Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557169/Gau-7653.inp" -scrdir="/scratch/webmo-13362/557169/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7654. 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 21-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,calcFC) Geom=Connectivity FREQ -------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=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; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- C8H12 cis 5,6-dimethyl-1,3-cyclohexadiene opening ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 H 5 B11 6 A10 1 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 3 A13 4 D12 0 C 1 B15 2 A14 3 D13 0 H 16 B16 1 A15 2 D14 0 H 16 B17 1 A16 2 D15 0 H 16 B18 1 A17 2 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.40873 B2 1.39137 B3 1.41058 B4 1.39137 B5 2.26678 B6 1.51159 B7 1.09659 B8 1.09997 B9 1.09521 B10 1.08087 B11 1.09361 B12 1.08937 B13 1.08937 B14 1.09361 B15 1.51159 B16 1.09659 B17 1.09521 B18 1.09997 B19 1.08087 A1 125.76307 A2 124.08138 A3 124.08138 A4 104.45225 A5 116.64113 A6 111.28234 A7 111.44406 A8 111.62938 A9 79.26818 A10 117.52238 A11 115.72013 A12 115.72013 A13 116.03803 A14 120.0983 A15 111.28234 A16 111.62938 A17 111.44406 A18 115.56132 D1 -30.83467 D2 0. D3 26.00176 D4 135.12735 D5 24.9349 D6 143.752 D7 -95.32758 D8 -113.86996 D9 144.16197 D10 -160.64073 D11 160.64073 D12 139.45808 D13 159.20664 D14 -152.77897 D15 -32.51649 D16 88.40393 D17 -58.84087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4087 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.5116 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0809 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3914 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0936 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4106 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0894 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3914 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4087 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0936 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.5116 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0809 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0966 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.1 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0952 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0966 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0952 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.1 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 120.0983 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 115.5613 calculate D2E/DX2 analytically ! ! A3 A(16,1,20) 113.4691 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.7631 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 117.5224 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 116.038 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.0814 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 117.4392 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 115.7201 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 124.0814 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 115.7201 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 117.4392 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 125.7631 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.038 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 117.5224 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.0983 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 115.5613 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 113.4691 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 111.2823 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 111.4441 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 111.6294 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.58 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 107.6222 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 108.0497 calculate D2E/DX2 analytically ! ! A25 A(1,16,17) 111.2823 calculate D2E/DX2 analytically ! ! A26 A(1,16,18) 111.6294 calculate D2E/DX2 analytically ! ! A27 A(1,16,19) 111.4441 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 107.6222 calculate D2E/DX2 analytically ! ! A29 A(17,16,19) 106.58 calculate D2E/DX2 analytically ! ! A30 A(18,16,19) 108.0497 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 159.2066 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,15) -10.9571 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -58.8409 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,15) 130.9954 calculate D2E/DX2 analytically ! ! D5 D(2,1,16,17) -152.779 calculate D2E/DX2 analytically ! ! D6 D(2,1,16,18) -32.5165 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,19) 88.4039 calculate D2E/DX2 analytically ! ! D8 D(20,1,16,17) 64.5316 calculate D2E/DX2 analytically ! ! D9 D(20,1,16,18) -175.2059 calculate D2E/DX2 analytically ! ! D10 D(20,1,16,19) -54.2855 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -30.8347 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 168.8294 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,4) 139.4581 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,14) -20.8779 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) -160.6407 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 160.6407 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 30.8347 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) -139.4581 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) -168.8294 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 20.8779 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -159.2066 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 58.8409 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 10.9571 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) -130.9954 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 152.779 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,9) -88.4039 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,10) 32.5165 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,8) -64.5316 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,9) 54.2855 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,10) 175.2059 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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= 91 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.408734 3 6 0 1.129015 0.000000 2.221899 4 6 0 2.356700 -0.598829 1.869856 5 6 0 2.584861 -1.260820 0.667516 6 6 0 1.972870 -0.962308 -0.565728 7 6 0 1.930102 -2.002053 -1.662087 8 1 0 1.069141 -1.847849 -2.323512 9 1 0 2.826690 -1.953590 -2.297466 10 1 0 1.857556 -3.015934 -1.254322 11 1 0 2.127044 0.042993 -0.931636 12 1 0 3.174076 -2.180009 0.729889 13 1 0 3.032619 -0.812923 2.696908 14 1 0 0.982014 0.187302 3.284926 15 1 0 -0.955586 -0.165681 1.914084 16 6 0 -1.222597 -0.464259 -0.758039 17 1 0 -0.952607 -0.861699 -1.743769 18 1 0 -1.757314 -1.252706 -0.217746 19 1 0 -1.924536 0.363919 -0.935035 20 1 0 0.504524 0.834411 -0.466372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408734 0.000000 3 C 2.492290 1.391370 0.000000 4 C 3.067408 2.474927 1.410582 0.000000 5 C 2.952415 2.969946 2.474927 1.391370 0.000000 6 C 2.266782 2.952415 3.067408 2.492290 1.408734 7 C 3.239760 4.142880 4.442444 3.824349 2.530847 8 H 3.155363 4.299683 4.907025 4.560942 3.404153 9 H 4.133405 5.053969 5.208001 4.407135 3.054427 10 H 3.757618 4.431506 4.659479 3.981461 2.702381 11 H 2.322522 3.162830 3.307974 2.883233 2.113483 12 H 3.919175 3.909991 3.340780 2.113708 1.093606 13 H 4.138953 3.393672 2.123720 1.089365 2.125918 14 H 3.433682 2.125918 1.089365 2.123720 3.393672 15 H 2.145766 1.093606 2.113708 3.340780 3.909991 16 C 1.511589 2.530847 3.824349 4.442444 4.142880 17 H 2.165806 3.404153 4.560942 4.907025 4.299683 18 H 2.169064 2.702381 3.981461 4.659479 4.431506 19 H 2.170383 3.054427 4.407135 5.208001 5.053969 20 H 1.080874 2.113483 2.883233 3.307974 3.162830 6 7 8 9 10 6 C 0.000000 7 C 1.511589 0.000000 8 H 2.165806 1.096593 0.000000 9 H 2.170383 1.099965 1.760919 0.000000 10 H 2.169064 1.095212 1.768951 1.776497 0.000000 11 H 1.080874 2.180495 2.575221 2.518202 3.087683 12 H 2.145766 2.701978 3.723484 3.055621 2.523705 13 H 3.433682 4.650850 5.489165 5.127113 4.673997 14 H 4.138953 5.492275 5.966909 6.256944 5.624239 15 H 3.919175 4.948581 4.988630 5.936276 5.106516 16 C 3.239760 3.622378 3.101143 4.580902 4.030469 17 H 3.155363 3.101143 2.322942 3.972642 3.574535 18 H 3.757618 4.030469 3.574535 5.082279 4.153402 19 H 4.133405 4.580902 3.972642 5.459048 5.082279 20 H 2.322522 3.392275 3.310933 4.064272 4.156527 11 12 13 14 15 11 H 0.000000 12 H 2.966257 0.000000 13 H 3.836533 2.399604 0.000000 14 H 4.371649 4.115521 2.356098 0.000000 15 H 4.200509 4.744886 4.115521 2.399604 0.000000 16 C 3.392275 4.948581 5.492275 4.650850 2.701978 17 H 3.310933 4.988630 5.966909 5.489165 3.723484 18 H 4.156527 5.106516 5.624239 4.673997 2.523705 19 H 4.064272 5.936276 6.256944 5.127113 3.055621 20 H 1.864238 4.200509 4.371649 3.836533 2.966257 16 17 18 19 20 16 C 0.000000 17 H 1.096593 0.000000 18 H 1.095212 1.768951 0.000000 19 H 1.099965 1.760919 1.776497 0.000000 20 H 2.180495 2.575221 3.087683 2.518202 0.000000 Stoichiometry C8H12 Framework group CS[X(C8H12)] Deg. of freedom 27 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 -0.390720 -0.481852 1.133391 2 6 0 0.127416 0.780074 1.484973 3 6 0 0.064824 1.930765 0.705291 4 6 0 0.064824 1.930765 -0.705291 5 6 0 0.127416 0.780074 -1.484973 6 6 0 -0.390720 -0.481852 -1.133391 7 6 0 0.127416 -1.729661 -1.811189 8 1 0 0.025331 -2.607135 -1.161471 9 1 0 -0.435804 -1.951849 -2.729524 10 1 0 1.185734 -1.635021 -2.076701 11 1 0 -1.452302 -0.510528 -0.932119 12 1 0 0.764041 0.835566 -2.372443 13 1 0 0.339388 2.873013 -1.178049 14 1 0 0.339388 2.873013 1.178049 15 1 0 0.764041 0.835566 2.372443 16 6 0 0.127416 -1.729661 1.811189 17 1 0 0.025331 -2.607135 1.161471 18 1 0 1.185734 -1.635021 2.076701 19 1 0 -0.435804 -1.951849 2.729524 20 1 0 -1.452302 -0.510528 0.932119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1980207 2.1068547 1.1396841 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 72 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 72 symmetry adapted basis functions of A" symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 351.8764303515 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.39D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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') (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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=81780939. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -311.982910315 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=81789180. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 30 vectors produced by pass 0 Test12= 1.04D-14 3.03D-09 XBig12= 1.00D-01 1.56D-01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.04D-14 3.03D-09 XBig12= 3.11D-02 6.93D-02. 30 vectors produced by pass 2 Test12= 1.04D-14 3.03D-09 XBig12= 7.62D-04 4.10D-03. 30 vectors produced by pass 3 Test12= 1.04D-14 3.03D-09 XBig12= 1.45D-05 4.87D-04. 30 vectors produced by pass 4 Test12= 1.04D-14 3.03D-09 XBig12= 8.32D-08 3.14D-05. 30 vectors produced by pass 5 Test12= 1.04D-14 3.03D-09 XBig12= 1.68D-10 1.58D-06. 12 vectors produced by pass 6 Test12= 1.04D-14 3.03D-09 XBig12= 1.73D-13 5.62D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 192 with 33 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19396 -10.19395 -10.17947 -10.17899 -10.17835 Alpha occ. eigenvalues -- -10.17835 -10.17675 -10.17675 -0.81837 -0.77153 Alpha occ. eigenvalues -- -0.75086 -0.69612 -0.65082 -0.58609 -0.56889 Alpha occ. eigenvalues -- -0.48869 -0.47779 -0.45845 -0.42258 -0.41357 Alpha occ. eigenvalues -- -0.40860 -0.39056 -0.38694 -0.37317 -0.34726 Alpha occ. eigenvalues -- -0.34085 -0.33505 -0.31171 -0.21559 -0.20758 Alpha virt. eigenvalues -- -0.00973 -0.00049 0.09463 0.09605 0.10460 Alpha virt. eigenvalues -- 0.12833 0.14214 0.15026 0.15175 0.17966 Alpha virt. eigenvalues -- 0.18463 0.18787 0.20748 0.23386 0.24939 Alpha virt. eigenvalues -- 0.25613 0.29518 0.32264 0.32802 0.33238 Alpha virt. eigenvalues -- 0.43989 0.47440 0.48483 0.50039 0.52204 Alpha virt. eigenvalues -- 0.56509 0.58115 0.58158 0.59476 0.60272 Alpha virt. eigenvalues -- 0.60465 0.63834 0.64078 0.66106 0.68614 Alpha virt. eigenvalues -- 0.71696 0.72093 0.74536 0.75739 0.79264 Alpha virt. eigenvalues -- 0.79985 0.82622 0.84279 0.86693 0.87218 Alpha virt. eigenvalues -- 0.87961 0.88045 0.90300 0.91501 0.93084 Alpha virt. eigenvalues -- 0.93293 0.94679 0.95072 0.96594 0.97968 Alpha virt. eigenvalues -- 0.99285 1.02223 1.04176 1.08942 1.10484 Alpha virt. eigenvalues -- 1.17061 1.25420 1.26912 1.31016 1.38800 Alpha virt. eigenvalues -- 1.39821 1.47813 1.52281 1.55653 1.60046 Alpha virt. eigenvalues -- 1.67685 1.69617 1.77991 1.82783 1.85542 Alpha virt. eigenvalues -- 1.87440 1.89171 1.92845 1.93752 1.97970 Alpha virt. eigenvalues -- 1.99060 2.03398 2.06337 2.08966 2.15297 Alpha virt. eigenvalues -- 2.16080 2.19109 2.20155 2.24480 2.28321 Alpha virt. eigenvalues -- 2.30809 2.31605 2.33699 2.37030 2.41259 Alpha virt. eigenvalues -- 2.44478 2.49315 2.56425 2.59225 2.62642 Alpha virt. eigenvalues -- 2.70083 2.75047 2.78033 2.87547 2.95208 Alpha virt. eigenvalues -- 3.20048 4.08515 4.15231 4.20786 4.24728 Alpha virt. eigenvalues -- 4.25787 4.45992 4.49711 4.65482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979586 0.523888 -0.034321 -0.018895 -0.013804 0.124339 2 C 0.523888 4.879405 0.551775 -0.043955 -0.032257 -0.013804 3 C -0.034321 0.551775 4.890365 0.534351 -0.043955 -0.018895 4 C -0.018895 -0.043955 0.534351 4.890365 0.551775 -0.034321 5 C -0.013804 -0.032257 -0.043955 0.551775 4.879405 0.523888 6 C 0.124339 -0.013804 -0.018895 -0.034321 0.523888 4.979586 7 C -0.002102 0.000607 0.000337 0.004533 -0.029876 0.351757 8 H -0.003543 0.000145 -0.000007 -0.000085 0.002426 -0.030435 9 H 0.001095 -0.000018 -0.000017 -0.000162 -0.002768 -0.030977 10 H -0.000463 -0.000141 0.000045 0.000091 -0.005132 -0.033381 11 H -0.020776 -0.001962 0.003136 -0.010878 -0.039128 0.382118 12 H 0.001417 -0.000061 0.003551 -0.043210 0.361640 -0.060754 13 H 0.000221 0.005523 -0.046728 0.356774 -0.044620 0.005587 14 H 0.005587 -0.044620 0.356774 -0.046728 0.005523 0.000221 15 H -0.060754 0.361640 -0.043210 0.003551 -0.000061 0.001417 16 C 0.351757 -0.029876 0.004533 0.000337 0.000607 -0.002102 17 H -0.030435 0.002426 -0.000085 -0.000007 0.000145 -0.003543 18 H -0.033381 -0.005132 0.000091 0.000045 -0.000141 -0.000463 19 H -0.030977 -0.002768 -0.000162 -0.000017 -0.000018 0.001095 20 H 0.382118 -0.039128 -0.010878 0.003136 -0.001962 -0.020776 7 8 9 10 11 12 1 C -0.002102 -0.003543 0.001095 -0.000463 -0.020776 0.001417 2 C 0.000607 0.000145 -0.000018 -0.000141 -0.001962 -0.000061 3 C 0.000337 -0.000007 -0.000017 0.000045 0.003136 0.003551 4 C 0.004533 -0.000085 -0.000162 0.000091 -0.010878 -0.043210 5 C -0.029876 0.002426 -0.002768 -0.005132 -0.039128 0.361640 6 C 0.351757 -0.030435 -0.030977 -0.033381 0.382118 -0.060754 7 C 5.120190 0.370034 0.361243 0.374280 -0.058052 -0.007600 8 H 0.370034 0.565110 -0.033379 -0.030117 -0.001568 -0.000035 9 H 0.361243 -0.033379 0.580892 -0.028495 -0.001611 0.001296 10 H 0.374280 -0.030117 -0.028495 0.559963 0.004847 0.004439 11 H -0.058052 -0.001568 -0.001611 0.004847 0.595067 0.005275 12 H -0.007600 -0.000035 0.001296 0.004439 0.005275 0.613625 13 H -0.000207 0.000002 0.000008 -0.000012 -0.000144 -0.005465 14 H 0.000005 -0.000000 0.000000 -0.000000 -0.000042 -0.000212 15 H 0.000003 -0.000005 0.000001 -0.000004 -0.000100 0.000026 16 C -0.003640 0.000104 0.000050 0.000259 0.001674 0.000003 17 H 0.000104 0.006740 -0.000136 0.000036 0.000371 -0.000005 18 H 0.000259 0.000036 -0.000002 -0.000051 -0.000061 -0.000004 19 H 0.000050 -0.000136 0.000002 -0.000002 -0.000115 0.000001 20 H 0.001674 0.000371 -0.000115 -0.000061 -0.012339 -0.000100 13 14 15 16 17 18 1 C 0.000221 0.005587 -0.060754 0.351757 -0.030435 -0.033381 2 C 0.005523 -0.044620 0.361640 -0.029876 0.002426 -0.005132 3 C -0.046728 0.356774 -0.043210 0.004533 -0.000085 0.000091 4 C 0.356774 -0.046728 0.003551 0.000337 -0.000007 0.000045 5 C -0.044620 0.005523 -0.000061 0.000607 0.000145 -0.000141 6 C 0.005587 0.000221 0.001417 -0.002102 -0.003543 -0.000463 7 C -0.000207 0.000005 0.000003 -0.003640 0.000104 0.000259 8 H 0.000002 -0.000000 -0.000005 0.000104 0.006740 0.000036 9 H 0.000008 0.000000 0.000001 0.000050 -0.000136 -0.000002 10 H -0.000012 -0.000000 -0.000004 0.000259 0.000036 -0.000051 11 H -0.000144 -0.000042 -0.000100 0.001674 0.000371 -0.000061 12 H -0.005465 -0.000212 0.000026 0.000003 -0.000005 -0.000004 13 H 0.617198 -0.008629 -0.000212 0.000005 -0.000000 -0.000000 14 H -0.008629 0.617198 -0.005465 -0.000207 0.000002 -0.000012 15 H -0.000212 -0.005465 0.613625 -0.007600 -0.000035 0.004439 16 C 0.000005 -0.000207 -0.007600 5.120190 0.370034 0.374280 17 H -0.000000 0.000002 -0.000035 0.370034 0.565110 -0.030117 18 H -0.000000 -0.000012 0.004439 0.374280 -0.030117 0.559963 19 H 0.000000 0.000008 0.001296 0.361243 -0.033379 -0.028495 20 H -0.000042 -0.000144 0.005275 -0.058052 -0.001568 0.004847 19 20 1 C -0.030977 0.382118 2 C -0.002768 -0.039128 3 C -0.000162 -0.010878 4 C -0.000017 0.003136 5 C -0.000018 -0.001962 6 C 0.001095 -0.020776 7 C 0.000050 0.001674 8 H -0.000136 0.000371 9 H 0.000002 -0.000115 10 H -0.000002 -0.000061 11 H -0.000115 -0.012339 12 H 0.000001 -0.000100 13 H 0.000000 -0.000042 14 H 0.000008 -0.000144 15 H 0.001296 0.005275 16 C 0.361243 -0.058052 17 H -0.033379 -0.001568 18 H -0.028495 0.004847 19 H 0.580892 -0.001611 20 H -0.001611 0.595067 Mulliken charges: 1 1 C -0.120554 2 C -0.111686 3 C -0.146700 4 C -0.146700 5 C -0.111686 6 C -0.120554 7 C -0.483599 8 H 0.154342 9 H 0.153094 10 H 0.153899 11 H 0.154288 12 H 0.126173 13 H 0.120742 14 H 0.120742 15 H 0.126173 16 C -0.483599 17 H 0.154342 18 H 0.153899 19 H 0.153094 20 H 0.154288 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033735 2 C 0.014487 3 C -0.025958 4 C -0.025958 5 C 0.014487 6 C 0.033735 7 C -0.022263 16 C -0.022263 APT charges: 1 1 C -0.483818 2 C -0.511743 3 C -0.540816 4 C -0.540816 5 C -0.511743 6 C -0.483818 7 C -1.241556 8 H 0.372601 9 H 0.556388 10 H 0.385068 11 H 0.383513 12 H 0.490008 13 H 0.590355 14 H 0.590355 15 H 0.490008 16 C -1.241556 17 H 0.372601 18 H 0.385068 19 H 0.556388 20 H 0.383513 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100305 2 C -0.021735 3 C 0.049539 4 C 0.049539 5 C -0.021735 6 C -0.100305 7 C 0.072501 16 C 0.072501 Electronic spatial extent (au): = 1094.6033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0572 Y= -0.8345 Z= -0.0000 Tot= 0.8365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2403 YY= -47.9848 ZZ= -48.3886 XY= 1.8912 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3691 YY= 0.8864 ZZ= 0.4826 XY= 1.8912 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7375 YYY= 3.6125 ZZZ= -0.0000 XYY= 2.6397 XXY= -4.0123 XXZ= -0.0000 XZZ= 4.5787 YZZ= -1.3862 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.7414 YYYY= -695.0102 ZZZZ= -679.7306 XXXY= -11.3914 XXXZ= 0.0000 YYYX= 0.0041 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -143.0555 XXZZ= -129.8589 YYZZ= -230.7746 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 4.5753 N-N= 3.518764303515D+02 E-N=-1.424965277325D+03 KE= 3.088281607840D+02 Symmetry A' KE= 1.559926050560D+02 Symmetry A" KE= 1.528355557280D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.958 15.060 168.261 0.000 -0.000 184.850 Calling FoFJK, ICntrl= 100127 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 -0.000001364 -0.000004542 -0.000006948 2 6 0.000009977 0.000008511 0.000005233 3 6 -0.000010353 -0.000003532 -0.000001448 4 6 0.000002093 -0.000009603 -0.000005017 5 6 0.000003425 0.000011707 0.000007112 6 6 -0.000005672 -0.000002440 -0.000005712 7 6 0.000001577 -0.000000372 -0.000000801 8 1 -0.000000256 -0.000001446 0.000000424 9 1 -0.000000646 -0.000000982 -0.000000201 10 1 0.000000136 -0.000000303 0.000000378 11 1 0.000003903 -0.000003857 -0.000000015 12 1 0.000002861 0.000001948 0.000001327 13 1 0.000000699 0.000001388 0.000000178 14 1 0.000000743 0.000001367 0.000000165 15 1 0.000000543 0.000003079 0.000001992 16 6 -0.000001435 0.000001097 0.000000063 17 1 -0.000000753 -0.000001204 0.000000566 18 1 -0.000000130 -0.000000174 0.000000454 19 1 -0.000000481 -0.000001063 -0.000000249 20 1 -0.000004867 0.000000421 0.000002500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011707 RMS 0.000003853 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025004 RMS 0.000005985 Search for a saddle point. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07844 0.00082 0.00096 0.00388 0.01801 Eigenvalues --- 0.01871 0.02125 0.02380 0.02604 0.02667 Eigenvalues --- 0.02798 0.05910 0.05916 0.06016 0.06034 Eigenvalues --- 0.06415 0.09764 0.10422 0.11938 0.12025 Eigenvalues --- 0.12247 0.12417 0.12498 0.12915 0.13861 Eigenvalues --- 0.14537 0.14856 0.15508 0.17147 0.19065 Eigenvalues --- 0.19409 0.21606 0.21758 0.26322 0.29139 Eigenvalues --- 0.30995 0.31037 0.32833 0.32913 0.33780 Eigenvalues --- 0.33869 0.34368 0.34572 0.34633 0.34658 Eigenvalues --- 0.35307 0.35365 0.36510 0.37582 0.44613 Eigenvalues --- 0.46015 0.49218 0.58202 1.45006 Eigenvectors required to have negative eigenvalues: D24 D3 D4 D26 R1 1 0.35568 -0.35568 -0.34195 0.34195 0.17557 R10 D7 D28 D5 D27 1 0.17557 -0.16889 0.16889 -0.16112 0.16112 RFO step: Lambda0=4.648808491D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021867 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.50D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66212 0.00000 0.00000 0.00002 0.00002 2.66214 R2 2.85649 0.00000 0.00000 -0.00000 -0.00000 2.85649 R3 2.04256 -0.00000 0.00000 -0.00001 -0.00001 2.04255 R4 2.62931 -0.00000 0.00000 -0.00002 -0.00002 2.62929 R5 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 R6 2.66561 0.00001 0.00000 0.00000 0.00000 2.66562 R7 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 R8 2.62931 -0.00000 0.00000 -0.00002 -0.00002 2.62929 R9 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 R10 2.66212 0.00000 0.00000 0.00002 0.00002 2.66214 R11 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 R12 2.85649 0.00000 0.00000 -0.00000 -0.00000 2.85649 R13 2.04256 -0.00000 0.00000 -0.00001 -0.00001 2.04255 R14 2.07226 -0.00000 0.00000 0.00000 0.00000 2.07226 R15 2.07863 -0.00000 0.00000 -0.00000 -0.00000 2.07863 R16 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R17 2.07226 -0.00000 0.00000 0.00000 0.00000 2.07226 R18 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R19 2.07863 -0.00000 0.00000 -0.00000 -0.00000 2.07863 A1 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A2 2.01693 -0.00000 0.00000 -0.00001 -0.00001 2.01692 A3 1.98041 -0.00000 0.00000 -0.00000 -0.00000 1.98041 A4 2.19498 0.00002 0.00000 0.00005 0.00005 2.19503 A5 2.05115 -0.00001 0.00000 -0.00002 -0.00002 2.05114 A6 2.02525 -0.00001 0.00000 -0.00003 -0.00003 2.02521 A7 2.16563 0.00003 0.00000 0.00003 0.00003 2.16566 A8 2.04970 -0.00001 0.00000 -0.00001 -0.00001 2.04969 A9 2.01970 -0.00001 0.00000 -0.00000 -0.00000 2.01970 A10 2.16563 0.00003 0.00000 0.00003 0.00003 2.16566 A11 2.01970 -0.00001 0.00000 -0.00000 -0.00000 2.01970 A12 2.04970 -0.00001 0.00000 -0.00001 -0.00001 2.04969 A13 2.19498 0.00002 0.00000 0.00005 0.00005 2.19503 A14 2.02525 -0.00001 0.00000 -0.00003 -0.00003 2.02521 A15 2.05115 -0.00001 0.00000 -0.00002 -0.00002 2.05114 A16 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A17 2.01693 -0.00000 0.00000 -0.00001 -0.00001 2.01692 A18 1.98041 -0.00000 0.00000 -0.00000 -0.00000 1.98041 A19 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A20 1.94507 0.00000 0.00000 0.00001 0.00001 1.94508 A21 1.94830 0.00000 0.00000 0.00000 0.00000 1.94830 A22 1.86017 -0.00000 0.00000 -0.00000 -0.00000 1.86017 A23 1.87836 -0.00000 0.00000 -0.00001 -0.00001 1.87835 A24 1.88582 -0.00000 0.00000 0.00001 0.00001 1.88583 A25 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A26 1.94830 0.00000 0.00000 0.00000 0.00000 1.94830 A27 1.94507 0.00000 0.00000 0.00001 0.00001 1.94508 A28 1.87836 -0.00000 0.00000 -0.00001 -0.00001 1.87835 A29 1.86017 -0.00000 0.00000 -0.00000 -0.00000 1.86017 A30 1.88582 -0.00000 0.00000 0.00001 0.00001 1.88583 D1 2.77868 0.00000 0.00000 -0.00007 -0.00007 2.77861 D2 -0.19124 -0.00000 0.00000 -0.00005 -0.00005 -0.19129 D3 -1.02697 -0.00000 0.00000 -0.00009 -0.00009 -1.02705 D4 2.28630 -0.00000 0.00000 -0.00007 -0.00007 2.28623 D5 -2.66650 -0.00000 0.00000 0.00032 0.00032 -2.66618 D6 -0.56752 -0.00000 0.00000 0.00030 0.00030 -0.56722 D7 1.54294 -0.00000 0.00000 0.00032 0.00032 1.54326 D8 1.12629 0.00000 0.00000 0.00034 0.00034 1.12663 D9 -3.05792 0.00000 0.00000 0.00032 0.00032 -3.05760 D10 -0.94746 0.00000 0.00000 0.00034 0.00034 -0.94712 D11 -0.53817 0.00000 0.00000 0.00015 0.00015 -0.53801 D12 2.94663 -0.00000 0.00000 0.00008 0.00008 2.94671 D13 2.43400 0.00000 0.00000 0.00014 0.00014 2.43415 D14 -0.36439 0.00000 0.00000 0.00007 0.00007 -0.36432 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.80371 -0.00000 0.00000 -0.00007 -0.00007 -2.80378 D17 2.80371 0.00000 0.00000 0.00007 0.00007 2.80378 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.53817 -0.00000 0.00000 -0.00015 -0.00015 0.53801 D20 -2.43400 -0.00000 0.00000 -0.00014 -0.00014 -2.43415 D21 -2.94663 0.00000 0.00000 -0.00008 -0.00008 -2.94671 D22 0.36439 -0.00000 0.00000 -0.00007 -0.00007 0.36432 D23 -2.77868 -0.00000 0.00000 0.00007 0.00007 -2.77861 D24 1.02697 0.00000 0.00000 0.00009 0.00009 1.02705 D25 0.19124 0.00000 0.00000 0.00005 0.00005 0.19129 D26 -2.28630 0.00000 0.00000 0.00007 0.00007 -2.28623 D27 2.66650 0.00000 0.00000 -0.00032 -0.00032 2.66618 D28 -1.54294 0.00000 0.00000 -0.00032 -0.00032 -1.54326 D29 0.56752 0.00000 0.00000 -0.00030 -0.00030 0.56722 D30 -1.12629 -0.00000 0.00000 -0.00034 -0.00034 -1.12663 D31 0.94746 -0.00000 0.00000 -0.00034 -0.00034 0.94712 D32 3.05792 -0.00000 0.00000 -0.00032 -0.00032 3.05760 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000944 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-3.831179D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4087 -DE/DX = 0.0 ! ! R2 R(1,16) 1.5116 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0809 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3914 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0936 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4106 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0894 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3914 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4087 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0936 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5116 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0809 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0966 -DE/DX = 0.0 ! ! R15 R(7,9) 1.1 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0952 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0966 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0952 -DE/DX = 0.0 ! ! R19 R(16,19) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,16) 120.0983 -DE/DX = 0.0 ! ! A2 A(2,1,20) 115.5613 -DE/DX = 0.0 ! ! A3 A(16,1,20) 113.4691 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.7631 -DE/DX = 0.0 ! ! A5 A(1,2,15) 117.5224 -DE/DX = 0.0 ! ! A6 A(3,2,15) 116.038 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.0814 -DE/DX = 0.0 ! ! A8 A(2,3,14) 117.4392 -DE/DX = 0.0 ! ! A9 A(4,3,14) 115.7201 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.0814 -DE/DX = 0.0 ! ! A11 A(3,4,13) 115.7201 -DE/DX = 0.0 ! ! A12 A(5,4,13) 117.4392 -DE/DX = 0.0 ! ! A13 A(4,5,6) 125.7631 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.038 -DE/DX = 0.0 ! ! A15 A(6,5,12) 117.5224 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.0983 -DE/DX = 0.0 ! ! A17 A(5,6,11) 115.5613 -DE/DX = 0.0 ! ! A18 A(7,6,11) 113.4691 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.2823 -DE/DX = 0.0 ! ! A20 A(6,7,9) 111.4441 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.6294 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.58 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.6222 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.0497 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.2823 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.6294 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.4441 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.6222 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.58 -DE/DX = 0.0 ! ! A30 A(18,16,19) 108.0497 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 159.2066 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) -10.9571 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -58.8409 -DE/DX = 0.0 ! ! D4 D(20,1,2,15) 130.9954 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -152.779 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -32.5165 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 88.4039 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 64.5316 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -175.2059 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -54.2855 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -30.8347 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 168.8294 -DE/DX = 0.0 ! ! D13 D(15,2,3,4) 139.4581 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) -20.8779 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -160.6407 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 160.6407 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 30.8347 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -139.4581 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -168.8294 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 20.8779 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -159.2066 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 58.8409 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 10.9571 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -130.9954 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 152.779 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -88.4039 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 32.5165 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -64.5316 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 54.2855 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 175.2059 -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 1.408734 3 6 0 1.129015 -0.000000 2.221899 4 6 0 2.356700 -0.598829 1.869856 5 6 0 2.584861 -1.260820 0.667516 6 6 0 1.972870 -0.962308 -0.565728 7 6 0 1.930102 -2.002053 -1.662087 8 1 0 1.069141 -1.847849 -2.323512 9 1 0 2.826690 -1.953590 -2.297466 10 1 0 1.857556 -3.015934 -1.254322 11 1 0 2.127044 0.042993 -0.931636 12 1 0 3.174076 -2.180009 0.729889 13 1 0 3.032619 -0.812923 2.696908 14 1 0 0.982014 0.187302 3.284926 15 1 0 -0.955586 -0.165681 1.914084 16 6 0 -1.222597 -0.464259 -0.758039 17 1 0 -0.952607 -0.861699 -1.743769 18 1 0 -1.757314 -1.252706 -0.217746 19 1 0 -1.924536 0.363919 -0.935035 20 1 0 0.504524 0.834411 -0.466372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408734 0.000000 3 C 2.492290 1.391370 0.000000 4 C 3.067408 2.474927 1.410582 0.000000 5 C 2.952415 2.969946 2.474927 1.391370 0.000000 6 C 2.266782 2.952415 3.067408 2.492290 1.408734 7 C 3.239760 4.142880 4.442444 3.824349 2.530847 8 H 3.155363 4.299683 4.907025 4.560942 3.404153 9 H 4.133405 5.053969 5.208001 4.407135 3.054427 10 H 3.757618 4.431506 4.659479 3.981461 2.702381 11 H 2.322522 3.162830 3.307974 2.883233 2.113483 12 H 3.919175 3.909991 3.340780 2.113708 1.093606 13 H 4.138953 3.393672 2.123720 1.089365 2.125918 14 H 3.433682 2.125918 1.089365 2.123720 3.393672 15 H 2.145766 1.093606 2.113708 3.340780 3.909991 16 C 1.511589 2.530847 3.824349 4.442444 4.142880 17 H 2.165806 3.404153 4.560942 4.907025 4.299683 18 H 2.169064 2.702381 3.981461 4.659479 4.431506 19 H 2.170383 3.054427 4.407135 5.208001 5.053969 20 H 1.080874 2.113483 2.883233 3.307974 3.162830 6 7 8 9 10 6 C 0.000000 7 C 1.511589 0.000000 8 H 2.165806 1.096593 0.000000 9 H 2.170383 1.099965 1.760919 0.000000 10 H 2.169064 1.095212 1.768951 1.776497 0.000000 11 H 1.080874 2.180495 2.575221 2.518202 3.087683 12 H 2.145766 2.701978 3.723484 3.055621 2.523705 13 H 3.433682 4.650850 5.489165 5.127113 4.673997 14 H 4.138953 5.492275 5.966909 6.256944 5.624239 15 H 3.919175 4.948581 4.988630 5.936276 5.106516 16 C 3.239760 3.622378 3.101143 4.580902 4.030469 17 H 3.155363 3.101143 2.322942 3.972642 3.574535 18 H 3.757618 4.030469 3.574535 5.082279 4.153402 19 H 4.133405 4.580902 3.972642 5.459048 5.082279 20 H 2.322522 3.392275 3.310933 4.064272 4.156527 11 12 13 14 15 11 H 0.000000 12 H 2.966257 0.000000 13 H 3.836533 2.399604 0.000000 14 H 4.371649 4.115521 2.356098 0.000000 15 H 4.200509 4.744886 4.115521 2.399604 0.000000 16 C 3.392275 4.948581 5.492275 4.650850 2.701978 17 H 3.310933 4.988630 5.966909 5.489165 3.723484 18 H 4.156527 5.106516 5.624239 4.673997 2.523705 19 H 4.064272 5.936276 6.256944 5.127113 3.055621 20 H 1.864238 4.200509 4.371649 3.836533 2.966257 16 17 18 19 20 16 C 0.000000 17 H 1.096593 0.000000 18 H 1.095212 1.768951 0.000000 19 H 1.099965 1.760919 1.776497 0.000000 20 H 2.180495 2.575221 3.087683 2.518202 0.000000 Stoichiometry C8H12 Framework group CS[X(C8H12)] Deg. of freedom 27 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 -0.390720 -0.481852 1.133391 2 6 0 0.127416 0.780074 1.484973 3 6 0 0.064824 1.930765 0.705291 4 6 0 0.064824 1.930765 -0.705291 5 6 0 0.127416 0.780074 -1.484973 6 6 0 -0.390720 -0.481852 -1.133391 7 6 0 0.127416 -1.729661 -1.811189 8 1 0 0.025331 -2.607135 -1.161471 9 1 0 -0.435804 -1.951849 -2.729524 10 1 0 1.185734 -1.635021 -2.076701 11 1 0 -1.452302 -0.510528 -0.932119 12 1 0 0.764041 0.835566 -2.372443 13 1 0 0.339388 2.873013 -1.178049 14 1 0 0.339388 2.873013 1.178049 15 1 0 0.764041 0.835566 2.372443 16 6 0 0.127416 -1.729661 1.811189 17 1 0 0.025331 -2.607135 1.161471 18 1 0 1.185734 -1.635021 2.076701 19 1 0 -0.435804 -1.951849 2.729524 20 1 0 -1.452302 -0.510528 0.932119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1980207 2.1068547 1.1396841 B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,D8,0 H,5,B11,6,A10,1,D9,0 H,4,B12,3,A11,2,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,3,A13,4,D12,0 C,1,B15,2,A14,3,D13,0 H,16,B16,1,A15,2,D14,0 H,16,B17,1,A16,2,D15,0 H,16,B18,1,A17,2,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.4087342 B2=1.39137039 B3=1.410582 B4=1.39137039 B5=2.266782 B6=1.51158934 B7=1.09659265 B8=1.0999652 B9=1.09521246 B10=1.08087422 B11=1.09360585 B12=1.08936532 B13=1.08936532 B14=1.09360585 B15=1.51158934 B16=1.09659265 B17=1.09521246 B18=1.0999652 B19=1.08087422 A1=125.7630652 A2=124.08137842 A3=124.08137842 A4=104.45224513 A5=116.64113265 A6=111.28234338 A7=111.44405751 A8=111.62937521 A9=79.26818365 A10=117.52237968 A11=115.72012929 A12=115.72012929 A13=116.0380299 A14=120.0982994 A15=111.28234338 A16=111.62937521 A17=111.44405751 A18=115.56132048 D1=-30.83467201 D2=0. D3=26.00176254 D4=135.12735208 D5=24.93489855 D6=143.7519972 D7=-95.32758036 D8=-113.86995974 D9=144.16196547 D10=-160.6407298 D11=160.6407298 D12=139.45808453 D13=159.20664034 D14=-152.77896755 D15=-32.51648864 D16=88.4039338 D17=-58.84086536 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\6-31G(d)\C8H12\BESSELMAN\21-Jan-2021\0 \\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,calcFC) Geom=Connectivity FREQ \\C8H12 cis 5,6-dimethyl-1,3-cyclohexadiene opening\\0,1\C,0.,0.,0.\C, 0.,0.,1.4087342\C,1.1290146089,0.,2.2218993552\C,2.356699899,-0.598828 8753,1.8698561936\C,2.584861437,-1.2608195924,0.6675159092\C,1.9728700 039,-0.9623081217,-0.5657275517\C,1.93010225,-2.0020527364,-1.66208716 28\H,1.0691413805,-1.8478489691,-2.3235121592\H,2.8266896424,-1.953589 8297,-2.2974656659\H,1.8575558281,-3.0159340404,-1.254322452\H,2.12704 41586,0.0429931667,-0.9316356319\H,3.1740757218,-2.1800094063,0.729888 6763\H,3.0326188196,-0.8129233999,2.6969075552\H,0.9820135714,0.187301 694,3.2849259671\H,-0.9555861766,-0.1656814593,1.9140840417\C,-1.22259 6554,-0.4642587315,-0.7580394697\H,-0.9526068925,-0.8616994614,-1.7437 685885\H,-1.7573141596,-1.2527064881,-0.2177455138\H,-1.9245356855,0.3 639185271,-0.9350347571\H,0.5045241148,0.8344108539,-0.4663721882\\Ver sion=ES64L-G16RevC.01\State=1-A'\HF=-311.9829103\RMSD=7.247e-09\RMSF=3 .853e-06\Dipole=-0.1300098,-0.0985084,-0.2858212\Polar=0.,0.,0.,0.,0., 0.\Quadrupole=-0.0773853,-1.2626147,1.34,-0.9253027,0.0527231,-0.46872 53\PG=CS [X(C8H12)]\\@ The archive entry for this job was punched. WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 12 minutes 26.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 2.9 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 06:36:59 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/557169/Gau-7654.chk" ------------------------------------------------- C8H12 cis 5,6-dimethyl-1,3-cyclohexadiene opening ------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.4087342 C,0,1.1290146089,0.,2.2218993552 C,0,2.356699899,-0.5988288753,1.8698561936 C,0,2.584861437,-1.2608195924,0.6675159092 C,0,1.9728700039,-0.9623081217,-0.5657275517 C,0,1.93010225,-2.0020527364,-1.6620871628 H,0,1.0691413805,-1.8478489691,-2.3235121592 H,0,2.8266896424,-1.9535898297,-2.2974656659 H,0,1.8575558281,-3.0159340404,-1.254322452 H,0,2.1270441586,0.0429931667,-0.9316356319 H,0,3.1740757218,-2.1800094063,0.7298886763 H,0,3.0326188196,-0.8129233999,2.6969075552 H,0,0.9820135714,0.187301694,3.2849259671 H,0,-0.9555861766,-0.1656814593,1.9140840417 C,0,-1.222596554,-0.4642587315,-0.7580394697 H,0,-0.9526068925,-0.8616994614,-1.7437685885 H,0,-1.7573141596,-1.2527064881,-0.2177455138 H,0,-1.9245356855,0.3639185271,-0.9350347571 H,0,0.5045241148,0.8344108539,-0.4663721882 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4087 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.5116 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0809 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3914 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0936 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4106 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0894 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3914 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4087 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0936 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.5116 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0809 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0966 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.1 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0952 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0966 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0952 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.1 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 120.0983 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 115.5613 calculate D2E/DX2 analytically ! ! A3 A(16,1,20) 113.4691 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.7631 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 117.5224 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 116.038 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.0814 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 117.4392 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 115.7201 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 124.0814 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 115.7201 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 117.4392 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 125.7631 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.038 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 117.5224 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.0983 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 115.5613 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 113.4691 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 111.2823 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 111.4441 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 111.6294 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.58 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 107.6222 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 108.0497 calculate D2E/DX2 analytically ! ! A25 A(1,16,17) 111.2823 calculate D2E/DX2 analytically ! ! A26 A(1,16,18) 111.6294 calculate D2E/DX2 analytically ! ! A27 A(1,16,19) 111.4441 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 107.6222 calculate D2E/DX2 analytically ! ! A29 A(17,16,19) 106.58 calculate D2E/DX2 analytically ! ! A30 A(18,16,19) 108.0497 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 159.2066 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,15) -10.9571 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -58.8409 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,15) 130.9954 calculate D2E/DX2 analytically ! ! D5 D(2,1,16,17) -152.779 calculate D2E/DX2 analytically ! ! D6 D(2,1,16,18) -32.5165 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,19) 88.4039 calculate D2E/DX2 analytically ! ! D8 D(20,1,16,17) 64.5316 calculate D2E/DX2 analytically ! ! D9 D(20,1,16,18) -175.2059 calculate D2E/DX2 analytically ! ! D10 D(20,1,16,19) -54.2855 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -30.8347 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 168.8294 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,4) 139.4581 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,14) -20.8779 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) -160.6407 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 160.6407 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 30.8347 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) -139.4581 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) -168.8294 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 20.8779 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -159.2066 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 58.8409 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 10.9571 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) -130.9954 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 152.779 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,9) -88.4039 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,10) 32.5165 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,8) -64.5316 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,9) 54.2855 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,10) 175.2059 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 6 0 -0.000000 0.000000 1.408734 3 6 0 1.129015 0.000000 2.221899 4 6 0 2.356700 -0.598829 1.869856 5 6 0 2.584861 -1.260820 0.667516 6 6 0 1.972870 -0.962308 -0.565728 7 6 0 1.930102 -2.002053 -1.662087 8 1 0 1.069141 -1.847849 -2.323512 9 1 0 2.826690 -1.953590 -2.297466 10 1 0 1.857556 -3.015934 -1.254322 11 1 0 2.127044 0.042993 -0.931636 12 1 0 3.174076 -2.180009 0.729889 13 1 0 3.032619 -0.812923 2.696908 14 1 0 0.982014 0.187302 3.284926 15 1 0 -0.955586 -0.165681 1.914084 16 6 0 -1.222597 -0.464259 -0.758039 17 1 0 -0.952607 -0.861699 -1.743769 18 1 0 -1.757314 -1.252706 -0.217746 19 1 0 -1.924536 0.363919 -0.935035 20 1 0 0.504524 0.834411 -0.466372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408734 0.000000 3 C 2.492290 1.391370 0.000000 4 C 3.067408 2.474927 1.410582 0.000000 5 C 2.952415 2.969946 2.474927 1.391370 0.000000 6 C 2.266782 2.952415 3.067408 2.492290 1.408734 7 C 3.239760 4.142880 4.442444 3.824349 2.530847 8 H 3.155363 4.299683 4.907025 4.560942 3.404153 9 H 4.133405 5.053969 5.208001 4.407135 3.054427 10 H 3.757618 4.431506 4.659479 3.981461 2.702381 11 H 2.322522 3.162830 3.307974 2.883233 2.113483 12 H 3.919175 3.909991 3.340780 2.113708 1.093606 13 H 4.138953 3.393672 2.123720 1.089365 2.125918 14 H 3.433682 2.125918 1.089365 2.123720 3.393672 15 H 2.145766 1.093606 2.113708 3.340780 3.909991 16 C 1.511589 2.530847 3.824349 4.442444 4.142880 17 H 2.165806 3.404153 4.560942 4.907025 4.299683 18 H 2.169064 2.702381 3.981461 4.659479 4.431506 19 H 2.170383 3.054427 4.407135 5.208001 5.053969 20 H 1.080874 2.113483 2.883233 3.307974 3.162830 6 7 8 9 10 6 C 0.000000 7 C 1.511589 0.000000 8 H 2.165806 1.096593 0.000000 9 H 2.170383 1.099965 1.760919 0.000000 10 H 2.169064 1.095212 1.768951 1.776497 0.000000 11 H 1.080874 2.180495 2.575221 2.518202 3.087683 12 H 2.145766 2.701978 3.723484 3.055621 2.523705 13 H 3.433682 4.650850 5.489165 5.127113 4.673997 14 H 4.138953 5.492275 5.966909 6.256944 5.624239 15 H 3.919175 4.948581 4.988630 5.936276 5.106516 16 C 3.239760 3.622378 3.101143 4.580902 4.030469 17 H 3.155363 3.101143 2.322942 3.972642 3.574535 18 H 3.757618 4.030469 3.574535 5.082279 4.153402 19 H 4.133405 4.580902 3.972642 5.459048 5.082279 20 H 2.322522 3.392275 3.310933 4.064272 4.156527 11 12 13 14 15 11 H 0.000000 12 H 2.966257 0.000000 13 H 3.836533 2.399604 0.000000 14 H 4.371649 4.115521 2.356098 0.000000 15 H 4.200509 4.744886 4.115521 2.399604 0.000000 16 C 3.392275 4.948581 5.492275 4.650850 2.701978 17 H 3.310933 4.988630 5.966909 5.489165 3.723484 18 H 4.156527 5.106516 5.624239 4.673997 2.523705 19 H 4.064272 5.936276 6.256944 5.127113 3.055621 20 H 1.864238 4.200509 4.371649 3.836533 2.966257 16 17 18 19 20 16 C 0.000000 17 H 1.096593 0.000000 18 H 1.095212 1.768951 0.000000 19 H 1.099965 1.760919 1.776497 0.000000 20 H 2.180495 2.575221 3.087683 2.518202 0.000000 Stoichiometry C8H12 Framework group CS[X(C8H12)] Deg. of freedom 27 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 -0.390720 -0.481852 1.133391 2 6 0 0.127416 0.780074 1.484973 3 6 0 0.064824 1.930765 0.705291 4 6 0 0.064824 1.930765 -0.705291 5 6 0 0.127416 0.780074 -1.484973 6 6 0 -0.390720 -0.481852 -1.133391 7 6 0 0.127416 -1.729661 -1.811189 8 1 0 0.025331 -2.607135 -1.161471 9 1 0 -0.435804 -1.951849 -2.729524 10 1 0 1.185734 -1.635021 -2.076701 11 1 0 -1.452302 -0.510528 -0.932119 12 1 0 0.764041 0.835566 -2.372443 13 1 0 0.339388 2.873013 -1.178049 14 1 0 0.339388 2.873013 1.178049 15 1 0 0.764041 0.835566 2.372443 16 6 0 0.127416 -1.729661 1.811189 17 1 0 0.025331 -2.607135 1.161471 18 1 0 1.185734 -1.635021 2.076701 19 1 0 -0.435804 -1.951849 2.729524 20 1 0 -1.452302 -0.510528 0.932119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1980207 2.1068547 1.1396841 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 72 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 72 symmetry adapted basis functions of A" symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 351.8764303515 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.39D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 Initial guess from the checkpoint file: "/scratch/webmo-13362/557169/Gau-7654.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=81780939. 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) = -311.982910315 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=81789180. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 1.04D-14 3.03D-09 XBig12= 1.61D+02 9.14D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.04D-14 3.03D-09 XBig12= 4.61D+01 1.23D+00. 33 vectors produced by pass 2 Test12= 1.04D-14 3.03D-09 XBig12= 1.36D+00 1.51D-01. 33 vectors produced by pass 3 Test12= 1.04D-14 3.03D-09 XBig12= 1.04D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.04D-14 3.03D-09 XBig12= 3.71D-05 7.32D-04. 30 vectors produced by pass 5 Test12= 1.04D-14 3.03D-09 XBig12= 4.23D-08 2.33D-05. 10 vectors produced by pass 6 Test12= 1.04D-14 3.03D-09 XBig12= 4.40D-11 9.03D-07. 3 vectors produced by pass 7 Test12= 1.04D-14 3.03D-09 XBig12= 5.40D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 208 with 33 vectors. Isotropic polarizability for W= 0.000000 89.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19396 -10.19395 -10.17947 -10.17899 -10.17835 Alpha occ. eigenvalues -- -10.17835 -10.17675 -10.17675 -0.81837 -0.77153 Alpha occ. eigenvalues -- -0.75086 -0.69612 -0.65082 -0.58609 -0.56889 Alpha occ. eigenvalues -- -0.48869 -0.47779 -0.45845 -0.42258 -0.41357 Alpha occ. eigenvalues -- -0.40860 -0.39056 -0.38694 -0.37317 -0.34726 Alpha occ. eigenvalues -- -0.34085 -0.33505 -0.31171 -0.21559 -0.20758 Alpha virt. eigenvalues -- -0.00973 -0.00049 0.09463 0.09605 0.10460 Alpha virt. eigenvalues -- 0.12833 0.14214 0.15026 0.15175 0.17966 Alpha virt. eigenvalues -- 0.18463 0.18787 0.20748 0.23386 0.24939 Alpha virt. eigenvalues -- 0.25613 0.29518 0.32264 0.32802 0.33238 Alpha virt. eigenvalues -- 0.43989 0.47440 0.48483 0.50039 0.52204 Alpha virt. eigenvalues -- 0.56509 0.58115 0.58158 0.59476 0.60272 Alpha virt. eigenvalues -- 0.60465 0.63834 0.64078 0.66106 0.68614 Alpha virt. eigenvalues -- 0.71696 0.72093 0.74536 0.75739 0.79264 Alpha virt. eigenvalues -- 0.79985 0.82622 0.84279 0.86693 0.87218 Alpha virt. eigenvalues -- 0.87961 0.88045 0.90300 0.91501 0.93084 Alpha virt. eigenvalues -- 0.93293 0.94679 0.95072 0.96594 0.97968 Alpha virt. eigenvalues -- 0.99285 1.02223 1.04176 1.08942 1.10484 Alpha virt. eigenvalues -- 1.17061 1.25420 1.26912 1.31016 1.38800 Alpha virt. eigenvalues -- 1.39821 1.47813 1.52281 1.55653 1.60046 Alpha virt. eigenvalues -- 1.67685 1.69617 1.77991 1.82783 1.85542 Alpha virt. eigenvalues -- 1.87440 1.89171 1.92845 1.93752 1.97970 Alpha virt. eigenvalues -- 1.99060 2.03398 2.06337 2.08966 2.15297 Alpha virt. eigenvalues -- 2.16080 2.19109 2.20155 2.24480 2.28321 Alpha virt. eigenvalues -- 2.30809 2.31605 2.33699 2.37030 2.41259 Alpha virt. eigenvalues -- 2.44478 2.49315 2.56425 2.59225 2.62642 Alpha virt. eigenvalues -- 2.70083 2.75046 2.78033 2.87547 2.95208 Alpha virt. eigenvalues -- 3.20048 4.08515 4.15231 4.20786 4.24728 Alpha virt. eigenvalues -- 4.25787 4.45992 4.49711 4.65482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979586 0.523887 -0.034321 -0.018895 -0.013804 0.124339 2 C 0.523887 4.879405 0.551775 -0.043955 -0.032257 -0.013804 3 C -0.034321 0.551775 4.890365 0.534351 -0.043955 -0.018895 4 C -0.018895 -0.043955 0.534351 4.890365 0.551775 -0.034321 5 C -0.013804 -0.032257 -0.043955 0.551775 4.879405 0.523887 6 C 0.124339 -0.013804 -0.018895 -0.034321 0.523887 4.979586 7 C -0.002102 0.000607 0.000337 0.004533 -0.029876 0.351757 8 H -0.003543 0.000145 -0.000007 -0.000085 0.002426 -0.030435 9 H 0.001095 -0.000018 -0.000017 -0.000162 -0.002768 -0.030977 10 H -0.000463 -0.000141 0.000045 0.000091 -0.005132 -0.033381 11 H -0.020776 -0.001962 0.003136 -0.010878 -0.039128 0.382118 12 H 0.001417 -0.000061 0.003551 -0.043210 0.361640 -0.060754 13 H 0.000221 0.005523 -0.046728 0.356774 -0.044620 0.005587 14 H 0.005587 -0.044620 0.356774 -0.046728 0.005523 0.000221 15 H -0.060754 0.361640 -0.043210 0.003551 -0.000061 0.001417 16 C 0.351757 -0.029876 0.004533 0.000337 0.000607 -0.002102 17 H -0.030435 0.002426 -0.000085 -0.000007 0.000145 -0.003543 18 H -0.033381 -0.005132 0.000091 0.000045 -0.000141 -0.000463 19 H -0.030977 -0.002768 -0.000162 -0.000017 -0.000018 0.001095 20 H 0.382118 -0.039128 -0.010878 0.003136 -0.001962 -0.020776 7 8 9 10 11 12 1 C -0.002102 -0.003543 0.001095 -0.000463 -0.020776 0.001417 2 C 0.000607 0.000145 -0.000018 -0.000141 -0.001962 -0.000061 3 C 0.000337 -0.000007 -0.000017 0.000045 0.003136 0.003551 4 C 0.004533 -0.000085 -0.000162 0.000091 -0.010878 -0.043210 5 C -0.029876 0.002426 -0.002768 -0.005132 -0.039128 0.361640 6 C 0.351757 -0.030435 -0.030977 -0.033381 0.382118 -0.060754 7 C 5.120190 0.370034 0.361243 0.374280 -0.058052 -0.007600 8 H 0.370034 0.565110 -0.033379 -0.030117 -0.001568 -0.000035 9 H 0.361243 -0.033379 0.580892 -0.028495 -0.001611 0.001296 10 H 0.374280 -0.030117 -0.028495 0.559963 0.004847 0.004439 11 H -0.058052 -0.001568 -0.001611 0.004847 0.595067 0.005275 12 H -0.007600 -0.000035 0.001296 0.004439 0.005275 0.613625 13 H -0.000207 0.000002 0.000008 -0.000012 -0.000144 -0.005465 14 H 0.000005 -0.000000 0.000000 -0.000000 -0.000042 -0.000212 15 H 0.000003 -0.000005 0.000001 -0.000004 -0.000100 0.000026 16 C -0.003640 0.000104 0.000050 0.000259 0.001674 0.000003 17 H 0.000104 0.006740 -0.000136 0.000036 0.000371 -0.000005 18 H 0.000259 0.000036 -0.000002 -0.000051 -0.000061 -0.000004 19 H 0.000050 -0.000136 0.000002 -0.000002 -0.000115 0.000001 20 H 0.001674 0.000371 -0.000115 -0.000061 -0.012339 -0.000100 13 14 15 16 17 18 1 C 0.000221 0.005587 -0.060754 0.351757 -0.030435 -0.033381 2 C 0.005523 -0.044620 0.361640 -0.029876 0.002426 -0.005132 3 C -0.046728 0.356774 -0.043210 0.004533 -0.000085 0.000091 4 C 0.356774 -0.046728 0.003551 0.000337 -0.000007 0.000045 5 C -0.044620 0.005523 -0.000061 0.000607 0.000145 -0.000141 6 C 0.005587 0.000221 0.001417 -0.002102 -0.003543 -0.000463 7 C -0.000207 0.000005 0.000003 -0.003640 0.000104 0.000259 8 H 0.000002 -0.000000 -0.000005 0.000104 0.006740 0.000036 9 H 0.000008 0.000000 0.000001 0.000050 -0.000136 -0.000002 10 H -0.000012 -0.000000 -0.000004 0.000259 0.000036 -0.000051 11 H -0.000144 -0.000042 -0.000100 0.001674 0.000371 -0.000061 12 H -0.005465 -0.000212 0.000026 0.000003 -0.000005 -0.000004 13 H 0.617197 -0.008629 -0.000212 0.000005 -0.000000 -0.000000 14 H -0.008629 0.617197 -0.005465 -0.000207 0.000002 -0.000012 15 H -0.000212 -0.005465 0.613625 -0.007600 -0.000035 0.004439 16 C 0.000005 -0.000207 -0.007600 5.120190 0.370034 0.374280 17 H -0.000000 0.000002 -0.000035 0.370034 0.565110 -0.030117 18 H -0.000000 -0.000012 0.004439 0.374280 -0.030117 0.559963 19 H 0.000000 0.000008 0.001296 0.361243 -0.033379 -0.028495 20 H -0.000042 -0.000144 0.005275 -0.058052 -0.001568 0.004847 19 20 1 C -0.030977 0.382118 2 C -0.002768 -0.039128 3 C -0.000162 -0.010878 4 C -0.000017 0.003136 5 C -0.000018 -0.001962 6 C 0.001095 -0.020776 7 C 0.000050 0.001674 8 H -0.000136 0.000371 9 H 0.000002 -0.000115 10 H -0.000002 -0.000061 11 H -0.000115 -0.012339 12 H 0.000001 -0.000100 13 H 0.000000 -0.000042 14 H 0.000008 -0.000144 15 H 0.001296 0.005275 16 C 0.361243 -0.058052 17 H -0.033379 -0.001568 18 H -0.028495 0.004847 19 H 0.580892 -0.001611 20 H -0.001611 0.595067 Mulliken charges: 1 1 C -0.120554 2 C -0.111687 3 C -0.146700 4 C -0.146700 5 C -0.111687 6 C -0.120554 7 C -0.483598 8 H 0.154342 9 H 0.153094 10 H 0.153899 11 H 0.154288 12 H 0.126173 13 H 0.120742 14 H 0.120742 15 H 0.126173 16 C -0.483598 17 H 0.154342 18 H 0.153899 19 H 0.153094 20 H 0.154288 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033734 2 C 0.014487 3 C -0.025958 4 C -0.025958 5 C 0.014487 6 C 0.033734 7 C -0.022263 16 C -0.022263 APT charges: 1 1 C 0.162600 2 C -0.103818 3 C 0.004540 4 C 0.004540 5 C -0.103818 6 C 0.162600 7 C 0.056977 8 H -0.011337 9 H -0.054984 10 H -0.017498 11 H -0.036469 12 H 0.000065 13 H -0.000076 14 H -0.000076 15 H 0.000065 16 C 0.056977 17 H -0.011337 18 H -0.017498 19 H -0.054984 20 H -0.036469 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.126131 2 C -0.103753 3 C 0.004464 4 C 0.004464 5 C -0.103753 6 C 0.126131 7 C -0.026843 16 C -0.026843 Electronic spatial extent (au): = 1094.6033 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0572 Y= -0.8345 Z= 0.0000 Tot= 0.8365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2403 YY= -47.9848 ZZ= -48.3886 XY= 1.8912 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3691 YY= 0.8864 ZZ= 0.4826 XY= 1.8912 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7375 YYY= 3.6125 ZZZ= -0.0000 XYY= 2.6397 XXY= -4.0123 XXZ= 0.0000 XZZ= 4.5787 YZZ= -1.3862 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.7414 YYYY= -695.0100 ZZZZ= -679.7305 XXXY= -11.3914 XXXZ= 0.0000 YYYX= 0.0041 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -143.0555 XXZZ= -129.8589 YYZZ= -230.7745 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.5753 N-N= 3.518764303515D+02 E-N=-1.424965285390D+03 KE= 3.088281628075D+02 Symmetry A' KE= 1.559926061909D+02 Symmetry A" KE= 1.528355566166D+02 Exact polarizability: 53.928 7.409 106.370 0.000 0.000 109.160 Approx polarizability: 80.958 15.060 168.261 0.000 0.000 184.850 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 --- -506.6451 -8.6795 -5.5755 -0.0006 -0.0003 -0.0003 Low frequencies --- 1.4576 41.0383 117.1620 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.3265650 2.7436203 4.3103570 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 -- -506.6451 40.9822 117.1620 Red. masses -- 3.5883 2.4226 1.0251 Frc consts -- 0.5427 0.0024 0.0083 IR Inten -- 3.0508 0.0001 0.1114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.31 -0.01 0.06 0.01 -0.00 -0.00 -0.02 2 6 0.04 -0.05 0.02 0.15 -0.01 -0.01 -0.00 0.00 -0.00 3 6 -0.04 0.02 -0.04 0.10 0.00 0.01 0.02 0.00 0.00 4 6 -0.04 0.02 0.04 -0.10 -0.00 0.01 0.02 0.00 -0.00 5 6 0.04 -0.05 -0.02 -0.15 0.01 -0.01 -0.00 0.00 0.00 6 6 -0.02 0.05 -0.31 0.01 -0.06 0.01 -0.00 -0.00 0.02 7 6 -0.01 -0.01 -0.09 0.17 0.02 -0.01 -0.01 -0.00 0.02 8 1 0.02 0.09 0.06 0.41 0.02 0.04 0.37 0.07 0.17 9 1 -0.02 -0.20 -0.04 0.10 -0.13 0.07 -0.27 -0.23 0.23 10 1 -0.02 -0.02 -0.11 0.12 0.21 -0.13 -0.11 0.15 -0.34 11 1 0.10 -0.01 0.21 0.02 -0.22 0.04 -0.01 0.00 0.00 12 1 0.43 -0.03 0.25 -0.25 0.07 -0.08 -0.02 -0.01 -0.01 13 1 -0.13 0.03 0.02 -0.20 0.01 -0.03 0.03 -0.00 -0.00 14 1 -0.13 0.03 -0.02 0.20 -0.01 -0.03 0.03 -0.00 0.00 15 1 0.43 -0.03 -0.25 0.25 -0.07 -0.08 -0.02 -0.01 0.01 16 6 -0.01 -0.01 0.09 -0.17 -0.02 -0.01 -0.01 -0.00 -0.02 17 1 0.02 0.09 -0.06 -0.41 -0.02 0.04 0.37 0.07 -0.17 18 1 -0.02 -0.02 0.11 -0.12 -0.21 -0.13 -0.11 0.15 0.34 19 1 -0.02 -0.20 0.04 -0.10 0.13 0.07 -0.27 -0.23 -0.23 20 1 0.10 -0.01 -0.21 -0.02 0.22 0.04 -0.01 0.00 -0.00 4 5 6 A" A' A" Frequencies -- 125.0779 191.3787 250.6837 Red. masses -- 1.1125 2.4419 3.4601 Frc consts -- 0.0103 0.0527 0.1281 IR Inten -- 0.6417 1.1095 1.6442 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.02 0.05 0.01 0.03 -0.16 -0.05 2 6 0.05 -0.01 -0.01 0.04 0.01 -0.01 0.02 -0.14 -0.12 3 6 0.03 -0.00 -0.01 -0.04 0.03 -0.00 0.01 -0.09 -0.06 4 6 -0.03 0.00 -0.01 -0.04 0.03 0.00 -0.01 0.09 -0.06 5 6 -0.05 0.01 -0.01 0.04 0.01 0.01 -0.02 0.14 -0.12 6 6 -0.01 -0.00 0.01 -0.02 0.05 -0.01 -0.03 0.16 -0.05 7 6 0.02 0.01 0.01 0.01 -0.06 0.23 0.01 0.07 0.18 8 1 -0.34 -0.06 -0.14 -0.08 0.05 0.37 0.05 0.20 0.36 9 1 0.29 0.22 -0.21 0.10 -0.22 0.22 0.05 -0.16 0.21 10 1 0.12 -0.12 0.37 0.04 -0.14 0.33 0.01 0.08 0.19 11 1 -0.01 -0.04 0.01 -0.02 0.09 -0.00 -0.03 0.22 -0.05 12 1 -0.08 0.02 -0.03 0.17 -0.02 0.10 -0.01 0.13 -0.11 13 1 -0.06 0.01 -0.01 -0.06 0.03 0.01 -0.01 0.14 0.04 14 1 0.06 -0.01 -0.01 -0.06 0.03 -0.01 0.01 -0.14 0.04 15 1 0.08 -0.02 -0.03 0.17 -0.02 -0.10 0.01 -0.13 -0.11 16 6 -0.02 -0.01 0.01 0.01 -0.06 -0.23 -0.01 -0.07 0.18 17 1 0.34 0.06 -0.14 -0.08 0.05 -0.37 -0.05 -0.20 0.36 18 1 -0.12 0.12 0.37 0.04 -0.14 -0.33 -0.01 -0.08 0.19 19 1 -0.29 -0.22 -0.21 0.10 -0.22 -0.22 -0.05 0.16 0.21 20 1 0.01 0.04 0.01 -0.02 0.09 0.00 0.03 -0.22 -0.05 7 8 9 A' A" A" Frequencies -- 279.3328 375.2970 411.3977 Red. masses -- 2.7908 2.9929 2.8504 Frc consts -- 0.1283 0.2484 0.2842 IR Inten -- 1.5334 0.3448 0.3909 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.01 -0.07 0.02 -0.03 0.18 0.22 0.02 -0.10 2 6 0.12 0.02 -0.03 -0.02 0.05 -0.02 0.04 0.06 0.04 3 6 -0.13 0.03 0.00 -0.06 -0.00 -0.14 -0.10 0.06 0.04 4 6 -0.13 0.03 -0.00 0.06 0.00 -0.14 0.10 -0.06 0.04 5 6 0.12 0.02 0.03 0.02 -0.05 -0.02 -0.04 -0.06 0.04 6 6 0.16 0.01 0.07 -0.02 0.03 0.18 -0.22 -0.02 -0.10 7 6 -0.10 -0.05 -0.03 0.02 0.17 -0.00 0.03 0.03 0.01 8 1 -0.18 -0.06 -0.05 0.15 0.02 -0.19 0.14 0.06 0.07 9 1 -0.29 0.10 0.05 0.01 0.32 -0.03 0.21 -0.16 -0.05 10 1 -0.13 -0.24 -0.19 -0.00 0.34 -0.04 0.04 0.25 0.16 11 1 0.16 0.10 0.04 -0.02 0.05 0.19 -0.24 -0.05 -0.15 12 1 0.11 0.08 0.02 0.00 -0.22 -0.03 0.10 -0.15 0.13 13 1 -0.33 0.08 -0.01 0.12 -0.02 -0.15 0.29 -0.11 0.03 14 1 -0.33 0.08 0.01 -0.12 0.02 -0.15 -0.29 0.11 0.03 15 1 0.11 0.08 -0.02 -0.00 0.22 -0.03 -0.10 0.15 0.13 16 6 -0.10 -0.05 0.03 -0.02 -0.17 -0.00 -0.03 -0.03 0.01 17 1 -0.18 -0.06 0.05 -0.15 -0.02 -0.19 -0.14 -0.06 0.07 18 1 -0.13 -0.24 0.19 0.00 -0.34 -0.04 -0.04 -0.25 0.16 19 1 -0.29 0.10 -0.05 -0.01 -0.32 -0.03 -0.21 0.16 -0.05 20 1 0.16 0.10 -0.04 0.02 -0.05 0.19 0.24 0.05 -0.15 10 11 12 A' A' A" Frequencies -- 419.1387 554.4488 582.8981 Red. masses -- 2.4840 4.2015 2.9735 Frc consts -- 0.2571 0.7610 0.5952 IR Inten -- 2.1348 2.6860 2.8686 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.07 0.01 -0.08 0.00 0.06 -0.02 -0.04 2 6 -0.10 0.10 0.16 -0.10 0.05 -0.20 -0.11 0.07 0.08 3 6 0.05 -0.00 0.01 0.05 0.24 -0.02 0.23 -0.01 -0.05 4 6 0.05 -0.00 -0.01 0.05 0.24 0.02 -0.23 0.01 -0.05 5 6 -0.10 0.10 -0.16 -0.10 0.05 0.20 0.11 -0.07 0.08 6 6 0.09 0.01 -0.07 0.01 -0.08 -0.00 -0.06 0.02 -0.04 7 6 -0.01 -0.09 0.00 0.02 -0.15 -0.04 -0.01 0.05 0.01 8 1 -0.12 0.00 0.11 -0.05 -0.11 0.00 0.05 0.04 0.01 9 1 -0.05 -0.13 0.04 -0.01 -0.15 -0.02 0.05 -0.00 -0.01 10 1 0.00 -0.26 -0.02 0.02 -0.25 -0.05 -0.01 0.15 0.06 11 1 0.12 -0.05 0.06 0.03 -0.25 0.06 -0.10 0.16 -0.19 12 1 -0.36 0.23 -0.34 0.00 0.01 0.27 0.32 -0.09 0.23 13 1 0.01 0.03 0.03 0.28 0.09 -0.14 -0.36 0.01 -0.13 14 1 0.01 0.03 -0.03 0.28 0.09 0.14 0.36 -0.01 -0.13 15 1 -0.36 0.23 0.34 0.00 0.01 -0.27 -0.32 0.09 0.23 16 6 -0.01 -0.09 -0.00 0.02 -0.15 0.04 0.01 -0.05 0.01 17 1 -0.12 0.00 -0.11 -0.05 -0.11 -0.00 -0.05 -0.04 0.01 18 1 0.00 -0.26 0.02 0.02 -0.25 0.05 0.01 -0.15 0.06 19 1 -0.05 -0.13 -0.04 -0.01 -0.15 0.02 -0.05 0.00 -0.01 20 1 0.12 -0.05 -0.06 0.03 -0.25 -0.06 0.10 -0.16 -0.19 13 14 15 A' A" A' Frequencies -- 747.4421 787.8942 815.8458 Red. masses -- 1.5128 2.0232 1.6482 Frc consts -- 0.4979 0.7400 0.6463 IR Inten -- 24.7255 3.8637 16.9177 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.03 -0.02 -0.01 -0.04 -0.05 0.01 -0.00 2 6 -0.10 -0.01 0.05 -0.08 0.06 -0.04 0.07 0.06 0.05 3 6 -0.03 -0.03 -0.02 -0.01 0.15 0.07 -0.08 0.01 0.04 4 6 -0.03 -0.03 0.02 0.01 -0.15 0.07 -0.08 0.01 -0.04 5 6 -0.10 -0.01 -0.05 0.08 -0.06 -0.04 0.07 0.06 -0.05 6 6 0.07 0.01 0.03 0.02 0.01 -0.04 -0.05 0.01 0.00 7 6 0.00 0.04 0.03 -0.02 0.07 0.02 0.01 -0.08 -0.04 8 1 -0.08 0.03 -0.00 -0.00 0.10 0.06 0.09 -0.11 -0.08 9 1 -0.11 0.16 0.07 0.04 -0.01 0.00 0.06 -0.08 -0.06 10 1 -0.01 -0.08 -0.07 -0.01 0.11 0.08 0.01 0.01 -0.03 11 1 0.10 -0.11 0.14 0.05 0.13 0.10 -0.14 0.16 -0.35 12 1 0.34 -0.07 0.27 -0.38 0.14 -0.35 0.12 0.10 -0.01 13 1 0.40 -0.11 0.11 -0.28 -0.14 -0.07 0.46 -0.06 0.12 14 1 0.40 -0.11 -0.11 0.28 0.14 -0.07 0.46 -0.06 -0.12 15 1 0.34 -0.07 -0.27 0.38 -0.14 -0.35 0.12 0.10 0.01 16 6 0.00 0.04 -0.03 0.02 -0.07 0.02 0.01 -0.08 0.04 17 1 -0.08 0.03 0.00 0.00 -0.10 0.06 0.09 -0.11 0.08 18 1 -0.01 -0.08 0.07 0.01 -0.11 0.08 0.01 0.01 0.03 19 1 -0.11 0.16 -0.07 -0.04 0.01 0.00 0.06 -0.08 0.06 20 1 0.10 -0.11 -0.14 -0.05 -0.13 0.10 -0.14 0.16 0.35 16 17 18 A" A' A" Frequencies -- 857.7421 879.0437 923.3674 Red. masses -- 1.9733 1.6643 1.6728 Frc consts -- 0.8554 0.7577 0.8403 IR Inten -- 4.5072 1.1154 5.8531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 -0.02 -0.03 -0.00 -0.05 -0.03 0.01 -0.06 2 6 0.08 0.02 -0.09 -0.04 0.01 0.12 0.01 0.03 0.11 3 6 0.04 0.12 0.05 0.06 0.05 0.02 -0.01 -0.03 -0.06 4 6 -0.04 -0.12 0.05 0.06 0.05 -0.02 0.01 0.03 -0.06 5 6 -0.08 -0.02 -0.09 -0.04 0.01 -0.12 -0.01 -0.03 0.11 6 6 0.06 0.00 -0.02 -0.03 -0.00 0.05 0.03 -0.01 -0.06 7 6 0.01 0.08 0.04 0.01 -0.07 -0.00 0.01 0.09 -0.02 8 1 -0.13 0.09 0.04 0.12 -0.19 -0.16 -0.24 0.32 0.25 9 1 -0.17 0.20 0.12 0.02 0.07 -0.04 -0.10 -0.08 0.09 10 1 -0.01 -0.11 -0.09 -0.01 0.08 -0.04 0.04 -0.26 -0.02 11 1 0.05 -0.10 -0.10 -0.06 0.05 -0.05 0.07 -0.27 0.08 12 1 0.40 -0.02 0.26 0.37 -0.17 0.16 -0.19 -0.07 -0.02 13 1 0.19 -0.20 0.00 -0.38 0.17 -0.05 0.10 -0.03 -0.12 14 1 -0.19 0.20 0.00 -0.38 0.17 0.05 -0.10 0.03 -0.12 15 1 -0.40 0.02 0.26 0.37 -0.17 -0.16 0.19 0.07 -0.02 16 6 -0.01 -0.08 0.04 0.01 -0.07 0.00 -0.01 -0.09 -0.02 17 1 0.13 -0.09 0.04 0.12 -0.19 0.16 0.24 -0.32 0.25 18 1 0.01 0.11 -0.09 -0.01 0.08 0.04 -0.04 0.26 -0.02 19 1 0.17 -0.20 0.12 0.02 0.07 0.04 0.10 0.08 0.09 20 1 -0.05 0.10 -0.10 -0.06 0.05 0.05 -0.07 0.27 0.08 19 20 21 A" A" A' Frequencies -- 963.5958 994.7012 1010.7405 Red. masses -- 1.1731 1.1683 1.2192 Frc consts -- 0.6418 0.6811 0.7338 IR Inten -- 10.1975 5.8327 5.2439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.03 -0.01 -0.00 2 6 -0.01 0.00 -0.01 -0.03 -0.01 0.02 0.01 -0.02 0.02 3 6 0.07 0.01 0.00 0.07 -0.00 -0.01 -0.02 0.04 0.02 4 6 -0.07 -0.01 0.00 -0.07 0.00 -0.01 -0.02 0.04 -0.02 5 6 0.01 -0.00 -0.01 0.03 0.01 0.02 0.01 -0.02 -0.02 6 6 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.03 -0.01 0.00 7 6 -0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.06 -0.03 0.02 8 1 0.05 0.04 0.05 0.01 -0.08 -0.08 0.19 -0.14 -0.10 9 1 0.14 -0.17 -0.09 -0.07 0.12 0.04 0.16 -0.02 -0.11 10 1 0.01 0.07 0.10 -0.01 0.00 -0.05 -0.06 0.35 0.15 11 1 0.13 0.03 0.51 -0.08 0.05 -0.31 0.13 0.10 0.41 12 1 0.05 0.01 0.01 -0.26 0.11 -0.18 -0.08 -0.01 -0.08 13 1 0.35 -0.09 0.07 0.47 -0.11 0.07 0.16 -0.01 -0.02 14 1 -0.35 0.09 0.07 -0.47 0.11 0.07 0.16 -0.01 0.02 15 1 -0.05 -0.01 0.01 0.26 -0.11 -0.18 -0.08 -0.01 0.08 16 6 0.02 0.02 -0.03 -0.01 0.01 0.03 -0.06 -0.03 -0.02 17 1 -0.05 -0.04 0.05 -0.01 0.08 -0.08 0.19 -0.14 0.10 18 1 -0.01 -0.07 0.10 0.01 -0.00 -0.05 -0.06 0.35 -0.15 19 1 -0.14 0.17 -0.09 0.07 -0.12 0.04 0.16 -0.02 0.11 20 1 -0.13 -0.03 0.51 0.08 -0.05 -0.31 0.13 0.10 -0.41 22 23 24 A' A' A" Frequencies -- 1035.0766 1054.5279 1063.2702 Red. masses -- 1.7089 1.8560 1.4987 Frc consts -- 1.0787 1.2160 0.9983 IR Inten -- 16.9647 1.0831 10.1774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.07 0.01 -0.03 -0.04 0.05 0.01 -0.09 2 6 0.04 -0.04 0.03 0.02 -0.06 0.08 -0.04 0.01 -0.00 3 6 -0.02 0.07 0.07 -0.03 0.08 0.11 0.00 -0.03 0.01 4 6 -0.02 0.07 -0.07 -0.03 0.08 -0.11 -0.00 0.03 0.01 5 6 0.04 -0.04 -0.03 0.02 -0.06 -0.08 0.04 -0.01 -0.00 6 6 -0.03 -0.04 -0.07 0.01 -0.03 0.04 -0.05 -0.01 -0.09 7 6 0.04 0.02 0.09 -0.01 0.06 -0.06 0.03 -0.01 0.08 8 1 -0.05 -0.17 -0.19 -0.11 0.29 0.24 -0.01 -0.20 -0.20 9 1 -0.22 0.42 0.14 0.06 -0.28 -0.02 -0.15 0.37 0.10 10 1 -0.03 -0.04 -0.20 0.05 -0.12 0.12 -0.04 0.03 -0.17 11 1 -0.02 -0.17 -0.03 0.00 -0.13 -0.00 0.06 -0.24 0.35 12 1 -0.13 -0.12 -0.16 0.03 -0.36 -0.09 -0.01 -0.03 -0.04 13 1 0.09 0.01 -0.13 0.08 0.03 -0.16 -0.04 0.08 0.08 14 1 0.09 0.01 0.13 0.08 0.03 0.16 0.04 -0.08 0.08 15 1 -0.13 -0.12 0.16 0.03 -0.36 0.09 0.01 0.03 -0.04 16 6 0.04 0.02 -0.09 -0.01 0.06 0.06 -0.03 0.01 0.08 17 1 -0.05 -0.17 0.19 -0.11 0.29 -0.24 0.01 0.20 -0.20 18 1 -0.03 -0.04 0.20 0.05 -0.12 -0.12 0.04 -0.03 -0.17 19 1 -0.22 0.42 -0.14 0.06 -0.28 0.02 0.15 -0.37 0.10 20 1 -0.02 -0.17 0.03 0.00 -0.13 0.00 -0.06 0.24 0.35 25 26 27 A" A" A' Frequencies -- 1132.2725 1148.0433 1159.8107 Red. masses -- 2.1664 1.7994 1.8059 Frc consts -- 1.6364 1.3973 1.4312 IR Inten -- 4.2354 11.0638 0.7631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.09 -0.03 0.11 0.02 -0.08 0.13 -0.05 2 6 0.06 -0.01 0.08 -0.05 0.03 -0.08 0.03 -0.01 -0.00 3 6 -0.04 -0.02 -0.04 0.02 -0.06 0.03 -0.02 -0.01 -0.02 4 6 0.04 0.02 -0.04 -0.02 0.06 0.03 -0.02 -0.01 0.02 5 6 -0.06 0.01 0.08 0.05 -0.03 -0.08 0.03 -0.01 0.00 6 6 0.11 -0.07 -0.09 0.03 -0.11 0.02 -0.08 0.13 0.05 7 6 -0.10 0.02 0.06 -0.07 0.06 0.00 0.07 -0.06 -0.03 8 1 0.16 -0.08 -0.05 0.02 0.11 0.09 -0.04 -0.05 -0.05 9 1 0.11 0.08 -0.08 0.05 -0.09 -0.04 -0.04 -0.01 0.02 10 1 -0.11 0.43 0.17 -0.04 0.17 0.17 0.06 -0.26 -0.15 11 1 0.12 0.10 -0.04 -0.00 -0.35 -0.14 0.03 -0.03 0.44 12 1 0.01 0.26 0.14 0.03 -0.16 -0.11 -0.13 -0.30 -0.11 13 1 0.04 -0.07 -0.21 0.02 0.22 0.38 0.05 0.06 0.20 14 1 -0.04 0.07 -0.21 -0.02 -0.22 0.38 0.05 0.06 -0.20 15 1 -0.01 -0.26 0.14 -0.03 0.16 -0.11 -0.13 -0.30 0.11 16 6 0.10 -0.02 0.06 0.07 -0.06 0.00 0.07 -0.06 0.03 17 1 -0.16 0.08 -0.05 -0.02 -0.11 0.09 -0.04 -0.05 0.05 18 1 0.11 -0.43 0.17 0.04 -0.17 0.17 0.06 -0.26 0.15 19 1 -0.11 -0.08 -0.08 -0.05 0.09 -0.04 -0.04 -0.01 -0.02 20 1 -0.12 -0.10 -0.04 0.00 0.35 -0.14 0.03 -0.03 -0.44 28 29 30 A' A" A' Frequencies -- 1213.5607 1275.4616 1297.2037 Red. masses -- 1.3009 1.2587 1.1990 Frc consts -- 1.1288 1.2065 1.1888 IR Inten -- 1.6003 4.6229 2.9834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.01 0.05 0.01 0.05 -0.06 0.01 -0.03 2 6 0.05 0.04 0.02 -0.05 -0.05 -0.01 0.04 0.03 0.02 3 6 0.00 0.01 -0.05 -0.00 0.02 -0.02 -0.00 -0.02 0.02 4 6 0.00 0.01 0.05 0.00 -0.02 -0.02 -0.00 -0.02 -0.02 5 6 0.05 0.04 -0.02 0.05 0.05 -0.01 0.04 0.03 -0.02 6 6 -0.02 -0.07 0.01 -0.05 -0.01 0.05 -0.06 0.01 0.03 7 6 -0.03 0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.00 0.03 0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.01 9 1 0.00 -0.02 -0.00 0.02 -0.07 -0.01 0.01 -0.04 -0.00 10 1 -0.02 0.06 0.06 -0.00 -0.01 0.02 0.00 -0.05 -0.01 11 1 -0.01 -0.42 0.04 -0.05 -0.41 0.01 -0.00 -0.34 0.23 12 1 0.03 0.04 -0.04 0.11 0.51 0.06 0.13 0.40 0.06 13 1 -0.01 0.24 0.49 -0.02 -0.09 -0.17 -0.02 -0.17 -0.34 14 1 -0.01 0.24 -0.49 0.02 0.09 -0.17 -0.02 -0.17 0.34 15 1 0.03 0.04 0.04 -0.11 -0.51 0.06 0.13 0.40 -0.06 16 6 -0.03 0.02 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.01 17 1 -0.00 0.03 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 18 1 -0.02 0.06 -0.06 0.00 0.01 0.02 0.00 -0.05 0.01 19 1 0.00 -0.02 0.00 -0.02 0.07 -0.01 0.01 -0.04 0.00 20 1 -0.01 -0.42 -0.04 0.05 0.41 0.01 -0.00 -0.34 -0.23 31 32 33 A" A' A" Frequencies -- 1336.3057 1368.2352 1428.3079 Red. masses -- 1.3945 1.4434 1.2483 Frc consts -- 1.4671 1.5921 1.5004 IR Inten -- 4.2419 4.3346 0.4249 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 0.01 -0.04 -0.08 -0.02 0.01 -0.01 0.01 2 6 0.01 0.05 -0.01 0.00 -0.06 0.03 -0.01 -0.01 -0.00 3 6 -0.01 -0.02 -0.02 0.01 0.04 -0.01 0.00 0.00 0.00 4 6 0.01 0.02 -0.02 0.01 0.04 0.01 -0.00 -0.00 0.00 5 6 -0.01 -0.05 -0.01 0.00 -0.06 -0.03 0.01 0.01 -0.00 6 6 -0.03 -0.10 0.01 -0.04 -0.08 0.02 -0.01 0.01 0.01 7 6 0.04 0.03 -0.01 0.05 0.03 -0.02 0.03 -0.09 -0.05 8 1 -0.13 0.10 0.05 -0.14 0.08 0.03 -0.09 0.23 0.34 9 1 -0.12 0.02 0.09 -0.13 -0.00 0.10 -0.20 0.37 0.00 10 1 0.04 -0.07 -0.02 0.05 -0.09 -0.01 0.03 0.33 0.15 11 1 -0.02 0.41 0.13 -0.01 0.44 0.22 -0.01 -0.04 -0.00 12 1 0.06 0.41 0.06 0.04 0.37 0.02 0.00 -0.02 -0.01 13 1 0.01 0.14 0.21 0.02 0.12 0.15 -0.00 -0.02 -0.03 14 1 -0.01 -0.14 0.21 0.02 0.12 -0.15 0.00 0.02 -0.03 15 1 -0.06 -0.41 0.06 0.04 0.37 -0.02 -0.00 0.02 -0.01 16 6 -0.04 -0.03 -0.01 0.05 0.03 0.02 -0.03 0.09 -0.05 17 1 0.13 -0.10 0.05 -0.14 0.08 -0.03 0.09 -0.23 0.34 18 1 -0.04 0.07 -0.02 0.05 -0.09 0.01 -0.03 -0.33 0.15 19 1 0.12 -0.02 0.09 -0.13 -0.00 -0.10 0.20 -0.37 0.00 20 1 0.02 -0.41 0.13 -0.01 0.44 -0.22 0.01 0.04 -0.00 34 35 36 A' A" A' Frequencies -- 1440.2244 1476.0875 1514.4366 Red. masses -- 1.2362 1.5969 1.1198 Frc consts -- 1.5108 2.0500 1.5132 IR Inten -- 2.3273 2.4647 20.3470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.02 -0.09 -0.00 -0.00 -0.02 0.01 2 6 0.00 0.00 -0.00 0.03 0.06 0.04 0.01 0.05 0.00 3 6 -0.00 -0.00 0.00 -0.01 0.07 -0.08 -0.01 -0.01 -0.03 4 6 -0.00 -0.00 -0.00 0.01 -0.07 -0.08 -0.01 -0.01 0.03 5 6 0.00 0.00 0.00 -0.03 -0.06 0.04 0.01 0.05 -0.00 6 6 -0.00 0.01 0.00 0.02 0.09 -0.00 -0.00 -0.02 -0.01 7 6 0.03 -0.08 -0.05 -0.02 -0.03 0.01 0.02 0.02 -0.03 8 1 -0.10 0.22 0.32 0.12 0.03 0.10 -0.04 -0.15 -0.25 9 1 -0.23 0.34 0.03 0.19 0.13 -0.16 -0.35 -0.21 0.26 10 1 0.04 0.34 0.18 -0.05 -0.04 -0.14 0.11 0.06 0.37 11 1 -0.00 -0.05 0.01 0.02 -0.14 -0.06 0.01 0.02 0.03 12 1 0.00 -0.01 -0.01 -0.03 0.18 0.07 0.00 -0.14 -0.02 13 1 0.00 -0.01 -0.02 -0.04 0.22 0.48 0.00 -0.07 -0.08 14 1 0.00 -0.01 0.02 0.04 -0.22 0.48 0.00 -0.07 0.08 15 1 0.00 -0.01 0.01 0.03 -0.18 0.07 0.00 -0.14 0.02 16 6 0.03 -0.08 0.05 0.02 0.03 0.01 0.02 0.02 0.03 17 1 -0.10 0.22 -0.32 -0.12 -0.03 0.10 -0.04 -0.15 0.25 18 1 0.04 0.34 -0.18 0.05 0.04 -0.14 0.11 0.06 -0.37 19 1 -0.23 0.34 -0.03 -0.19 -0.13 -0.16 -0.35 -0.21 -0.26 20 1 -0.00 -0.05 -0.01 -0.02 0.14 -0.06 0.01 0.02 -0.03 37 38 39 A" A' A" Frequencies -- 1514.4822 1520.3769 1521.7421 Red. masses -- 1.0770 1.2253 1.1114 Frc consts -- 1.4554 1.6687 1.5163 IR Inten -- 3.5729 3.0563 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.01 0.00 0.03 -0.01 0.02 0.03 0.00 2 6 0.01 0.00 0.01 -0.00 -0.06 0.02 -0.01 0.00 -0.02 3 6 -0.00 0.02 -0.02 -0.00 0.03 -0.04 0.00 -0.03 0.03 4 6 0.00 -0.02 -0.02 -0.00 0.03 0.04 -0.00 0.03 0.03 5 6 -0.01 -0.00 0.01 -0.00 -0.06 -0.02 0.01 -0.00 -0.02 6 6 0.00 0.02 -0.01 0.00 0.03 0.01 -0.02 -0.03 0.00 7 6 -0.01 0.01 -0.03 -0.03 0.01 -0.02 -0.03 0.01 0.00 8 1 0.29 -0.10 -0.12 0.47 -0.00 0.05 0.39 0.11 0.20 9 1 -0.31 0.01 0.17 -0.09 0.20 -0.01 0.15 0.30 -0.17 10 1 0.13 -0.16 0.46 0.08 -0.33 0.29 0.00 -0.35 -0.04 11 1 0.01 -0.04 0.01 -0.02 -0.05 -0.08 -0.02 0.07 0.02 12 1 -0.01 0.02 0.02 -0.03 0.11 -0.03 0.01 0.00 -0.02 13 1 -0.01 0.04 0.10 0.02 0.00 -0.00 0.01 -0.05 -0.14 14 1 0.01 -0.04 0.10 0.02 0.00 0.00 -0.01 0.05 -0.14 15 1 0.01 -0.02 0.02 -0.03 0.11 0.03 -0.01 -0.00 -0.02 16 6 0.01 -0.01 -0.03 -0.03 0.01 0.02 0.03 -0.01 0.00 17 1 -0.29 0.10 -0.12 0.47 -0.00 -0.05 -0.39 -0.11 0.20 18 1 -0.13 0.16 0.46 0.08 -0.33 -0.29 -0.00 0.35 -0.04 19 1 0.31 -0.01 0.17 -0.09 0.20 0.01 -0.15 -0.30 -0.17 20 1 -0.01 0.04 0.01 -0.02 -0.05 0.08 0.02 -0.07 0.02 40 41 42 A' A' A" Frequencies -- 1542.9695 1560.6540 1640.9599 Red. masses -- 2.8907 2.1300 4.9115 Frc consts -- 4.0548 3.0567 7.7922 IR Inten -- 7.9921 8.2584 5.5779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.04 0.04 0.12 -0.00 -0.03 -0.17 0.01 2 6 -0.01 0.13 -0.08 -0.04 -0.12 -0.03 0.04 0.30 -0.07 3 6 0.02 -0.09 0.22 0.02 -0.00 0.14 -0.02 -0.19 0.12 4 6 0.02 -0.09 -0.22 0.02 -0.00 -0.14 0.02 0.19 0.12 5 6 -0.01 0.13 0.08 -0.04 -0.12 0.03 -0.04 -0.30 -0.07 6 6 -0.02 -0.06 -0.04 0.04 0.12 0.00 0.03 0.17 0.01 7 6 -0.02 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.01 8 1 0.31 0.04 0.08 -0.12 -0.13 -0.17 -0.02 -0.06 -0.06 9 1 -0.05 0.19 -0.02 -0.11 -0.20 0.10 -0.03 -0.06 0.03 10 1 0.05 -0.25 0.14 0.01 0.17 0.12 0.01 0.07 0.05 11 1 0.05 0.15 0.26 0.01 -0.20 -0.15 0.02 -0.18 -0.12 12 1 0.08 -0.07 0.13 -0.03 0.33 0.07 -0.01 0.38 -0.02 13 1 -0.09 0.14 0.19 -0.03 0.21 0.24 0.08 -0.03 -0.32 14 1 -0.09 0.14 -0.19 -0.03 0.21 -0.24 -0.08 0.03 -0.32 15 1 0.08 -0.07 -0.13 -0.03 0.33 -0.07 0.01 -0.38 -0.02 16 6 -0.02 0.01 0.01 0.01 -0.01 0.01 -0.00 0.02 -0.01 17 1 0.31 0.04 -0.08 -0.12 -0.13 0.17 0.02 0.06 -0.06 18 1 0.05 -0.25 -0.14 0.01 0.17 -0.12 -0.01 -0.07 0.05 19 1 -0.05 0.19 0.02 -0.11 -0.20 -0.10 0.03 0.06 0.03 20 1 0.05 0.15 -0.26 0.01 -0.20 0.15 -0.02 0.18 -0.12 43 44 45 A" A' A' Frequencies -- 3024.6354 3025.3687 3083.1804 Red. masses -- 1.0445 1.0440 1.0914 Frc consts -- 5.6301 5.6302 6.1126 IR Inten -- 43.8524 42.2903 22.9834 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 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 0.03 -0.03 0.05 8 1 0.02 0.21 -0.17 0.02 0.21 -0.17 0.06 0.45 -0.33 9 1 0.31 0.11 0.50 0.31 0.11 0.49 -0.18 -0.08 -0.29 10 1 -0.26 -0.03 0.06 -0.26 -0.03 0.06 -0.23 -0.03 0.07 11 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 12 1 0.01 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 -0.02 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.01 -0.00 -0.01 0.01 0.00 0.02 0.02 0.00 0.02 16 6 0.01 0.02 -0.03 -0.01 -0.02 0.03 0.03 -0.03 -0.05 17 1 -0.02 -0.21 -0.17 0.02 0.21 0.17 0.06 0.45 0.33 18 1 0.26 0.03 0.06 -0.26 -0.03 -0.06 -0.23 -0.03 -0.07 19 1 -0.31 -0.11 0.50 0.31 0.11 -0.49 -0.18 -0.08 0.29 20 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 46 47 48 A" A" A' Frequencies -- 3084.5813 3104.9458 3106.3000 Red. masses -- 1.0913 1.0855 1.0859 Frc consts -- 6.1179 6.1659 6.1735 IR Inten -- 15.5684 33.3449 3.8940 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 -0.03 -0.00 -0.05 0.03 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 5 6 -0.00 0.00 0.00 0.03 0.00 -0.05 0.03 0.00 -0.05 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.03 -0.03 0.05 -0.01 -0.00 0.00 -0.01 -0.01 0.00 8 1 0.06 0.44 -0.33 0.00 0.04 -0.03 0.00 0.06 -0.05 9 1 -0.18 -0.07 -0.29 0.01 0.01 0.02 0.01 0.00 0.02 10 1 -0.24 -0.03 0.07 0.08 0.01 -0.02 0.07 0.01 -0.02 11 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 12 1 0.00 0.00 -0.00 -0.40 -0.04 0.56 -0.40 -0.04 0.56 13 1 0.00 0.00 -0.00 0.03 0.12 -0.06 0.03 0.09 -0.05 14 1 -0.00 -0.00 -0.00 -0.03 -0.12 -0.06 0.03 0.09 0.05 15 1 -0.00 -0.00 -0.00 0.40 0.04 0.56 -0.40 -0.04 -0.56 16 6 -0.03 0.03 0.05 0.01 0.00 0.00 -0.01 -0.01 -0.00 17 1 -0.06 -0.44 -0.33 -0.00 -0.04 -0.03 0.00 0.06 0.05 18 1 0.24 0.03 0.07 -0.08 -0.01 -0.02 0.07 0.01 0.02 19 1 0.18 0.07 -0.29 -0.01 -0.01 0.02 0.01 0.00 -0.02 20 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 49 50 51 A" A' A" Frequencies -- 3117.6794 3118.7454 3149.7797 Red. masses -- 1.1010 1.1008 1.0866 Frc consts -- 6.3052 6.3083 6.3513 IR Inten -- 7.9292 38.9958 20.1530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.01 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.05 0.02 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.02 5 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.01 6 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.05 -0.03 0.02 -0.05 -0.03 0.02 -0.00 -0.00 0.00 8 1 0.02 0.26 -0.20 0.02 0.26 -0.20 0.00 0.00 -0.00 9 1 0.05 0.01 0.10 0.05 0.01 0.10 0.00 -0.00 0.00 10 1 0.58 0.05 -0.14 0.58 0.06 -0.14 0.01 0.00 -0.00 11 1 -0.07 -0.00 0.02 -0.05 -0.00 0.01 0.02 0.00 -0.00 12 1 0.06 0.01 -0.08 0.06 0.01 -0.08 0.08 0.01 -0.11 13 1 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.17 0.60 -0.30 14 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.17 -0.60 -0.30 15 1 -0.06 -0.01 -0.08 0.06 0.01 0.08 -0.08 -0.01 -0.11 16 6 0.05 0.03 0.02 -0.05 -0.03 -0.02 0.00 0.00 0.00 17 1 -0.02 -0.26 -0.20 0.02 0.26 0.20 -0.00 -0.00 -0.00 18 1 -0.58 -0.05 -0.14 0.58 0.06 0.14 -0.01 -0.00 -0.00 19 1 -0.05 -0.01 0.10 0.05 0.01 -0.10 -0.00 0.00 0.00 20 1 0.07 0.00 0.02 -0.05 -0.00 -0.01 -0.02 -0.00 -0.00 52 53 54 A' A" A' Frequencies -- 3169.4376 3198.3111 3248.8632 Red. masses -- 1.0924 1.0902 1.0850 Frc consts -- 6.4654 6.5706 6.7473 IR Inten -- 46.7101 0.2724 18.5776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.06 0.00 0.01 -0.06 -0.00 -0.01 2 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.01 -0.05 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.01 -0.05 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.06 -0.00 0.01 -0.06 -0.00 0.01 7 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 0.01 -0.01 9 1 -0.00 -0.00 -0.00 0.01 0.00 0.02 0.01 0.00 0.01 10 1 0.01 0.00 -0.00 0.05 0.00 -0.01 0.04 0.00 -0.01 11 1 0.01 0.00 -0.00 0.68 0.02 -0.16 0.68 0.02 -0.17 12 1 0.06 0.00 -0.09 0.01 0.00 -0.01 0.01 0.00 -0.01 13 1 0.18 0.60 -0.30 -0.01 -0.02 0.01 -0.00 -0.01 0.00 14 1 0.18 0.60 0.30 0.01 0.02 0.01 -0.00 -0.01 -0.00 15 1 0.06 0.00 0.09 -0.01 -0.00 -0.01 0.01 0.00 0.01 16 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 0.01 0.01 18 1 0.01 0.00 0.00 -0.05 -0.00 -0.01 0.04 0.00 0.01 19 1 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.01 0.00 -0.01 20 1 0.01 0.00 0.00 -0.68 -0.02 -0.16 0.68 0.02 0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 108.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 821.075610 856.604514 1583.545069 X 0.033203 0.000000 0.999449 Y 0.999449 0.000000 -0.033203 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10549 0.10111 0.05470 Rotational constants (GHZ): 2.19802 2.10685 1.13968 1 imaginary frequencies ignored. Zero-point vibrational energy 460586.2 (Joules/Mol) 110.08276 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.96 168.57 179.96 275.35 360.68 (Kelvin) 401.90 539.97 591.91 603.05 797.73 838.66 1075.40 1133.60 1173.82 1234.10 1264.75 1328.52 1386.40 1431.15 1454.23 1489.24 1517.23 1529.81 1629.09 1651.78 1668.71 1746.04 1835.10 1866.39 1922.65 1968.59 2055.02 2072.16 2123.76 2178.94 2179.00 2187.48 2189.45 2219.99 2245.43 2360.98 4351.78 4352.83 4436.01 4438.02 4467.32 4469.27 4485.65 4487.18 4531.83 4560.11 4601.66 4674.39 Zero-point correction= 0.175428 (Hartree/Particle) Thermal correction to Energy= 0.184087 Thermal correction to Enthalpy= 0.185031 Thermal correction to Gibbs Free Energy= 0.141681 Sum of electronic and zero-point Energies= -311.807482 Sum of electronic and thermal Energies= -311.798824 Sum of electronic and thermal Enthalpies= -311.797879 Sum of electronic and thermal Free Energies= -311.841230 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.516 31.669 91.238 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.950 Rotational 0.889 2.981 28.501 Vibrational 113.739 25.707 22.787 Vibration 1 0.594 1.981 5.211 Vibration 2 0.608 1.935 3.147 Vibration 3 0.610 1.928 3.020 Vibration 4 0.634 1.852 2.214 Vibration 5 0.663 1.762 1.726 Vibration 6 0.680 1.712 1.538 Vibration 7 0.746 1.523 1.058 Vibration 8 0.775 1.445 0.922 Vibration 9 0.782 1.429 0.895 Vibration 10 0.910 1.130 0.535 Vibration 11 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.678387D-65 -65.168522 -150.056068 Total V=0 0.333198D+16 15.522702 35.742342 Vib (Bot) 0.406518D-78 -78.390920 -180.501765 Vib (Bot) 1 0.504822D+01 0.703138 1.619036 Vib (Bot) 2 0.174536D+01 0.241885 0.556962 Vib (Bot) 3 0.163188D+01 0.212688 0.489733 Vib (Bot) 4 0.104525D+01 0.019222 0.044260 Vib (Bot) 5 0.778304D+00 -0.108851 -0.250638 Vib (Bot) 6 0.688530D+00 -0.162077 -0.373196 Vib (Bot) 7 0.483344D+00 -0.315744 -0.727027 Vib (Bot) 8 0.429601D+00 -0.366935 -0.844899 Vib (Bot) 9 0.419204D+00 -0.377575 -0.869398 Vib (Bot) 10 0.281832D+00 -0.550010 -1.266445 Vib (Bot) 11 0.260662D+00 -0.583922 -1.344531 Vib (V=0) 0.199666D+03 2.300304 5.296645 Vib (V=0) 1 0.557292D+01 0.746083 1.717920 Vib (V=0) 2 0.231557D+01 0.364657 0.839655 Vib (V=0) 3 0.220676D+01 0.343755 0.791526 Vib (V=0) 4 0.165869D+01 0.219765 0.506027 Vib (V=0) 5 0.142507D+01 0.153837 0.354222 Vib (V=0) 6 0.135093D+01 0.130631 0.300790 Vib (V=0) 7 0.119543D+01 0.077524 0.178505 Vib (V=0) 8 0.115921D+01 0.064162 0.147738 Vib (V=0) 9 0.115248D+01 0.061634 0.141917 Vib (V=0) 10 0.107396D+01 0.030988 0.071352 Vib (V=0) 11 0.106387D+01 0.026887 0.061909 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441729D+08 7.645156 17.603621 Rotational 0.377783D+06 5.577243 12.842076 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001354 -0.000004569 -0.000007072 2 6 0.000009929 0.000008517 0.000005318 3 6 -0.000010405 -0.000003489 -0.000001365 4 6 0.000002187 -0.000009631 -0.000004976 5 6 0.000003491 0.000011658 0.000007164 6 6 -0.000005751 -0.000002424 -0.000005811 7 6 0.000001565 -0.000000397 -0.000000842 8 1 -0.000000245 -0.000001441 0.000000441 9 1 -0.000000647 -0.000000975 -0.000000189 10 1 0.000000137 -0.000000299 0.000000386 11 1 0.000003914 -0.000003839 -0.000000010 12 1 0.000002863 0.000001961 0.000001323 13 1 0.000000685 0.000001389 0.000000163 14 1 0.000000745 0.000001360 0.000000146 15 1 0.000000550 0.000003089 0.000001987 16 6 -0.000001466 0.000001081 0.000000027 17 1 -0.000000747 -0.000001196 0.000000585 18 1 -0.000000123 -0.000000172 0.000000461 19 1 -0.000000470 -0.000001062 -0.000000240 20 1 -0.000004857 0.000000439 0.000002505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011658 RMS 0.000003864 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024955 RMS 0.000005978 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07844 0.00082 0.00096 0.00389 0.01801 Eigenvalues --- 0.01871 0.02125 0.02380 0.02604 0.02667 Eigenvalues --- 0.02798 0.05910 0.05916 0.06016 0.06034 Eigenvalues --- 0.06415 0.09764 0.10422 0.11938 0.12025 Eigenvalues --- 0.12247 0.12417 0.12498 0.12915 0.13861 Eigenvalues --- 0.14537 0.14856 0.15508 0.17147 0.19065 Eigenvalues --- 0.19409 0.21606 0.21758 0.26322 0.29139 Eigenvalues --- 0.30995 0.31037 0.32833 0.32913 0.33780 Eigenvalues --- 0.33869 0.34368 0.34572 0.34633 0.34658 Eigenvalues --- 0.35307 0.35365 0.36510 0.37582 0.44613 Eigenvalues --- 0.46015 0.49218 0.58202 1.45006 Eigenvectors required to have negative eigenvalues: D3 D24 D4 D26 R1 1 0.35568 -0.35568 0.34195 -0.34195 -0.17557 R10 D7 D28 D5 D27 1 -0.17557 0.16889 -0.16889 0.16112 -0.16112 Angle between quadratic step and forces= 83.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021917 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.82D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66212 0.00000 0.00000 0.00002 0.00002 2.66214 R2 2.85649 0.00000 0.00000 -0.00000 -0.00000 2.85649 R3 2.04256 -0.00000 0.00000 -0.00001 -0.00001 2.04255 R4 2.62931 -0.00000 0.00000 -0.00002 -0.00002 2.62929 R5 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 R6 2.66561 0.00001 0.00000 0.00000 0.00000 2.66562 R7 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 R8 2.62931 -0.00000 0.00000 -0.00002 -0.00002 2.62929 R9 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 R10 2.66212 0.00000 0.00000 0.00002 0.00002 2.66214 R11 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 R12 2.85649 0.00000 0.00000 -0.00000 -0.00000 2.85649 R13 2.04256 -0.00000 0.00000 -0.00001 -0.00001 2.04255 R14 2.07226 -0.00000 0.00000 0.00000 0.00000 2.07226 R15 2.07863 -0.00000 0.00000 -0.00000 -0.00000 2.07863 R16 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R17 2.07226 -0.00000 0.00000 0.00000 0.00000 2.07226 R18 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R19 2.07863 -0.00000 0.00000 -0.00000 -0.00000 2.07863 A1 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A2 2.01693 -0.00000 0.00000 -0.00001 -0.00001 2.01692 A3 1.98041 -0.00000 0.00000 -0.00000 -0.00000 1.98041 A4 2.19498 0.00002 0.00000 0.00005 0.00005 2.19503 A5 2.05115 -0.00001 0.00000 -0.00002 -0.00002 2.05114 A6 2.02525 -0.00001 0.00000 -0.00003 -0.00003 2.02521 A7 2.16563 0.00002 0.00000 0.00003 0.00003 2.16566 A8 2.04970 -0.00001 0.00000 -0.00001 -0.00001 2.04969 A9 2.01970 -0.00001 0.00000 -0.00000 -0.00000 2.01970 A10 2.16563 0.00002 0.00000 0.00003 0.00003 2.16566 A11 2.01970 -0.00001 0.00000 -0.00000 -0.00000 2.01970 A12 2.04970 -0.00001 0.00000 -0.00001 -0.00001 2.04969 A13 2.19498 0.00002 0.00000 0.00005 0.00005 2.19503 A14 2.02525 -0.00001 0.00000 -0.00003 -0.00003 2.02521 A15 2.05115 -0.00001 0.00000 -0.00002 -0.00002 2.05114 A16 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A17 2.01693 -0.00000 0.00000 -0.00001 -0.00001 2.01692 A18 1.98041 -0.00000 0.00000 -0.00000 -0.00000 1.98041 A19 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A20 1.94507 0.00000 0.00000 0.00001 0.00001 1.94508 A21 1.94830 0.00000 0.00000 0.00000 0.00000 1.94830 A22 1.86017 -0.00000 0.00000 -0.00000 -0.00000 1.86017 A23 1.87836 -0.00000 0.00000 -0.00001 -0.00001 1.87835 A24 1.88582 -0.00000 0.00000 0.00001 0.00001 1.88583 A25 1.94224 0.00000 0.00000 -0.00000 -0.00000 1.94224 A26 1.94830 0.00000 0.00000 0.00000 0.00000 1.94830 A27 1.94507 0.00000 0.00000 0.00001 0.00001 1.94508 A28 1.87836 -0.00000 0.00000 -0.00001 -0.00001 1.87835 A29 1.86017 -0.00000 0.00000 -0.00000 -0.00000 1.86017 A30 1.88582 -0.00000 0.00000 0.00001 0.00001 1.88583 D1 2.77868 0.00000 0.00000 -0.00007 -0.00007 2.77861 D2 -0.19124 -0.00000 0.00000 -0.00005 -0.00005 -0.19129 D3 -1.02697 -0.00000 0.00000 -0.00009 -0.00009 -1.02705 D4 2.28630 -0.00000 0.00000 -0.00007 -0.00007 2.28623 D5 -2.66650 -0.00000 0.00000 0.00032 0.00032 -2.66618 D6 -0.56752 -0.00000 0.00000 0.00030 0.00030 -0.56722 D7 1.54294 -0.00000 0.00000 0.00032 0.00032 1.54326 D8 1.12629 0.00000 0.00000 0.00034 0.00034 1.12663 D9 -3.05792 0.00000 0.00000 0.00032 0.00032 -3.05760 D10 -0.94746 0.00000 0.00000 0.00034 0.00034 -0.94712 D11 -0.53817 0.00000 0.00000 0.00015 0.00015 -0.53801 D12 2.94663 -0.00000 0.00000 0.00008 0.00008 2.94671 D13 2.43400 0.00000 0.00000 0.00014 0.00014 2.43415 D14 -0.36439 0.00000 0.00000 0.00007 0.00007 -0.36432 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.80371 -0.00000 0.00000 -0.00007 -0.00007 -2.80378 D17 2.80371 0.00000 0.00000 0.00007 0.00007 2.80378 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.53817 -0.00000 0.00000 -0.00015 -0.00015 0.53801 D20 -2.43400 -0.00000 0.00000 -0.00014 -0.00014 -2.43415 D21 -2.94663 0.00000 0.00000 -0.00008 -0.00008 -2.94671 D22 0.36439 -0.00000 0.00000 -0.00007 -0.00007 0.36432 D23 -2.77868 -0.00000 0.00000 0.00007 0.00007 -2.77861 D24 1.02697 0.00000 0.00000 0.00009 0.00009 1.02705 D25 0.19124 0.00000 0.00000 0.00005 0.00005 0.19129 D26 -2.28630 0.00000 0.00000 0.00007 0.00007 -2.28623 D27 2.66650 0.00000 0.00000 -0.00032 -0.00032 2.66618 D28 -1.54294 0.00000 0.00000 -0.00032 -0.00032 -1.54326 D29 0.56752 0.00000 0.00000 -0.00030 -0.00030 0.56722 D30 -1.12629 -0.00000 0.00000 -0.00034 -0.00034 -1.12663 D31 0.94746 -0.00000 0.00000 -0.00034 -0.00034 0.94712 D32 3.05792 -0.00000 0.00000 -0.00032 -0.00032 3.05760 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-3.836492D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4087 -DE/DX = 0.0 ! ! R2 R(1,16) 1.5116 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0809 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3914 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0936 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4106 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0894 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3914 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4087 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0936 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5116 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0809 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0966 -DE/DX = 0.0 ! ! R15 R(7,9) 1.1 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0952 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0966 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0952 -DE/DX = 0.0 ! ! R19 R(16,19) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,16) 120.0983 -DE/DX = 0.0 ! ! A2 A(2,1,20) 115.5613 -DE/DX = 0.0 ! ! A3 A(16,1,20) 113.4691 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.7631 -DE/DX = 0.0 ! ! A5 A(1,2,15) 117.5224 -DE/DX = 0.0 ! ! A6 A(3,2,15) 116.038 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.0814 -DE/DX = 0.0 ! ! A8 A(2,3,14) 117.4392 -DE/DX = 0.0 ! ! A9 A(4,3,14) 115.7201 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.0814 -DE/DX = 0.0 ! ! A11 A(3,4,13) 115.7201 -DE/DX = 0.0 ! ! A12 A(5,4,13) 117.4392 -DE/DX = 0.0 ! ! A13 A(4,5,6) 125.7631 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.038 -DE/DX = 0.0 ! ! A15 A(6,5,12) 117.5224 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.0983 -DE/DX = 0.0 ! ! A17 A(5,6,11) 115.5613 -DE/DX = 0.0 ! ! A18 A(7,6,11) 113.4691 -DE/DX = 0.0 ! ! A19 A(6,7,8) 111.2823 -DE/DX = 0.0 ! ! A20 A(6,7,9) 111.4441 -DE/DX = 0.0 ! ! A21 A(6,7,10) 111.6294 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.58 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.6222 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.0497 -DE/DX = 0.0 ! ! A25 A(1,16,17) 111.2823 -DE/DX = 0.0 ! ! A26 A(1,16,18) 111.6294 -DE/DX = 0.0 ! ! A27 A(1,16,19) 111.4441 -DE/DX = 0.0 ! ! A28 A(17,16,18) 107.6222 -DE/DX = 0.0 ! ! A29 A(17,16,19) 106.58 -DE/DX = 0.0 ! ! A30 A(18,16,19) 108.0497 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 159.2066 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) -10.9571 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -58.8409 -DE/DX = 0.0 ! ! D4 D(20,1,2,15) 130.9954 -DE/DX = 0.0 ! ! D5 D(2,1,16,17) -152.779 -DE/DX = 0.0 ! ! D6 D(2,1,16,18) -32.5165 -DE/DX = 0.0 ! ! D7 D(2,1,16,19) 88.4039 -DE/DX = 0.0 ! ! D8 D(20,1,16,17) 64.5316 -DE/DX = 0.0 ! ! D9 D(20,1,16,18) -175.2059 -DE/DX = 0.0 ! ! D10 D(20,1,16,19) -54.2855 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -30.8347 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 168.8294 -DE/DX = 0.0 ! ! D13 D(15,2,3,4) 139.4581 -DE/DX = 0.0 ! ! D14 D(15,2,3,14) -20.8779 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -160.6407 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 160.6407 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 30.8347 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -139.4581 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -168.8294 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 20.8779 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -159.2066 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 58.8409 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 10.9571 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -130.9954 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 152.779 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) -88.4039 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) 32.5165 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -64.5316 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) 54.2855 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 175.2059 -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 0.329091D+00 0.836465D+00 0.279015D+01 x -0.130010D+00 -0.330453D+00 -0.110227D+01 y -0.985089D-01 -0.250385D+00 -0.835193D+00 z -0.285822D+00 -0.726486D+00 -0.242330D+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 0.898192D+02 0.133098D+02 0.148092D+02 aniso 0.553983D+02 0.820918D+01 0.913395D+01 xx 0.101326D+03 0.150150D+02 0.167064D+02 yx -0.186856D+02 -0.276893D+01 -0.308085D+01 yy 0.637998D+02 0.945416D+01 0.105192D+02 zx 0.446628D+01 0.661835D+00 0.736390D+00 zy 0.119948D+02 0.177744D+01 0.197767D+01 zz 0.104332D+03 0.154604D+02 0.172020D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.00000000 6 -1.05169457 0.79687096 -2.31210462 6 0.29655626 1.39187724 -4.48959237 6 2.75720142 2.41692435 -4.48959237 6 4.12913380 2.95508264 -2.31210462 6 3.95421617 1.64723379 -0.00000000 6 4.82298895 2.89255861 2.41949051 1 3.80725146 2.13801594 4.06058871 1 6.84432134 2.55318743 2.76555068 1 4.51418702 4.93862088 2.37791742 1 4.37416578 -0.34995281 -0.08321070 1 5.21295268 4.71455394 -2.33440135 1 3.33598180 3.35077524 -6.23050547 1 -0.77403883 1.63863696 -6.23050547 1 -3.06411363 1.26652209 -2.33440135 6 -1.49595379 0.26023515 2.41949051 1 -0.24493125 0.44997159 4.06058871 1 -2.73108374 1.92041088 2.37791742 1 -2.67854229 -1.41381439 2.76555068 1 1.12215476 -1.70466439 -0.08321070 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.329091D+00 0.836465D+00 0.279015D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.329091D+00 0.836465D+00 0.279015D+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 0.898192D+02 0.133098D+02 0.148092D+02 aniso 0.553983D+02 0.820918D+01 0.913395D+01 xx 0.101178D+03 0.149931D+02 0.166820D+02 yx 0.191598D+02 0.283918D+01 0.315902D+01 yy 0.631663D+02 0.936028D+01 0.104147D+02 zx 0.419908D+01 0.622240D+00 0.692335D+00 zy -0.100800D+02 -0.149370D+01 -0.166196D+01 zz 0.105113D+03 0.155762D+02 0.173308D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C8H12\BESSELMAN\21-Jan-2021\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C8H12 cis 5,6-dimethyl-1,3-cyclohexadiene opening\\0,1\C,0.,0.,0.\C ,0.,0.,1.4087342\C,1.1290146089,0.,2.2218993552\C,2.356699899,-0.59882 88753,1.8698561936\C,2.584861437,-1.2608195924,0.6675159092\C,1.972870 0039,-0.9623081217,-0.5657275517\C,1.93010225,-2.0020527364,-1.6620871 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FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 12 minutes 31.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 06:38:02 2021.