Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672893/Gau-30076.inp" -scrdir="/scratch/webmo-13362/672893/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30077. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; ----------------------------------- C5H10 UW Bootcamp 2-methyl-2-butene ----------------------------------- 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 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 8 A10 9 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50546 B2 1.50598 B3 1.09102 B4 1.09574 B5 1.09574 B6 1.33502 B7 1.50912 B8 1.09088 B9 1.09414 B10 1.09414 B11 1.08683 B12 1.08943 B13 1.09568 B14 1.09568 A1 115.10331 A2 111.77082 A3 111.04095 A4 111.04095 A5 123.40776 A6 126.55632 A7 110.68199 A8 112.18583 A9 112.18583 A10 115.98948 A11 112.87077 A12 110.68779 A13 110.68779 D1 180. D2 -59.1504 D3 59.1504 D4 180. D5 0. D6 180. D7 -60.334 D8 60.334 D9 0. D10 180. D11 -58.86676 D12 58.86676 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 1.505460 3 6 0 1.363729 0.000000 2.144374 4 1 0 1.300308 0.000000 3.233552 5 1 0 1.942464 -0.877990 1.836395 6 1 0 1.942464 0.877990 1.836395 7 6 0 -1.114442 0.000000 2.240516 8 6 0 -2.532225 0.000000 1.723479 9 1 0 -3.243842 0.000000 2.550287 10 1 0 -2.748581 0.880336 1.110832 11 1 0 -2.748581 -0.880336 1.110832 12 1 0 -1.001713 0.000000 3.321488 13 1 0 -1.003781 0.000000 -0.423410 14 1 0 0.529971 0.877392 -0.387077 15 1 0 0.529971 -0.877392 -0.387077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505460 0.000000 3 C 2.541278 1.505977 0.000000 4 H 3.485206 2.162661 1.091024 0.000000 5 H 2.813606 2.157209 1.095743 1.770672 0.000000 6 H 2.813606 2.157209 1.095743 1.770672 1.755980 7 C 2.502378 1.335024 2.480036 2.610965 3.206066 8 C 3.063094 2.541594 3.918624 4.119300 4.561410 9 H 4.126315 3.407957 4.625416 4.595231 5.308322 10 H 3.092513 2.912974 4.330622 4.655580 5.062021 11 H 3.092513 2.912974 4.330622 4.655580 4.746825 12 H 3.469252 2.073978 2.642142 2.303700 3.412411 13 H 1.089427 2.174423 3.492652 4.322291 3.815487 14 H 1.095680 2.152297 2.805924 3.804233 3.165490 15 H 1.095680 2.152297 2.805924 3.804233 2.634191 6 7 8 9 10 6 H 0.000000 7 C 3.206066 0.000000 8 C 4.561410 1.509118 0.000000 9 H 5.308322 2.151813 1.090875 0.000000 10 H 4.746825 2.172921 1.094137 1.758495 0.000000 11 H 5.062021 2.172921 1.094137 1.758495 1.760672 12 H 3.412411 1.086833 2.212713 2.371053 2.951869 13 H 3.815487 2.666224 2.635389 3.723003 2.484596 14 H 2.634191 3.221515 3.821166 4.862056 3.604531 15 H 3.165490 3.221515 3.821166 4.862056 4.010267 11 12 13 14 15 11 H 0.000000 12 H 2.951869 0.000000 13 H 2.484596 3.744899 0.000000 14 H 4.010267 4.107228 1.767351 0.000000 15 H 3.604531 4.107228 1.767351 1.754784 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] 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 1.504240 0.394738 0.000000 2 6 0 0.000000 0.455343 0.000000 3 6 0 -0.583496 1.843687 0.000000 4 1 0 -1.674345 1.824164 0.000000 5 1 0 -0.252469 2.409555 0.877990 6 1 0 -0.252469 2.409555 -0.877990 7 6 0 -0.779324 -0.628605 0.000000 8 6 0 -0.319780 -2.066053 0.000000 9 1 0 -1.174565 -2.743808 0.000000 10 1 0 0.283660 -2.306896 -0.880336 11 1 0 0.283660 -2.306896 0.880336 12 1 0 -1.854881 -0.472451 0.000000 13 1 0 1.886898 -0.625274 0.000000 14 1 0 1.912338 0.908697 -0.877392 15 1 0 1.912338 0.908697 0.877392 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1055611 3.5484293 2.5858818 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.6879306739 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 195 RedAO= T EigKep= 1.77D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (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=275669434. 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) = -196.604629277 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 195 NOA= 20 NOB= 20 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.74247726D+02 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=275675711. 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= 1.17D-13 3.33D-08 XBig12= 6.35D+00 7.15D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.17D-13 3.33D-08 XBig12= 1.48D-02 5.80D-02. 3 vectors produced by pass 2 Test12= 1.17D-13 3.33D-08 XBig12= 3.56D-05 4.02D-03. 3 vectors produced by pass 3 Test12= 1.17D-13 3.33D-08 XBig12= 1.69D-07 1.84D-04. 3 vectors produced by pass 4 Test12= 1.17D-13 3.33D-08 XBig12= 3.24D-10 4.34D-06. 3 vectors produced by pass 5 Test12= 1.17D-13 3.33D-08 XBig12= 3.47D-13 1.25D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 164.6453 Anisotropy = 27.0170 XX= 181.8332 YX= -10.5465 ZX= -0.0000 XY= 0.0223 YY= 149.0278 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 163.0748 Eigenvalues: 148.2044 163.0748 182.6566 2 C Isotropic = 38.5061 Anisotropy = 171.6623 XX= -32.2344 YX= 57.1584 ZX= -0.0000 XY= 64.0819 YY= -5.1949 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 152.9477 Eigenvalues: -80.8242 43.3948 152.9477 3 C Isotropic = 155.9101 Anisotropy = 45.2729 XX= 156.2410 YX= -15.4498 ZX= 0.0000 XY= -20.3319 YY= 175.3694 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 136.1199 Eigenvalues: 136.1199 145.5183 186.0920 4 H Isotropic = 30.2227 Anisotropy = 6.1255 XX= 33.6693 YX= -0.2041 ZX= 0.0000 XY= -3.0220 YY= 30.2226 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.7763 Eigenvalues: 26.7763 29.5855 34.3064 5 H Isotropic = 30.2073 Anisotropy = 7.2338 XX= 28.1780 YX= -0.8359 ZX= 0.4048 XY= 0.5265 YY= 31.9265 ZY= 3.6962 XZ= 0.7404 YZ= 3.7699 ZZ= 30.5174 Eigenvalues: 27.1403 28.4518 35.0298 6 H Isotropic = 30.2073 Anisotropy = 7.2338 XX= 28.1780 YX= -0.8359 ZX= -0.4048 XY= 0.5265 YY= 31.9265 ZY= -3.6962 XZ= -0.7404 YZ= -3.7699 ZZ= 30.5174 Eigenvalues: 27.1403 28.4518 35.0298 7 C Isotropic = 59.0431 Anisotropy = 115.7106 XX= -8.4721 YX= 54.7838 ZX= -0.0000 XY= 53.5904 YY= 49.4178 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 136.1835 Eigenvalues: -40.9605 81.9061 136.1835 8 C Isotropic = 169.6815 Anisotropy = 23.1855 XX= 158.7717 YX= -6.5518 ZX= 0.0000 XY= -6.3703 YY= 183.5552 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 166.7174 Eigenvalues: 157.1885 166.7174 185.1385 9 H Isotropic = 30.5382 Anisotropy = 8.0755 XX= 31.8391 YX= 2.2885 ZX= 0.0000 XY= 4.2547 YY= 33.3003 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 26.4752 Eigenvalues: 26.4752 29.2175 35.9219 10 H Isotropic = 30.2068 Anisotropy = 7.5614 XX= 28.4337 YX= -0.0963 ZX= -2.7980 XY= -2.0253 YY= 31.1763 ZY= 2.9472 XZ= -3.3100 YZ= 2.7969 ZZ= 31.0103 Eigenvalues: 26.2696 29.1030 35.2477 11 H Isotropic = 30.2068 Anisotropy = 7.5614 XX= 28.4337 YX= -0.0963 ZX= 2.7980 XY= -2.0253 YY= 31.1763 ZY= -2.9472 XZ= 3.3100 YZ= -2.7969 ZZ= 31.0103 Eigenvalues: 26.2696 29.1030 35.2477 12 H Isotropic = 26.3734 Anisotropy = 5.7953 XX= 25.7111 YX= 0.5448 ZX= -0.0000 XY= 2.0171 YY= 29.8744 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 23.5347 Eigenvalues: 23.5347 25.3486 30.2370 13 H Isotropic = 29.8166 Anisotropy = 5.2603 XX= 31.3515 YX= -2.6764 ZX= 0.0000 XY= 0.2598 YY= 32.5831 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 25.5152 Eigenvalues: 25.5152 30.6112 33.3235 14 H Isotropic = 30.5188 Anisotropy = 7.9497 XX= 30.9766 YX= 1.6215 ZX= -3.2796 XY= 0.8402 YY= 28.9140 ZY= -1.9894 XZ= -3.6997 YZ= -2.8079 ZZ= 31.6656 Eigenvalues: 27.2127 28.5250 35.8186 15 H Isotropic = 30.5188 Anisotropy = 7.9497 XX= 30.9766 YX= 1.6215 ZX= 3.2796 XY= 0.8402 YY= 28.9140 ZY= 1.9894 XZ= 3.6997 YZ= 2.8079 ZZ= 31.6656 Eigenvalues: 27.2127 28.5250 35.8186 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") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (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 -- -10.17088 -10.16171 -10.16053 -10.16028 -10.15754 Alpha occ. eigenvalues -- -0.81314 -0.73275 -0.69283 -0.63831 -0.51374 Alpha occ. eigenvalues -- -0.46223 -0.43621 -0.43527 -0.40478 -0.38637 Alpha occ. eigenvalues -- -0.38579 -0.36965 -0.35689 -0.33168 -0.23573 Alpha virt. eigenvalues -- 0.00346 0.01029 0.02100 0.02740 0.04511 Alpha virt. eigenvalues -- 0.04520 0.05358 0.06334 0.07222 0.07976 Alpha virt. eigenvalues -- 0.08292 0.09168 0.10985 0.11736 0.11859 Alpha virt. eigenvalues -- 0.13059 0.14946 0.15299 0.15881 0.17940 Alpha virt. eigenvalues -- 0.18727 0.18869 0.19774 0.20629 0.20996 Alpha virt. eigenvalues -- 0.21474 0.22645 0.22831 0.23510 0.26053 Alpha virt. eigenvalues -- 0.27336 0.27964 0.29099 0.33384 0.38994 Alpha virt. eigenvalues -- 0.39484 0.41541 0.42829 0.44131 0.45736 Alpha virt. eigenvalues -- 0.48845 0.49779 0.51838 0.52467 0.54413 Alpha virt. eigenvalues -- 0.54728 0.56684 0.59053 0.59158 0.59163 Alpha virt. eigenvalues -- 0.60999 0.61401 0.61603 0.62442 0.62763 Alpha virt. eigenvalues -- 0.66913 0.68058 0.70006 0.70142 0.73708 Alpha virt. eigenvalues -- 0.74348 0.74772 0.75226 0.80566 0.82016 Alpha virt. eigenvalues -- 0.87991 0.89140 0.93560 0.96789 0.98599 Alpha virt. eigenvalues -- 0.99771 1.02097 1.05699 1.07887 1.10678 Alpha virt. eigenvalues -- 1.14064 1.15913 1.18632 1.20062 1.22039 Alpha virt. eigenvalues -- 1.27941 1.29013 1.31265 1.33287 1.36426 Alpha virt. eigenvalues -- 1.37287 1.46463 1.46798 1.47471 1.48294 Alpha virt. eigenvalues -- 1.52300 1.62380 1.70073 1.70255 1.74472 Alpha virt. eigenvalues -- 1.81485 1.81679 1.82060 1.88178 1.88697 Alpha virt. eigenvalues -- 1.94057 1.95963 2.01122 2.14839 2.19687 Alpha virt. eigenvalues -- 2.20265 2.21725 2.22408 2.22820 2.28848 Alpha virt. eigenvalues -- 2.32174 2.34948 2.35771 2.36297 2.37249 Alpha virt. eigenvalues -- 2.39841 2.40692 2.43937 2.54037 2.57459 Alpha virt. eigenvalues -- 2.62460 2.65933 2.67524 2.68697 2.70430 Alpha virt. eigenvalues -- 2.71133 2.77321 2.82115 2.84334 2.89190 Alpha virt. eigenvalues -- 2.95416 2.98582 3.06883 3.09043 3.13396 Alpha virt. eigenvalues -- 3.14627 3.16009 3.24212 3.25525 3.28277 Alpha virt. eigenvalues -- 3.31388 3.33288 3.34230 3.43418 3.44072 Alpha virt. eigenvalues -- 3.46139 3.47764 3.50221 3.51687 3.52760 Alpha virt. eigenvalues -- 3.57582 3.59848 3.66179 3.66248 3.66692 Alpha virt. eigenvalues -- 3.80003 3.82566 3.87106 3.92082 4.05011 Alpha virt. eigenvalues -- 4.11391 4.18978 4.22010 4.25300 4.27430 Alpha virt. eigenvalues -- 4.29016 4.33064 4.50444 4.58956 4.93590 Alpha virt. eigenvalues -- 23.69565 23.96941 23.99948 24.12327 24.28209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433140 0.354880 -0.192280 0.001599 -0.004870 -0.004870 2 C 0.354880 4.719399 0.144685 -0.071882 -0.028893 -0.028893 3 C -0.192280 0.144685 5.319574 0.440000 0.389876 0.389876 4 H 0.001599 -0.071882 0.440000 0.571950 -0.027883 -0.027883 5 H -0.004870 -0.028893 0.389876 -0.027883 0.594978 -0.043399 6 H -0.004870 -0.028893 0.389876 -0.027883 -0.043399 0.594978 7 C -0.129089 0.536880 0.066099 -0.005560 -0.000034 -0.000034 8 C -0.047795 0.070570 -0.061007 0.004470 0.000758 0.000758 9 H -0.000000 0.023724 0.002914 -0.000081 0.000009 0.000009 10 H -0.005988 -0.015751 0.000256 0.000017 -0.000094 0.000204 11 H -0.005988 -0.015751 0.000256 0.000017 0.000204 -0.000094 12 H 0.004860 -0.028742 -0.011746 0.006483 0.000319 0.000319 13 H 0.442232 -0.036388 0.005991 -0.000379 0.000000 0.000000 14 H 0.385318 -0.041240 -0.005898 0.000042 -0.001560 0.004777 15 H 0.385318 -0.041240 -0.005898 0.000042 0.004777 -0.001560 7 8 9 10 11 12 1 C -0.129089 -0.047795 -0.000000 -0.005988 -0.005988 0.004860 2 C 0.536880 0.070570 0.023724 -0.015751 -0.015751 -0.028742 3 C 0.066099 -0.061007 0.002914 0.000256 0.000256 -0.011746 4 H -0.005560 0.004470 -0.000081 0.000017 0.000017 0.006483 5 H -0.000034 0.000758 0.000009 -0.000094 0.000204 0.000319 6 H -0.000034 0.000758 0.000009 0.000204 -0.000094 0.000319 7 C 5.169784 0.086405 -0.037957 -0.057085 -0.057085 0.376842 8 C 0.086405 5.250183 0.389052 0.439218 0.439218 -0.029364 9 H -0.037957 0.389052 0.570465 -0.027994 -0.027994 -0.009767 10 H -0.057085 0.439218 -0.027994 0.573701 -0.040554 0.004662 11 H -0.057085 0.439218 -0.027994 -0.040554 0.573701 0.004662 12 H 0.376842 -0.029364 -0.009767 0.004662 0.004662 0.617015 13 H -0.041017 0.002303 0.000259 -0.000301 -0.000301 0.000016 14 H 0.017087 0.001933 -0.000023 0.001209 -0.000542 -0.000308 15 H 0.017087 0.001933 -0.000023 -0.000542 0.001209 -0.000308 13 14 15 1 C 0.442232 0.385318 0.385318 2 C -0.036388 -0.041240 -0.041240 3 C 0.005991 -0.005898 -0.005898 4 H -0.000379 0.000042 0.000042 5 H 0.000000 -0.001560 0.004777 6 H 0.000000 0.004777 -0.001560 7 C -0.041017 0.017087 0.017087 8 C 0.002303 0.001933 0.001933 9 H 0.000259 -0.000023 -0.000023 10 H -0.000301 0.001209 -0.000542 11 H -0.000301 -0.000542 0.001209 12 H 0.000016 -0.000308 -0.000308 13 H 0.572312 -0.028548 -0.028548 14 H -0.028548 0.588390 -0.039581 15 H -0.028548 -0.039581 0.588390 Mulliken charges: 1 1 C -0.616466 2 C 0.458642 3 C -0.482696 4 H 0.109049 5 H 0.115812 6 H 0.115812 7 C 0.057678 8 C -0.548634 9 H 0.117407 10 H 0.129043 11 H 0.129043 12 H 0.065057 13 H 0.112366 14 H 0.118944 15 H 0.118944 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.266211 2 C 0.458642 3 C -0.142024 7 C 0.122735 8 C -0.173142 Electronic spatial extent (au): = 536.3341 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2643 Y= 0.0714 Z= 0.0000 Tot= 0.2738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9923 YY= -32.8764 ZZ= -34.8096 XY= 0.3071 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5672 YY= 0.6830 ZZ= -1.2502 XY= 0.3071 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9398 YYY= -0.8291 ZZZ= -0.0000 XYY= 0.0144 XXY= -0.7961 XXZ= 0.0000 XZZ= 2.3899 YZZ= 1.0715 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -229.7802 YYYY= -480.0919 ZZZZ= -61.3504 XXXY= -11.6721 XXXZ= -0.0000 YYYX= -8.2679 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -114.9129 XXZZ= -49.6761 YYZZ= -85.8669 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -3.6722 N-N= 1.746879306739D+02 E-N=-8.041985448954D+02 KE= 1.956154962607D+02 Symmetry A' KE= 1.875318641952D+02 Symmetry A" KE= 8.083632065494D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C5H10\BESSELMAN\25-Dec-20 21\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C5H10 UW Bootcamp 2-methyl-2-butene\\0,1\C\C,1,1.505460376\C,2,1.505976973,1,115.1033068 \H,3,1.091023688,2,111.7708221,1,180.,0\H,3,1.095742629,2,111.0409506, 1,-59.15040075,0\H,3,1.095742629,2,111.0409506,1,59.15040075,0\C,2,1.3 35024031,1,123.4077614,3,180.,0\C,7,1.509117796,2,126.5563229,1,0.,0\H ,8,1.090875445,7,110.6819851,2,180.,0\H,8,1.094137403,7,112.1858312,2, -60.33400445,0\H,8,1.094137403,7,112.1858312,2,60.33400445,0\H,7,1.086 833443,8,115.9894778,9,0.,0\H,1,1.0894272,2,112.8707717,3,180.,0\H,1,1 .09567995,2,110.6877886,3,-58.86676475,0\H,1,1.09567995,2,110.6877886, 3,58.86676475,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-196.6046293\R MSD=6.231e-09\Dipole=0.0322511,0.,-0.1027674\Quadrupole=0.5260283,-0.9 294913,0.403463,0.,-0.2241292,0.\PG=CS [SG(C5H4),X(H6)]\\@ The archive entry for this job was punched. I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 4 minutes 15.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 25.2 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 08:04:33 2021.