Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395876/Gau-1040583.inp" -scrdir="/scratch/webmo-1704971/395876/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1040584. 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 3-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) EmpiricalDispers ion=GD3BJ SCRF=(PCM,Solvent=Water) freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=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=1,70=2201,71=1,72=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=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=1,70=2205,71=1,72=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; --------------------- C5H11BrCl(-1) (water) --------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 0. 0. C 0.9001 -0.74288 -0.98138 C 2.01912 -1.51782 -0.28871 C 2.91932 -2.26364 -1.27211 H 3.39405 -1.57021 -1.97176 H 3.71091 -2.80987 -0.75414 H 2.3444 -2.98487 -1.8595 H 1.57948 -2.22922 0.41896 H 2.62183 -0.82462 0.30823 H 1.33273 -0.022 -1.68284 H 0.28876 -1.43189 -1.57292 C -1.09627 0.77363 -0.65155 H -1.19446 0.82129 -1.71864 H -1.81045 1.31551 -0.05962 H -0.44835 -0.69608 0.7132 H 0.5875 0.70018 0.6 Br -2.9083 -1.07117 -0.8637 Cl 0.04671 2.94484 -0.9671 Add virtual bond connecting atoms Cl18 and C12 Dist= 4.67D+00. Add virtual bond connecting atoms Cl18 and H13 Dist= 4.86D+00. Add virtual bond connecting atoms Cl18 and H14 Dist= 4.97D+00. Add virtual bond connecting atoms Br17 and C12 Dist= 4.90D+00. Add virtual bond connecting atoms Br17 and H13 Dist= 5.09D+00. Add virtual bond connecting atoms Br17 and H14 Dist= 5.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5248 estimate D2E/DX2 ! ! R2 R(1,12) 1.4916 estimate D2E/DX2 ! ! R3 R(1,15) 1.0928 estimate D2E/DX2 ! ! R4 R(1,16) 1.0933 estimate D2E/DX2 ! ! R5 R(2,3) 1.5273 estimate D2E/DX2 ! ! R6 R(2,10) 1.0949 estimate D2E/DX2 ! ! R7 R(2,11) 1.0947 estimate D2E/DX2 ! ! R8 R(3,4) 1.5276 estimate D2E/DX2 ! ! R9 R(3,8) 1.0955 estimate D2E/DX2 ! ! R10 R(3,9) 1.0955 estimate D2E/DX2 ! ! R11 R(4,5) 1.0935 estimate D2E/DX2 ! ! R12 R(4,6) 1.0924 estimate D2E/DX2 ! ! R13 R(4,7) 1.0935 estimate D2E/DX2 ! ! R14 R(12,13) 1.0727 estimate D2E/DX2 ! ! R15 R(12,14) 1.0743 estimate D2E/DX2 ! ! R16 R(12,17) 2.5946 estimate D2E/DX2 ! ! R17 R(12,18) 2.4739 estimate D2E/DX2 ! ! R18 R(13,17) 2.6925 estimate D2E/DX2 ! ! R19 R(13,18) 2.5719 estimate D2E/DX2 ! ! R20 R(14,17) 2.7474 estimate D2E/DX2 ! ! R21 R(14,18) 2.632 estimate D2E/DX2 ! ! A1 A(2,1,12) 113.9159 estimate D2E/DX2 ! ! A2 A(2,1,15) 110.6032 estimate D2E/DX2 ! ! A3 A(2,1,16) 110.365 estimate D2E/DX2 ! ! A4 A(12,1,15) 108.2953 estimate D2E/DX2 ! ! A5 A(12,1,16) 107.6071 estimate D2E/DX2 ! ! A6 A(15,1,16) 105.6776 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.8179 estimate D2E/DX2 ! ! A8 A(1,2,10) 108.9532 estimate D2E/DX2 ! ! A9 A(1,2,11) 108.9512 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.5791 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.566 estimate D2E/DX2 ! ! A12 A(10,2,11) 106.79 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.8002 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.1732 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.2186 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.5897 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.6032 estimate D2E/DX2 ! ! A18 A(8,3,9) 106.2423 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.9841 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.4631 estimate D2E/DX2 ! ! A21 A(3,4,7) 110.9768 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.8113 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.6275 estimate D2E/DX2 ! ! A24 A(6,4,7) 107.812 estimate D2E/DX2 ! ! A25 A(1,12,13) 121.6596 estimate D2E/DX2 ! ! A26 A(1,12,14) 120.634 estimate D2E/DX2 ! ! A27 A(1,12,17) 100.3835 estimate D2E/DX2 ! ! A28 A(1,12,18) 99.8664 estimate D2E/DX2 ! ! A29 A(13,12,14) 117.7017 estimate D2E/DX2 ! ! A30 A(17,12,18) 159.4348 estimate D2E/DX2 ! ! A31 A(17,13,18) 142.6289 estimate D2E/DX2 ! ! A32 A(17,14,18) 135.9582 estimate D2E/DX2 ! ! A33 A(13,17,14) 39.4653 estimate D2E/DX2 ! ! A34 A(13,18,14) 41.3316 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 179.5839 estimate D2E/DX2 ! ! D2 D(12,1,2,10) 57.6538 estimate D2E/DX2 ! ! D3 D(12,1,2,11) -58.5041 estimate D2E/DX2 ! ! D4 D(15,1,2,3) -58.1684 estimate D2E/DX2 ! ! D5 D(15,1,2,10) 179.9015 estimate D2E/DX2 ! ! D6 D(15,1,2,11) 63.7435 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 58.414 estimate D2E/DX2 ! ! D8 D(16,1,2,10) -63.5161 estimate D2E/DX2 ! ! D9 D(16,1,2,11) -179.674 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -2.5099 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 178.3003 estimate D2E/DX2 ! ! D12 D(2,1,12,17) 86.1842 estimate D2E/DX2 ! ! D13 D(2,1,12,18) -90.2097 estimate D2E/DX2 ! ! D14 D(15,1,12,13) -126.0185 estimate D2E/DX2 ! ! D15 D(15,1,12,14) 54.7917 estimate D2E/DX2 ! ! D16 D(15,1,12,17) -37.3244 estimate D2E/DX2 ! ! D17 D(15,1,12,18) 146.2817 estimate D2E/DX2 ! ! D18 D(16,1,12,13) 120.1828 estimate D2E/DX2 ! ! D19 D(16,1,12,14) -59.0071 estimate D2E/DX2 ! ! D20 D(16,1,12,17) -151.1232 estimate D2E/DX2 ! ! D21 D(16,1,12,18) 32.483 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 179.9116 estimate D2E/DX2 ! ! D23 D(1,2,3,8) 57.8232 estimate D2E/DX2 ! ! D24 D(1,2,3,9) -57.9504 estimate D2E/DX2 ! ! D25 D(10,2,3,4) -58.5117 estimate D2E/DX2 ! ! D26 D(10,2,3,8) 179.3999 estimate D2E/DX2 ! ! D27 D(10,2,3,9) 63.6263 estimate D2E/DX2 ! ! D28 D(11,2,3,4) 58.3469 estimate D2E/DX2 ! ! D29 D(11,2,3,8) -63.7415 estimate D2E/DX2 ! ! D30 D(11,2,3,9) -179.5151 estimate D2E/DX2 ! ! D31 D(2,3,4,5) 59.8253 estimate D2E/DX2 ! ! D32 D(2,3,4,6) -179.9881 estimate D2E/DX2 ! ! D33 D(2,3,4,7) -59.8055 estimate D2E/DX2 ! ! D34 D(8,3,4,5) -178.3211 estimate D2E/DX2 ! ! D35 D(8,3,4,6) -58.1345 estimate D2E/DX2 ! ! D36 D(8,3,4,7) 62.0481 estimate D2E/DX2 ! ! D37 D(9,3,4,5) -62.0961 estimate D2E/DX2 ! ! D38 D(9,3,4,6) 58.0905 estimate D2E/DX2 ! ! D39 D(9,3,4,7) 178.2731 estimate D2E/DX2 ! ! D40 D(12,13,17,18) 24.7482 estimate D2E/DX2 ! ! D41 D(18,13,17,14) 7.944 estimate D2E/DX2 ! ! D42 D(14,13,18,12) 32.8087 estimate D2E/DX2 ! ! D43 D(17,13,18,14) -7.9811 estimate D2E/DX2 ! ! D44 D(12,14,17,18) -26.4406 estimate D2E/DX2 ! ! D45 D(18,14,17,13) -6.7718 estimate D2E/DX2 ! ! D46 D(17,14,18,13) 6.8233 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 108 maximum allowed number of steps= 108. Search for a saddle point of order 1. 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 0.900096 -0.742881 -0.981384 3 6 0 2.019123 -1.517820 -0.288708 4 6 0 2.919318 -2.263640 -1.272114 5 1 0 3.394046 -1.570207 -1.971757 6 1 0 3.710910 -2.809867 -0.754143 7 1 0 2.344402 -2.984872 -1.859497 8 1 0 1.579482 -2.229216 0.418963 9 1 0 2.621831 -0.824624 0.308226 10 1 0 1.332731 -0.022003 -1.682836 11 1 0 0.288759 -1.431887 -1.572921 12 6 0 -1.096270 0.773626 -0.651545 13 1 0 -1.194462 0.821286 -1.718641 14 1 0 -1.810453 1.315510 -0.059624 15 1 0 -0.448348 -0.696079 0.713200 16 1 0 0.587495 0.700180 0.599999 17 35 0 -2.908297 -1.071171 -0.863696 18 17 0 0.046712 2.944835 -0.967100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524847 0.000000 3 C 2.542437 1.527269 0.000000 4 C 3.907014 2.544502 1.527641 0.000000 5 H 4.227638 2.808041 2.173893 1.093488 0.000000 6 H 4.715394 3.496390 2.179027 1.092372 1.766280 7 H 4.226513 2.807780 2.173805 1.093491 1.765115 8 H 2.764000 2.152145 1.095521 2.157797 3.072861 9 H 2.765684 2.152707 1.095494 2.157948 2.520026 10 H 2.146763 1.094931 2.156895 2.776848 2.594115 11 H 2.146570 1.094705 2.156559 2.775273 3.133849 12 C 1.491582 2.528649 3.884334 5.072971 5.234448 13 H 2.248328 2.716126 4.224128 5.161331 5.180513 14 H 2.238719 3.526144 4.769265 6.054022 6.250634 15 H 1.092793 2.166127 2.787022 4.211875 4.768342 16 H 1.093344 2.163543 2.785477 4.210277 4.432304 17 Br 3.217386 3.824328 4.980921 5.962372 6.418439 18 Cl 3.099922 3.785197 4.926044 5.955931 5.709605 6 7 8 9 10 6 H 0.000000 7 H 1.766289 0.000000 8 H 2.501263 2.519424 0.000000 9 H 2.501182 3.072891 1.752607 0.000000 10 H 3.780263 3.135806 3.057815 2.504058 0.000000 11 H 3.778934 2.592211 2.503857 3.057893 1.757763 12 C 5.996743 5.236762 4.162054 4.159307 2.756199 13 H 6.178851 5.199061 4.644317 4.623992 2.664418 14 H 6.927232 6.244650 4.928061 4.935649 3.781979 15 H 4.890871 4.433599 2.559136 3.099440 3.060655 16 H 4.889770 4.766073 3.098092 2.559039 2.507640 17 Br 6.844631 5.678443 4.808996 5.658313 4.445004 18 Cl 6.825562 6.421618 5.571477 4.739886 3.311835 11 12 13 14 15 11 H 0.000000 12 C 2.762522 0.000000 13 H 2.701475 1.072664 0.000000 14 H 3.774248 1.074275 1.837400 0.000000 15 H 2.512188 2.107692 2.961914 2.549329 0.000000 16 H 3.058845 2.099243 2.926795 2.562009 1.742218 17 Br 3.294584 2.594557 2.692500 2.747370 2.945954 18 Cl 4.425076 2.473890 2.571923 2.631972 4.040389 16 17 18 16 H 0.000000 17 Br 4.183378 0.000000 18 Cl 2.790470 4.987091 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646627 0.211450 0.789372 2 6 0 1.546723 -0.531431 -0.192012 3 6 0 2.665750 -1.306370 0.500664 4 6 0 3.565945 -2.052189 -0.482742 5 1 0 4.040673 -1.358756 -1.182385 6 1 0 4.357537 -2.598416 0.035229 7 1 0 2.991029 -2.773422 -1.070125 8 1 0 2.226109 -2.017766 1.208335 9 1 0 3.268458 -0.613173 1.097598 10 1 0 1.979358 0.189447 -0.893464 11 1 0 0.935386 -1.220437 -0.783549 12 6 0 -0.449643 0.985076 0.137827 13 1 0 -0.547835 1.032736 -0.929269 14 1 0 -1.163826 1.526960 0.729748 15 1 0 0.198279 -0.484629 1.502572 16 1 0 1.234122 0.911630 1.389371 17 35 0 -2.261670 -0.859721 -0.074324 18 17 0 0.693338 3.156285 -0.177728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9422838 0.6363864 0.3963778 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.9108629871 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 535.8829100937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.646627 0.211450 0.789372 2 C 2 1.9255 1.100 1.546723 -0.531431 -0.192012 3 C 3 1.9255 1.100 2.665750 -1.306370 0.500664 4 C 4 1.9255 1.100 3.565945 -2.052189 -0.482742 5 H 5 1.4430 1.100 4.040673 -1.358756 -1.182385 6 H 6 1.4430 1.100 4.357537 -2.598416 0.035229 7 H 7 1.4430 1.100 2.991029 -2.773422 -1.070125 8 H 8 1.4430 1.100 2.226109 -2.017766 1.208335 9 H 9 1.4430 1.100 3.268458 -0.613173 1.097598 10 H 10 1.4430 1.100 1.979358 0.189447 -0.893464 11 H 11 1.4430 1.100 0.935386 -1.220437 -0.783549 12 C 12 1.9255 1.100 -0.449643 0.985076 0.137827 13 H 13 1.4430 1.100 -0.547835 1.032736 -0.929269 14 H 14 1.4430 1.100 -1.163826 1.526960 0.729748 15 H 15 1.4430 1.100 0.198279 -0.484629 1.502572 16 H 16 1.4430 1.100 1.234122 0.911630 1.389371 17 Br 17 2.0945 1.100 -2.261670 -0.859721 -0.074324 18 Cl 18 1.9735 1.100 0.693338 3.156285 -0.177728 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 92. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1087 106. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 92. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 798 481. Error on total polarization charges = 0.03254 SCF Done: E(RB3LYP) = -3231.79468583 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0015 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.74658-101.46955 -62.40131 -56.21932 -56.21805 Alpha occ. eigenvalues -- -56.21805 -10.24478 -10.17548 -10.16209 -10.16181 Alpha occ. eigenvalues -- -10.15424 -9.38339 -8.61971 -7.14350 -7.14062 Alpha occ. eigenvalues -- -7.14060 -6.44515 -6.44111 -6.44108 -2.55634 Alpha occ. eigenvalues -- -2.55524 -2.55521 -2.55201 -2.55201 -0.81677 Alpha occ. eigenvalues -- -0.76736 -0.72661 -0.70036 -0.67316 -0.60559 Alpha occ. eigenvalues -- -0.58220 -0.47770 -0.47028 -0.43319 -0.42691 Alpha occ. eigenvalues -- -0.41523 -0.37396 -0.36456 -0.33701 -0.33204 Alpha occ. eigenvalues -- -0.32776 -0.29604 -0.26596 -0.26541 -0.25140 Alpha occ. eigenvalues -- -0.25089 -0.24573 Alpha virt. eigenvalues -- -0.06591 0.00339 0.01676 0.02461 0.02586 Alpha virt. eigenvalues -- 0.04178 0.04632 0.05011 0.05315 0.06351 Alpha virt. eigenvalues -- 0.06772 0.07505 0.07834 0.08174 0.08766 Alpha virt. eigenvalues -- 0.09109 0.10095 0.10398 0.10529 0.12374 Alpha virt. eigenvalues -- 0.12651 0.13310 0.14152 0.16383 0.16912 Alpha virt. eigenvalues -- 0.17857 0.18057 0.18606 0.19594 0.20453 Alpha virt. eigenvalues -- 0.20747 0.21683 0.21953 0.23499 0.23828 Alpha virt. eigenvalues -- 0.24510 0.24715 0.25649 0.27557 0.28100 Alpha virt. eigenvalues -- 0.28912 0.30327 0.31299 0.34188 0.34350 Alpha virt. eigenvalues -- 0.35756 0.37314 0.38117 0.38736 0.40640 Alpha virt. eigenvalues -- 0.41424 0.41863 0.42804 0.42951 0.43478 Alpha virt. eigenvalues -- 0.44652 0.45927 0.48293 0.48900 0.49325 Alpha virt. eigenvalues -- 0.50278 0.50733 0.51329 0.52352 0.54015 Alpha virt. eigenvalues -- 0.54340 0.55313 0.56044 0.56939 0.58370 Alpha virt. eigenvalues -- 0.59326 0.60237 0.61585 0.62429 0.63742 Alpha virt. eigenvalues -- 0.65230 0.65474 0.67228 0.68131 0.69645 Alpha virt. eigenvalues -- 0.70573 0.71130 0.72740 0.73505 0.74392 Alpha virt. eigenvalues -- 0.75829 0.77141 0.79606 0.80435 0.84455 Alpha virt. eigenvalues -- 0.87833 0.89014 0.89675 0.91340 0.94545 Alpha virt. eigenvalues -- 0.96689 0.97225 1.00441 1.04223 1.05618 Alpha virt. eigenvalues -- 1.08599 1.11806 1.13149 1.13799 1.18630 Alpha virt. eigenvalues -- 1.21434 1.22131 1.24173 1.25026 1.27838 Alpha virt. eigenvalues -- 1.29931 1.30144 1.32343 1.36547 1.40448 Alpha virt. eigenvalues -- 1.41187 1.47598 1.48330 1.50960 1.68729 Alpha virt. eigenvalues -- 1.70557 1.72572 1.75211 1.76855 1.83452 Alpha virt. eigenvalues -- 1.83666 1.85998 1.87918 1.88977 1.89762 Alpha virt. eigenvalues -- 1.90534 1.93263 1.97280 1.99842 2.01816 Alpha virt. eigenvalues -- 2.04641 2.06015 2.07701 2.10505 2.11887 Alpha virt. eigenvalues -- 2.17085 2.17788 2.18384 2.22783 2.23014 Alpha virt. eigenvalues -- 2.25823 2.26741 2.29789 2.32568 2.33200 Alpha virt. eigenvalues -- 2.34037 2.35128 2.36302 2.37763 2.39708 Alpha virt. eigenvalues -- 2.42020 2.42825 2.43779 2.44900 2.45674 Alpha virt. eigenvalues -- 2.46703 2.49298 2.51753 2.53821 2.54820 Alpha virt. eigenvalues -- 2.59814 2.67274 2.67949 2.68907 2.70424 Alpha virt. eigenvalues -- 2.74127 2.77995 2.79179 2.80756 2.84490 Alpha virt. eigenvalues -- 2.92996 2.93674 2.95177 2.97976 3.05613 Alpha virt. eigenvalues -- 3.07839 3.21490 3.23335 3.25519 3.25935 Alpha virt. eigenvalues -- 3.30591 3.32112 3.33900 3.35780 3.37737 Alpha virt. eigenvalues -- 3.42054 3.43967 3.45317 3.47766 3.52214 Alpha virt. eigenvalues -- 3.54967 3.56597 3.59573 3.59732 3.60916 Alpha virt. eigenvalues -- 3.62818 3.64801 3.66696 3.66939 3.68034 Alpha virt. eigenvalues -- 3.88413 3.92785 3.97084 4.12581 4.21562 Alpha virt. eigenvalues -- 4.23372 4.24945 4.25356 4.32096 4.36925 Alpha virt. eigenvalues -- 4.44194 4.56408 4.63637 6.25864 6.25988 Alpha virt. eigenvalues -- 6.29384 6.33400 6.36272 6.76685 7.61592 Alpha virt. eigenvalues -- 7.63424 7.72262 9.78316 23.84838 23.89501 Alpha virt. eigenvalues -- 23.98459 24.00620 24.08769 25.90423 25.94057 Alpha virt. eigenvalues -- 26.26898 48.02781 215.76726 289.83170 289.84941 Alpha virt. eigenvalues -- 289.933281020.82977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.495134 -0.785418 0.437804 -0.111143 -0.002584 0.004051 2 C -0.785418 6.132412 -0.212214 0.097193 -0.015513 0.020334 3 C 0.437804 -0.212214 5.375239 0.068505 -0.045900 -0.038429 4 C -0.111143 0.097193 0.068505 5.352424 0.433141 0.392253 5 H -0.002584 -0.015513 -0.045900 0.433141 0.573485 -0.029029 6 H 0.004051 0.020334 -0.038429 0.392253 -0.029029 0.572622 7 H -0.001594 -0.017811 -0.044831 0.433251 -0.035655 -0.029059 8 H -0.014070 -0.054385 0.434370 -0.027988 0.008083 -0.005249 9 H -0.011509 -0.061179 0.441353 -0.026578 -0.007559 -0.005235 10 H -0.066910 0.472758 -0.061177 0.001381 0.003993 -0.000235 11 H -0.058418 0.461892 -0.049185 0.000454 -0.000253 -0.000210 12 C -0.525562 0.117923 -0.163531 -0.056386 -0.000433 0.000529 13 H -0.038211 -0.003934 -0.000902 0.000202 0.000006 0.000000 14 H -0.047702 0.000883 -0.000896 -0.000232 0.000001 -0.000001 15 H 0.387550 -0.023423 -0.018276 -0.001482 -0.000000 -0.000024 16 H 0.448568 -0.051198 -0.006987 0.000285 0.000073 -0.000028 17 Br -0.032759 -0.016936 -0.005721 0.001523 0.000049 -0.000019 18 Cl -0.154670 0.187405 -0.008927 -0.001226 0.000010 -0.000032 7 8 9 10 11 12 1 C -0.001594 -0.014070 -0.011509 -0.066910 -0.058418 -0.525562 2 C -0.017811 -0.054385 -0.061179 0.472758 0.461892 0.117923 3 C -0.044831 0.434370 0.441353 -0.061177 -0.049185 -0.163531 4 C 0.433251 -0.027988 -0.026578 0.001381 0.000454 -0.056386 5 H -0.035655 0.008083 -0.007559 0.003993 -0.000253 -0.000433 6 H -0.029059 -0.005249 -0.005235 -0.000235 -0.000210 0.000529 7 H 0.573702 -0.007534 0.008112 -0.000184 0.004069 -0.000663 8 H -0.007534 0.607745 -0.046025 0.008857 -0.008595 -0.003081 9 H 0.008112 -0.046025 0.607693 -0.008354 0.008731 -0.006906 10 H -0.000184 0.008857 -0.008354 0.592394 -0.044873 -0.014389 11 H 0.004069 -0.008595 0.008731 -0.044873 0.589512 -0.023031 12 C -0.000663 -0.003081 -0.006906 -0.014389 -0.023031 6.038512 13 H 0.000009 0.000047 0.000055 0.001815 0.001898 0.438227 14 H 0.000001 0.000011 0.000008 0.000012 0.000228 0.446081 15 H 0.000076 0.004183 -0.000110 0.008073 -0.007785 -0.005595 16 H 0.000002 -0.000281 0.004017 -0.007938 0.008388 -0.051645 17 Br 0.000040 0.000585 0.000023 0.000893 0.004394 0.077439 18 Cl 0.000018 0.000037 0.000085 0.001112 -0.000283 -0.072623 13 14 15 16 17 18 1 C -0.038211 -0.047702 0.387550 0.448568 -0.032759 -0.154670 2 C -0.003934 0.000883 -0.023423 -0.051198 -0.016936 0.187405 3 C -0.000902 -0.000896 -0.018276 -0.006987 -0.005721 -0.008927 4 C 0.000202 -0.000232 -0.001482 0.000285 0.001523 -0.001226 5 H 0.000006 0.000001 -0.000000 0.000073 0.000049 0.000010 6 H 0.000000 -0.000001 -0.000024 -0.000028 -0.000019 -0.000032 7 H 0.000009 0.000001 0.000076 0.000002 0.000040 0.000018 8 H 0.000047 0.000011 0.004183 -0.000281 0.000585 0.000037 9 H 0.000055 0.000008 -0.000110 0.004017 0.000023 0.000085 10 H 0.001815 0.000012 0.008073 -0.007938 0.000893 0.001112 11 H 0.001898 0.000228 -0.007785 0.008388 0.004394 -0.000283 12 C 0.438227 0.446081 -0.005595 -0.051645 0.077439 -0.072623 13 H 0.494414 -0.024414 0.003904 0.002899 -0.029677 -0.044325 14 H -0.024414 0.489176 -0.003219 -0.002677 -0.024170 -0.035262 15 H 0.003904 -0.003219 0.559734 -0.036956 -0.013535 0.006248 16 H 0.002899 -0.002677 -0.036956 0.554761 0.007569 -0.009377 17 Br -0.029677 -0.024170 -0.013535 0.007569 35.728201 0.006016 18 Cl -0.044325 -0.035262 0.006248 -0.009377 0.006016 17.867517 Mulliken charges: 1 1 C 0.077440 2 C -0.248788 3 C -0.100296 4 C -0.555579 5 H 0.118087 6 H 0.117762 7 H 0.118051 8 H 0.103290 9 H 0.103379 10 H 0.112770 11 H 0.113066 12 C -0.194868 13 H 0.197989 14 H 0.202174 15 H 0.140637 16 H 0.140523 17 Br -0.703916 18 Cl -0.741722 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358600 2 C -0.022952 3 C 0.106373 4 C -0.201679 12 C 0.205295 17 Br -0.703916 18 Cl -0.741722 Electronic spatial extent (au): = 2617.8378 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9284 Y= -6.4776 Z= 1.5834 Tot= 8.2919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.9337 YY= -107.7367 ZZ= -70.3022 XY= -15.4614 XZ= 0.2017 YZ= 2.0625 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6096 YY= -18.4125 ZZ= 19.0220 XY= -15.4614 XZ= 0.2017 YZ= 2.0625 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4207 YYY= -142.2135 ZZZ= 0.5534 XYY= -40.2174 XXY= 2.5037 XXZ= 4.2836 XZZ= -18.9956 YZZ= -8.9289 YYZ= 8.5947 XYZ= 0.1751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1941.6830 YYYY= -1839.0984 ZZZZ= -191.6759 XXXY= 9.3095 XXXZ= 11.0475 YYYX= -42.3171 YYYZ= 24.2213 ZZZX= 5.5032 ZZZY= 3.0897 XXYY= -580.2796 XXZZ= -341.8497 YYZZ= -278.6645 XXYZ= -3.2593 YYXZ= 8.7577 ZZXY= 12.5276 N-N= 5.358829100937D+02 E-N=-8.792488253937D+03 KE= 3.226824536911D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010792 0.000001606 -0.000037909 2 6 0.000000865 -0.000001871 0.000006131 3 6 0.000010244 -0.000008082 0.000008211 4 6 0.000000203 0.000002037 -0.000005926 5 1 0.000004199 0.000004468 0.000002863 6 1 -0.000010063 0.000007930 -0.000000422 7 1 0.000002544 0.000000923 -0.000001477 8 1 -0.000000680 0.000004856 -0.000003739 9 1 -0.000006802 -0.000005442 0.000003063 10 1 0.000008591 -0.000006268 -0.000011294 11 1 0.000006174 0.000003829 -0.000014074 12 6 0.000025490 -0.000058518 0.000033081 13 1 -0.000002128 -0.000005963 -0.000014161 14 1 -0.000013444 -0.000003859 0.000016003 15 1 0.000004901 0.000015870 0.000010586 16 1 -0.000018742 -0.000013490 0.000027563 17 35 -0.000008440 0.000013433 -0.000011389 18 17 0.000007879 0.000048540 -0.000007112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058518 RMS 0.000015576 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024179 RMS 0.000007503 Search for a saddle point. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00400 0.00405 0.00437 0.00877 0.01653 Eigenvalues --- 0.01852 0.02465 0.03084 0.03300 0.03535 Eigenvalues --- 0.03570 0.03826 0.04557 0.04849 0.04877 Eigenvalues --- 0.05488 0.05552 0.07571 0.08173 0.08383 Eigenvalues --- 0.08392 0.12055 0.12232 0.12242 0.12359 Eigenvalues --- 0.15293 0.16000 0.16000 0.16000 0.18250 Eigenvalues --- 0.21887 0.21898 0.21921 0.29642 0.29677 Eigenvalues --- 0.29904 0.30937 0.32831 0.33277 0.34182 Eigenvalues --- 0.34185 0.34249 0.34275 0.34412 0.34413 Eigenvalues --- 0.34429 0.34492 0.34540 Eigenvectors required to have negative eigenvalues: D32 D33 D35 D38 D31 1 0.33333 0.33333 0.33333 0.33333 0.33333 D36 D39 D34 D37 D2 1 0.33333 0.33333 0.33333 0.33333 0.00000 RFO step: Lambda0=4.003160822D-03 Lambda=-8.48838463D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026316 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88154 0.00002 0.00000 0.00006 0.00006 2.88160 R2 2.81868 -0.00002 0.00000 -0.00005 -0.00005 2.81863 R3 2.06508 -0.00001 0.00000 -0.00002 -0.00002 2.06506 R4 2.06612 -0.00000 0.00000 -0.00001 -0.00001 2.06612 R5 2.88612 -0.00000 0.00000 -0.00001 -0.00001 2.88612 R6 2.06912 0.00001 0.00000 0.00002 0.00002 2.06914 R7 2.06869 0.00000 0.00000 0.00001 0.00001 2.06870 R8 2.88682 -0.00001 0.00000 -0.00002 -0.00002 2.88680 R9 2.07024 -0.00001 0.00000 -0.00002 -0.00002 2.07022 R10 2.07018 -0.00000 0.00000 -0.00001 -0.00001 2.07017 R11 2.06639 0.00000 0.00000 0.00000 0.00000 2.06640 R12 2.06428 -0.00001 0.00000 -0.00003 -0.00003 2.06425 R13 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R14 2.02704 0.00002 0.00000 0.00004 0.00004 2.02708 R15 2.03008 0.00001 0.00000 0.00005 0.00005 2.03014 R16 4.90300 -0.00001 0.00000 -0.00005 -0.00005 4.90296 R17 4.67497 0.00002 0.00000 0.00057 0.00057 4.67554 R18 5.08809 0.00000 0.00000 0.00003 0.00003 5.08812 R19 4.86023 0.00001 0.00000 0.00031 0.00031 4.86054 R20 5.19178 0.00000 0.00000 -0.00014 -0.00014 5.19163 R21 4.97371 0.00001 0.00000 0.00040 0.00040 4.97410 A1 1.98821 0.00001 0.00000 0.00013 0.00013 1.98834 A2 1.93039 0.00000 0.00000 0.00004 0.00004 1.93043 A3 1.92623 0.00000 0.00000 0.00011 0.00011 1.92634 A4 1.89011 -0.00001 0.00000 -0.00007 -0.00007 1.89003 A5 1.87810 -0.00000 0.00000 0.00002 0.00002 1.87812 A6 1.84442 -0.00001 0.00000 -0.00027 -0.00027 1.84416 A7 1.96904 -0.00002 0.00000 -0.00006 -0.00006 1.96899 A8 1.90159 0.00002 0.00000 0.00014 0.00014 1.90173 A9 1.90156 0.00001 0.00000 0.00006 0.00006 1.90162 A10 1.91252 -0.00000 0.00000 -0.00003 -0.00003 1.91249 A11 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A12 1.86384 -0.00001 0.00000 -0.00010 -0.00010 1.86373 A13 1.96873 -0.00001 0.00000 -0.00003 -0.00003 1.96871 A14 1.90543 -0.00000 0.00000 -0.00002 -0.00002 1.90541 A15 1.90622 0.00000 0.00000 0.00000 0.00000 1.90623 A16 1.91270 0.00000 0.00000 0.00004 0.00004 1.91274 A17 1.91294 0.00000 0.00000 0.00003 0.00003 1.91297 A18 1.85428 -0.00000 0.00000 -0.00003 -0.00003 1.85425 A19 1.93704 0.00000 0.00000 0.00002 0.00002 1.93706 A20 1.94540 -0.00001 0.00000 -0.00008 -0.00008 1.94532 A21 1.93691 0.00000 0.00000 0.00002 0.00002 1.93693 A22 1.88166 0.00000 0.00000 0.00001 0.00001 1.88167 A23 1.87845 0.00000 0.00000 0.00004 0.00004 1.87849 A24 1.88167 0.00000 0.00000 -0.00000 -0.00000 1.88167 A25 2.12336 0.00001 0.00000 0.00002 0.00002 2.12338 A26 2.10546 -0.00000 0.00000 -0.00006 -0.00006 2.10540 A27 1.75202 -0.00000 0.00000 0.00007 0.00007 1.75210 A28 1.74300 0.00001 0.00000 0.00015 0.00015 1.74315 A29 2.05428 -0.00001 0.00000 0.00004 0.00004 2.05432 A30 2.78266 -0.00001 0.00000 -0.00021 -0.00021 2.78245 A31 2.48934 -0.00000 0.00000 0.00001 0.00001 2.48935 A32 2.37292 -0.00000 0.00000 0.00005 0.00005 2.37297 A33 0.68880 0.00000 0.00000 0.00003 0.00003 0.68883 A34 0.72137 0.00000 0.00000 -0.00003 -0.00003 0.72134 D1 3.13433 0.00000 0.00000 0.00035 0.00035 3.13468 D2 1.00625 0.00000 0.00000 0.00032 0.00032 1.00657 D3 -1.02109 0.00000 0.00000 0.00034 0.00034 -1.02075 D4 -1.01523 0.00000 0.00000 0.00038 0.00038 -1.01486 D5 3.13987 0.00001 0.00000 0.00035 0.00035 3.14022 D6 1.11253 0.00000 0.00000 0.00037 0.00037 1.11290 D7 1.01952 -0.00000 0.00000 0.00014 0.00014 1.01966 D8 -1.10856 -0.00000 0.00000 0.00012 0.00012 -1.10845 D9 -3.13590 -0.00001 0.00000 0.00013 0.00013 -3.13577 D10 -0.04381 -0.00000 0.00000 0.00004 0.00004 -0.04377 D11 3.11193 -0.00000 0.00000 0.00009 0.00009 3.11202 D12 1.50420 0.00000 0.00000 0.00013 0.00013 1.50433 D13 -1.57446 -0.00000 0.00000 0.00008 0.00008 -1.57438 D14 -2.19944 -0.00001 0.00000 -0.00005 -0.00005 -2.19949 D15 0.95630 -0.00001 0.00000 -0.00000 -0.00000 0.95629 D16 -0.65143 -0.00001 0.00000 0.00004 0.00004 -0.65139 D17 2.55310 -0.00001 0.00000 -0.00001 -0.00001 2.55309 D18 2.09759 0.00001 0.00000 0.00028 0.00028 2.09787 D19 -1.02987 0.00001 0.00000 0.00033 0.00033 -1.02953 D20 -2.63760 0.00001 0.00000 0.00037 0.00037 -2.63722 D21 0.56693 0.00001 0.00000 0.00032 0.00032 0.56726 D22 3.14005 -0.00000 0.00000 -0.00002 -0.00002 3.14003 D23 1.00921 -0.00000 0.00000 -0.00003 -0.00003 1.00917 D24 -1.01142 -0.00000 0.00000 0.00001 0.00001 -1.01142 D25 -1.02122 0.00001 0.00000 0.00010 0.00010 -1.02112 D26 3.13112 0.00000 0.00000 0.00008 0.00008 3.13120 D27 1.11049 0.00001 0.00000 0.00012 0.00012 1.11061 D28 1.01835 -0.00000 0.00000 -0.00005 -0.00005 1.01830 D29 -1.11250 -0.00000 0.00000 -0.00006 -0.00006 -1.11256 D30 -3.13313 -0.00000 0.00000 -0.00002 -0.00002 -3.13315 D31 1.04415 0.00000 0.00000 -0.00053 -0.00053 1.04362 D32 -3.14138 0.00000 0.00000 -0.00056 -0.00056 3.14124 D33 -1.04380 -0.00000 0.00000 -0.00060 -0.00060 -1.04440 D34 -3.11229 0.00000 0.00000 -0.00054 -0.00054 -3.11283 D35 -1.01464 -0.00000 0.00000 -0.00057 -0.00057 -1.01521 D36 1.08294 -0.00000 0.00000 -0.00061 -0.00061 1.08233 D37 -1.08378 0.00000 0.00000 -0.00054 -0.00054 -1.08432 D38 1.01387 0.00000 0.00000 -0.00057 -0.00057 1.01330 D39 3.11145 -0.00000 0.00000 -0.00061 -0.00061 3.11085 D40 0.43194 0.00001 0.00000 0.00038 0.00038 0.43232 D41 0.13865 -0.00001 0.00000 -0.00039 -0.00039 0.13826 D42 0.57262 0.00000 0.00000 -0.00004 -0.00004 0.57258 D43 -0.13930 0.00001 0.00000 0.00040 0.00040 -0.13890 D44 -0.46148 -0.00001 0.00000 -0.00029 -0.00029 -0.46177 D45 -0.11819 0.00001 0.00000 0.00033 0.00033 -0.11786 D46 0.11909 -0.00001 0.00000 -0.00033 -0.00033 0.11876 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000843 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-3.637864D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5248 -DE/DX = 0.0 ! ! R2 R(1,12) 1.4916 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5273 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0947 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5276 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0935 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0924 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0935 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0727 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0743 -DE/DX = 0.0 ! ! R16 R(12,17) 2.5946 -DE/DX = 0.0 ! ! R17 R(12,18) 2.4739 -DE/DX = 0.0 ! ! R18 R(13,17) 2.6925 -DE/DX = 0.0 ! ! R19 R(13,18) 2.5719 -DE/DX = 0.0 ! ! R20 R(14,17) 2.7474 -DE/DX = 0.0 ! ! R21 R(14,18) 2.632 -DE/DX = 0.0 ! ! A1 A(2,1,12) 113.9159 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.6032 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.365 -DE/DX = 0.0 ! ! A4 A(12,1,15) 108.2953 -DE/DX = 0.0 ! ! A5 A(12,1,16) 107.6071 -DE/DX = 0.0 ! ! A6 A(15,1,16) 105.6776 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8179 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.9532 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.9512 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.5791 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.566 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.79 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8002 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.1732 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.2186 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.5897 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.6032 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.2423 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9841 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4631 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9768 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.8113 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6275 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.812 -DE/DX = 0.0 ! ! A25 A(1,12,13) 121.6596 -DE/DX = 0.0 ! ! A26 A(1,12,14) 120.634 -DE/DX = 0.0 ! ! A27 A(1,12,17) 100.3835 -DE/DX = 0.0 ! ! A28 A(1,12,18) 99.8664 -DE/DX = 0.0 ! ! A29 A(13,12,14) 117.7017 -DE/DX = 0.0 ! ! A30 A(17,12,18) 159.4348 -DE/DX = 0.0 ! ! A31 A(17,13,18) 142.6289 -DE/DX = 0.0 ! ! A32 A(17,14,18) 135.9582 -DE/DX = 0.0 ! ! A33 A(13,17,14) 39.4653 -DE/DX = 0.0 ! ! A34 A(13,18,14) 41.3316 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.5839 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) 57.6538 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) -58.5041 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -58.1684 -DE/DX = 0.0 ! ! D5 D(15,1,2,10) 179.9015 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) 63.7435 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 58.414 -DE/DX = 0.0 ! ! D8 D(16,1,2,10) -63.5161 -DE/DX = 0.0 ! ! D9 D(16,1,2,11) -179.674 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -2.5099 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 178.3003 -DE/DX = 0.0 ! ! D12 D(2,1,12,17) 86.1842 -DE/DX = 0.0 ! ! D13 D(2,1,12,18) -90.2097 -DE/DX = 0.0 ! ! D14 D(15,1,12,13) -126.0185 -DE/DX = 0.0 ! ! D15 D(15,1,12,14) 54.7917 -DE/DX = 0.0 ! ! D16 D(15,1,12,17) -37.3244 -DE/DX = 0.0 ! ! D17 D(15,1,12,18) 146.2817 -DE/DX = 0.0 ! ! D18 D(16,1,12,13) 120.1828 -DE/DX = 0.0 ! ! D19 D(16,1,12,14) -59.0071 -DE/DX = 0.0 ! ! D20 D(16,1,12,17) -151.1232 -DE/DX = 0.0 ! ! D21 D(16,1,12,18) 32.483 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 179.9116 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) 57.8232 -DE/DX = 0.0 ! ! D24 D(1,2,3,9) -57.9504 -DE/DX = 0.0 ! ! D25 D(10,2,3,4) -58.5117 -DE/DX = 0.0 ! ! D26 D(10,2,3,8) 179.3999 -DE/DX = 0.0 ! ! D27 D(10,2,3,9) 63.6263 -DE/DX = 0.0 ! ! D28 D(11,2,3,4) 58.3469 -DE/DX = 0.0 ! ! D29 D(11,2,3,8) -63.7415 -DE/DX = 0.0 ! ! D30 D(11,2,3,9) -179.5151 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 59.8253 -DE/DX = 0.0 ! ! D32 D(2,3,4,6) 180.0119 -DE/DX = 0.0 ! ! D33 D(2,3,4,7) -59.8055 -DE/DX = 0.0 ! ! D34 D(8,3,4,5) -178.3211 -DE/DX = 0.0 ! ! D35 D(8,3,4,6) -58.1345 -DE/DX = 0.0 ! ! D36 D(8,3,4,7) 62.0481 -DE/DX = 0.0 ! ! D37 D(9,3,4,5) -62.0961 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) 58.0905 -DE/DX = 0.0 ! ! D39 D(9,3,4,7) 178.2731 -DE/DX = 0.0 ! ! D40 D(12,13,17,18) 24.7482 -DE/DX = 0.0 ! ! D41 D(18,13,17,14) 7.944 -DE/DX = 0.0 ! ! D42 D(14,13,18,12) 32.8087 -DE/DX = 0.0 ! ! D43 D(17,13,18,14) -7.9811 -DE/DX = 0.0 ! ! D44 D(12,14,17,18) -26.4406 -DE/DX = 0.0 ! ! D45 D(18,14,17,13) -6.7718 -DE/DX = 0.0 ! ! D46 D(17,14,18,13) 6.8233 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 0.900096 -0.742881 -0.981384 3 6 0 2.019123 -1.517820 -0.288708 4 6 0 2.919318 -2.263640 -1.272114 5 1 0 3.394046 -1.570207 -1.971757 6 1 0 3.710910 -2.809867 -0.754143 7 1 0 2.344402 -2.984872 -1.859497 8 1 0 1.579482 -2.229216 0.418963 9 1 0 2.621831 -0.824624 0.308226 10 1 0 1.332731 -0.022003 -1.682836 11 1 0 0.288759 -1.431887 -1.572921 12 6 0 -1.096270 0.773626 -0.651545 13 1 0 -1.194462 0.821286 -1.718641 14 1 0 -1.810453 1.315510 -0.059624 15 1 0 -0.448348 -0.696079 0.713200 16 1 0 0.587495 0.700180 0.599999 17 35 0 -2.908297 -1.071171 -0.863696 18 17 0 0.046712 2.944835 -0.967100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524847 0.000000 3 C 2.542437 1.527269 0.000000 4 C 3.907014 2.544502 1.527641 0.000000 5 H 4.227638 2.808041 2.173893 1.093488 0.000000 6 H 4.715394 3.496390 2.179027 1.092372 1.766280 7 H 4.226513 2.807780 2.173805 1.093491 1.765115 8 H 2.764000 2.152145 1.095521 2.157797 3.072861 9 H 2.765684 2.152707 1.095494 2.157948 2.520026 10 H 2.146763 1.094931 2.156895 2.776848 2.594115 11 H 2.146570 1.094705 2.156559 2.775273 3.133849 12 C 1.491582 2.528649 3.884334 5.072971 5.234448 13 H 2.248328 2.716126 4.224128 5.161331 5.180513 14 H 2.238719 3.526144 4.769265 6.054022 6.250634 15 H 1.092793 2.166127 2.787022 4.211875 4.768342 16 H 1.093344 2.163543 2.785477 4.210277 4.432304 17 Br 3.217386 3.824328 4.980921 5.962372 6.418439 18 Cl 3.099922 3.785197 4.926044 5.955931 5.709605 6 7 8 9 10 6 H 0.000000 7 H 1.766289 0.000000 8 H 2.501263 2.519424 0.000000 9 H 2.501182 3.072891 1.752607 0.000000 10 H 3.780263 3.135806 3.057815 2.504058 0.000000 11 H 3.778934 2.592211 2.503857 3.057893 1.757763 12 C 5.996743 5.236762 4.162054 4.159307 2.756199 13 H 6.178851 5.199061 4.644317 4.623992 2.664418 14 H 6.927232 6.244650 4.928061 4.935649 3.781979 15 H 4.890871 4.433599 2.559136 3.099440 3.060655 16 H 4.889770 4.766073 3.098092 2.559039 2.507640 17 Br 6.844631 5.678443 4.808996 5.658313 4.445004 18 Cl 6.825562 6.421618 5.571477 4.739886 3.311835 11 12 13 14 15 11 H 0.000000 12 C 2.762522 0.000000 13 H 2.701475 1.072664 0.000000 14 H 3.774248 1.074275 1.837400 0.000000 15 H 2.512188 2.107692 2.961914 2.549329 0.000000 16 H 3.058845 2.099243 2.926795 2.562009 1.742218 17 Br 3.294584 2.594557 2.692500 2.747370 2.945954 18 Cl 4.425076 2.473890 2.571923 2.631972 4.040389 16 17 18 16 H 0.000000 17 Br 4.183378 0.000000 18 Cl 2.790470 4.987091 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646627 0.211450 0.789372 2 6 0 1.546723 -0.531431 -0.192012 3 6 0 2.665750 -1.306370 0.500664 4 6 0 3.565945 -2.052189 -0.482742 5 1 0 4.040673 -1.358756 -1.182385 6 1 0 4.357537 -2.598416 0.035229 7 1 0 2.991029 -2.773422 -1.070125 8 1 0 2.226109 -2.017766 1.208335 9 1 0 3.268458 -0.613173 1.097598 10 1 0 1.979358 0.189447 -0.893464 11 1 0 0.935386 -1.220437 -0.783549 12 6 0 -0.449643 0.985076 0.137827 13 1 0 -0.547835 1.032736 -0.929269 14 1 0 -1.163826 1.526960 0.729748 15 1 0 0.198279 -0.484629 1.502572 16 1 0 1.234122 0.911630 1.389371 17 35 0 -2.261670 -0.859721 -0.074324 18 17 0 0.693338 3.156285 -0.177728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9422838 0.6363864 0.3963778 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C5H11Br1Cl1(1-)\ESSELMAN \03-Sep-2026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) EmpiricalDispersion=GD3BJ SCRF=(PCM,Solvent=Water) freq\\C5H11BrCl(-1) (water)\\-1,1\C,0.,0.,0.\C,0.900096,-0.742881,-0.981384\C,2.019123,-1 .51782,-0.288708\C,2.919318,-2.26364,-1.272114\H,3.394046,-1.570207,-1 .971757\H,3.71091,-2.809867,-0.754143\H,2.344402,-2.984872,-1.859497\H ,1.579482,-2.229216,0.418963\H,2.621831,-0.824624,0.308226\H,1.332731, -0.022003,-1.682836\H,0.288759,-1.431887,-1.572921\C,-1.09627,0.773626 ,-0.651545\H,-1.194462,0.821286,-1.718641\H,-1.810453,1.31551,-0.05962 4\H,-0.448348,-0.696079,0.7132\H,0.587495,0.70018,0.599999\Br,-2.90829 7,-1.071171,-0.863696\Cl,0.046712,2.944835,-0.9671\\Version=ES64L-G16R evC.01\State=1-A\HF=-3231.7946858\RMSD=6.777e-09\RMSF=1.558e-05\Dipole =1.9389997,-2.5484849,0.6229478\Quadrupole=-0.4531914,-13.6892175,14.1 42409,-11.4951725,0.1499609,1.533447\PG=C01 [X(C5H11Br1Cl1)]\\@ The archive entry for this job was punched. A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 8 minutes 34.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.5 seconds. File lengths (MBytes): RWF= 93 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 16:56:28 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=1,124=41,140=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395876/Gau-1040584.chk" --------------------- C5H11BrCl(-1) (water) --------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.900096,-0.742881,-0.981384 C,0,2.019123,-1.51782,-0.288708 C,0,2.919318,-2.26364,-1.272114 H,0,3.394046,-1.570207,-1.971757 H,0,3.71091,-2.809867,-0.754143 H,0,2.344402,-2.984872,-1.859497 H,0,1.579482,-2.229216,0.418963 H,0,2.621831,-0.824624,0.308226 H,0,1.332731,-0.022003,-1.682836 H,0,0.288759,-1.431887,-1.572921 C,0,-1.09627,0.773626,-0.651545 H,0,-1.194462,0.821286,-1.718641 H,0,-1.810453,1.31551,-0.059624 H,0,-0.448348,-0.696079,0.7132 H,0,0.587495,0.70018,0.599999 Br,0,-2.908297,-1.071171,-0.863696 Cl,0,0.046712,2.944835,-0.9671 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5248 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.4916 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0928 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5273 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0949 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0947 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5276 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0955 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0935 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0924 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0935 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0727 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.5946 calculate D2E/DX2 analytically ! ! R17 R(12,18) 2.4739 calculate D2E/DX2 analytically ! ! R18 R(13,17) 2.6925 calculate D2E/DX2 analytically ! ! R19 R(13,18) 2.5719 calculate D2E/DX2 analytically ! ! R20 R(14,17) 2.7474 calculate D2E/DX2 analytically ! ! R21 R(14,18) 2.632 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 113.9159 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 110.6032 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 110.365 calculate D2E/DX2 analytically ! ! A4 A(12,1,15) 108.2953 calculate D2E/DX2 analytically ! ! A5 A(12,1,16) 107.6071 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 105.6776 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8179 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 108.9532 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 108.9512 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 109.5791 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 109.566 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 106.79 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.8002 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.1732 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 109.2186 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.5897 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 109.6032 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 106.2423 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.9841 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.4631 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 110.9768 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.8113 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.6275 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.812 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 121.6596 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 120.634 calculate D2E/DX2 analytically ! ! A27 A(1,12,17) 100.3835 calculate D2E/DX2 analytically ! ! A28 A(1,12,18) 99.8664 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 117.7017 calculate D2E/DX2 analytically ! ! A30 A(17,12,18) 159.4348 calculate D2E/DX2 analytically ! ! A31 A(17,13,18) 142.6289 calculate D2E/DX2 analytically ! ! A32 A(17,14,18) 135.9582 calculate D2E/DX2 analytically ! ! A33 A(13,17,14) 39.4653 calculate D2E/DX2 analytically ! ! A34 A(13,18,14) 41.3316 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 179.5839 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) 57.6538 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) -58.5041 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) -58.1684 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,10) 179.9015 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) 63.7435 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 58.414 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,10) -63.5161 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,11) -179.674 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,13) -2.5099 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,14) 178.3003 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,17) 86.1842 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,18) -90.2097 calculate D2E/DX2 analytically ! ! D14 D(15,1,12,13) -126.0185 calculate D2E/DX2 analytically ! ! D15 D(15,1,12,14) 54.7917 calculate D2E/DX2 analytically ! ! D16 D(15,1,12,17) -37.3244 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,18) 146.2817 calculate D2E/DX2 analytically ! ! D18 D(16,1,12,13) 120.1828 calculate D2E/DX2 analytically ! ! D19 D(16,1,12,14) -59.0071 calculate D2E/DX2 analytically ! ! D20 D(16,1,12,17) -151.1232 calculate D2E/DX2 analytically ! ! D21 D(16,1,12,18) 32.483 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 179.9116 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,8) 57.8232 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,9) -57.9504 calculate D2E/DX2 analytically ! ! D25 D(10,2,3,4) -58.5117 calculate D2E/DX2 analytically ! ! D26 D(10,2,3,8) 179.3999 calculate D2E/DX2 analytically ! ! D27 D(10,2,3,9) 63.6263 calculate D2E/DX2 analytically ! ! D28 D(11,2,3,4) 58.3469 calculate D2E/DX2 analytically ! ! D29 D(11,2,3,8) -63.7415 calculate D2E/DX2 analytically ! ! D30 D(11,2,3,9) -179.5151 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) 59.8253 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,6) -179.9881 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,7) -59.8055 calculate D2E/DX2 analytically ! ! D34 D(8,3,4,5) -178.3211 calculate D2E/DX2 analytically ! ! D35 D(8,3,4,6) -58.1345 calculate D2E/DX2 analytically ! ! D36 D(8,3,4,7) 62.0481 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,5) -62.0961 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) 58.0905 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,7) 178.2731 calculate D2E/DX2 analytically ! ! D40 D(12,13,17,18) 24.7482 calculate D2E/DX2 analytically ! ! D41 D(18,13,17,14) 7.944 calculate D2E/DX2 analytically ! ! D42 D(14,13,18,12) 32.8087 calculate D2E/DX2 analytically ! ! D43 D(17,13,18,14) -7.9811 calculate D2E/DX2 analytically ! ! D44 D(12,14,17,18) -26.4406 calculate D2E/DX2 analytically ! ! D45 D(18,14,17,13) -6.7718 calculate D2E/DX2 analytically ! ! D46 D(17,14,18,13) 6.8233 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. Search for a saddle point of order 1. 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 0.900096 -0.742881 -0.981384 3 6 0 2.019123 -1.517820 -0.288708 4 6 0 2.919318 -2.263640 -1.272114 5 1 0 3.394046 -1.570207 -1.971757 6 1 0 3.710910 -2.809867 -0.754143 7 1 0 2.344402 -2.984872 -1.859497 8 1 0 1.579482 -2.229216 0.418963 9 1 0 2.621831 -0.824624 0.308226 10 1 0 1.332731 -0.022003 -1.682836 11 1 0 0.288759 -1.431887 -1.572921 12 6 0 -1.096270 0.773626 -0.651545 13 1 0 -1.194462 0.821286 -1.718641 14 1 0 -1.810453 1.315510 -0.059624 15 1 0 -0.448348 -0.696079 0.713200 16 1 0 0.587495 0.700180 0.599999 17 35 0 -2.908297 -1.071171 -0.863696 18 17 0 0.046712 2.944835 -0.967100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524847 0.000000 3 C 2.542437 1.527269 0.000000 4 C 3.907014 2.544502 1.527641 0.000000 5 H 4.227638 2.808041 2.173893 1.093488 0.000000 6 H 4.715394 3.496390 2.179027 1.092372 1.766280 7 H 4.226513 2.807780 2.173805 1.093491 1.765115 8 H 2.764000 2.152145 1.095521 2.157797 3.072861 9 H 2.765684 2.152707 1.095494 2.157948 2.520026 10 H 2.146763 1.094931 2.156895 2.776848 2.594115 11 H 2.146570 1.094705 2.156559 2.775273 3.133849 12 C 1.491582 2.528649 3.884334 5.072971 5.234448 13 H 2.248328 2.716126 4.224128 5.161331 5.180513 14 H 2.238719 3.526144 4.769265 6.054022 6.250634 15 H 1.092793 2.166127 2.787022 4.211875 4.768342 16 H 1.093344 2.163543 2.785477 4.210277 4.432304 17 Br 3.217386 3.824328 4.980921 5.962372 6.418439 18 Cl 3.099922 3.785197 4.926044 5.955931 5.709605 6 7 8 9 10 6 H 0.000000 7 H 1.766289 0.000000 8 H 2.501263 2.519424 0.000000 9 H 2.501182 3.072891 1.752607 0.000000 10 H 3.780263 3.135806 3.057815 2.504058 0.000000 11 H 3.778934 2.592211 2.503857 3.057893 1.757763 12 C 5.996743 5.236762 4.162054 4.159307 2.756199 13 H 6.178851 5.199061 4.644317 4.623992 2.664418 14 H 6.927232 6.244650 4.928061 4.935649 3.781979 15 H 4.890871 4.433599 2.559136 3.099440 3.060655 16 H 4.889770 4.766073 3.098092 2.559039 2.507640 17 Br 6.844631 5.678443 4.808996 5.658313 4.445004 18 Cl 6.825562 6.421618 5.571477 4.739886 3.311835 11 12 13 14 15 11 H 0.000000 12 C 2.762522 0.000000 13 H 2.701475 1.072664 0.000000 14 H 3.774248 1.074275 1.837400 0.000000 15 H 2.512188 2.107692 2.961914 2.549329 0.000000 16 H 3.058845 2.099243 2.926795 2.562009 1.742218 17 Br 3.294584 2.594557 2.692500 2.747370 2.945954 18 Cl 4.425076 2.473890 2.571923 2.631972 4.040389 16 17 18 16 H 0.000000 17 Br 4.183378 0.000000 18 Cl 2.790470 4.987091 0.000000 Stoichiometry C5H11BrCl(1-) Framework group C1[X(C5H11BrCl)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646627 0.211450 0.789372 2 6 0 1.546723 -0.531431 -0.192012 3 6 0 2.665750 -1.306370 0.500664 4 6 0 3.565945 -2.052189 -0.482742 5 1 0 4.040673 -1.358756 -1.182385 6 1 0 4.357537 -2.598416 0.035229 7 1 0 2.991029 -2.773422 -1.070125 8 1 0 2.226109 -2.017766 1.208335 9 1 0 3.268458 -0.613173 1.097598 10 1 0 1.979358 0.189447 -0.893464 11 1 0 0.935386 -1.220437 -0.783549 12 6 0 -0.449643 0.985076 0.137827 13 1 0 -0.547835 1.032736 -0.929269 14 1 0 -1.163826 1.526960 0.729748 15 1 0 0.198279 -0.484629 1.502572 16 1 0 1.234122 0.911630 1.389371 17 35 0 -2.261670 -0.859721 -0.074324 18 17 0 0.693338 3.156285 -0.177728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9422838 0.6363864 0.3963778 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 305 symmetry adapted cartesian basis functions of A symmetry. There are 289 symmetry adapted basis functions of A symmetry. 289 basis functions, 457 primitive gaussians, 305 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 535.9108629871 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 535.8829100937 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.646627 0.211450 0.789372 2 C 2 1.9255 1.100 1.546723 -0.531431 -0.192012 3 C 3 1.9255 1.100 2.665750 -1.306370 0.500664 4 C 4 1.9255 1.100 3.565945 -2.052189 -0.482742 5 H 5 1.4430 1.100 4.040673 -1.358756 -1.182385 6 H 6 1.4430 1.100 4.357537 -2.598416 0.035229 7 H 7 1.4430 1.100 2.991029 -2.773422 -1.070125 8 H 8 1.4430 1.100 2.226109 -2.017766 1.208335 9 H 9 1.4430 1.100 3.268458 -0.613173 1.097598 10 H 10 1.4430 1.100 1.979358 0.189447 -0.893464 11 H 11 1.4430 1.100 0.935386 -1.220437 -0.783549 12 C 12 1.9255 1.100 -0.449643 0.985076 0.137827 13 H 13 1.4430 1.100 -0.547835 1.032736 -0.929269 14 H 14 1.4430 1.100 -1.163826 1.526960 0.729748 15 H 15 1.4430 1.100 0.198279 -0.484629 1.502572 16 H 16 1.4430 1.100 1.234122 0.911630 1.389371 17 Br 17 2.0945 1.100 -2.261670 -0.859721 -0.074324 18 Cl 18 1.9735 1.100 0.693338 3.156285 -0.177728 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 289 RedAO= T EigKep= 1.06D-05 NBF= 289 NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 289 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395876/Gau-1040584.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 7795632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 92. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1087 106. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 787 101. Error on total polarization charges = 0.03254 SCF Done: E(RB3LYP) = -3231.79468583 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 289 NBasis= 289 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 289 NOA= 47 NOB= 47 NVA= 242 NVB= 242 **** Warning!!: The largest alpha MO coefficient is 0.71807560D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=896215201. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.00D-14 1.75D-09 XBig12= 1.52D+02 8.52D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.00D-14 1.75D-09 XBig12= 1.94D+01 9.47D-01. 54 vectors produced by pass 2 Test12= 2.00D-14 1.75D-09 XBig12= 5.05D-01 1.01D-01. 54 vectors produced by pass 3 Test12= 2.00D-14 1.75D-09 XBig12= 4.28D-03 6.87D-03. 54 vectors produced by pass 4 Test12= 2.00D-14 1.75D-09 XBig12= 1.29D-05 4.39D-04. 40 vectors produced by pass 5 Test12= 2.00D-14 1.75D-09 XBig12= 2.24D-08 1.47D-05. 10 vectors produced by pass 6 Test12= 2.00D-14 1.75D-09 XBig12= 2.64D-11 6.13D-07. 3 vectors produced by pass 7 Test12= 2.00D-14 1.75D-09 XBig12= 4.35D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 323 with 57 vectors. Isotropic polarizability for W= 0.000000 183.07 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.74658-101.46955 -62.40131 -56.21932 -56.21805 Alpha occ. eigenvalues -- -56.21805 -10.24478 -10.17548 -10.16209 -10.16181 Alpha occ. eigenvalues -- -10.15424 -9.38339 -8.61971 -7.14350 -7.14062 Alpha occ. eigenvalues -- -7.14060 -6.44515 -6.44111 -6.44108 -2.55634 Alpha occ. eigenvalues -- -2.55524 -2.55521 -2.55201 -2.55201 -0.81677 Alpha occ. eigenvalues -- -0.76736 -0.72661 -0.70036 -0.67316 -0.60559 Alpha occ. eigenvalues -- -0.58220 -0.47770 -0.47028 -0.43319 -0.42691 Alpha occ. eigenvalues -- -0.41523 -0.37396 -0.36456 -0.33701 -0.33204 Alpha occ. eigenvalues -- -0.32776 -0.29604 -0.26596 -0.26541 -0.25140 Alpha occ. eigenvalues -- -0.25089 -0.24573 Alpha virt. eigenvalues -- -0.06591 0.00339 0.01676 0.02461 0.02586 Alpha virt. eigenvalues -- 0.04178 0.04632 0.05011 0.05315 0.06351 Alpha virt. eigenvalues -- 0.06772 0.07505 0.07834 0.08174 0.08766 Alpha virt. eigenvalues -- 0.09109 0.10095 0.10398 0.10529 0.12374 Alpha virt. eigenvalues -- 0.12651 0.13310 0.14152 0.16383 0.16912 Alpha virt. eigenvalues -- 0.17857 0.18057 0.18606 0.19594 0.20453 Alpha virt. eigenvalues -- 0.20747 0.21683 0.21953 0.23499 0.23828 Alpha virt. eigenvalues -- 0.24510 0.24715 0.25649 0.27557 0.28100 Alpha virt. eigenvalues -- 0.28912 0.30327 0.31299 0.34188 0.34350 Alpha virt. eigenvalues -- 0.35756 0.37314 0.38117 0.38736 0.40640 Alpha virt. eigenvalues -- 0.41424 0.41863 0.42804 0.42951 0.43478 Alpha virt. eigenvalues -- 0.44652 0.45927 0.48293 0.48900 0.49325 Alpha virt. eigenvalues -- 0.50278 0.50733 0.51329 0.52352 0.54015 Alpha virt. eigenvalues -- 0.54340 0.55313 0.56044 0.56939 0.58370 Alpha virt. eigenvalues -- 0.59326 0.60237 0.61585 0.62429 0.63742 Alpha virt. eigenvalues -- 0.65230 0.65474 0.67228 0.68131 0.69645 Alpha virt. eigenvalues -- 0.70573 0.71130 0.72740 0.73505 0.74392 Alpha virt. eigenvalues -- 0.75829 0.77141 0.79606 0.80435 0.84455 Alpha virt. eigenvalues -- 0.87833 0.89014 0.89675 0.91340 0.94545 Alpha virt. eigenvalues -- 0.96689 0.97225 1.00441 1.04223 1.05618 Alpha virt. eigenvalues -- 1.08599 1.11806 1.13149 1.13799 1.18630 Alpha virt. eigenvalues -- 1.21434 1.22131 1.24173 1.25026 1.27838 Alpha virt. eigenvalues -- 1.29931 1.30144 1.32343 1.36547 1.40448 Alpha virt. eigenvalues -- 1.41187 1.47598 1.48330 1.50960 1.68729 Alpha virt. eigenvalues -- 1.70557 1.72572 1.75211 1.76855 1.83452 Alpha virt. eigenvalues -- 1.83666 1.85998 1.87918 1.88977 1.89762 Alpha virt. eigenvalues -- 1.90534 1.93263 1.97280 1.99842 2.01816 Alpha virt. eigenvalues -- 2.04641 2.06015 2.07701 2.10505 2.11887 Alpha virt. eigenvalues -- 2.17085 2.17788 2.18384 2.22783 2.23014 Alpha virt. eigenvalues -- 2.25823 2.26741 2.29789 2.32568 2.33200 Alpha virt. eigenvalues -- 2.34037 2.35128 2.36302 2.37763 2.39708 Alpha virt. eigenvalues -- 2.42020 2.42825 2.43779 2.44900 2.45674 Alpha virt. eigenvalues -- 2.46703 2.49298 2.51753 2.53821 2.54820 Alpha virt. eigenvalues -- 2.59814 2.67274 2.67949 2.68907 2.70424 Alpha virt. eigenvalues -- 2.74127 2.77995 2.79179 2.80756 2.84490 Alpha virt. eigenvalues -- 2.92996 2.93674 2.95177 2.97976 3.05613 Alpha virt. eigenvalues -- 3.07839 3.21490 3.23335 3.25519 3.25935 Alpha virt. eigenvalues -- 3.30591 3.32112 3.33900 3.35780 3.37737 Alpha virt. eigenvalues -- 3.42054 3.43967 3.45317 3.47766 3.52214 Alpha virt. eigenvalues -- 3.54967 3.56597 3.59573 3.59732 3.60916 Alpha virt. eigenvalues -- 3.62818 3.64801 3.66696 3.66939 3.68034 Alpha virt. eigenvalues -- 3.88413 3.92785 3.97084 4.12581 4.21562 Alpha virt. eigenvalues -- 4.23372 4.24945 4.25356 4.32096 4.36925 Alpha virt. eigenvalues -- 4.44194 4.56408 4.63637 6.25864 6.25988 Alpha virt. eigenvalues -- 6.29384 6.33400 6.36271 6.76685 7.61592 Alpha virt. eigenvalues -- 7.63424 7.72262 9.78316 23.84838 23.89501 Alpha virt. eigenvalues -- 23.98459 24.00620 24.08769 25.90423 25.94057 Alpha virt. eigenvalues -- 26.26898 48.02781 215.76726 289.83170 289.84941 Alpha virt. eigenvalues -- 289.933281020.82977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.495134 -0.785418 0.437804 -0.111143 -0.002584 0.004051 2 C -0.785418 6.132412 -0.212214 0.097194 -0.015513 0.020334 3 C 0.437804 -0.212214 5.375240 0.068504 -0.045900 -0.038429 4 C -0.111143 0.097194 0.068504 5.352424 0.433141 0.392253 5 H -0.002584 -0.015513 -0.045900 0.433141 0.573485 -0.029029 6 H 0.004051 0.020334 -0.038429 0.392253 -0.029029 0.572622 7 H -0.001594 -0.017811 -0.044831 0.433251 -0.035655 -0.029059 8 H -0.014070 -0.054385 0.434370 -0.027988 0.008083 -0.005249 9 H -0.011509 -0.061179 0.441353 -0.026578 -0.007559 -0.005235 10 H -0.066910 0.472758 -0.061177 0.001381 0.003993 -0.000235 11 H -0.058418 0.461892 -0.049185 0.000454 -0.000253 -0.000210 12 C -0.525561 0.117923 -0.163531 -0.056386 -0.000433 0.000529 13 H -0.038211 -0.003934 -0.000902 0.000202 0.000006 0.000000 14 H -0.047702 0.000883 -0.000896 -0.000232 0.000001 -0.000001 15 H 0.387550 -0.023423 -0.018276 -0.001482 -0.000000 -0.000024 16 H 0.448568 -0.051198 -0.006987 0.000285 0.000073 -0.000028 17 Br -0.032758 -0.016936 -0.005721 0.001523 0.000049 -0.000019 18 Cl -0.154670 0.187404 -0.008927 -0.001226 0.000010 -0.000032 7 8 9 10 11 12 1 C -0.001594 -0.014070 -0.011509 -0.066910 -0.058418 -0.525561 2 C -0.017811 -0.054385 -0.061179 0.472758 0.461892 0.117923 3 C -0.044831 0.434370 0.441353 -0.061177 -0.049185 -0.163531 4 C 0.433251 -0.027988 -0.026578 0.001381 0.000454 -0.056386 5 H -0.035655 0.008083 -0.007559 0.003993 -0.000253 -0.000433 6 H -0.029059 -0.005249 -0.005235 -0.000235 -0.000210 0.000529 7 H 0.573702 -0.007534 0.008112 -0.000184 0.004069 -0.000663 8 H -0.007534 0.607745 -0.046025 0.008857 -0.008595 -0.003081 9 H 0.008112 -0.046025 0.607693 -0.008354 0.008731 -0.006906 10 H -0.000184 0.008857 -0.008354 0.592394 -0.044873 -0.014389 11 H 0.004069 -0.008595 0.008731 -0.044873 0.589512 -0.023031 12 C -0.000663 -0.003081 -0.006906 -0.014389 -0.023031 6.038511 13 H 0.000009 0.000047 0.000055 0.001815 0.001898 0.438227 14 H 0.000001 0.000011 0.000008 0.000012 0.000228 0.446081 15 H 0.000076 0.004183 -0.000110 0.008073 -0.007785 -0.005595 16 H 0.000002 -0.000281 0.004017 -0.007938 0.008388 -0.051645 17 Br 0.000040 0.000585 0.000023 0.000893 0.004394 0.077439 18 Cl 0.000018 0.000037 0.000085 0.001112 -0.000283 -0.072623 13 14 15 16 17 18 1 C -0.038211 -0.047702 0.387550 0.448568 -0.032758 -0.154670 2 C -0.003934 0.000883 -0.023423 -0.051198 -0.016936 0.187404 3 C -0.000902 -0.000896 -0.018276 -0.006987 -0.005721 -0.008927 4 C 0.000202 -0.000232 -0.001482 0.000285 0.001523 -0.001226 5 H 0.000006 0.000001 -0.000000 0.000073 0.000049 0.000010 6 H 0.000000 -0.000001 -0.000024 -0.000028 -0.000019 -0.000032 7 H 0.000009 0.000001 0.000076 0.000002 0.000040 0.000018 8 H 0.000047 0.000011 0.004183 -0.000281 0.000585 0.000037 9 H 0.000055 0.000008 -0.000110 0.004017 0.000023 0.000085 10 H 0.001815 0.000012 0.008073 -0.007938 0.000893 0.001112 11 H 0.001898 0.000228 -0.007785 0.008388 0.004394 -0.000283 12 C 0.438227 0.446081 -0.005595 -0.051645 0.077439 -0.072623 13 H 0.494414 -0.024414 0.003904 0.002899 -0.029677 -0.044325 14 H -0.024414 0.489176 -0.003219 -0.002677 -0.024170 -0.035262 15 H 0.003904 -0.003219 0.559734 -0.036956 -0.013535 0.006248 16 H 0.002899 -0.002677 -0.036956 0.554761 0.007569 -0.009377 17 Br -0.029677 -0.024170 -0.013535 0.007569 35.728201 0.006016 18 Cl -0.044325 -0.035262 0.006248 -0.009377 0.006016 17.867517 Mulliken charges: 1 1 C 0.077440 2 C -0.248789 3 C -0.100296 4 C -0.555578 5 H 0.118087 6 H 0.117762 7 H 0.118051 8 H 0.103290 9 H 0.103379 10 H 0.112770 11 H 0.113066 12 C -0.194867 13 H 0.197989 14 H 0.202174 15 H 0.140637 16 H 0.140523 17 Br -0.703916 18 Cl -0.741722 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358600 2 C -0.022952 3 C 0.106373 4 C -0.201679 12 C 0.205295 17 Br -0.703916 18 Cl -0.741722 APT charges: 1 1 C -0.062655 2 C 0.117844 3 C 0.172704 4 C 0.093553 5 H -0.035955 6 H -0.044949 7 H -0.035421 8 H -0.064883 9 H -0.065763 10 H -0.041439 11 H -0.034026 12 C 1.756656 13 H -0.082010 14 H -0.066772 15 H -0.023353 16 H -0.026270 17 Br -1.233567 18 Cl -1.323695 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.112277 2 C 0.042379 3 C 0.042058 4 C -0.022773 12 C 1.607874 17 Br -1.233567 18 Cl -1.323695 Electronic spatial extent (au): = 2617.8378 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9284 Y= -6.4776 Z= 1.5834 Tot= 8.2919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.9337 YY= -107.7367 ZZ= -70.3022 XY= -15.4614 XZ= 0.2017 YZ= 2.0625 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6096 YY= -18.4125 ZZ= 19.0220 XY= -15.4614 XZ= 0.2017 YZ= 2.0625 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4206 YYY= -142.2135 ZZZ= 0.5534 XYY= -40.2174 XXY= 2.5037 XXZ= 4.2836 XZZ= -18.9956 YZZ= -8.9289 YYZ= 8.5947 XYZ= 0.1751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1941.6829 YYYY= -1839.0983 ZZZZ= -191.6758 XXXY= 9.3095 XXXZ= 11.0475 YYYX= -42.3171 YYYZ= 24.2213 ZZZX= 5.5032 ZZZY= 3.0897 XXYY= -580.2796 XXZZ= -341.8497 YYZZ= -278.6645 XXYZ= -3.2593 YYXZ= 8.7577 ZZXY= 12.5277 N-N= 5.358829100937D+02 E-N=-8.792488270246D+03 KE= 3.226824543171D+03 Exact polarizability: 193.540 56.984 222.689 1.682 -3.028 132.977 Approx polarizability: 193.472 60.429 226.172 2.642 -3.309 143.561 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -353.5197 -7.9279 -4.6625 -0.0099 -0.0090 -0.0070 Low frequencies --- 6.1219 24.7643 67.7526 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 205.5427268 279.5325643 28.8980775 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 -- -353.5196 24.6795 67.7433 Red. masses -- 9.4548 5.0760 1.6039 Frc consts -- 0.6962 0.0018 0.0043 IR Inten -- 1647.8321 0.4765 1.3637 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.15 -0.00 0.04 0.10 -0.01 0.01 -0.02 -0.00 2 6 0.03 0.05 -0.00 -0.07 -0.05 -0.00 -0.04 -0.09 0.00 3 6 -0.00 -0.00 -0.00 -0.09 -0.07 -0.00 0.13 0.13 -0.01 4 6 -0.01 -0.01 -0.00 -0.23 -0.26 0.01 0.00 -0.04 0.01 5 1 0.00 -0.00 0.01 -0.22 -0.38 -0.10 -0.19 -0.18 -0.26 6 1 -0.01 -0.01 0.00 -0.25 -0.28 0.01 0.15 0.16 -0.00 7 1 -0.01 0.00 -0.01 -0.35 -0.27 0.13 -0.05 -0.24 0.30 8 1 -0.02 0.00 -0.01 -0.10 0.04 0.10 0.29 0.27 0.23 9 1 0.01 -0.02 0.01 0.02 -0.07 -0.12 0.18 0.31 -0.27 10 1 0.08 -0.01 -0.03 -0.06 -0.14 -0.09 -0.19 -0.17 -0.17 11 1 -0.04 0.08 0.03 -0.16 -0.05 0.10 -0.05 -0.24 0.19 12 6 0.45 0.62 -0.02 0.03 0.08 -0.00 0.02 -0.01 0.00 13 1 -0.01 -0.02 -0.01 0.02 0.08 0.00 0.01 -0.01 0.00 14 1 0.10 0.14 -0.01 -0.00 0.04 0.01 0.01 -0.02 0.01 15 1 -0.25 0.15 -0.23 0.07 0.20 0.10 0.02 0.03 0.05 16 1 0.25 -0.18 0.25 0.13 0.14 -0.13 0.05 -0.01 -0.06 17 35 -0.06 -0.05 -0.01 0.11 -0.03 -0.01 -0.02 0.01 -0.01 18 17 -0.06 -0.16 0.03 -0.12 0.15 0.03 0.00 -0.01 0.03 4 5 6 A A A Frequencies -- 84.1079 115.2387 119.5171 Red. masses -- 5.5367 2.6361 5.9433 Frc consts -- 0.0231 0.0206 0.0500 IR Inten -- 14.9301 5.6146 6.0892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.09 0.13 0.00 0.01 -0.04 -0.06 0.06 -0.23 2 6 -0.17 0.11 0.10 0.17 0.22 -0.05 -0.11 -0.07 -0.18 3 6 -0.10 0.14 -0.00 0.07 0.10 -0.01 -0.13 0.03 -0.03 4 6 -0.23 0.12 -0.11 -0.08 -0.14 0.04 0.07 0.05 0.14 5 1 -0.34 0.11 -0.20 -0.00 -0.30 -0.07 0.13 0.05 0.18 6 1 -0.14 0.15 -0.21 -0.15 -0.20 0.07 0.03 0.13 0.29 7 1 -0.30 0.10 0.00 -0.22 -0.12 0.15 0.21 -0.02 0.08 8 1 -0.00 0.16 0.07 -0.04 0.23 0.05 -0.16 0.04 -0.05 9 1 -0.02 0.16 -0.10 0.19 0.05 -0.07 -0.26 0.11 0.01 10 1 -0.25 0.13 0.07 0.25 0.35 0.14 -0.09 -0.17 -0.27 11 1 -0.19 0.09 0.14 0.27 0.31 -0.25 -0.12 -0.14 -0.09 12 6 -0.12 0.09 0.10 -0.03 -0.04 -0.03 -0.03 0.10 -0.22 13 1 -0.09 0.07 0.09 -0.02 -0.01 -0.03 -0.04 0.12 -0.22 14 1 -0.13 0.12 0.06 -0.02 -0.03 -0.02 -0.03 0.09 -0.20 15 1 -0.15 0.08 0.12 0.02 -0.14 -0.17 -0.08 0.14 -0.17 16 1 -0.14 0.08 0.14 -0.14 -0.01 0.12 0.01 0.05 -0.30 17 35 0.06 -0.06 -0.02 -0.04 -0.03 0.01 -0.03 -0.09 0.04 18 17 0.18 -0.09 -0.03 0.04 0.01 0.02 0.17 0.13 0.10 7 8 9 A A A Frequencies -- 137.6461 216.0771 240.6739 Red. masses -- 9.1748 2.6869 1.1015 Frc consts -- 0.1024 0.0739 0.0376 IR Inten -- 14.5368 6.9909 0.4515 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 0.20 0.05 -0.03 -0.01 -0.01 -0.02 0.00 2 6 0.06 -0.05 0.18 -0.05 0.02 -0.15 0.02 0.03 -0.00 3 6 0.10 -0.11 0.04 -0.07 0.04 -0.09 -0.04 -0.06 0.00 4 6 0.02 0.01 -0.13 0.07 -0.05 0.11 0.01 0.01 -0.00 5 1 -0.03 0.11 -0.07 0.19 -0.12 0.11 -0.42 0.00 -0.30 6 1 0.05 -0.08 -0.28 -0.01 0.02 0.31 0.35 0.46 -0.04 7 1 -0.04 0.11 -0.20 0.18 -0.12 0.10 0.16 -0.38 0.33 8 1 0.16 -0.19 -0.00 -0.13 0.09 -0.08 -0.09 -0.11 -0.07 9 1 0.15 -0.17 0.07 -0.13 0.08 -0.08 -0.07 -0.11 0.08 10 1 0.03 -0.09 0.13 -0.07 0.04 -0.14 0.10 0.07 0.10 11 1 -0.02 -0.03 0.24 -0.08 0.04 -0.13 0.03 0.11 -0.11 12 6 0.13 0.00 0.21 -0.05 0.05 0.28 0.01 0.01 0.00 13 1 0.12 0.01 0.21 -0.26 0.19 0.31 0.01 0.01 0.00 14 1 0.14 0.01 0.22 0.07 -0.03 0.50 0.01 0.01 0.00 15 1 0.16 0.11 0.29 0.16 -0.09 0.00 -0.05 -0.06 -0.05 16 1 0.18 0.07 0.12 0.14 -0.10 -0.02 -0.03 -0.06 0.06 17 35 -0.13 -0.11 -0.04 0.00 -0.00 -0.02 0.00 0.00 0.00 18 17 0.12 0.29 -0.10 0.01 -0.01 -0.04 -0.00 0.01 -0.01 10 11 12 A A A Frequencies -- 307.7030 397.0133 425.2889 Red. masses -- 2.1671 2.6030 2.9080 Frc consts -- 0.1209 0.2417 0.3099 IR Inten -- 33.8014 1.7386 4.5927 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 -0.02 -0.09 0.09 0.15 0.11 -0.08 0.13 2 6 0.03 0.04 -0.00 -0.09 0.07 0.08 -0.08 0.05 -0.06 3 6 -0.03 -0.03 0.01 0.03 -0.04 -0.16 -0.14 0.09 -0.09 4 6 -0.00 0.01 0.00 0.18 -0.14 -0.02 -0.07 0.06 0.06 5 1 -0.10 0.03 -0.05 0.34 -0.24 -0.02 -0.01 0.01 0.06 6 1 0.07 0.11 -0.01 0.07 -0.04 0.25 -0.12 0.10 0.18 7 1 0.04 -0.07 0.06 0.33 -0.26 -0.02 -0.01 0.01 0.06 8 1 -0.08 -0.05 -0.05 0.07 -0.05 -0.15 -0.18 0.14 -0.07 9 1 -0.03 -0.08 0.07 0.06 -0.07 -0.15 -0.19 0.13 -0.07 10 1 0.07 -0.07 -0.09 -0.19 0.14 0.08 -0.16 0.13 -0.03 11 1 -0.08 0.05 0.09 -0.19 0.15 0.09 -0.17 0.11 -0.04 12 6 -0.06 -0.08 -0.00 -0.05 0.03 -0.06 0.22 -0.16 -0.04 13 1 -0.06 -0.07 -0.00 0.14 -0.10 -0.09 0.48 -0.35 -0.08 14 1 -0.06 -0.08 0.00 -0.15 0.10 -0.25 0.08 -0.07 -0.31 15 1 0.41 0.37 0.30 -0.14 0.12 0.15 0.14 -0.11 0.12 16 1 0.21 0.47 -0.37 -0.13 0.13 0.13 0.16 -0.09 0.11 17 35 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 17 0.01 -0.06 0.03 0.00 0.00 0.00 -0.01 0.01 0.00 13 14 15 A A A Frequencies -- 724.1193 775.5340 845.6002 Red. masses -- 1.0970 1.1713 1.0158 Frc consts -- 0.3389 0.4151 0.4280 IR Inten -- 30.7033 4.4968 0.2809 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.00 -0.05 -0.06 0.00 0.00 0.00 0.00 2 6 0.03 0.04 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 3 6 0.02 0.02 -0.00 0.05 0.06 -0.00 0.01 0.00 0.00 4 6 0.00 0.00 -0.00 0.02 0.02 -0.00 0.01 0.00 0.00 5 1 0.01 -0.08 -0.07 0.08 -0.25 -0.22 0.01 -0.03 -0.03 6 1 -0.02 -0.02 0.00 -0.08 -0.12 0.01 -0.01 -0.02 -0.01 7 1 -0.07 -0.01 0.08 -0.25 0.03 0.24 -0.04 0.01 0.03 8 1 -0.18 -0.10 -0.24 -0.13 -0.21 -0.38 0.01 -0.02 -0.02 9 1 -0.02 -0.17 0.26 -0.14 -0.14 0.42 -0.03 0.01 0.03 10 1 -0.18 -0.22 -0.39 -0.15 0.13 0.05 0.01 0.02 0.03 11 1 -0.13 -0.19 0.43 0.16 -0.11 -0.05 0.02 0.01 -0.05 12 6 -0.02 -0.03 -0.00 0.02 0.03 0.00 -0.01 -0.01 0.00 13 1 -0.06 -0.06 0.00 0.09 0.11 -0.00 -0.39 -0.57 0.01 14 1 -0.01 -0.03 0.01 0.01 0.02 -0.01 0.40 0.59 -0.04 15 1 -0.07 -0.21 -0.31 0.07 0.14 0.28 0.01 0.00 0.02 16 1 -0.15 -0.09 0.34 0.09 0.08 -0.30 0.01 -0.00 -0.01 17 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 16 17 18 A A A Frequencies -- 858.6975 917.4735 923.1993 Red. masses -- 1.6665 1.2115 1.9772 Frc consts -- 0.7240 0.6009 0.9929 IR Inten -- 5.8628 0.1576 0.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.09 -0.06 -0.07 0.00 0.03 -0.02 0.06 2 6 -0.00 0.01 0.16 0.05 0.06 -0.00 0.13 -0.10 0.02 3 6 -0.04 0.02 -0.07 0.00 0.00 -0.00 0.01 -0.02 -0.12 4 6 -0.04 0.03 -0.02 -0.04 -0.04 0.00 -0.13 0.10 0.02 5 1 0.17 -0.11 -0.01 -0.11 0.24 0.23 0.15 -0.07 0.05 6 1 -0.19 0.16 0.33 0.10 0.15 0.01 -0.31 0.26 0.49 7 1 0.13 -0.13 0.01 0.26 -0.07 -0.24 0.10 -0.11 0.07 8 1 0.07 -0.06 -0.08 -0.25 0.19 0.02 0.14 -0.11 -0.14 9 1 0.05 -0.05 -0.07 0.26 -0.20 -0.03 0.12 -0.10 -0.14 10 1 -0.02 0.03 0.16 -0.24 0.02 -0.21 0.22 -0.16 0.01 11 1 -0.01 0.04 0.13 0.12 -0.21 0.23 0.21 -0.15 -0.00 12 6 0.09 -0.07 -0.05 0.02 0.02 0.00 -0.10 0.07 0.01 13 1 -0.37 0.21 0.01 0.13 0.15 -0.00 0.10 -0.08 -0.02 14 1 0.39 -0.20 0.43 0.18 0.26 -0.01 -0.26 0.16 -0.25 15 1 -0.15 0.12 -0.05 0.15 0.02 0.20 0.10 -0.08 0.03 16 1 -0.15 0.09 -0.06 -0.05 0.13 -0.22 0.11 -0.08 0.04 17 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 20 21 A A A Frequencies -- 987.1986 1035.6852 1047.0177 Red. masses -- 1.0499 2.1803 2.6001 Frc consts -- 0.6029 1.3779 1.6794 IR Inten -- 237.3975 6.2910 37.7702 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.00 0.03 -0.02 0.11 0.19 -0.13 0.08 2 6 -0.00 -0.00 0.00 0.01 -0.01 -0.06 -0.00 0.00 0.10 3 6 -0.01 -0.02 0.00 0.12 -0.10 -0.14 -0.10 0.08 0.03 4 6 0.02 0.02 -0.00 -0.04 0.04 0.17 0.06 -0.05 -0.06 5 1 0.04 -0.09 -0.09 -0.34 0.23 0.15 0.03 -0.03 -0.06 6 1 -0.04 -0.05 0.00 0.11 -0.09 -0.21 0.09 -0.06 -0.12 7 1 -0.09 0.03 0.09 -0.28 0.27 0.13 0.06 -0.03 -0.09 8 1 0.13 -0.07 0.04 0.03 -0.04 -0.13 -0.21 0.16 0.04 9 1 -0.10 0.10 -0.04 0.06 -0.06 -0.12 -0.18 0.12 0.07 10 1 0.13 -0.09 -0.01 -0.21 0.15 -0.02 -0.08 0.09 0.14 11 1 -0.13 0.10 0.01 -0.18 0.13 -0.04 -0.03 0.02 0.11 12 6 -0.02 -0.02 0.00 -0.02 0.01 -0.10 -0.13 0.09 -0.15 13 1 0.40 0.53 -0.01 -0.34 0.27 -0.06 -0.40 0.32 -0.13 14 1 0.36 0.49 -0.02 0.16 -0.08 0.21 -0.03 0.06 0.03 15 1 0.09 -0.11 -0.08 -0.12 0.06 0.09 0.27 -0.26 -0.00 16 1 -0.12 0.06 0.08 -0.06 0.08 0.08 0.39 -0.23 -0.01 17 35 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 17 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 23 24 A A A Frequencies -- 1072.6977 1113.3613 1157.9818 Red. masses -- 2.0145 1.3363 2.4269 Frc consts -- 1.3658 0.9760 1.9174 IR Inten -- 0.3478 119.9626 0.3990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.10 -0.05 -0.09 0.00 0.01 -0.01 -0.18 2 6 0.17 -0.13 -0.02 0.05 0.06 0.01 0.02 -0.01 0.20 3 6 -0.12 0.08 -0.06 -0.05 -0.06 -0.00 -0.03 0.02 -0.17 4 6 0.05 -0.04 -0.02 0.03 0.04 0.00 0.05 -0.03 0.10 5 1 -0.07 0.01 -0.05 0.04 -0.11 -0.13 -0.30 0.16 0.05 6 1 0.11 -0.09 -0.18 -0.05 -0.09 -0.01 0.21 -0.17 -0.30 7 1 -0.04 0.05 -0.06 -0.13 0.05 0.14 -0.22 0.24 0.02 8 1 -0.33 0.24 -0.03 0.17 -0.04 0.14 -0.15 0.11 -0.15 9 1 -0.33 0.25 -0.03 -0.13 0.15 -0.15 -0.15 0.08 -0.12 10 1 0.23 -0.17 -0.03 0.14 -0.20 -0.20 -0.02 0.02 0.20 11 1 0.22 -0.17 -0.03 -0.24 0.12 0.23 0.02 0.02 0.17 12 6 0.03 -0.02 -0.01 0.03 0.06 -0.01 -0.02 0.02 0.09 13 1 -0.09 0.07 0.01 -0.15 -0.17 -0.00 0.33 -0.23 0.05 14 1 0.10 -0.06 0.13 -0.11 -0.14 0.00 -0.18 0.12 -0.20 15 1 -0.27 0.22 0.14 0.41 -0.22 0.16 0.08 -0.03 -0.15 16 1 -0.29 0.21 0.14 -0.32 0.30 -0.18 0.08 -0.13 -0.11 17 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 17 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 26 27 A A A Frequencies -- 1237.7218 1293.3563 1308.3273 Red. masses -- 1.4204 1.3246 1.1716 Frc consts -- 1.2821 1.3054 1.1815 IR Inten -- 17.7682 1.7869 13.9218 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.07 0.04 0.05 -0.03 -0.04 -0.00 2 6 -0.05 -0.07 0.00 -0.07 0.06 0.01 0.06 0.06 -0.01 3 6 0.08 0.11 -0.01 -0.05 0.04 -0.04 0.02 0.02 0.00 4 6 -0.06 -0.08 0.01 0.02 -0.02 0.04 -0.04 -0.04 -0.00 5 1 -0.08 0.18 0.24 -0.11 0.03 -0.01 -0.03 0.08 0.12 6 1 0.11 0.16 -0.01 0.10 -0.07 -0.12 0.05 0.09 0.01 7 1 0.18 -0.06 -0.25 -0.04 0.09 -0.04 0.08 -0.03 -0.12 8 1 0.06 -0.15 -0.28 0.26 -0.19 -0.08 0.25 -0.20 -0.09 9 1 -0.15 0.04 0.29 0.20 -0.16 -0.05 -0.30 0.22 0.10 10 1 0.23 -0.09 0.15 0.42 -0.33 -0.09 0.19 -0.19 -0.18 11 1 -0.18 0.18 -0.15 0.38 -0.27 -0.06 -0.29 0.19 0.20 12 6 0.01 0.02 -0.00 0.02 -0.02 -0.04 -0.01 -0.02 0.00 13 1 -0.02 -0.03 -0.00 -0.06 0.04 -0.02 0.01 0.01 0.00 14 1 -0.03 -0.04 -0.00 0.12 -0.08 0.13 0.02 0.03 -0.01 15 1 0.31 -0.25 -0.06 0.22 -0.18 0.01 -0.33 0.28 0.14 16 1 -0.34 0.25 0.06 0.27 -0.18 -0.02 0.35 -0.25 -0.14 17 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 1330.4136 1369.8457 1400.8779 Red. masses -- 1.0639 1.4571 1.5715 Frc consts -- 1.1095 1.6110 1.8170 IR Inten -- 0.1820 1.6258 3.1454 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.00 -0.11 0.08 0.01 -0.09 0.07 -0.01 2 6 0.02 0.03 -0.00 0.00 -0.00 0.03 0.11 -0.09 -0.02 3 6 -0.02 -0.03 0.00 0.11 -0.08 -0.02 -0.09 0.07 0.03 4 6 -0.02 -0.03 0.00 -0.02 0.02 -0.04 0.06 -0.04 -0.03 5 1 -0.05 0.06 0.07 0.08 0.05 0.07 -0.18 0.20 0.06 6 1 0.01 0.02 -0.00 -0.09 0.07 0.12 -0.05 0.06 0.22 7 1 0.06 -0.04 -0.08 -0.02 -0.08 0.08 -0.24 0.12 0.06 8 1 0.41 -0.28 0.01 -0.39 0.29 0.06 0.25 -0.19 -0.03 9 1 -0.39 0.30 -0.01 -0.38 0.29 0.06 0.25 -0.18 -0.03 10 1 -0.39 0.27 -0.01 -0.01 -0.02 0.00 -0.33 0.25 0.05 11 1 0.38 -0.30 0.01 0.03 0.00 -0.01 -0.32 0.24 0.04 12 6 0.00 0.00 0.00 0.02 -0.01 -0.03 0.01 -0.01 -0.01 13 1 0.00 0.00 -0.00 0.02 -0.02 -0.02 0.00 -0.00 -0.01 14 1 -0.00 -0.00 -0.00 0.13 -0.09 0.16 0.07 -0.04 0.08 15 1 0.08 -0.07 -0.06 0.39 -0.24 0.00 0.29 -0.13 0.04 16 1 -0.09 0.07 0.06 0.31 -0.27 0.02 0.19 -0.22 0.06 17 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 17 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1407.2474 1441.5866 1464.8790 Red. masses -- 1.2711 1.0769 1.1894 Frc consts -- 1.4831 1.3186 1.5038 IR Inten -- 1.1891 31.6634 1.0249 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.01 0.02 -0.02 -0.07 0.03 -0.03 0.00 2 6 -0.05 0.04 0.01 -0.02 0.01 0.01 -0.00 0.00 -0.00 3 6 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 4 6 0.07 -0.06 -0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 1 -0.22 0.43 0.22 0.00 0.01 0.01 -0.00 0.01 0.00 6 1 -0.16 0.16 0.48 0.00 -0.00 -0.00 -0.00 0.00 0.01 7 1 -0.45 0.11 0.25 -0.01 -0.00 0.01 -0.01 0.00 0.00 8 1 -0.06 0.04 0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.00 9 1 -0.06 0.05 0.00 0.00 0.00 -0.00 0.02 -0.02 0.00 10 1 0.14 -0.12 -0.04 -0.01 -0.08 -0.08 -0.01 -0.01 -0.02 11 1 0.15 -0.10 -0.04 0.07 0.02 -0.09 0.00 0.01 -0.02 12 6 -0.00 0.00 0.01 -0.01 0.00 -0.01 -0.09 0.06 -0.05 13 1 -0.02 0.02 0.01 -0.06 0.05 -0.00 0.56 -0.42 -0.13 14 1 -0.04 0.03 -0.05 -0.03 0.02 -0.06 0.26 -0.18 0.60 15 1 -0.15 0.06 -0.03 0.29 0.37 0.51 -0.05 0.06 0.05 16 1 -0.09 0.12 -0.04 -0.23 -0.32 0.57 -0.07 0.03 0.05 17 35 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 18 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1476.3901 1488.7648 1489.4202 Red. masses -- 1.0560 1.0398 1.0724 Frc consts -- 1.3562 1.3578 1.4017 IR Inten -- 1.8316 10.5200 1.4485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 2 6 0.01 -0.00 0.04 0.00 0.00 -0.00 -0.02 0.01 -0.06 3 6 0.00 -0.01 -0.05 -0.01 -0.02 0.00 0.02 -0.01 0.00 4 6 0.01 -0.01 0.02 -0.03 -0.04 0.00 0.02 -0.01 0.03 5 1 -0.18 -0.11 -0.22 0.41 -0.26 0.06 -0.30 -0.14 -0.33 6 1 -0.06 0.06 0.17 0.41 0.57 -0.03 -0.11 0.06 0.27 7 1 0.03 0.18 -0.25 -0.36 0.34 -0.10 0.06 0.26 -0.36 8 1 0.21 0.26 0.38 -0.02 0.01 0.03 -0.03 0.04 0.03 9 1 -0.16 -0.24 0.42 0.01 -0.01 -0.04 -0.05 0.02 0.04 10 1 -0.17 -0.17 -0.26 -0.01 0.03 0.02 0.25 0.22 0.35 11 1 0.09 0.19 -0.29 0.02 -0.03 0.02 -0.11 -0.27 0.39 12 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 14 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 15 1 -0.02 -0.02 -0.03 0.01 -0.00 -0.00 0.03 0.04 0.05 16 1 0.01 0.03 -0.03 -0.00 0.00 0.01 -0.02 -0.04 0.06 17 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 17 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1504.2039 3003.2776 3013.7938 Red. masses -- 1.0927 1.0582 1.0534 Frc consts -- 1.4567 5.6233 5.6374 IR Inten -- 15.4960 25.5542 33.4409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 2 6 -0.00 -0.00 -0.04 -0.00 0.00 -0.02 0.00 -0.00 0.05 3 6 -0.02 0.01 -0.07 0.01 -0.00 0.06 0.00 0.00 0.02 4 6 -0.01 0.01 -0.02 -0.01 0.00 -0.00 0.01 -0.01 -0.02 5 1 0.20 0.13 0.25 -0.00 0.00 -0.00 -0.13 -0.20 0.19 6 1 0.06 -0.05 -0.18 0.07 -0.05 0.05 -0.15 0.10 -0.11 7 1 -0.05 -0.20 0.28 -0.00 0.00 -0.00 0.17 0.21 0.16 8 1 0.26 0.22 0.34 0.27 0.44 -0.41 0.09 0.14 -0.13 9 1 -0.11 -0.28 0.38 -0.36 -0.42 -0.34 -0.14 -0.16 -0.13 10 1 0.17 0.16 0.25 -0.11 -0.17 0.16 0.24 0.39 -0.37 11 1 -0.09 -0.19 0.28 0.14 0.16 0.13 -0.30 -0.34 -0.28 12 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.02 0.03 0.03 0.00 0.00 -0.00 -0.04 -0.07 0.06 16 1 -0.02 -0.02 0.04 0.00 -0.00 -0.00 0.05 0.06 0.05 17 35 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 17 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 40 41 42 A A A Frequencies -- 3017.3452 3023.7528 3041.2726 Red. masses -- 1.0406 1.1005 1.0621 Frc consts -- 5.5818 5.9284 5.7880 IR Inten -- 80.5363 8.3481 23.4280 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 -0.02 -0.01 -0.06 2 6 0.00 -0.00 0.03 -0.03 -0.03 -0.00 0.01 0.01 -0.01 3 6 0.00 0.00 0.01 0.05 0.06 -0.01 0.00 0.01 -0.00 4 6 -0.02 0.02 0.03 -0.01 -0.02 0.00 -0.00 -0.00 0.00 5 1 0.23 0.35 -0.33 0.06 0.09 -0.09 0.02 0.03 -0.03 6 1 0.32 -0.22 0.23 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 7 1 -0.29 -0.34 -0.27 0.08 0.10 0.08 0.01 0.01 0.01 8 1 0.03 0.05 -0.04 -0.24 -0.39 0.40 -0.04 -0.07 0.07 9 1 -0.06 -0.07 -0.06 -0.33 -0.37 -0.33 -0.01 -0.02 -0.02 10 1 0.14 0.23 -0.21 0.11 0.18 -0.19 -0.07 -0.12 0.12 11 1 -0.17 -0.19 -0.16 0.20 0.23 0.20 0.01 0.01 0.00 12 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 15 1 -0.02 -0.03 0.03 -0.02 -0.03 0.03 -0.24 -0.37 0.35 16 1 0.03 0.03 0.02 -0.05 -0.06 -0.05 0.43 0.51 0.42 17 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 17 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 3047.3998 3068.6007 3074.5180 Red. masses -- 1.1004 1.1013 1.1027 Frc consts -- 6.0210 6.1100 6.1415 IR Inten -- 12.2489 27.5548 146.1388 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.05 0.06 -0.01 0.01 0.02 -0.00 2 6 -0.04 -0.06 0.00 0.02 0.03 -0.00 0.01 0.02 -0.00 3 6 -0.02 -0.03 0.00 0.00 0.00 -0.00 0.02 0.02 -0.00 4 6 0.01 0.02 -0.00 -0.02 -0.03 0.00 0.05 0.07 -0.01 5 1 -0.07 -0.10 0.11 0.11 0.16 -0.16 -0.26 -0.39 0.40 6 1 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 7 1 -0.09 -0.11 -0.09 0.13 0.16 0.14 -0.33 -0.40 -0.34 8 1 0.10 0.17 -0.17 -0.01 -0.02 0.02 -0.09 -0.15 0.15 9 1 0.16 0.18 0.15 -0.02 -0.01 -0.01 -0.13 -0.14 -0.12 10 1 0.19 0.31 -0.31 -0.11 -0.18 0.18 -0.07 -0.12 0.11 11 1 0.31 0.35 0.30 -0.15 -0.18 -0.15 -0.10 -0.11 -0.10 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.19 -0.30 0.30 -0.26 -0.41 0.42 -0.07 -0.11 0.12 16 1 -0.09 -0.10 -0.09 -0.29 -0.34 -0.30 -0.08 -0.10 -0.09 17 35 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 47 48 A A A Frequencies -- 3079.8395 3231.2314 3350.2860 Red. masses -- 1.1012 1.0525 1.1234 Frc consts -- 6.1543 6.4747 7.4292 IR Inten -- 67.3933 7.3008 7.0291 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 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.05 0.03 -0.07 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 1 -0.16 -0.22 0.21 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 0.62 -0.43 0.41 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 0.18 0.25 0.18 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.03 -0.04 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.04 0.04 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 -0.05 0.04 -0.02 0.03 -0.03 -0.09 13 1 0.00 -0.00 0.00 0.05 -0.03 0.67 0.07 -0.04 0.73 14 1 0.00 -0.00 -0.00 0.49 -0.37 -0.41 -0.44 0.34 0.36 15 1 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 16 1 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 17 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 35 and mass 78.91834 Atom 18 has atomic number 17 and mass 34.96885 Molecular mass: 184.97326 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1915.284104 2835.920245 4553.083922 X 0.977235 -0.212099 -0.005038 Y 0.212129 0.977222 0.006181 Z 0.003612 -0.007109 0.999968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04522 0.03054 0.01902 Rotational constants (GHZ): 0.94228 0.63639 0.39638 1 imaginary frequencies ignored. Zero-point vibrational energy 393323.8 (Joules/Mol) 94.00665 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.51 97.47 121.01 165.80 171.96 (Kelvin) 198.04 310.89 346.28 442.72 571.21 611.90 1041.85 1115.82 1216.63 1235.47 1320.04 1328.28 1420.36 1490.12 1506.42 1543.37 1601.88 1666.08 1780.81 1860.85 1882.39 1914.17 1970.90 2015.55 2024.72 2074.12 2107.63 2124.20 2142.00 2142.94 2164.21 4321.05 4336.18 4341.29 4350.51 4375.71 4384.53 4415.03 4423.55 4431.20 4649.02 4820.31 Zero-point correction= 0.149809 (Hartree/Particle) Thermal correction to Energy= 0.159901 Thermal correction to Enthalpy= 0.160845 Thermal correction to Gibbs Free Energy= 0.110823 Sum of electronic and zero-point Energies= -3231.644877 Sum of electronic and thermal Energies= -3231.634785 Sum of electronic and thermal Enthalpies= -3231.633841 Sum of electronic and thermal Free Energies= -3231.683863 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.339 32.658 105.280 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.551 Rotational 0.889 2.981 31.581 Vibrational 98.562 26.697 32.147 Vibration 1 0.593 1.985 6.217 Vibration 2 0.598 1.970 4.218 Vibration 3 0.601 1.960 3.793 Vibration 4 0.608 1.937 3.179 Vibration 5 0.609 1.933 3.108 Vibration 6 0.614 1.916 2.836 Vibration 7 0.645 1.817 1.992 Vibration 8 0.658 1.778 1.798 Vibration 9 0.698 1.659 1.375 Vibration 10 0.764 1.477 0.974 Vibration 11 0.787 1.415 0.874 Q Log10(Q) Ln(Q) Total Bot 0.105908D-50 -50.975071 -117.374438 Total V=0 0.855627D+18 17.932284 41.290611 Vib (Bot) 0.601658D-65 -65.220650 -150.176096 Vib (Bot) 1 0.839167D+01 0.923848 2.127239 Vib (Bot) 2 0.304539D+01 0.483643 1.113629 Vib (Bot) 3 0.244696D+01 0.388627 0.894848 Vib (Bot) 4 0.177526D+01 0.249261 0.573946 Vib (Bot) 5 0.171005D+01 0.233008 0.536522 Vib (Bot) 6 0.147816D+01 0.169723 0.390801 Vib (Bot) 7 0.916924D+00 -0.037667 -0.086731 Vib (Bot) 8 0.814464D+00 -0.089128 -0.205225 Vib (Bot) 9 0.615347D+00 -0.210880 -0.485570 Vib (Bot) 10 0.449922D+00 -0.346863 -0.798682 Vib (Bot) 11 0.411196D+00 -0.385952 -0.888686 Vib (V=0) 0.486077D+04 3.686705 8.488952 Vib (V=0) 1 0.890655D+01 0.949709 2.186787 Vib (V=0) 2 0.358616D+01 0.554630 1.277083 Vib (V=0) 3 0.299752D+01 0.476763 1.097787 Vib (V=0) 4 0.234433D+01 0.370018 0.851998 Vib (V=0) 5 0.228165D+01 0.358248 0.824897 Vib (V=0) 6 0.206044D+01 0.313960 0.722919 Vib (V=0) 7 0.154439D+01 0.188757 0.434629 Vib (V=0) 8 0.145569D+01 0.163070 0.375483 Vib (V=0) 9 0.129288D+01 0.111557 0.256869 Vib (V=0) 10 0.117263D+01 0.069161 0.159248 Vib (V=0) 11 0.114737D+01 0.059702 0.137468 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.988820D+08 7.995117 18.409438 Rotational 0.178017D+07 6.250462 14.392221 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010846 0.000001640 -0.000037907 2 6 0.000000875 -0.000001915 0.000006128 3 6 0.000010275 -0.000008111 0.000008205 4 6 0.000000197 0.000002039 -0.000005924 5 1 0.000004198 0.000004467 0.000002864 6 1 -0.000010068 0.000007934 -0.000000423 7 1 0.000002546 0.000000926 -0.000001474 8 1 -0.000000684 0.000004857 -0.000003737 9 1 -0.000006800 -0.000005435 0.000003068 10 1 0.000008597 -0.000006256 -0.000011308 11 1 0.000006172 0.000003829 -0.000014077 12 6 0.000025429 -0.000058545 0.000033071 13 1 -0.000002118 -0.000005962 -0.000014145 14 1 -0.000013421 -0.000003870 0.000015994 15 1 0.000004905 0.000015871 0.000010585 16 1 -0.000018724 -0.000013475 0.000027578 17 35 -0.000008425 0.000013446 -0.000011386 18 17 0.000007893 0.000048559 -0.000007112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058545 RMS 0.000015578 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024196 RMS 0.000007504 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01637 0.00087 0.00197 0.00233 0.00278 Eigenvalues --- 0.00579 0.01012 0.01168 0.01213 0.01348 Eigenvalues --- 0.02681 0.03151 0.03322 0.03813 0.03828 Eigenvalues --- 0.03900 0.04497 0.04510 0.06224 0.06545 Eigenvalues --- 0.06955 0.07115 0.09423 0.10139 0.10959 Eigenvalues --- 0.11938 0.11999 0.13077 0.13257 0.15737 Eigenvalues --- 0.15837 0.19507 0.22632 0.27684 0.28330 Eigenvalues --- 0.29304 0.29980 0.31767 0.31950 0.32283 Eigenvalues --- 0.32736 0.32784 0.32843 0.32976 0.33066 Eigenvalues --- 0.33401 0.33930 0.34127 Eigenvectors required to have negative eigenvalues: R17 R16 D18 D14 D10 1 -0.53513 0.52426 0.28010 0.27976 0.26732 D11 D15 D19 R21 R20 1 -0.20436 -0.19192 -0.19158 -0.15672 0.14944 Angle between quadratic step and forces= 68.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099452 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88154 0.00002 0.00000 -0.00000 -0.00000 2.88154 R2 2.81868 -0.00002 0.00000 -0.00024 -0.00024 2.81844 R3 2.06508 -0.00001 0.00000 0.00002 0.00002 2.06510 R4 2.06612 -0.00000 0.00000 0.00004 0.00004 2.06616 R5 2.88612 -0.00000 0.00000 0.00001 0.00001 2.88613 R6 2.06912 0.00001 0.00000 0.00001 0.00001 2.06913 R7 2.06869 0.00000 0.00000 0.00002 0.00002 2.06872 R8 2.88682 -0.00001 0.00000 -0.00003 -0.00003 2.88679 R9 2.07024 -0.00001 0.00000 -0.00002 -0.00002 2.07022 R10 2.07018 -0.00000 0.00000 -0.00001 -0.00001 2.07017 R11 2.06639 0.00000 0.00000 -0.00000 -0.00000 2.06639 R12 2.06428 -0.00001 0.00000 -0.00003 -0.00003 2.06425 R13 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06640 R14 2.02704 0.00002 0.00000 0.00004 0.00004 2.02708 R15 2.03008 0.00001 0.00000 0.00004 0.00004 2.03013 R16 4.90300 -0.00001 0.00000 0.00116 0.00116 4.90416 R17 4.67497 0.00002 0.00000 0.00051 0.00051 4.67548 R18 5.08809 0.00000 0.00000 0.00004 0.00004 5.08813 R19 4.86023 0.00001 0.00000 0.00057 0.00057 4.86080 R20 5.19178 0.00000 0.00000 0.00009 0.00009 5.19187 R21 4.97371 0.00001 0.00000 0.00053 0.00053 4.97423 A1 1.98821 0.00001 0.00000 0.00027 0.00027 1.98848 A2 1.93039 0.00000 0.00000 0.00002 0.00002 1.93041 A3 1.92623 0.00000 0.00000 0.00024 0.00024 1.92647 A4 1.89011 -0.00001 0.00000 -0.00016 -0.00016 1.88995 A5 1.87810 -0.00000 0.00000 0.00002 0.00002 1.87812 A6 1.84442 -0.00001 0.00000 -0.00045 -0.00045 1.84397 A7 1.96904 -0.00002 0.00000 -0.00008 -0.00008 1.96896 A8 1.90159 0.00002 0.00000 0.00015 0.00015 1.90174 A9 1.90156 0.00001 0.00000 0.00008 0.00008 1.90164 A10 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91251 A11 1.91229 0.00000 0.00000 -0.00002 -0.00002 1.91227 A12 1.86384 -0.00001 0.00000 -0.00014 -0.00014 1.86370 A13 1.96873 -0.00001 0.00000 -0.00001 -0.00001 1.96872 A14 1.90543 -0.00000 0.00000 -0.00003 -0.00003 1.90540 A15 1.90622 0.00000 0.00000 -0.00001 -0.00001 1.90621 A16 1.91270 0.00000 0.00000 0.00005 0.00005 1.91275 A17 1.91294 0.00000 0.00000 0.00003 0.00003 1.91297 A18 1.85428 -0.00000 0.00000 -0.00003 -0.00003 1.85425 A19 1.93704 0.00000 0.00000 0.00001 0.00001 1.93705 A20 1.94540 -0.00001 0.00000 -0.00008 -0.00008 1.94532 A21 1.93691 0.00000 0.00000 0.00002 0.00002 1.93693 A22 1.88166 0.00000 0.00000 0.00001 0.00001 1.88167 A23 1.87845 0.00000 0.00000 0.00004 0.00004 1.87850 A24 1.88167 0.00000 0.00000 -0.00000 -0.00000 1.88167 A25 2.12336 0.00001 0.00000 0.00007 0.00007 2.12343 A26 2.10546 -0.00000 0.00000 -0.00011 -0.00011 2.10535 A27 1.75202 -0.00000 0.00000 0.00054 0.00054 1.75256 A28 1.74300 0.00001 0.00000 0.00043 0.00043 1.74343 A29 2.05428 -0.00001 0.00000 0.00005 0.00005 2.05434 A30 2.78266 -0.00001 0.00000 -0.00095 -0.00095 2.78172 A31 2.48934 -0.00000 0.00000 0.00016 0.00016 2.48950 A32 2.37292 -0.00000 0.00000 0.00013 0.00013 2.37305 A33 0.68880 0.00000 0.00000 0.00002 0.00002 0.68882 A34 0.72137 0.00000 0.00000 -0.00006 -0.00006 0.72132 D1 3.13433 0.00000 0.00000 0.00069 0.00069 3.13502 D2 1.00625 0.00000 0.00000 0.00064 0.00064 1.00689 D3 -1.02109 0.00000 0.00000 0.00068 0.00068 -1.02041 D4 -1.01523 0.00000 0.00000 0.00070 0.00070 -1.01453 D5 3.13987 0.00001 0.00000 0.00065 0.00065 3.14052 D6 1.11253 0.00000 0.00000 0.00068 0.00068 1.11321 D7 1.01952 -0.00000 0.00000 0.00030 0.00030 1.01981 D8 -1.10856 -0.00000 0.00000 0.00025 0.00025 -1.10832 D9 -3.13590 -0.00001 0.00000 0.00028 0.00028 -3.13562 D10 -0.04381 -0.00000 0.00000 0.00158 0.00158 -0.04222 D11 3.11193 -0.00000 0.00000 0.00098 0.00098 3.11291 D12 1.50420 0.00000 0.00000 0.00129 0.00129 1.50549 D13 -1.57446 -0.00000 0.00000 0.00125 0.00125 -1.57321 D14 -2.19944 -0.00001 0.00000 0.00149 0.00149 -2.19795 D15 0.95630 -0.00001 0.00000 0.00089 0.00089 0.95718 D16 -0.65143 -0.00001 0.00000 0.00120 0.00120 -0.65024 D17 2.55310 -0.00001 0.00000 0.00115 0.00115 2.55425 D18 2.09759 0.00001 0.00000 0.00208 0.00208 2.09967 D19 -1.02987 0.00001 0.00000 0.00148 0.00148 -1.02838 D20 -2.63760 0.00001 0.00000 0.00179 0.00179 -2.63580 D21 0.56693 0.00001 0.00000 0.00175 0.00175 0.56868 D22 3.14005 -0.00000 0.00000 0.00012 0.00012 3.14017 D23 1.00921 -0.00000 0.00000 0.00009 0.00009 1.00929 D24 -1.01142 -0.00000 0.00000 0.00015 0.00015 -1.01128 D25 -1.02122 0.00001 0.00000 0.00026 0.00026 -1.02096 D26 3.13112 0.00000 0.00000 0.00023 0.00023 3.13134 D27 1.11049 0.00001 0.00000 0.00028 0.00028 1.11077 D28 1.01835 -0.00000 0.00000 0.00008 0.00008 1.01843 D29 -1.11250 -0.00000 0.00000 0.00005 0.00005 -1.11245 D30 -3.13313 -0.00000 0.00000 0.00011 0.00011 -3.13302 D31 1.04415 0.00000 0.00000 0.00009 0.00009 1.04424 D32 -3.14138 0.00000 0.00000 0.00006 0.00006 -3.14133 D33 -1.04380 -0.00000 0.00000 0.00001 0.00001 -1.04379 D34 -3.11229 0.00000 0.00000 0.00008 0.00008 -3.11221 D35 -1.01464 -0.00000 0.00000 0.00005 0.00005 -1.01459 D36 1.08294 -0.00000 0.00000 0.00001 0.00001 1.08295 D37 -1.08378 0.00000 0.00000 0.00009 0.00009 -1.08369 D38 1.01387 0.00000 0.00000 0.00006 0.00006 1.01393 D39 3.11145 -0.00000 0.00000 0.00002 0.00002 3.11147 D40 0.43194 0.00001 0.00000 0.00150 0.00150 0.43344 D41 0.13865 -0.00001 0.00000 -0.00160 -0.00160 0.13705 D42 0.57262 0.00000 0.00000 -0.00003 -0.00003 0.57259 D43 -0.13930 0.00001 0.00000 0.00161 0.00161 -0.13769 D44 -0.46148 -0.00001 0.00000 -0.00125 -0.00125 -0.46273 D45 -0.11819 0.00001 0.00000 0.00137 0.00137 -0.11682 D46 0.11909 -0.00001 0.00000 -0.00138 -0.00138 0.11770 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004330 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-9.496537D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5248 -DE/DX = 0.0 ! ! R2 R(1,12) 1.4915 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5273 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0947 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5276 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0935 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0924 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0935 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0727 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0743 -DE/DX = 0.0 ! ! R16 R(12,17) 2.5952 -DE/DX = 0.0 ! ! R17 R(12,18) 2.4742 -DE/DX = 0.0 ! ! R18 R(13,17) 2.6925 -DE/DX = 0.0 ! ! R19 R(13,18) 2.5722 -DE/DX = 0.0 ! ! R20 R(14,17) 2.7474 -DE/DX = 0.0 ! ! R21 R(14,18) 2.6323 -DE/DX = 0.0 ! ! A1 A(2,1,12) 113.9314 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.6046 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.3785 -DE/DX = 0.0 ! ! A4 A(12,1,15) 108.286 -DE/DX = 0.0 ! ! A5 A(12,1,16) 107.6085 -DE/DX = 0.0 ! ! A6 A(15,1,16) 105.6516 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8131 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.9619 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.956 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.579 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.565 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.7821 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.7996 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.1717 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.2178 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.5924 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.605 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.2406 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9849 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.4585 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.9779 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.8117 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.63 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.8119 -DE/DX = 0.0 ! ! A25 A(1,12,13) 121.6634 -DE/DX = 0.0 ! ! A26 A(1,12,14) 120.6275 -DE/DX = 0.0 ! ! A27 A(1,12,17) 100.4144 -DE/DX = 0.0 ! ! A28 A(1,12,18) 99.891 -DE/DX = 0.0 ! ! A29 A(13,12,14) 117.7047 -DE/DX = 0.0 ! ! A30 A(17,12,18) 159.3807 -DE/DX = 0.0 ! ! A31 A(17,13,18) 142.6379 -DE/DX = 0.0 ! ! A32 A(17,14,18) 135.9659 -DE/DX = 0.0 ! ! A33 A(13,17,14) 39.4662 -DE/DX = 0.0 ! ! A34 A(13,18,14) 41.3283 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.6237 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) 57.6907 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) -58.4653 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -58.1285 -DE/DX = 0.0 ! ! D5 D(15,1,2,10) 179.9384 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) 63.7824 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 58.431 -DE/DX = 0.0 ! ! D8 D(16,1,2,10) -63.502 -DE/DX = 0.0 ! ! D9 D(16,1,2,11) -179.658 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -2.4191 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 178.3567 -DE/DX = 0.0 ! ! D12 D(2,1,12,17) 86.2583 -DE/DX = 0.0 ! ! D13 D(2,1,12,18) -90.138 -DE/DX = 0.0 ! ! D14 D(15,1,12,13) -125.9333 -DE/DX = 0.0 ! ! D15 D(15,1,12,14) 54.8426 -DE/DX = 0.0 ! ! D16 D(15,1,12,17) -37.2558 -DE/DX = 0.0 ! ! D17 D(15,1,12,18) 146.3478 -DE/DX = 0.0 ! ! D18 D(16,1,12,13) 120.3021 -DE/DX = 0.0 ! ! D19 D(16,1,12,14) -58.9221 -DE/DX = 0.0 ! ! D20 D(16,1,12,17) -151.0205 -DE/DX = 0.0 ! ! D21 D(16,1,12,18) 32.5832 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 179.9186 -DE/DX = 0.0 ! ! D23 D(1,2,3,8) 57.8283 -DE/DX = 0.0 ! ! D24 D(1,2,3,9) -57.942 -DE/DX = 0.0 ! ! D25 D(10,2,3,4) -58.4969 -DE/DX = 0.0 ! ! D26 D(10,2,3,8) 179.4128 -DE/DX = 0.0 ! ! D27 D(10,2,3,9) 63.6425 -DE/DX = 0.0 ! ! D28 D(11,2,3,4) 58.3517 -DE/DX = 0.0 ! ! D29 D(11,2,3,8) -63.7386 -DE/DX = 0.0 ! ! D30 D(11,2,3,9) -179.5089 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 59.8305 -DE/DX = 0.0 ! ! D32 D(2,3,4,6) -179.9849 -DE/DX = 0.0 ! ! D33 D(2,3,4,7) -59.8047 -DE/DX = 0.0 ! ! D34 D(8,3,4,5) -178.3163 -DE/DX = 0.0 ! ! D35 D(8,3,4,6) -58.1317 -DE/DX = 0.0 ! ! D36 D(8,3,4,7) 62.0484 -DE/DX = 0.0 ! ! D37 D(9,3,4,5) -62.0908 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) 58.0938 -DE/DX = 0.0 ! ! D39 D(9,3,4,7) 178.274 -DE/DX = 0.0 ! ! D40 D(12,13,17,18) 24.8341 -DE/DX = 0.0 ! ! D41 D(18,13,17,14) 7.8522 -DE/DX = 0.0 ! ! D42 D(14,13,18,12) 32.8071 -DE/DX = 0.0 ! ! D43 D(17,13,18,14) -7.8888 -DE/DX = 0.0 ! ! D44 D(12,14,17,18) -26.5123 -DE/DX = 0.0 ! ! D45 D(18,14,17,13) -6.6933 -DE/DX = 0.0 ! ! D46 D(17,14,18,13) 6.744 -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 0.326229D+01 0.829192D+01 0.276589D+02 x 0.193900D+01 0.492844D+01 0.164395D+02 y -0.254849D+01 -0.647760D+01 -0.216070D+02 z 0.622948D+00 0.158338D+01 0.528157D+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 0.183068D+03 0.271279D+02 0.301839D+02 aniso 0.126730D+03 0.187794D+02 0.208949D+02 xx 0.193540D+03 0.286796D+02 0.319104D+02 yx 0.569841D+02 0.844418D+01 0.939541D+01 yy 0.222689D+03 0.329991D+02 0.367164D+02 zx 0.168232D+01 0.249294D+00 0.277377D+00 zy -0.302808D+01 -0.448715D+00 -0.499263D+00 zz 0.132977D+03 0.197051D+02 0.219249D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 -0.00000000 6 1.75135451 -1.47010962 1.75351947 6 1.88980025 -0.33714095 4.40435121 6 3.64139214 -1.81287059 6.16159092 1 5.56910623 -1.85703171 5.41865842 1 3.70934813 -0.96831034 8.04397376 1 3.00560506 -3.76810016 6.36860714 1 -0.01352812 -0.27182945 5.21610777 1 2.53114484 1.62683152 4.27338514 1 3.64537136 -1.52266530 0.92214023 1 1.09556554 -3.42861152 1.87055558 6 -0.15536293 -1.05669298 -2.60849083 1 0.94778790 -2.66041506 -3.17419919 1 -1.37024851 -0.20975337 -3.99701206 1 -1.90982690 0.08117188 0.78136046 1 0.62282667 1.96372409 -0.15725724 35 -3.68472917 -4.40467658 -1.99692789 17 3.31792057 1.32010781 -4.64380542 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.326229D+01 0.829192D+01 0.276589D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.326229D+01 0.829192D+01 0.276589D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.183068D+03 0.271279D+02 0.301839D+02 aniso 0.126730D+03 0.187794D+02 0.208949D+02 xx 0.207825D+03 0.307964D+02 0.342656D+02 yx 0.623555D+02 0.924013D+01 0.102810D+02 yy 0.183893D+03 0.272501D+02 0.303198D+02 zx -0.221102D+02 -0.327639D+01 -0.364548D+01 zy -0.185058D+02 -0.274228D+01 -0.305119D+01 zz 0.157488D+03 0.233373D+02 0.259663D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H11Br1Cl1(1-)\ESSELMA N\03-Sep-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-311+G(2d,p) Freq\\C5H11BrCl(-1) (water)\\-1,1\C,0.,0.,0.\C,0.90009 6,-0.742881,-0.981384\C,2.019123,-1.51782,-0.288708\C,2.919318,-2.2636 4,-1.272114\H,3.394046,-1.570207,-1.971757\H,3.71091,-2.809867,-0.7541 43\H,2.344402,-2.984872,-1.859497\H,1.579482,-2.229216,0.418963\H,2.62 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HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 39 minutes 36.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 30.0 seconds. File lengths (MBytes): RWF= 208 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 16:58:59 2026.