 H 0.000020 0.000072 11 C 0.000722 -0.003290 12 H 0.000122 -0.000102 13 H -0.001004 0.000157 14 H 0.000122 0.000039 15 Br 0.000398 0.004230 16 H -0.007487 0.007144 17 H 0.007355 -0.004732 18 H -0.030080 -0.026252 19 H 0.580571 -0.032445 20 H -0.032445 0.531278 Mulliken charges: 1 1 C -0.545352 2 C -0.129982 3 C 0.400054 4 C -0.129982 5 C -0.545352 6 H 0.120262 7 H 0.143665 8 H 0.113978 9 H 0.113679 10 H 0.114866 11 C -0.539155 12 H 0.136035 13 H 0.136035 14 H 0.131687 15 Br -0.126890 16 H 0.113679 17 H 0.114866 18 H 0.120262 19 H 0.113978 20 H 0.143665 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.167447 2 C 0.098564 3 C 0.400054 4 C 0.098564 5 C -0.167447 11 C -0.135399 15 Br -0.126890 Electronic spatial extent (au): = 1287.5674 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1621 Y= 1.3412 Z= -0.0000 Tot= 2.5443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3866 YY= -59.2380 ZZ= -58.6608 XY= 0.4062 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2915 YY= -0.1429 ZZ= 0.4344 XY= 0.4062 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.8699 YYY= -19.9268 ZZZ= 0.0000 XYY= 11.5959 XXY= -8.3320 XXZ= -0.0000 XZZ= 11.5448 YZZ= -5.0004 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -468.0569 YYYY= -354.5960 ZZZZ= -884.2900 XXXY= 56.8693 XXXZ= -0.0000 YYYX= 66.0231 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -133.0337 XXZZ= -227.8999 YYZZ= -198.3872 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 23.0904 N-N= 5.488864718438D+02 E-N=-7.798770814421D+03 KE= 2.806675555438D+03 Symmetry A' KE= 2.347602975164D+03 Symmetry A" KE= 4.590725802742D+02 B after Tr= 0.000001 0.000137 -0.000000 Rot= 1.000000 -0.000062 0.000000 -0.000121 Ang= -0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 C,3,B10,2,A9,1,D8,0 H,11,B11,3,A10,2,D9,0 H,11,B12,3,A11,2,D10,0 H,11,B13,3,A12,2,D11,0 Br,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 H,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=1.52819326 B2=1.53493872 B3=1.53493872 B4=1.52819326 B5=1.09218323 B6=1.09066516 B7=1.09152671 B8=1.09803741 B9=1.09274699 B10=1.52197115 B11=1.08845222 B12=1.08845222 B13=1.09635684 B14=2.05162213 B15=1.09803741 B16=1.09274699 B17=1.09218323 B18=1.09152671 B19=1.09066516 A1=117.73208342 A2=109.49976237 A3=117.73208342 A4=109.6995601 A5=111.39742221 A6=112.17935351 A7=105.78638247 A8=108.14727325 A9=113.14657121 A10=111.74096804 A11=111.74096804 A12=108.84435852 A13=107.02714381 A14=108.84880819 A15=109.55197275 A16=109.6995601 A17=112.17935351 A18=111.39742221 D1=-179.96316882 D2=179.96316882 D3=-178.03827627 D4=-58.64727553 D5=62.83297908 D6=-58.17078694 D7=55.19919473 D8=52.81577083 D9=-177.91240866 D10=-56.80844374 D11=62.6395738 D12=-64.28408547 D13=120.28121134 D14=-124.06393868 D15=178.03827627 D16=-62.83297908 D17=58.64727553 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H13Br1\ESSELMAN\11-Se p-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H13Br 3-bromo-3-methylpen tane Cs\\0,1\C,0.0001498319,0.0005342191,-0.0000689262\C,0.0000618837, 0.0000224802,1.5281242433\C,1.3586459816,-0.0002026903,2.2424673383\C, 1.1387750473,-0.0016437615,3.7615761411\C,2.375615533,-0.0029417222,4. 6591275664\H,2.070001549,-0.0390848277,5.7070578917\H,3.0077054754,-0. 8701615934,4.4643392507\H,2.980460516,0.8962444305,4.528523687\H,0.544 2025865,0.8957084641,3.97820651\H,0.5037610048,-0.8547347586,4.0127511 793\C,2.2817884494,1.1149056376,1.7726401434\H,3.2505684856,1.07143002 88,2.2669106542\H,2.4507797634,1.0726003334,0.6982191728\H,1.819521747 5,2.0805249861,2.0090446679\Br,2.2865429502,-1.767433214,1.7680657508\ H,-0.5239557023,0.8972714652,1.8831396984\H,-0.5767244754,-0.853153719 6,1.8935060321\H,-1.0274871329,-0.0345523738,-0.3683017297\H,0.4616634 958,0.8999301038,-0.4118003248\H,0.5285453785,-0.8665339195,-0.3982415 992\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2810.7003337\RMSD=6.131e- 09\RMSF=6.017e-06\Dipole=-0.4693964,0.8509177,0.239954\Quadrupole=-0.0 172564,-0.2170426,0.234299,0.2688239,0.1736444,-0.1374612\PG=CS [SG(C2 H1Br1),X(C4H12)]\\@ The archive entry for this job was punched. Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 10 minutes 40.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 41.5 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 11 07:13:07 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/273851/Gau-629311.chk" ---------------------------------- C6H13Br 3-bromo-3-methylpentane Cs ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0001498319,0.0005342191,-0.0000689262 C,0,0.0000618837,0.0000224802,1.5281242433 C,0,1.3586459816,-0.0002026903,2.2424673383 C,0,1.1387750473,-0.0016437615,3.7615761411 C,0,2.375615533,-0.0029417222,4.6591275664 H,0,2.070001549,-0.0390848277,5.7070578917 H,0,3.0077054754,-0.8701615934,4.4643392507 H,0,2.980460516,0.8962444305,4.528523687 H,0,0.5442025865,0.8957084641,3.97820651 H,0,0.5037610048,-0.8547347586,4.0127511793 C,0,2.2817884494,1.1149056376,1.7726401434 H,0,3.2505684856,1.0714300288,2.2669106542 H,0,2.4507797634,1.0726003334,0.6982191728 H,0,1.8195217475,2.0805249861,2.0090446679 Br,0,2.2865429502,-1.767433214,1.7680657508 H,0,-0.5239557023,0.8972714652,1.8831396984 H,0,-0.5767244754,-0.8531537196,1.8935060321 H,0,-1.0274871329,-0.0345523738,-0.3683017297 H,0,0.4616634958,0.8999301038,-0.4118003248 H,0,0.5285453785,-0.8665339195,-0.3982415992 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5282 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0922 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0907 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5349 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.098 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0927 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5349 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.522 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.0516 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5282 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.098 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0927 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0922 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0907 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0915 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0885 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0885 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 109.6996 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 112.1794 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 111.3974 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 107.2848 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 107.8915 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 108.2103 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.7321 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 108.8488 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 109.552 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 105.7864 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 108.1473 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 106.14 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.4998 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 113.1466 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 107.0271 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 113.1466 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 107.0271 calculate D2E/DX2 analytically ! ! A18 A(11,3,15) 106.5832 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 117.7321 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 105.7864 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 108.1473 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 108.8488 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 109.552 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 106.14 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.6996 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 111.3974 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 112.1794 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 107.8915 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 107.2848 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 108.2103 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 111.741 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 111.741 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 108.8444 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 107.9694 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 108.2126 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 108.2126 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 178.0383 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -61.6805 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 53.9743 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) -62.833 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,16) 57.4482 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,17) 173.1031 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 58.6473 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,16) 178.9285 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,17) -65.4167 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -179.9632 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) 52.8158 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) -64.2841 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 58.1708 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,11) -69.0503 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,15) 173.8499 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,4) -55.1992 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,11) 177.5797 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,15) 60.4799 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 179.9632 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -58.1708 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 55.1992 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,5) -52.8158 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,9) 69.0503 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,10) -177.5797 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) 64.2841 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,9) -173.8499 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,10) -60.4799 calculate D2E/DX2 analytically ! ! D28 D(2,3,11,12) -177.9124 calculate D2E/DX2 analytically ! ! D29 D(2,3,11,13) -56.8084 calculate D2E/DX2 analytically ! ! D30 D(2,3,11,14) 62.6396 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,12) 56.8084 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,13) 177.9124 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,14) -62.6396 calculate D2E/DX2 analytically ! ! D34 D(15,3,11,12) -60.552 calculate D2E/DX2 analytically ! ! D35 D(15,3,11,13) 60.552 calculate D2E/DX2 analytically ! ! D36 D(15,3,11,14) 180.0 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -178.0383 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,7) -58.6473 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,8) 62.833 calculate D2E/DX2 analytically ! ! D40 D(9,4,5,6) 61.6805 calculate D2E/DX2 analytically ! ! D41 D(9,4,5,7) -178.9285 calculate D2E/DX2 analytically ! ! D42 D(9,4,5,8) -57.4482 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,6) -53.9743 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,7) 65.4167 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,8) -173.1031 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000150 0.000534 -0.000069 2 6 0 0.000062 0.000022 1.528124 3 6 0 1.358646 -0.000203 2.242467 4 6 0 1.138775 -0.001644 3.761576 5 6 0 2.375616 -0.002942 4.659128 6 1 0 2.070002 -0.039085 5.707058 7 1 0 3.007705 -0.870162 4.464339 8 1 0 2.980461 0.896244 4.528524 9 1 0 0.544203 0.895708 3.978207 10 1 0 0.503761 -0.854735 4.012751 11 6 0 2.281788 1.114906 1.772640 12 1 0 3.250568 1.071430 2.266911 13 1 0 2.450780 1.072600 0.698219 14 1 0 1.819522 2.080525 2.009045 15 35 0 2.286543 -1.767433 1.768066 16 1 0 -0.523956 0.897271 1.883140 17 1 0 -0.576724 -0.853154 1.893506 18 1 0 -1.027487 -0.034552 -0.368302 19 1 0 0.461663 0.899930 -0.411800 20 1 0 0.528545 -0.866534 -0.398242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528193 0.000000 3 C 2.621923 1.534939 0.000000 4 C 3.930197 2.506986 1.534939 0.000000 5 C 5.229815 3.930197 2.621923 1.528193 0.000000 6 H 6.071009 4.663654 3.537079 2.157194 1.092183 7 H 5.452930 4.292377 2.900507 2.177407 1.090665 8 H 5.494788 4.323007 2.942780 2.187742 1.091527 9 H 4.113880 2.664816 2.116309 1.098037 2.150651 10 H 4.133743 2.675387 2.143585 1.092747 2.155735 11 C 3.096804 2.551280 1.521971 2.551280 3.096804 12 H 4.105026 3.501359 2.174480 2.800926 2.764511 13 H 2.764511 2.800926 2.174480 3.501359 4.105026 14 H 3.416579 2.805389 2.143903 2.805389 3.416579 15 Br 3.388156 2.899908 2.051622 2.899908 3.388156 16 H 2.150651 1.098037 2.116309 2.664816 4.113880 17 H 2.155735 1.092747 2.143585 2.675387 4.133743 18 H 1.092183 2.157194 3.537079 4.663654 6.071009 19 H 1.091527 2.187742 2.942780 4.323007 5.494788 20 H 1.090665 2.177407 2.900507 4.292377 5.452930 6 7 8 9 10 6 H 0.000000 7 H 1.764746 0.000000 8 H 1.758613 1.767782 0.000000 9 H 2.488137 3.069767 2.497639 0.000000 10 H 2.447258 2.544387 3.076685 1.751251 0.000000 11 C 4.105629 3.422381 2.851464 2.816341 3.472602 12 H 3.802840 2.942355 2.284413 3.206841 3.781934 13 H 5.144832 4.274126 3.870775 3.797979 4.300189 14 H 4.269753 4.018309 3.016301 2.628275 3.789699 15 Br 4.306941 2.931734 3.898311 3.874635 3.008312 16 H 4.714629 4.717949 4.390785 2.351653 2.942953 17 H 4.712859 4.411078 4.759966 2.942953 2.378792 18 H 6.819417 6.351019 6.396009 4.714629 4.712859 19 H 6.396009 5.778606 5.545372 4.390785 4.759966 20 H 6.351019 5.458108 5.778606 4.717949 4.411078 11 12 13 14 15 11 C 0.000000 12 H 1.088452 0.000000 13 H 1.088452 1.760811 0.000000 14 H 1.096357 1.769933 1.769933 0.000000 15 Br 2.882346 3.039299 3.039299 3.883679 0.000000 16 H 2.816341 3.797979 3.206841 2.628275 3.874635 17 H 3.472602 4.300189 3.781934 3.789699 3.008312 18 H 4.105629 5.144832 3.802840 4.269753 4.306941 19 H 2.851464 3.870775 2.284413 3.016301 3.898311 20 H 3.422381 4.274126 2.942355 4.018309 2.931734 16 17 18 19 20 16 H 0.000000 17 H 1.751251 0.000000 18 H 2.488137 2.447258 0.000000 19 H 2.497639 3.076685 1.758613 0.000000 20 H 3.069767 2.544387 1.764746 1.767782 0.000000 Stoichiometry C6H13Br Framework group CS[SG(C2HBr),X(C4H12)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604463 0.517233 2.614907 2 6 0 -0.604463 1.211442 1.253493 3 6 0 -0.605573 0.325557 0.000000 4 6 0 -0.604463 1.211442 -1.253493 5 6 0 -0.604463 0.517233 -2.614907 6 1 0 -0.568425 1.265469 -3.409709 7 1 0 0.262312 -0.134857 -2.729054 8 1 0 -1.504093 -0.080431 -2.772686 9 1 0 -1.501408 1.840046 -1.175826 10 1 0 0.249055 1.890775 -1.189396 11 6 0 -1.721268 -0.709634 -0.000000 12 1 0 -1.678739 -1.348231 -0.880406 13 1 0 -1.678739 -1.348231 0.880406 14 1 0 -2.686593 -0.189879 -0.000000 15 35 0 1.161067 -0.717580 -0.000000 16 1 0 -1.501408 1.840046 1.175826 17 1 0 0.249055 1.890775 1.189396 18 1 0 -0.568425 1.265469 3.409709 19 1 0 -1.504093 -0.080431 2.772686 20 1 0 0.262312 -0.134857 2.729054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7227555 1.5615478 1.0196660 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 182 symmetry adapted cartesian basis functions of A' symmetry. There are 127 symmetry adapted cartesian basis functions of A" symmetry. There are 170 symmetry adapted basis functions of A' symmetry. There are 123 symmetry adapted basis functions of A" symmetry. 293 basis functions, 456 primitive gaussians, 309 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 548.8864718438 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 293 RedAO= T EigKep= 1.24D-05 NBF= 170 123 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 170 123 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273851/Gau-629311.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (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") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2810.70033367 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 293 NBasis= 293 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 293 NOA= 42 NOB= 42 NVA= 251 NVB= 251 **** Warning!!: The largest alpha MO coefficient is 0.69656617D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1391868607. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.70D-14 2.56D-09 XBig12= 8.66D+01 5.56D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.70D-14 2.56D-09 XBig12= 1.32D+01 8.76D-01. 39 vectors produced by pass 2 Test12= 2.70D-14 2.56D-09 XBig12= 4.80D-01 9.94D-02. 39 vectors produced by pass 3 Test12= 2.70D-14 2.56D-09 XBig12= 4.34D-03 6.18D-03. 39 vectors produced by pass 4 Test12= 2.70D-14 2.56D-09 XBig12= 1.96D-05 5.03D-04. 36 vectors produced by pass 5 Test12= 2.70D-14 2.56D-09 XBig12= 3.40D-08 1.94D-05. 11 vectors produced by pass 6 Test12= 2.70D-14 2.56D-09 XBig12= 3.63D-11 5.37D-07. 3 vectors produced by pass 7 Test12= 2.70D-14 2.56D-09 XBig12= 8.38D-14 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 245 with 39 vectors. Isotropic polarizability for W= 0.000000 96.30 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") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (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 -- -482.79114 -62.44566 -56.26521 -56.26167 -56.26165 Alpha occ. eigenvalues -- -10.24304 -10.18141 -10.18139 -10.17356 -10.16258 Alpha occ. eigenvalues -- -10.16257 -8.66396 -6.49414 -6.48288 -6.48284 Alpha occ. eigenvalues -- -2.60453 -2.60140 -2.60136 -2.59240 -2.59239 Alpha occ. eigenvalues -- -0.85226 -0.76643 -0.74710 -0.72370 -0.67280 Alpha occ. eigenvalues -- -0.61406 -0.54471 -0.48217 -0.47880 -0.44960 Alpha occ. eigenvalues -- -0.43681 -0.41326 -0.40931 -0.39074 -0.38039 Alpha occ. eigenvalues -- -0.36561 -0.34940 -0.34201 -0.33972 -0.32397 Alpha occ. eigenvalues -- -0.27176 -0.27157 Alpha virt. eigenvalues -- -0.02506 -0.00167 0.01587 0.01798 0.02508 Alpha virt. eigenvalues -- 0.03948 0.04112 0.05163 0.05172 0.05505 Alpha virt. eigenvalues -- 0.07024 0.07923 0.08354 0.08681 0.08941 Alpha virt. eigenvalues -- 0.08952 0.09487 0.09769 0.11561 0.11568 Alpha virt. eigenvalues -- 0.12907 0.13168 0.14438 0.14833 0.16305 Alpha virt. eigenvalues -- 0.17129 0.17223 0.18874 0.19087 0.19595 Alpha virt. eigenvalues -- 0.19874 0.20637 0.21180 0.21743 0.22219 Alpha virt. eigenvalues -- 0.22514 0.22771 0.24705 0.25042 0.25495 Alpha virt. eigenvalues -- 0.25783 0.26519 0.27174 0.28176 0.29345 Alpha virt. eigenvalues -- 0.31341 0.32628 0.35318 0.35366 0.38980 Alpha virt. eigenvalues -- 0.39304 0.39564 0.40265 0.40374 0.42622 Alpha virt. eigenvalues -- 0.43089 0.44109 0.44664 0.48532 0.49996 Alpha virt. eigenvalues -- 0.50128 0.50397 0.51702 0.51844 0.52692 Alpha virt. eigenvalues -- 0.55602 0.56398 0.57187 0.58358 0.59149 Alpha virt. eigenvalues -- 0.60069 0.60453 0.61293 0.63088 0.64086 Alpha virt. eigenvalues -- 0.64218 0.64850 0.65551 0.65856 0.69884 Alpha virt. eigenvalues -- 0.69980 0.71664 0.73523 0.74420 0.74896 Alpha virt. eigenvalues -- 0.75536 0.77128 0.79630 0.82952 0.84533 Alpha virt. eigenvalues -- 0.86939 0.87552 0.87859 0.91979 0.92409 Alpha virt. eigenvalues -- 0.97527 0.98736 1.00128 1.02749 1.04522 Alpha virt. eigenvalues -- 1.06257 1.06364 1.09420 1.11934 1.12178 Alpha virt. eigenvalues -- 1.14922 1.15373 1.19362 1.20732 1.21151 Alpha virt. eigenvalues -- 1.23178 1.28100 1.28850 1.29560 1.30944 Alpha virt. eigenvalues -- 1.32083 1.36387 1.38898 1.39832 1.44314 Alpha virt. eigenvalues -- 1.46561 1.47907 1.49224 1.50710 1.50913 Alpha virt. eigenvalues -- 1.52718 1.69346 1.69385 1.73119 1.75006 Alpha virt. eigenvalues -- 1.79985 1.80552 1.81508 1.85633 1.86455 Alpha virt. eigenvalues -- 1.91533 1.93531 1.93818 1.94642 1.98565 Alpha virt. eigenvalues -- 2.00454 2.03537 2.05336 2.08401 2.11214 Alpha virt. eigenvalues -- 2.11871 2.15166 2.15932 2.18465 2.20644 Alpha virt. eigenvalues -- 2.21346 2.23341 2.25508 2.27740 2.28032 Alpha virt. eigenvalues -- 2.29995 2.33073 2.33480 2.34150 2.34403 Alpha virt. eigenvalues -- 2.36704 2.37857 2.38992 2.41098 2.41692 Alpha virt. eigenvalues -- 2.45712 2.47666 2.49405 2.50902 2.51304 Alpha virt. eigenvalues -- 2.63302 2.66756 2.69148 2.70433 2.73550 Alpha virt. eigenvalues -- 2.74570 2.76177 2.80832 2.85124 2.86298 Alpha virt. eigenvalues -- 2.87745 2.89511 2.91588 3.00685 3.01051 Alpha virt. eigenvalues -- 3.12151 3.15833 3.19590 3.23731 3.24459 Alpha virt. eigenvalues -- 3.25839 3.26050 3.30736 3.30782 3.34791 Alpha virt. eigenvalues -- 3.35763 3.37256 3.40936 3.43489 3.45002 Alpha virt. eigenvalues -- 3.47290 3.49138 3.54464 3.58640 3.58968 Alpha virt. eigenvalues -- 3.59088 3.61758 3.62288 3.63193 3.64363 Alpha virt. eigenvalues -- 3.65648 3.66902 3.72825 3.76497 3.80135 Alpha virt. eigenvalues -- 3.82435 3.90990 4.02676 4.07747 4.19476 Alpha virt. eigenvalues -- 4.21568 4.23987 4.24311 4.25073 4.25161 Alpha virt. eigenvalues -- 4.27898 4.34832 4.41489 4.45032 4.55240 Alpha virt. eigenvalues -- 4.57145 6.28156 6.28342 6.38749 6.39594 Alpha virt. eigenvalues -- 6.43545 6.98018 7.65638 7.67918 7.85255 Alpha virt. eigenvalues -- 23.71753 23.89347 23.93458 24.00028 24.01888 Alpha virt. eigenvalues -- 24.09934 48.16667 289.86401 289.88485 290.08485 Alpha virt. eigenvalues -- 1021.01210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346505 0.085294 0.041660 -0.085516 -0.020209 0.000345 2 C 0.085294 5.441721 -0.029349 0.227354 -0.085516 0.003050 3 C 0.041660 -0.029349 5.208996 -0.029349 0.041660 0.021248 4 C -0.085516 0.227354 -0.029349 5.441721 0.085294 -0.032709 5 C -0.020209 -0.085516 0.041660 0.085294 5.346505 0.387969 6 H 0.000345 0.003050 0.021248 -0.032709 0.387969 0.568775 7 H 0.000104 -0.004601 0.000489 -0.060655 0.444899 -0.026252 8 H -0.000307 0.002927 -0.028028 -0.029658 0.422770 -0.030080 9 H 0.004959 -0.038944 0.031067 0.388994 -0.040622 -0.004714 10 H -0.004781 -0.003808 -0.071688 0.425051 -0.017343 -0.006819 11 C 0.004874 -0.104565 0.201491 -0.104565 0.004874 -0.001023 12 H 0.002119 0.012374 -0.053437 -0.008865 0.004182 0.000086 13 H 0.004182 -0.008865 -0.053437 0.012374 0.002119 0.000003 14 H -0.004200 -0.007328 0.018543 -0.007328 -0.004200 -0.000050 15 Br -0.027348 -0.050785 0.346995 -0.050785 -0.027348 -0.000016 16 H -0.040622 0.388994 0.031067 -0.038944 0.004959 -0.000037 17 H -0.017343 0.425051 -0.071688 -0.003808 -0.004781 -0.000036 18 H 0.387969 -0.032709 0.021248 0.003050 0.000345 -0.000000 19 H 0.422770 -0.029658 -0.028028 0.002927 -0.000307 -0.000000 20 H 0.444899 -0.060655 0.000489 -0.004601 0.000104 -0.000000 7 8 9 10 11 12 1 C 0.000104 -0.000307 0.004959 -0.004781 0.004874 0.002119 2 C -0.004601 0.002927 -0.038944 -0.003808 -0.104565 0.012374 3 C 0.000489 -0.028028 0.031067 -0.071688 0.201491 -0.053437 4 C -0.060655 -0.029658 0.388994 0.425051 -0.104565 -0.008865 5 C 0.444899 0.422770 -0.040622 -0.017343 0.004874 0.004182 6 H -0.026252 -0.030080 -0.004714 -0.006819 -0.001023 0.000086 7 H 0.531278 -0.032445 0.007144 -0.004732 -0.003290 0.000157 8 H -0.032445 0.580571 -0.007487 0.007355 0.000722 -0.001004 9 H 0.007144 -0.007487 0.593096 -0.037861 -0.026737 0.000043 10 H -0.004732 0.007355 -0.037861 0.583311 0.018818 -0.000145 11 C -0.003290 0.000722 -0.026737 0.018818 5.457636 0.430258 12 H 0.000157 -0.001004 0.000043 -0.000145 0.430258 0.541733 13 H -0.000102 0.000122 -0.000199 -0.000239 0.430258 -0.024415 14 H 0.000039 0.000122 0.000254 -0.000089 0.365754 -0.029762 15 Br 0.004230 0.000398 0.012897 -0.006928 -0.123841 -0.008943 16 H 0.000001 0.000026 0.004462 -0.000017 -0.026737 -0.000199 17 H 0.000072 0.000020 -0.000017 0.004992 0.018818 -0.000239 18 H -0.000000 -0.000000 -0.000037 -0.000036 -0.001023 0.000003 19 H 0.000001 -0.000001 0.000026 0.000020 0.000722 0.000122 20 H -0.000001 0.000001 0.000001 0.000072 -0.003290 -0.000102 13 14 15 16 17 18 1 C 0.004182 -0.004200 -0.027348 -0.040622 -0.017343 0.387969 2 C -0.008865 -0.007328 -0.050785 0.388994 0.425051 -0.032709 3 C -0.053437 0.018543 0.346995 0.031067 -0.071688 0.021248 4 C 0.012374 -0.007328 -0.050785 -0.038944 -0.003808 0.003050 5 C 0.002119 -0.004200 -0.027348 0.004959 -0.004781 0.000345 6 H 0.000003 -0.000050 -0.000016 -0.000037 -0.000036 -0.000000 7 H -0.000102 0.000039 0.004230 0.000001 0.000072 -0.000000 8 H 0.000122 0.000122 0.000398 0.000026 0.000020 -0.000000 9 H -0.000199 0.000254 0.012897 0.004462 -0.000017 -0.000037 10 H -0.000239 -0.000089 -0.006928 -0.000017 0.004992 -0.000036 11 C 0.430258 0.365754 -0.123841 -0.026737 0.018818 -0.001023 12 H -0.024415 -0.029762 -0.008943 -0.000199 -0.000239 0.000003 13 H 0.541733 -0.029762 -0.008943 0.000043 -0.000145 0.000086 14 H -0.029762 0.555142 0.010903 0.000254 -0.000089 -0.000050 15 Br -0.008943 0.010903 35.045822 0.012897 -0.006928 -0.000016 16 H 0.000043 0.000254 0.012897 0.593096 -0.037861 -0.004714 17 H -0.000145 -0.000089 -0.006928 -0.037861 0.583311 -0.006819 18 H 0.000086 -0.000050 -0.000016 -0.004714 -0.006819 0.568775 19 H -0.001004 0.000122 0.000398 -0.007487 0.007355 -0.030080 20 H 0.000157 0.000039 0.004230 0.007144 -0.004732 -0.026252 19 20 1 C 0.422770 0.444899 2 C -0.029658 -0.060655 3 C -0.028028 0.000489 4 C 0.002927 -0.004601 5 C -0.000307 0.000104 6 H -0.000000 -0.000000 7 H 0.000001 -0.000001 8 H -0.000001 0.000001 9 H 0.000026 0.000001 10 H 0.000020 0.000072 11 C 0.000722 -0.003290 12 H 0.000122 -0.000102 13 H -0.001004 0.000157 14 H 0.000122 0.000039 15 Br 0.000398 0.004230 16 H -0.007487 0.007144 17 H 0.007355 -0.004732 18 H -0.030080 -0.026252 19 H 0.580571 -0.032445 20 H -0.032445 0.531278 Mulliken charges: 1 1 C -0.545352 2 C -0.129982 3 C 0.400054 4 C -0.129982 5 C -0.545352 6 H 0.120262 7 H 0.143665 8 H 0.113978 9 H 0.113679 10 H 0.114867 11 C -0.539154 12 H 0.136035 13 H 0.136035 14 H 0.131686 15 Br -0.126890 16 H 0.113679 17 H 0.114867 18 H 0.120262 19 H 0.113978 20 H 0.143665 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.167447 2 C 0.098564 3 C 0.400054 4 C 0.098564 5 C -0.167447 11 C -0.135399 15 Br -0.126890 APT charges: 1 1 C 0.041180 2 C 0.022208 3 C 0.471777 4 C 0.022208 5 C 0.041180 6 H -0.021222 7 H 0.013430 8 H -0.014734 9 H -0.043208 10 H -0.017692 11 C -0.055233 12 H 0.013869 13 H 0.013869 14 H -0.015069 15 Br -0.389137 16 H -0.043208 17 H -0.017692 18 H -0.021222 19 H -0.014734 20 H 0.013430 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018654 2 C -0.038692 3 C 0.471777 4 C -0.038692 5 C 0.018654 11 C -0.042564 15 Br -0.389137 Electronic spatial extent (au): = 1287.5674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1621 Y= 1.3412 Z= 0.0000 Tot= 2.5442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3866 YY= -59.2380 ZZ= -58.6608 XY= 0.4062 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2915 YY= -0.1429 ZZ= 0.4344 XY= 0.4062 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.8699 YYY= -19.9268 ZZZ= 0.0000 XYY= 11.5959 XXY= -8.3320 XXZ= 0.0000 XZZ= 11.5448 YZZ= -5.0004 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -468.0570 YYYY= -354.5960 ZZZZ= -884.2899 XXXY= 56.8693 XXXZ= -0.0000 YYYX= 66.0231 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -133.0337 XXZZ= -227.8999 YYZZ= -198.3872 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 23.0904 N-N= 5.488864718438D+02 E-N=-7.798770820299D+03 KE= 2.806675558680D+03 Symmetry A' KE= 2.347602977022D+03 Symmetry A" KE= 4.590725816578D+02 Exact polarizability: 97.536 -7.561 89.865 0.000 0.000 101.487 Approx polarizability: 153.266 -15.419 137.375 -0.000 0.000 129.681 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8853 -2.1111 -0.0093 0.0053 0.0083 10.0263 Low frequencies --- 101.9624 102.3706 173.9844 Diagonal vibrational polarizability: 6.6176812 2.9648596 1.6897002 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 -- 101.9618 102.3695 173.9844 Red. masses -- 2.0002 1.8058 2.4222 Frc consts -- 0.0123 0.0111 0.0432 IR Inten -- 0.1220 0.1818 0.4086 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 0.01 -0.13 0.02 0.02 -0.07 0.18 0.03 2 6 -0.05 -0.01 -0.00 0.07 0.02 0.02 -0.04 0.03 -0.04 3 6 -0.04 -0.01 -0.00 -0.00 -0.00 0.03 0.02 -0.03 0.00 4 6 -0.05 -0.01 0.00 -0.07 -0.02 0.02 -0.04 0.03 0.04 5 6 0.19 0.02 -0.01 0.13 -0.02 0.02 -0.07 0.18 -0.03 6 1 0.03 0.04 0.01 -0.08 -0.01 0.02 -0.33 0.28 0.05 7 1 0.36 0.24 0.02 0.31 0.22 0.03 0.05 0.37 -0.22 8 1 0.35 -0.22 -0.06 0.30 -0.27 0.02 0.04 0.01 0.01 9 1 -0.15 -0.14 -0.07 -0.18 -0.16 -0.03 -0.07 -0.02 0.12 10 1 -0.16 0.11 0.09 -0.18 0.12 0.06 -0.07 0.07 0.06 11 6 -0.03 -0.02 -0.00 -0.00 -0.00 0.11 0.07 -0.09 0.00 12 1 -0.03 -0.02 0.00 -0.09 0.03 0.08 0.11 -0.09 -0.00 13 1 -0.03 -0.02 -0.00 0.09 -0.03 0.08 0.11 -0.09 0.00 14 1 -0.03 -0.03 -0.00 -0.00 -0.00 0.23 0.04 -0.15 -0.00 15 35 -0.04 0.00 0.00 -0.00 0.00 -0.04 0.03 -0.06 -0.00 16 1 -0.15 -0.14 0.07 0.18 0.16 -0.03 -0.07 -0.02 -0.12 17 1 -0.16 0.11 -0.09 0.18 -0.12 0.06 -0.07 0.07 -0.06 18 1 0.03 0.04 -0.01 0.08 0.01 0.02 -0.33 0.28 -0.05 19 1 0.35 -0.22 0.06 -0.30 0.27 0.02 0.04 0.01 -0.01 20 1 0.36 0.24 -0.02 -0.31 -0.22 0.03 0.05 0.37 0.22 4 5 6 A" A' A" Frequencies -- 191.6364 228.5670 238.4537 Red. masses -- 1.8206 1.3078 1.2729 Frc consts -- 0.0394 0.0403 0.0426 IR Inten -- 0.4329 0.0895 0.0131 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.08 0.04 0.07 0.01 0.00 -0.03 -0.05 2 6 0.06 -0.01 -0.05 -0.02 -0.01 -0.02 0.05 0.00 -0.03 3 6 -0.00 0.00 -0.05 -0.03 -0.04 0.00 -0.00 -0.00 -0.02 4 6 -0.06 0.01 -0.05 -0.02 -0.01 0.02 -0.05 -0.00 -0.03 5 6 -0.07 0.07 -0.08 0.04 0.07 -0.01 -0.00 0.03 -0.05 6 1 -0.43 0.12 -0.05 0.43 0.10 0.03 0.21 0.06 -0.02 7 1 0.11 0.34 -0.25 -0.13 -0.19 0.13 -0.09 -0.09 0.02 8 1 0.09 -0.20 0.03 -0.11 0.35 -0.22 -0.07 0.18 -0.19 9 1 -0.10 -0.05 0.00 -0.03 -0.01 0.02 -0.09 -0.06 -0.02 10 1 -0.10 0.06 -0.06 -0.03 -0.00 0.08 -0.10 0.05 -0.02 11 6 -0.00 0.00 -0.03 0.03 -0.10 -0.00 0.00 -0.00 0.05 12 1 0.02 -0.04 0.00 0.07 -0.09 -0.00 -0.30 0.26 -0.15 13 1 -0.02 0.04 0.00 0.07 -0.09 0.00 0.30 -0.26 -0.15 14 1 -0.00 0.00 -0.09 -0.01 -0.16 -0.00 -0.00 -0.00 0.54 15 35 0.00 0.00 0.06 -0.01 0.00 -0.00 -0.00 -0.00 0.02 16 1 0.10 0.05 0.00 -0.03 -0.01 -0.02 0.09 0.06 -0.02 17 1 0.10 -0.06 -0.06 -0.03 -0.00 -0.08 0.10 -0.05 -0.02 18 1 0.43 -0.12 -0.05 0.43 0.10 -0.03 -0.21 -0.06 -0.02 19 1 -0.09 0.20 0.03 -0.11 0.35 0.22 0.07 -0.18 -0.19 20 1 -0.11 -0.34 -0.25 -0.13 -0.19 -0.13 0.09 0.09 0.02 7 8 9 A' A" A' Frequencies -- 282.8739 293.4207 315.3071 Red. masses -- 3.5948 1.4152 2.7459 Frc consts -- 0.1695 0.0718 0.1608 IR Inten -- 5.3997 0.0341 2.1748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.02 -0.00 -0.00 0.01 -0.01 -0.05 -0.07 2 6 -0.11 -0.02 -0.01 0.13 -0.01 0.00 -0.12 0.13 0.02 3 6 -0.12 -0.03 -0.00 0.00 0.00 -0.01 0.01 0.17 0.00 4 6 -0.11 -0.02 0.01 -0.13 0.01 0.00 -0.12 0.13 -0.02 5 6 -0.00 0.03 -0.02 0.00 0.00 0.01 -0.01 -0.05 0.07 6 1 0.15 0.07 0.02 0.24 -0.02 0.00 0.12 -0.19 -0.05 7 1 -0.03 -0.02 0.06 -0.06 -0.11 0.16 -0.03 -0.11 0.29 8 1 -0.02 0.10 -0.15 -0.05 0.11 -0.14 -0.02 -0.03 0.07 9 1 -0.16 -0.09 -0.00 -0.24 -0.15 0.01 -0.24 -0.04 -0.06 10 1 -0.16 0.04 0.06 -0.25 0.16 0.01 -0.25 0.29 -0.08 11 6 -0.28 0.14 -0.00 0.00 -0.00 -0.06 0.14 0.05 -0.00 12 1 -0.44 0.14 -0.01 0.24 -0.17 0.07 0.23 0.05 0.00 13 1 -0.44 0.14 0.01 -0.24 0.17 0.07 0.23 0.05 -0.00 14 1 -0.15 0.38 -0.00 0.00 -0.00 -0.43 0.06 -0.09 0.00 15 35 0.11 -0.03 -0.00 -0.00 -0.00 0.01 0.02 -0.06 -0.00 16 1 -0.16 -0.09 0.00 0.24 0.15 0.01 -0.24 -0.04 0.06 17 1 -0.16 0.04 -0.06 0.25 -0.16 0.01 -0.25 0.29 0.08 18 1 0.15 0.07 -0.02 -0.24 0.02 0.00 0.12 -0.19 0.05 19 1 -0.02 0.10 0.15 0.05 -0.11 -0.14 -0.02 -0.03 -0.07 20 1 -0.03 -0.02 -0.06 0.06 0.11 0.16 -0.03 -0.11 -0.29 10 11 12 A" A' A' Frequencies -- 332.0008 405.0940 484.6089 Red. masses -- 1.8289 3.2524 2.4589 Frc consts -- 0.1188 0.3145 0.3402 IR Inten -- 0.0629 0.1264 20.7934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.08 -0.01 -0.02 0.25 -0.02 0.01 -0.05 2 6 -0.03 0.02 -0.03 -0.03 -0.04 0.16 -0.02 -0.07 -0.07 3 6 -0.00 0.00 -0.00 0.07 0.06 -0.00 0.25 -0.12 -0.00 4 6 0.03 -0.02 -0.03 -0.03 -0.04 -0.16 -0.02 -0.07 0.07 5 6 0.03 0.07 -0.08 -0.01 -0.02 -0.25 -0.02 0.01 0.05 6 1 0.13 0.14 -0.01 0.05 0.07 -0.17 0.04 0.06 0.10 7 1 -0.03 -0.00 -0.11 -0.03 -0.04 -0.29 -0.05 -0.03 0.01 8 1 -0.03 0.17 -0.16 -0.03 0.04 -0.35 -0.05 0.07 -0.01 9 1 0.07 0.03 -0.03 -0.10 -0.13 -0.18 -0.20 -0.35 0.20 10 1 0.07 -0.07 0.01 -0.11 0.06 -0.24 -0.21 0.17 0.02 11 6 0.00 0.00 0.21 0.08 0.08 0.00 0.08 0.12 0.00 12 1 0.10 -0.34 0.46 0.07 0.08 -0.00 -0.12 0.11 -0.00 13 1 -0.10 0.34 0.46 0.07 0.08 0.00 -0.12 0.11 0.00 14 1 0.00 -0.00 -0.10 0.09 0.09 -0.00 0.23 0.41 -0.00 15 35 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.03 0.01 -0.00 16 1 -0.07 -0.03 -0.03 -0.10 -0.13 0.18 -0.20 -0.35 -0.20 17 1 -0.07 0.07 0.01 -0.11 0.06 0.24 -0.21 0.17 -0.02 18 1 -0.13 -0.14 -0.01 0.05 0.07 0.17 0.04 0.06 -0.10 19 1 0.03 -0.17 -0.16 -0.03 0.04 0.35 -0.05 0.07 0.01 20 1 0.03 0.00 -0.11 -0.03 -0.04 0.29 -0.05 -0.03 -0.01 13 14 15 A" A' A" Frequencies -- 514.4349 763.4820 776.6819 Red. masses -- 2.4736 2.1487 1.1720 Frc consts -- 0.3857 0.7379 0.4166 IR Inten -- 0.2598 7.1787 0.2903 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 -0.01 -0.02 -0.04 0.02 0.00 -0.01 2 6 -0.01 0.21 0.08 -0.06 -0.12 -0.06 0.08 -0.01 -0.01 3 6 0.00 -0.00 0.16 -0.12 0.08 -0.00 -0.00 0.00 0.03 4 6 0.01 -0.21 0.08 -0.06 -0.12 0.06 -0.08 0.01 -0.01 5 6 -0.01 -0.00 -0.05 -0.01 -0.02 0.04 -0.02 -0.00 -0.01 6 1 -0.01 0.25 0.18 0.07 0.20 0.24 0.12 -0.01 -0.01 7 1 0.00 0.04 -0.27 0.09 0.12 0.01 0.12 0.14 0.23 8 1 -0.01 0.06 -0.25 0.06 -0.05 -0.27 0.12 -0.15 -0.24 9 1 0.01 -0.20 0.06 0.12 0.15 0.02 0.16 0.34 0.09 10 1 -0.02 -0.18 0.05 0.12 -0.34 0.00 0.18 -0.30 -0.11 11 6 0.00 0.00 -0.05 0.14 0.14 -0.00 0.00 0.00 0.01 12 1 0.19 0.20 -0.19 0.21 0.16 -0.01 0.07 0.07 -0.04 13 1 -0.19 -0.20 -0.19 0.21 0.16 0.01 -0.07 -0.07 -0.04 14 1 0.00 0.00 -0.17 0.08 0.05 -0.00 0.00 0.00 -0.05 15 35 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 -0.01 0.20 0.06 0.12 0.15 -0.02 -0.16 -0.34 0.09 17 1 0.02 0.18 0.05 0.12 -0.34 -0.00 -0.18 0.30 -0.11 18 1 0.01 -0.25 0.18 0.07 0.20 -0.24 -0.12 0.01 -0.01 19 1 0.01 -0.06 -0.25 0.06 -0.05 0.27 -0.12 0.15 -0.24 20 1 -0.00 -0.04 -0.27 0.09 0.12 -0.01 -0.12 -0.14 0.23 16 17 18 A' A" A' Frequencies -- 814.9996 882.6921 969.2219 Red. masses -- 1.3707 2.3185 1.6028 Frc consts -- 0.5364 1.0643 0.8871 IR Inten -- 27.8585 0.0320 7.5619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.02 0.02 -0.12 0.04 0.02 0.06 2 6 -0.06 0.05 0.02 -0.01 -0.12 0.01 -0.03 0.01 -0.03 3 6 0.08 -0.09 0.00 -0.00 0.00 0.22 -0.12 -0.09 0.00 4 6 -0.06 0.05 -0.02 0.01 0.12 0.01 -0.03 0.01 0.03 5 6 -0.03 0.01 -0.02 0.02 -0.02 -0.12 0.04 0.02 -0.06 6 1 0.13 -0.11 -0.13 -0.06 -0.20 -0.29 -0.11 -0.18 -0.25 7 1 0.10 0.12 0.31 -0.05 -0.12 -0.09 -0.08 -0.14 -0.05 8 1 0.12 -0.17 -0.16 -0.03 -0.02 0.10 -0.05 0.05 0.27 9 1 0.13 0.28 0.16 -0.03 0.07 -0.07 -0.00 0.06 -0.07 10 1 0.14 -0.20 -0.12 -0.02 0.16 0.09 0.01 -0.07 0.36 11 6 0.02 -0.03 0.00 0.00 -0.00 0.09 0.13 0.04 0.00 12 1 -0.15 -0.03 -0.01 0.31 0.32 -0.13 -0.09 0.07 -0.03 13 1 -0.15 -0.03 0.01 -0.31 -0.32 -0.13 -0.09 0.07 0.03 14 1 0.14 0.20 0.00 0.00 0.00 -0.16 0.29 0.34 -0.00 15 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 0.13 0.28 -0.16 0.03 -0.07 -0.07 -0.00 0.06 0.07 17 1 0.14 -0.20 0.12 0.02 -0.16 0.09 0.01 -0.07 -0.36 18 1 0.13 -0.11 0.13 0.06 0.20 -0.29 -0.11 -0.18 0.25 19 1 0.12 -0.17 0.16 0.03 0.02 0.10 -0.05 0.05 -0.27 20 1 0.10 0.12 -0.31 0.05 0.12 -0.09 -0.08 -0.14 0.05 19 20 21 A" A' A" Frequencies -- 1006.6866 1018.8185 1054.7274 Red. masses -- 1.8105 1.5064 1.5557 Frc consts -- 1.0810 0.9213 1.0197 IR Inten -- 3.5774 4.5043 1.0973 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.11 0.02 0.00 -0.09 -0.01 0.10 -0.00 2 6 -0.03 -0.00 0.13 -0.02 0.00 0.09 0.01 -0.10 0.04 3 6 -0.00 -0.00 -0.03 -0.00 0.01 -0.00 0.00 -0.00 0.04 4 6 0.03 0.00 0.13 -0.02 0.00 -0.09 -0.01 0.10 0.04 5 6 -0.02 -0.03 -0.11 0.02 0.00 0.09 0.01 -0.10 -0.00 6 1 0.07 -0.16 -0.23 -0.05 0.18 0.24 -0.01 0.24 0.31 7 1 0.02 -0.02 0.09 -0.01 0.01 -0.14 0.04 0.01 -0.34 8 1 0.06 -0.16 -0.11 -0.06 0.13 0.04 -0.04 0.05 -0.29 9 1 0.00 -0.06 0.39 0.01 0.07 -0.32 -0.01 0.14 -0.17 10 1 -0.01 0.05 0.15 0.01 -0.04 -0.13 0.01 0.09 -0.12 11 6 0.00 0.00 -0.08 0.05 -0.09 -0.00 0.00 -0.00 -0.04 12 1 -0.24 -0.27 0.10 -0.31 -0.05 -0.04 -0.12 -0.15 0.06 13 1 0.24 0.27 0.10 -0.31 -0.05 0.04 0.12 0.15 0.06 14 1 -0.00 -0.00 0.15 0.29 0.37 0.00 0.00 0.00 0.09 15 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 -0.00 0.06 0.39 0.01 0.07 0.32 0.01 -0.14 -0.17 17 1 0.01 -0.05 0.15 0.01 -0.04 0.13 -0.01 -0.09 -0.12 18 1 -0.07 0.16 -0.23 -0.05 0.18 -0.24 0.01 -0.24 0.31 19 1 -0.06 0.16 -0.11 -0.06 0.13 -0.04 0.04 -0.05 -0.29 20 1 -0.02 0.02 0.09 -0.01 0.01 0.14 -0.04 -0.01 -0.34 22 23 24 A' A" A' Frequencies -- 1088.3321 1097.7800 1160.3922 Red. masses -- 2.5140 1.4834 1.9188 Frc consts -- 1.7544 1.0533 1.5223 IR Inten -- 1.8340 0.1976 44.8673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.13 -0.07 -0.07 0.00 -0.02 -0.07 0.03 0.02 2 6 0.01 -0.11 0.16 0.11 0.02 0.04 0.11 -0.05 -0.01 3 6 -0.02 -0.08 -0.00 0.00 0.00 -0.07 -0.12 0.13 0.00 4 6 0.01 -0.11 -0.16 -0.11 -0.02 0.04 0.11 -0.05 0.01 5 6 -0.00 0.13 0.07 0.07 -0.00 -0.02 -0.07 0.03 -0.02 6 1 0.01 -0.14 -0.17 -0.16 -0.04 -0.06 0.13 -0.06 -0.09 7 1 -0.03 0.04 0.36 -0.09 -0.17 -0.21 0.05 0.13 0.30 8 1 0.03 0.02 0.32 -0.07 0.13 0.24 0.08 -0.16 -0.11 9 1 -0.01 -0.14 -0.11 0.06 0.23 -0.14 -0.04 -0.27 0.12 10 1 -0.01 -0.10 -0.13 0.07 -0.27 0.36 -0.08 0.19 -0.02 11 6 -0.01 0.09 0.00 0.00 -0.00 -0.02 0.06 -0.09 -0.00 12 1 0.23 0.04 0.04 -0.04 -0.04 0.00 -0.26 -0.01 -0.07 13 1 0.23 0.04 -0.04 0.04 0.04 0.00 -0.26 -0.01 0.07 14 1 -0.16 -0.20 -0.00 0.00 0.00 -0.00 0.25 0.30 0.00 15 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 -0.01 -0.14 0.11 -0.06 -0.23 -0.14 -0.04 -0.27 -0.12 17 1 -0.01 -0.10 0.13 -0.07 0.27 0.36 -0.08 0.19 0.02 18 1 0.01 -0.14 0.17 0.16 0.04 -0.06 0.13 -0.06 0.09 19 1 0.03 0.02 -0.32 0.07 -0.13 0.24 0.08 -0.16 0.11 20 1 -0.03 0.04 -0.36 0.09 0.17 -0.21 0.05 0.13 -0.30 25 26 27 A" A' A" Frequencies -- 1187.3082 1228.9810 1295.2355 Red. masses -- 2.0307 3.0271 1.1413 Frc consts -- 1.6866 2.6938 1.1281 IR Inten -- 10.2361 0.4336 0.3863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.00 0.07 0.06 0.04 -0.07 0.01 0.00 2 6 0.03 0.03 -0.04 -0.09 -0.12 -0.05 0.03 -0.00 -0.02 3 6 0.00 -0.00 0.24 0.15 0.29 -0.00 -0.00 -0.00 0.01 4 6 -0.03 -0.03 -0.04 -0.09 -0.12 0.05 -0.03 0.00 -0.02 5 6 0.02 0.06 0.00 0.07 0.06 -0.04 0.07 -0.01 0.00 6 1 -0.02 -0.07 -0.13 -0.12 -0.10 -0.19 -0.11 0.01 0.01 7 1 -0.04 -0.03 0.09 -0.11 -0.18 0.02 -0.04 -0.11 -0.15 8 1 0.01 0.03 0.17 -0.01 0.07 0.35 -0.04 0.13 0.13 9 1 0.01 0.05 -0.26 0.09 0.13 0.17 0.03 0.02 0.50 10 1 0.01 -0.06 -0.23 0.03 -0.24 -0.05 0.01 -0.02 -0.39 11 6 -0.00 0.00 -0.14 -0.04 -0.09 0.00 -0.00 0.00 0.01 12 1 -0.27 -0.37 0.13 -0.22 -0.09 -0.01 0.01 0.02 -0.00 13 1 0.27 0.37 0.13 -0.22 -0.09 0.01 -0.01 -0.02 -0.00 14 1 -0.00 -0.00 0.29 -0.01 -0.00 0.00 -0.00 0.00 -0.01 15 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 -0.01 -0.05 -0.26 0.09 0.13 -0.17 -0.03 -0.02 0.50 17 1 -0.01 0.06 -0.23 0.03 -0.24 0.05 -0.01 0.02 -0.39 18 1 0.02 0.07 -0.13 -0.12 -0.10 0.19 0.11 -0.01 0.01 19 1 -0.01 -0.03 0.17 -0.01 0.07 -0.35 0.04 -0.13 0.13 20 1 0.04 0.03 0.09 -0.11 -0.18 -0.02 0.04 0.11 -0.15 28 29 30 A' A" A' Frequencies -- 1341.6497 1372.7250 1383.4102 Red. masses -- 1.2172 1.5373 1.2995 Frc consts -- 1.2909 1.7068 1.4653 IR Inten -- 13.4439 0.0453 2.4067 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.01 0.01 0.04 0.02 -0.01 -0.04 0.00 2 6 -0.01 0.02 0.03 -0.00 -0.02 -0.13 -0.00 0.01 0.10 3 6 -0.09 -0.03 0.00 0.00 0.00 0.09 0.03 0.04 -0.00 4 6 -0.01 0.02 -0.03 0.00 0.02 -0.13 -0.00 0.01 -0.10 5 6 0.05 -0.01 0.01 -0.01 -0.04 0.02 -0.01 -0.04 -0.00 6 1 -0.09 0.02 0.03 0.01 0.05 0.10 0.02 0.12 0.15 7 1 -0.01 -0.07 -0.11 0.08 0.09 -0.03 0.09 0.09 0.07 8 1 -0.05 0.12 0.06 -0.06 0.07 -0.06 -0.07 0.06 0.04 9 1 0.00 -0.04 0.56 -0.01 -0.05 0.37 -0.01 -0.04 0.29 10 1 0.00 0.03 -0.34 0.01 -0.05 0.52 0.02 -0.07 0.50 11 6 0.02 -0.00 0.00 0.00 0.00 -0.04 0.03 0.03 0.00 12 1 -0.00 0.06 -0.04 0.01 -0.09 0.03 -0.18 -0.10 0.08 13 1 -0.00 0.06 0.04 -0.01 0.09 0.03 -0.18 -0.10 -0.08 14 1 0.05 0.05 -0.00 -0.00 -0.00 0.15 -0.11 -0.21 -0.00 15 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 0.00 -0.04 -0.56 0.01 0.05 0.37 -0.01 -0.04 -0.29 17 1 0.00 0.03 0.34 -0.01 0.05 0.52 0.02 -0.07 -0.50 18 1 -0.09 0.02 -0.03 -0.01 -0.05 0.10 0.02 0.12 -0.15 19 1 -0.05 0.12 -0.06 0.06 -0.07 -0.06 -0.07 0.06 -0.04 20 1 -0.01 -0.07 0.11 -0.08 -0.09 -0.03 0.09 0.09 -0.07 31 32 33 A" A' A' Frequencies -- 1414.2286 1418.1108 1418.7445 Red. masses -- 1.2234 1.2966 1.2189 Frc consts -- 1.4416 1.5363 1.4455 IR Inten -- 12.4704 6.2370 4.0477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.09 -0.00 0.00 -0.04 0.00 -0.04 0.08 2 6 -0.00 -0.00 0.01 -0.00 -0.01 0.05 0.00 0.00 -0.02 3 6 0.00 0.00 -0.00 0.03 0.04 -0.00 -0.00 -0.01 -0.00 4 6 0.00 0.00 0.01 -0.00 -0.01 -0.05 0.00 0.00 0.02 5 6 0.00 -0.04 -0.09 -0.00 0.00 0.04 0.00 -0.04 -0.08 6 1 -0.03 0.32 0.26 -0.01 -0.10 -0.07 -0.04 0.28 0.23 7 1 0.12 0.05 0.40 -0.01 0.03 -0.12 0.11 0.04 0.36 8 1 -0.14 0.08 0.34 0.01 0.02 -0.14 -0.13 0.08 0.31 9 1 -0.01 -0.00 -0.02 0.04 0.03 0.13 0.01 0.03 -0.05 10 1 0.01 0.00 -0.03 -0.03 -0.00 0.26 -0.01 0.03 -0.06 11 6 -0.00 -0.00 0.00 -0.10 -0.08 -0.00 -0.04 -0.02 -0.00 12 1 0.01 0.01 -0.00 0.41 0.16 -0.14 0.21 0.03 -0.02 13 1 -0.01 -0.01 -0.00 0.41 0.16 0.14 0.21 0.03 0.02 14 1 0.00 0.00 0.01 0.21 0.47 0.00 0.11 0.24 0.00 15 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 0.01 0.00 -0.02 0.04 0.03 -0.13 0.01 0.03 0.05 17 1 -0.01 -0.00 -0.03 -0.03 -0.00 -0.26 -0.01 0.03 0.06 18 1 0.03 -0.32 0.26 -0.01 -0.10 0.07 -0.04 0.28 -0.23 19 1 0.14 -0.08 0.34 0.01 0.02 0.14 -0.13 0.08 -0.31 20 1 -0.12 -0.05 0.40 -0.01 0.03 0.12 0.11 0.04 -0.36 34 35 36 A" A' A" Frequencies -- 1468.7018 1481.5948 1487.0525 Red. masses -- 1.0762 1.0681 1.0533 Frc consts -- 1.3678 1.3814 1.3723 IR Inten -- 0.4125 2.4262 3.6279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 2 6 -0.00 0.05 -0.02 0.00 -0.04 0.01 0.00 0.02 0.01 3 6 0.00 -0.00 0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.03 4 6 0.00 -0.05 -0.02 0.00 -0.04 -0.01 -0.00 -0.02 0.01 5 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 6 1 0.01 0.04 0.04 0.13 0.05 0.05 0.12 -0.00 0.00 7 1 -0.04 -0.05 0.01 -0.06 -0.06 -0.09 0.01 0.02 -0.07 8 1 0.04 -0.06 0.01 0.08 -0.14 0.08 0.01 -0.04 0.08 9 1 0.28 0.36 0.05 0.26 0.33 0.06 0.10 0.13 -0.01 10 1 -0.30 0.35 0.07 -0.28 0.33 0.02 -0.11 0.12 -0.02 11 6 0.00 0.00 0.02 0.00 0.03 -0.00 0.00 0.00 -0.04 12 1 -0.17 0.02 -0.02 0.02 -0.19 0.15 0.45 -0.07 0.04 13 1 0.17 -0.02 -0.02 0.02 -0.19 -0.15 -0.45 0.07 0.04 14 1 -0.00 -0.00 -0.24 0.03 0.07 0.00 -0.00 -0.00 0.64 15 35 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.28 -0.36 0.05 0.26 0.33 -0.06 -0.10 -0.13 -0.01 17 1 0.30 -0.35 0.07 -0.28 0.33 -0.02 0.11 -0.12 -0.02 18 1 -0.01 -0.04 0.04 0.13 0.05 -0.05 -0.12 0.00 0.00 19 1 -0.04 0.06 0.01 0.08 -0.14 -0.08 -0.01 0.04 0.08 20 1 0.04 0.05 0.01 -0.06 -0.06 0.09 -0.01 -0.02 -0.07 37 38 39 A' A" A' Frequencies -- 1496.7228 1501.3834 1508.5588 Red. masses -- 1.0462 1.0402 1.0537 Frc consts -- 1.3808 1.3815 1.4128 IR Inten -- 13.9795 0.9881 11.6859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.03 0.00 -0.01 -0.02 -0.03 -0.00 2 6 -0.01 0.02 -0.01 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 3 6 -0.01 0.02 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 4 6 -0.01 0.02 0.01 -0.01 0.01 -0.00 -0.01 -0.02 0.01 5 6 -0.02 0.00 -0.00 -0.03 -0.00 -0.01 -0.02 -0.03 0.00 6 1 0.37 -0.00 0.01 0.48 0.01 0.03 0.19 -0.16 -0.13 7 1 0.02 0.10 -0.24 0.05 0.14 -0.29 0.26 0.36 -0.12 8 1 0.03 -0.12 0.24 0.02 -0.14 0.34 -0.21 0.25 0.13 9 1 -0.13 -0.15 0.03 -0.03 -0.02 0.03 0.08 0.11 -0.03 10 1 0.14 -0.17 -0.06 0.03 -0.05 -0.02 -0.09 0.08 -0.04 11 6 -0.02 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 12 1 0.10 -0.24 0.19 -0.10 0.02 -0.02 -0.06 0.16 -0.12 13 1 0.10 -0.24 -0.19 0.10 -0.02 -0.02 -0.06 0.16 0.12 14 1 0.09 0.20 -0.00 -0.00 -0.00 -0.15 -0.05 -0.12 0.00 15 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 -0.13 -0.15 -0.03 0.03 0.02 0.03 0.08 0.11 0.03 17 1 0.14 -0.17 0.06 -0.03 0.05 -0.02 -0.09 0.08 0.04 18 1 0.37 -0.00 -0.01 -0.48 -0.01 0.03 0.19 -0.16 0.13 19 1 0.03 -0.12 -0.24 -0.02 0.14 0.34 -0.21 0.25 -0.13 20 1 0.02 0.10 0.24 -0.05 -0.14 -0.29 0.26 0.36 0.12 40 41 42 A" A' A" Frequencies -- 1509.0704 1517.2863 2989.4940 Red. masses -- 1.0522 1.0476 1.0695 Frc consts -- 1.4118 1.4209 5.6316 IR Inten -- 4.8953 3.4681 2.9904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 -0.02 0.01 0.01 -0.00 0.00 0.00 2 6 0.00 0.02 0.02 -0.01 0.01 0.01 0.03 -0.04 0.00 3 6 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.02 0.02 -0.01 0.01 -0.01 -0.03 0.04 0.00 5 6 -0.00 -0.03 0.01 -0.02 0.01 -0.01 0.00 -0.00 0.00 6 1 0.01 -0.21 -0.17 0.23 0.13 0.12 0.00 0.03 -0.03 7 1 0.28 0.36 -0.02 -0.11 -0.11 -0.11 -0.03 0.02 0.00 8 1 -0.25 0.37 -0.02 0.13 -0.26 0.19 -0.02 -0.01 -0.00 9 1 0.05 0.06 -0.04 0.00 0.02 0.02 0.56 -0.38 -0.05 10 1 -0.05 0.05 -0.05 -0.00 -0.00 0.04 -0.14 -0.10 -0.01 11 6 0.00 -0.00 0.00 0.01 -0.04 -0.00 0.00 -0.00 -0.00 12 1 -0.03 0.01 -0.00 -0.08 0.38 -0.29 -0.00 0.00 0.00 13 1 0.03 -0.01 -0.00 -0.08 0.38 0.29 0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.04 -0.09 -0.19 0.00 -0.00 0.00 -0.00 15 35 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 -0.05 -0.06 -0.04 0.00 0.02 -0.02 -0.56 0.38 -0.05 17 1 0.05 -0.05 -0.05 -0.00 -0.00 -0.04 0.14 0.10 -0.01 18 1 -0.01 0.21 -0.17 0.23 0.13 -0.12 -0.00 -0.03 -0.03 19 1 0.25 -0.37 -0.02 0.13 -0.26 -0.19 0.02 0.01 -0.00 20 1 -0.28 -0.36 -0.02 -0.11 -0.11 0.11 0.03 -0.02 0.00 43 44 45 A' A' A" Frequencies -- 2999.9665 3016.8609 3036.3001 Red. masses -- 1.0674 1.0521 1.0358 Frc consts -- 5.6597 5.6416 5.6259 IR Inten -- 41.3113 35.6085 47.1727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 2 6 -0.03 0.04 -0.00 -0.01 0.01 -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 -0.03 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.03 6 1 0.00 0.03 -0.03 0.00 0.02 -0.02 -0.02 -0.31 0.31 7 1 -0.03 0.02 0.00 -0.00 0.00 -0.00 -0.29 0.21 0.03 8 1 -0.01 -0.01 0.00 -0.03 -0.02 -0.00 0.35 0.23 0.05 9 1 0.54 -0.37 -0.04 0.14 -0.10 -0.01 0.01 -0.01 -0.00 10 1 -0.15 -0.10 -0.01 -0.04 -0.03 -0.00 -0.03 -0.02 -0.00 11 6 0.02 -0.00 0.00 -0.06 0.01 -0.00 0.00 0.00 0.00 12 1 0.01 -0.04 -0.05 -0.03 0.16 0.22 0.00 -0.01 -0.01 13 1 0.01 -0.04 0.05 -0.03 0.16 -0.22 -0.00 0.01 -0.01 14 1 -0.21 0.12 0.00 0.77 -0.42 -0.00 -0.00 0.00 0.00 15 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.54 -0.37 0.04 0.14 -0.10 0.01 -0.01 0.01 -0.00 17 1 -0.15 -0.10 0.01 -0.04 -0.03 0.00 0.03 0.02 -0.00 18 1 0.00 0.03 0.03 0.00 0.02 0.02 0.02 0.31 0.31 19 1 -0.01 -0.01 -0.00 -0.03 -0.02 0.00 -0.35 -0.23 0.05 20 1 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.29 -0.21 0.03 46 47 48 A' A" A' Frequencies -- 3036.9906 3053.2206 3060.2278 Red. masses -- 1.0360 1.0917 1.0925 Frc consts -- 5.6300 5.9964 6.0282 IR Inten -- 3.7319 2.2872 12.2713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.03 -0.01 -0.01 -0.01 0.02 0.01 0.01 2 6 0.00 0.00 -0.00 0.05 0.03 -0.00 -0.05 -0.02 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.05 -0.03 -0.00 -0.05 -0.02 -0.00 5 6 -0.00 -0.01 -0.03 0.01 0.01 -0.01 0.02 0.01 -0.01 6 1 -0.02 -0.31 0.31 0.00 -0.07 0.07 0.00 -0.09 0.09 7 1 -0.29 0.21 0.03 -0.05 0.04 0.00 -0.06 0.05 0.00 8 1 0.35 0.23 0.05 -0.10 -0.06 -0.02 -0.12 -0.08 -0.02 9 1 0.01 -0.01 -0.00 0.12 -0.10 -0.01 0.14 -0.11 -0.01 10 1 -0.03 -0.02 -0.00 0.52 0.41 0.04 0.51 0.40 0.03 11 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.02 0.02 13 1 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 0.02 -0.02 14 1 0.05 -0.03 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 15 35 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.01 -0.01 0.00 -0.12 0.10 -0.01 0.14 -0.11 0.01 17 1 -0.03 -0.02 0.00 -0.52 -0.41 0.04 0.51 0.40 -0.03 18 1 -0.02 -0.31 -0.31 -0.00 0.07 0.07 0.00 -0.09 -0.09 19 1 0.35 0.23 -0.05 0.10 0.06 -0.02 -0.12 -0.08 0.02 20 1 -0.29 0.21 -0.03 0.05 -0.04 0.00 -0.06 0.05 -0.00 49 50 51 A" A' A' Frequencies -- 3091.1229 3091.7173 3103.7232 Red. masses -- 1.1008 1.0994 1.0859 Frc consts -- 6.1971 6.1918 6.1632 IR Inten -- 10.7075 45.3700 26.5125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.02 0.02 0.05 0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.01 0.00 0.01 0.01 -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 0.01 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 5 6 0.02 0.05 -0.02 0.02 0.05 -0.02 0.02 -0.02 0.01 6 1 -0.01 -0.35 0.37 -0.01 -0.34 0.36 0.01 0.10 -0.11 7 1 0.11 -0.07 -0.02 0.12 -0.07 -0.02 -0.22 0.16 0.03 8 1 -0.36 -0.23 -0.06 -0.34 -0.22 -0.06 -0.02 -0.02 -0.00 9 1 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.03 0.03 0.00 10 1 -0.11 -0.09 -0.01 -0.14 -0.11 -0.01 -0.02 -0.02 -0.00 11 6 -0.00 -0.00 -0.01 0.01 -0.02 0.00 0.03 -0.07 0.00 12 1 -0.00 0.03 0.05 -0.01 0.08 0.12 -0.02 0.33 0.48 13 1 0.00 -0.03 0.05 -0.01 0.08 -0.12 -0.02 0.33 -0.48 14 1 0.00 -0.00 -0.00 -0.08 0.04 0.00 -0.30 0.16 0.00 15 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 0.01 -0.01 0.00 -0.02 0.01 -0.00 -0.03 0.03 -0.00 17 1 0.11 0.09 -0.01 -0.14 -0.11 0.01 -0.02 -0.02 0.00 18 1 0.01 0.35 0.37 -0.01 -0.34 -0.36 0.01 0.10 0.11 19 1 0.36 0.23 -0.06 -0.34 -0.22 0.06 -0.02 -0.02 0.00 20 1 -0.11 0.07 -0.02 0.12 -0.07 0.02 -0.22 0.16 -0.03 52 53 54 A" A' A" Frequencies -- 3106.7247 3109.0516 3133.6231 Red. masses -- 1.1021 1.0988 1.1026 Frc consts -- 6.2674 6.2576 6.3792 IR Inten -- 0.7021 30.1404 11.8608 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.01 -0.06 0.02 0.01 0.01 0.00 0.00 2 6 0.01 0.00 0.00 -0.01 -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 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.06 0.02 -0.01 -0.06 0.02 -0.01 -0.01 -0.00 0.00 6 1 -0.02 -0.11 0.12 -0.02 -0.07 0.07 -0.00 0.01 -0.01 7 1 0.47 -0.35 -0.06 0.41 -0.31 -0.05 0.03 -0.02 -0.00 8 1 0.27 0.19 0.04 0.29 0.20 0.04 0.06 0.04 0.01 9 1 0.05 -0.04 -0.01 0.06 -0.04 -0.01 0.00 -0.00 -0.00 10 1 0.06 0.05 0.01 0.07 0.06 0.01 0.01 0.01 0.00 11 6 0.00 -0.00 0.01 0.01 -0.03 0.00 0.00 -0.00 -0.09 12 1 0.00 -0.04 -0.05 -0.01 0.15 0.22 -0.04 0.41 0.56 13 1 -0.00 0.04 -0.05 -0.01 0.15 -0.22 0.04 -0.41 0.56 14 1 -0.00 0.00 0.00 -0.11 0.06 0.00 -0.00 0.00 -0.02 15 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 16 1 -0.05 0.04 -0.01 0.06 -0.04 0.01 -0.00 0.00 -0.00 17 1 -0.06 -0.05 0.01 0.07 0.06 -0.01 -0.01 -0.01 0.00 18 1 0.02 0.11 0.12 -0.02 -0.07 -0.07 0.00 -0.01 -0.01 19 1 -0.27 -0.19 0.04 0.29 0.20 -0.04 -0.06 -0.04 0.01 20 1 -0.47 0.35 -0.06 0.41 -0.31 0.05 -0.03 0.02 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 35 and mass 78.91834 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 164.02006 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1047.589868 1155.738692 1769.933628 X 0.000000 0.846025 0.533143 Y 0.000000 -0.533143 0.846025 Z 1.000000 0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08268 0.07494 0.04894 Rotational constants (GHZ): 1.72276 1.56155 1.01967 Zero-point vibrational energy 467490.5 (Joules/Mol) 111.73292 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.70 147.29 250.32 275.72 328.86 (Kelvin) 343.08 406.99 422.17 453.66 477.68 582.84 697.24 740.16 1098.48 1117.47 1172.60 1270.00 1394.49 1448.40 1465.85 1517.52 1565.87 1579.46 1669.55 1708.27 1768.23 1863.55 1930.33 1975.05 1990.42 2034.76 2040.35 2041.26 2113.13 2131.68 2139.54 2153.45 2160.16 2170.48 2171.22 2183.04 4301.22 4316.28 4340.59 4368.56 4369.55 4392.90 4402.99 4447.44 4448.29 4465.57 4469.88 4473.23 4508.58 Zero-point correction= 0.178058 (Hartree/Particle) Thermal correction to Energy= 0.187605 Thermal correction to Enthalpy= 0.188549 Thermal correction to Gibbs Free Energy= 0.143430 Sum of electronic and zero-point Energies= -2810.522276 Sum of electronic and thermal Energies= -2810.512729 Sum of electronic and thermal Enthalpies= -2810.511784 Sum of electronic and thermal Free Energies= -2810.556903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 117.724 34.405 94.961 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.193 Rotational 0.889 2.981 29.151 Vibrational 115.946 28.443 24.617 Vibration 1 0.604 1.948 3.416 Vibration 2 0.604 1.947 3.409 Vibration 3 0.627 1.874 2.392 Vibration 4 0.634 1.851 2.212 Vibration 5 0.651 1.797 1.890 Vibration 6 0.656 1.782 1.814 Vibration 7 0.682 1.705 1.516 Vibration 8 0.688 1.686 1.454 Vibration 9 0.703 1.644 1.334 Vibration 10 0.714 1.612 1.250 Vibration 11 0.770 1.459 0.944 Vibration 12 0.841 1.284 0.698 Vibration 13 0.869 1.218 0.623 Q Log10(Q) Ln(Q) Total Bot 0.106347D-65 -65.973273 -151.909074 Total V=0 0.846313D+16 15.927531 36.674496 Vib (Bot) 0.245798D-79 -79.609422 -183.307468 Vib (Bot) 1 0.201202D+01 0.303632 0.699138 Vib (Bot) 2 0.200384D+01 0.301864 0.695067 Vib (Bot) 3 0.115678D+01 0.063249 0.145637 Vib (Bot) 4 0.104375D+01 0.018596 0.042820 Vib (Bot) 5 0.862247D+00 -0.064368 -0.148213 Vib (Bot) 6 0.822878D+00 -0.084664 -0.194947 Vib (Bot) 7 0.678638D+00 -0.168362 -0.387668 Vib (Bot) 8 0.650516D+00 -0.186742 -0.429990 Vib (Bot) 9 0.597851D+00 -0.223407 -0.514414 Vib (Bot) 10 0.562094D+00 -0.250191 -0.576086 Vib (Bot) 11 0.438340D+00 -0.358189 -0.824760 Vib (Bot) 12 0.343749D+00 -0.463758 -1.067843 Vib (Bot) 13 0.315367D+00 -0.501184 -1.154019 Vib (V=0) 0.195606D+03 2.291382 5.276103 Vib (V=0) 1 0.257321D+01 0.410476 0.945155 Vib (V=0) 2 0.256528D+01 0.409135 0.942068 Vib (V=0) 3 0.176021D+01 0.245565 0.565433 Vib (V=0) 4 0.165733D+01 0.219409 0.505208 Vib (V=0) 5 0.149673D+01 0.175143 0.403283 Vib (V=0) 6 0.146288D+01 0.165207 0.380404 Vib (V=0) 7 0.134294D+01 0.128057 0.294862 Vib (V=0) 8 0.132047D+01 0.120728 0.277988 Vib (V=0) 9 0.127938D+01 0.106998 0.246372 Vib (V=0) 10 0.125230D+01 0.097707 0.224979 Vib (V=0) 11 0.116494D+01 0.066303 0.152668 Vib (V=0) 12 0.110676D+01 0.044055 0.101441 Vib (V=0) 13 0.109115D+01 0.037884 0.087231 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825656D+08 7.916799 18.229104 Rotational 0.524022D+06 5.719350 13.169289 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015539 -0.000016202 0.000002752 2 6 -0.000002704 0.000001452 0.000006491 3 6 -0.000000975 0.000011464 0.000000505 4 6 -0.000006840 0.000001458 -0.000001623 5 6 -0.000011365 -0.000016208 0.000010940 6 1 0.000005429 -0.000001945 -0.000009753 7 1 0.000001561 -0.000004585 0.000001471 8 1 0.000004575 0.000010364 -0.000002762 9 1 0.000002428 -0.000000223 -0.000001357 10 1 0.000000207 0.000006784 0.000003046 11 6 0.000005000 -0.000000908 -0.000002550 12 1 0.000003608 -0.000002239 0.000002221 13 1 0.000000320 -0.000002234 -0.000004228 14 1 0.000005393 -0.000002201 -0.000002751 15 35 -0.000007017 0.000004829 0.000003581 16 1 0.000002524 -0.000000223 -0.000001168 17 1 -0.000002340 0.000006788 -0.000001949 18 1 0.000011081 -0.000001953 0.000001333 19 1 0.000004929 0.000010363 -0.000002068 20 1 -0.000000276 -0.000004583 -0.000002133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016208 RMS 0.000006014 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011483 RMS 0.000004138 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 --- 0.00178 0.00193 0.00268 0.00420 0.00516 Eigenvalues --- 0.03021 0.03507 0.03815 0.03860 0.03933 Eigenvalues --- 0.04442 0.04474 0.04560 0.04609 0.04625 Eigenvalues --- 0.04674 0.06921 0.07276 0.07643 0.07817 Eigenvalues --- 0.10694 0.10795 0.12067 0.12113 0.12268 Eigenvalues --- 0.12661 0.14155 0.14313 0.14954 0.15042 Eigenvalues --- 0.15949 0.16174 0.19020 0.19163 0.21909 Eigenvalues --- 0.22997 0.27419 0.27465 0.29139 0.30611 Eigenvalues --- 0.31904 0.31980 0.32314 0.32786 0.33216 Eigenvalues --- 0.33279 0.33452 0.33511 0.33537 0.33900 Eigenvalues --- 0.34297 0.34483 0.34625 0.35044 Angle between quadratic step and forces= 69.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032697 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.34D-10 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88787 0.00000 0.00000 0.00001 0.00001 2.88788 R2 2.06393 -0.00001 0.00000 -0.00003 -0.00003 2.06389 R3 2.06269 0.00001 0.00000 0.00004 0.00004 2.06273 R4 2.06106 0.00000 0.00000 0.00001 0.00001 2.06107 R5 2.90061 -0.00000 0.00000 -0.00001 -0.00001 2.90061 R6 2.07499 -0.00000 0.00000 -0.00001 -0.00001 2.07498 R7 2.06499 -0.00000 0.00000 -0.00001 -0.00001 2.06498 R8 2.90061 -0.00000 0.00000 -0.00001 -0.00001 2.90061 R9 2.87611 0.00001 0.00000 0.00001 0.00001 2.87612 R10 3.87700 -0.00001 0.00000 0.00000 0.00000 3.87700 R11 2.88787 0.00000 0.00000 0.00001 0.00001 2.88788 R12 2.07499 -0.00000 0.00000 -0.00001 -0.00001 2.07498 R13 2.06499 -0.00000 0.00000 -0.00001 -0.00001 2.06498 R14 2.06393 -0.00001 0.00000 -0.00003 -0.00003 2.06389 R15 2.06106 0.00000 0.00000 0.00001 0.00001 2.06107 R16 2.06269 0.00001 0.00000 0.00004 0.00004 2.06273 R17 2.05688 0.00000 0.00000 0.00001 0.00001 2.05689 R18 2.05688 0.00000 0.00000 0.00001 0.00001 2.05689 R19 2.07181 -0.00000 0.00000 -0.00001 -0.00001 2.07181 A1 1.91462 0.00000 0.00000 0.00004 0.00004 1.91465 A2 1.95790 -0.00001 0.00000 -0.00004 -0.00004 1.95786 A3 1.94425 0.00000 0.00000 0.00001 0.00001 1.94426 A4 1.87247 0.00000 0.00000 0.00001 0.00001 1.87248 A5 1.88306 -0.00000 0.00000 -0.00002 -0.00002 1.88304 A6 1.88863 0.00000 0.00000 0.00001 0.00001 1.88864 A7 2.05481 -0.00001 0.00000 -0.00003 -0.00003 2.05478 A8 1.89977 0.00001 0.00000 0.00003 0.00003 1.89980 A9 1.91204 -0.00000 0.00000 -0.00002 -0.00002 1.91202 A10 1.84632 0.00000 0.00000 0.00002 0.00002 1.84634 A11 1.88753 0.00000 0.00000 0.00000 0.00000 1.88753 A12 1.85249 -0.00000 0.00000 -0.00000 -0.00000 1.85249 A13 1.91113 -0.00000 0.00000 0.00002 0.00002 1.91115 A14 1.97478 0.00000 0.00000 0.00004 0.00004 1.97482 A15 1.86798 -0.00000 0.00000 -0.00005 -0.00005 1.86793 A16 1.97478 0.00000 0.00000 0.00004 0.00004 1.97482 A17 1.86798 -0.00000 0.00000 -0.00005 -0.00005 1.86793 A18 1.86023 -0.00000 0.00000 -0.00002 -0.00002 1.86021 A19 2.05481 -0.00001 0.00000 -0.00003 -0.00003 2.05478 A20 1.84632 0.00000 0.00000 0.00002 0.00002 1.84634 A21 1.88753 0.00000 0.00000 0.00000 0.00000 1.88753 A22 1.89977 0.00001 0.00000 0.00003 0.00003 1.89980 A23 1.91204 -0.00000 0.00000 -0.00002 -0.00002 1.91202 A24 1.85249 -0.00000 0.00000 -0.00000 -0.00000 1.85249 A25 1.91462 0.00000 0.00000 0.00004 0.00004 1.91465 A26 1.94425 0.00000 0.00000 0.00001 0.00001 1.94426 A27 1.95790 -0.00001 0.00000 -0.00004 -0.00004 1.95786 A28 1.88306 -0.00000 0.00000 -0.00002 -0.00002 1.88304 A29 1.87247 0.00000 0.00000 0.00001 0.00001 1.87248 A30 1.88863 0.00000 0.00000 0.00001 0.00001 1.88864 A31 1.95025 -0.00000 0.00000 -0.00001 -0.00001 1.95024 A32 1.95025 -0.00000 0.00000 -0.00001 -0.00001 1.95024 A33 1.89969 0.00000 0.00000 0.00001 0.00001 1.89970 A34 1.88442 0.00000 0.00000 0.00003 0.00003 1.88445 A35 1.88867 -0.00000 0.00000 -0.00001 -0.00001 1.88865 A36 1.88867 -0.00000 0.00000 -0.00001 -0.00001 1.88865 D1 3.10735 -0.00000 0.00000 -0.00039 -0.00039 3.10697 D2 -1.07653 -0.00000 0.00000 -0.00035 -0.00035 -1.07688 D3 0.94203 -0.00000 0.00000 -0.00035 -0.00035 0.94168 D4 -1.09664 -0.00000 0.00000 -0.00038 -0.00038 -1.09702 D5 1.00266 -0.00000 0.00000 -0.00034 -0.00034 1.00232 D6 3.02122 -0.00000 0.00000 -0.00034 -0.00034 3.02088 D7 1.02359 -0.00000 0.00000 -0.00038 -0.00038 1.02320 D8 3.12289 -0.00000 0.00000 -0.00035 -0.00035 3.12254 D9 -1.14174 -0.00000 0.00000 -0.00035 -0.00035 -1.14209 D10 -3.14095 0.00001 0.00000 0.00039 0.00039 -3.14056 D11 0.92181 0.00000 0.00000 0.00029 0.00029 0.92209 D12 -1.12197 0.00000 0.00000 0.00032 0.00032 -1.12165 D13 1.01527 0.00001 0.00000 0.00035 0.00035 1.01562 D14 -1.20515 -0.00000 0.00000 0.00025 0.00025 -1.20491 D15 3.03425 -0.00000 0.00000 0.00028 0.00028 3.03453 D16 -0.96341 0.00001 0.00000 0.00034 0.00034 -0.96306 D17 3.09935 -0.00000 0.00000 0.00024 0.00024 3.09959 D18 1.05557 -0.00000 0.00000 0.00027 0.00027 1.05584 D19 3.14095 -0.00001 0.00000 -0.00039 -0.00039 3.14056 D20 -1.01527 -0.00001 0.00000 -0.00035 -0.00035 -1.01562 D21 0.96341 -0.00001 0.00000 -0.00034 -0.00034 0.96306 D22 -0.92181 -0.00000 0.00000 -0.00029 -0.00029 -0.92209 D23 1.20515 0.00000 0.00000 -0.00025 -0.00025 1.20491 D24 -3.09935 0.00000 0.00000 -0.00024 -0.00024 -3.09959 D25 1.12197 -0.00000 0.00000 -0.00032 -0.00032 1.12165 D26 -3.03425 0.00000 0.00000 -0.00028 -0.00028 -3.03453 D27 -1.05557 0.00000 0.00000 -0.00027 -0.00027 -1.05584 D28 -3.10516 0.00000 0.00000 0.00003 0.00003 -3.10512 D29 -0.99149 0.00000 0.00000 0.00006 0.00006 -0.99143 D30 1.09327 0.00000 0.00000 0.00005 0.00005 1.09332 D31 0.99149 -0.00000 0.00000 -0.00006 -0.00006 0.99143 D32 3.10516 -0.00000 0.00000 -0.00003 -0.00003 3.10512 D33 -1.09327 -0.00000 0.00000 -0.00005 -0.00005 -1.09332 D34 -1.05683 -0.00000 0.00000 -0.00001 -0.00001 -1.05685 D35 1.05683 0.00000 0.00000 0.00001 0.00001 1.05685 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 -3.10735 0.00000 0.00000 0.00039 0.00039 -3.10697 D38 -1.02359 0.00000 0.00000 0.00038 0.00038 -1.02320 D39 1.09664 0.00000 0.00000 0.00038 0.00038 1.09702 D40 1.07653 0.00000 0.00000 0.00035 0.00035 1.07688 D41 -3.12289 0.00000 0.00000 0.00035 0.00035 -3.12254 D42 -1.00266 0.00000 0.00000 0.00034 0.00034 -1.00232 D43 -0.94203 0.00000 0.00000 0.00035 0.00035 -0.94168 D44 1.14174 0.00000 0.00000 0.00035 0.00035 1.14209 D45 -3.02122 0.00000 0.00000 0.00034 0.00034 -3.02088 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-1.468026D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5282 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5349 -DE/DX = 0.0 ! ! R6 R(2,16) 1.098 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5349 -DE/DX = 0.0 ! ! R9 R(3,11) 1.522 -DE/DX = 0.0 ! ! R10 R(3,15) 2.0516 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5282 -DE/DX = 0.0 ! ! R12 R(4,9) 1.098 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0927 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0907 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0915 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,18) 109.6996 -DE/DX = 0.0 ! ! A2 A(2,1,19) 112.1794 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.3974 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.2848 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.8915 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.2103 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.7321 -DE/DX = 0.0 ! ! A8 A(1,2,16) 108.8488 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.552 -DE/DX = 0.0 ! ! A10 A(3,2,16) 105.7864 -DE/DX = 0.0 ! ! A11 A(3,2,17) 108.1473 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.14 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.4998 -DE/DX = 0.0 ! ! A14 A(2,3,11) 113.1466 -DE/DX = 0.0 ! ! A15 A(2,3,15) 107.0271 -DE/DX = 0.0 ! ! A16 A(4,3,11) 113.1466 -DE/DX = 0.0 ! ! A17 A(4,3,15) 107.0271 -DE/DX = 0.0 ! ! A18 A(11,3,15) 106.5832 -DE/DX = 0.0 ! ! A19 A(3,4,5) 117.7321 -DE/DX = 0.0 ! ! A20 A(3,4,9) 105.7864 -DE/DX = 0.0 ! ! A21 A(3,4,10) 108.1473 -DE/DX = 0.0 ! ! A22 A(5,4,9) 108.8488 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.552 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.14 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.6996 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.3974 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.1794 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.8915 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.2848 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.2103 -DE/DX = 0.0 ! ! A31 A(3,11,12) 111.741 -DE/DX = 0.0 ! ! A32 A(3,11,13) 111.741 -DE/DX = 0.0 ! ! A33 A(3,11,14) 108.8444 -DE/DX = 0.0 ! ! A34 A(12,11,13) 107.9694 -DE/DX = 0.0 ! ! A35 A(12,11,14) 108.2126 -DE/DX = 0.0 ! ! A36 A(13,11,14) 108.2126 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 178.0383 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -61.6805 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 53.9743 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -62.833 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 57.4482 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 173.1031 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 58.6473 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) 178.9285 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -65.4167 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.9632 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 52.8158 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) -64.2841 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 58.1708 -DE/DX = 0.0 ! ! D14 D(16,2,3,11) -69.0503 -DE/DX = 0.0 ! ! D15 D(16,2,3,15) 173.8499 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) -55.1992 -DE/DX = 0.0 ! ! D17 D(17,2,3,11) 177.5797 -DE/DX = 0.0 ! ! D18 D(17,2,3,15) 60.4799 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.9632 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -58.1708 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 55.1992 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) -52.8158 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 69.0503 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -177.5797 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) 64.2841 -DE/DX = 0.0 ! ! D26 D(15,3,4,9) -173.8499 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -60.4799 -DE/DX = 0.0 ! ! D28 D(2,3,11,12) -177.9124 -DE/DX = 0.0 ! ! D29 D(2,3,11,13) -56.8084 -DE/DX = 0.0 ! ! D30 D(2,3,11,14) 62.6396 -DE/DX = 0.0 ! ! D31 D(4,3,11,12) 56.8084 -DE/DX = 0.0 ! ! D32 D(4,3,11,13) 177.9124 -DE/DX = 0.0 ! ! D33 D(4,3,11,14) -62.6396 -DE/DX = 0.0 ! ! D34 D(15,3,11,12) -60.552 -DE/DX = 0.0 ! ! D35 D(15,3,11,13) 60.552 -DE/DX = 0.0 ! ! D36 D(15,3,11,14) 180.0 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -178.0383 -DE/DX = 0.0 ! ! D38 D(3,4,5,7) -58.6473 -DE/DX = 0.0 ! ! D39 D(3,4,5,8) 62.833 -DE/DX = 0.0 ! ! D40 D(9,4,5,6) 61.6805 -DE/DX = 0.0 ! ! D41 D(9,4,5,7) -178.9285 -DE/DX = 0.0 ! ! D42 D(9,4,5,8) -57.4482 -DE/DX = 0.0 ! ! D43 D(10,4,5,6) -53.9743 -DE/DX = 0.0 ! ! D44 D(10,4,5,7) 65.4167 -DE/DX = 0.0 ! ! D45 D(10,4,5,8) -173.1031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.100098D+01 0.254425D+01 0.848670D+01 x -0.469396D+00 -0.119309D+01 -0.397970D+01 y 0.850916D+00 0.216281D+01 0.721437D+01 z 0.239954D+00 0.609902D+00 0.203441D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.962961D+02 0.142696D+02 0.158771D+02 aniso 0.166213D+02 0.246302D+01 0.274048D+01 xx 0.922520D+02 0.136703D+02 0.152103D+02 yx -0.673326D+01 -0.997766D+00 -0.111016D+01 yy 0.975445D+02 0.144546D+02 0.160829D+02 zx 0.470353D+01 0.696991D+00 0.775507D+00 zy 0.342997D+01 0.508270D+00 0.565526D+00 zz 0.990918D+02 0.146839D+02 0.163380D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00049645 0.00062284 0.00069418 6 1.35426898 -2.45475121 0.69222324 6 4.09911114 -2.77692940 -0.18846009 6 5.10260977 -5.35199206 0.69222324 6 7.81989756 -6.04330157 0.00069418 1 8.25148127 -7.94090775 0.68816903 1 8.10292713 -6.02984677 -2.04079428 1 9.19079440 -4.75723083 0.85001138 1 4.91556741 -5.35398686 2.75876493 1 3.81966869 -6.81375037 -0.00169245 6 5.79540869 -0.58232370 0.57198810 1 7.71298933 -0.82192461 -0.13243875 1 5.08029763 1.21298693 -0.13243875 1 5.87304446 -0.48188147 2.63990928 35 4.04731539 -2.84394078 -4.06453881 1 1.39947450 -2.63625957 2.75876493 1 0.26299794 -4.06465887 -0.00169245 1 -1.94462740 -0.05993206 0.68816903 1 0.89958472 1.65137308 0.85001138 1 -0.05780834 0.27790847 -2.04079428 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.100098D+01 0.254425D+01 0.848670D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.100098D+01 0.254425D+01 0.848670D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.962961D+02 0.142696D+02 0.158771D+02 aniso 0.166213D+02 0.246302D+01 0.274048D+01 xx 0.954044D+02 0.141375D+02 0.157301D+02 yx -0.786979D+01 -0.116618D+01 -0.129755D+01 yy 0.913057D+02 0.135301D+02 0.150543D+02 zx 0.471894D-01 0.699274D-02 0.778047D-02 zy 0.610518D-01 0.904694D-02 0.100661D-01 zz 0.102178D+03 0.151413D+02 0.168469D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H13Br1\ESSELMAN\11-Se p-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C6H13Br 3-bromo-3-methylpentane Cs\\0,1\C,0.0001498319, 0.0005342191,-0.0000689262\C,0.0000618837,0.0000224802,1.5281242433\C, 1.3586459816,-0.0002026903,2.2424673383\C,1.1387750473,-0.0016437615,3 .7615761411\C,2.375615533,-0.0029417222,4.6591275664\H,2.070001549,-0. 0390848277,5.7070578917\H,3.0077054754,-0.8701615934,4.4643392507\H,2. 980460516,0.8962444305,4.528523687\H,0.5442025865,0.8957084641,3.97820 651\H,0.5037610048,-0.8547347586,4.0127511793\C,2.2817884494,1.1149056 376,1.7726401434\H,3.2505684856,1.0714300288,2.2669106542\H,2.45077976 34,1.0726003334,0.6982191728\H,1.8195217475,2.0805249861,2.0090446679\ Br,2.2865429502,-1.767433214,1.7680657508\H,-0.5239557023,0.8972714652 ,1.8831396984\H,-0.5767244754,-0.8531537196,1.8935060321\H,-1.02748713 29,-0.0345523738,-0.3683017297\H,0.4616634958,0.8999301038,-0.41180032 48\H,0.5285453785,-0.8665339195,-0.3982415992\\Version=ES64L-G16RevC.0 1\State=1-A'\HF=-2810.7003337\RMSD=5.355e-09\RMSF=6.014e-06\ZeroPoint= 0.1780577\Thermal=0.187605\ETot=-2810.5127286\HTot=-2810.5117845\GTot= -2810.5569034\Dipole=-0.4693959,0.8509164,0.2399538\DipoleDeriv=0.0526 613,0.0272139,-0.0558104,0.0081321,0.0967706,-0.0183265,-0.0059256,-0. 0227931,-0.0258912,0.0275562,-0.0082934,0.0000934,0.0662148,-0.0204259 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Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 28 minutes 32.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 48.2 seconds. File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 11 07:14:55 2025.