Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611569/Gau-15311.inp" -scrdir="/scratch/webmo-13362/611569/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15312. 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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; --------------------------- C5H11(+1) primary cation Cs --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 7 B10 2 A9 1 D8 0 H 7 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.5281 B2 1.5281 B3 1.0912 B4 1.09178 B5 1.08894 B6 1.7551 B7 1.38313 B8 1.08441 B9 1.08441 B10 1.08114 B11 1.08114 B12 1.1051 B13 1.0912 B14 1.08894 B15 1.09178 A1 117.93626 A2 112.30225 A3 108.01662 A4 111.14485 A5 105.38479 A6 75.92493 A7 121.42817 A8 121.42817 A9 107.64944 A10 107.64944 A11 106.64912 A12 112.30225 A13 111.14485 A14 108.01662 D1 179.12128 D2 -62.30595 D3 56.65552 D4 117.21734 D5 117.28623 D6 -91.96784 D7 91.96784 D8 -125.64012 D9 0.21257 D10 -119.8064 D11 -179.12128 D12 -56.65552 D13 62.30595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5281 estimate D2E/DX2 ! ! R2 R(1,14) 1.0912 estimate D2E/DX2 ! ! R3 R(1,15) 1.0889 estimate D2E/DX2 ! ! R4 R(1,16) 1.0918 estimate D2E/DX2 ! ! R5 R(2,3) 1.5281 estimate D2E/DX2 ! ! R6 R(2,7) 1.7551 estimate D2E/DX2 ! ! R7 R(2,13) 1.1051 estimate D2E/DX2 ! ! R8 R(3,4) 1.0912 estimate D2E/DX2 ! ! R9 R(3,5) 1.0918 estimate D2E/DX2 ! ! R10 R(3,6) 1.0889 estimate D2E/DX2 ! ! R11 R(7,8) 1.3831 estimate D2E/DX2 ! ! R12 R(7,11) 1.0811 estimate D2E/DX2 ! ! R13 R(7,12) 1.0811 estimate D2E/DX2 ! ! R14 R(8,9) 1.0844 estimate D2E/DX2 ! ! R15 R(8,10) 1.0844 estimate D2E/DX2 ! ! A1 A(2,1,14) 112.3022 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.1448 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.0166 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.0449 estimate D2E/DX2 ! ! A5 A(14,1,16) 107.6635 estimate D2E/DX2 ! ! A6 A(15,1,16) 108.5363 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.9363 estimate D2E/DX2 ! ! A8 A(1,2,7) 105.3848 estimate D2E/DX2 ! ! A9 A(1,2,13) 106.6491 estimate D2E/DX2 ! ! A10 A(3,2,7) 105.3848 estimate D2E/DX2 ! ! A11 A(3,2,13) 106.6491 estimate D2E/DX2 ! ! A12 A(7,2,13) 115.2631 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.3022 estimate D2E/DX2 ! ! A14 A(2,3,5) 108.0166 estimate D2E/DX2 ! ! A15 A(2,3,6) 111.1448 estimate D2E/DX2 ! ! A16 A(4,3,5) 107.6635 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.0449 estimate D2E/DX2 ! ! A18 A(5,3,6) 108.5363 estimate D2E/DX2 ! ! A19 A(2,7,8) 75.9249 estimate D2E/DX2 ! ! A20 A(2,7,11) 107.6494 estimate D2E/DX2 ! ! A21 A(2,7,12) 107.6494 estimate D2E/DX2 ! ! A22 A(8,7,11) 119.6319 estimate D2E/DX2 ! ! A23 A(8,7,12) 119.6319 estimate D2E/DX2 ! ! A24 A(11,7,12) 116.0998 estimate D2E/DX2 ! ! A25 A(7,8,9) 121.4282 estimate D2E/DX2 ! ! A26 A(7,8,10) 121.4282 estimate D2E/DX2 ! ! A27 A(9,8,10) 117.0331 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -179.1213 estimate D2E/DX2 ! ! D2 D(14,1,2,7) -61.9039 estimate D2E/DX2 ! ! D3 D(14,1,2,13) 61.0723 estimate D2E/DX2 ! ! D4 D(15,1,2,3) -56.6555 estimate D2E/DX2 ! ! D5 D(15,1,2,7) 60.5618 estimate D2E/DX2 ! ! D6 D(15,1,2,13) -176.4619 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 62.3059 estimate D2E/DX2 ! ! D8 D(16,1,2,7) 179.5233 estimate D2E/DX2 ! ! D9 D(16,1,2,13) -57.5004 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 179.1213 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -62.3059 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 56.6555 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 61.9039 estimate D2E/DX2 ! ! D14 D(7,2,3,5) -179.5233 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -60.5618 estimate D2E/DX2 ! ! D16 D(13,2,3,4) -61.0723 estimate D2E/DX2 ! ! D17 D(13,2,3,5) 57.5004 estimate D2E/DX2 ! ! D18 D(13,2,3,6) 176.4619 estimate D2E/DX2 ! ! D19 D(1,2,7,8) 117.2862 estimate D2E/DX2 ! ! D20 D(1,2,7,11) -125.6401 estimate D2E/DX2 ! ! D21 D(1,2,7,12) 0.2126 estimate D2E/DX2 ! ! D22 D(3,2,7,8) -117.2862 estimate D2E/DX2 ! ! D23 D(3,2,7,11) -0.2126 estimate D2E/DX2 ! ! D24 D(3,2,7,12) 125.6401 estimate D2E/DX2 ! ! D25 D(13,2,7,8) 0.0 estimate D2E/DX2 ! ! D26 D(13,2,7,11) 117.0737 estimate D2E/DX2 ! ! D27 D(13,2,7,12) -117.0737 estimate D2E/DX2 ! ! D28 D(2,7,8,9) -91.9678 estimate D2E/DX2 ! ! D29 D(2,7,8,10) 91.9678 estimate D2E/DX2 ! ! D30 D(11,7,8,9) 165.4997 estimate D2E/DX2 ! ! D31 D(11,7,8,10) -10.5646 estimate D2E/DX2 ! ! D32 D(12,7,8,9) 10.5646 estimate D2E/DX2 ! ! D33 D(12,7,8,10) -165.4997 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= 85 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 1.528103 3 6 0 1.350032 0.000000 2.244002 4 1 0 1.242960 0.015483 3.329828 5 1 0 1.874421 -0.919310 1.975904 6 1 0 1.958603 0.848429 1.934825 7 6 0 -0.773962 1.504846 1.993732 8 6 0 -1.611305 0.526011 2.497493 9 1 0 -2.449631 0.148296 1.922606 10 1 0 -1.496157 0.148296 3.507456 11 1 0 -0.101099 2.027211 2.659500 12 1 0 -1.046919 2.027211 1.087373 13 1 0 -0.526286 -0.918709 1.844725 14 1 0 -1.009456 0.015483 -0.414103 15 1 0 0.558257 0.848429 -0.392809 16 1 0 0.482527 -0.919310 -0.337681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528103 0.000000 3 C 2.618803 1.528103 0.000000 4 H 3.554286 2.188928 1.091203 0.000000 5 H 2.874505 2.135207 1.091783 1.762297 0.000000 6 H 2.880887 2.172874 1.088936 1.775381 1.770219 7 C 2.615061 1.755104 2.615061 2.841009 3.590373 8 C 3.018354 1.952616 3.018354 3.016662 3.809369 9 H 3.117547 2.485622 3.816114 3.953877 4.454217 10 H 3.816114 2.485622 3.117547 2.748081 3.853080 11 H 3.345556 2.323761 2.527450 2.510554 3.612750 12 H 2.527450 2.323761 3.345556 3.784072 4.243312 13 H 2.126973 1.105103 2.126973 2.491681 2.404288 14 H 1.091203 2.188928 3.554286 4.369256 3.860404 15 H 1.088936 2.172874 2.880887 3.875647 3.235427 16 H 1.091783 2.135207 2.874505 3.860404 2.700008 6 7 8 9 10 6 H 0.000000 7 C 2.810919 0.000000 8 C 3.628333 1.383126 0.000000 9 H 4.463504 2.157117 1.084414 0.000000 10 H 3.859886 2.157117 1.084414 1.849558 0.000000 11 H 2.481341 1.081137 2.135550 3.096601 2.489084 12 H 3.337794 1.081137 2.135550 2.489084 3.096601 13 H 3.050503 2.440730 1.921090 2.200868 2.200868 14 H 3.875647 2.841009 3.016662 2.748081 3.953877 15 H 2.716404 2.810919 3.628333 3.859886 4.463504 16 H 3.235427 3.590373 3.809369 3.853080 4.454217 11 12 13 14 15 11 H 0.000000 12 H 1.834710 0.000000 13 H 3.085950 3.085950 0.000000 14 H 3.784072 2.510554 2.491681 0.000000 15 H 3.337794 2.481341 3.050503 1.775381 0.000000 16 H 4.243312 3.612750 2.404288 1.762297 1.770219 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group CS[SG(C3H),X(C2H10)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181682 1.033820 1.309402 2 6 0 -0.334049 0.260936 0.000000 3 6 0 -0.181682 1.033820 -1.309402 4 1 0 -0.292505 0.391621 -2.184628 5 1 0 -0.969989 1.788084 -1.350004 6 1 0 0.782417 1.537719 -1.358202 7 6 0 0.967678 -0.916305 -0.000000 8 6 0 -0.181682 -1.685726 -0.000000 9 1 0 -0.633884 -2.026683 0.924779 10 1 0 -0.633884 -2.026683 -0.924779 11 1 0 1.525313 -0.788396 -0.917355 12 1 0 1.525313 -0.788396 0.917355 13 1 0 -1.354205 -0.163958 -0.000000 14 1 0 -0.292505 0.391621 2.184628 15 1 0 0.782417 1.537719 1.358202 16 1 0 -0.969989 1.788084 1.350004 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0587245 4.3531210 3.2428620 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 119 symmetry adapted basis functions of A' symmetry. There are 82 symmetry adapted basis functions of A" symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.1138161927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+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= 201 RedAO= T EigKep= 3.19D-05 NBF= 119 82 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 119 82 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. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=309317164. 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) = -196.891064426 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0051 ********************************************************************** 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") (A') (A') (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.45976 -10.44007 -10.41813 -10.35167 -10.35166 Alpha occ. eigenvalues -- -1.07644 -0.96010 -0.88622 -0.84009 -0.78004 Alpha occ. eigenvalues -- -0.71807 -0.67399 -0.65523 -0.63343 -0.60783 Alpha occ. eigenvalues -- -0.59536 -0.56508 -0.55207 -0.55171 -0.52759 Alpha virt. eigenvalues -- -0.26512 -0.16365 -0.14544 -0.13223 -0.12696 Alpha virt. eigenvalues -- -0.10861 -0.08948 -0.08780 -0.08002 -0.07293 Alpha virt. eigenvalues -- -0.07231 -0.05574 -0.04263 -0.04074 -0.03145 Alpha virt. eigenvalues -- -0.02698 -0.02614 -0.01340 -0.00645 -0.00257 Alpha virt. eigenvalues -- 0.01638 0.02066 0.02278 0.03220 0.03994 Alpha virt. eigenvalues -- 0.05943 0.06375 0.07248 0.07460 0.08908 Alpha virt. eigenvalues -- 0.09142 0.11493 0.11962 0.13541 0.13767 Alpha virt. eigenvalues -- 0.17261 0.22819 0.23002 0.24665 0.24675 Alpha virt. eigenvalues -- 0.25421 0.28648 0.29514 0.32212 0.32753 Alpha virt. eigenvalues -- 0.33225 0.34602 0.35969 0.37142 0.38033 Alpha virt. eigenvalues -- 0.39559 0.40077 0.42252 0.44751 0.44763 Alpha virt. eigenvalues -- 0.45655 0.46252 0.49055 0.49859 0.51460 Alpha virt. eigenvalues -- 0.53586 0.54744 0.57148 0.58998 0.59440 Alpha virt. eigenvalues -- 0.61772 0.63447 0.63965 0.70048 0.73959 Alpha virt. eigenvalues -- 0.74969 0.83697 0.86075 0.86916 0.87648 Alpha virt. eigenvalues -- 0.88202 0.90878 0.95142 0.96462 1.01570 Alpha virt. eigenvalues -- 1.02509 1.03132 1.06435 1.06749 1.09439 Alpha virt. eigenvalues -- 1.10766 1.12920 1.15322 1.17497 1.19693 Alpha virt. eigenvalues -- 1.20269 1.26762 1.29040 1.31536 1.47553 Alpha virt. eigenvalues -- 1.49506 1.52327 1.57927 1.61044 1.64596 Alpha virt. eigenvalues -- 1.66586 1.68205 1.73026 1.79161 1.79774 Alpha virt. eigenvalues -- 1.86341 1.86529 1.96484 1.97193 1.98718 Alpha virt. eigenvalues -- 2.01921 2.03922 2.05374 2.07929 2.10180 Alpha virt. eigenvalues -- 2.10662 2.11582 2.16308 2.20841 2.20935 Alpha virt. eigenvalues -- 2.21829 2.26168 2.28418 2.35777 2.39701 Alpha virt. eigenvalues -- 2.40266 2.46987 2.47876 2.50044 2.52907 Alpha virt. eigenvalues -- 2.56145 2.58085 2.63136 2.63358 2.72436 Alpha virt. eigenvalues -- 2.73636 2.79983 2.82116 2.89930 2.91532 Alpha virt. eigenvalues -- 2.92227 2.94122 2.97683 3.02546 3.05588 Alpha virt. eigenvalues -- 3.09705 3.09731 3.17401 3.17811 3.23037 Alpha virt. eigenvalues -- 3.23957 3.29755 3.31830 3.36801 3.37794 Alpha virt. eigenvalues -- 3.39109 3.40029 3.42878 3.45311 3.45899 Alpha virt. eigenvalues -- 3.49852 3.58310 3.60209 3.63055 3.68934 Alpha virt. eigenvalues -- 3.85125 3.96647 3.97706 4.00640 4.07493 Alpha virt. eigenvalues -- 4.09383 4.11864 4.13090 4.18746 4.36666 Alpha virt. eigenvalues -- 4.67758 23.55776 23.72369 23.80693 23.84720 Alpha virt. eigenvalues -- 23.85323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.436996 0.212145 -0.264584 0.034883 -0.023876 -0.027978 2 C 0.212145 4.976137 0.212145 0.015550 -0.017738 -0.000284 3 C -0.264584 0.212145 5.436996 0.341660 0.399798 0.426477 4 H 0.034883 0.015550 0.341660 0.517967 -0.014742 -0.026944 5 H -0.023876 -0.017738 0.399798 -0.014742 0.486362 -0.023294 6 H -0.027978 -0.000284 0.426477 -0.026944 -0.023294 0.491200 7 C 0.051676 -0.079246 0.051676 -0.000099 0.006808 -0.018367 8 C -0.154898 0.278973 -0.154898 -0.017762 0.011924 0.000716 9 H -0.008312 -0.007578 0.009332 0.000158 0.000037 -0.000123 10 H 0.009332 -0.007578 -0.008312 0.001427 -0.000017 -0.000252 11 H 0.000998 -0.028233 0.005599 -0.000919 0.000542 0.000069 12 H 0.005599 -0.028233 0.000998 0.000230 -0.000125 -0.000199 13 H -0.049962 0.432106 -0.049962 -0.006971 -0.006981 0.005341 14 H 0.341660 0.015550 0.034883 -0.000254 0.000014 -0.000245 15 H 0.426477 -0.000284 -0.027978 -0.000245 -0.000531 0.002286 16 H 0.399798 -0.017738 -0.023876 0.000014 0.002055 -0.000531 7 8 9 10 11 12 1 C 0.051676 -0.154898 -0.008312 0.009332 0.000998 0.005599 2 C -0.079246 0.278973 -0.007578 -0.007578 -0.028233 -0.028233 3 C 0.051676 -0.154898 0.009332 -0.008312 0.005599 0.000998 4 H -0.000099 -0.017762 0.000158 0.001427 -0.000919 0.000230 5 H 0.006808 0.011924 0.000037 -0.000017 0.000542 -0.000125 6 H -0.018367 0.000716 -0.000123 -0.000252 0.000069 -0.000199 7 C 5.378530 -0.011543 -0.026864 -0.026864 0.449970 0.449970 8 C -0.011543 5.380942 0.406569 0.406569 -0.052584 -0.052584 9 H -0.026864 0.406569 0.452853 -0.022356 0.003101 -0.005367 10 H -0.026864 0.406569 -0.022356 0.452853 -0.005367 0.003101 11 H 0.449970 -0.052584 0.003101 -0.005367 0.471966 -0.027985 12 H 0.449970 -0.052584 -0.005367 0.003101 -0.027985 0.471966 13 H -0.038817 0.030552 -0.008095 -0.008095 0.000821 0.000821 14 H -0.000099 -0.017762 0.001427 0.000158 0.000230 -0.000919 15 H -0.018367 0.000716 -0.000252 -0.000123 -0.000199 0.000069 16 H 0.006808 0.011924 -0.000017 0.000037 -0.000125 0.000542 13 14 15 16 1 C -0.049962 0.341660 0.426477 0.399798 2 C 0.432106 0.015550 -0.000284 -0.017738 3 C -0.049962 0.034883 -0.027978 -0.023876 4 H -0.006971 -0.000254 -0.000245 0.000014 5 H -0.006981 0.000014 -0.000531 0.002055 6 H 0.005341 -0.000245 0.002286 -0.000531 7 C -0.038817 -0.000099 -0.018367 0.006808 8 C 0.030552 -0.017762 0.000716 0.011924 9 H -0.008095 0.001427 -0.000252 -0.000017 10 H -0.008095 0.000158 -0.000123 0.000037 11 H 0.000821 0.000230 -0.000199 -0.000125 12 H 0.000821 -0.000919 0.000069 0.000542 13 H 0.521308 -0.006971 0.005341 -0.006981 14 H -0.006971 0.517967 -0.026944 -0.014742 15 H 0.005341 -0.026944 0.491200 -0.023294 16 H -0.006981 -0.014742 -0.023294 0.486362 Mulliken charges: 1 1 C -0.389955 2 C 0.044306 3 C -0.389955 4 H 0.156046 5 H 0.179763 6 H 0.172128 7 C -0.175174 8 C -0.066852 9 H 0.205488 10 H 0.205488 11 H 0.182117 12 H 0.182117 13 H 0.186543 14 H 0.156046 15 H 0.172128 16 H 0.179763 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.117983 2 C 0.230849 3 C 0.117983 7 C 0.189060 8 C 0.344125 Electronic spatial extent (au): = 464.5257 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3110 Y= -2.2052 Z= 0.0000 Tot= 2.2270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0116 YY= -21.7680 ZZ= -25.8910 XY= 0.1497 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1214 YY= 3.1222 ZZ= -1.0008 XY= 0.1497 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2589 YYY= -9.9295 ZZZ= 0.0000 XYY= -4.7657 XXY= -1.1616 XXZ= 0.0000 XZZ= -0.2179 YZZ= -0.7314 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.0112 YYYY= -252.7107 ZZZZ= -201.6674 XXXY= 14.3610 XXXZ= 0.0000 YYYX= 22.4638 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -57.7385 XXZZ= -49.6203 YYZZ= -72.5161 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 5.9859 N-N= 1.881138161927D+02 E-N=-8.225886055408D+02 KE= 1.958972654426D+02 Symmetry A' KE= 1.501237558710D+02 Symmetry A" KE= 4.577350957157D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733089 -0.000305654 -0.000001130 2 6 0.000071735 0.000049194 -0.000043157 3 6 -0.000342446 -0.000305654 0.000648191 4 1 0.000047340 0.000027183 -0.000364391 5 1 0.000043269 0.000009423 -0.000062589 6 1 0.000201478 0.000254689 -0.000141708 7 6 -0.000084033 -0.000248839 0.000050555 8 6 -0.000009590 -0.000052586 0.000005769 9 1 -0.000039490 0.000046925 -0.000106996 10 1 0.000076027 0.000046925 0.000085015 11 1 0.000220798 0.000080636 0.000267693 12 1 -0.000133057 0.000080636 -0.000320480 13 1 0.000041801 0.000025827 -0.000025148 14 1 0.000344106 0.000027183 0.000128890 15 1 0.000219585 0.000254689 -0.000111611 16 1 0.000075566 0.000009423 -0.000008904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733089 RMS 0.000212485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366994 RMS 0.000106704 Search for a local minimum. Step number 1 out of a maximum of 85 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 --- 0.00230 0.00394 0.00394 0.02312 0.02322 Eigenvalues --- 0.03789 0.04608 0.04702 0.04848 0.05388 Eigenvalues --- 0.05388 0.05864 0.05864 0.07416 0.07923 Eigenvalues --- 0.09901 0.14786 0.15601 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17344 0.21314 0.29599 0.29599 Eigenvalues --- 0.33124 0.34607 0.34607 0.34674 0.34674 Eigenvalues --- 0.34936 0.34936 0.35466 0.35466 0.35857 Eigenvalues --- 0.35857 0.48535 RFO step: Lambda=-2.98329071D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040639 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88770 -0.00001 0.00000 -0.00002 -0.00002 2.88767 R2 2.06207 -0.00037 0.00000 -0.00106 -0.00106 2.06102 R3 2.05779 0.00035 0.00000 0.00101 0.00101 2.05880 R4 2.06317 0.00003 0.00000 0.00008 0.00008 2.06325 R5 2.88770 -0.00001 0.00000 -0.00002 -0.00002 2.88767 R6 3.31667 -0.00006 0.00000 -0.00039 -0.00039 3.31627 R7 2.08834 -0.00005 0.00000 -0.00015 -0.00015 2.08819 R8 2.06207 -0.00037 0.00000 -0.00106 -0.00106 2.06102 R9 2.06317 0.00003 0.00000 0.00008 0.00008 2.06325 R10 2.05779 0.00035 0.00000 0.00101 0.00101 2.05880 R11 2.61373 -0.00005 0.00000 -0.00010 -0.00010 2.61363 R12 2.04305 0.00034 0.00000 0.00095 0.00095 2.04400 R13 2.04305 0.00034 0.00000 0.00095 0.00095 2.04400 R14 2.04925 0.00007 0.00000 0.00020 0.00020 2.04945 R15 2.04925 0.00007 0.00000 0.00020 0.00020 2.04945 A1 1.96004 0.00004 0.00000 0.00042 0.00042 1.96046 A2 1.93984 -0.00004 0.00000 -0.00044 -0.00044 1.93940 A3 1.88525 0.00000 0.00000 -0.00000 -0.00000 1.88524 A4 1.90319 0.00001 0.00000 0.00005 0.00005 1.90325 A5 1.87908 0.00002 0.00000 0.00050 0.00050 1.87958 A6 1.89432 -0.00002 0.00000 -0.00054 -0.00054 1.89378 A7 2.05838 0.00007 0.00000 0.00050 0.00050 2.05887 A8 1.83931 -0.00003 0.00000 -0.00020 -0.00020 1.83911 A9 1.86138 -0.00002 0.00000 -0.00014 -0.00014 1.86124 A10 1.83931 -0.00003 0.00000 -0.00020 -0.00020 1.83911 A11 1.86138 -0.00002 0.00000 -0.00014 -0.00014 1.86124 A12 2.01172 0.00003 0.00000 0.00022 0.00022 2.01194 A13 1.96004 0.00004 0.00000 0.00042 0.00042 1.96046 A14 1.88525 0.00000 0.00000 -0.00000 -0.00000 1.88524 A15 1.93984 -0.00004 0.00000 -0.00044 -0.00044 1.93940 A16 1.87908 0.00002 0.00000 0.00050 0.00050 1.87958 A17 1.90319 0.00001 0.00000 0.00005 0.00005 1.90325 A18 1.89432 -0.00002 0.00000 -0.00054 -0.00054 1.89378 A19 1.32514 0.00007 0.00000 0.00015 0.00015 1.32529 A20 1.87884 -0.00005 0.00000 -0.00029 -0.00029 1.87855 A21 1.87884 -0.00005 0.00000 -0.00029 -0.00029 1.87855 A22 2.08797 -0.00004 0.00000 -0.00035 -0.00035 2.08762 A23 2.08797 -0.00004 0.00000 -0.00035 -0.00035 2.08762 A24 2.02632 0.00008 0.00000 0.00079 0.00079 2.02712 A25 2.11932 -0.00007 0.00000 -0.00044 -0.00044 2.11888 A26 2.11932 -0.00007 0.00000 -0.00044 -0.00044 2.11888 A27 2.04261 0.00013 0.00000 0.00083 0.00083 2.04344 D1 -3.12626 0.00003 0.00000 0.00037 0.00037 -3.12589 D2 -1.08043 0.00001 0.00000 0.00025 0.00025 -1.08017 D3 1.06591 0.00002 0.00000 0.00033 0.00033 1.06625 D4 -0.98883 0.00003 0.00000 0.00042 0.00042 -0.98841 D5 1.05700 0.00001 0.00000 0.00030 0.00030 1.05730 D6 -3.07984 0.00002 0.00000 0.00038 0.00038 -3.07946 D7 1.08744 -0.00003 0.00000 -0.00050 -0.00050 1.08695 D8 3.13327 -0.00005 0.00000 -0.00062 -0.00062 3.13266 D9 -1.00357 -0.00003 0.00000 -0.00053 -0.00053 -1.00411 D10 3.12626 -0.00003 0.00000 -0.00037 -0.00037 3.12589 D11 -1.08744 0.00003 0.00000 0.00050 0.00050 -1.08695 D12 0.98883 -0.00003 0.00000 -0.00042 -0.00042 0.98841 D13 1.08043 -0.00001 0.00000 -0.00025 -0.00025 1.08017 D14 -3.13327 0.00005 0.00000 0.00062 0.00062 -3.13266 D15 -1.05700 -0.00001 0.00000 -0.00030 -0.00030 -1.05730 D16 -1.06591 -0.00002 0.00000 -0.00033 -0.00033 -1.06625 D17 1.00357 0.00003 0.00000 0.00053 0.00053 1.00411 D18 3.07984 -0.00002 0.00000 -0.00038 -0.00038 3.07946 D19 2.04703 -0.00003 0.00000 -0.00018 -0.00018 2.04685 D20 -2.19283 -0.00005 0.00000 -0.00048 -0.00048 -2.19332 D21 0.00371 -0.00001 0.00000 0.00012 0.00012 0.00383 D22 -2.04703 0.00003 0.00000 0.00018 0.00018 -2.04685 D23 -0.00371 0.00001 0.00000 -0.00012 -0.00012 -0.00383 D24 2.19283 0.00005 0.00000 0.00048 0.00048 2.19332 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.04332 -0.00002 0.00000 -0.00030 -0.00030 2.04302 D27 -2.04332 0.00002 0.00000 0.00030 0.00030 -2.04302 D28 -1.60514 -0.00001 0.00000 -0.00043 -0.00043 -1.60558 D29 1.60514 0.00001 0.00000 0.00043 0.00043 1.60558 D30 2.88852 0.00001 0.00000 -0.00022 -0.00022 2.88829 D31 -0.18439 0.00003 0.00000 0.00065 0.00065 -0.18374 D32 0.18439 -0.00003 0.00000 -0.00065 -0.00065 0.18374 D33 -2.88852 -0.00001 0.00000 0.00022 0.00022 -2.88829 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.001263 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-1.491642D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5281 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0912 -DE/DX = -0.0004 ! ! R3 R(1,15) 1.0889 -DE/DX = 0.0004 ! ! R4 R(1,16) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5281 -DE/DX = 0.0 ! ! R6 R(2,7) 1.7551 -DE/DX = -0.0001 ! ! R7 R(2,13) 1.1051 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0912 -DE/DX = -0.0004 ! ! R9 R(3,5) 1.0918 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0889 -DE/DX = 0.0004 ! ! R11 R(7,8) 1.3831 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0811 -DE/DX = 0.0003 ! ! R13 R(7,12) 1.0811 -DE/DX = 0.0003 ! ! R14 R(8,9) 1.0844 -DE/DX = 0.0001 ! ! R15 R(8,10) 1.0844 -DE/DX = 0.0001 ! ! A1 A(2,1,14) 112.3022 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.1448 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.0166 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0449 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.6635 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.5363 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9363 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 105.3848 -DE/DX = 0.0 ! ! A9 A(1,2,13) 106.6491 -DE/DX = 0.0 ! ! A10 A(3,2,7) 105.3848 -DE/DX = 0.0 ! ! A11 A(3,2,13) 106.6491 -DE/DX = 0.0 ! ! A12 A(7,2,13) 115.2631 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.3022 -DE/DX = 0.0 ! ! A14 A(2,3,5) 108.0166 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.1448 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6635 -DE/DX = 0.0 ! ! A17 A(4,3,6) 109.0449 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.5363 -DE/DX = 0.0 ! ! A19 A(2,7,8) 75.9249 -DE/DX = 0.0001 ! ! A20 A(2,7,11) 107.6494 -DE/DX = 0.0 ! ! A21 A(2,7,12) 107.6494 -DE/DX = 0.0 ! ! A22 A(8,7,11) 119.6319 -DE/DX = 0.0 ! ! A23 A(8,7,12) 119.6319 -DE/DX = 0.0 ! ! A24 A(11,7,12) 116.0998 -DE/DX = 0.0001 ! ! A25 A(7,8,9) 121.4282 -DE/DX = -0.0001 ! ! A26 A(7,8,10) 121.4282 -DE/DX = -0.0001 ! ! A27 A(9,8,10) 117.0331 -DE/DX = 0.0001 ! ! D1 D(14,1,2,3) -179.1213 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -61.9039 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 61.0723 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -56.6555 -DE/DX = 0.0 ! ! D5 D(15,1,2,7) 60.5618 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) -176.4619 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 62.3059 -DE/DX = 0.0 ! ! D8 D(16,1,2,7) 179.5233 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -57.5004 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.1213 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -62.3059 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 56.6555 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 61.9039 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -179.5233 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -60.5618 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) -61.0723 -DE/DX = 0.0 ! ! D17 D(13,2,3,5) 57.5004 -DE/DX = 0.0 ! ! D18 D(13,2,3,6) 176.4619 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 117.2862 -DE/DX = 0.0 ! ! D20 D(1,2,7,11) -125.6401 -DE/DX = 0.0 ! ! D21 D(1,2,7,12) 0.2126 -DE/DX = 0.0 ! ! D22 D(3,2,7,8) -117.2862 -DE/DX = 0.0 ! ! D23 D(3,2,7,11) -0.2126 -DE/DX = 0.0 ! ! D24 D(3,2,7,12) 125.6401 -DE/DX = 0.0 ! ! D25 D(13,2,7,8) 0.0 -DE/DX = 0.0 ! ! D26 D(13,2,7,11) 117.0737 -DE/DX = 0.0 ! ! D27 D(13,2,7,12) -117.0737 -DE/DX = 0.0 ! ! D28 D(2,7,8,9) -91.9678 -DE/DX = 0.0 ! ! D29 D(2,7,8,10) 91.9678 -DE/DX = 0.0 ! ! D30 D(11,7,8,9) 165.4997 -DE/DX = 0.0 ! ! D31 D(11,7,8,10) -10.5646 -DE/DX = 0.0 ! ! D32 D(12,7,8,9) 10.5646 -DE/DX = 0.0 ! ! D33 D(12,7,8,10) -165.4997 -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 1.528103 3 6 0 1.350032 -0.000000 2.244002 4 1 0 1.242960 0.015483 3.329828 5 1 0 1.874421 -0.919310 1.975904 6 1 0 1.958603 0.848429 1.934825 7 6 0 -0.773962 1.504846 1.993732 8 6 0 -1.611305 0.526011 2.497493 9 1 0 -2.449631 0.148296 1.922606 10 1 0 -1.496157 0.148296 3.507456 11 1 0 -0.101099 2.027211 2.659500 12 1 0 -1.046919 2.027211 1.087373 13 1 0 -0.526286 -0.918709 1.844725 14 1 0 -1.009456 0.015483 -0.414103 15 1 0 0.558257 0.848429 -0.392809 16 1 0 0.482527 -0.919310 -0.337681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528103 0.000000 3 C 2.618803 1.528103 0.000000 4 H 3.554286 2.188928 1.091203 0.000000 5 H 2.874505 2.135207 1.091783 1.762297 0.000000 6 H 2.880887 2.172874 1.088936 1.775381 1.770219 7 C 2.615061 1.755104 2.615061 2.841009 3.590373 8 C 3.018354 1.952616 3.018354 3.016662 3.809369 9 H 3.117547 2.485622 3.816114 3.953877 4.454217 10 H 3.816114 2.485622 3.117547 2.748081 3.853080 11 H 3.345556 2.323761 2.527450 2.510554 3.612750 12 H 2.527450 2.323761 3.345556 3.784072 4.243312 13 H 2.126973 1.105103 2.126973 2.491681 2.404288 14 H 1.091203 2.188928 3.554286 4.369256 3.860404 15 H 1.088936 2.172874 2.880887 3.875647 3.235427 16 H 1.091783 2.135207 2.874505 3.860404 2.700008 6 7 8 9 10 6 H 0.000000 7 C 2.810919 0.000000 8 C 3.628333 1.383126 0.000000 9 H 4.463504 2.157117 1.084414 0.000000 10 H 3.859886 2.157117 1.084414 1.849558 0.000000 11 H 2.481341 1.081137 2.135550 3.096601 2.489084 12 H 3.337794 1.081137 2.135550 2.489084 3.096601 13 H 3.050503 2.440730 1.921090 2.200868 2.200868 14 H 3.875647 2.841009 3.016662 2.748081 3.953877 15 H 2.716404 2.810919 3.628333 3.859886 4.463504 16 H 3.235427 3.590373 3.809369 3.853080 4.454217 11 12 13 14 15 11 H 0.000000 12 H 1.834710 0.000000 13 H 3.085950 3.085950 0.000000 14 H 3.784072 2.510554 2.491681 0.000000 15 H 3.337794 2.481341 3.050503 1.775381 0.000000 16 H 4.243312 3.612750 2.404288 1.762297 1.770219 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group CS[SG(C3H),X(C2H10)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181682 1.033820 1.309402 2 6 0 -0.334049 0.260936 0.000000 3 6 0 -0.181682 1.033820 -1.309402 4 1 0 -0.292505 0.391621 -2.184628 5 1 0 -0.969989 1.788084 -1.350004 6 1 0 0.782417 1.537719 -1.358202 7 6 0 0.967678 -0.916305 -0.000000 8 6 0 -0.181682 -1.685726 -0.000000 9 1 0 -0.633884 -2.026683 0.924779 10 1 0 -0.633884 -2.026683 -0.924779 11 1 0 1.525313 -0.788396 -0.917355 12 1 0 1.525313 -0.788396 0.917355 13 1 0 -1.354205 -0.163958 0.000000 14 1 0 -0.292505 0.391621 2.184628 15 1 0 0.782417 1.537719 1.358202 16 1 0 -0.969989 1.788084 1.350004 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0587245 4.3531210 3.2428620 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 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 H,8,B8,7,A7,2,D6,0 H,8,B9,7,A8,2,D7,0 H,7,B10,2,A9,1,D8,0 H,7,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.52810258 B2=1.52810258 B3=1.0912026 B4=1.09178298 B5=1.08893614 B6=1.75510378 B7=1.38312589 B8=1.08441396 B9=1.08441396 B10=1.08113724 B11=1.08113724 B12=1.10510261 B13=1.0912026 B14=1.08893614 B15=1.09178298 A1=117.93625929 A2=112.30224718 A3=108.01662272 A4=111.1448488 A5=105.38478621 A6=75.92492849 A7=121.4281736 A8=121.4281736 A9=107.64944141 A10=107.64944141 A11=106.64912207 A12=112.30224718 A13=111.1448488 A14=108.01662272 D1=179.12128109 D2=-62.30594984 D3=56.65552225 D4=117.21733961 D5=117.2862288 D6=-91.96783671 D7=91.96783671 D8=-125.64011559 D9=0.21257319 D10=-119.80639551 D11=-179.12128109 D12=-56.65552225 D13=62.30594984 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C5H11(1+)\BESSELMAN\11- May-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C5H11(+ 1) primary cation Cs\\1,1\C,0.,0.,0.\C,0.,0.,1.528102583\C,1.350031759 9,-0.0000000002,2.2440018436\H,1.2429600159,0.0154827785,3.3298282764\ H,1.8744206888,-0.9193095062,1.975904182\H,1.9586034866,0.8484292775,1 .9348252991\C,-0.7739616777,1.50484618,1.9937318111\C,-1.61130533,0.52 60112988,2.4974927717\H,-2.4496309579,0.1482960793,1.9226058338\H,-1.4 961566946,0.1482960791,3.5074559598\H,-0.1010985379,2.0272110556,2.659 5004337\H,-1.0469188506,2.0272110558,1.0873725858\H,-0.5262855169,-0.9 187085092,1.8447253899\H,-1.0094562824,0.015482779,-0.4141031449\H,0.5 582571571,0.8484292777,-0.3928086413\H,0.4825265086,-0.9193095059,-0.3 376807269\\Version=ES64L-G16RevC.01\State=1-A'\HF=-196.8910644\RMSD=6. 466e-09\RMSF=2.125e-04\Dipole=-0.7496633,0.0477466,0.4510109\Quadrupol e=1.4305515,-1.4735716,0.0430201,-0.5456866,-1.3082926,0.3282949\PG=CS [SG(C3H1),X(C2H10)]\\@ The archive entry for this job was punched. WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 2 minutes 53.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 16.1 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 11 10:16:52 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/611569/Gau-15312.chk" --------------------------- C5H11(+1) primary cation Cs --------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.528102583 C,0,1.3500317599,-0.0000000002,2.2440018436 H,0,1.2429600159,0.0154827785,3.3298282764 H,0,1.8744206888,-0.9193095062,1.975904182 H,0,1.9586034866,0.8484292775,1.9348252991 C,0,-0.7739616777,1.50484618,1.9937318111 C,0,-1.61130533,0.5260112988,2.4974927717 H,0,-2.4496309579,0.1482960793,1.9226058338 H,0,-1.4961566946,0.1482960791,3.5074559598 H,0,-0.1010985379,2.0272110556,2.6595004337 H,0,-1.0469188506,2.0272110558,1.0873725858 H,0,-0.5262855169,-0.9187085092,1.8447253899 H,0,-1.0094562824,0.015482779,-0.4141031449 H,0,0.5582571571,0.8484292777,-0.3928086413 H,0,0.4825265086,-0.9193095059,-0.3376807269 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5281 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0912 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0918 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5281 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.7551 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1051 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0912 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0918 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3831 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.0811 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.0811 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 112.3022 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.1448 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 108.0166 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 109.0449 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 107.6635 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 108.5363 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.9363 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 105.3848 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 106.6491 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 105.3848 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 106.6491 calculate D2E/DX2 analytically ! ! A12 A(7,2,13) 115.2631 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.3022 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 108.0166 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.1448 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.6635 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 109.0449 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 108.5363 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 75.9249 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 107.6494 calculate D2E/DX2 analytically ! ! A21 A(2,7,12) 107.6494 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 119.6319 calculate D2E/DX2 analytically ! ! A23 A(8,7,12) 119.6319 calculate D2E/DX2 analytically ! ! A24 A(11,7,12) 116.0998 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.4282 calculate D2E/DX2 analytically ! ! A26 A(7,8,10) 121.4282 calculate D2E/DX2 analytically ! ! A27 A(9,8,10) 117.0331 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -179.1213 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,7) -61.9039 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,13) 61.0723 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) -56.6555 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,7) 60.5618 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,13) -176.4619 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 62.3059 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,7) 179.5233 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,13) -57.5004 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 179.1213 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -62.3059 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 56.6555 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 61.9039 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) -179.5233 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -60.5618 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,4) -61.0723 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,5) 57.5004 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,6) 176.4619 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) 117.2862 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,11) -125.6401 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,12) 0.2126 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,8) -117.2862 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,11) -0.2126 calculate D2E/DX2 analytically ! ! D24 D(3,2,7,12) 125.6401 calculate D2E/DX2 analytically ! ! D25 D(13,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D26 D(13,2,7,11) 117.0737 calculate D2E/DX2 analytically ! ! D27 D(13,2,7,12) -117.0737 calculate D2E/DX2 analytically ! ! D28 D(2,7,8,9) -91.9678 calculate D2E/DX2 analytically ! ! D29 D(2,7,8,10) 91.9678 calculate D2E/DX2 analytically ! ! D30 D(11,7,8,9) 165.4997 calculate D2E/DX2 analytically ! ! D31 D(11,7,8,10) -10.5646 calculate D2E/DX2 analytically ! ! D32 D(12,7,8,9) 10.5646 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,10) -165.4997 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 1.528103 3 6 0 1.350032 -0.000000 2.244002 4 1 0 1.242960 0.015483 3.329828 5 1 0 1.874421 -0.919310 1.975904 6 1 0 1.958603 0.848429 1.934825 7 6 0 -0.773962 1.504846 1.993732 8 6 0 -1.611305 0.526011 2.497493 9 1 0 -2.449631 0.148296 1.922606 10 1 0 -1.496157 0.148296 3.507456 11 1 0 -0.101099 2.027211 2.659500 12 1 0 -1.046919 2.027211 1.087373 13 1 0 -0.526286 -0.918709 1.844725 14 1 0 -1.009456 0.015483 -0.414103 15 1 0 0.558257 0.848429 -0.392809 16 1 0 0.482527 -0.919310 -0.337681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528103 0.000000 3 C 2.618803 1.528103 0.000000 4 H 3.554286 2.188928 1.091203 0.000000 5 H 2.874505 2.135207 1.091783 1.762297 0.000000 6 H 2.880887 2.172874 1.088936 1.775381 1.770219 7 C 2.615061 1.755104 2.615061 2.841009 3.590373 8 C 3.018354 1.952616 3.018354 3.016662 3.809369 9 H 3.117547 2.485622 3.816114 3.953877 4.454217 10 H 3.816114 2.485622 3.117547 2.748081 3.853080 11 H 3.345556 2.323761 2.527450 2.510554 3.612750 12 H 2.527450 2.323761 3.345556 3.784072 4.243312 13 H 2.126973 1.105103 2.126973 2.491681 2.404288 14 H 1.091203 2.188928 3.554286 4.369256 3.860404 15 H 1.088936 2.172874 2.880887 3.875647 3.235427 16 H 1.091783 2.135207 2.874505 3.860404 2.700008 6 7 8 9 10 6 H 0.000000 7 C 2.810919 0.000000 8 C 3.628333 1.383126 0.000000 9 H 4.463504 2.157117 1.084414 0.000000 10 H 3.859886 2.157117 1.084414 1.849558 0.000000 11 H 2.481341 1.081137 2.135550 3.096601 2.489084 12 H 3.337794 1.081137 2.135550 2.489084 3.096601 13 H 3.050503 2.440730 1.921090 2.200868 2.200868 14 H 3.875647 2.841009 3.016662 2.748081 3.953877 15 H 2.716404 2.810919 3.628333 3.859886 4.463504 16 H 3.235427 3.590373 3.809369 3.853080 4.454217 11 12 13 14 15 11 H 0.000000 12 H 1.834710 0.000000 13 H 3.085950 3.085950 0.000000 14 H 3.784072 2.510554 2.491681 0.000000 15 H 3.337794 2.481341 3.050503 1.775381 0.000000 16 H 4.243312 3.612750 2.404288 1.762297 1.770219 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group CS[SG(C3H),X(C2H10)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181682 1.033820 1.309402 2 6 0 -0.334049 0.260936 0.000000 3 6 0 -0.181682 1.033820 -1.309402 4 1 0 -0.292505 0.391621 -2.184628 5 1 0 -0.969989 1.788084 -1.350004 6 1 0 0.782417 1.537719 -1.358202 7 6 0 0.967678 -0.916305 -0.000000 8 6 0 -0.181682 -1.685726 -0.000000 9 1 0 -0.633884 -2.026683 0.924779 10 1 0 -0.633884 -2.026683 -0.924779 11 1 0 1.525313 -0.788396 -0.917355 12 1 0 1.525313 -0.788396 0.917355 13 1 0 -1.354205 -0.163958 -0.000000 14 1 0 -0.292505 0.391621 2.184628 15 1 0 0.782417 1.537719 1.358202 16 1 0 -0.969989 1.788084 1.350004 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0587245 4.3531210 3.2428620 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 119 symmetry adapted basis functions of A' symmetry. There are 82 symmetry adapted basis functions of A" symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.1138161927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+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= 201 RedAO= T EigKep= 3.19D-05 NBF= 119 82 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 119 82 Initial guess from the checkpoint file: "/scratch/webmo-13362/611569/Gau-15312.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') 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") Keep R1 ints in memory in symmetry-blocked form, NReq=309317164. 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) = -196.891064426 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 201 NOA= 20 NOB= 20 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.51416368D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=309324205. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.10D-14 3.03D-09 XBig12= 5.42D+01 3.79D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.10D-14 3.03D-09 XBig12= 7.82D+00 4.01D-01. 33 vectors produced by pass 2 Test12= 1.10D-14 3.03D-09 XBig12= 1.10D-01 4.89D-02. 33 vectors produced by pass 3 Test12= 1.10D-14 3.03D-09 XBig12= 2.57D-04 1.70D-03. 33 vectors produced by pass 4 Test12= 1.10D-14 3.03D-09 XBig12= 5.36D-07 8.65D-05. 24 vectors produced by pass 5 Test12= 1.10D-14 3.03D-09 XBig12= 8.04D-10 4.90D-06. 5 vectors produced by pass 6 Test12= 1.10D-14 3.03D-09 XBig12= 9.38D-13 2.24D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 3.03D-09 XBig12= 1.32D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 197 with 33 vectors. Isotropic polarizability for W= 0.000000 56.24 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") (A') (A') (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.45976 -10.44007 -10.41813 -10.35167 -10.35166 Alpha occ. eigenvalues -- -1.07644 -0.96010 -0.88622 -0.84009 -0.78004 Alpha occ. eigenvalues -- -0.71807 -0.67399 -0.65523 -0.63343 -0.60783 Alpha occ. eigenvalues -- -0.59536 -0.56508 -0.55207 -0.55171 -0.52759 Alpha virt. eigenvalues -- -0.26512 -0.16365 -0.14544 -0.13223 -0.12696 Alpha virt. eigenvalues -- -0.10861 -0.08948 -0.08780 -0.08002 -0.07293 Alpha virt. eigenvalues -- -0.07231 -0.05574 -0.04263 -0.04074 -0.03145 Alpha virt. eigenvalues -- -0.02698 -0.02614 -0.01340 -0.00645 -0.00257 Alpha virt. eigenvalues -- 0.01638 0.02066 0.02278 0.03220 0.03994 Alpha virt. eigenvalues -- 0.05943 0.06375 0.07248 0.07460 0.08908 Alpha virt. eigenvalues -- 0.09142 0.11493 0.11962 0.13541 0.13767 Alpha virt. eigenvalues -- 0.17261 0.22819 0.23002 0.24665 0.24675 Alpha virt. eigenvalues -- 0.25421 0.28648 0.29514 0.32212 0.32753 Alpha virt. eigenvalues -- 0.33225 0.34602 0.35969 0.37142 0.38033 Alpha virt. eigenvalues -- 0.39559 0.40077 0.42252 0.44751 0.44763 Alpha virt. eigenvalues -- 0.45655 0.46252 0.49055 0.49859 0.51460 Alpha virt. eigenvalues -- 0.53586 0.54744 0.57148 0.58998 0.59440 Alpha virt. eigenvalues -- 0.61772 0.63447 0.63965 0.70048 0.73959 Alpha virt. eigenvalues -- 0.74969 0.83697 0.86075 0.86916 0.87648 Alpha virt. eigenvalues -- 0.88202 0.90878 0.95142 0.96462 1.01570 Alpha virt. eigenvalues -- 1.02509 1.03132 1.06435 1.06749 1.09439 Alpha virt. eigenvalues -- 1.10766 1.12920 1.15322 1.17497 1.19693 Alpha virt. eigenvalues -- 1.20269 1.26762 1.29040 1.31536 1.47553 Alpha virt. eigenvalues -- 1.49506 1.52327 1.57927 1.61044 1.64596 Alpha virt. eigenvalues -- 1.66586 1.68205 1.73026 1.79161 1.79774 Alpha virt. eigenvalues -- 1.86341 1.86529 1.96484 1.97193 1.98718 Alpha virt. eigenvalues -- 2.01921 2.03922 2.05374 2.07929 2.10180 Alpha virt. eigenvalues -- 2.10662 2.11582 2.16308 2.20841 2.20935 Alpha virt. eigenvalues -- 2.21829 2.26168 2.28418 2.35777 2.39701 Alpha virt. eigenvalues -- 2.40266 2.46987 2.47876 2.50044 2.52907 Alpha virt. eigenvalues -- 2.56145 2.58085 2.63136 2.63358 2.72436 Alpha virt. eigenvalues -- 2.73636 2.79983 2.82116 2.89930 2.91532 Alpha virt. eigenvalues -- 2.92227 2.94122 2.97683 3.02546 3.05588 Alpha virt. eigenvalues -- 3.09705 3.09731 3.17401 3.17811 3.23037 Alpha virt. eigenvalues -- 3.23957 3.29755 3.31830 3.36801 3.37794 Alpha virt. eigenvalues -- 3.39109 3.40029 3.42878 3.45311 3.45899 Alpha virt. eigenvalues -- 3.49852 3.58310 3.60209 3.63055 3.68934 Alpha virt. eigenvalues -- 3.85125 3.96647 3.97706 4.00640 4.07493 Alpha virt. eigenvalues -- 4.09383 4.11864 4.13090 4.18746 4.36666 Alpha virt. eigenvalues -- 4.67758 23.55776 23.72369 23.80693 23.84720 Alpha virt. eigenvalues -- 23.85323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.436996 0.212145 -0.264584 0.034883 -0.023876 -0.027978 2 C 0.212145 4.976137 0.212145 0.015550 -0.017738 -0.000284 3 C -0.264584 0.212145 5.436996 0.341660 0.399798 0.426477 4 H 0.034883 0.015550 0.341660 0.517967 -0.014742 -0.026944 5 H -0.023876 -0.017738 0.399798 -0.014742 0.486362 -0.023294 6 H -0.027978 -0.000284 0.426477 -0.026944 -0.023294 0.491200 7 C 0.051676 -0.079246 0.051676 -0.000099 0.006808 -0.018367 8 C -0.154898 0.278973 -0.154898 -0.017762 0.011924 0.000716 9 H -0.008312 -0.007578 0.009332 0.000158 0.000037 -0.000123 10 H 0.009332 -0.007578 -0.008312 0.001427 -0.000017 -0.000252 11 H 0.000998 -0.028233 0.005599 -0.000919 0.000542 0.000069 12 H 0.005599 -0.028233 0.000998 0.000230 -0.000125 -0.000199 13 H -0.049962 0.432106 -0.049962 -0.006971 -0.006981 0.005341 14 H 0.341660 0.015550 0.034883 -0.000254 0.000014 -0.000245 15 H 0.426477 -0.000284 -0.027978 -0.000245 -0.000531 0.002286 16 H 0.399798 -0.017738 -0.023876 0.000014 0.002055 -0.000531 7 8 9 10 11 12 1 C 0.051676 -0.154898 -0.008312 0.009332 0.000998 0.005599 2 C -0.079246 0.278973 -0.007578 -0.007578 -0.028233 -0.028233 3 C 0.051676 -0.154898 0.009332 -0.008312 0.005599 0.000998 4 H -0.000099 -0.017762 0.000158 0.001427 -0.000919 0.000230 5 H 0.006808 0.011924 0.000037 -0.000017 0.000542 -0.000125 6 H -0.018367 0.000716 -0.000123 -0.000252 0.000069 -0.000199 7 C 5.378530 -0.011543 -0.026864 -0.026864 0.449970 0.449970 8 C -0.011543 5.380942 0.406569 0.406569 -0.052584 -0.052584 9 H -0.026864 0.406569 0.452853 -0.022356 0.003101 -0.005367 10 H -0.026864 0.406569 -0.022356 0.452853 -0.005367 0.003101 11 H 0.449970 -0.052584 0.003101 -0.005367 0.471966 -0.027985 12 H 0.449970 -0.052584 -0.005367 0.003101 -0.027985 0.471966 13 H -0.038817 0.030552 -0.008095 -0.008095 0.000821 0.000821 14 H -0.000099 -0.017762 0.001427 0.000158 0.000230 -0.000919 15 H -0.018367 0.000716 -0.000252 -0.000123 -0.000199 0.000069 16 H 0.006808 0.011924 -0.000017 0.000037 -0.000125 0.000542 13 14 15 16 1 C -0.049962 0.341660 0.426477 0.399798 2 C 0.432106 0.015550 -0.000284 -0.017738 3 C -0.049962 0.034883 -0.027978 -0.023876 4 H -0.006971 -0.000254 -0.000245 0.000014 5 H -0.006981 0.000014 -0.000531 0.002055 6 H 0.005341 -0.000245 0.002286 -0.000531 7 C -0.038817 -0.000099 -0.018367 0.006808 8 C 0.030552 -0.017762 0.000716 0.011924 9 H -0.008095 0.001427 -0.000252 -0.000017 10 H -0.008095 0.000158 -0.000123 0.000037 11 H 0.000821 0.000230 -0.000199 -0.000125 12 H 0.000821 -0.000919 0.000069 0.000542 13 H 0.521308 -0.006971 0.005341 -0.006981 14 H -0.006971 0.517967 -0.026944 -0.014742 15 H 0.005341 -0.026944 0.491200 -0.023294 16 H -0.006981 -0.014742 -0.023294 0.486362 Mulliken charges: 1 1 C -0.389955 2 C 0.044306 3 C -0.389955 4 H 0.156046 5 H 0.179763 6 H 0.172128 7 C -0.175174 8 C -0.066852 9 H 0.205488 10 H 0.205488 11 H 0.182117 12 H 0.182117 13 H 0.186543 14 H 0.156046 15 H 0.172128 16 H 0.179763 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.117983 2 C 0.230849 3 C 0.117983 7 C 0.189060 8 C 0.344125 APT charges: 1 1 C 0.006316 2 C 0.141012 3 C 0.006316 4 H 0.035743 5 H 0.038181 6 H 0.028423 7 C -0.023357 8 C 0.238580 9 H 0.095785 10 H 0.095785 11 H 0.089403 12 H 0.089403 13 H 0.056062 14 H 0.035743 15 H 0.028423 16 H 0.038181 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.108663 2 C 0.197074 3 C 0.108663 7 C 0.155449 8 C 0.430150 Electronic spatial extent (au): = 464.5257 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3110 Y= -2.2052 Z= -0.0000 Tot= 2.2270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0116 YY= -21.7680 ZZ= -25.8910 XY= 0.1497 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1214 YY= 3.1222 ZZ= -1.0008 XY= 0.1497 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2589 YYY= -9.9295 ZZZ= -0.0000 XYY= -4.7657 XXY= -1.1616 XXZ= -0.0000 XZZ= -0.2179 YZZ= -0.7314 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.0112 YYYY= -252.7107 ZZZZ= -201.6674 XXXY= 14.3610 XXXZ= 0.0000 YYYX= 22.4638 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -57.7385 XXZZ= -49.6203 YYZZ= -72.5161 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 5.9859 N-N= 1.881138161927D+02 E-N=-8.225886056294D+02 KE= 1.958972654365D+02 Symmetry A' KE= 1.501237558817D+02 Symmetry A" KE= 4.577350955480D+01 Exact polarizability: 50.182 -1.523 64.490 -0.000 0.000 54.062 Approx polarizability: 77.278 -1.245 94.694 -0.000 0.000 71.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.0017 -11.0480 -0.0007 -0.0004 -0.0003 6.3898 Low frequencies --- 112.3098 194.5062 244.5505 Diagonal vibrational polarizability: 4.5110835 13.1946459 0.7945517 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 -- 112.3063 194.5058 244.5468 Red. masses -- 2.0865 3.0053 1.0261 Frc consts -- 0.0155 0.0670 0.0362 IR Inten -- 0.1021 8.9305 0.0024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 0.00 -0.03 -0.06 0.04 0.02 -0.01 0.00 2 6 -0.00 0.00 -0.05 0.30 -0.12 -0.00 -0.00 0.00 0.00 3 6 0.09 0.09 0.00 -0.03 -0.06 -0.04 -0.02 0.01 0.00 4 1 0.06 0.15 -0.05 0.21 -0.14 -0.01 0.39 -0.06 0.00 5 1 0.14 0.14 0.05 -0.26 -0.31 -0.08 -0.26 -0.26 -0.19 6 1 0.12 0.02 0.06 -0.17 0.21 -0.04 -0.17 0.32 0.19 7 6 -0.00 -0.00 -0.16 -0.05 0.13 -0.00 -0.00 -0.00 -0.03 8 6 0.00 -0.00 0.20 -0.15 0.16 0.00 0.00 -0.00 0.01 9 1 0.14 0.22 0.35 -0.13 0.14 -0.00 0.03 0.01 0.04 10 1 -0.14 -0.22 0.35 -0.13 0.14 0.00 -0.03 -0.01 0.04 11 1 -0.18 -0.19 -0.29 0.02 -0.08 0.01 -0.03 0.00 -0.04 12 1 0.18 0.19 -0.29 0.02 -0.08 -0.01 0.03 -0.00 -0.04 13 1 -0.00 0.00 -0.18 0.27 -0.18 -0.00 -0.00 0.00 0.02 14 1 -0.06 -0.15 -0.05 0.21 -0.14 0.01 -0.39 0.06 0.00 15 1 -0.12 -0.02 0.06 -0.17 0.21 0.04 0.17 -0.32 0.19 16 1 -0.14 -0.14 0.05 -0.26 -0.31 0.08 0.26 0.26 -0.19 4 5 6 A' A' A" Frequencies -- 269.8650 314.3618 341.2772 Red. masses -- 1.2038 2.7704 2.5495 Frc consts -- 0.0517 0.1613 0.1750 IR Inten -- 0.4105 28.4296 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.03 0.03 -0.12 0.08 0.10 -0.16 -0.07 2 6 -0.06 0.01 0.00 -0.19 0.08 0.00 -0.00 0.00 -0.14 3 6 0.03 0.04 0.03 0.03 -0.12 -0.08 -0.10 0.16 -0.07 4 1 0.44 0.03 -0.01 0.19 -0.30 0.03 -0.11 0.28 -0.16 5 1 -0.17 -0.18 -0.17 0.01 -0.16 -0.38 -0.16 0.10 0.10 6 1 -0.10 0.31 0.30 0.01 -0.09 -0.02 -0.14 0.24 -0.06 7 6 -0.02 -0.04 -0.00 0.12 -0.05 -0.00 0.00 -0.00 0.19 8 6 0.00 -0.07 -0.00 -0.01 0.24 -0.00 0.00 0.00 0.08 9 1 -0.00 -0.06 0.00 -0.02 0.25 -0.00 -0.20 0.14 0.04 10 1 -0.00 -0.06 -0.00 -0.02 0.25 0.00 0.20 -0.14 0.04 11 1 -0.03 -0.02 0.00 0.06 0.09 -0.01 0.16 -0.13 0.26 12 1 -0.03 -0.02 -0.00 0.06 0.09 0.01 -0.16 0.13 0.26 13 1 -0.05 0.01 0.00 -0.21 0.17 0.00 -0.00 0.00 -0.13 14 1 0.44 0.03 0.01 0.19 -0.30 -0.03 0.11 -0.28 -0.16 15 1 -0.10 0.31 -0.30 0.01 -0.09 0.02 0.14 -0.24 -0.06 16 1 -0.17 -0.18 0.17 0.01 -0.16 0.38 0.16 -0.10 0.10 7 8 9 A' A' A" Frequencies -- 379.6955 447.6849 760.7529 Red. masses -- 3.1809 2.8039 1.0969 Frc consts -- 0.2702 0.3311 0.3740 IR Inten -- 6.5082 0.0692 0.6470 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.11 -0.06 0.06 0.15 -0.00 -0.03 -0.05 2 6 -0.02 0.09 0.00 0.11 0.22 -0.00 0.00 -0.00 0.00 3 6 0.08 -0.06 -0.11 -0.06 0.06 -0.15 0.00 0.03 -0.05 4 1 0.12 -0.23 0.01 -0.11 -0.14 0.00 0.02 0.08 -0.09 5 1 0.12 -0.02 -0.33 -0.20 -0.08 -0.20 0.02 0.05 -0.01 6 1 0.12 -0.15 -0.13 -0.14 0.19 -0.41 0.02 0.02 0.02 7 6 -0.22 0.26 0.00 0.05 -0.18 -0.00 -0.00 0.00 0.03 8 6 0.04 -0.17 -0.00 0.02 -0.12 0.00 0.00 -0.00 0.03 9 1 0.08 -0.22 0.00 -0.04 -0.05 -0.00 0.43 -0.37 0.11 10 1 0.08 -0.22 -0.00 -0.04 -0.05 0.00 -0.43 0.37 0.11 11 1 -0.18 0.25 0.02 0.06 -0.22 -0.00 -0.04 0.37 0.07 12 1 -0.18 0.25 -0.02 0.06 -0.22 0.00 0.04 -0.37 0.07 13 1 -0.02 0.07 0.00 0.13 0.16 -0.00 -0.00 0.00 0.09 14 1 0.12 -0.23 -0.01 -0.11 -0.14 -0.00 -0.02 -0.08 -0.09 15 1 0.12 -0.15 0.13 -0.14 0.19 0.41 -0.02 -0.02 0.02 16 1 0.12 -0.02 0.33 -0.20 -0.08 0.20 -0.02 -0.05 -0.01 10 11 12 A' A" A" Frequencies -- 839.1060 851.8768 945.8715 Red. masses -- 2.8481 1.0782 1.3044 Frc consts -- 1.1815 0.4610 0.6876 IR Inten -- 1.0430 0.4134 2.9152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.22 -0.00 0.01 0.02 0.03 0.09 0.01 2 6 -0.06 -0.22 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.09 3 6 -0.01 0.08 -0.22 0.00 -0.01 0.02 -0.03 -0.09 0.01 4 1 0.12 0.33 -0.43 -0.02 -0.03 0.04 0.11 0.30 -0.29 5 1 0.11 0.20 -0.10 -0.02 -0.03 0.03 0.09 0.04 0.23 6 1 0.05 0.00 0.11 -0.01 0.01 -0.03 -0.01 -0.08 0.41 7 6 0.03 -0.01 0.00 -0.00 0.00 -0.05 -0.00 -0.00 -0.01 8 6 -0.02 0.02 0.00 0.00 0.00 -0.06 0.00 -0.00 -0.01 9 1 0.05 -0.06 0.00 0.26 0.39 0.21 0.00 0.03 0.01 10 1 0.05 -0.06 -0.00 -0.26 -0.39 0.21 -0.00 -0.03 0.01 11 1 0.03 -0.03 -0.00 0.39 0.16 0.21 0.04 -0.05 0.01 12 1 0.03 -0.03 0.00 -0.39 -0.16 0.21 -0.04 0.05 0.01 13 1 -0.07 -0.21 0.00 0.00 -0.00 -0.08 -0.00 0.00 0.33 14 1 0.12 0.33 0.43 0.02 0.03 0.04 -0.11 -0.30 -0.29 15 1 0.05 0.00 -0.11 0.01 -0.01 -0.03 0.01 0.08 0.41 16 1 0.11 0.20 0.10 0.02 0.03 0.03 -0.09 -0.04 0.23 13 14 15 A" A' A" Frequencies -- 977.8095 1016.2391 1059.0915 Red. masses -- 1.2129 1.1694 1.0429 Frc consts -- 0.6832 0.7115 0.6892 IR Inten -- 1.4057 30.2827 0.7981 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.02 0.07 -0.02 0.03 -0.00 0.00 -0.01 2 6 0.00 0.00 0.05 -0.02 -0.04 0.00 -0.00 -0.00 0.01 3 6 -0.06 0.06 -0.02 0.07 -0.02 -0.03 0.00 -0.00 -0.01 4 1 0.16 -0.09 0.06 -0.14 0.11 -0.10 -0.00 0.03 -0.04 5 1 0.15 0.26 -0.40 -0.13 -0.20 0.29 0.01 0.01 0.00 6 1 0.10 -0.23 0.16 -0.09 0.25 -0.19 -0.01 0.02 0.00 7 6 0.00 -0.00 -0.00 -0.02 -0.03 -0.00 -0.00 -0.00 0.05 8 6 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.02 9 1 -0.02 0.10 0.02 -0.03 0.07 0.00 -0.17 0.35 0.02 10 1 0.02 -0.10 0.02 -0.03 0.07 -0.00 0.17 -0.35 0.02 11 1 0.07 -0.05 0.03 -0.11 0.32 -0.00 -0.35 0.46 -0.09 12 1 -0.07 0.05 0.03 -0.11 0.32 0.00 0.35 -0.46 -0.09 13 1 -0.00 0.00 0.43 -0.16 0.37 -0.00 -0.00 0.00 0.08 14 1 -0.16 0.09 0.06 -0.14 0.11 0.10 0.00 -0.03 -0.04 15 1 -0.10 0.23 0.16 -0.09 0.25 0.19 0.01 -0.02 0.00 16 1 -0.15 -0.26 -0.40 -0.13 -0.20 -0.29 -0.01 -0.01 0.00 16 17 18 A' A' A" Frequencies -- 1139.7543 1151.2279 1171.1633 Red. masses -- 1.2191 1.3852 2.4986 Frc consts -- 0.9330 1.0816 2.0192 IR Inten -- 5.6194 0.0512 2.0826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.03 0.07 -0.03 -0.07 -0.01 -0.13 2 6 -0.00 0.01 0.00 0.05 -0.09 -0.00 -0.00 0.00 0.30 3 6 -0.01 -0.02 -0.01 -0.03 0.07 0.03 0.07 0.01 -0.13 4 1 0.03 0.06 -0.08 0.05 -0.18 0.19 -0.05 0.20 -0.25 5 1 0.03 0.03 0.02 0.02 0.09 -0.28 -0.01 -0.04 0.21 6 1 -0.01 -0.02 0.08 0.06 -0.11 -0.10 -0.06 0.26 -0.13 7 6 0.02 0.05 0.00 0.05 -0.07 0.00 0.00 -0.00 -0.04 8 6 0.06 -0.11 -0.00 -0.04 -0.04 -0.00 -0.00 0.00 -0.01 9 1 -0.47 0.49 -0.03 -0.12 0.02 -0.01 -0.09 0.09 -0.02 10 1 -0.47 0.49 0.03 -0.12 0.02 0.01 0.09 -0.09 -0.02 11 1 0.08 -0.00 0.02 -0.08 0.53 0.01 0.15 -0.14 0.03 12 1 0.08 -0.00 -0.02 -0.08 0.53 -0.01 -0.15 0.14 0.03 13 1 0.05 -0.05 -0.00 0.00 0.04 0.00 0.00 -0.00 0.53 14 1 0.03 0.06 0.08 0.05 -0.18 -0.19 0.05 -0.20 -0.25 15 1 -0.01 -0.02 -0.08 0.06 -0.11 0.10 0.06 -0.26 -0.13 16 1 0.03 0.03 -0.02 0.02 0.09 0.28 0.01 0.04 0.21 19 20 21 A' A" A" Frequencies -- 1192.5676 1228.3666 1270.9663 Red. masses -- 1.6545 1.3575 1.4203 Frc consts -- 1.3864 1.2068 1.3517 IR Inten -- 20.4876 0.3104 0.4068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.02 -0.04 -0.01 0.02 -0.05 -0.01 0.04 2 6 0.09 0.15 -0.00 0.00 0.00 -0.07 0.00 -0.00 -0.12 3 6 -0.05 -0.09 -0.02 0.04 0.01 0.02 0.05 0.01 0.04 4 1 0.11 0.19 -0.24 -0.06 -0.03 0.06 -0.09 -0.04 0.09 5 1 0.12 0.11 0.14 -0.05 -0.08 0.00 -0.06 -0.11 -0.02 6 1 -0.03 -0.07 0.35 -0.00 0.07 -0.15 0.01 0.07 -0.17 7 6 0.03 -0.06 -0.00 0.00 0.00 0.10 -0.00 0.00 -0.08 8 6 -0.05 0.00 0.00 0.00 -0.00 -0.11 0.00 -0.00 0.09 9 1 0.04 -0.13 -0.00 0.33 0.13 0.10 -0.24 -0.11 -0.06 10 1 0.04 -0.13 0.00 -0.33 -0.13 0.10 0.24 0.11 -0.06 11 1 -0.06 0.39 0.02 -0.24 -0.31 -0.09 0.20 0.21 0.06 12 1 -0.06 0.39 -0.02 0.24 0.31 -0.09 -0.20 -0.21 0.06 13 1 0.15 -0.04 -0.00 -0.00 0.00 0.53 -0.00 0.00 0.71 14 1 0.11 0.19 0.24 0.06 0.03 0.06 0.09 0.04 0.09 15 1 -0.03 -0.07 -0.35 0.00 -0.07 -0.15 -0.01 -0.07 -0.17 16 1 0.12 0.11 -0.14 0.05 0.08 0.00 0.06 0.11 -0.02 22 23 24 A' A' A" Frequencies -- 1291.8784 1340.3600 1417.3424 Red. masses -- 1.2279 1.6313 1.1751 Frc consts -- 1.2074 1.7267 1.3908 IR Inten -- 7.9226 6.6680 12.0565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.04 -0.07 2 6 0.08 -0.04 0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.02 3 6 -0.06 -0.01 0.00 0.00 -0.01 0.00 0.01 0.04 -0.07 4 1 0.12 -0.00 -0.02 -0.02 0.00 0.00 -0.01 -0.37 0.24 5 1 0.04 0.09 -0.05 -0.01 -0.02 0.04 -0.11 -0.06 0.39 6 1 0.01 -0.12 0.13 -0.01 0.02 0.01 0.09 -0.10 0.32 7 6 -0.04 -0.01 0.00 0.14 0.11 -0.00 -0.00 0.00 0.00 8 6 0.06 0.01 -0.00 -0.14 -0.06 -0.00 0.00 -0.00 -0.00 9 1 0.10 0.10 0.04 -0.23 -0.36 -0.13 -0.00 0.01 -0.00 10 1 0.10 0.10 -0.04 -0.23 -0.36 0.13 0.00 -0.01 -0.00 11 1 -0.05 -0.14 -0.02 0.40 -0.03 0.11 -0.01 0.01 -0.00 12 1 -0.05 -0.14 0.02 0.40 -0.03 -0.11 0.01 -0.01 -0.00 13 1 -0.26 0.84 -0.00 -0.20 0.40 -0.00 -0.00 0.00 0.08 14 1 0.12 -0.00 0.02 -0.02 0.00 -0.00 0.01 0.37 0.24 15 1 0.01 -0.12 -0.13 -0.01 0.02 -0.01 -0.09 0.10 0.32 16 1 0.04 0.09 0.05 -0.01 -0.02 -0.04 0.11 0.06 0.39 25 26 27 A' A" A' Frequencies -- 1435.5855 1480.5482 1487.0839 Red. masses -- 1.1899 1.0409 1.0990 Frc consts -- 1.4448 1.3443 1.4319 IR Inten -- 0.7842 0.6684 22.7956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.08 0.04 -0.00 0.01 -0.01 0.01 -0.00 2 6 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 3 6 0.00 0.05 -0.08 -0.04 0.00 0.01 -0.01 0.01 0.00 4 1 -0.00 -0.36 0.24 0.50 -0.05 -0.02 0.15 0.01 -0.02 5 1 -0.12 -0.07 0.39 0.07 0.11 0.30 -0.04 -0.02 0.10 6 1 0.10 -0.12 0.32 0.01 -0.09 -0.36 0.04 -0.09 -0.12 7 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.05 -0.01 0.00 8 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.06 -0.04 -0.00 9 1 -0.03 -0.00 -0.02 -0.01 -0.00 -0.00 0.29 0.24 0.27 10 1 -0.03 -0.00 0.02 0.01 0.00 -0.00 0.29 0.24 -0.27 11 1 0.00 0.02 0.01 -0.00 0.01 -0.00 0.38 0.09 0.26 12 1 0.00 0.02 -0.01 0.00 -0.01 -0.00 0.38 0.09 -0.26 13 1 0.01 -0.02 0.00 0.00 -0.00 0.05 0.00 -0.04 -0.00 14 1 -0.00 -0.36 -0.24 -0.50 0.05 -0.02 0.15 0.01 0.02 15 1 0.10 -0.12 -0.32 -0.01 0.09 -0.36 0.04 -0.09 0.12 16 1 -0.12 -0.07 -0.39 -0.07 -0.11 0.30 -0.04 -0.02 -0.10 28 29 30 A" A' A' Frequencies -- 1492.0853 1497.4500 1504.7667 Red. masses -- 1.0498 1.0435 1.0459 Frc consts -- 1.3770 1.3786 1.3953 IR Inten -- 8.2132 17.2838 6.2107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.03 -0.01 -0.00 0.01 -0.03 0.02 2 6 -0.00 0.00 -0.03 -0.02 -0.01 0.00 0.01 -0.03 -0.00 3 6 -0.00 -0.04 -0.01 -0.03 -0.01 0.00 0.01 -0.03 -0.02 4 1 -0.04 -0.19 0.13 0.41 -0.13 0.04 -0.23 -0.17 0.13 5 1 0.33 0.32 0.03 0.20 0.24 0.28 0.26 0.24 -0.09 6 1 -0.23 0.42 0.05 -0.10 0.11 -0.30 -0.20 0.40 0.18 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 8 6 -0.00 -0.00 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.00 9 1 0.01 -0.02 0.00 -0.08 -0.07 -0.08 0.09 0.08 0.09 10 1 -0.01 0.02 0.00 -0.08 -0.07 0.08 0.09 0.08 -0.09 11 1 0.00 -0.00 -0.00 -0.06 -0.02 -0.04 0.09 0.01 0.06 12 1 -0.00 0.00 -0.00 -0.06 -0.02 0.04 0.09 0.01 -0.06 13 1 -0.00 0.00 0.02 -0.01 -0.05 0.00 -0.01 0.01 -0.00 14 1 0.04 0.19 0.13 0.41 -0.13 -0.04 -0.23 -0.17 -0.13 15 1 0.23 -0.42 0.05 -0.10 0.11 0.30 -0.20 0.40 -0.18 16 1 -0.33 -0.32 0.03 0.20 0.24 -0.28 0.26 0.24 0.09 31 32 33 A' A' A" Frequencies -- 1578.7190 2929.5688 3044.5514 Red. masses -- 1.6804 1.0751 1.0346 Frc consts -- 2.4677 5.4363 5.6502 IR Inten -- 1.1044 16.3873 0.9482 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 0.01 -0.02 -0.03 2 6 -0.01 0.01 -0.00 -0.07 -0.03 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 4 1 0.04 -0.03 0.01 0.00 -0.01 -0.01 0.04 0.25 0.33 5 1 -0.00 -0.00 0.07 -0.02 0.02 -0.00 0.33 -0.31 0.01 6 1 0.00 -0.00 -0.01 -0.03 -0.02 0.00 -0.31 -0.16 0.01 7 6 0.16 0.08 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.14 -0.10 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 0.25 0.20 0.31 -0.01 -0.02 0.03 0.00 -0.00 -0.00 10 1 0.25 0.20 -0.31 -0.01 -0.02 -0.03 -0.00 0.00 -0.00 11 1 -0.36 -0.10 -0.35 0.00 -0.01 -0.00 -0.00 0.00 -0.00 12 1 -0.36 -0.10 0.35 0.00 -0.01 0.00 0.00 -0.00 -0.00 13 1 -0.03 0.02 -0.00 0.93 0.35 0.00 0.00 0.00 0.00 14 1 0.04 -0.03 -0.01 0.00 -0.01 0.01 -0.04 -0.25 0.33 15 1 0.00 -0.00 0.01 -0.03 -0.02 -0.00 0.31 0.16 0.01 16 1 -0.00 -0.00 -0.07 -0.02 0.02 0.00 -0.33 0.31 0.01 34 35 36 A' A" A' Frequencies -- 3046.8023 3110.4793 3112.2525 Red. masses -- 1.0351 1.1027 1.1030 Frc consts -- 5.6611 6.2859 6.2949 IR Inten -- 0.0596 2.6067 0.2240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.03 -0.03 0.05 -0.03 0.03 -0.05 0.03 2 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.02 -0.03 0.03 -0.05 -0.03 0.03 -0.05 -0.03 4 1 0.04 0.26 0.34 0.06 0.29 0.39 0.06 0.29 0.39 5 1 0.32 -0.30 0.01 -0.36 0.34 -0.02 -0.37 0.34 -0.02 6 1 -0.31 -0.16 0.01 -0.06 -0.04 -0.00 -0.02 -0.02 -0.01 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 10 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 11 1 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 12 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 13 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 14 1 0.04 0.26 -0.34 -0.06 -0.29 0.39 0.06 0.29 -0.39 15 1 -0.31 -0.16 -0.01 0.06 0.04 -0.00 -0.02 -0.02 0.01 16 1 0.32 -0.30 -0.01 0.36 -0.34 -0.02 -0.37 0.34 0.02 37 38 39 A" A' A' Frequencies -- 3131.9851 3133.7189 3139.0811 Red. masses -- 1.1049 1.1035 1.0590 Frc consts -- 6.3859 6.3849 6.1482 IR Inten -- 0.0867 5.1989 5.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.02 -0.06 -0.02 0.02 0.01 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 -0.06 -0.03 -0.02 -0.06 -0.02 -0.02 0.01 0.00 0.00 4 1 0.02 0.17 0.23 0.02 0.16 0.21 -0.00 -0.02 -0.03 5 1 0.13 -0.14 0.00 0.15 -0.16 0.00 -0.03 0.03 -0.00 6 1 0.55 0.28 -0.02 0.54 0.28 -0.03 -0.08 -0.04 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 8 6 -0.00 -0.00 0.00 0.01 0.01 0.00 0.05 0.04 0.00 9 1 0.00 0.00 -0.00 -0.05 -0.03 0.10 -0.28 -0.21 0.60 10 1 -0.00 -0.00 -0.00 -0.05 -0.03 -0.10 -0.28 -0.21 -0.60 11 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.02 12 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.02 13 1 -0.00 -0.00 -0.01 0.05 0.02 0.00 -0.05 -0.02 -0.00 14 1 -0.02 -0.17 0.23 0.02 0.16 -0.21 -0.00 -0.02 0.03 15 1 -0.55 -0.28 -0.02 0.54 0.28 0.03 -0.08 -0.04 -0.00 16 1 -0.13 0.14 0.00 0.15 -0.16 -0.00 -0.03 0.03 0.00 40 41 42 A' A" A" Frequencies -- 3158.0568 3233.6859 3255.7183 Red. masses -- 1.0567 1.1228 1.1199 Frc consts -- 6.2091 6.9176 6.9942 IR Inten -- 4.5706 3.1054 11.8457 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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 7 6 0.06 0.02 0.00 -0.00 -0.00 0.05 0.00 -0.00 -0.09 8 6 -0.00 -0.00 -0.00 0.00 0.00 -0.09 0.00 0.00 -0.05 9 1 -0.01 -0.01 0.02 -0.26 -0.19 0.52 -0.15 -0.11 0.29 10 1 -0.01 -0.01 -0.02 0.26 0.19 0.52 0.15 0.11 0.29 11 1 -0.35 -0.09 0.60 0.17 0.04 -0.29 -0.31 -0.08 0.52 12 1 -0.35 -0.09 -0.60 -0.17 -0.04 -0.29 0.31 0.08 0.52 13 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 16 1 -0.01 0.01 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 71.08608 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 297.874776 414.585582 556.527284 X -0.188660 -0.000000 0.982042 Y 0.982042 -0.000000 0.188660 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.29077 0.20892 0.15563 Rotational constants (GHZ): 6.05872 4.35312 3.24286 Zero-point vibrational energy 387175.9 (Joules/Mol) 92.53726 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 161.58 279.85 351.85 388.28 452.30 (Kelvin) 491.02 546.30 644.12 1094.55 1207.29 1225.66 1360.90 1406.85 1462.14 1523.80 1639.85 1656.36 1685.04 1715.84 1767.35 1828.64 1858.72 1928.48 2039.24 2065.49 2130.18 2139.58 2146.78 2154.50 2165.02 2271.42 4215.00 4380.43 4383.67 4475.29 4477.84 4506.23 4508.72 4516.44 4543.74 4652.55 4684.25 Zero-point correction= 0.147468 (Hartree/Particle) Thermal correction to Energy= 0.154444 Thermal correction to Enthalpy= 0.155388 Thermal correction to Gibbs Free Energy= 0.117861 Sum of electronic and zero-point Energies= -196.743597 Sum of electronic and thermal Energies= -196.736620 Sum of electronic and thermal Enthalpies= -196.735676 Sum of electronic and thermal Free Energies= -196.773204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.915 24.950 78.984 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.701 Rotational 0.889 2.981 25.733 Vibrational 95.138 18.989 14.550 Vibration 1 0.607 1.939 3.229 Vibration 2 0.635 1.848 2.184 Vibration 3 0.660 1.772 1.770 Vibration 4 0.674 1.729 1.597 Vibration 5 0.702 1.646 1.339 Vibration 6 0.721 1.593 1.206 Vibration 7 0.750 1.513 1.040 Vibration 8 0.807 1.366 0.803 Q Log10(Q) Ln(Q) Total Bot 0.613588D-54 -54.212123 -124.828027 Total V=0 0.415111D+14 13.618164 31.356982 Vib (Bot) 0.277545D-66 -66.556667 -153.252389 Vib (Bot) 1 0.182278D+01 0.260735 0.600365 Vib (Bot) 2 0.102726D+01 0.011682 0.026898 Vib (Bot) 3 0.800138D+00 -0.096835 -0.222972 Vib (Bot) 4 0.716190D+00 -0.144972 -0.333810 Vib (Bot) 5 0.599982D+00 -0.221862 -0.510855 Vib (Bot) 6 0.543648D+00 -0.264682 -0.609453 Vib (Bot) 7 0.476286D+00 -0.322132 -0.741736 Vib (Bot) 8 0.383772D+00 -0.415927 -0.957708 Vib (V=0) 0.187768D+02 1.273621 2.932621 Vib (V=0) 1 0.239012D+01 0.378419 0.871342 Vib (V=0) 2 0.164248D+01 0.215501 0.496210 Vib (V=0) 3 0.144351D+01 0.159421 0.367081 Vib (V=0) 4 0.137346D+01 0.137815 0.317331 Vib (V=0) 5 0.128101D+01 0.107553 0.247650 Vib (V=0) 6 0.123862D+01 0.092937 0.213994 Vib (V=0) 7 0.119054D+01 0.075745 0.174409 Vib (V=0) 8 0.113030D+01 0.053195 0.122485 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235576D+08 7.372131 16.974958 Rotational 0.938454D+05 4.972413 11.449404 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733087 -0.000305637 -0.000001123 2 6 0.000071796 0.000049218 -0.000043194 3 6 -0.000342451 -0.000305637 0.000648186 4 1 0.000047338 0.000027183 -0.000364384 5 1 0.000043270 0.000009416 -0.000062591 6 1 0.000201468 0.000254678 -0.000141705 7 6 -0.000084038 -0.000248812 0.000050559 8 6 -0.000009595 -0.000052553 0.000005773 9 1 -0.000039499 0.000046916 -0.000107005 10 1 0.000076031 0.000046916 0.000085027 11 1 0.000220785 0.000080621 0.000267683 12 1 -0.000133054 0.000080621 -0.000320463 13 1 0.000041790 0.000025791 -0.000025142 14 1 0.000344099 0.000027183 0.000128888 15 1 0.000219577 0.000254678 -0.000111604 16 1 0.000075569 0.000009416 -0.000008904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733087 RMS 0.000212481 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000366987 RMS 0.000106701 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 --- 0.00206 0.00318 0.00340 0.00614 0.02473 Eigenvalues --- 0.02525 0.03731 0.03784 0.04080 0.04433 Eigenvalues --- 0.04525 0.04602 0.04666 0.05257 0.06535 Eigenvalues --- 0.08956 0.09001 0.10635 0.11511 0.12155 Eigenvalues --- 0.12588 0.12974 0.13623 0.15041 0.16111 Eigenvalues --- 0.17598 0.17723 0.25406 0.28238 0.29001 Eigenvalues --- 0.31863 0.33569 0.33664 0.33865 0.33939 Eigenvalues --- 0.34655 0.34696 0.35732 0.35950 0.36133 Eigenvalues --- 0.36351 0.49743 Angle between quadratic step and forces= 49.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046556 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88770 -0.00001 0.00000 0.00006 0.00006 2.88776 R2 2.06207 -0.00037 0.00000 -0.00116 -0.00116 2.06091 R3 2.05779 0.00035 0.00000 0.00110 0.00110 2.05889 R4 2.06317 0.00003 0.00000 0.00007 0.00007 2.06324 R5 2.88770 -0.00001 0.00000 0.00006 0.00006 2.88776 R6 3.31667 -0.00006 0.00000 -0.00155 -0.00155 3.31511 R7 2.08834 -0.00005 0.00000 0.00003 0.00003 2.08838 R8 2.06207 -0.00037 0.00000 -0.00116 -0.00116 2.06091 R9 2.06317 0.00003 0.00000 0.00007 0.00007 2.06324 R10 2.05779 0.00035 0.00000 0.00110 0.00110 2.05889 R11 2.61373 -0.00005 0.00000 0.00020 0.00020 2.61392 R12 2.04305 0.00034 0.00000 0.00091 0.00091 2.04396 R13 2.04305 0.00034 0.00000 0.00091 0.00091 2.04396 R14 2.04925 0.00007 0.00000 0.00017 0.00017 2.04942 R15 2.04925 0.00007 0.00000 0.00017 0.00017 2.04942 A1 1.96004 0.00004 0.00000 0.00042 0.00042 1.96046 A2 1.93984 -0.00004 0.00000 -0.00063 -0.00063 1.93921 A3 1.88525 0.00000 0.00000 0.00015 0.00015 1.88539 A4 1.90319 0.00001 0.00000 0.00006 0.00006 1.90325 A5 1.87908 0.00002 0.00000 0.00083 0.00083 1.87991 A6 1.89432 -0.00002 0.00000 -0.00082 -0.00082 1.89349 A7 2.05838 0.00007 0.00000 0.00050 0.00050 2.05887 A8 1.83931 -0.00003 0.00000 0.00015 0.00015 1.83946 A9 1.86138 -0.00002 0.00000 -0.00043 -0.00043 1.86095 A10 1.83931 -0.00003 0.00000 0.00015 0.00015 1.83946 A11 1.86138 -0.00002 0.00000 -0.00043 -0.00043 1.86095 A12 2.01172 0.00003 0.00000 0.00010 0.00010 2.01182 A13 1.96004 0.00004 0.00000 0.00042 0.00042 1.96046 A14 1.88525 0.00000 0.00000 0.00015 0.00015 1.88539 A15 1.93984 -0.00004 0.00000 -0.00063 -0.00063 1.93921 A16 1.87908 0.00002 0.00000 0.00083 0.00083 1.87991 A17 1.90319 0.00001 0.00000 0.00006 0.00006 1.90325 A18 1.89432 -0.00002 0.00000 -0.00082 -0.00082 1.89349 A19 1.32514 0.00007 0.00000 0.00013 0.00013 1.32527 A20 1.87884 -0.00005 0.00000 -0.00011 -0.00011 1.87873 A21 1.87884 -0.00005 0.00000 -0.00011 -0.00011 1.87873 A22 2.08797 -0.00004 0.00000 -0.00054 -0.00054 2.08742 A23 2.08797 -0.00004 0.00000 -0.00054 -0.00054 2.08742 A24 2.02632 0.00008 0.00000 0.00098 0.00098 2.02731 A25 2.11932 -0.00007 0.00000 -0.00061 -0.00061 2.11871 A26 2.11932 -0.00007 0.00000 -0.00061 -0.00061 2.11871 A27 2.04261 0.00013 0.00000 0.00119 0.00119 2.04380 D1 -3.12626 0.00003 0.00000 0.00041 0.00041 -3.12585 D2 -1.08043 0.00001 0.00000 0.00100 0.00100 -1.07943 D3 1.06591 0.00002 0.00000 0.00098 0.00098 1.06689 D4 -0.98883 0.00003 0.00000 0.00033 0.00033 -0.98850 D5 1.05700 0.00001 0.00000 0.00092 0.00092 1.05792 D6 -3.07984 0.00002 0.00000 0.00090 0.00090 -3.07894 D7 1.08744 -0.00003 0.00000 -0.00095 -0.00095 1.08649 D8 3.13327 -0.00005 0.00000 -0.00036 -0.00036 3.13291 D9 -1.00357 -0.00003 0.00000 -0.00038 -0.00038 -1.00396 D10 3.12626 -0.00003 0.00000 -0.00041 -0.00041 3.12585 D11 -1.08744 0.00003 0.00000 0.00095 0.00095 -1.08649 D12 0.98883 -0.00003 0.00000 -0.00033 -0.00033 0.98850 D13 1.08043 -0.00001 0.00000 -0.00100 -0.00100 1.07943 D14 -3.13327 0.00005 0.00000 0.00036 0.00036 -3.13291 D15 -1.05700 -0.00001 0.00000 -0.00092 -0.00092 -1.05792 D16 -1.06591 -0.00002 0.00000 -0.00098 -0.00098 -1.06689 D17 1.00357 0.00003 0.00000 0.00038 0.00038 1.00396 D18 3.07984 -0.00002 0.00000 -0.00090 -0.00090 3.07894 D19 2.04703 -0.00003 0.00000 -0.00037 -0.00037 2.04666 D20 -2.19283 -0.00005 0.00000 -0.00090 -0.00090 -2.19374 D21 0.00371 -0.00001 0.00000 0.00016 0.00016 0.00387 D22 -2.04703 0.00003 0.00000 0.00037 0.00037 -2.04666 D23 -0.00371 0.00001 0.00000 -0.00016 -0.00016 -0.00387 D24 2.19283 0.00005 0.00000 0.00090 0.00090 2.19374 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 2.04332 -0.00002 0.00000 -0.00053 -0.00053 2.04279 D27 -2.04332 0.00002 0.00000 0.00053 0.00053 -2.04279 D28 -1.60514 -0.00001 0.00000 -0.00030 -0.00030 -1.60544 D29 1.60514 0.00001 0.00000 0.00030 0.00030 1.60544 D30 2.88852 0.00001 0.00000 -0.00031 -0.00031 2.88820 D31 -0.18439 0.00003 0.00000 0.00028 0.00028 -0.18410 D32 0.18439 -0.00003 0.00000 -0.00028 -0.00028 0.18410 D33 -2.88852 -0.00001 0.00000 0.00031 0.00031 -2.88820 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.001193 0.001800 YES RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-1.667790D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5281 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0912 -DE/DX = -0.0004 ! ! R3 R(1,15) 1.0889 -DE/DX = 0.0004 ! ! R4 R(1,16) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5281 -DE/DX = 0.0 ! ! R6 R(2,7) 1.7551 -DE/DX = -0.0001 ! ! R7 R(2,13) 1.1051 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0912 -DE/DX = -0.0004 ! ! R9 R(3,5) 1.0918 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0889 -DE/DX = 0.0004 ! ! R11 R(7,8) 1.3831 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0811 -DE/DX = 0.0003 ! ! R13 R(7,12) 1.0811 -DE/DX = 0.0003 ! ! R14 R(8,9) 1.0844 -DE/DX = 0.0001 ! ! R15 R(8,10) 1.0844 -DE/DX = 0.0001 ! ! A1 A(2,1,14) 112.3022 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.1448 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.0166 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.0449 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.6635 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.5363 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9363 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 105.3848 -DE/DX = 0.0 ! ! A9 A(1,2,13) 106.6491 -DE/DX = 0.0 ! ! A10 A(3,2,7) 105.3848 -DE/DX = 0.0 ! ! A11 A(3,2,13) 106.6491 -DE/DX = 0.0 ! ! A12 A(7,2,13) 115.2631 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.3022 -DE/DX = 0.0 ! ! A14 A(2,3,5) 108.0166 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.1448 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6635 -DE/DX = 0.0 ! ! A17 A(4,3,6) 109.0449 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.5363 -DE/DX = 0.0 ! ! A19 A(2,7,8) 75.9249 -DE/DX = 0.0001 ! ! A20 A(2,7,11) 107.6494 -DE/DX = 0.0 ! ! A21 A(2,7,12) 107.6494 -DE/DX = 0.0 ! ! A22 A(8,7,11) 119.6319 -DE/DX = 0.0 ! ! A23 A(8,7,12) 119.6319 -DE/DX = 0.0 ! ! A24 A(11,7,12) 116.0998 -DE/DX = 0.0001 ! ! A25 A(7,8,9) 121.4282 -DE/DX = -0.0001 ! ! A26 A(7,8,10) 121.4282 -DE/DX = -0.0001 ! ! A27 A(9,8,10) 117.0331 -DE/DX = 0.0001 ! ! D1 D(14,1,2,3) -179.1213 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -61.9039 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 61.0723 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -56.6555 -DE/DX = 0.0 ! ! D5 D(15,1,2,7) 60.5618 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) -176.4619 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 62.3059 -DE/DX = 0.0 ! ! D8 D(16,1,2,7) 179.5233 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -57.5004 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 179.1213 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -62.3059 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 56.6555 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 61.9039 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -179.5233 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -60.5618 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) -61.0723 -DE/DX = 0.0 ! ! D17 D(13,2,3,5) 57.5004 -DE/DX = 0.0 ! ! D18 D(13,2,3,6) 176.4619 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 117.2862 -DE/DX = 0.0 ! ! D20 D(1,2,7,11) -125.6401 -DE/DX = 0.0 ! ! D21 D(1,2,7,12) 0.2126 -DE/DX = 0.0 ! ! D22 D(3,2,7,8) -117.2862 -DE/DX = 0.0 ! ! D23 D(3,2,7,11) -0.2126 -DE/DX = 0.0 ! ! D24 D(3,2,7,12) 125.6401 -DE/DX = 0.0 ! ! D25 D(13,2,7,8) 0.0 -DE/DX = 0.0 ! ! D26 D(13,2,7,11) 117.0737 -DE/DX = 0.0 ! ! D27 D(13,2,7,12) -117.0737 -DE/DX = 0.0 ! ! D28 D(2,7,8,9) -91.9678 -DE/DX = 0.0 ! ! D29 D(2,7,8,10) 91.9678 -DE/DX = 0.0 ! ! D30 D(11,7,8,9) 165.4997 -DE/DX = 0.0 ! ! D31 D(11,7,8,10) -10.5646 -DE/DX = 0.0 ! ! D32 D(12,7,8,9) 10.5646 -DE/DX = 0.0 ! ! D33 D(12,7,8,10) -165.4997 -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 0.876177D+00 0.222702D+01 0.742853D+01 x -0.749663D+00 -0.190545D+01 -0.635591D+01 y 0.477476D-01 0.121362D+00 0.404821D+00 z 0.451011D+00 0.114636D+01 0.382383D+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 0.562447D+02 0.833461D+01 0.927351D+01 aniso 0.130854D+02 0.193905D+01 0.215748D+01 xx 0.609015D+02 0.902467D+01 0.100413D+02 yx -0.353400D+01 -0.523685D+00 -0.582679D+00 yy 0.512952D+02 0.760117D+01 0.845744D+01 zx -0.411478D+01 -0.609748D+00 -0.678436D+00 zy 0.212612D+01 0.315058D+00 0.350550D+00 zz 0.565375D+02 0.837799D+01 0.932178D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.00000000 6 2.47073345 -0.15736625 1.48643756 6 4.94646866 -0.15256035 0.00000000 1 6.59845349 -0.24140778 1.23093529 1 4.97154966 -1.82828521 -1.20332497 1 5.09015801 1.51483483 -1.19735157 6 2.55540167 2.58783366 3.34573275 6 2.49536135 0.64114467 5.08882686 1 0.72530230 -0.06079626 5.84617524 1 4.21879831 -0.16854363 5.84617524 1 4.31925412 3.54360296 2.95921460 1 0.85380191 3.65048540 2.95921460 1 2.41534308 -1.95328986 2.55074933 1 -1.65432023 0.01312655 1.23093529 1 -0.04066146 1.67308098 -1.19735157 1 -0.12830143 -1.67099419 -1.20332497 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.876177D+00 0.222702D+01 0.742853D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.876177D+00 0.222702D+01 0.742853D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.562447D+02 0.833461D+01 0.927351D+01 aniso 0.130854D+02 0.193905D+01 0.215748D+01 xx 0.540590D+02 0.801071D+01 0.891312D+01 yx -0.979767D-01 -0.145186D-01 -0.161542D-01 yy 0.508853D+02 0.754042D+01 0.838985D+01 zx 0.106119D+00 0.157253D-01 0.174967D-01 zy 0.344071D+01 0.509860D+00 0.567296D+00 zz 0.637900D+02 0.945270D+01 0.105175D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C5H11(1+)\BESSELMAN\11- May-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C5H11(+1) primary cation Cs\\1,1\C,0.,0.,0.\C,0.,0.,1 .528102583\C,1.3500317599,-0.0000000002,2.2440018436\H,1.2429600159,0. 0154827785,3.3298282764\H,1.8744206888,-0.9193095062,1.975904182\H,1.9 586034866,0.8484292775,1.9348252991\C,-0.7739616777,1.50484618,1.99373 18111\C,-1.61130533,0.5260112988,2.4974927717\H,-2.4496309579,0.148296 0793,1.9226058338\H,-1.4961566946,0.1482960791,3.5074559598\H,-0.10109 85379,2.0272110556,2.6595004337\H,-1.0469188506,2.0272110558,1.0873725 858\H,-0.5262855169,-0.9187085092,1.8447253899\H,-1.0094562824,0.01548 2779,-0.4141031449\H,0.5582571571,0.8484292777,-0.3928086413\H,0.48252 65086,-0.9193095059,-0.3376807269\\Version=ES64L-G16RevC.01\State=1-A' \HF=-196.8910644\RMSD=1.326e-09\RMSF=2.125e-04\ZeroPoint=0.1474675\The rmal=0.1544442\ETot=-196.7366202\HTot=-196.735676\GTot=-196.7732037\Di pole=-0.7496631,0.0477476,0.4510108\DipoleDeriv=-0.1095115,0.0585539,0 .0301153,0.1057553,0.0371044,-0.099808,-0.0747982,0.0178616,0.0913552, 0.2826616,-0.1827927,-0.0704685,-0.2957911,-0.0675519,0.1779532,-0.070 4684,0.1099714,0.2079252,0.0657626,0.0116517,0.0181468,0.1377226,0.037 1044,-0.0466726,0.1230602,-0.0600985,-0.083919,0.0543007,-0.0037261,0. 0356093,-0.0192869,0.100002,-0.0144879,0.0104028,-0.0054724,-0.0470749 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GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 24 minutes 30.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 3.3 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 11 10:18:56 2021.