Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135401/Gau-1972726.inp" -scrdir="/scratch/webmo-1704971/135401/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1972727. 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 29-May-2024 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity Temperature=358 ----------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2,112=358000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C5H10 cis-2-pentene C1 (85 C) ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.53606 B2 1.50233 B3 1.33299 B4 1.50051 B5 1.09503 B6 1.0948 B7 1.08979 B8 1.08767 B9 1.08869 B10 1.09175 B11 1.09699 B12 1.09268 B13 1.09242 B14 1.09324 A1 112.53542 A2 128.23234 A3 128.0007 A4 110.69934 A5 110.66182 A6 113.02133 A7 117.15819 A8 114.61604 A9 109.57121 A10 108.61038 A11 111.08019 A12 110.98525 A13 111.10372 D1 120.96357 D2 0.56849 D3 119.36821 D4 -122.77671 D5 -1.6525 D6 -179.63145 D7 -58.39047 D8 123.97512 D9 -120.42802 D10 177.17282 D11 -62.4912 D12 57.20851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 estimate D2E/DX2 ! ! R2 R(1,13) 1.0927 estimate D2E/DX2 ! ! R3 R(1,14) 1.0924 estimate D2E/DX2 ! ! R4 R(1,15) 1.0932 estimate D2E/DX2 ! ! R5 R(2,3) 1.5023 estimate D2E/DX2 ! ! R6 R(2,11) 1.0917 estimate D2E/DX2 ! ! R7 R(2,12) 1.097 estimate D2E/DX2 ! ! R8 R(3,4) 1.333 estimate D2E/DX2 ! ! R9 R(3,10) 1.0887 estimate D2E/DX2 ! ! R10 R(4,5) 1.5005 estimate D2E/DX2 ! ! R11 R(4,9) 1.0877 estimate D2E/DX2 ! ! R12 R(5,6) 1.095 estimate D2E/DX2 ! ! R13 R(5,7) 1.0948 estimate D2E/DX2 ! ! R14 R(5,8) 1.0898 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.0802 estimate D2E/DX2 ! ! A2 A(2,1,14) 110.9852 estimate D2E/DX2 ! ! A3 A(2,1,15) 111.1037 estimate D2E/DX2 ! ! A4 A(13,1,14) 108.1317 estimate D2E/DX2 ! ! A5 A(13,1,15) 107.7747 estimate D2E/DX2 ! ! A6 A(14,1,15) 107.615 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.5354 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.5712 estimate D2E/DX2 ! ! A9 A(1,2,12) 108.6104 estimate D2E/DX2 ! ! A10 A(3,2,11) 110.9749 estimate D2E/DX2 ! ! A11 A(3,2,12) 108.7243 estimate D2E/DX2 ! ! A12 A(11,2,12) 106.1939 estimate D2E/DX2 ! ! A13 A(2,3,4) 128.2323 estimate D2E/DX2 ! ! A14 A(2,3,10) 114.616 estimate D2E/DX2 ! ! A15 A(4,3,10) 117.1487 estimate D2E/DX2 ! ! A16 A(3,4,5) 128.0007 estimate D2E/DX2 ! ! A17 A(3,4,9) 117.1582 estimate D2E/DX2 ! ! A18 A(5,4,9) 114.8408 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.6993 estimate D2E/DX2 ! ! A20 A(4,5,7) 110.6618 estimate D2E/DX2 ! ! A21 A(4,5,8) 113.0213 estimate D2E/DX2 ! ! A22 A(6,5,7) 106.5136 estimate D2E/DX2 ! ! A23 A(6,5,8) 107.7857 estimate D2E/DX2 ! ! A24 A(7,5,8) 107.8869 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 177.1728 estimate D2E/DX2 ! ! D2 D(13,1,2,11) -58.8521 estimate D2E/DX2 ! ! D3 D(13,1,2,12) 56.7448 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -62.4912 estimate D2E/DX2 ! ! D5 D(14,1,2,11) 61.4839 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 177.0808 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 57.2085 estimate D2E/DX2 ! ! D8 D(15,1,2,11) -178.8164 estimate D2E/DX2 ! ! D9 D(15,1,2,12) -63.2195 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 120.9636 estimate D2E/DX2 ! ! D11 D(1,2,3,10) -58.3905 estimate D2E/DX2 ! ! D12 D(11,2,3,4) -2.2307 estimate D2E/DX2 ! ! D13 D(11,2,3,10) 178.4153 estimate D2E/DX2 ! ! D14 D(12,2,3,4) -118.674 estimate D2E/DX2 ! ! D15 D(12,2,3,10) 61.9719 estimate D2E/DX2 ! ! D16 D(2,3,4,5) 0.5685 estimate D2E/DX2 ! ! D17 D(2,3,4,9) -179.6315 estimate D2E/DX2 ! ! D18 D(10,3,4,5) 179.9085 estimate D2E/DX2 ! ! D19 D(10,3,4,9) -0.2914 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 119.3682 estimate D2E/DX2 ! ! D21 D(3,4,5,7) -122.7767 estimate D2E/DX2 ! ! D22 D(3,4,5,8) -1.6525 estimate D2E/DX2 ! ! D23 D(9,4,5,6) -60.4358 estimate D2E/DX2 ! ! D24 D(9,4,5,7) 57.4193 estimate D2E/DX2 ! ! D25 D(9,4,5,8) 178.5435 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= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.536056 3 6 0 1.387618 0.000000 2.111832 4 6 0 1.943088 0.897861 2.925565 5 6 0 1.322094 2.141508 3.490573 6 1 0 1.304148 2.102438 4.584757 7 1 0 1.910599 3.024239 3.220316 8 1 0 0.300613 2.302018 3.146411 9 1 0 2.972221 0.721928 3.230446 10 1 0 2.005283 -0.842908 1.806485 11 1 0 -0.574857 0.853060 1.901768 12 1 0 -0.526527 -0.896438 1.886140 13 1 0 -1.018314 -0.050288 -0.393009 14 1 0 0.471107 0.904648 -0.391227 15 1 0 0.552368 -0.857387 -0.393628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536056 0.000000 3 C 2.526918 1.502331 0.000000 4 C 3.625007 2.551956 1.332991 0.000000 5 C 4.303265 3.186554 2.547799 1.500509 0.000000 6 H 5.209706 3.926273 3.246932 2.147596 1.095028 7 H 4.813195 3.953877 3.263169 2.146956 1.094801 8 H 3.910186 2.825402 2.747948 2.172132 1.089786 9 H 4.448714 3.496603 2.069649 1.087666 2.192212 10 H 2.827551 2.191982 1.088688 2.070383 3.494230 11 H 2.162151 1.091750 2.150150 2.718495 2.789771 12 H 2.153685 1.096992 2.125673 3.224735 3.901374 13 H 1.092679 2.181922 3.473508 4.547727 5.036237 14 H 1.092423 2.180539 2.814904 3.628758 4.162015 15 H 1.093236 2.182637 2.776703 4.004003 4.967179 6 7 8 9 10 6 H 0.000000 7 H 1.754764 0.000000 8 H 1.765150 1.766103 0.000000 9 H 2.553905 2.535307 3.105034 0.000000 10 H 4.109190 4.118581 3.819929 2.326230 0.000000 11 H 3.505714 3.553882 2.101205 3.790032 3.089095 12 H 4.430255 4.805343 3.535897 4.082585 2.533628 13 H 5.899678 5.575604 4.449764 5.445192 3.822062 14 H 5.185467 4.428097 3.807439 4.405165 3.199623 15 H 5.840381 5.474706 4.751536 4.635066 2.636602 11 12 13 14 15 11 H 0.000000 12 H 1.750235 0.000000 13 H 2.505732 2.480392 0.000000 14 H 2.520819 3.070112 1.769260 0.000000 15 H 3.076542 2.522475 1.765914 1.763909 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 2.200717 -0.276510 -0.406229 2 6 0 1.011241 -0.197566 0.562473 3 6 0 -0.014056 0.813506 0.134105 4 6 0 -1.302959 0.615201 -0.142062 5 6 0 -2.072373 -0.671807 -0.086022 6 1 0 -2.893609 -0.600720 0.634814 7 1 0 -2.528468 -0.891790 -1.056679 8 1 0 -1.455622 -1.525166 0.195101 9 1 0 -1.885155 1.482827 -0.444205 10 1 0 0.365172 1.828971 0.032825 11 1 0 0.562566 -1.186807 0.672064 12 1 0 1.386156 0.080022 1.555335 13 1 0 2.954179 -0.981521 -0.046781 14 1 0 1.876901 -0.601199 -1.397747 15 1 0 2.682457 0.698440 -0.518320 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2785947 2.5511697 2.3345557 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 171.0862813875 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 2.60D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 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. SCF Done: E(RB3LYP) = -196.601338961 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0050 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16886 -10.16610 -10.16363 -10.16283 -10.15920 Alpha occ. eigenvalues -- -0.80646 -0.75308 -0.68457 -0.62000 -0.52800 Alpha occ. eigenvalues -- -0.48302 -0.43766 -0.42990 -0.41214 -0.38556 Alpha occ. eigenvalues -- -0.37322 -0.37054 -0.34427 -0.32586 -0.24674 Alpha virt. eigenvalues -- 0.00200 0.01218 0.02370 0.02778 0.03696 Alpha virt. eigenvalues -- 0.04933 0.05392 0.06239 0.07023 0.07519 Alpha virt. eigenvalues -- 0.08856 0.09190 0.10100 0.10584 0.11640 Alpha virt. eigenvalues -- 0.13403 0.14480 0.14889 0.15123 0.16433 Alpha virt. eigenvalues -- 0.17846 0.18118 0.18919 0.20684 0.21315 Alpha virt. eigenvalues -- 0.22699 0.23379 0.23739 0.24974 0.25298 Alpha virt. eigenvalues -- 0.25825 0.26729 0.30335 0.33406 0.40258 Alpha virt. eigenvalues -- 0.40349 0.41229 0.42434 0.43115 0.44634 Alpha virt. eigenvalues -- 0.47268 0.48167 0.51690 0.52602 0.53859 Alpha virt. eigenvalues -- 0.54301 0.56240 0.57530 0.58941 0.60960 Alpha virt. eigenvalues -- 0.62149 0.62574 0.63741 0.64662 0.64736 Alpha virt. eigenvalues -- 0.65066 0.69404 0.70330 0.71279 0.73029 Alpha virt. eigenvalues -- 0.74056 0.75397 0.76531 0.78217 0.80963 Alpha virt. eigenvalues -- 0.84394 0.84747 0.89728 0.92739 0.95866 Alpha virt. eigenvalues -- 0.97291 1.03182 1.04001 1.06564 1.07961 Alpha virt. eigenvalues -- 1.12441 1.16141 1.18049 1.22099 1.23452 Alpha virt. eigenvalues -- 1.26284 1.27736 1.30579 1.32347 1.37721 Alpha virt. eigenvalues -- 1.41034 1.44008 1.45231 1.47744 1.48515 Alpha virt. eigenvalues -- 1.52287 1.60861 1.67215 1.73223 1.74636 Alpha virt. eigenvalues -- 1.76248 1.79783 1.83645 1.85712 1.92575 Alpha virt. eigenvalues -- 1.97291 2.03823 2.07662 2.15153 2.16892 Alpha virt. eigenvalues -- 2.19170 2.20639 2.23833 2.24897 2.30041 Alpha virt. eigenvalues -- 2.30626 2.33405 2.34265 2.36193 2.39215 Alpha virt. eigenvalues -- 2.43042 2.45964 2.53729 2.54479 2.56662 Alpha virt. eigenvalues -- 2.62667 2.65189 2.66182 2.67728 2.73062 Alpha virt. eigenvalues -- 2.76896 2.78608 2.80220 2.83874 2.86135 Alpha virt. eigenvalues -- 2.92636 3.00567 3.03301 3.13952 3.16132 Alpha virt. eigenvalues -- 3.18426 3.21267 3.24775 3.25430 3.29124 Alpha virt. eigenvalues -- 3.30412 3.34258 3.37587 3.39381 3.41188 Alpha virt. eigenvalues -- 3.44403 3.44995 3.49246 3.51257 3.54590 Alpha virt. eigenvalues -- 3.56025 3.59027 3.60426 3.62421 3.64891 Alpha virt. eigenvalues -- 3.72499 3.75459 3.77692 3.82363 3.88734 Alpha virt. eigenvalues -- 3.96677 4.21354 4.22350 4.23774 4.24510 Alpha virt. eigenvalues -- 4.31735 4.42701 4.45054 4.50042 4.91899 Alpha virt. eigenvalues -- 23.73694 23.92111 23.99202 24.04614 24.22085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076413 0.195665 -0.037249 0.037800 0.005720 -0.002041 2 C 0.195665 5.156112 0.215192 -0.024584 -0.115088 0.004675 3 C -0.037249 0.215192 4.990381 0.588978 -0.003160 0.001196 4 C 0.037800 -0.024584 0.588978 4.884950 0.282563 -0.050362 5 C 0.005720 -0.115088 -0.003160 0.282563 5.115335 0.411854 6 H -0.002041 0.004675 0.001196 -0.050362 0.411854 0.583316 7 H 0.001189 0.004582 -0.011414 -0.037360 0.405605 -0.038293 8 H 0.001456 -0.014425 0.015570 -0.068001 0.428896 -0.029975 9 H -0.000943 0.010659 -0.031539 0.393519 -0.051321 -0.002610 10 H -0.001198 -0.062322 0.381240 -0.013665 0.013043 -0.000327 11 H -0.016414 0.412414 -0.077926 0.019226 -0.008111 -0.000381 12 H -0.068040 0.449891 -0.052136 -0.004654 0.004614 0.000276 13 H 0.395985 -0.042903 0.031384 -0.007337 0.000717 0.000005 14 H 0.419149 -0.028550 -0.016698 0.001308 -0.000140 0.000009 15 H 0.438573 -0.056882 -0.019774 0.009452 -0.001099 0.000002 7 8 9 10 11 12 1 C 0.001189 0.001456 -0.000943 -0.001198 -0.016414 -0.068040 2 C 0.004582 -0.014425 0.010659 -0.062322 0.412414 0.449891 3 C -0.011414 0.015570 -0.031539 0.381240 -0.077926 -0.052136 4 C -0.037360 -0.068001 0.393519 -0.013665 0.019226 -0.004654 5 C 0.405605 0.428896 -0.051321 0.013043 -0.008111 0.004614 6 H -0.038293 -0.029975 -0.002610 -0.000327 -0.000381 0.000276 7 H 0.586391 -0.029501 -0.003180 -0.000191 0.000072 -0.000177 8 H -0.029501 0.578859 0.007104 -0.000167 0.006987 -0.000155 9 H -0.003180 0.007104 0.618267 -0.014651 -0.000197 -0.000326 10 H -0.000191 -0.000167 -0.014651 0.618592 0.008098 -0.004174 11 H 0.000072 0.006987 -0.000197 0.008098 0.620466 -0.040853 12 H -0.000177 -0.000155 -0.000326 -0.004174 -0.040853 0.611273 13 H -0.000014 0.000039 0.000030 -0.000480 -0.005376 -0.004874 14 H -0.000086 0.000042 -0.000075 0.000241 -0.006993 0.008079 15 H 0.000007 0.000000 -0.000044 0.003973 0.007726 -0.005993 13 14 15 1 C 0.395985 0.419149 0.438573 2 C -0.042903 -0.028550 -0.056882 3 C 0.031384 -0.016698 -0.019774 4 C -0.007337 0.001308 0.009452 5 C 0.000717 -0.000140 -0.001099 6 H 0.000005 0.000009 0.000002 7 H -0.000014 -0.000086 0.000007 8 H 0.000039 0.000042 0.000000 9 H 0.000030 -0.000075 -0.000044 10 H -0.000480 0.000241 0.003973 11 H -0.005376 -0.006993 0.007726 12 H -0.004874 0.008079 -0.005993 13 H 0.580987 -0.029292 -0.030175 14 H -0.029292 0.568335 -0.033225 15 H -0.030175 -0.033225 0.574952 Mulliken charges: 1 1 C -0.446066 2 C -0.104437 3 C 0.025955 4 C -0.011835 5 C -0.489427 6 H 0.122657 7 H 0.122372 8 H 0.103271 9 H 0.075307 10 H 0.071988 11 H 0.081262 12 H 0.107247 13 H 0.111303 14 H 0.117895 15 H 0.112507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.104361 2 C 0.084072 3 C 0.097944 4 C 0.063472 5 C -0.141128 Electronic spatial extent (au): = 593.8525 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0167 Y= -0.2760 Z= 0.0691 Tot= 0.2850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5507 YY= -33.1821 ZZ= -35.0406 XY= 0.3311 XZ= 0.9160 YZ= -0.2954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0404 YY= 0.4091 ZZ= -1.4495 XY= 0.3311 XZ= 0.9160 YZ= -0.2954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1273 YYY= 0.9075 ZZZ= 0.2155 XYY= 0.8695 XXY= 0.7384 XXZ= 0.4530 XZZ= 0.1540 YZZ= -1.6744 YYZ= -0.5132 XYZ= 0.5815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -607.5755 YYYY= -142.7805 ZZZZ= -88.8729 XXXY= -2.3770 XXXZ= 3.9569 YYYX= -0.5551 YYYZ= -2.6713 ZZZX= 2.9531 ZZZY= 1.7968 XXYY= -124.5158 XXZZ= -115.5873 YYZZ= -41.4063 XXYZ= -1.7636 YYXZ= 1.9668 ZZXY= 1.7037 N-N= 1.710862813875D+02 E-N=-7.969574378389D+02 KE= 1.956143540897D+02 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 -0.000001106 0.000001298 0.000002195 2 6 -0.000001052 -0.000000599 -0.000003082 3 6 0.000002003 -0.000000303 0.000000901 4 6 -0.000000968 0.000002399 0.000000644 5 6 -0.000001749 -0.000003525 0.000000956 6 1 0.000000529 -0.000000102 -0.000000122 7 1 -0.000000566 0.000001011 -0.000000478 8 1 0.000000344 0.000000269 -0.000000575 9 1 0.000000180 0.000000080 -0.000000644 10 1 0.000000856 0.000001015 -0.000000471 11 1 -0.000000310 0.000000190 0.000000808 12 1 0.000001044 -0.000000891 0.000000873 13 1 0.000000130 -0.000000701 -0.000000285 14 1 -0.000000124 0.000000297 -0.000000095 15 1 0.000000789 -0.000000436 -0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003525 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002171 RMS 0.000000555 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00289 0.00735 0.00759 0.01654 0.01667 Eigenvalues --- 0.02975 0.04064 0.05433 0.05450 0.05472 Eigenvalues --- 0.06955 0.07317 0.09371 0.12860 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21923 0.22000 0.22000 Eigenvalues --- 0.28871 0.32134 0.32324 0.34017 0.34238 Eigenvalues --- 0.34264 0.34441 0.34505 0.34534 0.34611 Eigenvalues --- 0.34837 0.34965 0.35084 0.58805 RFO step: Lambda= 0.00000000D+00 EMin= 2.88992158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90273 -0.00000 0.00000 -0.00000 -0.00000 2.90272 R2 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R3 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R4 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R5 2.83899 0.00000 0.00000 0.00000 0.00000 2.83900 R6 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 R7 2.07301 0.00000 0.00000 0.00000 0.00000 2.07302 R8 2.51899 -0.00000 0.00000 -0.00000 -0.00000 2.51899 R9 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R10 2.83555 -0.00000 0.00000 -0.00001 -0.00001 2.83554 R11 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R12 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R13 2.06887 0.00000 0.00000 0.00000 0.00000 2.06888 R14 2.05940 -0.00000 0.00000 -0.00000 -0.00000 2.05940 A1 1.93872 0.00000 0.00000 0.00001 0.00001 1.93872 A2 1.93706 0.00000 0.00000 0.00000 0.00000 1.93706 A3 1.93913 -0.00000 0.00000 -0.00000 -0.00000 1.93912 A4 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88726 A5 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A6 1.87824 -0.00000 0.00000 -0.00000 -0.00000 1.87823 A7 1.96411 0.00000 0.00000 0.00000 0.00000 1.96411 A8 1.91238 0.00000 0.00000 0.00000 0.00000 1.91238 A9 1.89561 0.00000 0.00000 0.00001 0.00001 1.89562 A10 1.93688 -0.00000 0.00000 -0.00000 -0.00000 1.93688 A11 1.89760 -0.00000 0.00000 -0.00001 -0.00001 1.89759 A12 1.85343 -0.00000 0.00000 0.00000 0.00000 1.85343 A13 2.23808 -0.00000 0.00000 -0.00000 -0.00000 2.23807 A14 2.00043 0.00000 0.00000 0.00000 0.00000 2.00043 A15 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A16 2.23403 -0.00000 0.00000 -0.00000 -0.00000 2.23403 A17 2.04480 -0.00000 0.00000 -0.00000 -0.00000 2.04479 A18 2.00435 0.00000 0.00000 0.00001 0.00001 2.00436 A19 1.93207 0.00000 0.00000 0.00000 0.00000 1.93207 A20 1.93141 -0.00000 0.00000 -0.00001 -0.00001 1.93141 A21 1.97259 0.00000 0.00000 0.00000 0.00000 1.97260 A22 1.85901 0.00000 0.00000 -0.00000 -0.00000 1.85901 A23 1.88122 0.00000 0.00000 0.00001 0.00001 1.88123 A24 1.88298 -0.00000 0.00000 -0.00001 -0.00001 1.88297 D1 3.09225 -0.00000 0.00000 -0.00001 -0.00001 3.09224 D2 -1.02716 -0.00000 0.00000 -0.00001 -0.00001 -1.02717 D3 0.99038 0.00000 0.00000 -0.00001 -0.00001 0.99038 D4 -1.09068 0.00000 0.00000 -0.00000 -0.00000 -1.09068 D5 1.07310 -0.00000 0.00000 -0.00001 -0.00001 1.07309 D6 3.09064 0.00000 0.00000 -0.00000 -0.00000 3.09064 D7 0.99848 -0.00000 0.00000 -0.00001 -0.00001 0.99847 D8 -3.12093 -0.00000 0.00000 -0.00001 -0.00001 -3.12094 D9 -1.10339 0.00000 0.00000 -0.00000 -0.00000 -1.10339 D10 2.11121 -0.00000 0.00000 -0.00001 -0.00001 2.11120 D11 -1.01911 -0.00000 0.00000 -0.00000 -0.00000 -1.01911 D12 -0.03893 -0.00000 0.00000 -0.00001 -0.00001 -0.03894 D13 3.11393 -0.00000 0.00000 -0.00000 -0.00000 3.11393 D14 -2.07125 0.00000 0.00000 -0.00001 -0.00001 -2.07126 D15 1.08161 0.00000 0.00000 0.00000 0.00000 1.08161 D16 0.00992 -0.00000 0.00000 -0.00001 -0.00001 0.00991 D17 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D18 3.14000 -0.00000 0.00000 -0.00002 -0.00002 3.13998 D19 -0.00509 -0.00000 0.00000 -0.00001 -0.00001 -0.00509 D20 2.08337 0.00000 0.00000 0.00000 0.00000 2.08337 D21 -2.14286 0.00000 0.00000 0.00000 0.00000 -2.14286 D22 -0.02884 -0.00000 0.00000 -0.00001 -0.00001 -0.02885 D23 -1.05480 0.00000 0.00000 -0.00000 -0.00000 -1.05481 D24 1.00216 0.00000 0.00000 -0.00000 -0.00000 1.00215 D25 3.11617 -0.00000 0.00000 -0.00002 -0.00002 3.11615 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.364369D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5023 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,12) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.333 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0887 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5005 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0877 -DE/DX = 0.0 ! ! R12 R(5,6) 1.095 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0948 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.0802 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.9852 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.1037 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.1317 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.7747 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.615 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5354 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.5712 -DE/DX = 0.0 ! ! A9 A(1,2,12) 108.6104 -DE/DX = 0.0 ! ! A10 A(3,2,11) 110.9749 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.7243 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.1939 -DE/DX = 0.0 ! ! A13 A(2,3,4) 128.2323 -DE/DX = 0.0 ! ! A14 A(2,3,10) 114.616 -DE/DX = 0.0 ! ! A15 A(4,3,10) 117.1487 -DE/DX = 0.0 ! ! A16 A(3,4,5) 128.0007 -DE/DX = 0.0 ! ! A17 A(3,4,9) 117.1582 -DE/DX = 0.0 ! ! A18 A(5,4,9) 114.8408 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.6993 -DE/DX = 0.0 ! ! A20 A(4,5,7) 110.6618 -DE/DX = 0.0 ! ! A21 A(4,5,8) 113.0213 -DE/DX = 0.0 ! ! A22 A(6,5,7) 106.5136 -DE/DX = 0.0 ! ! A23 A(6,5,8) 107.7857 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.8869 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 177.1728 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -58.8521 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 56.7448 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -62.4912 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 61.4839 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 177.0808 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 57.2085 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -178.8164 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -63.2195 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 120.9636 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -58.3905 -DE/DX = 0.0 ! ! D12 D(11,2,3,4) -2.2307 -DE/DX = 0.0 ! ! D13 D(11,2,3,10) 178.4153 -DE/DX = 0.0 ! ! D14 D(12,2,3,4) -118.674 -DE/DX = 0.0 ! ! D15 D(12,2,3,10) 61.9719 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 0.5685 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -179.6315 -DE/DX = 0.0 ! ! D18 D(10,3,4,5) 179.9085 -DE/DX = 0.0 ! ! D19 D(10,3,4,9) -0.2914 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 119.3682 -DE/DX = 0.0 ! ! D21 D(3,4,5,7) -122.7767 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -1.6525 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -60.4358 -DE/DX = 0.0 ! ! D24 D(9,4,5,7) 57.4193 -DE/DX = 0.0 ! ! D25 D(9,4,5,8) 178.5435 -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 -0.000000 -0.000000 1.536056 3 6 0 1.387618 -0.000000 2.111832 4 6 0 1.943088 0.897861 2.925565 5 6 0 1.322094 2.141508 3.490573 6 1 0 1.304148 2.102438 4.584757 7 1 0 1.910599 3.024239 3.220316 8 1 0 0.300613 2.302018 3.146411 9 1 0 2.972221 0.721928 3.230446 10 1 0 2.005283 -0.842908 1.806485 11 1 0 -0.574857 0.853060 1.901768 12 1 0 -0.526527 -0.896438 1.886140 13 1 0 -1.018314 -0.050288 -0.393009 14 1 0 0.471107 0.904648 -0.391227 15 1 0 0.552368 -0.857387 -0.393628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536056 0.000000 3 C 2.526918 1.502331 0.000000 4 C 3.625007 2.551956 1.332991 0.000000 5 C 4.303265 3.186554 2.547799 1.500509 0.000000 6 H 5.209706 3.926273 3.246932 2.147596 1.095028 7 H 4.813195 3.953877 3.263169 2.146956 1.094801 8 H 3.910186 2.825402 2.747948 2.172132 1.089786 9 H 4.448714 3.496603 2.069649 1.087666 2.192212 10 H 2.827551 2.191982 1.088688 2.070383 3.494230 11 H 2.162151 1.091750 2.150150 2.718495 2.789771 12 H 2.153685 1.096992 2.125673 3.224735 3.901374 13 H 1.092679 2.181922 3.473508 4.547727 5.036237 14 H 1.092423 2.180539 2.814904 3.628758 4.162015 15 H 1.093236 2.182637 2.776703 4.004003 4.967179 6 7 8 9 10 6 H 0.000000 7 H 1.754764 0.000000 8 H 1.765150 1.766103 0.000000 9 H 2.553905 2.535307 3.105034 0.000000 10 H 4.109190 4.118581 3.819929 2.326230 0.000000 11 H 3.505714 3.553882 2.101205 3.790032 3.089095 12 H 4.430255 4.805343 3.535897 4.082585 2.533628 13 H 5.899678 5.575604 4.449764 5.445192 3.822062 14 H 5.185467 4.428097 3.807439 4.405165 3.199623 15 H 5.840381 5.474706 4.751536 4.635066 2.636602 11 12 13 14 15 11 H 0.000000 12 H 1.750235 0.000000 13 H 2.505732 2.480392 0.000000 14 H 2.520819 3.070112 1.769260 0.000000 15 H 3.076542 2.522475 1.765914 1.763909 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 2.200717 -0.276510 -0.406229 2 6 0 1.011241 -0.197566 0.562473 3 6 0 -0.014056 0.813506 0.134105 4 6 0 -1.302959 0.615201 -0.142062 5 6 0 -2.072373 -0.671807 -0.086022 6 1 0 -2.893609 -0.600720 0.634814 7 1 0 -2.528468 -0.891790 -1.056679 8 1 0 -1.455622 -1.525166 0.195101 9 1 0 -1.885155 1.482827 -0.444205 10 1 0 0.365172 1.828971 0.032825 11 1 0 0.562566 -1.186807 0.672064 12 1 0 1.386156 0.080022 1.555335 13 1 0 2.954179 -0.981521 -0.046781 14 1 0 1.876901 -0.601199 -1.397747 15 1 0 2.682457 0.698440 -0.518320 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2785947 2.5511697 2.3345557 B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,3,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.53605627 B2=1.50233141 B3=1.33299063 B4=1.50050924 B5=1.09502807 B6=1.09480143 B7=1.08978626 B8=1.08766633 B9=1.08868769 B10=1.09174961 B11=1.09699194 B12=1.09267944 B13=1.09242315 B14=1.09323617 A1=112.5354224 A2=128.2323402 A3=128.0007033 A4=110.6993352 A5=110.6618224 A6=113.0213265 A7=117.158189 A8=114.6160357 A9=109.5712059 A10=108.6103792 A11=111.0801899 A12=110.9852475 A13=111.1037242 D1=120.9635732 D2=0.5684923 D3=119.36821 D4=-122.7767098 D5=-1.65249678 D6=-179.6314505 D7=-58.39047393 D8=123.9751236 D9=-120.4280229 D10=177.1728179 D11=-62.49119679 D12=57.20850581 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H10\BESSELMAN\29-May- 2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity Temperature= 358\\C5H10 cis-2-pentene C1 (85 C)\\0,1\C,0.,0.,0.\C,0.,0.,1.536056273 \C,1.3876175419,0.,2.1118316015\C,1.9430883918,0.8978606332,2.92556524 7\C,1.3220936041,2.1415082841,3.4905731854\H,1.3041476286,2.1024375506 ,4.5847568479\H,1.9105985461,3.0242389189,3.2203163826\H,0.300612796,2 .302017882,3.1464108558\H,2.9722206452,0.7219277786,3.2304463549\H,2.0 052828435,-0.8429081793,1.806485469\H,-0.574857309,0.8530597044,1.9017 684756\H,-0.5265268418,-0.8964384502,1.886140399\H,-1.0183141394,-0.05 02881428,-0.3930086219\H,0.4711067196,0.9046481987,-0.3912268375\H,0.5 523679506,-0.8573867884,-0.3936278264\\Version=ES64L-G16RevC.01\State= 1-A\HF=-196.601339\RMSD=2.089e-09\RMSF=1.128e-06\Dipole=-0.089552,0.06 53685,0.0166629\Quadrupole=0.2926375,0.3703065,-0.662944,-0.0041527,0. 5386166,0.9367442\PG=C01 [X(C5H10)]\\@ The archive entry for this job was punched. WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 1 minutes 52.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 53.4 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed May 29 08:29:02 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=358000/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/135401/Gau-1972727.chk" ----------------------------- C5H10 cis-2-pentene C1 (85 C) ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.536056273 C,0,1.3876175419,0.,2.1118316015 C,0,1.9430883918,0.8978606332,2.925565247 C,0,1.3220936041,2.1415082841,3.4905731854 H,0,1.3041476286,2.1024375506,4.5847568479 H,0,1.9105985461,3.0242389189,3.2203163826 H,0,0.300612796,2.302017882,3.1464108558 H,0,2.9722206452,0.7219277786,3.2304463549 H,0,2.0052828435,-0.8429081793,1.806485469 H,0,-0.574857309,0.8530597044,1.9017684756 H,0,-0.5265268418,-0.8964384502,1.886140399 H,0,-1.0183141394,-0.0502881428,-0.3930086219 H,0,0.4711067196,0.9046481987,-0.3912268375 H,0,0.5523679506,-0.8573867884,-0.3936278264 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0927 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0924 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5023 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0917 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.333 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5005 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.095 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0948 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0898 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.0802 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.9852 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.1037 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.1317 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.7747 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.615 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.5354 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 109.5712 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 108.6104 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 110.9749 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 108.7243 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 106.1939 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 128.2323 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 114.616 calculate D2E/DX2 analytically ! ! A15 A(4,3,10) 117.1487 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 128.0007 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 117.1582 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 114.8408 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.6993 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 110.6618 calculate D2E/DX2 analytically ! ! A21 A(4,5,8) 113.0213 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 106.5136 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 107.7857 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 107.8869 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 177.1728 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,11) -58.8521 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 56.7448 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -62.4912 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,11) 61.4839 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 177.0808 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 57.2085 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,11) -178.8164 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -63.2195 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 120.9636 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,10) -58.3905 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,4) -2.2307 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,10) 178.4153 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,4) -118.674 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,10) 61.9719 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) 0.5685 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) -179.6315 calculate D2E/DX2 analytically ! ! D18 D(10,3,4,5) 179.9085 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,9) -0.2914 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 119.3682 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,7) -122.7767 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) -1.6525 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) -60.4358 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,7) 57.4193 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,8) 178.5435 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.000000 2 6 0 -0.000000 0.000000 1.536056 3 6 0 1.387618 -0.000000 2.111832 4 6 0 1.943088 0.897861 2.925565 5 6 0 1.322094 2.141508 3.490573 6 1 0 1.304148 2.102438 4.584757 7 1 0 1.910599 3.024239 3.220316 8 1 0 0.300613 2.302018 3.146411 9 1 0 2.972221 0.721928 3.230446 10 1 0 2.005283 -0.842908 1.806485 11 1 0 -0.574857 0.853060 1.901768 12 1 0 -0.526527 -0.896438 1.886140 13 1 0 -1.018314 -0.050288 -0.393009 14 1 0 0.471107 0.904648 -0.391227 15 1 0 0.552368 -0.857387 -0.393628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536056 0.000000 3 C 2.526918 1.502331 0.000000 4 C 3.625007 2.551956 1.332991 0.000000 5 C 4.303265 3.186554 2.547799 1.500509 0.000000 6 H 5.209706 3.926273 3.246932 2.147596 1.095028 7 H 4.813195 3.953877 3.263169 2.146956 1.094801 8 H 3.910186 2.825402 2.747948 2.172132 1.089786 9 H 4.448714 3.496603 2.069649 1.087666 2.192212 10 H 2.827551 2.191982 1.088688 2.070383 3.494230 11 H 2.162151 1.091750 2.150150 2.718495 2.789771 12 H 2.153685 1.096992 2.125673 3.224735 3.901374 13 H 1.092679 2.181922 3.473508 4.547727 5.036237 14 H 1.092423 2.180539 2.814904 3.628758 4.162015 15 H 1.093236 2.182637 2.776703 4.004003 4.967179 6 7 8 9 10 6 H 0.000000 7 H 1.754764 0.000000 8 H 1.765150 1.766103 0.000000 9 H 2.553905 2.535307 3.105034 0.000000 10 H 4.109190 4.118581 3.819929 2.326230 0.000000 11 H 3.505714 3.553882 2.101205 3.790032 3.089095 12 H 4.430255 4.805343 3.535897 4.082585 2.533628 13 H 5.899678 5.575604 4.449764 5.445192 3.822062 14 H 5.185467 4.428097 3.807439 4.405165 3.199623 15 H 5.840381 5.474706 4.751536 4.635066 2.636602 11 12 13 14 15 11 H 0.000000 12 H 1.750235 0.000000 13 H 2.505732 2.480392 0.000000 14 H 2.520819 3.070112 1.769260 0.000000 15 H 3.076542 2.522475 1.765914 1.763909 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 2.200717 -0.276510 -0.406229 2 6 0 1.011241 -0.197566 0.562473 3 6 0 -0.014056 0.813506 0.134105 4 6 0 -1.302959 0.615201 -0.142062 5 6 0 -2.072373 -0.671807 -0.086022 6 1 0 -2.893609 -0.600720 0.634814 7 1 0 -2.528468 -0.891790 -1.056679 8 1 0 -1.455622 -1.525166 0.195101 9 1 0 -1.885155 1.482827 -0.444205 10 1 0 0.365172 1.828971 0.032825 11 1 0 0.562566 -1.186807 0.672064 12 1 0 1.386156 0.080022 1.555335 13 1 0 2.954179 -0.981521 -0.046781 14 1 0 1.876901 -0.601199 -1.397747 15 1 0 2.682457 0.698440 -0.518320 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2785947 2.5511697 2.3345557 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 171.0862813875 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 2.60D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135401/Gau-1972727.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. SCF Done: E(RB3LYP) = -196.601338961 A.U. after 1 cycles NFock= 1 Conv=0.72D-09 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 195 NOA= 20 NOB= 20 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.62284022D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.29D-15 2.08D-09 XBig12= 6.85D+01 4.42D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.29D-15 2.08D-09 XBig12= 1.08D+01 8.17D-01. 45 vectors produced by pass 2 Test12= 7.29D-15 2.08D-09 XBig12= 1.17D-01 5.94D-02. 45 vectors produced by pass 3 Test12= 7.29D-15 2.08D-09 XBig12= 2.46D-04 2.95D-03. 45 vectors produced by pass 4 Test12= 7.29D-15 2.08D-09 XBig12= 2.47D-07 5.13D-05. 20 vectors produced by pass 5 Test12= 7.29D-15 2.08D-09 XBig12= 2.81D-10 2.27D-06. 4 vectors produced by pass 6 Test12= 7.29D-15 2.08D-09 XBig12= 3.03D-13 7.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 249 with 48 vectors. Isotropic polarizability for W= 0.000000 63.96 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16886 -10.16610 -10.16363 -10.16283 -10.15920 Alpha occ. eigenvalues -- -0.80646 -0.75308 -0.68457 -0.62000 -0.52800 Alpha occ. eigenvalues -- -0.48302 -0.43766 -0.42990 -0.41214 -0.38556 Alpha occ. eigenvalues -- -0.37322 -0.37054 -0.34427 -0.32586 -0.24674 Alpha virt. eigenvalues -- 0.00200 0.01218 0.02370 0.02778 0.03696 Alpha virt. eigenvalues -- 0.04933 0.05392 0.06239 0.07023 0.07519 Alpha virt. eigenvalues -- 0.08856 0.09190 0.10100 0.10584 0.11640 Alpha virt. eigenvalues -- 0.13403 0.14480 0.14889 0.15123 0.16433 Alpha virt. eigenvalues -- 0.17846 0.18118 0.18919 0.20684 0.21315 Alpha virt. eigenvalues -- 0.22699 0.23379 0.23739 0.24974 0.25298 Alpha virt. eigenvalues -- 0.25825 0.26729 0.30335 0.33406 0.40258 Alpha virt. eigenvalues -- 0.40349 0.41229 0.42435 0.43115 0.44634 Alpha virt. eigenvalues -- 0.47268 0.48167 0.51690 0.52602 0.53859 Alpha virt. eigenvalues -- 0.54301 0.56240 0.57530 0.58941 0.60960 Alpha virt. eigenvalues -- 0.62149 0.62574 0.63741 0.64662 0.64736 Alpha virt. eigenvalues -- 0.65066 0.69404 0.70330 0.71279 0.73029 Alpha virt. eigenvalues -- 0.74056 0.75397 0.76531 0.78217 0.80963 Alpha virt. eigenvalues -- 0.84394 0.84747 0.89728 0.92739 0.95866 Alpha virt. eigenvalues -- 0.97291 1.03182 1.04001 1.06564 1.07961 Alpha virt. eigenvalues -- 1.12441 1.16141 1.18049 1.22099 1.23452 Alpha virt. eigenvalues -- 1.26284 1.27736 1.30579 1.32347 1.37721 Alpha virt. eigenvalues -- 1.41034 1.44008 1.45231 1.47744 1.48515 Alpha virt. eigenvalues -- 1.52287 1.60861 1.67215 1.73223 1.74636 Alpha virt. eigenvalues -- 1.76248 1.79783 1.83645 1.85712 1.92575 Alpha virt. eigenvalues -- 1.97291 2.03823 2.07662 2.15153 2.16892 Alpha virt. eigenvalues -- 2.19170 2.20639 2.23833 2.24897 2.30041 Alpha virt. eigenvalues -- 2.30626 2.33405 2.34265 2.36193 2.39215 Alpha virt. eigenvalues -- 2.43042 2.45964 2.53729 2.54479 2.56662 Alpha virt. eigenvalues -- 2.62667 2.65189 2.66182 2.67728 2.73062 Alpha virt. eigenvalues -- 2.76896 2.78608 2.80220 2.83874 2.86135 Alpha virt. eigenvalues -- 2.92636 3.00567 3.03301 3.13952 3.16132 Alpha virt. eigenvalues -- 3.18426 3.21267 3.24775 3.25430 3.29124 Alpha virt. eigenvalues -- 3.30412 3.34258 3.37587 3.39381 3.41188 Alpha virt. eigenvalues -- 3.44403 3.44995 3.49246 3.51257 3.54590 Alpha virt. eigenvalues -- 3.56025 3.59027 3.60426 3.62421 3.64891 Alpha virt. eigenvalues -- 3.72499 3.75459 3.77692 3.82363 3.88734 Alpha virt. eigenvalues -- 3.96677 4.21354 4.22350 4.23774 4.24510 Alpha virt. eigenvalues -- 4.31735 4.42701 4.45054 4.50042 4.91899 Alpha virt. eigenvalues -- 23.73694 23.92111 23.99202 24.04614 24.22085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076413 0.195665 -0.037249 0.037800 0.005720 -0.002041 2 C 0.195665 5.156112 0.215192 -0.024584 -0.115088 0.004675 3 C -0.037249 0.215192 4.990381 0.588978 -0.003160 0.001196 4 C 0.037800 -0.024584 0.588978 4.884951 0.282563 -0.050362 5 C 0.005720 -0.115088 -0.003160 0.282563 5.115335 0.411854 6 H -0.002041 0.004675 0.001196 -0.050362 0.411854 0.583316 7 H 0.001189 0.004582 -0.011414 -0.037360 0.405605 -0.038293 8 H 0.001456 -0.014425 0.015570 -0.068001 0.428896 -0.029975 9 H -0.000943 0.010659 -0.031539 0.393519 -0.051321 -0.002610 10 H -0.001198 -0.062322 0.381240 -0.013665 0.013043 -0.000327 11 H -0.016414 0.412414 -0.077926 0.019226 -0.008111 -0.000381 12 H -0.068040 0.449891 -0.052136 -0.004654 0.004614 0.000276 13 H 0.395985 -0.042903 0.031384 -0.007337 0.000717 0.000005 14 H 0.419149 -0.028550 -0.016698 0.001308 -0.000140 0.000009 15 H 0.438573 -0.056882 -0.019774 0.009452 -0.001099 0.000002 7 8 9 10 11 12 1 C 0.001189 0.001456 -0.000943 -0.001198 -0.016414 -0.068040 2 C 0.004582 -0.014425 0.010659 -0.062322 0.412414 0.449891 3 C -0.011414 0.015570 -0.031539 0.381240 -0.077926 -0.052136 4 C -0.037360 -0.068001 0.393519 -0.013665 0.019226 -0.004654 5 C 0.405605 0.428896 -0.051321 0.013043 -0.008111 0.004614 6 H -0.038293 -0.029975 -0.002610 -0.000327 -0.000381 0.000276 7 H 0.586391 -0.029501 -0.003180 -0.000191 0.000072 -0.000177 8 H -0.029501 0.578859 0.007104 -0.000167 0.006987 -0.000155 9 H -0.003180 0.007104 0.618267 -0.014651 -0.000197 -0.000326 10 H -0.000191 -0.000167 -0.014651 0.618592 0.008098 -0.004174 11 H 0.000072 0.006987 -0.000197 0.008098 0.620466 -0.040853 12 H -0.000177 -0.000155 -0.000326 -0.004174 -0.040853 0.611273 13 H -0.000014 0.000039 0.000030 -0.000480 -0.005376 -0.004874 14 H -0.000086 0.000042 -0.000075 0.000241 -0.006993 0.008079 15 H 0.000007 0.000000 -0.000044 0.003973 0.007726 -0.005993 13 14 15 1 C 0.395985 0.419149 0.438573 2 C -0.042903 -0.028550 -0.056882 3 C 0.031384 -0.016698 -0.019774 4 C -0.007337 0.001308 0.009452 5 C 0.000717 -0.000140 -0.001099 6 H 0.000005 0.000009 0.000002 7 H -0.000014 -0.000086 0.000007 8 H 0.000039 0.000042 0.000000 9 H 0.000030 -0.000075 -0.000044 10 H -0.000480 0.000241 0.003973 11 H -0.005376 -0.006993 0.007726 12 H -0.004874 0.008079 -0.005993 13 H 0.580987 -0.029292 -0.030175 14 H -0.029292 0.568335 -0.033225 15 H -0.030175 -0.033225 0.574952 Mulliken charges: 1 1 C -0.446067 2 C -0.104437 3 C 0.025955 4 C -0.011835 5 C -0.489427 6 H 0.122657 7 H 0.122372 8 H 0.103271 9 H 0.075307 10 H 0.071988 11 H 0.081262 12 H 0.107247 13 H 0.111303 14 H 0.117895 15 H 0.112507 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.104361 2 C 0.084072 3 C 0.097944 4 C 0.063472 5 C -0.141128 APT charges: 1 1 C 0.088038 2 C 0.091369 3 C -0.018916 4 C 0.016313 5 C 0.041583 6 H -0.016317 7 H -0.015377 8 H -0.008452 9 H -0.010407 10 H -0.008074 11 H -0.033157 12 H -0.047164 13 H -0.039503 14 H -0.017684 15 H -0.022252 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008600 2 C 0.011048 3 C -0.026990 4 C 0.005906 5 C 0.001437 Electronic spatial extent (au): = 593.8525 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0167 Y= -0.2760 Z= 0.0691 Tot= 0.2850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5507 YY= -33.1821 ZZ= -35.0406 XY= 0.3311 XZ= 0.9160 YZ= -0.2954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0404 YY= 0.4091 ZZ= -1.4495 XY= 0.3311 XZ= 0.9160 YZ= -0.2954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1273 YYY= 0.9075 ZZZ= 0.2155 XYY= 0.8695 XXY= 0.7384 XXZ= 0.4530 XZZ= 0.1540 YZZ= -1.6744 YYZ= -0.5132 XYZ= 0.5815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -607.5755 YYYY= -142.7805 ZZZZ= -88.8729 XXXY= -2.3770 XXXZ= 3.9569 YYYX= -0.5551 YYYZ= -2.6713 ZZZX= 2.9531 ZZZY= 1.7968 XXYY= -124.5158 XXZZ= -115.5874 YYZZ= -41.4063 XXYZ= -1.7636 YYXZ= 1.9668 ZZXY= 1.7037 N-N= 1.710862813875D+02 E-N=-7.969574383223D+02 KE= 1.956143542150D+02 Exact polarizability: 82.316 2.004 57.263 2.744 -0.390 52.304 Approx polarizability: 107.486 4.308 79.370 6.572 -0.123 75.333 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 --- -9.8274 -4.8300 -0.0008 0.0006 0.0007 5.1764 Low frequencies --- 56.5701 136.0531 215.4331 Diagonal vibrational polarizability: 1.6919558 0.7220821 4.2077562 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 -- 56.5696 136.0466 215.4330 Red. masses -- 2.2544 1.0408 1.1954 Frc consts -- 0.0043 0.0114 0.0327 IR Inten -- 0.1594 0.3855 0.0141 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.11 0.09 -0.00 0.03 -0.02 -0.03 -0.03 0.01 2 6 -0.03 -0.10 -0.11 0.01 -0.02 -0.01 -0.04 0.02 -0.01 3 6 0.01 -0.07 -0.11 0.00 -0.01 0.02 -0.01 0.06 -0.02 4 6 -0.02 -0.01 -0.02 0.00 -0.00 0.01 0.00 0.01 -0.02 5 6 -0.11 0.05 0.11 -0.02 0.01 0.01 0.08 -0.04 0.03 6 1 -0.02 0.14 0.21 -0.36 0.22 -0.40 0.09 -0.07 0.04 7 1 -0.24 0.05 0.18 0.45 -0.28 -0.14 0.08 -0.10 0.05 8 1 -0.14 0.02 0.08 -0.15 0.09 0.56 0.14 0.01 0.04 9 1 0.01 0.02 -0.03 0.02 -0.00 -0.02 -0.04 -0.03 -0.04 10 1 0.06 -0.10 -0.18 0.01 -0.02 0.01 -0.01 0.06 -0.03 11 1 -0.01 -0.14 -0.35 0.02 -0.03 -0.04 -0.10 0.04 -0.06 12 1 -0.21 -0.26 0.01 0.02 -0.05 -0.00 -0.05 -0.04 0.01 13 1 0.11 0.07 0.10 0.00 0.01 -0.07 -0.31 -0.45 -0.23 14 1 0.34 0.29 -0.03 -0.01 0.08 -0.04 -0.11 0.47 -0.13 15 1 0.14 0.15 0.37 -0.00 0.03 0.02 0.34 -0.16 0.41 4 5 6 A A A Frequencies -- 261.2519 301.2353 473.2476 Red. masses -- 2.2419 2.1155 2.2272 Frc consts -- 0.0902 0.1131 0.2939 IR Inten -- 0.0469 0.0229 1.3786 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.11 0.05 -0.12 0.04 0.01 0.10 -0.05 -0.03 2 6 -0.06 0.03 -0.15 -0.13 -0.12 -0.02 0.01 0.05 -0.08 3 6 -0.04 0.09 -0.07 0.02 0.03 0.02 -0.07 0.11 0.20 4 6 -0.09 0.07 0.16 0.05 0.06 -0.09 0.02 -0.05 -0.16 5 6 0.08 -0.04 -0.01 0.18 0.00 0.06 -0.05 -0.02 0.02 6 1 -0.06 -0.22 -0.15 0.23 -0.02 0.12 0.07 0.24 0.13 7 1 0.28 -0.05 -0.11 0.13 -0.17 0.13 -0.22 -0.18 0.14 8 1 0.16 0.03 0.02 0.29 0.11 0.12 -0.12 -0.03 0.15 9 1 -0.22 0.07 0.39 0.03 0.02 -0.17 -0.04 -0.07 -0.12 10 1 -0.08 0.11 0.02 0.13 -0.01 0.05 -0.22 0.20 0.52 11 1 -0.12 0.06 -0.19 -0.20 -0.11 -0.26 -0.05 0.05 -0.27 12 1 -0.15 -0.01 -0.10 -0.19 -0.35 0.06 0.06 -0.21 -0.03 13 1 0.05 -0.00 0.36 0.09 0.30 0.09 -0.01 -0.07 0.17 14 1 0.30 -0.35 0.07 -0.04 -0.17 0.06 0.19 -0.18 -0.02 15 1 0.10 -0.12 -0.08 -0.39 0.16 -0.12 0.20 -0.11 -0.11 7 8 9 A A A Frequencies -- 572.7345 717.9144 796.0861 Red. masses -- 2.3003 1.2365 1.2650 Frc consts -- 0.4446 0.3755 0.4723 IR Inten -- 5.4009 35.5422 4.2444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.03 -0.05 0.01 0.03 -0.04 -0.01 -0.02 2 6 -0.06 0.06 -0.03 -0.02 0.00 -0.03 -0.07 -0.02 -0.09 3 6 0.13 0.14 -0.04 0.04 -0.04 -0.08 -0.01 -0.00 0.07 4 6 0.16 -0.14 0.09 0.05 -0.03 -0.04 0.04 -0.03 0.02 5 6 -0.06 -0.07 -0.00 0.02 0.01 -0.01 0.02 0.01 0.01 6 1 -0.12 0.15 -0.09 0.09 0.25 0.04 -0.01 0.04 -0.03 7 1 -0.06 0.26 -0.08 -0.10 -0.10 0.07 0.04 0.13 -0.02 8 1 -0.41 -0.34 -0.07 -0.07 -0.02 0.11 -0.06 -0.06 -0.03 9 1 0.07 -0.22 0.02 -0.10 0.09 0.63 0.08 -0.08 -0.22 10 1 0.04 0.16 -0.19 -0.09 0.07 0.54 0.08 -0.05 -0.12 11 1 -0.31 0.14 -0.33 0.01 0.01 0.19 -0.06 0.04 0.40 12 1 -0.14 -0.25 0.09 -0.04 0.26 -0.09 0.27 0.29 -0.30 13 1 -0.07 0.04 0.05 -0.02 0.03 0.01 -0.05 0.11 0.25 14 1 -0.10 -0.04 0.06 -0.01 0.06 -0.00 0.44 0.06 -0.20 15 1 -0.09 0.01 -0.05 -0.10 0.04 0.10 -0.12 0.07 0.34 10 11 12 A A A Frequencies -- 862.3142 934.2877 1007.2385 Red. masses -- 2.0596 1.9943 1.2025 Frc consts -- 0.9023 1.0257 0.7188 IR Inten -- 1.1933 11.9461 0.6447 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 -0.03 0.11 -0.04 -0.04 0.03 0.00 -0.02 2 6 0.01 -0.11 0.09 -0.06 -0.03 0.07 -0.05 0.01 0.00 3 6 0.03 0.18 -0.04 -0.11 0.00 -0.02 0.04 -0.03 -0.07 4 6 -0.03 0.08 -0.03 -0.04 -0.11 0.02 0.01 0.02 0.05 5 6 -0.08 -0.10 -0.00 0.16 0.12 0.02 -0.02 -0.01 0.04 6 1 -0.07 -0.13 0.02 0.08 0.42 -0.10 -0.10 -0.20 -0.03 7 1 -0.09 -0.17 0.02 0.08 0.46 -0.03 0.10 0.10 -0.04 8 1 -0.05 -0.08 0.01 -0.18 -0.13 -0.03 0.02 -0.02 -0.07 9 1 -0.18 0.02 0.06 -0.24 -0.27 -0.04 0.20 -0.07 -0.56 10 1 0.08 0.18 0.03 -0.28 0.06 -0.04 -0.08 0.09 0.69 11 1 -0.24 0.03 0.29 -0.10 -0.00 0.08 -0.03 0.00 0.04 12 1 0.14 -0.02 0.02 -0.16 0.02 0.09 -0.15 0.14 0.00 13 1 0.44 0.15 -0.35 0.27 0.02 -0.29 0.03 -0.02 -0.06 14 1 0.10 0.20 -0.13 -0.04 0.07 -0.03 -0.03 0.00 0.00 15 1 -0.34 0.16 0.22 -0.06 0.04 -0.05 0.04 -0.00 -0.07 13 14 15 A A A Frequencies -- 1022.6962 1051.9461 1065.5056 Red. masses -- 2.3642 1.4084 1.5315 Frc consts -- 1.4569 0.9182 1.0244 IR Inten -- 3.2671 0.0410 1.9484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 0.13 0.00 -0.06 -0.00 -0.00 0.00 0.01 2 6 0.24 -0.05 -0.09 0.00 0.08 -0.00 0.01 -0.00 -0.01 3 6 -0.04 0.06 -0.07 0.01 -0.04 0.01 -0.01 0.01 0.02 4 6 -0.07 -0.02 0.02 0.02 -0.11 0.02 0.03 -0.02 -0.15 5 6 0.03 0.04 0.01 -0.05 0.10 -0.02 -0.03 0.03 0.15 6 1 -0.01 0.07 -0.04 0.04 -0.22 0.10 -0.34 -0.47 -0.17 7 1 0.04 0.18 -0.02 0.07 -0.23 -0.00 0.41 0.41 -0.16 8 1 -0.01 -0.00 -0.03 0.35 0.39 0.01 0.07 -0.06 -0.31 9 1 -0.16 -0.19 -0.32 0.29 0.08 0.06 -0.09 0.06 0.32 10 1 -0.31 0.19 0.22 -0.34 0.08 -0.07 -0.00 0.01 0.02 11 1 0.24 -0.06 -0.15 -0.32 0.21 -0.10 0.02 -0.01 -0.00 12 1 0.40 -0.22 -0.10 0.00 -0.13 0.05 0.01 -0.00 -0.01 13 1 -0.03 0.06 0.07 0.20 0.09 -0.11 -0.00 -0.00 -0.00 14 1 -0.10 0.07 0.08 0.07 0.12 -0.08 -0.02 0.00 0.01 15 1 -0.30 0.06 0.26 -0.24 0.08 0.17 -0.00 -0.00 -0.00 16 17 18 A A A Frequencies -- 1093.1819 1172.4185 1282.6381 Red. masses -- 1.6608 2.0660 1.1859 Frc consts -- 1.1694 1.6732 1.1495 IR Inten -- 4.3945 0.3496 0.1297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.13 0.02 0.08 0.01 -0.04 -0.07 -0.04 2 6 0.00 -0.01 0.17 -0.05 -0.15 -0.00 0.03 0.06 0.02 3 6 0.02 -0.00 -0.10 0.01 0.16 -0.02 0.01 0.02 0.02 4 6 -0.02 -0.01 0.00 0.03 -0.14 0.03 -0.01 -0.04 0.00 5 6 0.01 0.02 0.00 -0.06 0.09 -0.03 -0.02 0.02 -0.01 6 1 -0.00 -0.00 -0.01 0.04 -0.15 0.11 0.01 -0.01 0.03 7 1 0.02 0.02 -0.01 0.06 -0.18 -0.02 0.02 -0.00 -0.02 8 1 0.02 0.02 -0.01 0.32 0.38 0.01 0.11 0.13 0.01 9 1 -0.09 -0.03 0.09 -0.09 -0.23 0.02 -0.29 -0.24 -0.04 10 1 -0.13 0.08 0.14 -0.00 0.16 -0.04 0.45 -0.13 0.11 11 1 -0.07 -0.00 -0.09 0.31 -0.28 0.28 0.36 -0.12 -0.22 12 1 0.31 -0.38 0.15 0.02 0.16 -0.11 -0.44 0.14 0.17 13 1 -0.27 0.05 0.41 -0.17 -0.12 0.02 0.09 0.12 0.06 14 1 0.47 -0.14 -0.23 -0.11 -0.14 0.12 0.18 0.08 -0.16 15 1 0.23 -0.06 0.12 0.25 -0.07 -0.23 -0.13 0.01 0.20 19 20 21 A A A Frequencies -- 1302.6629 1340.1305 1407.5487 Red. masses -- 1.1459 1.3640 1.2218 Frc consts -- 1.1457 1.4433 1.4262 IR Inten -- 0.3056 5.6125 1.9519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.03 -0.05 0.04 -0.09 0.02 0.07 2 6 0.02 -0.04 0.02 -0.13 0.08 0.03 0.03 -0.01 -0.01 3 6 -0.04 0.04 -0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.01 4 6 0.04 0.02 0.01 0.01 -0.02 0.01 -0.02 -0.02 -0.00 5 6 0.01 -0.04 0.01 -0.00 -0.02 0.00 -0.03 -0.05 0.01 6 1 -0.01 0.03 -0.03 0.01 0.08 -0.00 0.08 0.27 0.08 7 1 -0.02 0.04 0.01 0.01 0.09 -0.02 0.13 0.22 -0.12 8 1 -0.06 -0.09 0.01 0.06 0.03 0.01 0.20 0.12 0.01 9 1 0.45 0.30 0.04 0.20 0.13 0.06 0.16 0.11 0.01 10 1 -0.44 0.18 -0.17 0.14 -0.04 0.05 0.17 -0.05 0.06 11 1 0.38 -0.21 -0.04 0.54 -0.25 -0.20 -0.13 0.08 0.09 12 1 -0.38 0.16 0.11 0.56 -0.23 -0.15 -0.04 -0.05 0.03 13 1 0.00 0.05 0.05 0.15 0.01 -0.12 0.23 0.11 -0.38 14 1 0.14 -0.01 -0.09 -0.05 0.14 -0.00 0.44 -0.00 -0.12 15 1 -0.02 -0.01 0.11 -0.12 0.02 -0.05 0.33 -0.22 -0.28 22 23 24 A A A Frequencies -- 1411.5293 1443.3154 1482.8222 Red. masses -- 1.2130 1.4006 1.0665 Frc consts -- 1.4240 1.7191 1.3816 IR Inten -- 1.7225 8.5751 2.2037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.05 0.01 0.01 -0.02 0.01 -0.01 0.01 2 6 0.02 -0.01 -0.01 0.05 -0.01 -0.01 -0.01 0.03 -0.04 3 6 -0.01 0.01 -0.00 -0.07 0.07 -0.03 0.03 -0.01 0.00 4 6 -0.01 -0.00 -0.00 -0.07 -0.10 0.00 0.01 0.01 0.01 5 6 -0.06 -0.10 0.01 0.06 0.03 0.01 0.01 -0.01 0.03 6 1 0.14 0.44 0.15 -0.15 -0.10 -0.21 -0.25 0.26 -0.29 7 1 0.23 0.37 -0.22 -0.23 -0.03 0.15 -0.16 -0.19 0.13 8 1 0.35 0.22 0.03 -0.07 -0.06 -0.00 0.22 0.03 -0.35 9 1 0.09 0.07 0.01 0.50 0.31 0.06 -0.08 -0.06 -0.03 10 1 0.06 -0.01 0.02 0.55 -0.14 0.17 -0.08 0.03 -0.02 11 1 -0.09 0.05 0.08 -0.14 0.08 0.10 0.14 -0.00 0.43 12 1 -0.05 -0.04 0.03 -0.05 -0.08 0.05 -0.16 -0.39 0.15 13 1 -0.18 -0.08 0.26 -0.05 0.01 0.11 -0.07 -0.04 0.09 14 1 -0.29 -0.04 0.09 -0.13 -0.05 0.05 0.05 0.20 -0.08 15 1 -0.18 0.14 0.19 -0.01 0.03 0.12 -0.10 0.02 -0.20 25 26 27 A A A Frequencies -- 1484.8229 1495.4039 1498.0515 Red. masses -- 1.0533 1.0629 1.0440 Frc consts -- 1.3682 1.4004 1.3804 IR Inten -- 6.3353 3.6286 7.2649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 -0.02 0.00 -0.03 -0.03 -0.03 2 6 -0.00 0.02 -0.02 0.01 0.01 -0.02 -0.02 -0.01 -0.01 3 6 0.02 -0.01 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 4 6 0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.00 5 6 0.02 -0.02 -0.04 -0.02 0.04 -0.01 0.00 -0.01 0.00 6 1 -0.02 -0.36 -0.01 0.31 -0.12 0.37 -0.09 0.03 -0.10 7 1 -0.30 0.45 0.02 0.41 -0.16 -0.16 -0.12 0.06 0.04 8 1 -0.01 0.17 0.59 -0.33 -0.20 0.01 0.10 0.07 0.01 9 1 -0.06 -0.03 0.02 0.06 0.04 0.01 -0.04 -0.02 -0.01 10 1 -0.06 0.02 -0.00 0.07 -0.03 0.03 -0.07 0.02 -0.02 11 1 0.08 0.00 0.26 0.06 0.01 0.28 -0.03 -0.01 -0.00 12 1 -0.09 -0.23 0.09 -0.08 -0.26 0.10 0.05 0.03 -0.05 13 1 -0.04 -0.04 0.03 0.01 0.11 0.23 0.34 0.51 0.28 14 1 0.04 0.09 -0.04 -0.09 0.30 -0.08 -0.38 0.20 0.03 15 1 -0.06 0.01 -0.11 0.02 -0.04 -0.19 0.46 -0.23 0.13 28 29 30 A A A Frequencies -- 1506.9766 1717.1661 3000.0683 Red. masses -- 1.0778 6.0504 1.0708 Frc consts -- 1.4422 10.5113 5.6783 IR Inten -- 8.1772 4.2007 26.2297 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 -0.01 0.00 -0.00 0.01 0.00 0.01 2 6 0.02 -0.05 0.04 -0.07 0.01 -0.02 -0.02 -0.01 -0.07 3 6 0.00 0.01 0.00 0.46 0.02 0.11 -0.00 0.00 -0.00 4 6 -0.01 -0.01 -0.00 -0.45 -0.12 -0.09 0.00 0.00 -0.00 5 6 0.01 -0.01 0.00 0.05 0.03 0.01 -0.00 -0.00 0.00 6 1 -0.05 0.03 -0.07 0.14 0.12 0.11 0.02 -0.00 -0.02 7 1 -0.08 0.06 0.03 0.18 0.09 -0.07 0.01 0.00 0.02 8 1 0.07 0.05 0.02 -0.18 -0.15 -0.02 -0.02 0.02 -0.01 9 1 0.04 0.03 0.01 0.17 0.36 -0.03 0.00 -0.01 0.00 10 1 0.01 0.01 -0.01 -0.23 0.30 -0.12 -0.01 -0.02 0.00 11 1 -0.16 0.01 -0.30 0.20 -0.10 0.04 -0.09 -0.19 0.00 12 1 0.06 0.33 -0.09 -0.12 0.09 -0.01 0.34 0.25 0.87 13 1 -0.15 -0.04 0.30 0.01 0.01 -0.02 -0.03 0.04 -0.02 14 1 0.07 0.53 -0.19 0.03 -0.01 -0.01 -0.03 -0.03 -0.08 15 1 -0.16 0.01 -0.51 0.02 -0.01 0.00 -0.01 -0.02 0.00 31 32 33 A A A Frequencies -- 3014.0840 3021.3705 3049.7781 Red. masses -- 1.0402 1.0344 1.0991 Frc consts -- 5.5675 5.5634 6.0230 IR Inten -- 30.7025 34.0922 18.8498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.04 -0.00 0.03 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 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.05 -0.03 -0.00 0.00 0.00 -0.00 0.02 -0.02 -0.09 6 1 0.50 -0.06 -0.46 -0.02 0.00 0.02 -0.52 0.05 0.44 7 1 0.25 0.12 0.58 -0.01 -0.00 -0.02 0.31 0.14 0.64 8 1 -0.20 0.25 -0.09 0.01 -0.01 0.00 -0.01 0.01 -0.03 9 1 -0.02 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 0.02 -0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.00 11 1 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 12 1 -0.02 -0.01 -0.05 -0.00 -0.00 -0.01 0.00 0.00 0.00 13 1 0.02 -0.02 0.01 0.38 -0.37 0.20 -0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.01 -0.17 -0.16 -0.49 -0.00 -0.00 -0.00 15 1 0.01 0.03 -0.00 0.26 0.56 -0.05 -0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 3060.3094 3083.5976 3087.5301 Red. masses -- 1.0908 1.0997 1.1022 Frc consts -- 6.0190 6.1606 6.1908 IR Inten -- 4.1081 33.0437 34.8291 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 0.02 -0.08 0.02 -0.05 -0.02 -0.07 2 6 -0.03 -0.07 -0.00 -0.01 -0.03 0.00 -0.01 -0.02 -0.01 3 6 0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 6 1 0.04 -0.00 -0.04 0.03 -0.00 -0.03 0.02 -0.00 -0.02 7 1 0.02 0.01 0.05 0.02 0.01 0.04 0.01 0.01 0.03 8 1 0.06 -0.08 0.03 0.08 -0.11 0.04 0.06 -0.08 0.03 9 1 -0.03 0.04 -0.01 -0.05 0.08 -0.03 -0.04 0.06 -0.02 10 1 -0.05 -0.12 0.01 -0.06 -0.16 0.02 -0.05 -0.13 0.01 11 1 0.35 0.76 -0.08 0.15 0.31 -0.03 0.08 0.17 -0.02 12 1 0.05 0.03 0.14 0.01 0.01 0.04 0.05 0.04 0.13 13 1 0.13 -0.12 0.07 -0.46 0.42 -0.23 0.29 -0.29 0.14 14 1 -0.08 -0.06 -0.22 -0.00 -0.02 -0.00 0.24 0.24 0.71 15 1 -0.16 -0.33 0.04 0.27 0.53 -0.05 0.12 0.27 -0.04 37 38 39 A A A Frequencies -- 3101.2021 3108.2222 3130.5264 Red. masses -- 1.0882 1.0909 1.0934 Frc consts -- 6.1661 6.2093 6.3134 IR Inten -- 18.1287 12.8435 51.2676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 3 6 -0.01 -0.04 0.00 -0.02 -0.05 0.00 -0.02 -0.04 0.00 4 6 -0.02 0.04 -0.01 -0.01 0.01 -0.00 0.04 -0.05 0.02 5 6 0.04 -0.03 0.01 -0.05 0.04 -0.02 0.02 -0.02 0.01 6 1 -0.08 0.00 0.08 0.11 -0.00 -0.11 -0.06 0.00 0.06 7 1 -0.04 -0.03 -0.11 0.06 0.04 0.15 -0.03 -0.02 -0.08 8 1 -0.32 0.44 -0.15 0.39 -0.52 0.17 -0.15 0.21 -0.07 9 1 0.29 -0.44 0.15 0.08 -0.13 0.05 -0.43 0.64 -0.22 10 1 0.16 0.44 -0.04 0.23 0.63 -0.06 0.17 0.46 -0.05 11 1 0.12 0.26 -0.03 0.01 0.02 -0.00 0.03 0.08 -0.01 12 1 0.02 0.01 0.06 0.01 0.01 0.03 0.01 0.01 0.03 13 1 -0.03 0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 0.03 0.03 0.09 0.00 0.00 0.01 0.00 0.00 0.01 15 1 0.07 0.13 -0.02 0.01 0.03 -0.00 0.01 0.03 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 358.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 70.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 160.014723 707.417165 773.055527 X 0.999961 0.008691 -0.001491 Y -0.008727 0.999630 -0.025750 Z 0.001267 0.025762 0.999667 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54129 0.12244 0.11204 Rotational constants (GHZ): 11.27859 2.55117 2.33456 Zero-point vibrational energy 357503.2 (Joules/Mol) 85.44531 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.39 195.74 309.96 375.88 433.41 (Kelvin) 680.90 824.04 1032.92 1145.39 1240.68 1344.23 1449.19 1471.43 1513.52 1533.02 1572.84 1686.85 1845.43 1874.24 1928.15 2025.15 2030.88 2076.61 2133.45 2136.33 2151.55 2155.36 2168.20 2470.62 4316.43 4336.59 4347.08 4387.95 4403.10 4436.61 4442.27 4461.94 4472.04 4504.13 Zero-point correction= 0.136166 (Hartree/Particle) Thermal correction to Energy= 0.145270 Thermal correction to Enthalpy= 0.146404 Thermal correction to Gibbs Free Energy= 0.098086 Sum of electronic and zero-point Energies= -196.465173 Sum of electronic and thermal Energies= -196.456069 Sum of electronic and thermal Enthalpies= -196.454935 Sum of electronic and thermal Free Energies= -196.503253 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.158 27.140 84.693 Electronic 0.000 0.000 0.000 Translational 1.067 2.981 39.567 Rotational 1.067 2.981 26.518 Vibrational 89.024 21.179 18.607 Vibration 1 0.714 1.979 4.935 Vibration 2 0.729 1.938 3.212 Vibration 3 0.755 1.868 2.334 Vibration 4 0.776 1.814 1.979 Vibration 5 0.796 1.761 1.724 Vibration 6 0.914 1.483 0.984 Vibration 7 1.001 1.301 0.718 Vibration 8 1.148 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.266776D-37 -37.573853 -86.516993 Total V=0 0.386618D+15 14.587282 33.588459 Vib (Bot) 0.525602D-50 -50.279343 -115.772466 Vib (Bot) 1 0.438906D+01 0.642371 1.479115 Vib (Bot) 2 0.180637D+01 0.256806 0.591317 Vib (Bot) 3 0.111969D+01 0.049096 0.113048 Vib (Bot) 4 0.910042D+00 -0.040938 -0.094264 Vib (Bot) 5 0.777639D+00 -0.109222 -0.251492 Vib (Bot) 6 0.454160D+00 -0.342791 -0.789305 Vib (Bot) 7 0.351537D+00 -0.454029 -1.045440 Vib (Bot) 8 0.250283D+00 -0.601569 -1.385163 Vib (V=0) 0.761714D+02 1.881792 4.332986 Vib (V=0) 1 0.491745D+01 0.691740 1.592789 Vib (V=0) 2 0.237429D+01 0.375534 0.864698 Vib (V=0) 3 0.172625D+01 0.237104 0.545953 Vib (V=0) 4 0.153835D+01 0.187056 0.430712 Vib (V=0) 5 0.142451D+01 0.153666 0.353830 Vib (V=0) 6 0.117547D+01 0.070212 0.161669 Vib (V=0) 7 0.111121D+01 0.045796 0.105450 Vib (V=0) 8 0.105914D+01 0.024955 0.057461 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364292D+08 7.561449 17.410880 Rotational 0.139329D+06 5.144041 11.844592 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001115 0.000001302 0.000002204 2 6 -0.000001064 -0.000000596 -0.000003079 3 6 0.000001987 -0.000000308 0.000000888 4 6 -0.000000966 0.000002421 0.000000659 5 6 -0.000001761 -0.000003516 0.000000963 6 1 0.000000531 -0.000000104 -0.000000131 7 1 -0.000000567 0.000001006 -0.000000478 8 1 0.000000354 0.000000266 -0.000000572 9 1 0.000000188 0.000000075 -0.000000642 10 1 0.000000866 0.000001003 -0.000000473 11 1 -0.000000305 0.000000185 0.000000805 12 1 0.000001047 -0.000000889 0.000000873 13 1 0.000000132 -0.000000701 -0.000000286 14 1 -0.000000122 0.000000302 -0.000000099 15 1 0.000000795 -0.000000445 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003516 RMS 0.000001129 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002171 RMS 0.000000555 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00120 0.00149 0.00243 0.01546 0.02087 Eigenvalues --- 0.02816 0.04009 0.04349 0.04555 0.04587 Eigenvalues --- 0.05598 0.05828 0.07683 0.10386 0.11488 Eigenvalues --- 0.12022 0.12036 0.12652 0.13603 0.14318 Eigenvalues --- 0.14710 0.16084 0.17296 0.19780 0.23069 Eigenvalues --- 0.27856 0.30171 0.30813 0.32420 0.32461 Eigenvalues --- 0.32975 0.33120 0.33417 0.33851 0.34140 Eigenvalues --- 0.34363 0.34511 0.34847 0.61765 Angle between quadratic step and forces= 68.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90273 -0.00000 0.00000 -0.00001 -0.00001 2.90272 R2 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R3 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R4 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R5 2.83899 0.00000 0.00000 0.00001 0.00001 2.83900 R6 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 R7 2.07301 0.00000 0.00000 0.00000 0.00000 2.07302 R8 2.51899 -0.00000 0.00000 -0.00000 -0.00000 2.51899 R9 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R10 2.83555 -0.00000 0.00000 -0.00001 -0.00001 2.83554 R11 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R12 2.06930 -0.00000 0.00000 -0.00000 -0.00000 2.06930 R13 2.06887 0.00000 0.00000 0.00000 0.00000 2.06888 R14 2.05940 -0.00000 0.00000 -0.00000 -0.00000 2.05940 A1 1.93872 0.00000 0.00000 0.00001 0.00001 1.93872 A2 1.93706 0.00000 0.00000 0.00000 0.00000 1.93706 A3 1.93913 -0.00000 0.00000 -0.00000 -0.00000 1.93912 A4 1.88725 -0.00000 0.00000 0.00000 0.00000 1.88726 A5 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A6 1.87824 -0.00000 0.00000 -0.00000 -0.00000 1.87823 A7 1.96411 0.00000 0.00000 0.00000 0.00000 1.96411 A8 1.91238 0.00000 0.00000 0.00000 0.00000 1.91238 A9 1.89561 0.00000 0.00000 0.00001 0.00001 1.89562 A10 1.93688 -0.00000 0.00000 -0.00000 -0.00000 1.93687 A11 1.89760 -0.00000 0.00000 -0.00001 -0.00001 1.89759 A12 1.85343 -0.00000 0.00000 -0.00000 -0.00000 1.85343 A13 2.23808 -0.00000 0.00000 -0.00000 -0.00000 2.23807 A14 2.00043 0.00000 0.00000 0.00000 0.00000 2.00043 A15 2.04463 -0.00000 0.00000 -0.00000 -0.00000 2.04463 A16 2.23403 -0.00000 0.00000 -0.00000 -0.00000 2.23403 A17 2.04480 -0.00000 0.00000 -0.00001 -0.00001 2.04479 A18 2.00435 0.00000 0.00000 0.00001 0.00001 2.00436 A19 1.93207 0.00000 0.00000 0.00001 0.00001 1.93207 A20 1.93141 -0.00000 0.00000 -0.00001 -0.00001 1.93141 A21 1.97259 0.00000 0.00000 0.00000 0.00000 1.97260 A22 1.85901 0.00000 0.00000 -0.00000 -0.00000 1.85901 A23 1.88122 0.00000 0.00000 0.00001 0.00001 1.88123 A24 1.88298 -0.00000 0.00000 -0.00001 -0.00001 1.88297 D1 3.09225 -0.00000 0.00000 -0.00001 -0.00001 3.09224 D2 -1.02716 -0.00000 0.00000 -0.00002 -0.00002 -1.02718 D3 0.99038 0.00000 0.00000 -0.00001 -0.00001 0.99038 D4 -1.09068 0.00000 0.00000 -0.00001 -0.00001 -1.09068 D5 1.07310 -0.00000 0.00000 -0.00001 -0.00001 1.07309 D6 3.09064 0.00000 0.00000 -0.00000 -0.00000 3.09064 D7 0.99848 -0.00000 0.00000 -0.00001 -0.00001 0.99846 D8 -3.12093 -0.00000 0.00000 -0.00002 -0.00002 -3.12095 D9 -1.10339 0.00000 0.00000 -0.00001 -0.00001 -1.10340 D10 2.11121 -0.00000 0.00000 -0.00003 -0.00003 2.11118 D11 -1.01911 -0.00000 0.00000 -0.00003 -0.00003 -1.01914 D12 -0.03893 -0.00000 0.00000 -0.00004 -0.00004 -0.03897 D13 3.11393 -0.00000 0.00000 -0.00003 -0.00003 3.11390 D14 -2.07125 0.00000 0.00000 -0.00003 -0.00003 -2.07128 D15 1.08161 0.00000 0.00000 -0.00003 -0.00003 1.08159 D16 0.00992 -0.00000 0.00000 -0.00001 -0.00001 0.00991 D17 -3.13516 -0.00000 0.00000 -0.00001 -0.00001 -3.13517 D18 3.14000 -0.00000 0.00000 -0.00002 -0.00002 3.13998 D19 -0.00509 -0.00000 0.00000 -0.00001 -0.00001 -0.00510 D20 2.08337 0.00000 0.00000 -0.00001 -0.00001 2.08336 D21 -2.14286 0.00000 0.00000 -0.00001 -0.00001 -2.14287 D22 -0.02884 -0.00000 0.00000 -0.00003 -0.00003 -0.02887 D23 -1.05480 0.00000 0.00000 -0.00002 -0.00002 -1.05482 D24 1.00216 0.00000 0.00000 -0.00002 -0.00002 1.00214 D25 3.11617 -0.00000 0.00000 -0.00004 -0.00004 3.11613 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000112 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-8.916898D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5023 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,12) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.333 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0887 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5005 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0877 -DE/DX = 0.0 ! ! R12 R(5,6) 1.095 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0948 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.0802 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.9852 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.1037 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.1317 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.7747 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.615 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5354 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.5712 -DE/DX = 0.0 ! ! A9 A(1,2,12) 108.6104 -DE/DX = 0.0 ! ! A10 A(3,2,11) 110.9749 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.7243 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.1939 -DE/DX = 0.0 ! ! A13 A(2,3,4) 128.2323 -DE/DX = 0.0 ! ! A14 A(2,3,10) 114.616 -DE/DX = 0.0 ! ! A15 A(4,3,10) 117.1487 -DE/DX = 0.0 ! ! A16 A(3,4,5) 128.0007 -DE/DX = 0.0 ! ! A17 A(3,4,9) 117.1582 -DE/DX = 0.0 ! ! A18 A(5,4,9) 114.8408 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.6993 -DE/DX = 0.0 ! ! A20 A(4,5,7) 110.6618 -DE/DX = 0.0 ! ! A21 A(4,5,8) 113.0213 -DE/DX = 0.0 ! ! A22 A(6,5,7) 106.5136 -DE/DX = 0.0 ! ! A23 A(6,5,8) 107.7857 -DE/DX = 0.0 ! ! A24 A(7,5,8) 107.8869 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 177.1728 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -58.8521 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 56.7448 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -62.4912 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 61.4839 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 177.0808 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 57.2085 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -178.8164 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -63.2195 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 120.9636 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -58.3905 -DE/DX = 0.0 ! ! D12 D(11,2,3,4) -2.2307 -DE/DX = 0.0 ! ! D13 D(11,2,3,10) 178.4153 -DE/DX = 0.0 ! ! D14 D(12,2,3,4) -118.674 -DE/DX = 0.0 ! ! D15 D(12,2,3,10) 61.9719 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 0.5685 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -179.6315 -DE/DX = 0.0 ! ! D18 D(10,3,4,5) 179.9085 -DE/DX = 0.0 ! ! D19 D(10,3,4,9) -0.2914 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 119.3682 -DE/DX = 0.0 ! ! D21 D(3,4,5,7) -122.7767 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -1.6525 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -60.4358 -DE/DX = 0.0 ! ! D24 D(9,4,5,7) 57.4193 -DE/DX = 0.0 ! ! D25 D(9,4,5,8) 178.5435 -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 0.112117D+00 0.284974D+00 0.950572D+00 x -0.895523D-01 -0.227619D+00 -0.759256D+00 y 0.653686D-01 0.166150D+00 0.554218D+00 z 0.166632D-01 0.423536D-01 0.141277D+00 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 0.639608D+02 0.947801D+01 0.105457D+02 aniso 0.284879D+02 0.422148D+01 0.469703D+01 xx 0.604561D+02 0.895867D+01 0.996786D+01 yx 0.473571D+01 0.701760D+00 0.780813D+00 yy 0.639777D+02 0.948052D+01 0.105485D+02 zx 0.907080D+01 0.134415D+01 0.149557D+01 zy 0.123932D+02 0.183648D+01 0.204336D+01 zz 0.674485D+02 0.999484D+01 0.111208D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 0.00000000 6 2.31851191 -1.69239574 0.43141102 6 4.35334219 -1.26363323 -1.50133847 6 6.73615237 -0.54003407 -1.12197516 6 8.02009952 0.01630064 1.34426161 1 9.62664098 -1.25498063 1.63561012 1 8.78290300 1.93939808 1.35264807 1 6.76543778 -0.17357558 2.96626322 1 7.92613470 -0.32153646 -2.78355122 1 3.76556093 -1.57543847 -3.44809544 1 3.04115065 -1.40079648 2.34169286 1 1.71776556 -3.67419782 0.33679228 1 -1.48723486 -0.41409156 1.37125040 1 0.49837654 1.99559428 0.17575961 1 -0.78698329 -0.28382993 -1.88894434 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.112117D+00 0.284974D+00 0.950572D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.112117D+00 0.284974D+00 0.950572D+00 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 0.639608D+02 0.947801D+01 0.105457D+02 aniso 0.284879D+02 0.422148D+01 0.469703D+01 xx 0.816719D+02 0.121025D+02 0.134659D+02 yx 0.463571D+01 0.686941D+00 0.764325D+00 yy 0.528194D+02 0.782702D+01 0.870874D+01 zx 0.268697D+01 0.398168D+00 0.443022D+00 zy 0.115073D+01 0.170521D+00 0.189730D+00 zz 0.573911D+02 0.850448D+01 0.946251D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H10\BESSELMAN\29-May- 2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C5H10 cis-2-pentene C1 (85 C)\\0,1\C,0.,0.,0.\C,0.,0.,1.5 36056273\C,1.3876175419,0.,2.1118316015\C,1.9430883918,0.8978606332,2. 925565247\C,1.3220936041,2.1415082841,3.4905731854\H,1.3041476286,2.10 24375506,4.5847568479\H,1.9105985461,3.0242389189,3.2203163826\H,0.300 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IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 13 minutes 42.5 seconds. Elapsed time: 0 days 0 hours 13 minutes 45.4 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed May 29 08:42:47 2024.