Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610417/Gau-6925.inp" -scrdir="/scratch/webmo-5066/610417/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6926. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 6-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=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; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- C7H10 ----- 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 5 B5 4 A4 3 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 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 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.50235 B2 1.34059 B3 1.34258 B4 1.34059 B5 1.50235 B6 1.52865 B7 1.11762 B8 1.11654 B9 1.11667 B10 1.11515 B11 1.10543 B12 1.10552 B13 1.10552 B14 1.10543 B15 1.11515 B16 1.11667 A1 128.75011 A2 130.68071 A3 130.68071 A4 128.75011 A5 114.68433 A6 108.15812 A7 110.62948 A8 107.26782 A9 109.0884 A10 116.83796 A11 114.91663 A12 114.91663 A13 116.83796 A14 109.0884 A15 107.26782 D1 -1.24028 D2 0. D3 1.24028 D4 -31.45053 D5 -169.57455 D6 -53.03935 D7 150.52474 D8 -94.23464 D9 -176.71539 D10 -178.22858 D11 178.22858 D12 176.71539 D13 94.23464 D14 -150.52474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 estimate D2E/DX2 ! ! R2 R(1,7) 1.5286 estimate D2E/DX2 ! ! R3 R(1,16) 1.1152 estimate D2E/DX2 ! ! R4 R(1,17) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.3406 estimate D2E/DX2 ! ! R6 R(2,15) 1.1054 estimate D2E/DX2 ! ! R7 R(3,4) 1.3426 estimate D2E/DX2 ! ! R8 R(3,14) 1.1055 estimate D2E/DX2 ! ! R9 R(4,5) 1.3406 estimate D2E/DX2 ! ! R10 R(4,13) 1.1055 estimate D2E/DX2 ! ! R11 R(5,6) 1.5023 estimate D2E/DX2 ! ! R12 R(5,12) 1.1054 estimate D2E/DX2 ! ! R13 R(6,7) 1.5286 estimate D2E/DX2 ! ! R14 R(6,10) 1.1167 estimate D2E/DX2 ! ! R15 R(6,11) 1.1152 estimate D2E/DX2 ! ! R16 R(7,8) 1.1176 estimate D2E/DX2 ! ! R17 R(7,9) 1.1165 estimate D2E/DX2 ! ! A1 A(2,1,7) 114.6843 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.0884 estimate D2E/DX2 ! ! A3 A(2,1,17) 107.2678 estimate D2E/DX2 ! ! A4 A(7,1,16) 111.3652 estimate D2E/DX2 ! ! A5 A(7,1,17) 107.3178 estimate D2E/DX2 ! ! A6 A(16,1,17) 106.7225 estimate D2E/DX2 ! ! A7 A(1,2,3) 128.7501 estimate D2E/DX2 ! ! A8 A(1,2,15) 114.3841 estimate D2E/DX2 ! ! A9 A(3,2,15) 116.838 estimate D2E/DX2 ! ! A10 A(2,3,4) 130.6807 estimate D2E/DX2 ! ! A11 A(2,3,14) 114.382 estimate D2E/DX2 ! ! A12 A(4,3,14) 114.9166 estimate D2E/DX2 ! ! A13 A(3,4,5) 130.6807 estimate D2E/DX2 ! ! A14 A(3,4,13) 114.9166 estimate D2E/DX2 ! ! A15 A(5,4,13) 114.382 estimate D2E/DX2 ! ! A16 A(4,5,6) 128.7501 estimate D2E/DX2 ! ! A17 A(4,5,12) 116.838 estimate D2E/DX2 ! ! A18 A(6,5,12) 114.3841 estimate D2E/DX2 ! ! A19 A(5,6,7) 114.6843 estimate D2E/DX2 ! ! A20 A(5,6,10) 107.2678 estimate D2E/DX2 ! ! A21 A(5,6,11) 109.0884 estimate D2E/DX2 ! ! A22 A(7,6,10) 107.3178 estimate D2E/DX2 ! ! A23 A(7,6,11) 111.3652 estimate D2E/DX2 ! ! A24 A(10,6,11) 106.7225 estimate D2E/DX2 ! ! A25 A(1,7,6) 112.3335 estimate D2E/DX2 ! ! A26 A(1,7,8) 108.1581 estimate D2E/DX2 ! ! A27 A(1,7,9) 110.6295 estimate D2E/DX2 ! ! A28 A(6,7,8) 108.1581 estimate D2E/DX2 ! ! A29 A(6,7,9) 110.6295 estimate D2E/DX2 ! ! A30 A(8,7,9) 106.7072 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -31.4505 estimate D2E/DX2 ! ! D2 D(7,1,2,15) 150.5522 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 94.2346 estimate D2E/DX2 ! ! D4 D(16,1,2,15) -83.7626 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -150.5247 estimate D2E/DX2 ! ! D6 D(17,1,2,15) 31.478 estimate D2E/DX2 ! ! D7 D(2,1,7,6) 71.1305 estimate D2E/DX2 ! ! D8 D(2,1,7,8) -169.5745 estimate D2E/DX2 ! ! D9 D(2,1,7,9) -53.0393 estimate D2E/DX2 ! ! D10 D(16,1,7,6) -53.3604 estimate D2E/DX2 ! ! D11 D(16,1,7,8) 65.9346 estimate D2E/DX2 ! ! D12 D(16,1,7,9) -177.5302 estimate D2E/DX2 ! ! D13 D(17,1,7,6) -169.8233 estimate D2E/DX2 ! ! D14 D(17,1,7,8) -50.5283 estimate D2E/DX2 ! ! D15 D(17,1,7,9) 66.0069 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -1.2403 estimate D2E/DX2 ! ! D17 D(1,2,3,14) -179.4764 estimate D2E/DX2 ! ! D18 D(15,2,3,4) 176.7154 estimate D2E/DX2 ! ! D19 D(15,2,3,14) -1.5208 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -178.2286 estimate D2E/DX2 ! ! D22 D(14,3,4,5) 178.2286 estimate D2E/DX2 ! ! D23 D(14,3,4,13) 0.0 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 1.2403 estimate D2E/DX2 ! ! D25 D(3,4,5,12) -176.7154 estimate D2E/DX2 ! ! D26 D(13,4,5,6) 179.4764 estimate D2E/DX2 ! ! D27 D(13,4,5,12) 1.5208 estimate D2E/DX2 ! ! D28 D(4,5,6,7) 31.4505 estimate D2E/DX2 ! ! D29 D(4,5,6,10) 150.5247 estimate D2E/DX2 ! ! D30 D(4,5,6,11) -94.2346 estimate D2E/DX2 ! ! D31 D(12,5,6,7) -150.5522 estimate D2E/DX2 ! ! D32 D(12,5,6,10) -31.478 estimate D2E/DX2 ! ! D33 D(12,5,6,11) 83.7626 estimate D2E/DX2 ! ! D34 D(5,6,7,1) -71.1305 estimate D2E/DX2 ! ! D35 D(5,6,7,8) 169.5745 estimate D2E/DX2 ! ! D36 D(5,6,7,9) 53.0393 estimate D2E/DX2 ! ! D37 D(10,6,7,1) 169.8233 estimate D2E/DX2 ! ! D38 D(10,6,7,8) 50.5283 estimate D2E/DX2 ! ! D39 D(10,6,7,9) -66.0069 estimate D2E/DX2 ! ! D40 D(11,6,7,1) 53.3604 estimate D2E/DX2 ! ! D41 D(11,6,7,8) -65.9346 estimate D2E/DX2 ! ! D42 D(11,6,7,9) 177.5302 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 99 maximum allowed number of steps= 102. 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 1.502346 3 6 0 1.045500 0.000000 2.341452 4 6 0 2.365155 -0.022038 2.095378 5 6 0 3.037513 -0.050726 0.935946 6 6 0 2.496205 -0.041686 -0.465463 7 6 0 1.184911 0.724708 -0.638391 8 1 0 0.982525 0.826188 -1.732843 9 1 0 1.278024 1.760407 -0.231796 10 1 0 3.259157 0.454760 -1.112304 11 1 0 2.403440 -1.092394 -0.827359 12 1 0 4.138878 -0.121109 0.999329 13 1 0 3.006450 -0.046530 2.995559 14 1 0 0.771189 -0.009201 3.412364 15 1 0 -1.006209 -0.035186 1.958724 16 1 0 -0.077816 -1.050957 -0.364684 17 1 0 -0.928323 0.524691 -0.331472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502346 0.000000 3 C 2.564267 1.340585 0.000000 4 C 3.159914 2.438469 1.342583 0.000000 5 C 3.178844 3.090285 2.438469 1.340585 0.000000 6 C 2.539574 3.178844 3.159914 2.564267 1.502346 7 C 1.528646 2.551856 3.069869 3.069869 2.551856 8 H 2.156545 3.480573 4.157695 4.157695 3.480573 9 H 2.187717 2.782018 3.126452 3.126452 2.782018 10 H 3.473634 4.203012 4.127410 3.363896 2.121314 11 H 2.766653 3.520990 3.616447 3.112799 2.143914 12 H 4.259534 4.171091 3.374159 2.087398 1.105430 13 H 4.244323 3.357170 2.067691 1.105524 2.059851 14 H 3.498435 2.059851 1.105524 2.067691 3.357170 15 H 2.202339 1.105430 2.087398 3.374159 4.171091 16 H 1.115150 2.143914 3.112799 3.616447 3.520990 17 H 1.116673 2.121314 3.363896 4.127410 4.203012 6 7 8 9 10 6 C 0.000000 7 C 1.528646 0.000000 8 H 2.156545 1.117624 0.000000 9 H 2.187717 1.116540 1.792547 0.000000 10 H 1.116673 2.144753 2.388741 2.530790 0.000000 11 H 1.115150 2.195992 2.553401 3.124056 1.790847 12 H 2.202339 3.481875 4.280736 3.638716 2.358925 13 H 3.498435 4.137439 5.216866 4.082682 4.146045 14 H 4.244323 4.137439 5.216866 4.082682 5.184387 15 H 4.259534 3.481875 4.280736 3.638716 5.278694 16 H 2.766653 2.195992 2.553401 3.124056 3.736511 17 H 3.473634 2.144753 2.388741 2.530790 4.260233 11 12 13 14 15 11 H 0.000000 12 H 2.700357 0.000000 13 H 4.009009 2.296277 0.000000 14 H 4.670418 4.144465 2.274096 0.000000 15 H 4.528317 5.234476 4.144465 2.296277 0.000000 16 H 2.524365 4.528317 4.670418 4.009009 2.700357 17 H 3.736511 5.278694 5.184387 4.146045 2.358925 16 17 16 H 0.000000 17 H 1.790847 0.000000 Stoichiometry C7H10 Framework group CS[SG(CH2),X(C6H8)] Deg. of freedom 24 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 -0.117639 1.007356 1.269787 2 6 0 -0.117639 -0.469540 1.545143 3 6 0 -0.100182 -1.486028 0.671292 4 6 0 -0.100182 -1.486028 -0.671292 5 6 0 -0.117639 -0.469540 -1.545143 6 6 0 -0.117639 1.007356 -1.269787 7 6 0 0.626753 1.420006 0.000000 8 1 0 0.724840 2.533317 0.000000 9 1 0 1.663862 1.006404 0.000000 10 1 0 0.391478 1.504942 -2.130116 11 1 0 -1.169749 1.376906 -1.262183 12 1 0 -0.169622 -0.733899 -2.617238 13 1 0 -0.113962 -2.488557 -1.137048 14 1 0 -0.113962 -2.488557 1.137048 15 1 0 -0.169622 -0.733899 2.617238 16 1 0 -1.169749 1.376906 1.262183 17 1 0 0.391478 1.504942 2.130116 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4644401 3.4080811 1.8473192 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 289.8932991750 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 1.28D-03 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 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") 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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=46541553. 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) = -272.716618759 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0095 ********************************************************************** 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18630 -10.18629 -10.18464 -10.18002 -10.18002 Alpha occ. eigenvalues -- -10.16923 -10.16844 -0.83111 -0.76783 -0.75496 Alpha occ. eigenvalues -- -0.65132 -0.63667 -0.55061 -0.49857 -0.48008 Alpha occ. eigenvalues -- -0.45907 -0.41705 -0.41672 -0.41029 -0.37828 Alpha occ. eigenvalues -- -0.34991 -0.33386 -0.31385 -0.31327 -0.30519 Alpha occ. eigenvalues -- -0.20222 Alpha virt. eigenvalues -- -0.02526 0.07509 0.11672 0.12320 0.12823 Alpha virt. eigenvalues -- 0.13498 0.15842 0.16045 0.17586 0.19516 Alpha virt. eigenvalues -- 0.20933 0.21462 0.22414 0.25469 0.28642 Alpha virt. eigenvalues -- 0.29255 0.38947 0.41016 0.48661 0.50260 Alpha virt. eigenvalues -- 0.51949 0.52554 0.57574 0.58621 0.60996 Alpha virt. eigenvalues -- 0.61232 0.63122 0.64384 0.64808 0.65445 Alpha virt. eigenvalues -- 0.68360 0.69988 0.73061 0.75289 0.78949 Alpha virt. eigenvalues -- 0.84060 0.84360 0.85980 0.86545 0.86861 Alpha virt. eigenvalues -- 0.87998 0.89111 0.89784 0.91918 0.93605 Alpha virt. eigenvalues -- 0.95339 1.01510 1.05369 1.08934 1.09202 Alpha virt. eigenvalues -- 1.10215 1.20784 1.21957 1.29897 1.37779 Alpha virt. eigenvalues -- 1.47075 1.49822 1.52106 1.53592 1.62146 Alpha virt. eigenvalues -- 1.63735 1.65977 1.75708 1.78630 1.83041 Alpha virt. eigenvalues -- 1.84799 1.85777 1.92776 1.93162 1.98680 Alpha virt. eigenvalues -- 2.00150 2.00762 2.10513 2.17353 2.17807 Alpha virt. eigenvalues -- 2.23711 2.24627 2.29144 2.32997 2.34791 Alpha virt. eigenvalues -- 2.36323 2.41227 2.45965 2.55544 2.58957 Alpha virt. eigenvalues -- 2.63771 2.68799 2.74814 2.75775 2.87753 Alpha virt. eigenvalues -- 3.00734 3.31307 4.10403 4.16461 4.18821 Alpha virt. eigenvalues -- 4.31430 4.38363 4.53183 4.69735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058350 0.368255 -0.039323 -0.013879 0.000649 -0.046163 2 C 0.368255 4.968784 0.651099 -0.041561 -0.024727 0.000649 3 C -0.039323 0.651099 4.801820 0.464131 -0.041561 -0.013879 4 C -0.013879 -0.041561 0.464131 4.801820 0.651099 -0.039323 5 C 0.000649 -0.024727 -0.041561 0.651099 4.968784 0.368255 6 C -0.046163 0.000649 -0.013879 -0.039323 0.368255 5.058350 7 C 0.364485 -0.038657 -0.004252 -0.004252 -0.038657 0.364485 8 H -0.033977 0.004982 0.000016 0.000016 0.004982 -0.033977 9 H -0.038056 -0.006191 0.001669 0.001669 -0.006191 -0.038056 10 H 0.005577 -0.000089 -0.000101 0.004404 -0.030748 0.359182 11 H -0.006794 0.000098 0.001475 -0.004610 -0.038402 0.366779 12 H -0.000146 -0.000120 0.007707 -0.026927 0.352324 -0.058501 13 H -0.000163 0.008907 -0.050368 0.354287 -0.050362 0.007348 14 H 0.007348 -0.050362 0.354287 -0.050368 0.008907 -0.000163 15 H -0.058501 0.352324 -0.026927 0.007707 -0.000120 -0.000146 16 H 0.366779 -0.038402 -0.004610 0.001475 0.000098 -0.006794 17 H 0.359182 -0.030748 0.004404 -0.000101 -0.000089 0.005577 7 8 9 10 11 12 1 C 0.364485 -0.033977 -0.038056 0.005577 -0.006794 -0.000146 2 C -0.038657 0.004982 -0.006191 -0.000089 0.000098 -0.000120 3 C -0.004252 0.000016 0.001669 -0.000101 0.001475 0.007707 4 C -0.004252 0.000016 0.001669 0.004404 -0.004610 -0.026927 5 C -0.038657 0.004982 -0.006191 -0.030748 -0.038402 0.352324 6 C 0.364485 -0.033977 -0.038056 0.359182 0.366779 -0.058501 7 C 5.008138 0.363586 0.380310 -0.036653 -0.035107 0.004657 8 H 0.363586 0.619722 -0.036268 -0.005002 -0.003012 -0.000193 9 H 0.380310 -0.036268 0.588703 -0.002006 0.004848 0.000203 10 H -0.036653 -0.005002 -0.002006 0.612091 -0.034910 -0.006713 11 H -0.035107 -0.003012 0.004848 -0.034910 0.595511 0.002799 12 H 0.004657 -0.000193 0.000203 -0.006713 0.002799 0.619169 13 H -0.000234 0.000005 -0.000054 -0.000212 -0.000180 -0.012829 14 H -0.000234 0.000005 -0.000054 0.000004 0.000002 -0.000254 15 H 0.004657 -0.000193 0.000203 0.000004 -0.000008 0.000004 16 H -0.035107 -0.003012 0.004848 0.000208 0.002600 -0.000008 17 H -0.036653 -0.005002 -0.002006 -0.000249 0.000208 0.000004 13 14 15 16 17 1 C -0.000163 0.007348 -0.058501 0.366779 0.359182 2 C 0.008907 -0.050362 0.352324 -0.038402 -0.030748 3 C -0.050368 0.354287 -0.026927 -0.004610 0.004404 4 C 0.354287 -0.050368 0.007707 0.001475 -0.000101 5 C -0.050362 0.008907 -0.000120 0.000098 -0.000089 6 C 0.007348 -0.000163 -0.000146 -0.006794 0.005577 7 C -0.000234 -0.000234 0.004657 -0.035107 -0.036653 8 H 0.000005 0.000005 -0.000193 -0.003012 -0.005002 9 H -0.000054 -0.000054 0.000203 0.004848 -0.002006 10 H -0.000212 0.000004 0.000004 0.000208 -0.000249 11 H -0.000180 0.000002 -0.000008 0.002600 0.000208 12 H -0.012829 -0.000254 0.000004 -0.000008 0.000004 13 H 0.643903 -0.013887 -0.000254 0.000002 0.000004 14 H -0.013887 0.643903 -0.012829 -0.000180 -0.000212 15 H -0.000254 -0.012829 0.619169 0.002799 -0.006713 16 H 0.000002 -0.000180 0.002799 0.595511 -0.034910 17 H 0.000004 -0.000212 -0.006713 -0.034910 0.612091 Mulliken charges: 1 1 C -0.293621 2 C -0.124242 3 C -0.105587 4 C -0.105587 5 C -0.124242 6 C -0.293621 7 C -0.260513 8 H 0.127322 9 H 0.146428 10 H 0.135215 11 H 0.148705 12 H 0.118824 13 H 0.114088 14 H 0.114088 15 H 0.118824 16 H 0.148705 17 H 0.135215 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009701 2 C -0.005418 3 C 0.008501 4 C 0.008501 5 C -0.005418 6 C -0.009701 7 C 0.013236 Electronic spatial extent (au): = 715.7271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0512 Y= 0.6040 Z= 0.0000 Tot= 0.6062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8394 YY= -41.5090 ZZ= -41.4468 XY= -0.1155 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2410 YY= 1.0894 ZZ= 1.1516 XY= -0.1155 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3508 YYY= -4.1966 ZZZ= 0.0000 XYY= -0.4907 XXY= 3.7173 XXZ= 0.0000 XZZ= 0.0197 YZZ= -0.2738 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.2680 YYYY= -433.4910 ZZZZ= -427.2550 XXXY= -24.2761 XXXZ= -0.0000 YYYX= -20.4323 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -93.3715 XXZZ= -93.6686 YYZZ= -146.5631 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -5.2050 N-N= 2.898932991750D+02 E-N=-1.210448660665D+03 KE= 2.701587459422D+02 Symmetry A' KE= 1.541328084111D+02 Symmetry A" KE= 1.160259375311D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013757371 0.007645348 -0.001361100 2 6 -0.023038109 -0.004045817 -0.000316584 3 6 -0.095886439 0.001968053 0.035804210 4 6 0.102356590 -0.001342592 -0.001161832 5 6 0.021233234 -0.004785145 -0.008571786 6 6 0.012581946 0.007205483 -0.006272547 7 6 -0.002606289 -0.000109440 -0.013967316 8 1 0.002139026 0.000103059 0.011462030 9 1 -0.000845218 -0.012356756 -0.003426109 10 1 -0.005576622 -0.008295188 0.004601151 11 1 -0.000175313 0.009557814 0.000148572 12 1 -0.009815657 0.001408657 -0.000029874 13 1 -0.004218177 0.000499859 -0.007327920 14 1 0.001308323 0.000407567 -0.008358437 15 1 0.009185585 0.001091338 -0.003573003 16 1 0.000525391 0.009546112 0.000017913 17 1 0.006589102 -0.008498354 0.002332629 ------------------------------------------------------------------- Cartesian Forces: Max 0.102356590 RMS 0.021612335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104591508 RMS 0.012193928 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00759 0.00774 0.01488 0.01601 0.01705 Eigenvalues --- 0.02720 0.02859 0.02867 0.03582 0.03736 Eigenvalues --- 0.04752 0.05043 0.05453 0.06027 0.08077 Eigenvalues --- 0.08379 0.09741 0.09762 0.11290 0.12548 Eigenvalues --- 0.15990 0.15991 0.15996 0.15997 0.17339 Eigenvalues --- 0.18412 0.22000 0.22001 0.28659 0.28929 Eigenvalues --- 0.31078 0.31806 0.31904 0.31904 0.31917 Eigenvalues --- 0.32061 0.32061 0.32100 0.33079 0.33079 Eigenvalues --- 0.33089 0.33089 0.53769 0.55254 0.56884 RFO step: Lambda=-2.58170351D-02 EMin= 7.58647853D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03423575 RMS(Int)= 0.00039715 Iteration 2 RMS(Cart)= 0.00045136 RMS(Int)= 0.00018535 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018535 ClnCor: largest displacement from symmetrization is 6.09D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83902 0.00439 0.00000 0.01096 0.01094 2.84996 R2 2.88872 0.00872 0.00000 0.01893 0.01886 2.90759 R3 2.10733 -0.00904 0.00000 -0.02609 -0.02609 2.08124 R4 2.11021 -0.01016 0.00000 -0.02947 -0.02947 2.08073 R5 2.53334 0.01160 0.00000 0.02291 0.02296 2.55630 R6 2.08896 -0.00987 0.00000 -0.02767 -0.02767 2.06129 R7 2.53711 0.10459 0.00000 0.18200 0.18209 2.71920 R8 2.08914 -0.00842 0.00000 -0.02363 -0.02363 2.06551 R9 2.53334 0.01160 0.00000 0.02291 0.02296 2.55630 R10 2.08914 -0.00842 0.00000 -0.02363 -0.02363 2.06551 R11 2.83902 0.00439 0.00000 0.01096 0.01094 2.84996 R12 2.08896 -0.00987 0.00000 -0.02767 -0.02767 2.06129 R13 2.88872 0.00872 0.00000 0.01893 0.01886 2.90759 R14 2.11021 -0.01016 0.00000 -0.02947 -0.02947 2.08073 R15 2.10733 -0.00904 0.00000 -0.02609 -0.02609 2.08124 R16 2.11200 -0.01160 0.00000 -0.03374 -0.03374 2.07826 R17 2.10995 -0.01278 0.00000 -0.03704 -0.03704 2.07291 A1 2.00162 0.00799 0.00000 0.01858 0.01808 2.01970 A2 1.90395 -0.00003 0.00000 0.00383 0.00403 1.90799 A3 1.87218 -0.00336 0.00000 0.00406 0.00366 1.87583 A4 1.94369 -0.00630 0.00000 -0.02831 -0.02809 1.91560 A5 1.87305 0.00198 0.00000 0.02151 0.02125 1.89430 A6 1.86266 -0.00072 0.00000 -0.02108 -0.02098 1.84168 A7 2.24711 -0.00394 0.00000 -0.01030 -0.01048 2.23663 A8 1.99638 0.00249 0.00000 0.00837 0.00841 2.00479 A9 2.03921 0.00147 0.00000 0.00237 0.00241 2.04161 A10 2.28081 -0.00624 0.00000 -0.00346 -0.00351 2.27730 A11 1.99634 0.00227 0.00000 -0.00274 -0.00273 1.99361 A12 2.00567 0.00401 0.00000 0.00637 0.00639 2.01206 A13 2.28081 -0.00624 0.00000 -0.00346 -0.00351 2.27730 A14 2.00567 0.00401 0.00000 0.00637 0.00639 2.01206 A15 1.99634 0.00227 0.00000 -0.00274 -0.00273 1.99361 A16 2.24711 -0.00394 0.00000 -0.01030 -0.01048 2.23663 A17 2.03921 0.00147 0.00000 0.00237 0.00241 2.04161 A18 1.99638 0.00249 0.00000 0.00837 0.00841 2.00479 A19 2.00162 0.00799 0.00000 0.01858 0.01808 2.01970 A20 1.87218 -0.00336 0.00000 0.00406 0.00366 1.87583 A21 1.90395 -0.00003 0.00000 0.00383 0.00403 1.90799 A22 1.87305 0.00198 0.00000 0.02151 0.02125 1.89430 A23 1.94369 -0.00630 0.00000 -0.02831 -0.02809 1.91560 A24 1.86266 -0.00072 0.00000 -0.02108 -0.02098 1.84168 A25 1.96059 0.01408 0.00000 0.05380 0.05356 2.01415 A26 1.88772 -0.00392 0.00000 -0.00063 -0.00120 1.88652 A27 1.93085 -0.00451 0.00000 -0.02562 -0.02525 1.90560 A28 1.88772 -0.00392 0.00000 -0.00063 -0.00120 1.88652 A29 1.93085 -0.00451 0.00000 -0.02562 -0.02525 1.90560 A30 1.86239 0.00220 0.00000 -0.00298 -0.00319 1.85921 D1 -0.54892 0.00420 0.00000 0.03266 0.03264 -0.51628 D2 2.62763 0.00328 0.00000 0.01697 0.01694 2.64457 D3 1.64470 0.00181 0.00000 0.01203 0.01200 1.65671 D4 -1.46193 0.00089 0.00000 -0.00366 -0.00370 -1.46563 D5 -2.62715 -0.00083 0.00000 -0.00861 -0.00865 -2.63580 D6 0.54940 -0.00175 0.00000 -0.02430 -0.02434 0.52505 D7 1.24146 0.00010 0.00000 -0.03083 -0.03125 1.21021 D8 -2.95963 0.00121 0.00000 0.00061 0.00048 -2.95915 D9 -0.92571 -0.00094 0.00000 -0.01756 -0.01765 -0.94336 D10 -0.93131 -0.00097 0.00000 -0.02731 -0.02751 -0.95883 D11 1.15078 0.00014 0.00000 0.00412 0.00422 1.15500 D12 -3.09849 -0.00201 0.00000 -0.01405 -0.01391 -3.11240 D13 -2.96398 0.00214 0.00000 0.00068 0.00059 -2.96339 D14 -0.88189 0.00325 0.00000 0.03212 0.03232 -0.84956 D15 1.15204 0.00110 0.00000 0.01395 0.01419 1.16623 D16 -0.02165 0.00177 0.00000 -0.00262 -0.00267 -0.02431 D17 -3.13245 0.00008 0.00000 -0.01006 -0.01005 3.14068 D18 3.08427 0.00272 0.00000 0.01349 0.01341 3.09767 D19 -0.02654 0.00104 0.00000 0.00605 0.00602 -0.02052 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -3.11068 -0.00167 0.00000 -0.00734 -0.00732 -3.11800 D22 3.11068 0.00167 0.00000 0.00734 0.00732 3.11800 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.02165 -0.00177 0.00000 0.00262 0.00267 0.02431 D25 -3.08427 -0.00272 0.00000 -0.01349 -0.01341 -3.09767 D26 3.13245 -0.00008 0.00000 0.01006 0.01005 -3.14068 D27 0.02654 -0.00104 0.00000 -0.00605 -0.00602 0.02052 D28 0.54892 -0.00420 0.00000 -0.03266 -0.03264 0.51628 D29 2.62715 0.00083 0.00000 0.00861 0.00865 2.63580 D30 -1.64470 -0.00181 0.00000 -0.01203 -0.01200 -1.65671 D31 -2.62763 -0.00328 0.00000 -0.01697 -0.01694 -2.64457 D32 -0.54940 0.00175 0.00000 0.02430 0.02434 -0.52505 D33 1.46193 -0.00089 0.00000 0.00366 0.00370 1.46563 D34 -1.24146 -0.00010 0.00000 0.03083 0.03125 -1.21021 D35 2.95963 -0.00121 0.00000 -0.00061 -0.00048 2.95915 D36 0.92571 0.00094 0.00000 0.01756 0.01765 0.94336 D37 2.96398 -0.00214 0.00000 -0.00068 -0.00059 2.96339 D38 0.88189 -0.00325 0.00000 -0.03212 -0.03232 0.84956 D39 -1.15204 -0.00110 0.00000 -0.01395 -0.01419 -1.16623 D40 0.93131 0.00097 0.00000 0.02731 0.02751 0.95883 D41 -1.15078 -0.00014 0.00000 -0.00412 -0.00422 -1.15500 D42 3.09849 0.00201 0.00000 0.01405 0.01391 3.11240 Item Value Threshold Converged? Maximum Force 0.104592 0.000450 NO RMS Force 0.012194 0.000300 NO Maximum Displacement 0.098248 0.001800 NO RMS Displacement 0.034214 0.001200 NO Predicted change in Energy=-1.374214D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029965 0.011890 0.006138 2 6 0 -0.051201 0.000857 1.514085 3 6 0 1.000720 -0.004566 2.364572 4 6 0 2.415086 -0.028186 2.100837 5 6 0 3.089503 -0.051592 0.928443 6 6 0 2.526736 -0.030807 -0.470605 7 6 0 1.184317 0.701827 -0.639526 8 1 0 0.985312 0.806121 -1.716100 9 1 0 1.275951 1.718988 -0.239204 10 1 0 3.273211 0.452114 -1.120170 11 1 0 2.436583 -1.063547 -0.842459 12 1 0 4.177314 -0.109444 0.984449 13 1 0 3.054838 -0.050529 2.986791 14 1 0 0.722790 -0.011584 3.421645 15 1 0 -1.047027 -0.022198 1.958623 16 1 0 -0.113225 -1.020965 -0.367000 17 1 0 -0.944345 0.522547 -0.333729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508136 0.000000 3 C 2.573867 1.352736 0.000000 4 C 3.219882 2.535290 1.438939 0.000000 5 C 3.253576 3.195271 2.535290 1.352736 0.000000 6 C 2.601120 3.253576 3.219882 2.573867 1.508136 7 C 1.538628 2.579903 3.091488 3.091488 2.579903 8 H 2.151208 3.486675 4.160449 4.160449 3.486675 9 H 2.163283 2.790578 3.134651 3.134651 2.790578 10 H 3.517576 4.265519 4.185236 3.367782 2.117612 11 H 2.821443 3.588220 3.669903 3.120164 2.141600 12 H 4.321227 4.262983 3.465038 2.087672 1.090787 13 H 4.290012 3.437876 2.146782 1.093022 2.058641 14 H 3.497553 2.058641 1.093022 2.146782 3.437876 15 H 2.201766 1.090787 2.087672 3.465038 4.262983 16 H 1.101342 2.141600 3.120164 3.669903 3.588220 17 H 1.101077 2.117612 3.367782 4.185236 4.265519 6 7 8 9 10 6 C 0.000000 7 C 1.538628 0.000000 8 H 2.151208 1.099770 0.000000 9 H 2.163283 1.096937 1.760404 0.000000 10 H 1.101077 2.157975 2.390594 2.523910 0.000000 11 H 1.101342 2.173913 2.522914 3.074652 1.753367 12 H 2.201766 3.500498 4.280199 3.641208 2.358425 13 H 3.497553 4.149104 5.209029 4.086891 4.143364 14 H 4.290012 4.149104 5.209029 4.086891 5.229507 15 H 4.321227 3.500498 4.280199 3.641208 5.326199 16 H 2.821443 2.173913 2.522914 3.074652 3.768975 17 H 3.517576 2.157975 2.390594 2.523910 4.290831 11 12 13 14 15 11 H 0.000000 12 H 2.697785 0.000000 13 H 4.008940 2.296258 0.000000 14 H 4.714477 4.228858 2.372565 0.000000 15 H 4.589772 5.315108 4.228858 2.296258 0.000000 16 H 2.594108 4.589772 4.714477 4.008940 2.697785 17 H 3.768975 5.326199 5.229507 4.143364 2.358425 16 17 16 H 0.000000 17 H 1.753367 0.000000 Stoichiometry C7H10 Framework group CS[SG(CH2),X(C6H8)] Deg. of freedom 24 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 -0.093292 1.011217 1.300560 2 6 0 -0.122125 -0.467089 1.597635 3 6 0 -0.122125 -1.496031 0.719469 4 6 0 -0.122125 -1.496031 -0.719469 5 6 0 -0.122125 -0.467089 -1.597635 6 6 0 -0.093292 1.011217 -1.300560 7 6 0 0.621664 1.417119 0.000000 8 1 0 0.735536 2.510977 0.000000 9 1 0 1.635337 0.997907 0.000000 10 1 0 0.407929 1.508578 -2.145416 11 1 0 -1.122851 1.402309 -1.297054 12 1 0 -0.164807 -0.721188 -2.657554 13 1 0 -0.145444 -2.484079 -1.186282 14 1 0 -0.145444 -2.484079 1.186282 15 1 0 -0.164807 -0.721188 2.657554 16 1 0 -1.122851 1.402309 1.297054 17 1 0 0.407929 1.508578 2.145416 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3992719 3.2895696 1.7853035 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 286.6127952866 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 1.57D-03 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 Initial guess from the checkpoint file: "/scratch/webmo-5066/610417/Gau-6926.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999982 -0.000000 -0.000000 0.005954 Ang= 0.68 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") 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") 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. Keep R1 ints in memory in symmetry-blocked form, NReq=46541553. 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) = -272.730167972 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100752 0.003300793 0.002178448 2 6 0.004732375 -0.002103296 0.000374451 3 6 -0.023101130 0.000819865 0.002436398 4 6 0.022440917 0.000059316 -0.006055750 5 6 -0.004344829 -0.001951707 0.002067062 6 6 0.000797497 0.003289157 0.002048527 7 6 -0.000484229 -0.002072069 -0.002411269 8 1 0.000225372 -0.000251256 0.001231138 9 1 0.000014342 -0.000136527 0.000089139 10 1 -0.001524155 -0.001025889 -0.000225836 11 1 0.000147835 0.000103101 -0.000618563 12 1 -0.000908389 0.000461622 0.000636861 13 1 -0.003648179 0.000079925 0.000299233 14 1 0.003511502 -0.000039641 -0.001035821 15 1 0.001091230 0.000428228 0.000263996 16 1 -0.000357369 0.000111538 -0.000524359 17 1 0.001306457 -0.001073160 -0.000753655 ------------------------------------------------------------------- Cartesian Forces: Max 0.023101130 RMS 0.004881220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014141727 RMS 0.001927151 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.35D-02 DEPred=-1.37D-02 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 5.0454D-01 7.6049D-01 Trust test= 9.86D-01 RLast= 2.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00725 0.00761 0.01479 0.01599 0.01694 Eigenvalues --- 0.02710 0.02859 0.02867 0.03422 0.03628 Eigenvalues --- 0.04546 0.04934 0.05458 0.05936 0.08473 Eigenvalues --- 0.08806 0.09923 0.09936 0.11457 0.12768 Eigenvalues --- 0.15902 0.15996 0.15998 0.16016 0.17659 Eigenvalues --- 0.18687 0.22001 0.22079 0.28765 0.28923 Eigenvalues --- 0.31158 0.31724 0.31850 0.31904 0.31960 Eigenvalues --- 0.32061 0.32081 0.32355 0.32889 0.33079 Eigenvalues --- 0.33089 0.33153 0.49145 0.55352 0.57687 RFO step: Lambda=-9.11605964D-04 EMin= 7.24546489D-03 Quartic linear search produced a step of 0.14847. Iteration 1 RMS(Cart)= 0.00915181 RMS(Int)= 0.00012219 Iteration 2 RMS(Cart)= 0.00012232 RMS(Int)= 0.00007112 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007112 ClnCor: largest displacement from symmetrization is 4.17D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84996 -0.00055 0.00162 -0.00301 -0.00139 2.84857 R2 2.90759 -0.00133 0.00280 -0.00695 -0.00418 2.90341 R3 2.08124 0.00010 -0.00387 0.00296 -0.00092 2.08032 R4 2.08073 -0.00135 -0.00438 -0.00191 -0.00629 2.07445 R5 2.55630 -0.00518 0.00341 -0.01292 -0.00949 2.54682 R6 2.06129 -0.00090 -0.00411 -0.00033 -0.00444 2.05685 R7 2.71920 0.01414 0.02704 0.00869 0.03576 2.75496 R8 2.06551 -0.00189 -0.00351 -0.00419 -0.00770 2.05782 R9 2.55630 -0.00518 0.00341 -0.01292 -0.00949 2.54682 R10 2.06551 -0.00189 -0.00351 -0.00419 -0.00770 2.05782 R11 2.84996 -0.00055 0.00162 -0.00301 -0.00139 2.84857 R12 2.06129 -0.00090 -0.00411 -0.00033 -0.00444 2.05685 R13 2.90759 -0.00133 0.00280 -0.00695 -0.00418 2.90341 R14 2.08073 -0.00135 -0.00438 -0.00191 -0.00629 2.07445 R15 2.08124 0.00010 -0.00387 0.00296 -0.00092 2.08032 R16 2.07826 -0.00127 -0.00501 -0.00122 -0.00623 2.07204 R17 2.07291 -0.00009 -0.00550 0.00336 -0.00214 2.07077 A1 2.01970 0.00097 0.00268 0.00853 0.01102 2.03072 A2 1.90799 -0.00024 0.00060 -0.00174 -0.00105 1.90694 A3 1.87583 0.00060 0.00054 0.01202 0.01248 1.88831 A4 1.91560 -0.00045 -0.00417 -0.00436 -0.00850 1.90710 A5 1.89430 -0.00073 0.00316 -0.00592 -0.00293 1.89137 A6 1.84168 -0.00024 -0.00312 -0.00997 -0.01312 1.82856 A7 2.23663 0.00057 -0.00156 0.00636 0.00462 2.24125 A8 2.00479 0.00042 0.00125 0.00184 0.00298 2.00777 A9 2.04161 -0.00098 0.00036 -0.00776 -0.00750 2.03411 A10 2.27730 -0.00132 -0.00052 -0.00429 -0.00482 2.27248 A11 1.99361 0.00389 -0.00041 0.02558 0.02518 2.01879 A12 2.01206 -0.00258 0.00095 -0.02133 -0.02038 1.99169 A13 2.27730 -0.00132 -0.00052 -0.00429 -0.00482 2.27248 A14 2.01206 -0.00258 0.00095 -0.02133 -0.02038 1.99169 A15 1.99361 0.00389 -0.00041 0.02558 0.02518 2.01879 A16 2.23663 0.00057 -0.00156 0.00636 0.00462 2.24125 A17 2.04161 -0.00098 0.00036 -0.00776 -0.00750 2.03411 A18 2.00479 0.00042 0.00125 0.00184 0.00298 2.00777 A19 2.01970 0.00097 0.00268 0.00853 0.01102 2.03072 A20 1.87583 0.00060 0.00054 0.01202 0.01248 1.88831 A21 1.90799 -0.00024 0.00060 -0.00174 -0.00105 1.90694 A22 1.89430 -0.00073 0.00316 -0.00592 -0.00293 1.89137 A23 1.91560 -0.00045 -0.00417 -0.00436 -0.00850 1.90710 A24 1.84168 -0.00024 -0.00312 -0.00997 -0.01312 1.82856 A25 2.01415 0.00039 0.00795 0.00078 0.00858 2.02273 A26 1.88652 -0.00007 -0.00018 0.00191 0.00164 1.88816 A27 1.90560 -0.00019 -0.00375 -0.00199 -0.00564 1.89996 A28 1.88652 -0.00007 -0.00018 0.00191 0.00164 1.88816 A29 1.90560 -0.00019 -0.00375 -0.00199 -0.00564 1.89996 A30 1.85921 0.00013 -0.00047 -0.00063 -0.00115 1.85806 D1 -0.51628 0.00033 0.00485 0.01912 0.02406 -0.49222 D2 2.64457 -0.00003 0.00252 -0.00908 -0.00654 2.63803 D3 1.65671 0.00026 0.00178 0.01827 0.02010 1.67680 D4 -1.46563 -0.00010 -0.00055 -0.00993 -0.01050 -1.47613 D5 -2.63580 0.00018 -0.00128 0.01202 0.01071 -2.62509 D6 0.52505 -0.00018 -0.00361 -0.01619 -0.01990 0.50516 D7 1.21021 -0.00041 -0.00464 -0.02149 -0.02622 1.18399 D8 -2.95915 -0.00029 0.00007 -0.01706 -0.01703 -2.97618 D9 -0.94336 -0.00028 -0.00262 -0.01783 -0.02047 -0.96383 D10 -0.95883 -0.00046 -0.00408 -0.02203 -0.02613 -0.98495 D11 1.15500 -0.00034 0.00063 -0.01761 -0.01693 1.13807 D12 -3.11240 -0.00033 -0.00207 -0.01838 -0.02037 -3.13277 D13 -2.96339 0.00047 0.00009 -0.00457 -0.00454 -2.96793 D14 -0.84956 0.00059 0.00480 -0.00015 0.00465 -0.84491 D15 1.16623 0.00060 0.00211 -0.00091 0.00121 1.16744 D16 -0.02431 -0.00016 -0.00040 -0.01755 -0.01790 -0.04221 D17 3.14068 -0.00014 -0.00149 -0.01528 -0.01672 3.12396 D18 3.09767 0.00022 0.00199 0.01126 0.01320 3.11087 D19 -0.02052 0.00024 0.00089 0.01352 0.01438 -0.00615 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -3.11800 -0.00005 -0.00109 0.00177 0.00067 -3.11733 D22 3.11800 0.00005 0.00109 -0.00177 -0.00067 3.11733 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.02431 0.00016 0.00040 0.01755 0.01790 0.04221 D25 -3.09767 -0.00022 -0.00199 -0.01126 -0.01320 -3.11087 D26 -3.14068 0.00014 0.00149 0.01528 0.01672 -3.12396 D27 0.02052 -0.00024 -0.00089 -0.01352 -0.01438 0.00615 D28 0.51628 -0.00033 -0.00485 -0.01912 -0.02406 0.49222 D29 2.63580 -0.00018 0.00128 -0.01202 -0.01071 2.62509 D30 -1.65671 -0.00026 -0.00178 -0.01827 -0.02010 -1.67680 D31 -2.64457 0.00003 -0.00252 0.00908 0.00654 -2.63803 D32 -0.52505 0.00018 0.00361 0.01619 0.01990 -0.50516 D33 1.46563 0.00010 0.00055 0.00993 0.01050 1.47613 D34 -1.21021 0.00041 0.00464 0.02149 0.02622 -1.18399 D35 2.95915 0.00029 -0.00007 0.01706 0.01703 2.97618 D36 0.94336 0.00028 0.00262 0.01783 0.02047 0.96383 D37 2.96339 -0.00047 -0.00009 0.00457 0.00454 2.96793 D38 0.84956 -0.00059 -0.00480 0.00015 -0.00465 0.84491 D39 -1.16623 -0.00060 -0.00211 0.00091 -0.00121 -1.16744 D40 0.95883 0.00046 0.00408 0.02203 0.02613 0.98495 D41 -1.15500 0.00034 -0.00063 0.01761 0.01693 -1.13807 D42 3.11240 0.00033 0.00207 0.01838 0.02037 3.13277 Item Value Threshold Converged? Maximum Force 0.014142 0.000450 NO RMS Force 0.001927 0.000300 NO Maximum Displacement 0.028041 0.001800 NO RMS Displacement 0.009135 0.001200 NO Predicted change in Energy=-5.298030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030932 0.017809 0.009385 2 6 0 -0.052186 -0.007743 1.516416 3 6 0 0.991802 -0.008499 2.368724 4 6 0 2.424769 -0.032429 2.101521 5 6 0 3.090984 -0.060234 0.930315 6 6 0 2.528998 -0.024942 -0.467961 7 6 0 1.183344 0.695299 -0.644157 8 1 0 0.984672 0.791282 -1.718203 9 1 0 1.273358 1.714843 -0.252738 10 1 0 3.267393 0.456722 -1.122048 11 1 0 2.443431 -1.053465 -0.850981 12 1 0 4.176934 -0.104118 0.989327 13 1 0 3.044090 -0.050789 2.997019 14 1 0 0.736487 -0.012252 3.427313 15 1 0 -1.044744 -0.016917 1.963004 16 1 0 -0.122354 -1.010616 -0.372543 17 1 0 -0.939449 0.526975 -0.337605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507398 0.000000 3 C 2.571606 1.347716 0.000000 4 C 3.226457 2.545243 1.457863 0.000000 5 C 3.255850 3.197778 2.545243 1.347716 0.000000 6 C 2.604406 3.255850 3.226457 2.571606 1.507398 7 C 1.536417 2.586287 3.099915 3.099915 2.586287 8 H 2.148085 3.489452 4.164453 4.164453 3.489452 9 H 2.156341 2.802548 3.149801 3.149801 2.802548 10 H 3.514503 4.265773 4.192879 3.367593 2.123807 11 H 2.830252 3.595304 3.683162 3.124121 2.139824 12 H 4.322186 4.262930 3.472312 2.076584 1.088437 13 H 4.287939 3.432340 2.146725 1.088950 2.067257 14 H 3.503152 2.067257 1.088950 2.146725 3.432340 15 H 2.201284 1.088437 2.076584 3.472312 4.262930 16 H 1.100857 2.139824 3.124121 3.683162 3.595304 17 H 1.097750 2.123807 3.367593 4.192879 4.265773 6 7 8 9 10 6 C 0.000000 7 C 1.536417 0.000000 8 H 2.148085 1.096475 0.000000 9 H 2.156341 1.095802 1.756102 0.000000 10 H 1.097750 2.151408 2.382886 2.512916 0.000000 11 H 1.100857 2.165357 2.506620 3.064392 1.741566 12 H 2.201284 3.502702 4.280537 3.644462 2.366371 13 H 3.503152 4.156583 5.213789 4.100471 4.156217 14 H 4.287939 4.156583 5.213789 4.100471 5.227055 15 H 4.322186 3.502702 4.280537 3.644462 5.323195 16 H 2.830252 2.165357 2.506620 3.064392 3.768982 17 H 3.514503 2.151408 2.382886 2.512916 4.279930 11 12 13 14 15 11 H 0.000000 12 H 2.700560 0.000000 13 H 4.021598 2.305864 0.000000 14 H 4.722455 4.217689 2.347695 0.000000 15 H 4.600034 5.312398 4.217689 2.305864 0.000000 16 H 2.610363 4.600034 4.722455 4.021598 2.700560 17 H 3.768982 5.323195 5.227055 4.156217 2.366371 16 17 16 H 0.000000 17 H 1.741566 0.000000 Stoichiometry C7H10 Framework group CS[SG(CH2),X(C6H8)] Deg. of freedom 24 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 -0.081037 1.009502 1.302203 2 6 0 -0.130876 -0.467570 1.598889 3 6 0 -0.130876 -1.496896 0.728931 4 6 0 -0.130876 -1.496896 -0.728931 5 6 0 -0.130876 -0.467570 -1.598889 6 6 0 -0.081037 1.009502 -1.302203 7 6 0 0.623380 1.420162 0.000000 8 1 0 0.733721 2.511071 0.000000 9 1 0 1.637700 1.005510 0.000000 10 1 0 0.421073 1.510597 -2.139965 11 1 0 -1.104407 1.415200 -1.305181 12 1 0 -0.160785 -0.724275 -2.656199 13 1 0 -0.154993 -2.490516 -1.173847 14 1 0 -0.154993 -2.490516 1.173847 15 1 0 -0.160785 -0.724275 2.656199 16 1 0 -1.104407 1.415200 1.305181 17 1 0 0.421073 1.510597 2.139965 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3925450 3.2842603 1.7793592 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 286.4865399633 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 1.59D-03 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 Initial guess from the checkpoint file: "/scratch/webmo-5066/610417/Gau-6926.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002700 Ang= 0.31 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") 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") 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. Keep R1 ints in memory in symmetry-blocked form, NReq=46541553. 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) = -272.730830937 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001198180 -0.000902688 0.000564313 2 6 0.002171320 0.000885675 -0.000650756 3 6 -0.005491168 0.000239808 -0.000695669 4 6 0.004876363 0.000066670 -0.002628885 5 6 -0.002230160 0.000959179 0.000169980 6 6 -0.000942835 -0.000866933 0.000963544 7 6 0.000273528 0.000458262 0.001425844 8 1 -0.000136177 -0.000354880 -0.000698511 9 1 0.000052798 0.001048186 0.000189273 10 1 0.000524501 0.000705490 -0.000089168 11 1 0.000108945 -0.000942747 -0.000160309 12 1 0.000902288 -0.000319339 -0.000177823 13 1 -0.000311574 -0.000228582 0.000900738 14 1 0.000607639 -0.000243933 0.000729334 15 1 -0.000915557 -0.000288981 0.000161148 16 1 -0.000189749 -0.000937759 -0.000104612 17 1 -0.000498342 0.000722571 0.000101559 ------------------------------------------------------------------- Cartesian Forces: Max 0.005491168 RMS 0.001326134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003509491 RMS 0.000590795 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.63D-04 DEPred=-5.30D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 8.4853D-01 3.8194D-01 Trust test= 1.25D+00 RLast= 1.27D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00701 0.00755 0.01495 0.01595 0.01709 Eigenvalues --- 0.02705 0.02859 0.02868 0.03374 0.03551 Eigenvalues --- 0.04499 0.04959 0.05463 0.05864 0.08584 Eigenvalues --- 0.08881 0.10035 0.10130 0.11601 0.12835 Eigenvalues --- 0.14380 0.15996 0.15999 0.16130 0.17792 Eigenvalues --- 0.18821 0.22001 0.22079 0.28562 0.28786 Eigenvalues --- 0.31160 0.31329 0.31839 0.31904 0.31953 Eigenvalues --- 0.32061 0.32079 0.32441 0.33042 0.33079 Eigenvalues --- 0.33089 0.34712 0.40816 0.55334 0.57939 RFO step: Lambda=-1.37853771D-04 EMin= 7.00733351D-03 Quartic linear search produced a step of 0.09116. Iteration 1 RMS(Cart)= 0.00357082 RMS(Int)= 0.00002126 Iteration 2 RMS(Cart)= 0.00001888 RMS(Int)= 0.00001098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001098 ClnCor: largest displacement from symmetrization is 3.25D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84857 -0.00111 -0.00013 -0.00366 -0.00379 2.84478 R2 2.90341 -0.00023 -0.00038 -0.00099 -0.00137 2.90203 R3 2.08032 0.00093 -0.00008 0.00278 0.00269 2.08301 R4 2.07445 0.00072 -0.00057 0.00210 0.00153 2.07598 R5 2.54682 -0.00150 -0.00086 -0.00220 -0.00306 2.54376 R6 2.05685 0.00090 -0.00040 0.00263 0.00223 2.05908 R7 2.75496 0.00351 0.00326 0.00897 0.01223 2.76719 R8 2.05782 0.00057 -0.00070 0.00164 0.00094 2.05876 R9 2.54682 -0.00150 -0.00086 -0.00220 -0.00306 2.54376 R10 2.05782 0.00057 -0.00070 0.00164 0.00094 2.05876 R11 2.84857 -0.00111 -0.00013 -0.00366 -0.00379 2.84478 R12 2.05685 0.00090 -0.00040 0.00263 0.00223 2.05908 R13 2.90341 -0.00023 -0.00038 -0.00099 -0.00137 2.90203 R14 2.07445 0.00072 -0.00057 0.00210 0.00153 2.07598 R15 2.08032 0.00093 -0.00008 0.00278 0.00269 2.08301 R16 2.07204 0.00068 -0.00057 0.00192 0.00135 2.07339 R17 2.07077 0.00105 -0.00020 0.00306 0.00286 2.07363 A1 2.03072 0.00017 0.00100 -0.00135 -0.00035 2.03037 A2 1.90694 -0.00013 -0.00010 0.00096 0.00087 1.90780 A3 1.88831 -0.00028 0.00114 -0.00440 -0.00327 1.88504 A4 1.90710 0.00022 -0.00078 0.00425 0.00348 1.91058 A5 1.89137 -0.00014 -0.00027 -0.00187 -0.00216 1.88921 A6 1.82856 0.00016 -0.00120 0.00271 0.00151 1.83007 A7 2.24125 0.00006 0.00042 -0.00040 0.00000 2.24125 A8 2.00777 -0.00026 0.00027 -0.00135 -0.00111 2.00666 A9 2.03411 0.00020 -0.00068 0.00187 0.00116 2.03527 A10 2.27248 -0.00033 -0.00044 -0.00110 -0.00154 2.27094 A11 2.01879 0.00095 0.00229 0.00539 0.00768 2.02647 A12 1.99169 -0.00062 -0.00186 -0.00442 -0.00628 1.98541 A13 2.27248 -0.00033 -0.00044 -0.00110 -0.00154 2.27094 A14 1.99169 -0.00062 -0.00186 -0.00442 -0.00628 1.98541 A15 2.01879 0.00095 0.00229 0.00539 0.00768 2.02647 A16 2.24125 0.00006 0.00042 -0.00040 0.00000 2.24125 A17 2.03411 0.00020 -0.00068 0.00187 0.00116 2.03527 A18 2.00777 -0.00026 0.00027 -0.00135 -0.00111 2.00666 A19 2.03072 0.00017 0.00100 -0.00135 -0.00035 2.03037 A20 1.88831 -0.00028 0.00114 -0.00440 -0.00327 1.88504 A21 1.90694 -0.00013 -0.00010 0.00096 0.00087 1.90780 A22 1.89137 -0.00014 -0.00027 -0.00187 -0.00216 1.88921 A23 1.90710 0.00022 -0.00078 0.00425 0.00348 1.91058 A24 1.82856 0.00016 -0.00120 0.00271 0.00151 1.83007 A25 2.02273 -0.00024 0.00078 -0.00268 -0.00191 2.02083 A26 1.88816 -0.00011 0.00015 -0.00358 -0.00345 1.88471 A27 1.89996 0.00022 -0.00051 0.00426 0.00375 1.90371 A28 1.88816 -0.00011 0.00015 -0.00358 -0.00345 1.88471 A29 1.89996 0.00022 -0.00051 0.00426 0.00375 1.90371 A30 1.85806 0.00002 -0.00010 0.00153 0.00144 1.85950 D1 -0.49222 -0.00028 0.00219 -0.00733 -0.00513 -0.49735 D2 2.63803 -0.00006 -0.00060 0.00655 0.00595 2.64398 D3 1.67680 0.00004 0.00183 -0.00181 0.00003 1.67684 D4 -1.47613 0.00025 -0.00096 0.01207 0.01111 -1.46502 D5 -2.62509 0.00001 0.00098 -0.00044 0.00053 -2.62456 D6 0.50516 0.00022 -0.00181 0.01344 0.01161 0.51677 D7 1.18399 0.00042 -0.00239 0.00780 0.00541 1.18940 D8 -2.97618 0.00003 -0.00155 -0.00147 -0.00302 -2.97920 D9 -0.96383 0.00012 -0.00187 0.00067 -0.00120 -0.96503 D10 -0.98495 0.00028 -0.00238 0.00397 0.00159 -0.98337 D11 1.13807 -0.00010 -0.00154 -0.00530 -0.00684 1.13122 D12 -3.13277 -0.00001 -0.00186 -0.00317 -0.00502 -3.13780 D13 -2.96793 0.00006 -0.00041 -0.00043 -0.00084 -2.96877 D14 -0.84491 -0.00033 0.00042 -0.00970 -0.00927 -0.85418 D15 1.16744 -0.00024 0.00011 -0.00756 -0.00745 1.15998 D16 -0.04221 0.00006 -0.00163 0.00527 0.00363 -0.03858 D17 3.12396 0.00025 -0.00152 0.01193 0.01042 3.13438 D18 3.11087 -0.00015 0.00120 -0.00877 -0.00759 3.10328 D19 -0.00615 0.00003 0.00131 -0.00211 -0.00080 -0.00695 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -3.11733 0.00017 0.00006 0.00646 0.00650 -3.11082 D22 3.11733 -0.00017 -0.00006 -0.00646 -0.00650 3.11082 D23 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D24 0.04221 -0.00006 0.00163 -0.00527 -0.00363 0.03858 D25 -3.11087 0.00015 -0.00120 0.00877 0.00759 -3.10328 D26 -3.12396 -0.00025 0.00152 -0.01193 -0.01042 -3.13438 D27 0.00615 -0.00003 -0.00131 0.00211 0.00080 0.00695 D28 0.49222 0.00028 -0.00219 0.00733 0.00513 0.49735 D29 2.62509 -0.00001 -0.00098 0.00044 -0.00053 2.62456 D30 -1.67680 -0.00004 -0.00183 0.00181 -0.00003 -1.67684 D31 -2.63803 0.00006 0.00060 -0.00655 -0.00595 -2.64398 D32 -0.50516 -0.00022 0.00181 -0.01344 -0.01161 -0.51677 D33 1.47613 -0.00025 0.00096 -0.01207 -0.01111 1.46502 D34 -1.18399 -0.00042 0.00239 -0.00780 -0.00541 -1.18940 D35 2.97618 -0.00003 0.00155 0.00147 0.00302 2.97920 D36 0.96383 -0.00012 0.00187 -0.00067 0.00120 0.96503 D37 2.96793 -0.00006 0.00041 0.00043 0.00084 2.96877 D38 0.84491 0.00033 -0.00042 0.00970 0.00927 0.85418 D39 -1.16744 0.00024 -0.00011 0.00756 0.00745 -1.15998 D40 0.98495 -0.00028 0.00238 -0.00397 -0.00159 0.98337 D41 -1.13807 0.00010 0.00154 0.00530 0.00684 -1.13122 D42 3.13277 0.00001 0.00186 0.00317 0.00502 3.13780 Item Value Threshold Converged? Maximum Force 0.003509 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.011533 0.001800 NO RMS Displacement 0.003572 0.001200 NO Predicted change in Energy=-7.381346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029355 0.017686 0.010242 2 6 0 -0.052954 -0.004097 1.515294 3 6 0 0.988465 -0.005216 2.368186 4 6 0 2.427793 -0.029252 2.099797 5 6 0 3.091413 -0.056608 0.928969 6 6 0 2.527833 -0.025019 -0.466593 7 6 0 1.183723 0.696686 -0.642248 8 1 0 0.984683 0.785179 -1.717598 9 1 0 1.272872 1.719823 -0.255792 10 1 0 3.266214 0.459284 -1.120105 11 1 0 2.444375 -1.055327 -0.849380 12 1 0 4.178367 -0.108058 0.985090 13 1 0 3.041628 -0.054423 2.999501 14 1 0 0.739560 -0.015979 3.428764 15 1 0 -1.047733 -0.020782 1.959592 16 1 0 -0.122717 -1.012457 -0.370699 17 1 0 -0.937567 0.529487 -0.336233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505395 0.000000 3 C 2.568343 1.346098 0.000000 4 C 3.225836 2.548800 1.464335 0.000000 5 C 3.254039 3.198996 2.548800 1.346098 0.000000 6 C 2.601616 3.254039 3.225836 2.568343 1.505395 7 C 1.535690 2.583690 3.097339 3.097339 2.583690 8 H 2.145401 3.485862 4.161535 4.161535 3.485862 9 H 2.159592 2.804721 3.153079 3.153079 2.804721 10 H 3.511904 4.263441 4.191907 3.362943 2.120237 11 H 2.830131 3.596306 3.684446 3.122619 2.139772 12 H 4.321003 4.265677 3.478363 2.076846 1.089617 13 H 4.286234 3.432468 2.148594 1.089446 2.071132 14 H 3.504091 2.071132 1.089446 2.148594 3.432468 15 H 2.199669 1.089617 2.076846 3.478363 4.265677 16 H 1.102282 2.139772 3.122619 3.684446 3.596306 17 H 1.098560 2.120237 3.362943 4.191907 4.263441 6 7 8 9 10 6 C 0.000000 7 C 1.535690 0.000000 8 H 2.145401 1.097190 0.000000 9 H 2.159592 1.097317 1.758831 0.000000 10 H 1.098560 2.149762 2.380881 2.511854 0.000000 11 H 1.102282 2.168339 2.504389 3.070215 1.744351 12 H 2.199669 3.501961 4.278085 3.650046 2.363418 13 H 3.504091 4.156719 5.214113 4.107722 4.157582 14 H 4.286234 4.156719 5.214113 4.107722 5.225138 15 H 4.321003 3.501961 4.278085 3.650046 5.322137 16 H 2.830131 2.168339 2.504389 3.070215 3.769945 17 H 3.511904 2.149762 2.380881 2.511854 4.276817 11 12 13 14 15 11 H 0.000000 12 H 2.696169 0.000000 13 H 4.021493 2.313634 0.000000 14 H 4.721139 4.219646 2.342063 0.000000 15 H 4.599502 5.316896 4.219646 2.313634 0.000000 16 H 2.611691 4.599502 4.721139 4.021493 2.696169 17 H 3.769945 5.322137 5.225138 4.157582 2.363418 16 17 16 H 0.000000 17 H 1.744351 0.000000 Stoichiometry C7H10 Framework group CS[SG(CH2),X(C6H8)] Deg. of freedom 24 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 -0.082985 1.008305 1.300808 2 6 0 -0.128475 -0.466459 1.599498 3 6 0 -0.128475 -1.495885 0.732167 4 6 0 -0.128475 -1.495885 -0.732167 5 6 0 -0.128475 -0.466459 -1.599498 6 6 0 -0.082985 1.008305 -1.300808 7 6 0 0.622746 1.418409 -0.000000 8 1 0 0.725182 2.510806 -0.000000 9 1 0 1.640887 1.009150 -0.000000 10 1 0 0.421557 1.509001 -2.138409 11 1 0 -1.108274 1.413005 -1.305846 12 1 0 -0.165787 -0.720423 -2.658448 13 1 0 -0.159151 -2.492554 -1.171032 14 1 0 -0.159151 -2.492554 1.171032 15 1 0 -0.165787 -0.720423 2.658448 16 1 0 -1.108274 1.413005 1.305846 17 1 0 0.421557 1.509001 2.138409 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3978297 3.2819498 1.7805639 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 286.5138266605 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 1.59D-03 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 Initial guess from the checkpoint file: "/scratch/webmo-5066/610417/Gau-6926.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000463 Ang= -0.05 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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=46541553. 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) = -272.730908084 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114556 -0.000178538 -0.000129579 2 6 0.000470845 -0.000046298 0.000258956 3 6 -0.000490032 -0.000014184 -0.000275508 4 6 0.000357119 -0.000028331 -0.000433475 5 6 -0.000347147 -0.000032638 0.000411486 6 6 -0.000159247 -0.000173965 -0.000078523 7 6 0.000024874 0.000028456 0.000130846 8 1 -0.000055016 0.000075260 -0.000301783 9 1 0.000001974 -0.000085105 0.000018207 10 1 0.000208375 0.000215284 -0.000130448 11 1 -0.000000263 0.000025572 0.000115559 12 1 0.000207758 -0.000077807 -0.000061411 13 1 0.000013940 0.000058131 0.000203493 14 1 0.000062200 0.000057325 0.000194494 15 1 -0.000218325 -0.000070692 0.000018040 16 1 0.000042707 0.000024854 0.000107546 17 1 -0.000234318 0.000222677 -0.000047900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490032 RMS 0.000193080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312747 RMS 0.000095522 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.71D-05 DEPred=-7.38D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3961D-01 Trust test= 1.05D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00700 0.00755 0.01471 0.01595 0.01729 Eigenvalues --- 0.02704 0.02860 0.02915 0.03384 0.03560 Eigenvalues --- 0.04597 0.04962 0.05456 0.05927 0.08566 Eigenvalues --- 0.08869 0.10032 0.10130 0.11608 0.12828 Eigenvalues --- 0.13651 0.15994 0.16000 0.16169 0.17713 Eigenvalues --- 0.18790 0.22001 0.22078 0.28781 0.28833 Eigenvalues --- 0.31162 0.31774 0.31884 0.31904 0.31934 Eigenvalues --- 0.32061 0.32067 0.32917 0.33005 0.33079 Eigenvalues --- 0.33089 0.33524 0.38382 0.55334 0.57146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.40309397D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03690 -0.03690 Iteration 1 RMS(Cart)= 0.00095164 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 9.11D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84478 0.00016 -0.00014 0.00054 0.00040 2.84518 R2 2.90203 0.00007 -0.00005 0.00030 0.00025 2.90228 R3 2.08301 -0.00006 0.00010 -0.00025 -0.00015 2.08286 R4 2.07598 0.00031 0.00006 0.00097 0.00102 2.07700 R5 2.54376 -0.00024 -0.00011 -0.00048 -0.00059 2.54316 R6 2.05908 0.00021 0.00008 0.00060 0.00069 2.05976 R7 2.76719 0.00022 0.00045 0.00063 0.00108 2.76827 R8 2.05876 0.00017 0.00003 0.00049 0.00053 2.05928 R9 2.54376 -0.00024 -0.00011 -0.00048 -0.00059 2.54316 R10 2.05876 0.00017 0.00003 0.00049 0.00053 2.05928 R11 2.84478 0.00016 -0.00014 0.00054 0.00040 2.84518 R12 2.05908 0.00021 0.00008 0.00060 0.00069 2.05976 R13 2.90203 0.00007 -0.00005 0.00030 0.00025 2.90228 R14 2.07598 0.00031 0.00006 0.00097 0.00102 2.07700 R15 2.08301 -0.00006 0.00010 -0.00025 -0.00015 2.08286 R16 2.07339 0.00031 0.00005 0.00096 0.00101 2.07440 R17 2.07363 -0.00007 0.00011 -0.00029 -0.00019 2.07344 A1 2.03037 0.00001 -0.00001 0.00018 0.00017 2.03054 A2 1.90780 -0.00006 0.00003 -0.00066 -0.00063 1.90718 A3 1.88504 -0.00001 -0.00012 -0.00025 -0.00037 1.88467 A4 1.91058 0.00003 0.00013 0.00011 0.00023 1.91081 A5 1.88921 -0.00001 -0.00008 -0.00008 -0.00016 1.88905 A6 1.83007 0.00005 0.00006 0.00078 0.00083 1.83090 A7 2.24125 0.00003 0.00000 0.00027 0.00026 2.24152 A8 2.00666 -0.00009 -0.00004 -0.00059 -0.00063 2.00604 A9 2.03527 0.00006 0.00004 0.00032 0.00036 2.03563 A10 2.27094 -0.00000 -0.00006 -0.00009 -0.00014 2.27080 A11 2.02647 0.00011 0.00028 0.00083 0.00112 2.02758 A12 1.98541 -0.00011 -0.00023 -0.00074 -0.00097 1.98443 A13 2.27094 -0.00000 -0.00006 -0.00009 -0.00014 2.27080 A14 1.98541 -0.00011 -0.00023 -0.00074 -0.00097 1.98443 A15 2.02647 0.00011 0.00028 0.00083 0.00112 2.02758 A16 2.24125 0.00003 0.00000 0.00027 0.00026 2.24152 A17 2.03527 0.00006 0.00004 0.00032 0.00036 2.03563 A18 2.00666 -0.00009 -0.00004 -0.00059 -0.00063 2.00604 A19 2.03037 0.00001 -0.00001 0.00018 0.00017 2.03054 A20 1.88504 -0.00001 -0.00012 -0.00025 -0.00037 1.88467 A21 1.90780 -0.00006 0.00003 -0.00066 -0.00063 1.90718 A22 1.88921 -0.00001 -0.00008 -0.00008 -0.00016 1.88905 A23 1.91058 0.00003 0.00013 0.00011 0.00023 1.91081 A24 1.83007 0.00005 0.00006 0.00078 0.00083 1.83090 A25 2.02083 -0.00007 -0.00007 0.00014 0.00007 2.02089 A26 1.88471 0.00004 -0.00013 0.00069 0.00057 1.88528 A27 1.90371 -0.00000 0.00014 -0.00073 -0.00059 1.90312 A28 1.88471 0.00004 -0.00013 0.00069 0.00057 1.88528 A29 1.90371 -0.00000 0.00014 -0.00073 -0.00059 1.90312 A30 1.85950 -0.00001 0.00005 -0.00005 -0.00000 1.85950 D1 -0.49735 0.00001 -0.00019 0.00182 0.00163 -0.49572 D2 2.64398 0.00001 0.00022 0.00138 0.00160 2.64558 D3 1.67684 0.00001 0.00000 0.00154 0.00155 1.67838 D4 -1.46502 0.00000 0.00041 0.00110 0.00151 -1.46350 D5 -2.62456 0.00003 0.00002 0.00199 0.00201 -2.62255 D6 0.51677 0.00003 0.00043 0.00155 0.00198 0.51875 D7 1.18940 -0.00005 0.00020 -0.00093 -0.00073 1.18867 D8 -2.97920 -0.00000 -0.00011 0.00060 0.00048 -2.97871 D9 -0.96503 0.00001 -0.00004 0.00052 0.00048 -0.96455 D10 -0.98337 0.00000 0.00006 -0.00026 -0.00021 -0.98357 D11 1.13122 0.00005 -0.00025 0.00126 0.00101 1.13223 D12 -3.13780 0.00006 -0.00019 0.00119 0.00100 -3.13679 D13 -2.96877 -0.00006 -0.00003 -0.00119 -0.00123 -2.97000 D14 -0.85418 -0.00002 -0.00034 0.00033 -0.00001 -0.85420 D15 1.15998 -0.00001 -0.00028 0.00026 -0.00002 1.15997 D16 -0.03858 -0.00004 0.00013 -0.00193 -0.00180 -0.04038 D17 3.13438 -0.00005 0.00038 -0.00216 -0.00178 3.13260 D18 3.10328 -0.00004 -0.00028 -0.00149 -0.00177 3.10151 D19 -0.00695 -0.00005 -0.00003 -0.00172 -0.00174 -0.00869 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -3.11082 -0.00001 0.00024 -0.00025 -0.00001 -3.11083 D22 3.11082 0.00001 -0.00024 0.00025 0.00001 3.11083 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.03858 0.00004 -0.00013 0.00193 0.00180 0.04038 D25 -3.10328 0.00004 0.00028 0.00149 0.00177 -3.10151 D26 -3.13438 0.00005 -0.00038 0.00216 0.00178 -3.13260 D27 0.00695 0.00005 0.00003 0.00172 0.00174 0.00869 D28 0.49735 -0.00001 0.00019 -0.00182 -0.00163 0.49572 D29 2.62456 -0.00003 -0.00002 -0.00199 -0.00201 2.62255 D30 -1.67684 -0.00001 -0.00000 -0.00154 -0.00155 -1.67838 D31 -2.64398 -0.00001 -0.00022 -0.00138 -0.00160 -2.64558 D32 -0.51677 -0.00003 -0.00043 -0.00155 -0.00198 -0.51875 D33 1.46502 -0.00000 -0.00041 -0.00110 -0.00151 1.46350 D34 -1.18940 0.00005 -0.00020 0.00093 0.00073 -1.18867 D35 2.97920 0.00000 0.00011 -0.00060 -0.00048 2.97871 D36 0.96503 -0.00001 0.00004 -0.00052 -0.00048 0.96455 D37 2.96877 0.00006 0.00003 0.00119 0.00123 2.97000 D38 0.85418 0.00002 0.00034 -0.00033 0.00001 0.85420 D39 -1.15998 0.00001 0.00028 -0.00026 0.00002 -1.15997 D40 0.98337 -0.00000 -0.00006 0.00026 0.00021 0.98357 D41 -1.13122 -0.00005 0.00025 -0.00126 -0.00101 -1.13223 D42 3.13780 -0.00006 0.00019 -0.00119 -0.00100 3.13679 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.004033 0.001800 NO RMS Displacement 0.000952 0.001200 YES Predicted change in Energy=-2.201785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029529 0.017618 0.010068 2 6 0 -0.052894 -0.004756 1.515327 3 6 0 0.988174 -0.004804 2.368153 4 6 0 2.428064 -0.028850 2.099659 5 6 0 3.091348 -0.057265 0.929026 6 6 0 2.527930 -0.025091 -0.466817 7 6 0 1.183648 0.696529 -0.642639 8 1 0 0.984545 0.786185 -1.718428 9 1 0 1.272973 1.719167 -0.255187 10 1 0 3.266809 0.460261 -1.119899 11 1 0 2.444856 -1.055402 -0.849447 12 1 0 4.178621 -0.110192 0.984645 13 1 0 3.041200 -0.052980 3.000205 14 1 0 0.740259 -0.014555 3.429258 15 1 0 -1.048199 -0.022905 1.959281 16 1 0 -0.123192 -1.012516 -0.370588 17 1 0 -0.938016 0.530482 -0.335832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505607 0.000000 3 C 2.568421 1.345784 0.000000 4 C 3.226192 2.548956 1.464906 0.000000 5 C 3.254222 3.198869 2.548956 1.345784 0.000000 6 C 2.601891 3.254222 3.226192 2.568421 1.505607 7 C 1.535820 2.584116 3.097571 3.097571 2.584116 8 H 2.146331 3.486981 4.162430 4.162430 3.486981 9 H 2.159199 2.804382 3.152000 3.152000 2.804382 10 H 3.512635 4.263929 4.192251 3.362778 2.120545 11 H 2.830674 3.596494 3.684919 3.122710 2.139439 12 H 4.321418 4.265965 3.479102 2.077094 1.089980 13 H 4.286640 3.432288 2.148656 1.089725 2.071791 14 H 3.504921 2.071791 1.089725 2.148656 3.432288 15 H 2.199719 1.089980 2.077094 3.479102 4.265965 16 H 1.102202 2.139439 3.122710 3.684919 3.596494 17 H 1.099102 2.120545 3.362778 4.192251 4.263929 6 7 8 9 10 6 C 0.000000 7 C 1.535820 0.000000 8 H 2.146331 1.097726 0.000000 9 H 2.159199 1.097217 1.759181 0.000000 10 H 1.099102 2.150154 2.381847 2.511564 0.000000 11 H 1.102202 2.168566 2.505809 3.069965 1.745276 12 H 2.199719 3.502672 4.279277 3.650551 2.363455 13 H 3.504921 4.157232 5.215317 4.106667 4.158073 14 H 4.286640 4.157232 5.215317 4.106667 5.225297 15 H 4.321418 3.502672 4.279277 3.650551 5.322978 16 H 2.830674 2.168566 2.505809 3.069965 3.771293 17 H 3.512635 2.150154 2.381847 2.511564 4.277879 11 12 13 14 15 11 H 0.000000 12 H 2.695043 0.000000 13 H 4.022475 2.315056 0.000000 14 H 4.721899 4.219906 2.340917 0.000000 15 H 4.599612 5.317629 4.219906 2.315056 0.000000 16 H 2.612664 4.599612 4.721899 4.022475 2.695043 17 H 3.771293 5.322978 5.225297 4.158073 2.363455 16 17 16 H 0.000000 17 H 1.745276 0.000000 Stoichiometry C7H10 Framework group CS[SG(CH2),X(C6H8)] Deg. of freedom 24 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 -0.081932 1.008507 1.300946 2 6 0 -0.129541 -0.466447 1.599434 3 6 0 -0.129541 -1.495757 0.732453 4 6 0 -0.129541 -1.495757 -0.732453 5 6 0 -0.129541 -0.466447 -1.599434 6 6 0 -0.081932 1.008507 -1.300946 7 6 0 0.624139 1.418077 -0.000000 8 1 0 0.728876 2.510795 -0.000000 9 1 0 1.641343 1.006759 -0.000000 10 1 0 0.424176 1.508152 -2.138940 11 1 0 -1.106803 1.414044 -1.306332 12 1 0 -0.168581 -0.719916 -2.658814 13 1 0 -0.160231 -2.493108 -1.170458 14 1 0 -0.160231 -2.493108 1.170458 15 1 0 -0.168581 -0.719916 2.658814 16 1 0 -1.106803 1.414044 1.306332 17 1 0 0.424176 1.508152 2.138940 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3972277 3.2813899 1.7802861 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 286.4881673774 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 1.59D-03 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 Initial guess from the checkpoint file: "/scratch/webmo-5066/610417/Gau-6926.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000486 Ang= 0.06 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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=46541553. 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) = -272.730910333 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034513 -0.000045961 -0.000143155 2 6 0.000014856 0.000004507 0.000119713 3 6 0.000043457 0.000032203 -0.000004480 4 6 -0.000041089 0.000033615 0.000011285 5 6 0.000029429 0.000004263 0.000116996 6 6 -0.000020887 -0.000046189 -0.000145696 7 6 0.000003600 0.000019286 0.000017580 8 1 0.000007694 -0.000005133 0.000041719 9 1 -0.000000623 0.000002483 -0.000003563 10 1 -0.000021477 0.000003509 0.000039582 11 1 0.000019610 0.000020428 0.000013417 12 1 -0.000023022 -0.000017507 -0.000036665 13 1 -0.000002462 -0.000005528 -0.000016612 14 1 -0.000003868 -0.000005504 -0.000016350 15 1 0.000007687 -0.000018020 -0.000042391 16 1 -0.000012788 0.000020969 0.000019458 17 1 0.000034398 0.000002576 0.000029163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145696 RMS 0.000043431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064087 RMS 0.000018291 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.25D-06 DEPred=-2.20D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.31D-03 DXNew= 8.4853D-01 2.7924D-02 Trust test= 1.02D+00 RLast= 9.31D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00696 0.00755 0.01312 0.01596 0.01709 Eigenvalues --- 0.02704 0.02860 0.02936 0.03382 0.03560 Eigenvalues --- 0.04647 0.04943 0.05456 0.05960 0.08569 Eigenvalues --- 0.08868 0.10033 0.10058 0.11613 0.12828 Eigenvalues --- 0.13781 0.15959 0.15994 0.16000 0.18004 Eigenvalues --- 0.18798 0.22001 0.22014 0.28777 0.28781 Eigenvalues --- 0.31162 0.31439 0.31843 0.31904 0.32019 Eigenvalues --- 0.32061 0.32544 0.32765 0.32994 0.33079 Eigenvalues --- 0.33089 0.35312 0.39031 0.55332 0.57255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.74852171D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23757 -0.21147 -0.02610 Iteration 1 RMS(Cart)= 0.00030617 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 9.42D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84518 0.00006 -0.00000 0.00022 0.00022 2.84540 R2 2.90228 -0.00001 0.00002 -0.00006 -0.00004 2.90224 R3 2.08286 -0.00003 0.00003 -0.00012 -0.00009 2.08277 R4 2.07700 -0.00004 0.00028 -0.00034 -0.00005 2.07695 R5 2.54316 -0.00001 -0.00022 0.00017 -0.00005 2.54312 R6 2.05976 -0.00002 0.00022 -0.00025 -0.00003 2.05973 R7 2.76827 -0.00005 0.00058 -0.00062 -0.00004 2.76823 R8 2.05928 -0.00002 0.00015 -0.00016 -0.00001 2.05927 R9 2.54316 -0.00001 -0.00022 0.00017 -0.00005 2.54312 R10 2.05928 -0.00002 0.00015 -0.00016 -0.00001 2.05927 R11 2.84518 0.00006 -0.00000 0.00022 0.00022 2.84540 R12 2.05976 -0.00002 0.00022 -0.00025 -0.00003 2.05973 R13 2.90228 -0.00001 0.00002 -0.00006 -0.00004 2.90224 R14 2.07700 -0.00004 0.00028 -0.00034 -0.00005 2.07695 R15 2.08286 -0.00003 0.00003 -0.00012 -0.00009 2.08277 R16 2.07440 -0.00004 0.00028 -0.00035 -0.00007 2.07433 R17 2.07344 0.00000 0.00003 -0.00003 -0.00000 2.07344 A1 2.03054 -0.00002 0.00003 -0.00021 -0.00018 2.03036 A2 1.90718 0.00000 -0.00013 0.00018 0.00005 1.90723 A3 1.88467 -0.00001 -0.00017 -0.00006 -0.00023 1.88444 A4 1.91081 0.00002 0.00015 0.00015 0.00030 1.91111 A5 1.88905 0.00001 -0.00009 0.00001 -0.00009 1.88896 A6 1.83090 0.00000 0.00024 -0.00006 0.00017 1.83107 A7 2.24152 0.00002 0.00006 -0.00000 0.00006 2.24158 A8 2.00604 -0.00004 -0.00018 -0.00010 -0.00028 2.00576 A9 2.03563 0.00003 0.00012 0.00010 0.00022 2.03585 A10 2.27080 -0.00000 -0.00007 0.00005 -0.00003 2.27077 A11 2.02758 -0.00001 0.00047 -0.00045 0.00001 2.02760 A12 1.98443 0.00001 -0.00040 0.00040 0.00000 1.98443 A13 2.27080 -0.00000 -0.00007 0.00005 -0.00003 2.27077 A14 1.98443 0.00001 -0.00040 0.00040 0.00000 1.98443 A15 2.02758 -0.00001 0.00047 -0.00045 0.00001 2.02760 A16 2.24152 0.00002 0.00006 -0.00000 0.00006 2.24158 A17 2.03563 0.00003 0.00012 0.00010 0.00022 2.03585 A18 2.00604 -0.00004 -0.00018 -0.00010 -0.00028 2.00576 A19 2.03054 -0.00002 0.00003 -0.00021 -0.00018 2.03036 A20 1.88467 -0.00001 -0.00017 -0.00006 -0.00023 1.88444 A21 1.90718 0.00000 -0.00013 0.00018 0.00005 1.90723 A22 1.88905 0.00001 -0.00009 0.00001 -0.00009 1.88896 A23 1.91081 0.00002 0.00015 0.00015 0.00030 1.91111 A24 1.83090 0.00000 0.00024 -0.00006 0.00017 1.83107 A25 2.02089 -0.00000 -0.00003 0.00006 0.00003 2.02092 A26 1.88528 -0.00000 0.00004 -0.00005 -0.00000 1.88528 A27 1.90312 0.00000 -0.00004 0.00003 -0.00001 1.90311 A28 1.88528 -0.00000 0.00004 -0.00005 -0.00000 1.88528 A29 1.90312 0.00000 -0.00004 0.00003 -0.00001 1.90311 A30 1.85950 -0.00000 0.00004 -0.00005 -0.00002 1.85948 D1 -0.49572 0.00000 0.00025 0.00018 0.00044 -0.49528 D2 2.64558 0.00000 0.00053 -0.00001 0.00053 2.64611 D3 1.67838 0.00001 0.00037 0.00038 0.00075 1.67913 D4 -1.46350 0.00001 0.00065 0.00019 0.00084 -1.46267 D5 -2.62255 0.00001 0.00049 0.00036 0.00086 -2.62169 D6 0.51875 0.00001 0.00077 0.00017 0.00095 0.51970 D7 1.18867 0.00001 -0.00003 0.00025 0.00022 1.18888 D8 -2.97871 0.00001 0.00004 0.00020 0.00023 -2.97848 D9 -0.96455 0.00001 0.00008 0.00013 0.00021 -0.96434 D10 -0.98357 0.00001 -0.00001 0.00004 0.00003 -0.98354 D11 1.13223 0.00000 0.00006 -0.00001 0.00005 1.13228 D12 -3.13679 0.00000 0.00011 -0.00008 0.00003 -3.13677 D13 -2.97000 -0.00001 -0.00031 0.00003 -0.00028 -2.97028 D14 -0.85420 -0.00001 -0.00025 -0.00002 -0.00026 -0.85446 D15 1.15997 -0.00001 -0.00020 -0.00009 -0.00029 1.15968 D16 -0.04038 -0.00001 -0.00033 -0.00026 -0.00060 -0.04097 D17 3.13260 0.00000 -0.00015 0.00007 -0.00008 3.13252 D18 3.10151 -0.00001 -0.00062 -0.00007 -0.00069 3.10082 D19 -0.00869 0.00000 -0.00044 0.00026 -0.00018 -0.00887 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -3.11083 0.00001 0.00017 0.00033 0.00050 -3.11033 D22 3.11083 -0.00001 -0.00017 -0.00033 -0.00050 3.11033 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 0.04038 0.00001 0.00033 0.00026 0.00060 0.04097 D25 -3.10151 0.00001 0.00062 0.00007 0.00069 -3.10082 D26 -3.13260 -0.00000 0.00015 -0.00007 0.00008 -3.13252 D27 0.00869 -0.00000 0.00044 -0.00026 0.00018 0.00887 D28 0.49572 -0.00000 -0.00025 -0.00018 -0.00044 0.49528 D29 2.62255 -0.00001 -0.00049 -0.00036 -0.00086 2.62169 D30 -1.67838 -0.00001 -0.00037 -0.00038 -0.00075 -1.67913 D31 -2.64558 -0.00000 -0.00053 0.00001 -0.00053 -2.64611 D32 -0.51875 -0.00001 -0.00077 -0.00017 -0.00095 -0.51970 D33 1.46350 -0.00001 -0.00065 -0.00019 -0.00084 1.46267 D34 -1.18867 -0.00001 0.00003 -0.00025 -0.00022 -1.18888 D35 2.97871 -0.00001 -0.00004 -0.00020 -0.00023 2.97848 D36 0.96455 -0.00001 -0.00008 -0.00013 -0.00021 0.96434 D37 2.97000 0.00001 0.00031 -0.00003 0.00028 2.97028 D38 0.85420 0.00001 0.00025 0.00002 0.00026 0.85446 D39 -1.15997 0.00001 0.00020 0.00009 0.00029 -1.15968 D40 0.98357 -0.00001 0.00001 -0.00004 -0.00003 0.98354 D41 -1.13223 -0.00000 -0.00006 0.00001 -0.00005 -1.13228 D42 3.13679 -0.00000 -0.00011 0.00008 -0.00003 3.13677 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001261 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-1.369056D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5056 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.5358 -DE/DX = 0.0 ! ! R3 R(1,16) 1.1022 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3458 -DE/DX = 0.0 ! ! R6 R(2,15) 1.09 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4649 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3458 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0897 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5056 -DE/DX = 0.0001 ! ! R12 R(5,12) 1.09 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5358 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0991 -DE/DX = 0.0 ! ! R15 R(6,11) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0977 -DE/DX = 0.0 ! ! R17 R(7,9) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.3414 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.2731 -DE/DX = 0.0 ! ! A3 A(2,1,17) 107.9837 -DE/DX = 0.0 ! ! A4 A(7,1,16) 109.4813 -DE/DX = 0.0 ! ! A5 A(7,1,17) 108.2346 -DE/DX = 0.0 ! ! A6 A(16,1,17) 104.9029 -DE/DX = 0.0 ! ! A7 A(1,2,3) 128.4295 -DE/DX = 0.0 ! ! A8 A(1,2,15) 114.9375 -DE/DX = 0.0 ! ! A9 A(3,2,15) 116.633 -DE/DX = 0.0 ! ! A10 A(2,3,4) 130.1072 -DE/DX = 0.0 ! ! A11 A(2,3,14) 116.172 -DE/DX = 0.0 ! ! A12 A(4,3,14) 113.6996 -DE/DX = 0.0 ! ! A13 A(3,4,5) 130.1072 -DE/DX = 0.0 ! ! A14 A(3,4,13) 113.6996 -DE/DX = 0.0 ! ! A15 A(5,4,13) 116.172 -DE/DX = 0.0 ! ! A16 A(4,5,6) 128.4295 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.633 -DE/DX = 0.0 ! ! A18 A(6,5,12) 114.9375 -DE/DX = 0.0 ! ! A19 A(5,6,7) 116.3414 -DE/DX = 0.0 ! ! A20 A(5,6,10) 107.9837 -DE/DX = 0.0 ! ! A21 A(5,6,11) 109.2731 -DE/DX = 0.0 ! ! A22 A(7,6,10) 108.2346 -DE/DX = 0.0 ! ! A23 A(7,6,11) 109.4813 -DE/DX = 0.0 ! ! A24 A(10,6,11) 104.9029 -DE/DX = 0.0 ! ! A25 A(1,7,6) 115.7886 -DE/DX = 0.0 ! ! A26 A(1,7,8) 108.0186 -DE/DX = 0.0 ! ! A27 A(1,7,9) 109.0407 -DE/DX = 0.0 ! ! A28 A(6,7,8) 108.0186 -DE/DX = 0.0 ! ! A29 A(6,7,9) 109.0407 -DE/DX = 0.0 ! ! A30 A(8,7,9) 106.5414 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -28.4026 -DE/DX = 0.0 ! ! D2 D(7,1,2,15) 151.5806 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 96.1641 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -83.8526 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -150.2609 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 29.7223 -DE/DX = 0.0 ! ! D7 D(2,1,7,6) 68.1057 -DE/DX = 0.0 ! ! D8 D(2,1,7,8) -170.6677 -DE/DX = 0.0 ! ! D9 D(2,1,7,9) -55.2648 -DE/DX = 0.0 ! ! D10 D(16,1,7,6) -56.3546 -DE/DX = 0.0 ! ! D11 D(16,1,7,8) 64.872 -DE/DX = 0.0 ! ! D12 D(16,1,7,9) -179.725 -DE/DX = 0.0 ! ! D13 D(17,1,7,6) -170.1685 -DE/DX = 0.0 ! ! D14 D(17,1,7,8) -48.9418 -DE/DX = 0.0 ! ! D15 D(17,1,7,9) 66.4611 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -2.3134 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) 179.4849 -DE/DX = 0.0 ! ! D18 D(15,2,3,4) 177.7037 -DE/DX = 0.0 ! ! D19 D(15,2,3,14) -0.4981 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -178.2375 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 178.2375 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 2.3134 -DE/DX = 0.0 ! ! D25 D(3,4,5,12) -177.7037 -DE/DX = 0.0 ! ! D26 D(13,4,5,6) -179.4849 -DE/DX = 0.0 ! ! D27 D(13,4,5,12) 0.4981 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 28.4026 -DE/DX = 0.0 ! ! D29 D(4,5,6,10) 150.2609 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) -96.1641 -DE/DX = 0.0 ! ! D31 D(12,5,6,7) -151.5806 -DE/DX = 0.0 ! ! D32 D(12,5,6,10) -29.7223 -DE/DX = 0.0 ! ! D33 D(12,5,6,11) 83.8526 -DE/DX = 0.0 ! ! D34 D(5,6,7,1) -68.1057 -DE/DX = 0.0 ! ! D35 D(5,6,7,8) 170.6677 -DE/DX = 0.0 ! ! D36 D(5,6,7,9) 55.2648 -DE/DX = 0.0 ! ! D37 D(10,6,7,1) 170.1685 -DE/DX = 0.0 ! ! D38 D(10,6,7,8) 48.9418 -DE/DX = 0.0 ! ! D39 D(10,6,7,9) -66.4611 -DE/DX = 0.0 ! ! D40 D(11,6,7,1) 56.3546 -DE/DX = 0.0 ! ! D41 D(11,6,7,8) -64.872 -DE/DX = 0.0 ! ! D42 D(11,6,7,9) 179.725 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029529 0.017618 0.010068 2 6 0 -0.052894 -0.004756 1.515327 3 6 0 0.988174 -0.004804 2.368153 4 6 0 2.428064 -0.028850 2.099659 5 6 0 3.091348 -0.057265 0.929026 6 6 0 2.527930 -0.025091 -0.466817 7 6 0 1.183648 0.696529 -0.642639 8 1 0 0.984545 0.786185 -1.718428 9 1 0 1.272973 1.719167 -0.255187 10 1 0 3.266809 0.460261 -1.119899 11 1 0 2.444856 -1.055402 -0.849447 12 1 0 4.178621 -0.110192 0.984645 13 1 0 3.041200 -0.052980 3.000205 14 1 0 0.740259 -0.014555 3.429258 15 1 0 -1.048199 -0.022905 1.959281 16 1 0 -0.123192 -1.012516 -0.370588 17 1 0 -0.938016 0.530482 -0.335832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505607 0.000000 3 C 2.568421 1.345784 0.000000 4 C 3.226192 2.548956 1.464906 0.000000 5 C 3.254222 3.198869 2.548956 1.345784 0.000000 6 C 2.601891 3.254222 3.226192 2.568421 1.505607 7 C 1.535820 2.584116 3.097571 3.097571 2.584116 8 H 2.146331 3.486981 4.162430 4.162430 3.486981 9 H 2.159199 2.804382 3.152000 3.152000 2.804382 10 H 3.512635 4.263929 4.192251 3.362778 2.120545 11 H 2.830674 3.596494 3.684919 3.122710 2.139439 12 H 4.321418 4.265965 3.479102 2.077094 1.089980 13 H 4.286640 3.432288 2.148656 1.089725 2.071791 14 H 3.504921 2.071791 1.089725 2.148656 3.432288 15 H 2.199719 1.089980 2.077094 3.479102 4.265965 16 H 1.102202 2.139439 3.122710 3.684919 3.596494 17 H 1.099102 2.120545 3.362778 4.192251 4.263929 6 7 8 9 10 6 C 0.000000 7 C 1.535820 0.000000 8 H 2.146331 1.097726 0.000000 9 H 2.159199 1.097217 1.759181 0.000000 10 H 1.099102 2.150154 2.381847 2.511564 0.000000 11 H 1.102202 2.168566 2.505809 3.069965 1.745276 12 H 2.199719 3.502672 4.279277 3.650551 2.363455 13 H 3.504921 4.157232 5.215317 4.106667 4.158073 14 H 4.286640 4.157232 5.215317 4.106667 5.225297 15 H 4.321418 3.502672 4.279277 3.650551 5.322978 16 H 2.830674 2.168566 2.505809 3.069965 3.771293 17 H 3.512635 2.150154 2.381847 2.511564 4.277879 11 12 13 14 15 11 H 0.000000 12 H 2.695043 0.000000 13 H 4.022475 2.315056 0.000000 14 H 4.721899 4.219906 2.340917 0.000000 15 H 4.599612 5.317629 4.219906 2.315056 0.000000 16 H 2.612664 4.599612 4.721899 4.022475 2.695043 17 H 3.771293 5.322978 5.225297 4.158073 2.363455 16 17 16 H 0.000000 17 H 1.745276 0.000000 Stoichiometry C7H10 Framework group CS[SG(CH2),X(C6H8)] Deg. of freedom 24 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 -0.081932 1.008507 1.300946 2 6 0 -0.129541 -0.466447 1.599434 3 6 0 -0.129541 -1.495757 0.732453 4 6 0 -0.129541 -1.495757 -0.732453 5 6 0 -0.129541 -0.466447 -1.599434 6 6 0 -0.081932 1.008507 -1.300946 7 6 0 0.624139 1.418077 -0.000000 8 1 0 0.728876 2.510795 -0.000000 9 1 0 1.641343 1.006759 -0.000000 10 1 0 0.424176 1.508152 -2.138940 11 1 0 -1.106803 1.414044 -1.306332 12 1 0 -0.168581 -0.719916 -2.658814 13 1 0 -0.160231 -2.493108 -1.170458 14 1 0 -0.160231 -2.493108 1.170458 15 1 0 -0.168581 -0.719916 2.658814 16 1 0 -1.106803 1.414044 1.306332 17 1 0 0.424176 1.508152 2.138940 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3972277 3.2813899 1.7802861 ********************************************************************** 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18432 -10.18431 -10.18120 -10.18113 -10.18113 Alpha occ. eigenvalues -- -10.17840 -10.17808 -0.82039 -0.75731 -0.75630 Alpha occ. eigenvalues -- -0.65604 -0.63202 -0.54697 -0.49293 -0.48873 Alpha occ. eigenvalues -- -0.45561 -0.42338 -0.41269 -0.40888 -0.37398 Alpha occ. eigenvalues -- -0.34553 -0.34326 -0.32127 -0.31122 -0.29269 Alpha occ. eigenvalues -- -0.20836 Alpha virt. eigenvalues -- -0.01888 0.08131 0.10529 0.12376 0.12997 Alpha virt. eigenvalues -- 0.14527 0.16211 0.16295 0.18089 0.19682 Alpha virt. eigenvalues -- 0.20986 0.21002 0.21954 0.23457 0.29070 Alpha virt. eigenvalues -- 0.29170 0.38279 0.38524 0.47929 0.48368 Alpha virt. eigenvalues -- 0.52102 0.53059 0.57867 0.58177 0.59528 Alpha virt. eigenvalues -- 0.60931 0.61128 0.63271 0.65373 0.66009 Alpha virt. eigenvalues -- 0.68252 0.70153 0.72533 0.75032 0.79823 Alpha virt. eigenvalues -- 0.84388 0.85962 0.86064 0.86962 0.87983 Alpha virt. eigenvalues -- 0.89542 0.89673 0.91325 0.92898 0.94643 Alpha virt. eigenvalues -- 0.97229 0.98075 1.00710 1.08192 1.08264 Alpha virt. eigenvalues -- 1.09176 1.19576 1.20012 1.30632 1.37637 Alpha virt. eigenvalues -- 1.45603 1.49727 1.51291 1.51589 1.59725 Alpha virt. eigenvalues -- 1.62268 1.66463 1.72462 1.77312 1.80286 Alpha virt. eigenvalues -- 1.85223 1.88966 1.92314 1.93131 1.97811 Alpha virt. eigenvalues -- 1.99983 2.01487 2.07613 2.16011 2.16068 Alpha virt. eigenvalues -- 2.18857 2.19810 2.30137 2.33537 2.35259 Alpha virt. eigenvalues -- 2.36194 2.37978 2.47111 2.53706 2.59873 Alpha virt. eigenvalues -- 2.60477 2.62840 2.70527 2.75842 2.84402 Alpha virt. eigenvalues -- 2.94852 3.21457 4.06973 4.16753 4.16942 Alpha virt. eigenvalues -- 4.30060 4.38230 4.53045 4.66171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.042189 0.372288 -0.039145 -0.011347 0.000339 -0.039908 2 C 0.372288 4.933418 0.658145 -0.037384 -0.016827 0.000339 3 C -0.039145 0.658145 4.840523 0.428289 -0.037384 -0.011347 4 C -0.011347 -0.037384 0.428289 4.840523 0.658145 -0.039145 5 C 0.000339 -0.016827 -0.037384 0.658145 4.933418 0.372288 6 C -0.039908 0.000339 -0.011347 -0.039145 0.372288 5.042189 7 C 0.369990 -0.036991 -0.003980 -0.003980 -0.036991 0.369990 8 H -0.033540 0.004890 0.000040 0.000040 0.004890 -0.033540 9 H -0.040936 -0.005628 0.001910 0.001910 -0.005628 -0.040936 10 H 0.005015 -0.000085 -0.000053 0.003993 -0.030989 0.362221 11 H -0.006336 -0.000032 0.001062 -0.004331 -0.037145 0.365937 12 H -0.000129 -0.000109 0.006139 -0.030406 0.355207 -0.056899 13 H -0.000082 0.006801 -0.046377 0.354609 -0.048072 0.006876 14 H 0.006876 -0.048072 0.354609 -0.046377 0.006801 -0.000082 15 H -0.056899 0.355207 -0.030406 0.006139 -0.000109 -0.000129 16 H 0.365937 -0.037145 -0.004331 0.001062 -0.000032 -0.006336 17 H 0.362221 -0.030989 0.003993 -0.000053 -0.000085 0.005015 7 8 9 10 11 12 1 C 0.369990 -0.033540 -0.040936 0.005015 -0.006336 -0.000129 2 C -0.036991 0.004890 -0.005628 -0.000085 -0.000032 -0.000109 3 C -0.003980 0.000040 0.001910 -0.000053 0.001062 0.006139 4 C -0.003980 0.000040 0.001910 0.003993 -0.004331 -0.030406 5 C -0.036991 0.004890 -0.005628 -0.030989 -0.037145 0.355207 6 C 0.369990 -0.033540 -0.040936 0.362221 0.365937 -0.056899 7 C 4.993683 0.363942 0.381131 -0.034021 -0.036848 0.004371 8 H 0.363942 0.616076 -0.036835 -0.004648 -0.003188 -0.000188 9 H 0.381131 -0.036835 0.591579 -0.002672 0.005528 0.000173 10 H -0.034021 -0.004648 -0.002672 0.606893 -0.038864 -0.005989 11 H -0.036848 -0.003188 0.005528 -0.038864 0.599003 0.002739 12 H 0.004371 -0.000188 0.000173 -0.005989 0.002739 0.614575 13 H -0.000198 0.000004 -0.000052 -0.000202 -0.000175 -0.011677 14 H -0.000198 0.000004 -0.000052 0.000002 0.000000 -0.000202 15 H 0.004371 -0.000188 0.000173 0.000004 -0.000005 0.000004 16 H -0.036848 -0.003188 0.005528 0.000119 0.003135 -0.000005 17 H -0.034021 -0.004648 -0.002672 -0.000211 0.000119 0.000004 13 14 15 16 17 1 C -0.000082 0.006876 -0.056899 0.365937 0.362221 2 C 0.006801 -0.048072 0.355207 -0.037145 -0.030989 3 C -0.046377 0.354609 -0.030406 -0.004331 0.003993 4 C 0.354609 -0.046377 0.006139 0.001062 -0.000053 5 C -0.048072 0.006801 -0.000109 -0.000032 -0.000085 6 C 0.006876 -0.000082 -0.000129 -0.006336 0.005015 7 C -0.000198 -0.000198 0.004371 -0.036848 -0.034021 8 H 0.000004 0.000004 -0.000188 -0.003188 -0.004648 9 H -0.000052 -0.000052 0.000173 0.005528 -0.002672 10 H -0.000202 0.000002 0.000004 0.000119 -0.000211 11 H -0.000175 0.000000 -0.000005 0.003135 0.000119 12 H -0.011677 -0.000202 0.000004 -0.000005 0.000004 13 H 0.629538 -0.008475 -0.000202 0.000000 0.000002 14 H -0.008475 0.629538 -0.011677 -0.000175 -0.000202 15 H -0.000202 -0.011677 0.614575 0.002739 -0.005989 16 H 0.000000 -0.000175 0.002739 0.599003 -0.038864 17 H 0.000002 -0.000202 -0.005989 -0.038864 0.606893 Mulliken charges: 1 1 C -0.296533 2 C -0.117825 3 C -0.121685 4 C -0.121685 5 C -0.117825 6 C -0.296533 7 C -0.263400 8 H 0.130077 9 H 0.147480 10 H 0.139487 11 H 0.149402 12 H 0.122392 13 H 0.117682 14 H 0.117682 15 H 0.122392 16 H 0.149402 17 H 0.139487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007643 2 C 0.004568 3 C -0.004003 4 C -0.004003 5 C 0.004568 6 C -0.007643 7 C 0.014157 Electronic spatial extent (au): = 733.4099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0094 Y= 0.6323 Z= 0.0000 Tot= 0.6323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1927 YY= -41.0630 ZZ= -40.8465 XY= -0.0346 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8253 YY= 1.3044 ZZ= 1.5209 XY= -0.0346 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7578 YYY= -3.8433 ZZZ= -0.0000 XYY= -0.6689 XXY= 3.8607 XXZ= -0.0000 XZZ= 0.1128 YZZ= -0.0310 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.1313 YYYY= -431.3356 ZZZZ= -445.2960 XXXY= -27.7400 XXXZ= 0.0000 YYYX= -23.2433 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -93.5856 XXZZ= -97.6188 YYZZ= -149.0219 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -6.3086 N-N= 2.864881673774D+02 E-N=-1.203521340721D+03 KE= 2.699798633815D+02 Symmetry A' KE= 1.539551902320D+02 Symmetry A" KE= 1.160246731495D+02 B after Tr= -0.001351 0.002129 -0.007437 Rot= 1.000000 0.000241 -0.000004 -0.000045 Ang= 0.03 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,5,B5,4,A4,3,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,7,B8,1,A7,2,D6,0 H,6,B9,5,A8,4,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,4,A10,3,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 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.50560691 B2=1.345784 B3=1.46490635 B4=1.345784 B5=1.50560691 B6=1.5358199 B7=1.09772602 B8=1.09721738 B9=1.09910212 B10=1.10220187 B11=1.08998019 B12=1.08972497 B13=1.08972497 B14=1.08998019 B15=1.10220187 B16=1.09910212 A1=128.42949512 A2=130.10723058 A3=130.10723058 A4=128.42949512 A5=116.34139597 A6=108.01862227 A7=109.04067628 A8=107.98366078 A9=109.27312008 A10=116.63304862 A11=113.69957585 A12=113.69957585 A13=116.63304862 A14=109.27312008 A15=107.98366078 D1=-2.31337985 D2=0. D3=2.31337985 D4=-28.40264258 D5=-170.66766042 D6=-55.26475532 D7=150.26089452 D8=-96.16414948 D9=-177.70365535 D10=-178.23750261 D11=178.23750261 D12=177.70365535 D13=96.16414948 D14=-150.26089452 1\1\GINC-COMPUTE-2-49\FOpt\RB3LYP\6-31G(d)\C7H10\AVANAARTSEN\06-Apr-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H10\\0,1\C,-0.02 95285427,0.0176184668,0.0100680427\C,-0.052893682,-0.0047561349,1.5153 27358\C,0.9881743779,-0.0048044088,2.3681531771\C,2.4280644637,-0.0288 504743,2.0996593145\C,3.0913478157,-0.0572647519,0.9290259777\C,2.5279 300217,-0.0250909155,-0.466816919\C,1.1836479836,0.6965289907,-0.64263 86055\H,0.9845446803,0.7861852563,-1.7184276389\H,1.2729733481,1.71916 69937,-0.2551873422\H,3.2668094895,0.4602613399,-1.119898691\H,2.44485 55007,-1.0554024223,-0.8494470156\H,4.1786205714,-0.1101921014,0.98464 49781\H,3.0411997461,-0.0529801146,3.0002054839\H,0.7402590386,-0.0145 545629,3.4292579958\H,-1.0481989083,-0.0229045751,1.9592811432\H,-0.12 31919228,-1.0125162067,-0.3705875672\H,-0.9380163176,0.5304816421,-0.3 35831953\\Version=ES64L-G16RevB.01\State=1-A'\HF=-272.7309103\RMSD=9.1 82e-09\RMSF=4.343e-05\Dipole=-0.0456993,-0.0071334,-0.2444394\Quadrupo le=1.1248698,-2.0983583,0.9734885,-0.0396487,-0.0280479,0.0765673\PG=C S [SG(C1H2),X(C6H8)]\\@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 4 minutes 4.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 4.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 21:05:21 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610417/Gau-6926.chk" ----- C7H10 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0295285427,0.0176184668,0.0100680427 C,0,-0.052893682,-0.0047561349,1.515327358 C,0,0.9881743779,-0.0048044088,2.3681531771 C,0,2.4280644637,-0.0288504743,2.0996593145 C,0,3.0913478157,-0.0572647519,0.9290259777 C,0,2.5279300217,-0.0250909155,-0.466816919 C,0,1.1836479836,0.6965289907,-0.6426386055 H,0,0.9845446803,0.7861852563,-1.7184276389 H,0,1.2729733481,1.7191669937,-0.2551873422 H,0,3.2668094895,0.4602613399,-1.119898691 H,0,2.4448555007,-1.0554024223,-0.8494470156 H,0,4.1786205714,-0.1101921014,0.9846449781 H,0,3.0411997461,-0.0529801146,3.0002054839 H,0,0.7402590386,-0.0145545629,3.4292579958 H,0,-1.0481989083,-0.0229045751,1.9592811432 H,0,-0.1231919228,-1.0125162067,-0.3705875672 H,0,-0.9380163176,0.5304816421,-0.335831953 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5056 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5358 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.1022 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0991 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3458 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.09 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4649 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3458 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5056 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.5358 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0991 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.1022 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0977 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 116.3414 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.2731 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 107.9837 calculate D2E/DX2 analytically ! ! A4 A(7,1,16) 109.4813 calculate D2E/DX2 analytically ! ! A5 A(7,1,17) 108.2346 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 104.9029 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 128.4295 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 114.9375 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 116.633 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 130.1072 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 116.172 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 113.6996 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 130.1072 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 113.6996 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 116.172 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 128.4295 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.633 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 114.9375 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 116.3414 calculate D2E/DX2 analytically ! ! A20 A(5,6,10) 107.9837 calculate D2E/DX2 analytically ! ! A21 A(5,6,11) 109.2731 calculate D2E/DX2 analytically ! ! A22 A(7,6,10) 108.2346 calculate D2E/DX2 analytically ! ! A23 A(7,6,11) 109.4813 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 104.9029 calculate D2E/DX2 analytically ! ! A25 A(1,7,6) 115.7886 calculate D2E/DX2 analytically ! ! A26 A(1,7,8) 108.0186 calculate D2E/DX2 analytically ! ! A27 A(1,7,9) 109.0407 calculate D2E/DX2 analytically ! ! A28 A(6,7,8) 108.0186 calculate D2E/DX2 analytically ! ! A29 A(6,7,9) 109.0407 calculate D2E/DX2 analytically ! ! A30 A(8,7,9) 106.5414 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -28.4026 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,15) 151.5806 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 96.1641 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) -83.8526 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -150.2609 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) 29.7223 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,6) 68.1057 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,8) -170.6677 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,9) -55.2648 calculate D2E/DX2 analytically ! ! D10 D(16,1,7,6) -56.3546 calculate D2E/DX2 analytically ! ! D11 D(16,1,7,8) 64.872 calculate D2E/DX2 analytically ! ! D12 D(16,1,7,9) -179.725 calculate D2E/DX2 analytically ! ! D13 D(17,1,7,6) -170.1685 calculate D2E/DX2 analytically ! ! D14 D(17,1,7,8) -48.9418 calculate D2E/DX2 analytically ! ! D15 D(17,1,7,9) 66.4611 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -2.3134 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,14) 179.4849 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,4) 177.7037 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,14) -0.4981 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -178.2375 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) 178.2375 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 2.3134 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,12) -177.7037 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,6) -179.4849 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,12) 0.4981 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) 28.4026 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,10) 150.2609 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,11) -96.1641 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,7) -151.5806 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,10) -29.7223 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,11) 83.8526 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,1) -68.1057 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,8) 170.6677 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,9) 55.2648 calculate D2E/DX2 analytically ! ! D37 D(10,6,7,1) 170.1685 calculate D2E/DX2 analytically ! ! D38 D(10,6,7,8) 48.9418 calculate D2E/DX2 analytically ! ! D39 D(10,6,7,9) -66.4611 calculate D2E/DX2 analytically ! ! D40 D(11,6,7,1) 56.3546 calculate D2E/DX2 analytically ! ! D41 D(11,6,7,8) -64.872 calculate D2E/DX2 analytically ! ! D42 D(11,6,7,9) 179.725 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029529 0.017618 0.010068 2 6 0 -0.052894 -0.004756 1.515327 3 6 0 0.988174 -0.004804 2.368153 4 6 0 2.428064 -0.028850 2.099659 5 6 0 3.091348 -0.057265 0.929026 6 6 0 2.527930 -0.025091 -0.466817 7 6 0 1.183648 0.696529 -0.642639 8 1 0 0.984545 0.786185 -1.718428 9 1 0 1.272973 1.719167 -0.255187 10 1 0 3.266809 0.460261 -1.119899 11 1 0 2.444856 -1.055402 -0.849447 12 1 0 4.178621 -0.110192 0.984645 13 1 0 3.041200 -0.052980 3.000205 14 1 0 0.740259 -0.014555 3.429258 15 1 0 -1.048199 -0.022905 1.959281 16 1 0 -0.123192 -1.012516 -0.370588 17 1 0 -0.938016 0.530482 -0.335832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505607 0.000000 3 C 2.568421 1.345784 0.000000 4 C 3.226192 2.548956 1.464906 0.000000 5 C 3.254222 3.198869 2.548956 1.345784 0.000000 6 C 2.601891 3.254222 3.226192 2.568421 1.505607 7 C 1.535820 2.584116 3.097571 3.097571 2.584116 8 H 2.146331 3.486981 4.162430 4.162430 3.486981 9 H 2.159199 2.804382 3.152000 3.152000 2.804382 10 H 3.512635 4.263929 4.192251 3.362778 2.120545 11 H 2.830674 3.596494 3.684919 3.122710 2.139439 12 H 4.321418 4.265965 3.479102 2.077094 1.089980 13 H 4.286640 3.432288 2.148656 1.089725 2.071791 14 H 3.504921 2.071791 1.089725 2.148656 3.432288 15 H 2.199719 1.089980 2.077094 3.479102 4.265965 16 H 1.102202 2.139439 3.122710 3.684919 3.596494 17 H 1.099102 2.120545 3.362778 4.192251 4.263929 6 7 8 9 10 6 C 0.000000 7 C 1.535820 0.000000 8 H 2.146331 1.097726 0.000000 9 H 2.159199 1.097217 1.759181 0.000000 10 H 1.099102 2.150154 2.381847 2.511564 0.000000 11 H 1.102202 2.168566 2.505809 3.069965 1.745276 12 H 2.199719 3.502672 4.279277 3.650551 2.363455 13 H 3.504921 4.157232 5.215317 4.106667 4.158073 14 H 4.286640 4.157232 5.215317 4.106667 5.225297 15 H 4.321418 3.502672 4.279277 3.650551 5.322978 16 H 2.830674 2.168566 2.505809 3.069965 3.771293 17 H 3.512635 2.150154 2.381847 2.511564 4.277879 11 12 13 14 15 11 H 0.000000 12 H 2.695043 0.000000 13 H 4.022475 2.315056 0.000000 14 H 4.721899 4.219906 2.340917 0.000000 15 H 4.599612 5.317629 4.219906 2.315056 0.000000 16 H 2.612664 4.599612 4.721899 4.022475 2.695043 17 H 3.771293 5.322978 5.225297 4.158073 2.363455 16 17 16 H 0.000000 17 H 1.745276 0.000000 Stoichiometry C7H10 Framework group CS[SG(CH2),X(C6H8)] Deg. of freedom 24 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 -0.081932 1.008507 1.300946 2 6 0 -0.129541 -0.466447 1.599434 3 6 0 -0.129541 -1.495757 0.732453 4 6 0 -0.129541 -1.495757 -0.732453 5 6 0 -0.129541 -0.466447 -1.599434 6 6 0 -0.081932 1.008507 -1.300946 7 6 0 0.624139 1.418077 -0.000000 8 1 0 0.728876 2.510795 -0.000000 9 1 0 1.641343 1.006759 -0.000000 10 1 0 0.424176 1.508152 -2.138940 11 1 0 -1.106803 1.414044 -1.306332 12 1 0 -0.168581 -0.719916 -2.658814 13 1 0 -0.160231 -2.493108 -1.170458 14 1 0 -0.160231 -2.493108 1.170458 15 1 0 -0.168581 -0.719916 2.658814 16 1 0 -1.106803 1.414044 1.306332 17 1 0 0.424176 1.508152 2.138940 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3972277 3.2813899 1.7802861 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 286.4881673774 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 1.59D-03 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 Initial guess from the checkpoint file: "/scratch/webmo-5066/610417/Gau-6926.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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=46541553. 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) = -272.730910333 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 125 NOA= 26 NOB= 26 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=46548595. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 7.80D-15 3.03D-09 XBig12= 1.08D+02 8.46D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 7.80D-15 3.03D-09 XBig12= 1.97D+01 1.23D+00. 33 vectors produced by pass 2 Test12= 7.80D-15 3.03D-09 XBig12= 4.16D-01 1.18D-01. 33 vectors produced by pass 3 Test12= 7.80D-15 3.03D-09 XBig12= 2.10D-03 5.07D-03. 33 vectors produced by pass 4 Test12= 7.80D-15 3.03D-09 XBig12= 3.58D-06 2.05D-04. 26 vectors produced by pass 5 Test12= 7.80D-15 3.03D-09 XBig12= 2.54D-09 5.83D-06. 5 vectors produced by pass 6 Test12= 7.80D-15 3.03D-09 XBig12= 2.56D-12 2.21D-07. 2 vectors produced by pass 7 Test12= 7.80D-15 3.03D-09 XBig12= 2.59D-15 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 198 with 33 vectors. Isotropic polarizability for W= 0.000000 70.31 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18432 -10.18431 -10.18120 -10.18113 -10.18113 Alpha occ. eigenvalues -- -10.17840 -10.17808 -0.82039 -0.75731 -0.75630 Alpha occ. eigenvalues -- -0.65604 -0.63202 -0.54697 -0.49293 -0.48873 Alpha occ. eigenvalues -- -0.45561 -0.42338 -0.41269 -0.40888 -0.37398 Alpha occ. eigenvalues -- -0.34553 -0.34326 -0.32127 -0.31122 -0.29269 Alpha occ. eigenvalues -- -0.20836 Alpha virt. eigenvalues -- -0.01888 0.08131 0.10529 0.12376 0.12997 Alpha virt. eigenvalues -- 0.14527 0.16211 0.16295 0.18089 0.19682 Alpha virt. eigenvalues -- 0.20986 0.21002 0.21954 0.23457 0.29070 Alpha virt. eigenvalues -- 0.29170 0.38279 0.38524 0.47929 0.48368 Alpha virt. eigenvalues -- 0.52102 0.53059 0.57867 0.58177 0.59528 Alpha virt. eigenvalues -- 0.60931 0.61128 0.63271 0.65373 0.66009 Alpha virt. eigenvalues -- 0.68252 0.70153 0.72533 0.75032 0.79823 Alpha virt. eigenvalues -- 0.84388 0.85962 0.86064 0.86962 0.87983 Alpha virt. eigenvalues -- 0.89542 0.89673 0.91325 0.92898 0.94643 Alpha virt. eigenvalues -- 0.97229 0.98075 1.00710 1.08192 1.08264 Alpha virt. eigenvalues -- 1.09176 1.19576 1.20012 1.30632 1.37637 Alpha virt. eigenvalues -- 1.45603 1.49727 1.51291 1.51589 1.59725 Alpha virt. eigenvalues -- 1.62268 1.66463 1.72462 1.77312 1.80286 Alpha virt. eigenvalues -- 1.85223 1.88966 1.92314 1.93131 1.97811 Alpha virt. eigenvalues -- 1.99983 2.01487 2.07613 2.16011 2.16068 Alpha virt. eigenvalues -- 2.18857 2.19810 2.30137 2.33537 2.35259 Alpha virt. eigenvalues -- 2.36194 2.37978 2.47111 2.53706 2.59873 Alpha virt. eigenvalues -- 2.60477 2.62840 2.70527 2.75842 2.84402 Alpha virt. eigenvalues -- 2.94852 3.21457 4.06973 4.16753 4.16942 Alpha virt. eigenvalues -- 4.30060 4.38230 4.53045 4.66171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.042190 0.372288 -0.039145 -0.011347 0.000339 -0.039908 2 C 0.372288 4.933417 0.658145 -0.037384 -0.016827 0.000339 3 C -0.039145 0.658145 4.840523 0.428289 -0.037384 -0.011347 4 C -0.011347 -0.037384 0.428289 4.840523 0.658145 -0.039145 5 C 0.000339 -0.016827 -0.037384 0.658145 4.933417 0.372288 6 C -0.039908 0.000339 -0.011347 -0.039145 0.372288 5.042190 7 C 0.369990 -0.036991 -0.003980 -0.003980 -0.036991 0.369990 8 H -0.033540 0.004890 0.000040 0.000040 0.004890 -0.033540 9 H -0.040936 -0.005628 0.001910 0.001910 -0.005628 -0.040936 10 H 0.005015 -0.000085 -0.000053 0.003993 -0.030989 0.362221 11 H -0.006336 -0.000032 0.001062 -0.004331 -0.037145 0.365937 12 H -0.000129 -0.000109 0.006139 -0.030406 0.355207 -0.056899 13 H -0.000082 0.006801 -0.046377 0.354609 -0.048072 0.006876 14 H 0.006876 -0.048072 0.354609 -0.046377 0.006801 -0.000082 15 H -0.056899 0.355207 -0.030406 0.006139 -0.000109 -0.000129 16 H 0.365937 -0.037145 -0.004331 0.001062 -0.000032 -0.006336 17 H 0.362221 -0.030989 0.003993 -0.000053 -0.000085 0.005015 7 8 9 10 11 12 1 C 0.369990 -0.033540 -0.040936 0.005015 -0.006336 -0.000129 2 C -0.036991 0.004890 -0.005628 -0.000085 -0.000032 -0.000109 3 C -0.003980 0.000040 0.001910 -0.000053 0.001062 0.006139 4 C -0.003980 0.000040 0.001910 0.003993 -0.004331 -0.030406 5 C -0.036991 0.004890 -0.005628 -0.030989 -0.037145 0.355207 6 C 0.369990 -0.033540 -0.040936 0.362221 0.365937 -0.056899 7 C 4.993681 0.363942 0.381131 -0.034021 -0.036848 0.004371 8 H 0.363942 0.616076 -0.036835 -0.004648 -0.003188 -0.000188 9 H 0.381131 -0.036835 0.591580 -0.002672 0.005528 0.000173 10 H -0.034021 -0.004648 -0.002672 0.606893 -0.038864 -0.005989 11 H -0.036848 -0.003188 0.005528 -0.038864 0.599003 0.002739 12 H 0.004371 -0.000188 0.000173 -0.005989 0.002739 0.614576 13 H -0.000198 0.000004 -0.000052 -0.000202 -0.000175 -0.011677 14 H -0.000198 0.000004 -0.000052 0.000002 0.000000 -0.000202 15 H 0.004371 -0.000188 0.000173 0.000004 -0.000005 0.000004 16 H -0.036848 -0.003188 0.005528 0.000119 0.003135 -0.000005 17 H -0.034021 -0.004648 -0.002672 -0.000211 0.000119 0.000004 13 14 15 16 17 1 C -0.000082 0.006876 -0.056899 0.365937 0.362221 2 C 0.006801 -0.048072 0.355207 -0.037145 -0.030989 3 C -0.046377 0.354609 -0.030406 -0.004331 0.003993 4 C 0.354609 -0.046377 0.006139 0.001062 -0.000053 5 C -0.048072 0.006801 -0.000109 -0.000032 -0.000085 6 C 0.006876 -0.000082 -0.000129 -0.006336 0.005015 7 C -0.000198 -0.000198 0.004371 -0.036848 -0.034021 8 H 0.000004 0.000004 -0.000188 -0.003188 -0.004648 9 H -0.000052 -0.000052 0.000173 0.005528 -0.002672 10 H -0.000202 0.000002 0.000004 0.000119 -0.000211 11 H -0.000175 0.000000 -0.000005 0.003135 0.000119 12 H -0.011677 -0.000202 0.000004 -0.000005 0.000004 13 H 0.629538 -0.008475 -0.000202 0.000000 0.000002 14 H -0.008475 0.629538 -0.011677 -0.000175 -0.000202 15 H -0.000202 -0.011677 0.614576 0.002739 -0.005989 16 H 0.000000 -0.000175 0.002739 0.599003 -0.038864 17 H 0.000002 -0.000202 -0.005989 -0.038864 0.606893 Mulliken charges: 1 1 C -0.296534 2 C -0.117824 3 C -0.121685 4 C -0.121685 5 C -0.117824 6 C -0.296534 7 C -0.263398 8 H 0.130077 9 H 0.147479 10 H 0.139488 11 H 0.149402 12 H 0.122392 13 H 0.117682 14 H 0.117682 15 H 0.122392 16 H 0.149402 17 H 0.139488 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007644 2 C 0.004568 3 C -0.004003 4 C -0.004003 5 C 0.004568 6 C -0.007644 7 C 0.014158 APT charges: 1 1 C 0.099051 2 C 0.007552 3 C 0.009554 4 C 0.009554 5 C 0.007552 6 C 0.099051 7 C 0.098203 8 H -0.049906 9 H -0.036500 10 H -0.043795 11 H -0.037521 12 H -0.022562 13 H -0.018178 14 H -0.018178 15 H -0.022562 16 H -0.037521 17 H -0.043795 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017736 2 C -0.015010 3 C -0.008624 4 C -0.008624 5 C -0.015010 6 C 0.017736 7 C 0.011797 Electronic spatial extent (au): = 733.4099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0094 Y= 0.6323 Z= -0.0000 Tot= 0.6323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1927 YY= -41.0630 ZZ= -40.8465 XY= -0.0346 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8253 YY= 1.3044 ZZ= 1.5209 XY= -0.0346 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7578 YYY= -3.8432 ZZZ= -0.0000 XYY= -0.6689 XXY= 3.8607 XXZ= -0.0000 XZZ= 0.1128 YZZ= -0.0310 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.1313 YYYY= -431.3357 ZZZZ= -445.2961 XXXY= -27.7400 XXXZ= -0.0000 YYYX= -23.2433 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -93.5856 XXZZ= -97.6188 YYZZ= -149.0220 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -6.3086 N-N= 2.864881673774D+02 E-N=-1.203521333458D+03 KE= 2.699798610912D+02 Symmetry A' KE= 1.539551884593D+02 Symmetry A" KE= 1.160246726319D+02 Exact polarizability: 42.599 1.671 80.120 -0.000 -0.000 88.201 Approx polarizability: 62.811 -0.375 115.943 -0.000 -0.000 136.965 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 --- -0.0007 0.0001 0.0009 5.6505 6.4199 8.8139 Low frequencies --- 51.0226 242.4852 347.9561 Diagonal vibrational polarizability: 3.4499755 0.8326057 2.9287772 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 -- 51.0132 242.4852 347.9561 Red. masses -- 1.9518 2.3196 1.7522 Frc consts -- 0.0030 0.0804 0.1250 IR Inten -- 0.1659 0.1093 0.1056 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.04 0.07 -0.02 0.04 -0.06 0.01 -0.08 2 6 -0.09 0.02 -0.02 0.11 -0.04 -0.01 0.11 0.01 -0.02 3 6 -0.10 0.01 -0.02 -0.12 -0.04 -0.00 -0.08 -0.01 -0.00 4 6 0.10 -0.01 -0.02 -0.12 -0.04 0.00 -0.08 -0.01 0.00 5 6 0.09 -0.02 -0.02 0.11 -0.04 0.01 0.11 0.01 0.02 6 6 -0.14 -0.02 0.04 0.07 -0.02 -0.04 -0.06 0.01 0.08 7 6 -0.00 0.00 -0.03 -0.11 0.18 0.00 0.08 -0.01 -0.00 8 1 -0.00 0.00 -0.05 -0.49 0.22 -0.00 0.17 -0.02 0.00 9 1 0.00 0.00 -0.15 0.04 0.54 0.00 0.04 -0.11 -0.00 10 1 -0.36 0.12 -0.00 0.13 -0.04 -0.01 -0.36 0.17 0.01 11 1 -0.21 -0.20 0.24 0.04 -0.09 -0.19 -0.14 -0.20 0.37 12 1 0.28 -0.01 -0.03 0.21 -0.04 0.01 0.30 0.03 0.01 13 1 0.27 -0.02 -0.01 -0.19 -0.04 -0.01 -0.05 -0.00 -0.01 14 1 -0.27 0.02 -0.01 -0.19 -0.04 0.01 -0.05 -0.00 0.01 15 1 -0.28 0.01 -0.03 0.21 -0.04 -0.01 0.30 0.03 -0.01 16 1 0.21 0.20 0.24 0.04 -0.09 0.19 -0.14 -0.20 -0.37 17 1 0.36 -0.12 -0.00 0.13 -0.04 0.01 -0.36 0.17 -0.01 4 5 6 A" A' A" Frequencies -- 369.1064 386.0258 522.0940 Red. masses -- 4.3919 3.6570 2.3776 Frc consts -- 0.3525 0.3211 0.3818 IR Inten -- 0.3627 0.4384 0.6841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.18 0.16 0.03 0.03 -0.14 -0.01 -0.03 -0.04 2 6 -0.00 0.14 -0.11 -0.11 -0.01 -0.18 -0.16 -0.03 0.01 3 6 0.09 0.14 -0.15 0.05 -0.15 -0.01 0.17 -0.05 0.04 4 6 -0.09 -0.14 -0.15 0.05 -0.15 0.01 -0.17 0.05 0.04 5 6 0.00 -0.14 -0.11 -0.11 -0.01 0.18 0.16 0.03 0.01 6 6 0.04 -0.18 0.16 0.03 0.03 0.14 0.01 0.03 -0.04 7 6 0.00 0.00 0.16 0.13 0.21 -0.00 -0.00 0.00 -0.04 8 1 0.00 0.00 -0.08 -0.10 0.23 0.00 0.00 0.00 0.03 9 1 0.00 0.00 0.30 0.21 0.40 -0.00 -0.00 -0.00 -0.05 10 1 -0.04 -0.06 0.18 -0.11 -0.09 -0.02 -0.23 0.20 -0.07 11 1 0.01 -0.26 0.20 0.04 0.06 0.26 -0.10 -0.24 0.15 12 1 -0.14 0.03 -0.15 -0.32 0.10 0.16 0.03 -0.02 0.02 13 1 -0.27 -0.19 -0.03 -0.01 -0.10 -0.10 -0.49 0.07 0.02 14 1 0.27 0.19 -0.03 -0.01 -0.10 0.10 0.49 -0.07 0.02 15 1 0.14 -0.03 -0.15 -0.32 0.10 -0.16 -0.03 0.02 0.02 16 1 -0.01 0.26 0.20 0.04 0.06 -0.26 0.10 0.24 0.15 17 1 0.04 0.06 0.18 -0.11 -0.09 0.02 0.23 -0.20 -0.07 7 8 9 A' A' A' Frequencies -- 588.1146 699.6141 771.6216 Red. masses -- 1.6276 1.3136 3.6022 Frc consts -- 0.3317 0.3788 1.2637 IR Inten -- 11.4038 38.9408 0.3252 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.01 0.01 -0.02 -0.01 -0.04 0.13 0.18 2 6 -0.02 -0.02 0.12 -0.08 -0.02 0.05 -0.02 -0.09 0.12 3 6 0.03 0.07 0.01 -0.03 0.02 0.00 0.00 -0.12 0.06 4 6 0.03 0.07 -0.01 -0.03 0.02 -0.00 0.00 -0.12 -0.06 5 6 -0.02 -0.02 -0.12 -0.08 -0.02 -0.05 -0.02 -0.09 -0.12 6 6 0.03 -0.07 0.01 0.01 -0.02 0.01 -0.04 0.13 -0.18 7 6 0.06 0.01 0.00 0.06 0.01 -0.00 0.13 0.19 0.00 8 1 -0.33 0.05 0.00 -0.21 0.04 -0.00 0.52 0.16 0.00 9 1 0.20 0.37 -0.00 0.16 0.24 0.00 -0.02 -0.17 -0.00 10 1 -0.20 0.10 -0.03 0.01 -0.06 -0.01 -0.23 0.15 -0.28 11 1 -0.02 -0.19 0.25 0.06 0.12 0.09 -0.09 -0.00 -0.02 12 1 -0.34 -0.02 -0.10 0.42 -0.04 -0.06 -0.03 -0.16 -0.11 13 1 -0.21 0.04 0.08 0.46 -0.01 0.03 0.01 -0.14 -0.03 14 1 -0.21 0.04 -0.08 0.46 -0.01 -0.03 0.01 -0.14 0.03 15 1 -0.34 -0.02 0.10 0.42 -0.04 0.06 -0.03 -0.16 0.11 16 1 -0.02 -0.19 -0.25 0.06 0.12 -0.09 -0.09 -0.00 0.02 17 1 -0.20 0.10 0.03 0.01 -0.06 0.01 -0.23 0.15 0.28 10 11 12 A" A" A" Frequencies -- 778.5441 853.7410 884.5865 Red. masses -- 1.5066 1.9135 3.0037 Frc consts -- 0.5380 0.8217 1.3848 IR Inten -- 0.0008 8.1547 0.1727 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.01 -0.08 0.01 -0.04 0.00 0.20 0.07 2 6 0.02 0.02 0.00 0.09 0.02 -0.10 -0.01 -0.10 0.01 3 6 0.13 0.03 -0.01 0.02 -0.09 0.07 0.02 -0.18 0.01 4 6 -0.13 -0.03 -0.01 -0.02 0.09 0.07 -0.02 0.18 0.01 5 6 -0.02 -0.02 0.00 -0.09 -0.02 -0.10 0.01 0.10 0.01 6 6 -0.06 0.02 0.01 0.08 -0.01 -0.04 -0.00 -0.20 0.07 7 6 -0.00 -0.00 0.02 0.00 -0.00 0.06 0.00 -0.00 -0.09 8 1 -0.00 -0.00 0.04 0.00 0.00 0.02 -0.00 -0.00 -0.54 9 1 -0.00 0.00 -0.11 0.00 0.00 0.39 -0.00 -0.00 -0.07 10 1 0.15 -0.10 0.06 -0.21 0.19 -0.09 0.12 -0.27 0.10 11 1 0.01 0.18 -0.16 0.05 -0.06 0.35 0.03 -0.10 -0.11 12 1 0.58 -0.02 -0.02 0.25 -0.18 -0.07 0.08 0.12 0.01 13 1 0.20 -0.05 0.01 0.22 0.08 0.07 0.09 0.27 -0.20 14 1 -0.20 0.05 0.01 -0.22 -0.08 0.07 -0.09 -0.27 -0.20 15 1 -0.58 0.02 -0.02 -0.25 0.18 -0.07 -0.08 -0.12 0.01 16 1 -0.01 -0.18 -0.16 -0.05 0.06 0.35 -0.03 0.10 -0.11 17 1 -0.15 0.10 0.06 0.21 -0.19 -0.09 -0.12 0.27 0.10 13 14 15 A' A" A' Frequencies -- 895.3988 917.8409 969.3414 Red. masses -- 2.9364 2.4765 2.1404 Frc consts -- 1.3871 1.2292 1.1849 IR Inten -- 0.0652 6.0516 3.2850 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.13 -0.11 0.01 -0.01 -0.03 -0.08 -0.12 2 6 0.01 0.03 0.14 0.04 -0.06 0.15 0.02 -0.05 0.07 3 6 -0.00 -0.12 0.17 0.02 0.10 -0.08 -0.02 0.06 -0.01 4 6 -0.00 -0.12 -0.17 -0.02 -0.10 -0.08 -0.02 0.06 0.01 5 6 0.01 0.03 -0.14 -0.04 0.06 0.15 0.02 -0.05 -0.07 6 6 0.02 0.07 0.13 0.11 -0.01 -0.01 -0.03 -0.08 0.12 7 6 -0.08 -0.05 0.00 0.00 0.00 -0.13 0.01 0.19 -0.00 8 1 -0.14 -0.04 -0.00 0.00 0.00 -0.16 0.53 0.14 0.00 9 1 -0.05 0.02 -0.00 0.00 -0.00 0.15 -0.20 -0.32 -0.00 10 1 0.20 0.17 0.29 -0.26 -0.07 -0.26 0.13 -0.26 0.10 11 1 0.07 0.20 0.05 0.07 -0.10 0.34 -0.02 -0.06 -0.21 12 1 -0.03 0.31 -0.21 0.19 0.20 0.11 -0.15 0.07 -0.09 13 1 -0.02 -0.11 -0.21 0.16 -0.07 -0.15 0.16 -0.01 0.16 14 1 -0.02 -0.11 0.21 -0.16 0.07 -0.15 0.16 -0.01 -0.16 15 1 -0.03 0.31 0.21 -0.19 -0.20 0.11 -0.15 0.07 0.09 16 1 0.07 0.20 -0.05 -0.07 0.10 0.34 -0.02 -0.06 0.21 17 1 0.20 0.17 -0.29 0.26 0.07 -0.26 0.13 -0.26 -0.10 16 17 18 A' A" A' Frequencies -- 999.3125 1010.2113 1069.9200 Red. masses -- 1.2506 1.2382 1.8499 Frc consts -- 0.7358 0.7445 1.2476 IR Inten -- 0.2534 0.0384 2.7758 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.00 -0.01 -0.00 -0.08 0.09 -0.04 2 6 0.06 0.02 -0.02 -0.05 0.00 -0.00 0.06 -0.09 0.02 3 6 -0.07 -0.01 0.01 0.09 0.00 0.00 -0.01 0.01 -0.08 4 6 -0.07 -0.01 -0.01 -0.09 -0.00 0.00 -0.01 0.01 0.08 5 6 0.06 0.02 0.02 0.05 -0.00 -0.00 0.06 -0.09 -0.02 6 6 0.02 0.01 -0.03 0.00 0.01 -0.00 -0.08 0.09 0.04 7 6 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.06 -0.05 -0.00 8 1 -0.07 -0.03 0.00 -0.00 0.00 0.03 -0.19 -0.02 0.00 9 1 0.02 0.04 0.00 0.00 0.00 0.00 0.15 0.19 0.00 10 1 -0.04 0.06 -0.04 -0.01 0.02 -0.00 0.17 0.03 0.16 11 1 -0.02 -0.08 0.02 -0.01 -0.03 -0.02 0.05 0.41 0.02 12 1 -0.43 0.04 0.03 -0.40 0.02 0.01 -0.17 -0.28 0.03 13 1 0.53 -0.01 -0.06 0.57 -0.02 0.01 -0.02 -0.07 0.27 14 1 0.53 -0.01 0.06 -0.57 0.02 0.01 -0.02 -0.07 -0.27 15 1 -0.43 0.04 -0.03 0.40 -0.02 0.01 -0.17 -0.28 -0.03 16 1 -0.02 -0.08 -0.02 0.01 0.03 -0.02 0.05 0.41 -0.02 17 1 -0.04 0.06 0.04 0.01 -0.02 -0.00 0.17 0.03 -0.16 19 20 21 A' A" A" Frequencies -- 1085.4571 1099.2537 1184.8326 Red. masses -- 2.1046 1.8923 1.1831 Frc consts -- 1.4610 1.3472 0.9785 IR Inten -- 2.3950 2.6567 4.0840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.06 0.04 0.05 0.06 -0.10 0.06 0.01 -0.02 2 6 0.06 0.06 -0.00 0.02 -0.03 0.06 -0.05 0.00 0.00 3 6 0.00 -0.00 0.07 -0.00 -0.01 -0.03 0.00 -0.00 -0.01 4 6 0.00 -0.00 -0.07 0.00 0.01 -0.03 -0.00 0.00 -0.01 5 6 0.06 0.06 0.00 -0.02 0.03 0.06 0.05 -0.00 0.00 6 6 -0.13 -0.06 -0.04 -0.05 -0.06 -0.10 -0.06 -0.01 -0.02 7 6 0.16 -0.02 0.00 -0.00 0.00 0.19 -0.00 0.00 0.02 8 1 -0.16 0.01 0.00 0.00 -0.00 0.47 0.00 -0.00 -0.13 9 1 0.25 0.22 0.00 -0.00 -0.00 0.28 -0.00 -0.00 0.52 10 1 0.04 -0.41 -0.15 -0.11 -0.16 -0.20 -0.03 -0.24 -0.14 11 1 -0.03 0.20 -0.22 -0.15 -0.31 -0.26 0.12 0.44 0.21 12 1 -0.05 0.20 -0.03 0.02 -0.04 0.07 -0.08 -0.06 0.02 13 1 -0.10 0.06 -0.21 0.01 0.08 -0.18 -0.06 0.02 -0.04 14 1 -0.10 0.06 0.21 -0.01 -0.08 -0.18 0.06 -0.02 -0.04 15 1 -0.05 0.20 0.03 -0.02 0.04 0.07 0.08 0.06 0.02 16 1 -0.03 0.20 0.22 0.15 0.31 -0.26 -0.12 -0.44 0.21 17 1 0.04 -0.41 0.15 0.11 0.16 -0.20 0.03 0.24 -0.14 22 23 24 A" A' A" Frequencies -- 1263.7260 1296.2159 1299.3856 Red. masses -- 1.1429 1.0664 1.1500 Frc consts -- 1.0754 1.0556 1.1440 IR Inten -- 0.7224 0.6178 0.7511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 0.02 0.01 0.02 0.03 0.01 -0.04 2 6 -0.01 0.00 -0.05 0.01 0.00 -0.00 0.00 -0.05 -0.01 3 6 -0.00 -0.02 0.03 -0.00 -0.01 -0.01 -0.00 0.02 0.02 4 6 0.00 0.02 0.03 -0.00 -0.01 0.01 0.00 -0.02 0.02 5 6 0.01 -0.00 -0.05 0.01 0.00 0.00 -0.00 0.05 -0.01 6 6 0.02 -0.00 0.04 0.02 0.01 -0.02 -0.03 -0.01 -0.04 7 6 0.00 -0.00 -0.04 -0.05 -0.02 -0.00 -0.00 0.00 0.04 8 1 -0.00 -0.00 0.54 -0.03 -0.02 0.00 0.00 0.00 -0.40 9 1 0.00 0.00 -0.12 -0.06 -0.04 -0.00 -0.00 -0.00 0.37 10 1 -0.11 -0.33 -0.23 -0.12 -0.20 -0.23 0.01 0.13 0.06 11 1 0.02 0.02 0.01 0.06 0.13 0.15 -0.05 -0.07 -0.12 12 1 0.01 0.34 -0.13 0.00 0.38 -0.09 0.03 0.42 -0.10 13 1 -0.01 -0.05 0.19 -0.01 -0.18 0.40 -0.00 -0.15 0.31 14 1 0.01 0.05 0.19 -0.01 -0.18 -0.40 0.00 0.15 0.31 15 1 -0.01 -0.34 -0.13 0.00 0.38 0.09 -0.03 -0.42 -0.10 16 1 -0.02 -0.02 0.01 0.06 0.13 -0.15 0.05 0.07 -0.12 17 1 0.11 0.33 -0.23 -0.12 -0.20 0.23 -0.01 -0.13 0.06 25 26 27 A' A" A" Frequencies -- 1303.0356 1394.1785 1396.7577 Red. masses -- 1.1527 1.2857 1.5146 Frc consts -- 1.1531 1.4724 1.7410 IR Inten -- 4.7234 0.2239 3.9623 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.02 0.06 -0.03 0.00 -0.08 0.09 2 6 0.03 -0.01 0.01 0.00 0.02 0.02 0.01 0.02 -0.01 3 6 -0.00 0.02 0.02 0.00 0.01 0.02 -0.00 -0.01 -0.00 4 6 -0.00 0.02 -0.02 -0.00 -0.01 0.02 0.00 0.01 -0.00 5 6 0.03 -0.01 -0.01 -0.00 -0.02 0.02 -0.01 -0.02 -0.01 6 6 0.02 -0.03 -0.01 -0.02 -0.06 -0.03 -0.00 0.08 0.09 7 6 -0.08 0.04 -0.00 -0.00 -0.00 -0.11 -0.00 -0.00 -0.13 8 1 0.06 0.02 0.00 0.00 -0.00 0.56 -0.00 -0.00 0.01 9 1 -0.16 -0.14 -0.00 0.00 0.00 0.29 0.00 0.00 0.73 10 1 -0.08 -0.17 -0.14 0.15 0.29 0.28 -0.04 -0.08 -0.03 11 1 0.17 0.36 0.36 0.03 0.08 0.09 -0.12 -0.22 -0.32 12 1 -0.04 -0.21 0.04 0.01 0.21 -0.04 0.01 -0.16 0.02 13 1 -0.02 0.12 -0.26 0.00 0.08 -0.19 -0.00 0.03 -0.05 14 1 -0.02 0.12 0.26 -0.00 -0.08 -0.19 0.00 -0.03 -0.05 15 1 -0.04 -0.21 -0.04 -0.01 -0.21 -0.04 -0.01 0.16 0.02 16 1 0.17 0.36 -0.36 -0.03 -0.08 0.09 0.12 0.22 -0.32 17 1 -0.08 -0.17 0.14 -0.15 -0.29 0.28 0.04 0.08 -0.03 28 29 30 A' A" A' Frequencies -- 1412.2170 1448.9522 1480.9406 Red. masses -- 1.5639 1.3665 1.5579 Frc consts -- 1.8376 1.6903 2.0131 IR Inten -- 1.5688 0.0351 1.5418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.08 0.01 0.05 -0.00 0.00 0.03 0.00 2 6 0.00 0.03 -0.02 -0.00 -0.09 0.01 -0.00 -0.10 0.02 3 6 -0.00 -0.02 -0.02 0.00 -0.02 -0.06 0.00 0.02 -0.11 4 6 -0.00 -0.02 0.02 -0.00 0.02 -0.06 0.00 0.02 0.11 5 6 0.00 0.03 0.02 0.00 0.09 0.01 -0.00 -0.10 -0.02 6 6 -0.04 -0.11 -0.08 -0.01 -0.05 -0.00 0.00 0.03 -0.00 7 6 0.02 0.06 -0.00 0.00 0.00 -0.05 -0.01 -0.02 0.00 8 1 0.13 0.06 0.00 -0.00 0.00 0.33 0.12 -0.03 0.00 9 1 -0.01 -0.04 0.00 -0.00 -0.00 0.08 0.06 0.15 -0.00 10 1 0.13 0.42 0.34 0.07 0.03 0.10 -0.01 0.02 -0.02 11 1 0.10 0.25 0.17 0.02 0.00 0.06 -0.01 0.01 -0.01 12 1 -0.00 0.21 -0.02 -0.01 -0.34 0.12 0.01 0.45 -0.15 13 1 -0.00 -0.04 0.09 0.00 -0.22 0.48 -0.00 0.25 -0.40 14 1 -0.00 -0.04 -0.09 -0.00 0.22 0.48 -0.00 0.25 0.40 15 1 -0.00 0.21 0.02 0.01 0.34 0.12 0.01 0.45 0.15 16 1 0.10 0.25 -0.17 -0.02 -0.00 0.06 -0.01 0.01 0.01 17 1 0.13 0.42 -0.34 -0.07 -0.03 0.10 -0.01 0.02 0.02 31 32 33 A" A' A' Frequencies -- 1497.7262 1507.3617 1519.6241 Red. masses -- 1.0929 1.0885 1.1031 Frc consts -- 1.4445 1.4572 1.5009 IR Inten -- 1.7563 5.7678 2.7538 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.03 -0.02 0.03 0.04 0.00 -0.02 -0.01 2 6 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 3 6 -0.00 -0.01 -0.00 0.00 0.01 0.02 -0.00 0.00 0.02 4 6 0.00 0.01 -0.00 0.00 0.01 -0.02 -0.00 0.00 -0.02 5 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 6 6 -0.02 0.05 -0.03 -0.02 0.03 -0.04 0.00 -0.02 0.01 7 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.07 -0.04 -0.00 8 1 0.00 -0.00 -0.05 0.17 -0.01 0.00 0.67 -0.10 0.00 9 1 -0.00 -0.00 0.04 0.05 0.15 0.00 0.22 0.64 -0.00 10 1 0.42 -0.26 0.07 0.42 -0.22 0.10 -0.11 0.03 -0.03 11 1 -0.14 -0.30 0.36 -0.12 -0.25 0.39 0.04 0.08 -0.08 12 1 -0.00 0.03 -0.01 -0.00 0.01 0.00 0.00 -0.07 0.02 13 1 0.00 0.01 0.00 0.00 -0.01 0.02 -0.00 -0.03 0.05 14 1 -0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.00 -0.03 -0.05 15 1 0.00 -0.03 -0.01 -0.00 0.01 -0.00 0.00 -0.07 -0.02 16 1 0.14 0.30 0.36 -0.12 -0.25 -0.39 0.04 0.08 0.08 17 1 -0.42 0.26 0.07 0.42 -0.22 -0.10 -0.11 0.03 0.03 34 35 36 A' A" A" Frequencies -- 1694.3252 1730.2344 2998.1997 Red. masses -- 7.7613 5.2161 1.0696 Frc consts -- 13.1273 9.2004 5.6648 IR Inten -- 6.0138 1.4514 13.1518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.00 -0.04 -0.02 0.04 -0.03 -0.01 2 6 -0.00 -0.31 -0.21 0.00 0.26 0.16 0.00 -0.00 0.00 3 6 -0.00 0.22 0.33 -0.00 -0.24 -0.19 -0.00 0.00 0.00 4 6 -0.00 0.22 -0.33 0.00 0.24 -0.19 0.00 -0.00 0.00 5 6 -0.00 -0.31 0.21 -0.00 -0.26 0.16 -0.00 0.00 0.00 6 6 0.00 0.04 -0.02 0.00 0.04 -0.02 -0.04 0.03 -0.01 7 6 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 8 1 -0.10 0.00 0.00 0.00 -0.00 -0.09 0.00 0.00 -0.00 9 1 0.00 -0.05 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 10 1 -0.07 0.25 0.06 -0.04 0.16 0.03 -0.10 -0.08 0.14 11 1 0.04 0.12 -0.05 0.02 0.07 -0.02 0.63 -0.24 -0.01 12 1 0.01 0.26 0.10 0.01 0.28 0.07 -0.00 -0.00 -0.02 13 1 0.01 0.05 0.13 0.01 -0.00 0.43 -0.00 -0.00 -0.00 14 1 0.01 0.05 -0.13 -0.01 0.00 0.43 0.00 0.00 -0.00 15 1 0.01 0.26 -0.10 -0.01 -0.28 0.07 0.00 0.00 -0.02 16 1 0.04 0.12 0.05 -0.02 -0.07 -0.02 -0.63 0.24 -0.01 17 1 -0.07 0.25 -0.06 0.04 -0.16 0.03 0.10 0.08 0.14 37 38 39 A' A' A" Frequencies -- 3005.3601 3033.6048 3042.6835 Red. masses -- 1.0683 1.0750 1.0914 Frc consts -- 5.6852 5.8290 5.9531 IR Inten -- 40.7732 1.7403 34.2665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 0.03 0.01 0.03 -0.04 -0.02 -0.04 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 -0.04 0.03 -0.01 0.03 0.01 -0.03 0.04 0.02 -0.04 7 6 0.01 -0.01 0.00 -0.04 -0.03 -0.00 -0.00 0.00 -0.00 8 1 0.01 0.11 0.00 0.04 0.56 -0.00 -0.00 -0.00 -0.00 9 1 -0.10 0.04 -0.00 0.42 -0.19 0.00 0.00 -0.00 -0.00 10 1 -0.11 -0.09 0.17 -0.21 -0.21 0.35 -0.32 -0.31 0.52 11 1 0.62 -0.24 -0.01 -0.14 0.06 -0.01 -0.16 0.07 -0.01 12 1 -0.00 -0.00 -0.02 -0.00 -0.01 -0.03 -0.00 -0.01 -0.04 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 -0.00 -0.00 0.02 -0.00 -0.01 0.03 0.00 0.01 -0.04 16 1 0.62 -0.24 0.01 -0.14 0.06 0.01 0.16 -0.07 -0.01 17 1 -0.11 -0.09 -0.17 -0.21 -0.21 -0.35 0.32 0.31 0.52 40 41 42 A' A' A" Frequencies -- 3053.2157 3082.9108 3133.5503 Red. masses -- 1.0785 1.1031 1.0825 Frc consts -- 5.9238 6.1770 6.2624 IR Inten -- 73.5000 39.4854 0.1740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.03 -0.01 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 -0.01 0.03 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.04 -0.02 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.02 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 6 6 -0.03 -0.01 0.03 -0.01 0.00 0.00 -0.00 -0.00 0.00 7 6 -0.03 -0.04 -0.00 -0.06 0.07 0.00 -0.00 -0.00 -0.00 8 1 0.05 0.60 -0.00 -0.06 -0.55 -0.00 0.00 0.00 0.00 9 1 0.32 -0.14 0.00 0.75 -0.30 -0.00 0.00 -0.00 0.00 10 1 0.22 0.22 -0.37 0.01 0.01 -0.02 0.01 0.01 -0.02 11 1 0.12 -0.05 0.01 0.11 -0.04 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.04 0.00 0.00 0.00 -0.01 -0.09 -0.38 13 1 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.53 0.23 14 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.53 0.23 15 1 0.00 0.01 -0.04 0.00 0.00 -0.00 0.01 0.09 -0.38 16 1 0.12 -0.05 -0.01 0.11 -0.04 -0.00 -0.00 -0.00 0.00 17 1 0.22 0.22 0.37 0.01 0.01 0.02 -0.01 -0.01 -0.02 43 44 45 A' A" A' Frequencies -- 3142.1211 3157.1660 3168.9212 Red. masses -- 1.0850 1.0928 1.0940 Frc consts -- 6.3114 6.4180 6.4727 IR Inten -- 3.8685 66.2692 45.2041 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 -0.01 0.05 0.00 0.01 -0.05 -0.00 -0.01 0.04 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 -0.00 -0.05 0.02 4 6 0.00 0.03 0.01 -0.00 -0.03 -0.01 -0.00 -0.05 -0.02 5 6 -0.00 -0.01 -0.05 -0.00 -0.01 -0.05 -0.00 -0.01 -0.04 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 9 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 -0.02 -0.02 0.03 -0.02 -0.02 0.03 -0.01 -0.02 0.02 11 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 12 1 0.02 0.14 0.56 0.02 0.14 0.57 0.01 0.09 0.39 13 1 -0.01 -0.37 -0.16 0.01 0.36 0.16 0.02 0.53 0.24 14 1 -0.01 -0.37 0.16 -0.01 -0.36 0.16 0.02 0.53 -0.24 15 1 0.02 0.14 -0.56 -0.02 -0.14 0.57 0.01 0.09 -0.39 16 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 17 1 -0.02 -0.02 -0.03 0.02 0.02 0.03 -0.01 -0.02 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 94.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 531.239395 549.992909 1013.736634 X -0.000000 0.135405 0.990790 Y -0.000000 0.990790 -0.135405 Z 1.000000 0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16304 0.15748 0.08544 Rotational constants (GHZ): 3.39723 3.28139 1.78029 Zero-point vibrational energy 399486.2 (Joules/Mol) 95.47950 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.40 348.88 500.63 531.06 555.41 (Kelvin) 751.18 846.17 1006.59 1110.19 1120.15 1228.34 1272.72 1288.28 1320.57 1394.67 1437.79 1453.47 1539.38 1561.73 1581.58 1704.71 1818.22 1864.97 1869.53 1874.78 2005.91 2009.62 2031.87 2084.72 2130.74 2154.89 2168.76 2186.40 2437.76 2489.42 4313.74 4324.04 4364.68 4377.74 4392.90 4435.62 4508.48 4520.81 4542.46 4559.37 Zero-point correction= 0.152156 (Hartree/Particle) Thermal correction to Energy= 0.158542 Thermal correction to Enthalpy= 0.159486 Thermal correction to Gibbs Free Energy= 0.121591 Sum of electronic and zero-point Energies= -272.578754 Sum of electronic and thermal Energies= -272.572368 Sum of electronic and thermal Enthalpies= -272.571424 Sum of electronic and thermal Free Energies= -272.609319 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.487 24.512 79.756 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.536 Rotational 0.889 2.981 27.185 Vibrational 97.709 18.550 13.036 Vibration 1 0.595 1.977 4.778 Vibration 2 0.659 1.775 1.785 Vibration 3 0.726 1.579 1.175 Vibration 4 0.741 1.536 1.084 Vibration 5 0.755 1.500 1.015 Vibration 6 0.877 1.201 0.605 Vibration 7 0.945 1.057 0.471 Q Log10(Q) Ln(Q) Total Bot 0.117992D-55 -55.928146 -128.779315 Total V=0 0.114504D+15 14.058820 32.371630 Vib (Bot) 0.168863D-68 -68.772466 -158.354454 Vib (Bot) 1 0.405194D+01 0.607663 1.399195 Vib (Bot) 2 0.807710D+00 -0.092745 -0.213553 Vib (Bot) 3 0.530939D+00 -0.274955 -0.633108 Vib (Bot) 4 0.493543D+00 -0.306675 -0.706146 Vib (Bot) 5 0.466393D+00 -0.331248 -0.762726 Vib (Bot) 6 0.308572D+00 -0.510644 -1.175801 Vib (Bot) 7 0.256994D+00 -0.590078 -1.358704 Vib (V=0) 0.163870D+02 1.214501 2.796491 Vib (V=0) 1 0.458267D+01 0.661119 1.522282 Vib (V=0) 2 0.144994D+01 0.161351 0.371525 Vib (V=0) 3 0.122931D+01 0.089662 0.206455 Vib (V=0) 4 0.120256D+01 0.080105 0.184449 Vib (V=0) 5 0.118376D+01 0.073262 0.168693 Vib (V=0) 6 0.108755D+01 0.036450 0.083929 Vib (V=0) 7 0.106218D+01 0.026198 0.060323 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358664D+08 7.554688 17.395311 Rotational 0.194819D+06 5.289632 12.179827 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034452 -0.000045913 -0.000143168 2 6 0.000014911 0.000004497 0.000119789 3 6 0.000043420 0.000032211 -0.000004554 4 6 -0.000041081 0.000033622 0.000011202 5 6 0.000029405 0.000004255 0.000117086 6 6 -0.000020947 -0.000046139 -0.000145686 7 6 0.000003598 0.000019307 0.000017566 8 1 0.000007696 -0.000005142 0.000041732 9 1 -0.000000624 0.000002460 -0.000003566 10 1 -0.000021470 0.000003497 0.000039579 11 1 0.000019622 0.000020407 0.000013408 12 1 -0.000023017 -0.000017513 -0.000036672 13 1 -0.000002458 -0.000005530 -0.000016600 14 1 -0.000003868 -0.000005507 -0.000016337 15 1 0.000007680 -0.000018026 -0.000042396 16 1 -0.000012803 0.000020948 0.000019455 17 1 0.000034389 0.000002565 0.000029163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145686 RMS 0.000043437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064099 RMS 0.000018294 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00031 0.00421 0.00865 0.01065 0.01693 Eigenvalues --- 0.01947 0.02198 0.02805 0.03408 0.03528 Eigenvalues --- 0.04004 0.04343 0.04385 0.05399 0.06941 Eigenvalues --- 0.08135 0.08417 0.08574 0.09590 0.11076 Eigenvalues --- 0.12489 0.12539 0.13329 0.13685 0.16579 Eigenvalues --- 0.16613 0.18320 0.18707 0.26796 0.27261 Eigenvalues --- 0.28361 0.30245 0.31922 0.32216 0.32886 Eigenvalues --- 0.33226 0.33405 0.33427 0.33989 0.35119 Eigenvalues --- 0.35146 0.35223 0.35375 0.57204 0.58110 Angle between quadratic step and forces= 66.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052140 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84518 0.00006 0.00000 0.00028 0.00028 2.84547 R2 2.90228 -0.00001 0.00000 -0.00009 -0.00009 2.90219 R3 2.08286 -0.00003 0.00000 -0.00010 -0.00010 2.08276 R4 2.07700 -0.00004 0.00000 -0.00009 -0.00009 2.07691 R5 2.54316 -0.00001 0.00000 -0.00004 -0.00004 2.54313 R6 2.05976 -0.00002 0.00000 -0.00006 -0.00006 2.05970 R7 2.76827 -0.00005 0.00000 -0.00012 -0.00012 2.76815 R8 2.05928 -0.00002 0.00000 -0.00004 -0.00004 2.05924 R9 2.54316 -0.00001 0.00000 -0.00004 -0.00004 2.54313 R10 2.05928 -0.00002 0.00000 -0.00004 -0.00004 2.05924 R11 2.84518 0.00006 0.00000 0.00028 0.00028 2.84547 R12 2.05976 -0.00002 0.00000 -0.00006 -0.00006 2.05970 R13 2.90228 -0.00001 0.00000 -0.00009 -0.00009 2.90219 R14 2.07700 -0.00004 0.00000 -0.00009 -0.00009 2.07691 R15 2.08286 -0.00003 0.00000 -0.00010 -0.00010 2.08276 R16 2.07440 -0.00004 0.00000 -0.00011 -0.00011 2.07429 R17 2.07344 0.00000 0.00000 0.00000 0.00000 2.07344 A1 2.03054 -0.00002 0.00000 -0.00020 -0.00020 2.03034 A2 1.90718 0.00000 0.00000 0.00007 0.00007 1.90725 A3 1.88467 -0.00001 0.00000 -0.00033 -0.00033 1.88434 A4 1.91081 0.00002 0.00000 0.00042 0.00042 1.91123 A5 1.88905 0.00001 0.00000 -0.00010 -0.00010 1.88895 A6 1.83090 0.00000 0.00000 0.00017 0.00017 1.83107 A7 2.24152 0.00002 0.00000 0.00009 0.00009 2.24160 A8 2.00604 -0.00004 0.00000 -0.00037 -0.00037 2.00567 A9 2.03563 0.00003 0.00000 0.00028 0.00028 2.03591 A10 2.27080 -0.00000 0.00000 -0.00003 -0.00003 2.27077 A11 2.02758 -0.00001 0.00000 -0.00007 -0.00007 2.02752 A12 1.98443 0.00001 0.00000 0.00007 0.00007 1.98450 A13 2.27080 -0.00000 0.00000 -0.00003 -0.00003 2.27077 A14 1.98443 0.00001 0.00000 0.00007 0.00007 1.98450 A15 2.02758 -0.00001 0.00000 -0.00007 -0.00007 2.02752 A16 2.24152 0.00002 0.00000 0.00009 0.00009 2.24160 A17 2.03563 0.00003 0.00000 0.00028 0.00028 2.03591 A18 2.00604 -0.00004 0.00000 -0.00037 -0.00037 2.00567 A19 2.03054 -0.00002 0.00000 -0.00020 -0.00020 2.03034 A20 1.88467 -0.00001 0.00000 -0.00033 -0.00033 1.88434 A21 1.90718 0.00000 0.00000 0.00007 0.00007 1.90725 A22 1.88905 0.00001 0.00000 -0.00010 -0.00010 1.88895 A23 1.91081 0.00002 0.00000 0.00042 0.00042 1.91123 A24 1.83090 0.00000 0.00000 0.00017 0.00017 1.83107 A25 2.02089 -0.00000 0.00000 0.00018 0.00018 2.02107 A26 1.88528 -0.00000 0.00000 0.00000 0.00000 1.88528 A27 1.90312 0.00000 0.00000 -0.00007 -0.00007 1.90305 A28 1.88528 -0.00000 0.00000 0.00000 0.00000 1.88528 A29 1.90312 0.00000 0.00000 -0.00007 -0.00007 1.90305 A30 1.85950 -0.00000 0.00000 -0.00006 -0.00006 1.85944 D1 -0.49572 0.00000 0.00000 0.00103 0.00103 -0.49469 D2 2.64558 0.00000 0.00000 0.00093 0.00093 2.64651 D3 1.67838 0.00001 0.00000 0.00150 0.00150 1.67988 D4 -1.46350 0.00001 0.00000 0.00141 0.00141 -1.46210 D5 -2.62255 0.00001 0.00000 0.00156 0.00156 -2.62098 D6 0.51875 0.00001 0.00000 0.00147 0.00147 0.52022 D7 1.18867 0.00001 0.00000 0.00008 0.00008 1.18875 D8 -2.97871 0.00001 0.00000 0.00020 0.00020 -2.97851 D9 -0.96455 0.00001 0.00000 0.00010 0.00010 -0.96445 D10 -0.98357 0.00001 0.00000 -0.00022 -0.00022 -0.98379 D11 1.13223 0.00000 0.00000 -0.00009 -0.00009 1.13214 D12 -3.13679 0.00000 0.00000 -0.00020 -0.00020 -3.13699 D13 -2.97000 -0.00001 0.00000 -0.00058 -0.00058 -2.97058 D14 -0.85420 -0.00001 0.00000 -0.00045 -0.00045 -0.85465 D15 1.15997 -0.00001 0.00000 -0.00056 -0.00056 1.15941 D16 -0.04038 -0.00001 0.00000 -0.00122 -0.00122 -0.04160 D17 3.13260 0.00000 0.00000 -0.00026 -0.00026 3.13234 D18 3.10151 -0.00001 0.00000 -0.00113 -0.00113 3.10039 D19 -0.00869 0.00000 0.00000 -0.00016 -0.00016 -0.00885 D20 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D21 -3.11083 0.00001 0.00000 0.00095 0.00095 -3.10988 D22 3.11083 -0.00001 0.00000 -0.00095 -0.00095 3.10988 D23 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.04038 0.00001 0.00000 0.00122 0.00122 0.04160 D25 -3.10151 0.00001 0.00000 0.00113 0.00113 -3.10039 D26 -3.13260 -0.00000 0.00000 0.00026 0.00026 -3.13234 D27 0.00869 -0.00000 0.00000 0.00016 0.00016 0.00885 D28 0.49572 -0.00000 0.00000 -0.00103 -0.00103 0.49469 D29 2.62255 -0.00001 0.00000 -0.00156 -0.00156 2.62098 D30 -1.67838 -0.00001 0.00000 -0.00150 -0.00150 -1.67988 D31 -2.64558 -0.00000 0.00000 -0.00093 -0.00093 -2.64651 D32 -0.51875 -0.00001 0.00000 -0.00147 -0.00147 -0.52022 D33 1.46350 -0.00001 0.00000 -0.00141 -0.00141 1.46210 D34 -1.18867 -0.00001 0.00000 -0.00008 -0.00008 -1.18875 D35 2.97871 -0.00001 0.00000 -0.00020 -0.00020 2.97851 D36 0.96455 -0.00001 0.00000 -0.00010 -0.00010 0.96445 D37 2.97000 0.00001 0.00000 0.00058 0.00058 2.97058 D38 0.85420 0.00001 0.00000 0.00045 0.00045 0.85465 D39 -1.15997 0.00001 0.00000 0.00056 0.00056 -1.15941 D40 0.98357 -0.00001 0.00000 0.00022 0.00022 0.98379 D41 -1.13223 -0.00000 0.00000 0.00009 0.00009 -1.13214 D42 3.13679 -0.00000 0.00000 0.00020 0.00020 3.13699 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002151 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-1.997437D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5058 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.5358 -DE/DX = 0.0 ! ! R3 R(1,16) 1.1021 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3458 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0899 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4648 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3458 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0897 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5058 -DE/DX = 0.0001 ! ! R12 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,7) 1.5358 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0991 -DE/DX = 0.0 ! ! R15 R(6,11) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0977 -DE/DX = 0.0 ! ! R17 R(7,9) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.3299 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.2772 -DE/DX = 0.0 ! ! A3 A(2,1,17) 107.9646 -DE/DX = 0.0 ! ! A4 A(7,1,16) 109.5054 -DE/DX = 0.0 ! ! A5 A(7,1,17) 108.2288 -DE/DX = 0.0 ! ! A6 A(16,1,17) 104.9125 -DE/DX = 0.0 ! ! A7 A(1,2,3) 128.4344 -DE/DX = 0.0 ! ! A8 A(1,2,15) 114.9163 -DE/DX = 0.0 ! ! A9 A(3,2,15) 116.6493 -DE/DX = 0.0 ! ! A10 A(2,3,4) 130.1058 -DE/DX = 0.0 ! ! A11 A(2,3,14) 116.1683 -DE/DX = 0.0 ! ! A12 A(4,3,14) 113.7035 -DE/DX = 0.0 ! ! A13 A(3,4,5) 130.1058 -DE/DX = 0.0 ! ! A14 A(3,4,13) 113.7035 -DE/DX = 0.0 ! ! A15 A(5,4,13) 116.1683 -DE/DX = 0.0 ! ! A16 A(4,5,6) 128.4344 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.6493 -DE/DX = 0.0 ! ! A18 A(6,5,12) 114.9163 -DE/DX = 0.0 ! ! A19 A(5,6,7) 116.3299 -DE/DX = 0.0 ! ! A20 A(5,6,10) 107.9646 -DE/DX = 0.0 ! ! A21 A(5,6,11) 109.2772 -DE/DX = 0.0 ! ! A22 A(7,6,10) 108.2288 -DE/DX = 0.0 ! ! A23 A(7,6,11) 109.5054 -DE/DX = 0.0 ! ! A24 A(10,6,11) 104.9125 -DE/DX = 0.0 ! ! A25 A(1,7,6) 115.7989 -DE/DX = 0.0 ! ! A26 A(1,7,8) 108.0187 -DE/DX = 0.0 ! ! A27 A(1,7,9) 109.0366 -DE/DX = 0.0 ! ! A28 A(6,7,8) 108.0187 -DE/DX = 0.0 ! ! A29 A(6,7,9) 109.0366 -DE/DX = 0.0 ! ! A30 A(8,7,9) 106.5382 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -28.3437 -DE/DX = 0.0 ! ! D2 D(7,1,2,15) 151.634 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 96.2503 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -83.772 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -150.1714 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 29.8064 -DE/DX = 0.0 ! ! D7 D(2,1,7,6) 68.1103 -DE/DX = 0.0 ! ! D8 D(2,1,7,8) -170.656 -DE/DX = 0.0 ! ! D9 D(2,1,7,9) -55.259 -DE/DX = 0.0 ! ! D10 D(16,1,7,6) -56.367 -DE/DX = 0.0 ! ! D11 D(16,1,7,8) 64.8667 -DE/DX = 0.0 ! ! D12 D(16,1,7,9) -179.7363 -DE/DX = 0.0 ! ! D13 D(17,1,7,6) -170.2015 -DE/DX = 0.0 ! ! D14 D(17,1,7,8) -48.9678 -DE/DX = 0.0 ! ! D15 D(17,1,7,9) 66.4292 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -2.3834 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) 179.4701 -DE/DX = 0.0 ! ! D18 D(15,2,3,4) 177.6392 -DE/DX = 0.0 ! ! D19 D(15,2,3,14) -0.5073 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -178.1832 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 178.1832 -DE/DX = 0.0 ! ! D23 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 2.3834 -DE/DX = 0.0 ! ! D25 D(3,4,5,12) -177.6392 -DE/DX = 0.0 ! ! D26 D(13,4,5,6) -179.4701 -DE/DX = 0.0 ! ! D27 D(13,4,5,12) 0.5073 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) 28.3437 -DE/DX = 0.0 ! ! D29 D(4,5,6,10) 150.1714 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) -96.2503 -DE/DX = 0.0 ! ! D31 D(12,5,6,7) -151.634 -DE/DX = 0.0 ! ! D32 D(12,5,6,10) -29.8064 -DE/DX = 0.0 ! ! D33 D(12,5,6,11) 83.772 -DE/DX = 0.0 ! ! D34 D(5,6,7,1) -68.1103 -DE/DX = 0.0 ! ! D35 D(5,6,7,8) 170.656 -DE/DX = 0.0 ! ! D36 D(5,6,7,9) 55.259 -DE/DX = 0.0 ! ! D37 D(10,6,7,1) 170.2015 -DE/DX = 0.0 ! ! D38 D(10,6,7,8) 48.9678 -DE/DX = 0.0 ! ! D39 D(10,6,7,9) -66.4292 -DE/DX = 0.0 ! ! D40 D(11,6,7,1) 56.367 -DE/DX = 0.0 ! ! D41 D(11,6,7,8) -64.8667 -DE/DX = 0.0 ! ! D42 D(11,6,7,9) 179.7363 -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 0.248777D+00 0.632328D+00 0.210922D+01 x -0.456994D-01 -0.116156D+00 -0.387455D+00 y -0.713283D-02 -0.181298D-01 -0.604746D-01 z -0.244440D+00 -0.621304D+00 -0.207245D+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 0.703067D+02 0.104184D+02 0.115920D+02 aniso 0.422455D+02 0.626014D+01 0.696535D+01 xx 0.879122D+02 0.130272D+02 0.144948D+02 yx -0.947738D+00 -0.140440D+00 -0.156261D+00 yy 0.425727D+02 0.630862D+01 0.701929D+01 zx -0.146469D+01 -0.217045D+00 -0.241495D+00 zy -0.996131D+00 -0.147611D+00 -0.164240D+00 zz 0.804354D+02 0.119193D+02 0.132620D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05843452 -0.03288301 -0.00939832 6 -0.62425283 0.09082104 -2.79500830 6 1.01355011 0.14234589 -4.73990566 6 3.78155968 0.18044871 -4.73990566 6 5.42016031 0.17402496 -2.79500830 6 4.85796142 0.03479327 -0.00939832 6 2.41828532 -1.34458013 0.74461281 1 2.42143268 -1.57322293 2.80637281 1 2.44458090 -3.25484351 -0.06121426 1 6.45474696 -0.91368479 0.92044177 1 4.84164209 1.95984405 0.78572279 1 7.42079532 0.28247354 -3.27284339 1 4.60800641 0.27789912 -6.62355386 1 0.18473414 0.21701089 -6.62355386 1 -2.62711491 0.14415978 -3.27284339 1 -0.09510962 1.89188757 0.78572279 1 -1.62850757 -1.02495423 0.92044177 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.248777D+00 0.632328D+00 0.210922D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.248777D+00 0.632328D+00 0.210922D+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 0.703067D+02 0.104184D+02 0.115920D+02 aniso 0.422455D+02 0.626014D+01 0.696535D+01 xx 0.881925D+02 0.130688D+02 0.145410D+02 yx 0.626809D+00 0.928836D-01 0.103347D+00 yy 0.426660D+02 0.632245D+01 0.703468D+01 zx 0.306795D-01 0.454623D-02 0.505836D-02 zy -0.222873D+01 -0.330264D+00 -0.367469D+00 zz 0.800617D+02 0.118639D+02 0.132004D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-49\Freq\RB3LYP\6-31G(d)\C7H10\AVANAARTSEN\06-Apr-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C7H10\\0,1\C,-0.0295285427,0.0176184668,0.0100680427\C,-0.052893 682,-0.0047561349,1.515327358\C,0.9881743779,-0.0048044088,2.368153177 1\C,2.4280644637,-0.0288504743,2.0996593145\C,3.0913478157,-0.05726475 19,0.9290259777\C,2.5279300217,-0.0250909155,-0.466816919\C,1.18364798 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SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 7 minutes 33.0 seconds. Elapsed time: 0 days 0 hours 7 minutes 32.7 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 21:12:54 2019.