Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611670/Gau-16508.inp" -scrdir="/scratch/webmo-13362/611670/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16509. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 2-Jun-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #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; --------------------------------- C6H12 trans 3-methyl-2-pentene Cs --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 3 A5 4 D4 0 C 7 B7 2 A6 3 D5 0 C 8 B8 7 A7 2 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 2 D10 0 H 7 B13 2 A12 3 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 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54064 B2 1.54064 B3 1.09594 B4 1.09773 B5 1.0963 B6 1.509 B7 1.33544 B8 1.50257 B9 1.09871 B10 1.09871 B11 1.09545 B12 1.09221 B13 1.09386 B14 1.09942 B15 1.09594 B16 1.0963 B17 1.09773 A1 110.69135 A2 111.135 A3 110.88754 A4 111.0302 A5 110.9154 A6 125.66493 A7 125.35736 A8 111.33469 A9 111.33469 A10 111.53557 A11 118.6435 A12 115.46716 A13 108.07252 A14 111.135 A15 111.0302 A16 110.88754 D1 177.50171 D2 -62.7207 D3 56.94887 D4 -58.93443 D5 118.28237 D6 180. D7 120.60221 D8 -120.60221 D9 0. D10 0. D11 -61.71763 D12 59.33303 D13 -177.50171 D14 -56.94887 D15 62.7207 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 1.540643 3 6 0 1.441267 0.000000 2.085004 4 1 0 1.450096 0.044558 3.180004 5 1 0 1.973490 -0.911530 1.783553 6 1 0 2.006499 0.857696 1.701927 7 6 0 -0.779303 -1.174552 2.079339 8 6 0 -1.876098 -1.099447 2.837503 9 6 0 -2.646907 -2.274045 3.370328 10 1 0 -2.686099 -2.261615 4.468273 11 1 0 -3.687879 -2.261615 3.019051 12 1 0 -2.197944 -3.223847 3.059980 13 1 0 -2.261750 -0.112977 3.104087 14 1 0 -0.389887 -2.160670 1.810153 15 1 0 -0.493395 0.921387 1.881704 16 1 0 -1.021250 0.044558 -0.395160 17 1 0 0.558083 0.857696 -0.393419 18 1 0 0.470059 -0.911530 -0.391381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540643 0.000000 3 C 2.534658 1.540643 0.000000 4 H 3.495310 2.189125 1.095942 0.000000 5 H 2.811870 2.187363 1.097735 1.771474 0.000000 6 H 2.767351 2.188080 1.096301 1.776369 1.771415 7 C 2.512078 1.508999 2.512078 2.769100 2.781104 8 C 3.574906 2.531872 3.574906 3.534066 3.995680 9 C 4.851444 3.940196 4.851444 4.711431 5.071723 10 H 5.682912 4.571767 5.275418 4.907768 5.544567 11 H 5.275418 4.571767 5.682912 5.634105 5.949815 12 H 4.958591 4.187187 4.958591 4.899497 4.937301 13 H 3.842347 2.751842 3.842347 3.715964 4.507633 14 H 2.845551 2.212044 2.845551 3.181989 2.673314 15 H 2.152487 1.099416 2.152487 2.496311 3.074856 16 H 1.095942 2.189125 3.495310 4.346188 3.824835 17 H 1.096301 2.188080 2.767351 3.771767 3.142092 18 H 1.097735 2.187363 2.811870 3.824835 2.643982 6 7 8 9 10 6 H 0.000000 7 C 3.468885 0.000000 8 C 4.493829 1.335445 0.000000 9 C 5.851970 2.522594 1.502574 0.000000 10 H 6.277201 3.244161 2.160126 1.098714 0.000000 11 H 6.625018 3.244161 2.160126 1.098714 1.761762 12 H 6.015034 2.678397 2.160129 1.095449 1.774112 13 H 4.596326 2.091578 1.092208 2.211209 2.580256 14 H 3.855503 1.093862 2.095344 2.746114 3.514027 15 H 2.507159 2.124562 2.628534 4.130908 4.650784 16 H 3.771767 2.769100 3.534066 4.711431 5.634105 17 H 2.547230 3.468885 4.493829 5.851970 6.625018 18 H 3.142092 2.781104 3.995680 5.071723 5.949815 11 12 13 14 15 11 H 0.000000 12 H 1.774112 0.000000 13 H 2.580256 3.111837 0.000000 14 H 3.514027 2.441615 3.061239 0.000000 15 H 4.650784 4.634305 2.385626 3.084624 0.000000 16 H 4.907768 4.899497 3.715964 3.181989 2.496311 17 H 6.277201 6.015034 4.596326 3.855503 2.507159 18 H 5.544567 4.937301 4.507633 2.673314 3.074856 16 17 18 16 H 0.000000 17 H 1.776369 0.000000 18 H 1.771474 1.771415 0.000000 Stoichiometry C6H12 Framework group CS[SG(C4H4),X(C2H8)] Deg. of freedom 28 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 0.240626 -1.774156 1.267329 2 6 0 -0.233776 -1.037678 0.000000 3 6 0 0.240626 -1.774156 -1.267329 4 1 0 -0.130078 -1.280945 -2.173094 5 1 0 1.336842 -1.792698 -1.321991 6 1 0 -0.110679 -2.812627 -1.273615 7 6 0 0.240626 0.394810 -0.000000 8 6 0 -0.544547 1.475049 -0.000000 9 6 0 -0.064515 2.898881 -0.000000 10 1 0 -0.430507 3.444107 -0.880881 11 1 0 -0.430507 3.444107 0.880881 12 1 0 1.029527 2.954389 -0.000000 13 1 0 -1.627736 1.334981 -0.000000 14 1 0 1.325997 0.530840 -0.000000 15 1 0 -1.333179 -1.032390 0.000000 16 1 0 -0.130078 -1.280945 2.173094 17 1 0 -0.110679 -2.812627 1.273615 18 1 0 1.336842 -1.792698 1.321991 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9930853 1.7042403 1.4991189 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 232.7068725052 Hartrees. NAtoms= 18 NActive= 18 NUniq= 13 SFac= 1.92D+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= 114 RedAO= T EigKep= 3.13D-03 NBF= 75 39 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 75 39 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=32774836. 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) = -235.854765381 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 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=34782386. 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= 7.20D-14 3.33D-08 XBig12= 7.17D+00 7.14D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.20D-14 3.33D-08 XBig12= 9.36D-03 3.95D-02. 3 vectors produced by pass 2 Test12= 7.20D-14 3.33D-08 XBig12= 2.64D-05 2.84D-03. 3 vectors produced by pass 3 Test12= 7.20D-14 3.33D-08 XBig12= 3.61D-08 6.83D-05. 3 vectors produced by pass 4 Test12= 7.20D-14 3.33D-08 XBig12= 3.32D-11 1.54D-06. 2 vectors produced by pass 5 Test12= 7.20D-14 3.33D-08 XBig12= 5.81D-14 1.01D-07. InvSVY: IOpt=1 It= 1 EMax= 2.62D-17 Solved reduced A of dimension 17 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 166.1477 Anisotropy = 31.7049 XX= 152.6850 YX= -5.0733 ZX= 8.1829 XY= -3.3884 YY= 166.4696 ZY= -11.7228 XZ= 3.3632 YZ= -10.7602 ZZ= 179.2885 Eigenvalues: 151.1581 160.0007 187.2842 2 C Isotropic = 153.6447 Anisotropy = 15.8840 XX= 150.9243 YX= 4.7798 ZX= 0.0000 XY= 5.2911 YY= 162.3290 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 147.6808 Eigenvalues: 147.6808 149.0192 164.2340 3 C Isotropic = 166.1477 Anisotropy = 31.7049 XX= 152.6850 YX= -5.0733 ZX= -8.1829 XY= -3.3884 YY= 166.4696 ZY= 11.7228 XZ= -3.3632 YZ= 10.7602 ZZ= 179.2885 Eigenvalues: 151.1581 160.0007 187.2842 4 H Isotropic = 31.1014 Anisotropy = 8.2879 XX= 27.9085 YX= -0.7473 ZX= 1.0547 XY= -1.1227 YY= 29.1295 ZY= -0.1609 XZ= 2.1006 YZ= -0.9893 ZZ= 36.2663 Eigenvalues: 27.2538 29.4238 36.6267 5 H Isotropic = 31.2823 Anisotropy = 6.5644 XX= 34.1360 YX= -0.7838 ZX= -1.7955 XY= -1.4544 YY= 29.2181 ZY= 0.9231 XZ= -2.9431 YZ= 1.3592 ZZ= 30.4930 Eigenvalues: 28.5303 29.6582 35.6586 6 H Isotropic = 31.1397 Anisotropy = 8.5746 XX= 27.9022 YX= 1.2320 ZX= 0.1761 XY= 2.2279 YY= 35.3439 ZY= 2.1365 XZ= 0.3321 YZ= 3.3739 ZZ= 30.1731 Eigenvalues: 27.4533 29.1098 36.8561 7 C Isotropic = 57.7486 Anisotropy = 117.1688 XX= -17.7789 YX= -43.9703 ZX= 0.0000 XY= -52.4112 YY= 55.1635 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 135.8611 Eigenvalues: -41.7436 79.1282 135.8611 8 C Isotropic = 71.7812 Anisotropy = 123.2046 XX= 7.7215 YX= -46.8095 ZX= 0.0000 XY= -51.4318 YY= 53.7045 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 153.9176 Eigenvalues: -23.5220 84.9481 153.9176 9 C Isotropic = 170.3473 Anisotropy = 28.3029 XX= 165.7715 YX= 10.1522 ZX= 0.0000 XY= 9.9909 YY= 184.8892 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 160.3812 Eigenvalues: 160.3812 161.4449 189.2159 10 H Isotropic = 30.5554 Anisotropy = 8.0418 XX= 28.0329 YX= -0.5497 ZX= 1.3860 XY= -1.2714 YY= 32.4974 ZY= -3.7301 XZ= 1.9520 YZ= -3.5452 ZZ= 31.1360 Eigenvalues: 27.1493 28.6003 35.9166 11 H Isotropic = 30.5554 Anisotropy = 8.0418 XX= 28.0329 YX= -0.5497 ZX= -1.3860 XY= -1.2714 YY= 32.4974 ZY= 3.7301 XZ= -1.9520 YZ= 3.5452 ZZ= 31.1360 Eigenvalues: 27.1493 28.6003 35.9166 12 H Isotropic = 30.7211 Anisotropy = 5.4395 XX= 33.6349 YX= 0.2705 ZX= -0.0000 XY= 2.7185 YY= 31.2131 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 27.3154 Eigenvalues: 27.3154 30.5005 34.3475 13 H Isotropic = 26.6700 Anisotropy = 5.6772 XX= 25.4387 YX= -0.7678 ZX= -0.0000 XY= -2.4220 YY= 29.9478 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.6237 Eigenvalues: 24.6237 24.9316 30.4548 14 H Isotropic = 26.7414 Anisotropy = 5.9265 XX= 23.5649 YX= 0.0578 ZX= -0.0000 XY= -1.4413 YY= 30.6252 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 26.0341 Eigenvalues: 23.4977 26.0341 30.6923 15 H Isotropic = 29.8691 Anisotropy = 5.1967 XX= 33.0850 YX= -1.7483 ZX= -0.0000 XY= -0.4371 YY= 28.5297 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 27.9926 Eigenvalues: 27.9926 28.2812 33.3335 16 H Isotropic = 31.1014 Anisotropy = 8.2879 XX= 27.9085 YX= -0.7473 ZX= -1.0547 XY= -1.1227 YY= 29.1295 ZY= 0.1609 XZ= -2.1006 YZ= 0.9893 ZZ= 36.2663 Eigenvalues: 27.2538 29.4238 36.6267 17 H Isotropic = 31.1397 Anisotropy = 8.5746 XX= 27.9022 YX= 1.2320 ZX= -0.1761 XY= 2.2279 YY= 35.3439 ZY= -2.1365 XZ= -0.3321 YZ= -3.3739 ZZ= 30.1731 Eigenvalues: 27.4533 29.1098 36.8561 18 H Isotropic = 31.2823 Anisotropy = 6.5644 XX= 34.1360 YX= -0.7838 ZX= 1.7955 XY= -1.4544 YY= 29.2181 ZY= -0.9231 XZ= 2.9431 YZ= -1.3592 ZZ= 30.4930 Eigenvalues: 28.5303 29.6582 35.6586 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18747 -10.17844 -10.17721 -10.17331 -10.17041 Alpha occ. eigenvalues -- -10.17040 -0.80749 -0.75839 -0.67670 -0.67415 Alpha occ. eigenvalues -- -0.57692 -0.54264 -0.45873 -0.44014 -0.40869 Alpha occ. eigenvalues -- -0.40240 -0.39799 -0.39486 -0.37887 -0.35128 Alpha occ. eigenvalues -- -0.33636 -0.32556 -0.31755 -0.23548 Alpha virt. eigenvalues -- 0.03371 0.10166 0.11389 0.12237 0.15454 Alpha virt. eigenvalues -- 0.16017 0.16382 0.16591 0.17724 0.19159 Alpha virt. eigenvalues -- 0.19468 0.19685 0.20770 0.22717 0.25770 Alpha virt. eigenvalues -- 0.26249 0.32007 0.42969 0.50020 0.50821 Alpha virt. eigenvalues -- 0.52469 0.52957 0.53509 0.57457 0.60259 Alpha virt. eigenvalues -- 0.61707 0.64079 0.64361 0.72313 0.72856 Alpha virt. eigenvalues -- 0.74030 0.77408 0.78121 0.82380 0.82550 Alpha virt. eigenvalues -- 0.85816 0.88148 0.89149 0.89341 0.89917 Alpha virt. eigenvalues -- 0.90594 0.92298 0.93304 0.95483 0.96453 Alpha virt. eigenvalues -- 0.96738 0.98773 1.00099 1.14518 1.22490 Alpha virt. eigenvalues -- 1.29216 1.33029 1.39998 1.42420 1.48822 Alpha virt. eigenvalues -- 1.61749 1.62199 1.65405 1.74776 1.78632 Alpha virt. eigenvalues -- 1.78763 1.86352 1.92399 1.94384 1.97956 Alpha virt. eigenvalues -- 1.98656 2.03356 2.09304 2.12067 2.14875 Alpha virt. eigenvalues -- 2.23696 2.25647 2.25682 2.28102 2.30563 Alpha virt. eigenvalues -- 2.36259 2.39300 2.50132 2.52121 2.56084 Alpha virt. eigenvalues -- 2.71110 2.71992 2.86513 2.96584 4.12992 Alpha virt. eigenvalues -- 4.17902 4.28678 4.29792 4.44065 4.56908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.126305 0.367945 -0.058431 0.005340 -0.004917 -0.003404 2 C 0.367945 4.876914 0.367945 -0.029996 -0.034677 -0.028144 3 C -0.058431 0.367945 5.126305 0.368296 0.371843 0.364287 4 H 0.005340 -0.029996 0.368296 0.570886 -0.030632 -0.029079 5 H -0.004917 -0.034677 0.371843 -0.030632 0.582641 -0.031496 6 H -0.003404 -0.028144 0.364287 -0.029079 -0.031496 0.583502 7 C -0.049645 0.396943 -0.049645 0.000465 -0.005535 0.004751 8 C -0.001339 -0.020258 -0.001339 0.001108 0.000181 -0.000031 9 C -0.000174 0.005282 -0.000174 -0.000046 0.000006 0.000003 10 H -0.000004 -0.000142 0.000020 -0.000004 -0.000000 -0.000000 11 H 0.000020 -0.000142 -0.000004 0.000001 0.000000 0.000000 12 H 0.000000 0.000049 0.000000 0.000001 -0.000001 0.000000 13 H 0.000283 -0.013600 0.000283 0.000072 0.000016 -0.000013 14 H -0.002820 -0.057292 -0.002820 0.000016 0.004016 -0.000113 15 H -0.044204 0.375769 -0.044204 -0.003067 0.005596 -0.003204 16 H 0.368296 -0.029996 0.005340 -0.000189 -0.000042 -0.000072 17 H 0.364287 -0.028144 -0.003404 -0.000072 -0.000257 0.003888 18 H 0.371843 -0.034677 -0.004917 -0.000042 0.004784 -0.000257 7 8 9 10 11 12 1 C -0.049645 -0.001339 -0.000174 -0.000004 0.000020 0.000000 2 C 0.396943 -0.020258 0.005282 -0.000142 -0.000142 0.000049 3 C -0.049645 -0.001339 -0.000174 0.000020 -0.000004 0.000000 4 H 0.000465 0.001108 -0.000046 -0.000004 0.000001 0.000001 5 H -0.005535 0.000181 0.000006 -0.000000 0.000000 -0.000001 6 H 0.004751 -0.000031 0.000003 -0.000000 0.000000 0.000000 7 C 4.849377 0.702302 -0.023293 -0.000979 -0.000979 -0.005550 8 C 0.702302 4.840685 0.364653 -0.030590 -0.030590 -0.035541 9 C -0.023293 0.364653 5.102340 0.367411 0.367411 0.373068 10 H -0.000979 -0.030590 0.367411 0.577906 -0.037144 -0.028673 11 H -0.000979 -0.030590 0.367411 -0.037144 0.577906 -0.028673 12 H -0.005550 -0.035541 0.373068 -0.028673 -0.028673 0.562766 13 H -0.045800 0.363837 -0.059085 -0.000600 -0.000600 0.004736 14 H 0.354461 -0.048216 -0.011830 0.000163 0.000163 0.007235 15 H -0.049938 -0.006574 0.000162 -0.000001 -0.000001 0.000017 16 H 0.000465 0.001108 -0.000046 0.000001 -0.000004 0.000001 17 H 0.004751 -0.000031 0.000003 0.000000 -0.000000 0.000000 18 H -0.005535 0.000181 0.000006 0.000000 -0.000000 -0.000001 13 14 15 16 17 18 1 C 0.000283 -0.002820 -0.044204 0.368296 0.364287 0.371843 2 C -0.013600 -0.057292 0.375769 -0.029996 -0.028144 -0.034677 3 C 0.000283 -0.002820 -0.044204 0.005340 -0.003404 -0.004917 4 H 0.000072 0.000016 -0.003067 -0.000189 -0.000072 -0.000042 5 H 0.000016 0.004016 0.005596 -0.000042 -0.000257 0.004784 6 H -0.000013 -0.000113 -0.003204 -0.000072 0.003888 -0.000257 7 C -0.045800 0.354461 -0.049938 0.000465 0.004751 -0.005535 8 C 0.363837 -0.048216 -0.006574 0.001108 -0.000031 0.000181 9 C -0.059085 -0.011830 0.000162 -0.000046 0.000003 0.000006 10 H -0.000600 0.000163 -0.000001 0.000001 0.000000 0.000000 11 H -0.000600 0.000163 -0.000001 -0.000004 -0.000000 -0.000000 12 H 0.004736 0.007235 0.000017 0.000001 0.000000 -0.000001 13 H 0.619408 0.007191 0.007836 0.000072 -0.000013 0.000016 14 H 0.007191 0.631552 0.006002 0.000016 -0.000113 0.004016 15 H 0.007836 0.006002 0.631856 -0.003067 -0.003204 0.005596 16 H 0.000072 0.000016 -0.003067 0.570886 -0.029079 -0.030632 17 H -0.000013 -0.000113 -0.003204 -0.029079 0.583502 -0.031496 18 H 0.000016 0.004016 0.005596 -0.030632 -0.031496 0.582641 Mulliken charges: 1 1 C -0.439380 2 C -0.113779 3 C -0.439380 4 H 0.146941 5 H 0.138472 6 H 0.139383 7 C -0.076616 8 C -0.099544 9 C -0.485696 10 H 0.152636 11 H 0.152636 12 H 0.150567 13 H 0.115960 14 H 0.108371 15 H 0.124631 16 H 0.146941 17 H 0.139383 18 H 0.138472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014583 2 C 0.010852 3 C -0.014583 7 C 0.031755 8 C 0.016416 9 C -0.029857 Electronic spatial extent (au): = 877.7163 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0717 Y= 0.0720 Z= -0.0000 Tot= 0.1016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5666 YY= -38.4934 ZZ= -41.0861 XY= -0.1021 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8154 YY= 0.8886 ZZ= -1.7041 XY= -0.1021 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5184 YYY= 3.0153 ZZZ= -0.0000 XYY= -2.0981 XXY= 1.0628 XXZ= -0.0000 XZZ= -0.9724 YZZ= 0.9232 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.0082 YYYY= -869.1683 ZZZZ= -224.1010 XXXY= 31.4502 XXXZ= -0.0000 YYYX= 32.4392 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -163.4614 XXZZ= -56.5522 YYZZ= -186.2734 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 10.5130 N-N= 2.327068725052D+02 E-N=-1.009930272848D+03 KE= 2.334327911271D+02 Symmetry A' KE= 1.882164842043D+02 Symmetry A" KE= 4.521630692279D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C6H12\BESSELMAN\02-Jun-2021\0\ \#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C6H12 trans 3-methyl-2-pente ne Cs\\0,1\C\C,1,1.540642689\C,2,1.540642689,1,110.6913533\H,3,1.09594 1961,2,111.1349975,1,177.5017098,0\H,3,1.097734603,2,110.8875357,1,-62 .72069889,0\H,3,1.096301389,2,111.0302016,1,56.94886916,0\C,2,1.508999 38,3,110.9154031,4,-58.93442676,0\C,7,1.335444846,2,125.6649268,3,118. 2823733,0\C,8,1.502573887,7,125.3573611,2,180.,0\H,9,1.09871419,8,111. 3346905,7,120.6022071,0\H,9,1.09871419,8,111.3346905,7,-120.6022071,0\ H,9,1.095449239,8,111.5355697,7,0.,0\H,8,1.092207606,7,118.6434984,2,0 .,0\H,7,1.093862134,2,115.4671559,3,-61.71762671,0\H,2,1.099415717,3,1 08.0725154,4,59.33303358,0\H,1,1.095941961,2,111.1349975,3,-177.501709 8,0\H,1,1.096301389,2,111.0302016,3,-56.94886916,0\H,1,1.097734603,2,1 10.8875357,3,62.72069889,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-23 5.8547654\RMSD=3.209e-09\Dipole=-0.0321489,0.0083928,0.022223\Quadrupo le=0.0733797,0.5531067,-0.6264864,-0.0054461,-0.9264939,0.0037647\PG=C S [SG(C4H4),X(C2H8)]\\@ The archive entry for this job was punched. IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 1 minutes 20.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 2 19:40:04 2021.