Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611668/Gau-16314.inp" -scrdir="/scratch/webmo-13362/611668/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16315. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 2-methyl-2-pentene ------------------------ 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 9 A11 10 D10 0 H 8 B13 9 A12 10 D11 0 H 7 B14 8 A13 9 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 1.51106 B2 1.50967 B3 1.09237 B4 1.09906 B5 1.09916 B6 1.34207 B7 1.50575 B8 1.53914 B9 1.09627 B10 1.09675 B11 1.09577 B12 1.09521 B13 1.10073 B14 1.0925 B15 1.09464 B16 1.09943 B17 1.09941 A1 114.28233 A2 113.4118 A3 110.60217 A4 110.67189 A5 124.99992 A6 128.98432 A7 112.44062 A8 111.13697 A9 111.11264 A10 110.94572 A11 109.37984 A12 108.49887 A13 113.98902 A14 111.9409 A15 111.1688 A16 111.14943 D1 -179.12652 D2 -57.88649 D3 59.63755 D4 1.0408 D5 -0.71116 D6 -118.97021 D7 -177.01209 D8 -57.02072 D9 62.59705 D10 58.76659 D11 -56.49375 D12 60.13749 D13 -179.9176 D14 -59.03767 D15 59.19078 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 1.511061 3 6 0 1.376114 0.000000 2.131890 4 1 0 1.359565 -0.015282 3.224030 5 1 0 1.953537 -0.871369 1.792417 6 1 0 1.943574 0.887344 1.817625 7 6 0 -1.153765 0.003210 2.196597 8 6 0 -1.370320 -0.007090 3.686653 9 6 0 -2.146058 -1.249682 4.159037 10 1 0 -2.337585 -1.209702 5.237703 11 1 0 -3.114348 -1.328040 3.649987 12 1 0 -1.584996 -2.166358 3.945430 13 1 0 -0.420140 0.055553 4.227683 14 1 0 -1.941680 0.889992 3.970200 15 1 0 -2.077608 -0.000697 1.613460 16 1 0 -1.015353 0.001460 -0.409012 17 1 0 0.527459 0.879148 -0.397022 18 1 0 0.525168 -0.880655 -0.396669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511061 0.000000 3 C 2.537448 1.509675 0.000000 4 H 3.499003 2.186987 1.092373 0.000000 5 H 2.790761 2.157487 1.099064 1.770650 0.000000 6 H 2.805106 2.158435 1.099160 1.770247 1.758922 7 C 2.481173 1.342067 2.530708 2.715288 3.253240 8 C 3.933095 2.571192 3.155985 2.768820 3.922133 9 C 4.844054 3.630296 4.251674 3.832412 4.748756 10 H 5.861844 4.562405 4.990092 4.376122 5.513455 11 H 4.978480 4.004730 4.922658 4.681952 5.416878 12 H 4.771974 3.623737 4.092701 3.717255 4.339778 13 H 4.248871 2.749480 2.760791 2.044429 3.524776 14 H 4.508291 3.257233 3.896052 3.503499 4.797691 15 H 2.630534 2.080130 3.492416 3.795828 4.127980 16 H 1.094639 2.172009 3.489312 4.340451 3.797687 17 H 1.099428 2.166078 2.808649 3.821573 3.145099 18 H 1.099409 2.165823 2.809496 3.815042 2.613890 6 7 8 9 10 6 H 0.000000 7 C 3.243273 0.000000 8 C 3.908347 1.505745 0.000000 9 C 5.174378 2.530920 1.539139 0.000000 10 H 5.867100 3.481511 2.188066 1.096267 0.000000 11 H 5.817909 2.780011 2.188124 1.096749 1.771499 12 H 5.128690 2.819823 2.185289 1.095771 1.775261 13 H 3.476694 2.160152 1.095208 2.164981 2.509503 14 H 4.441710 2.133743 1.100730 2.157692 2.484356 15 H 4.123131 1.092497 2.190531 2.836302 3.829415 16 H 3.807618 2.609283 4.111027 4.869386 5.924576 17 H 2.628709 3.212575 4.589486 5.695374 6.657470 18 H 3.168721 3.213263 4.585794 5.293967 6.328489 11 12 13 14 15 11 H 0.000000 12 H 1.768893 0.000000 13 H 3.083313 2.524568 0.000000 14 H 2.529299 3.077192 1.754329 0.000000 15 H 2.642747 3.220378 3.095889 2.523098 0.000000 16 H 4.759078 4.897458 4.675055 4.563449 2.284466 17 H 5.874753 5.709156 4.792092 5.016910 3.406250 18 H 5.460920 4.995962 4.811935 5.318841 3.404319 16 17 18 16 H 0.000000 17 H 1.775035 0.000000 18 H 1.775242 1.759805 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.160777 -0.974436 0.133113 2 6 0 0.982654 -0.044692 -0.042693 3 6 0 1.315296 1.418005 0.127556 4 1 0 0.450917 2.075950 0.012511 5 1 0 1.748564 1.603054 1.120520 6 1 0 2.074369 1.730921 -0.603228 7 6 0 -0.235917 -0.528756 -0.328891 8 6 0 -1.528240 0.217292 -0.530343 9 6 0 -2.605174 -0.186177 0.492582 10 1 0 -3.551851 0.329838 0.294257 11 1 0 -2.798590 -1.265175 0.457781 12 1 0 -2.288800 0.060372 1.512305 13 1 0 -1.373645 1.300671 -0.487093 14 1 0 -1.909169 0.004351 -1.540866 15 1 0 -0.330318 -1.613346 -0.420013 16 1 0 1.877381 -2.023387 0.000361 17 1 0 2.958996 -0.744414 -0.587080 18 1 0 2.605772 -0.866251 1.132601 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4775763 1.8470490 1.5879792 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 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 233.9805097543 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 114 RedAO= T EigKep= 2.53D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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. 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) = -235.856909816 A.U. after 12 cycles NFock= 12 Conv=0.53D-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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 18 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 6.58D+00 6.59D-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= 8.53D-03 3.25D-02. 3 vectors produced by pass 2 Test12= 7.20D-14 3.33D-08 XBig12= 2.62D-05 3.10D-03. 3 vectors produced by pass 3 Test12= 7.20D-14 3.33D-08 XBig12= 4.37D-08 6.31D-05. 3 vectors produced by pass 4 Test12= 7.20D-14 3.33D-08 XBig12= 4.64D-11 1.45D-06. 2 vectors produced by pass 5 Test12= 7.20D-14 3.33D-08 XBig12= 5.52D-14 5.89D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 17 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 163.3565 Anisotropy = 39.9087 XX= 171.5554 YX= -19.4902 ZX= 4.3068 XY= -13.9541 YY= 174.1338 ZY= -0.7471 XZ= 4.7012 YZ= -1.7162 ZZ= 144.3804 Eigenvalues: 143.5527 156.5544 189.9623 2 C Isotropic = 64.4906 Anisotropy = 144.4015 XX= 53.7116 YX= 40.5907 ZX= -19.2781 XY= 32.4666 YY= -16.4218 ZY= -5.6763 XZ= -20.6083 YZ= -4.5275 ZZ= 156.1820 Eigenvalues: -32.0442 64.7578 160.7583 3 C Isotropic = 172.3133 Anisotropy = 23.3661 XX= 159.4982 YX= 5.3207 ZX= -2.4924 XY= -1.1592 YY= 187.6072 ZY= 0.7722 XZ= -2.0642 YZ= 2.6223 ZZ= 169.8345 Eigenvalues: 158.8197 170.2296 187.8907 4 H Isotropic = 30.2186 Anisotropy = 5.7081 XX= 32.5434 YX= -0.0478 ZX= 1.2663 XY= -2.7869 YY= 32.5579 ZY= -0.1463 XZ= 0.9155 YZ= 0.4051 ZZ= 25.5545 Eigenvalues: 25.3713 31.2605 34.0240 5 H Isotropic = 30.8540 Anisotropy = 7.6119 XX= 29.1241 YX= 0.3842 ZX= 2.4314 XY= 1.2003 YY= 30.3227 ZY= 2.7401 XZ= 3.1715 YZ= 2.6581 ZZ= 33.1153 Eigenvalues: 27.5157 29.1178 35.9286 6 H Isotropic = 30.8720 Anisotropy = 8.0350 XX= 31.5114 YX= 1.8464 ZX= -3.0200 XY= 2.6461 YY= 31.0498 ZY= -2.2792 XZ= -3.6323 YZ= -2.4861 ZZ= 30.0547 Eigenvalues: 27.2884 29.0989 36.2286 7 C Isotropic = 66.5863 Anisotropy = 106.6976 XX= 82.5520 YX= 26.2096 ZX= -16.0559 XY= 25.3664 YY= -16.3922 ZY= -7.5982 XZ= -9.1128 YZ= -7.2685 ZZ= 133.5991 Eigenvalues: -22.8254 84.8662 137.7180 8 C Isotropic = 165.3085 Anisotropy = 11.7569 XX= 168.5126 YX= -8.9800 ZX= -1.6254 XY= -6.6672 YY= 159.3825 ZY= -2.6643 XZ= -4.0174 YZ= -4.1168 ZZ= 168.0303 Eigenvalues: 153.5802 169.1989 173.1464 9 C Isotropic = 173.4548 Anisotropy = 22.2727 XX= 181.8277 YX= -0.1705 ZX= -7.4890 XY= 2.9415 YY= 165.5110 ZY= -4.5174 XZ= -11.4375 YZ= -2.8485 ZZ= 173.0257 Eigenvalues: 163.5055 168.5557 188.3033 10 H Isotropic = 31.1075 Anisotropy = 9.4640 XX= 36.6130 YX= -2.9922 ZX= -0.2278 XY= -2.1408 YY= 28.7482 ZY= -0.7211 XZ= -1.3950 YZ= -0.4177 ZZ= 27.9611 Eigenvalues: 27.1767 28.7289 37.4168 11 H Isotropic = 31.1847 Anisotropy = 7.8098 XX= 30.6854 YX= 3.2327 ZX= -1.1752 XY= 2.5090 YY= 34.6864 ZY= -0.1175 XZ= -1.5549 YZ= -1.3736 ZZ= 28.1822 Eigenvalues: 27.5357 29.6271 36.3912 12 H Isotropic = 31.3352 Anisotropy = 7.2388 XX= 30.0248 YX= 0.9993 ZX= -1.0886 XY= 0.6517 YY= 28.0838 ZY= 0.8597 XZ= -0.6471 YZ= 1.4954 ZZ= 35.8971 Eigenvalues: 27.5423 30.3023 36.1611 13 H Isotropic = 29.9910 Anisotropy = 5.7578 XX= 31.4111 YX= 0.5896 ZX= -0.4606 XY= 2.2917 YY= 32.6640 ZY= -0.8895 XZ= -0.2794 YZ= -1.7809 ZZ= 25.8978 Eigenvalues: 25.6422 30.5012 33.8295 14 H Isotropic = 30.2782 Anisotropy = 8.0713 XX= 29.9488 YX= 0.1571 ZX= 1.6411 XY= -0.1273 YY= 26.0222 ZY= -0.0328 XZ= 2.6000 YZ= 0.5783 ZZ= 34.8635 Eigenvalues: 26.0131 29.1624 35.6590 15 H Isotropic = 26.8417 Anisotropy = 6.0242 XX= 30.7791 YX= 0.1110 ZX= 0.9345 XY= -0.7902 YY= 25.2193 ZY= 0.5688 XZ= 0.3511 YZ= 0.7314 ZZ= 24.5267 Eigenvalues: 24.0580 25.6093 30.8578 16 H Isotropic = 30.6809 Anisotropy = 6.3440 XX= 30.0602 YX= -1.8625 ZX= 0.3713 XY= 0.8171 YY= 34.8268 ZY= 0.7575 XZ= 0.5322 YZ= 0.2531 ZZ= 27.1556 Eigenvalues: 27.0437 30.0888 34.9102 17 H Isotropic = 30.5271 Anisotropy = 7.2024 XX= 33.3531 YX= -0.3696 ZX= -3.3395 XY= -1.3621 YY= 29.0491 ZY= 0.0645 XZ= -3.3939 YZ= 0.1038 ZZ= 29.1791 Eigenvalues: 27.2353 29.0173 35.3287 18 H Isotropic = 30.5293 Anisotropy = 6.9928 XX= 30.4748 YX= -0.7631 ZX= 3.6431 XY= -1.6796 YY= 29.1250 ZY= -0.9218 XZ= 3.5379 YZ= -0.5050 ZZ= 31.9882 Eigenvalues: 27.3957 29.0012 35.1912 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 -- -10.18465 -10.17996 -10.17550 -10.17406 -10.17152 Alpha occ. eigenvalues -- -10.17000 -0.80662 -0.75635 -0.68569 -0.66992 Alpha occ. eigenvalues -- -0.59835 -0.51037 -0.46012 -0.44053 -0.42492 Alpha occ. eigenvalues -- -0.41351 -0.38977 -0.37911 -0.36596 -0.35984 Alpha occ. eigenvalues -- -0.35249 -0.33353 -0.31569 -0.22606 Alpha virt. eigenvalues -- 0.03504 0.09704 0.11848 0.12464 0.14474 Alpha virt. eigenvalues -- 0.15875 0.16243 0.17825 0.18182 0.18403 Alpha virt. eigenvalues -- 0.19092 0.20925 0.23596 0.23956 0.24873 Alpha virt. eigenvalues -- 0.26189 0.34237 0.45411 0.50231 0.52013 Alpha virt. eigenvalues -- 0.52986 0.53377 0.56327 0.57633 0.58580 Alpha virt. eigenvalues -- 0.60902 0.64059 0.64915 0.69652 0.73572 Alpha virt. eigenvalues -- 0.74770 0.76803 0.79190 0.81822 0.82813 Alpha virt. eigenvalues -- 0.84769 0.88123 0.88688 0.89446 0.90849 Alpha virt. eigenvalues -- 0.91305 0.92227 0.95310 0.95584 0.96870 Alpha virt. eigenvalues -- 0.98367 1.01409 1.02782 1.15073 1.18708 Alpha virt. eigenvalues -- 1.24215 1.34468 1.41497 1.44472 1.51442 Alpha virt. eigenvalues -- 1.53539 1.58018 1.64985 1.79689 1.82210 Alpha virt. eigenvalues -- 1.84954 1.85865 1.90723 1.93527 1.97335 Alpha virt. eigenvalues -- 1.99183 2.05071 2.08308 2.11706 2.14581 Alpha virt. eigenvalues -- 2.22856 2.24973 2.28077 2.31837 2.34607 Alpha virt. eigenvalues -- 2.37931 2.42374 2.48302 2.50187 2.54417 Alpha virt. eigenvalues -- 2.62510 2.69827 2.89682 3.04854 4.10558 Alpha virt. eigenvalues -- 4.17231 4.28367 4.28914 4.43419 4.56173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179106 0.363926 -0.089825 0.005237 -0.001995 -0.002179 2 C 0.363926 4.592608 0.378891 -0.023919 -0.031919 -0.032567 3 C -0.089825 0.378891 5.189288 0.360200 0.363713 0.364245 4 H 0.005237 -0.023919 0.360200 0.557633 -0.028200 -0.028261 5 H -0.001995 -0.031919 0.363713 -0.028200 0.582048 -0.037848 6 H -0.002179 -0.032567 0.364245 -0.028261 -0.037848 0.581590 7 C -0.025622 0.724241 -0.047588 -0.006305 -0.000421 0.000131 8 C 0.007144 -0.024088 -0.021571 0.002487 0.000657 0.000348 9 C -0.000144 -0.001080 0.000463 -0.000200 0.000045 -0.000023 10 H 0.000003 -0.000020 -0.000011 0.000014 -0.000002 0.000001 11 H -0.000003 0.000193 -0.000002 0.000006 0.000000 0.000000 12 H -0.000037 0.000966 0.000133 -0.000013 -0.000038 0.000004 13 H 0.000039 -0.006659 0.002559 0.008225 -0.000150 -0.000240 14 H -0.000196 -0.000294 0.000477 -0.000206 -0.000027 0.000055 15 H -0.018136 -0.032652 0.008038 -0.000040 -0.000187 -0.000179 16 H 0.362737 -0.028636 0.005245 -0.000187 -0.000028 -0.000043 17 H 0.362218 -0.032535 -0.000790 -0.000038 -0.000923 0.004823 18 H 0.362961 -0.032778 -0.001075 -0.000049 0.004900 -0.000896 7 8 9 10 11 12 1 C -0.025622 0.007144 -0.000144 0.000003 -0.000003 -0.000037 2 C 0.724241 -0.024088 -0.001080 -0.000020 0.000193 0.000966 3 C -0.047588 -0.021571 0.000463 -0.000011 -0.000002 0.000133 4 H -0.006305 0.002487 -0.000200 0.000014 0.000006 -0.000013 5 H -0.000421 0.000657 0.000045 -0.000002 0.000000 -0.000038 6 H 0.000131 0.000348 -0.000023 0.000001 0.000000 0.000004 7 C 4.913537 0.375029 -0.047110 0.004299 -0.003652 -0.000013 8 C 0.375029 5.019156 0.362091 -0.027627 -0.036650 -0.034819 9 C -0.047110 0.362091 5.085278 0.366131 0.378434 0.375327 10 H 0.004299 -0.027627 0.366131 0.583113 -0.031216 -0.029847 11 H -0.003652 -0.036650 0.378434 -0.031216 0.576870 -0.031778 12 H -0.000013 -0.034819 0.375327 -0.029847 -0.031778 0.571225 13 H -0.038028 0.368284 -0.035933 -0.002450 0.004977 -0.004374 14 H -0.034101 0.369648 -0.044521 -0.002509 -0.004001 0.005453 15 H 0.347440 -0.065683 -0.001643 -0.000103 0.004287 -0.000168 16 H -0.005148 -0.000011 -0.000005 0.000000 0.000002 -0.000001 17 H -0.001412 -0.000212 -0.000004 0.000000 0.000000 0.000001 18 H -0.001458 -0.000128 0.000018 -0.000000 -0.000000 -0.000005 13 14 15 16 17 18 1 C 0.000039 -0.000196 -0.018136 0.362737 0.362218 0.362961 2 C -0.006659 -0.000294 -0.032652 -0.028636 -0.032535 -0.032778 3 C 0.002559 0.000477 0.008038 0.005245 -0.000790 -0.001075 4 H 0.008225 -0.000206 -0.000040 -0.000187 -0.000038 -0.000049 5 H -0.000150 -0.000027 -0.000187 -0.000028 -0.000923 0.004900 6 H -0.000240 0.000055 -0.000179 -0.000043 0.004823 -0.000896 7 C -0.038028 -0.034101 0.347440 -0.005148 -0.001412 -0.001458 8 C 0.368284 0.369648 -0.065683 -0.000011 -0.000212 -0.000128 9 C -0.035933 -0.044521 -0.001643 -0.000005 -0.000004 0.000018 10 H -0.002450 -0.002509 -0.000103 0.000000 0.000000 -0.000000 11 H 0.004977 -0.004001 0.004287 0.000002 0.000000 -0.000000 12 H -0.004374 0.005453 -0.000168 -0.000001 0.000001 -0.000005 13 H 0.597311 -0.036627 0.005554 0.000014 -0.000002 0.000002 14 H -0.036627 0.608780 -0.002092 -0.000010 0.000022 -0.000005 15 H 0.005554 -0.002092 0.638595 0.009058 0.000295 0.000280 16 H 0.000014 -0.000010 0.009058 0.562467 -0.027851 -0.027682 17 H -0.000002 0.000022 0.000295 -0.027851 0.588169 -0.039521 18 H 0.000002 -0.000005 0.000280 -0.027682 -0.039521 0.587723 Mulliken charges: 1 1 C -0.505233 2 C 0.186322 3 C -0.512391 4 H 0.153617 5 H 0.150373 6 H 0.151040 7 C -0.153820 8 C -0.294055 9 C -0.437124 10 H 0.140223 11 H 0.142532 12 H 0.147984 13 H 0.137496 14 H 0.140151 15 H 0.107335 16 H 0.150079 17 H 0.147759 18 H 0.147712 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059684 2 C 0.186322 3 C -0.057362 7 C -0.046485 8 C -0.016407 9 C -0.006384 Electronic spatial extent (au): = 841.4975 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1343 Y= 0.1791 Z= 0.0257 Tot= 0.2253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6182 YY= -38.8845 ZZ= -40.5420 XY= 0.1716 XZ= 0.6480 YZ= 0.2284 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7300 YY= 0.4638 ZZ= -1.1938 XY= 0.1716 XZ= 0.6480 YZ= 0.2284 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9430 YYY= -1.4826 ZZZ= 1.3102 XYY= -0.8584 XXY= 1.2189 XXZ= -1.4003 XZZ= 0.7218 YZZ= 0.8519 YYZ= -0.5718 XYZ= -0.3876 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.0878 YYYY= -238.2840 ZZZZ= -99.7967 XXXY= 0.1673 XXXZ= 2.0920 YYYX= -0.7146 YYYZ= 0.1832 ZZZX= 3.1444 ZZZY= 0.8589 XXYY= -177.3169 XXZZ= -151.2948 YYZZ= -58.5265 XXYZ= -0.0839 YYXZ= -0.1809 ZZXY= 1.1138 N-N= 2.339805097543D+02 E-N=-1.012470413085D+03 KE= 2.334299067852D+02 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 2-methyl-2-pentene\\0, 1\C\C,1,1.511061037\C,2,1.509674778,1,114.2823311\H,3,1.092372661,2,11 3.4117979,1,-179.1265179,0\H,3,1.099064055,2,110.6021733,1,-57.8864942 7,0\H,3,1.09916036,2,110.6718911,1,59.63754505,0\C,2,1.342066516,3,124 .9999225,4,1.04080066,0\C,7,1.505745418,2,128.9843231,3,-0.71115818,0\ C,8,1.53913925,7,112.4406159,2,-118.9702113,0\H,9,1.096267134,8,111.13 69689,7,-177.0120883,0\H,9,1.096748623,8,111.112643,7,-57.02072351,0\H ,9,1.095770922,8,110.945718,7,62.59705396,0\H,8,1.09520785,9,109.37983 7,10,58.76659453,0\H,8,1.100730442,9,108.498872,10,-56.49375003,0\H,7, 1.092497247,8,113.9890159,9,60.1374876,0\H,1,1.094639021,2,111.9409012 ,3,-179.9175982,0\H,1,1.099427874,2,111.1688003,3,-59.03767486,0\H,1,1 .099409299,2,111.1494317,3,59.19078192,0\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-235.8569098\RMSD=5.301e-09\Dipole=0.088471,0.0054963,0.0009 879\Quadrupole=0.6429199,-1.0320694,0.3891495,-0.1299108,-0.1944194,0. 090415\PG=C01 [X(C6H12)]\\@ The archive entry for this job was punched. QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 2 minutes 5.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 2 19:39:31 2021.