Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/611209/Gau-25051.inp" -scrdir="/scratch/webmo-5066/611209/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25052. 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 22-Apr-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ----- C8H12 ----- 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 6 B6 5 A5 4 D4 0 C 1 B7 2 A6 3 D5 0 H 8 B8 1 A7 2 D6 0 H 8 B9 1 A8 2 D7 0 H 7 B10 8 A9 1 D8 0 H 6 B11 7 A10 8 D9 0 H 5 B12 6 A11 7 D10 0 H 5 B13 6 A12 7 D11 0 H 4 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 3 A16 4 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.51311 B2 1.33794 B3 1.51311 B4 1.56342 B5 1.51311 B6 1.33794 B7 1.56342 B8 1.09824 B9 1.09605 B10 1.0902 B11 1.0902 B12 1.09824 B13 1.09605 B14 1.09605 B15 1.09824 B16 1.0902 B17 1.0902 B18 1.09605 B19 1.09824 A1 127.1605 A2 127.1605 A3 114.00384 A4 114.00384 A5 127.1605 A6 114.00384 A7 108.54401 A8 108.79125 A9 115.56968 A10 117.24524 A11 110.53558 A12 108.3675 A13 108.79125 A14 108.54401 A15 117.24524 A16 117.24524 A17 108.3675 A18 110.53558 D1 0. D2 -70.27389 D3 97.21181 D4 -70.27389 D5 70.27389 D6 26.45798 D7 141.73171 D8 -107.85972 D9 -178.1063 D10 52.31274 D11 168.43419 D12 -141.73171 D13 -26.45798 D14 -178.1063 D15 178.1063 D16 -168.43419 D17 -52.31274 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 1.513114 3 6 0 1.066267 0.000000 2.321296 4 6 0 2.523079 0.000000 1.912381 5 6 0 3.005134 -1.344398 1.276386 6 6 0 3.005134 -1.344398 -0.236728 7 6 0 1.938867 -1.344398 -1.044910 8 6 0 0.482055 -1.344398 -0.635995 9 1 0 0.281057 -2.158271 0.073466 10 1 0 -0.125879 -1.552954 -1.523831 11 1 0 2.126271 -1.312369 -2.118403 12 1 0 3.988038 -1.312369 -0.707267 13 1 0 2.376391 -2.158271 1.661635 14 1 0 4.024228 -1.552954 1.621764 15 1 0 3.131013 0.208556 2.800217 16 1 0 2.724077 0.813873 1.202920 17 1 0 0.878863 -0.032029 3.394789 18 1 0 -0.982904 -0.032029 1.983653 19 1 0 -1.019094 0.208556 -0.345378 20 1 0 0.628743 0.813873 -0.385249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513114 0.000000 3 C 2.554474 1.337940 0.000000 4 C 3.165932 2.554474 1.513114 0.000000 5 C 3.530920 3.300648 2.580397 1.563417 0.000000 6 C 3.300648 3.728295 3.479957 2.580397 1.513114 7 C 2.580397 3.479957 3.728295 3.300648 2.554474 8 C 1.563417 2.580397 3.300648 3.530920 3.165932 9 H 2.177733 2.609542 3.213631 3.614747 3.087070 10 H 2.179352 3.413290 4.314844 4.608275 4.205705 11 H 3.275816 4.408089 4.749405 4.257580 3.506853 12 H 4.257580 4.749405 4.408089 3.275816 2.214047 13 H 3.614747 3.213631 2.609542 2.177733 1.098237 14 H 4.608275 4.314844 3.413290 2.179352 1.096054 15 H 4.205705 3.391663 2.129798 1.096054 2.179352 16 H 3.087070 2.859931 2.159048 1.098237 2.177733 17 H 3.506853 2.077048 1.090199 2.214047 3.275816 18 H 2.214047 1.090199 2.077048 3.506853 4.257580 19 H 1.096054 2.129798 3.391663 4.205705 4.608275 20 H 1.098237 2.159048 2.859931 3.087070 3.614747 6 7 8 9 10 6 C 0.000000 7 C 1.337940 0.000000 8 C 2.554474 1.513114 0.000000 9 H 2.859931 2.159048 1.098237 0.000000 10 H 3.391663 2.129798 1.096054 1.755951 0.000000 11 H 2.077048 1.090199 2.214047 2.987416 2.341704 12 H 1.090199 2.077048 3.506853 3.881598 4.201068 13 H 2.159048 2.859931 3.087070 2.629202 4.095725 14 H 2.129798 3.391663 4.205705 4.095725 5.207510 15 H 3.413290 4.314844 4.608275 4.599923 5.692773 16 H 2.609542 3.213631 3.614747 4.009694 4.599923 17 H 4.408089 4.749405 4.257580 3.988667 5.245526 18 H 4.749405 4.408089 3.275816 3.125270 3.917926 19 H 4.314844 3.413290 2.179352 2.732708 2.299892 20 H 3.213631 2.609542 2.177733 3.027365 2.732708 11 12 13 14 15 11 H 0.000000 12 H 2.336126 0.000000 13 H 3.881598 2.987416 0.000000 14 H 4.201068 2.341704 1.755951 0.000000 15 H 5.245526 3.917926 2.732708 2.299892 0.000000 16 H 3.988667 3.125270 3.027365 2.732708 1.755951 17 H 5.795738 5.304064 3.125270 3.917926 2.341704 18 H 5.304064 5.795738 3.988667 5.245526 4.201068 19 H 3.917926 5.245526 4.599923 5.692773 5.207510 20 H 3.125270 3.988667 4.009694 4.599923 4.095725 16 17 18 19 20 16 H 0.000000 17 H 2.987416 0.000000 18 H 3.881598 2.336126 0.000000 19 H 4.095725 4.201068 2.341704 0.000000 20 H 2.629202 3.881598 2.987416 1.755951 0.000000 Stoichiometry C8H12 Framework group C2H[X(C8H12)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335910 0.705856 -1.582966 2 6 0 -0.335910 1.707246 -0.668970 3 6 0 -0.335910 1.707246 0.668970 4 6 0 0.335910 0.705856 1.582966 5 6 0 -0.335910 -0.705856 1.582966 6 6 0 0.335910 -1.707246 0.668970 7 6 0 0.335910 -1.707246 -0.668970 8 6 0 -0.335910 -0.705856 -1.582966 9 1 0 -1.394415 -0.588933 -1.314601 10 1 0 -0.319492 -1.104672 -2.603755 11 1 0 0.902204 -2.493853 -1.168063 12 1 0 0.902204 -2.493853 1.168063 13 1 0 -1.394415 -0.588933 1.314601 14 1 0 -0.319492 -1.104672 2.603755 15 1 0 0.319492 1.104672 2.603755 16 1 0 1.394415 0.588933 1.314601 17 1 0 -0.902204 2.493853 1.168063 18 1 0 -0.902204 2.493853 -1.168063 19 1 0 0.319492 1.104672 -2.603755 20 1 0 1.394415 0.588933 -1.314601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5077708 2.3227995 1.3328920 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of AG symmetry. There are 36 symmetry adapted cartesian basis functions of BG symmetry. There are 36 symmetry adapted cartesian basis functions of AU symmetry. There are 36 symmetry adapted cartesian basis functions of BU symmetry. There are 36 symmetry adapted basis functions of AG symmetry. There are 36 symmetry adapted basis functions of BG symmetry. There are 36 symmetry adapted basis functions of AU symmetry. There are 36 symmetry adapted basis functions of BU symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.3855282917 Hartrees. NAtoms= 20 NActive= 20 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 2.67D-03 NBF= 36 36 36 36 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 36 36 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 (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (AU) (BG) (AG) (BG) (BU) (AU) (BU) (AG) Virtual (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AU) (BG) (BU) (BG) (AG) (AU) (BG) (BU) (AU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (AG) (BG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (AG) (AU) (BG) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (BU) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (AG) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (AU) (BG) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AG) (AU) (AU) (BG) (BU) (BG) (AU) (BG) (AU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=68158191. 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) = -312.026395139 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 144 NOA= 30 NOB= 30 NVA= 114 NVB= 114 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in symmetry-blocked form, NReq=68165973. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.14D-13 3.33D-08 XBig12= 1.64D+01 2.26D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.14D-13 3.33D-08 XBig12= 4.78D-02 1.37D-01. 3 vectors produced by pass 2 Test12= 1.14D-13 3.33D-08 XBig12= 1.03D-04 2.83D-03. 3 vectors produced by pass 3 Test12= 1.14D-13 3.33D-08 XBig12= 1.22D-07 1.46D-04. 3 vectors produced by pass 4 Test12= 1.14D-13 3.33D-08 XBig12= 2.03D-10 5.08D-06. 3 vectors produced by pass 5 Test12= 1.14D-13 3.33D-08 XBig12= 2.84D-13 8.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.11D-17 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 158.4232 Anisotropy = 24.1049 XX= 150.8514 YX= 8.4984 ZX= -9.5241 XY= 7.4685 YY= 171.1035 ZY= -4.9536 XZ= -0.6867 YZ= 0.9372 ZZ= 153.3148 Eigenvalues: 145.6703 155.1062 174.4932 2 C Isotropic = 60.6498 Anisotropy = 145.7778 XX= 89.3455 YX= 92.7730 ZX= -22.4657 XY= 96.8627 YY= 25.9867 ZY= 16.6009 XZ= -13.8557 YZ= 19.5103 ZZ= 66.6171 Eigenvalues: -47.8828 71.9971 157.8350 3 C Isotropic = 60.6498 Anisotropy = 145.7778 XX= 89.3455 YX= 92.7730 ZX= 22.4657 XY= 96.8627 YY= 25.9867 ZY= -16.6009 XZ= 13.8557 YZ= -19.5103 ZZ= 66.6171 Eigenvalues: -47.8828 71.9971 157.8350 4 C Isotropic = 158.4232 Anisotropy = 24.1049 XX= 150.8514 YX= 8.4984 ZX= 9.5241 XY= 7.4685 YY= 171.1035 ZY= 4.9536 XZ= 0.6867 YZ= -0.9372 ZZ= 153.3148 Eigenvalues: 145.6703 155.1062 174.4932 5 C Isotropic = 158.4232 Anisotropy = 24.1049 XX= 150.8514 YX= 8.4984 ZX= -9.5241 XY= 7.4685 YY= 171.1035 ZY= -4.9536 XZ= -0.6867 YZ= 0.9372 ZZ= 153.3148 Eigenvalues: 145.6703 155.1062 174.4932 6 C Isotropic = 60.6498 Anisotropy = 145.7778 XX= 89.3455 YX= 92.7730 ZX= -22.4657 XY= 96.8627 YY= 25.9867 ZY= 16.6009 XZ= -13.8557 YZ= 19.5103 ZZ= 66.6171 Eigenvalues: -47.8828 71.9971 157.8350 7 C Isotropic = 60.6498 Anisotropy = 145.7778 XX= 89.3455 YX= 92.7730 ZX= 22.4657 XY= 96.8627 YY= 25.9867 ZY= -16.6009 XZ= 13.8557 YZ= -19.5103 ZZ= 66.6171 Eigenvalues: -47.8828 71.9971 157.8350 8 C Isotropic = 158.4232 Anisotropy = 24.1049 XX= 150.8514 YX= 8.4984 ZX= 9.5241 XY= 7.4685 YY= 171.1035 ZY= 4.9536 XZ= 0.6867 YZ= -0.9372 ZZ= 153.3148 Eigenvalues: 145.6703 155.1062 174.4932 9 H Isotropic = 29.9521 Anisotropy = 4.7033 XX= 32.5725 YX= 0.7222 ZX= 0.5199 XY= 1.7331 YY= 28.5594 ZY= 0.4821 XZ= 1.2022 YZ= -0.2557 ZZ= 28.7245 Eigenvalues: 28.1744 28.5943 33.0877 10 H Isotropic = 30.2600 Anisotropy = 8.9189 XX= 25.6720 YX= 0.4225 ZX= 2.3537 XY= -0.0379 YY= 31.1659 ZY= 3.3953 XZ= 0.7076 YZ= 2.9620 ZZ= 33.9420 Eigenvalues: 25.3682 29.2057 36.2059 11 H Isotropic = 26.0810 Anisotropy = 3.7637 XX= 23.8553 YX= -0.0539 ZX= 0.9623 XY= -1.1301 YY= 26.1621 ZY= -0.9573 XZ= 0.6279 YZ= -0.3182 ZZ= 28.2258 Eigenvalues: 23.6232 26.0298 28.5902 12 H Isotropic = 26.0810 Anisotropy = 3.7637 XX= 23.8553 YX= -0.0539 ZX= -0.9623 XY= -1.1301 YY= 26.1621 ZY= 0.9573 XZ= -0.6279 YZ= 0.3182 ZZ= 28.2258 Eigenvalues: 23.6232 26.0298 28.5902 13 H Isotropic = 29.9521 Anisotropy = 4.7033 XX= 32.5725 YX= 0.7222 ZX= -0.5199 XY= 1.7331 YY= 28.5594 ZY= -0.4821 XZ= -1.2022 YZ= 0.2557 ZZ= 28.7245 Eigenvalues: 28.1744 28.5943 33.0877 14 H Isotropic = 30.2600 Anisotropy = 8.9189 XX= 25.6720 YX= 0.4225 ZX= -2.3537 XY= -0.0379 YY= 31.1659 ZY= -3.3953 XZ= -0.7076 YZ= -2.9620 ZZ= 33.9420 Eigenvalues: 25.3682 29.2057 36.2059 15 H Isotropic = 30.2600 Anisotropy = 8.9189 XX= 25.6720 YX= 0.4225 ZX= 2.3537 XY= -0.0379 YY= 31.1659 ZY= 3.3953 XZ= 0.7076 YZ= 2.9620 ZZ= 33.9420 Eigenvalues: 25.3682 29.2057 36.2059 16 H Isotropic = 29.9521 Anisotropy = 4.7033 XX= 32.5725 YX= 0.7222 ZX= 0.5199 XY= 1.7331 YY= 28.5594 ZY= 0.4821 XZ= 1.2022 YZ= -0.2557 ZZ= 28.7245 Eigenvalues: 28.1744 28.5943 33.0877 17 H Isotropic = 26.0810 Anisotropy = 3.7637 XX= 23.8553 YX= -0.0539 ZX= 0.9623 XY= -1.1301 YY= 26.1621 ZY= -0.9573 XZ= 0.6279 YZ= -0.3182 ZZ= 28.2258 Eigenvalues: 23.6232 26.0298 28.5902 18 H Isotropic = 26.0810 Anisotropy = 3.7637 XX= 23.8553 YX= -0.0539 ZX= -0.9623 XY= -1.1301 YY= 26.1621 ZY= 0.9573 XZ= -0.6279 YZ= 0.3182 ZZ= 28.2258 Eigenvalues: 23.6232 26.0298 28.5902 19 H Isotropic = 30.2600 Anisotropy = 8.9189 XX= 25.6720 YX= 0.4225 ZX= -2.3537 XY= -0.0379 YY= 31.1659 ZY= -3.3953 XZ= -0.7076 YZ= -2.9620 ZZ= 33.9420 Eigenvalues: 25.3682 29.2057 36.2059 20 H Isotropic = 29.9521 Anisotropy = 4.7033 XX= 32.5725 YX= 0.7222 ZX= -0.5199 XY= 1.7331 YY= 28.5594 ZY= -0.4821 XZ= -1.2022 YZ= 0.2557 ZZ= 28.7245 Eigenvalues: 28.1744 28.5943 33.0877 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 (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (BU) (AG) Virtual (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BG) (AU) (BU) (BU) (AG) (BG) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (AU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (BU) (BG) (AU) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (AG) (AU) (BG) (BU) (BG) (AU) (BG) (AU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18254 -10.18253 -10.18237 -10.18236 -10.17647 Alpha occ. eigenvalues -- -10.17646 -10.17562 -10.17562 -0.81658 -0.76706 Alpha occ. eigenvalues -- -0.76488 -0.67535 -0.65953 -0.59548 -0.52123 Alpha occ. eigenvalues -- -0.50979 -0.49017 -0.46192 -0.43556 -0.42173 Alpha occ. eigenvalues -- -0.39389 -0.37952 -0.37184 -0.35947 -0.35277 Alpha occ. eigenvalues -- -0.33166 -0.32594 -0.30017 -0.24597 -0.22572 Alpha virt. eigenvalues -- 0.01417 0.03511 0.08056 0.11792 0.12065 Alpha virt. eigenvalues -- 0.12435 0.12693 0.17309 0.17816 0.19413 Alpha virt. eigenvalues -- 0.19624 0.19656 0.22389 0.22749 0.23374 Alpha virt. eigenvalues -- 0.25215 0.26413 0.28629 0.32839 0.35197 Alpha virt. eigenvalues -- 0.40843 0.43044 0.46326 0.52539 0.53083 Alpha virt. eigenvalues -- 0.54783 0.55149 0.56897 0.58853 0.60293 Alpha virt. eigenvalues -- 0.62898 0.64618 0.65616 0.67409 0.68008 Alpha virt. eigenvalues -- 0.68134 0.70155 0.74985 0.75989 0.77525 Alpha virt. eigenvalues -- 0.78271 0.83417 0.85354 0.86640 0.87181 Alpha virt. eigenvalues -- 0.88092 0.88858 0.89100 0.89840 0.91404 Alpha virt. eigenvalues -- 0.91905 0.94315 0.97071 0.97141 0.99464 Alpha virt. eigenvalues -- 1.02315 1.02624 1.09789 1.15205 1.18560 Alpha virt. eigenvalues -- 1.27047 1.27239 1.31828 1.40684 1.42601 Alpha virt. eigenvalues -- 1.47259 1.53596 1.58168 1.59896 1.68281 Alpha virt. eigenvalues -- 1.69113 1.71158 1.78002 1.78146 1.81055 Alpha virt. eigenvalues -- 1.83626 1.90294 1.91764 1.93628 1.97548 Alpha virt. eigenvalues -- 1.99091 1.99544 2.01695 2.09082 2.11959 Alpha virt. eigenvalues -- 2.13383 2.18004 2.18956 2.23374 2.32728 Alpha virt. eigenvalues -- 2.35435 2.36313 2.37163 2.43248 2.45121 Alpha virt. eigenvalues -- 2.50649 2.55769 2.56287 2.58212 2.59548 Alpha virt. eigenvalues -- 2.66045 2.72966 2.80448 2.82303 3.00240 Alpha virt. eigenvalues -- 3.01264 4.08120 4.16014 4.19437 4.32525 Alpha virt. eigenvalues -- 4.38156 4.45292 4.60155 4.61334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065211 0.381851 -0.047319 -0.009001 0.001584 -0.006862 2 C 0.381851 4.869305 0.691356 -0.047319 -0.006862 0.002604 3 C -0.047319 0.691356 4.869305 0.381851 -0.040735 -0.000962 4 C -0.009001 -0.047319 0.381851 5.065211 0.350588 -0.040735 5 C 0.001584 -0.006862 -0.040735 0.350588 5.065211 0.381851 6 C -0.006862 0.002604 -0.000962 -0.040735 0.381851 4.869305 7 C -0.040735 -0.000962 0.002604 -0.006862 -0.047319 0.691356 8 C 0.350588 -0.040735 -0.006862 0.001584 -0.009001 -0.047319 9 H -0.044914 -0.001736 0.001277 -0.000674 0.001778 -0.008828 10 H -0.034781 0.004558 0.000094 -0.000048 -0.000019 0.005377 11 H 0.002245 0.000006 -0.000074 -0.000091 0.006400 -0.035960 12 H -0.000091 -0.000074 0.000006 0.002245 -0.056738 0.361286 13 H -0.000674 0.001277 -0.001736 -0.044914 0.367433 -0.033432 14 H -0.000048 0.000094 0.004558 -0.034781 0.357975 -0.027397 15 H -0.000019 0.005377 -0.027397 0.357975 -0.034781 0.004558 16 H 0.001778 -0.008828 -0.033432 0.367433 -0.044914 -0.001736 17 H 0.006400 -0.035960 0.361286 -0.056738 0.002245 0.000006 18 H -0.056738 0.361286 -0.035960 0.006400 -0.000091 -0.000074 19 H 0.357975 -0.027397 0.005377 -0.000019 -0.000048 0.000094 20 H 0.367433 -0.033432 -0.008828 0.001778 -0.000674 0.001277 7 8 9 10 11 12 1 C -0.040735 0.350588 -0.044914 -0.034781 0.002245 -0.000091 2 C -0.000962 -0.040735 -0.001736 0.004558 0.000006 -0.000074 3 C 0.002604 -0.006862 0.001277 0.000094 -0.000074 0.000006 4 C -0.006862 0.001584 -0.000674 -0.000048 -0.000091 0.002245 5 C -0.047319 -0.009001 0.001778 -0.000019 0.006400 -0.056738 6 C 0.691356 -0.047319 -0.008828 0.005377 -0.035960 0.361286 7 C 4.869305 0.381851 -0.033432 -0.027397 0.361286 -0.035960 8 C 0.381851 5.065211 0.367433 0.357975 -0.056738 0.006400 9 H -0.033432 0.367433 0.585521 -0.034853 0.004673 -0.000084 10 H -0.027397 0.357975 -0.034853 0.608765 -0.007992 -0.000204 11 H 0.361286 -0.056738 0.004673 -0.007992 0.614813 -0.010961 12 H -0.035960 0.006400 -0.000084 -0.000204 -0.010961 0.614813 13 H -0.008828 0.001778 0.003549 0.000015 -0.000084 0.004673 14 H 0.005377 -0.000019 0.000015 0.000001 -0.000204 -0.007992 15 H 0.000094 -0.000048 0.000027 0.000001 0.000004 -0.000214 16 H 0.001277 -0.000674 0.000103 0.000027 -0.000142 0.001197 17 H -0.000074 -0.000091 -0.000142 0.000004 -0.000001 0.000003 18 H 0.000006 0.002245 0.001197 -0.000214 0.000003 -0.000001 19 H 0.004558 -0.034781 0.002037 -0.008092 -0.000214 0.000004 20 H -0.001736 -0.044914 0.005335 0.002037 0.001197 -0.000142 13 14 15 16 17 18 1 C -0.000674 -0.000048 -0.000019 0.001778 0.006400 -0.056738 2 C 0.001277 0.000094 0.005377 -0.008828 -0.035960 0.361286 3 C -0.001736 0.004558 -0.027397 -0.033432 0.361286 -0.035960 4 C -0.044914 -0.034781 0.357975 0.367433 -0.056738 0.006400 5 C 0.367433 0.357975 -0.034781 -0.044914 0.002245 -0.000091 6 C -0.033432 -0.027397 0.004558 -0.001736 0.000006 -0.000074 7 C -0.008828 0.005377 0.000094 0.001277 -0.000074 0.000006 8 C 0.001778 -0.000019 -0.000048 -0.000674 -0.000091 0.002245 9 H 0.003549 0.000015 0.000027 0.000103 -0.000142 0.001197 10 H 0.000015 0.000001 0.000001 0.000027 0.000004 -0.000214 11 H -0.000084 -0.000204 0.000004 -0.000142 -0.000001 0.000003 12 H 0.004673 -0.007992 -0.000214 0.001197 0.000003 -0.000001 13 H 0.585521 -0.034853 0.002037 0.005335 0.001197 -0.000142 14 H -0.034853 0.608765 -0.008092 0.002037 -0.000214 0.000004 15 H 0.002037 -0.008092 0.608765 -0.034853 -0.007992 -0.000204 16 H 0.005335 0.002037 -0.034853 0.585521 0.004673 -0.000084 17 H 0.001197 -0.000214 -0.007992 0.004673 0.614813 -0.010961 18 H -0.000142 0.000004 -0.000204 -0.000084 -0.010961 0.614813 19 H 0.000027 0.000001 0.000001 0.000015 -0.000204 -0.007992 20 H 0.000103 0.000027 0.000015 0.003549 -0.000084 0.004673 19 20 1 C 0.357975 0.367433 2 C -0.027397 -0.033432 3 C 0.005377 -0.008828 4 C -0.000019 0.001778 5 C -0.000048 -0.000674 6 C 0.000094 0.001277 7 C 0.004558 -0.001736 8 C -0.034781 -0.044914 9 H 0.002037 0.005335 10 H -0.008092 0.002037 11 H -0.000214 0.001197 12 H 0.000004 -0.000142 13 H 0.000027 0.000103 14 H 0.000001 0.000027 15 H 0.000001 0.000015 16 H 0.000015 0.003549 17 H -0.000204 -0.000084 18 H -0.007992 0.004673 19 H 0.608765 -0.034853 20 H -0.034853 0.585521 Mulliken charges: 1 1 C -0.293885 2 C -0.114409 3 C -0.114409 4 C -0.293885 5 C -0.293885 6 C -0.114409 7 C -0.114409 8 C -0.293885 9 H 0.151718 10 H 0.134746 11 H 0.121831 12 H 0.121831 13 H 0.151718 14 H 0.134746 15 H 0.134746 16 H 0.151718 17 H 0.121831 18 H 0.121831 19 H 0.134746 20 H 0.151718 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007422 2 C 0.007422 3 C 0.007422 4 C -0.007422 5 C -0.007422 6 C 0.007422 7 C 0.007422 8 C -0.007422 Electronic spatial extent (au): = 967.7114 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3777 YY= -50.5830 ZZ= -46.5237 XY= -1.7795 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2162 YY= -1.4216 ZZ= 2.6377 XY= -1.7795 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.3600 YYYY= -614.4112 ZZZZ= -571.9121 XXXY= 32.3410 XXXZ= -0.0000 YYYX= 7.8067 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -122.9081 XXZZ= -122.3525 YYZZ= -189.6295 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 6.2317 N-N= 3.633855282917D+02 E-N=-1.448168964649D+03 KE= 3.088789805742D+02 Symmetry AG KE= 8.078260271684D+01 Symmetry BG KE= 7.360300573840D+01 Symmetry AU KE= 7.607116137744D+01 Symmetry BU KE= 7.842221074154D+01 1\1\GINC-COMPUTE-2-39\SP\RB3LYP\6-31G(d)\C8H12\AVANAARTSEN\22-Apr-2019 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C8H12\\0,1\C\C,1,1.513113 589\C,2,1.33794,1,127.160499\C,3,1.513113589,2,127.160499,1,0.,0\C,4,1 .563417054,3,114.0038375,2,-70.2738903,0\C,5,1.513113589,4,114.0038375 ,3,97.21180708,0\C,6,1.33794,5,127.160499,4,-70.2738903,0\C,1,1.563417 054,2,114.0038375,3,70.2738903,0\H,8,1.098236585,1,108.5440104,2,26.45 797569,0\H,8,1.096053801,1,108.791254,2,141.7317103,0\H,7,1.090198739, 8,115.5696828,1,-107.8597246,0\H,6,1.090198739,7,117.2452374,8,-178.10 6302,0\H,5,1.098236585,6,110.5355757,7,52.31274138,0\H,5,1.096053801,6 ,108.367504,7,168.4341943,0\H,4,1.096053801,5,108.791254,6,-141.731710 3,0\H,4,1.098236585,5,108.5440104,6,-26.45797569,0\H,3,1.090198739,2,1 17.2452374,1,-178.106302,0\H,2,1.090198739,3,117.2452374,4,178.106302, 0\H,1,1.096053801,2,108.367504,3,-168.4341943,0\H,1,1.098236585,2,110. 5355757,3,-52.31274138,0\\Version=ES64L-G16RevB.01\State=1-AG\HF=-312. 0263951\RMSD=6.060e-09\Dipole=0.,0.,0.\Quadrupole=1.3238778,-2.1757936 ,0.8519158,0.345738,0.8407117,-0.4561457\PG=C02H [X(C8H12)]\\@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 53.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 53.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 21:32:10 2019.