Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672891/Gau-7301.inp" -scrdir="/scratch/webmo-13362/672891/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7302. 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 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; ------------------------------------ C5H12O UW-Bootcamp tert-amyl alcohol ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 H 11 B11 10 A10 1 D9 0 H 11 B12 10 A11 1 D10 0 H 11 B13 10 A12 1 D11 0 H 10 B14 1 A13 2 D12 0 H 10 B15 1 A14 2 D13 0 O 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 Variables: B1 1.53255 B2 1.09155 B3 1.09431 B4 1.09292 B5 1.53267 B6 1.09009 B7 1.09305 B8 1.09431 B9 1.53759 B10 1.52938 B11 1.09252 B12 1.0922 B13 1.09066 B14 1.09414 B15 1.09469 B16 1.44291 B17 0.96395 A1 110.30865 A2 110.76123 A3 111.24357 A4 110.38086 A5 111.0037 A6 111.17703 A7 110.42368 A8 109.73435 A9 115.6991 A10 110.21986 A11 112.12752 A12 110.87625 A13 107.09662 A14 108.02528 A15 109.27809 A16 108.59192 D1 119.76958 D2 -120.52821 D3 -178.10617 D4 175.45635 D5 -63.55899 D6 55.75724 D7 57.51078 D8 -177.76692 D9 174.78982 D10 -65.78066 D11 55.18281 D12 -55.89169 D13 58.57598 D14 -57.52899 D15 -62.14816 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 1.532549 3 1 0 1.023695 0.000000 1.911401 4 1 0 -0.508057 0.888210 1.920453 5 1 0 -0.517439 -0.877449 1.928551 6 6 0 -1.435937 0.047480 -0.533766 7 1 0 -1.446230 0.128483 -1.620798 8 1 0 -1.994009 -0.847182 -0.245851 9 1 0 -1.966547 0.913246 -0.125820 10 6 0 0.777397 -1.220777 -0.519183 11 6 0 0.908247 -1.326286 -2.039296 12 1 0 1.550496 -2.169080 -2.305418 13 1 0 -0.056578 -1.487747 -2.525048 14 1 0 1.350051 -0.419993 -2.455196 15 1 0 1.776764 -1.178078 -0.075800 16 1 0 0.297831 -2.121430 -0.122711 17 8 0 0.731222 1.149072 -0.476382 18 1 0 0.281112 1.946395 -0.174942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532549 0.000000 3 H 2.168272 1.091549 0.000000 4 H 2.176046 1.094307 1.770667 0.000000 5 H 2.181048 1.092922 1.773500 1.765703 0.000000 6 C 1.532670 2.516710 3.468556 2.755173 2.786061 7 H 2.176022 3.471553 4.312013 3.741365 3.804264 8 H 2.180421 2.802945 3.804995 3.148415 2.628536 9 H 2.171901 2.729746 3.731733 2.512976 3.086574 10 C 1.537593 2.510826 2.731061 3.471605 2.790319 11 C 2.596667 3.916890 4.168977 4.752844 4.240029 12 H 3.524755 4.673215 4.771162 5.607374 4.885812 13 H 2.931290 4.322116 4.802339 5.060779 4.518783 14 H 2.833199 4.230974 4.398872 4.930544 4.786860 15 H 2.133191 2.670495 2.429804 3.670828 3.061236 16 H 2.145746 2.707223 3.027368 3.725843 2.533738 17 O 1.442911 2.427109 2.665973 2.710845 3.383732 18 H 1.974356 2.604420 2.948340 2.476534 3.610604 6 7 8 9 10 6 C 0.000000 7 H 1.090094 0.000000 8 H 1.093051 1.772699 0.000000 9 H 1.094311 1.766789 1.764730 0.000000 10 C 2.550988 2.824637 2.809801 3.498288 0.000000 11 C 3.106293 2.799117 3.445153 4.115986 1.529378 12 H 4.119548 3.837690 4.307290 5.159552 2.165086 13 H 2.867884 2.315383 3.059200 3.894746 2.188671 14 H 3.416454 2.969214 4.030687 4.266537 2.171942 15 H 3.468887 3.805497 3.789082 4.288183 1.094141 16 H 2.806971 3.216849 2.625148 3.786380 1.094692 17 O 2.431744 2.663191 3.386010 2.730653 2.370684 18 H 2.585129 2.894653 3.603510 2.474223 3.224249 11 12 13 14 15 11 C 0.000000 12 H 1.092523 0.000000 13 H 1.092205 1.759301 0.000000 14 H 1.090656 1.766895 1.767366 0.000000 15 H 2.152116 2.450403 3.075037 2.533437 0.000000 16 H 2.162905 2.517072 2.509658 3.072872 1.754810 17 O 2.932820 3.876430 3.430812 2.600119 2.582489 18 H 3.818319 4.804935 4.174969 3.455718 3.465420 16 17 18 16 H 0.000000 17 O 3.317995 0.000000 18 H 4.068195 0.963945 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] 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 -0.430561 -0.005007 0.007895 2 6 0 -1.643316 -0.836505 -0.424011 3 1 0 -1.584618 -1.840625 -0.000011 4 1 0 -2.573327 -0.373871 -0.079689 5 1 0 -1.698154 -0.921125 -1.512271 6 6 0 -0.534832 1.419543 -0.547858 7 1 0 0.281172 2.042591 -0.181450 8 1 0 -0.509740 1.419900 -1.640621 9 1 0 -1.477353 1.881902 -0.238997 10 6 0 0.864325 -0.710151 -0.428265 11 6 0 2.165939 -0.020351 -0.017199 12 1 0 3.023813 -0.639589 -0.289600 13 1 0 2.293367 0.945534 -0.510899 14 1 0 2.195580 0.143055 1.060739 15 1 0 0.842039 -1.717000 -0.000593 16 1 0 0.834007 -0.831799 -1.515754 17 8 0 -0.373374 0.041092 1.448935 18 1 0 -1.169123 0.477113 1.774295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5278043 2.5800346 2.5206665 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4337244992 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= 234 RedAO= T EigKep= 1.77D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -273.080435972 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 234 NOA= 25 NOB= 25 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.76307084D+02 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= 1.74D-13 3.33D-08 XBig12= 6.36D+00 4.60D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.74D-13 3.33D-08 XBig12= 1.09D-02 2.46D-02. 3 vectors produced by pass 2 Test12= 1.74D-13 3.33D-08 XBig12= 1.73D-05 1.48D-03. 3 vectors produced by pass 3 Test12= 1.74D-13 3.33D-08 XBig12= 4.94D-08 4.51D-05. 3 vectors produced by pass 4 Test12= 1.74D-13 3.33D-08 XBig12= 1.54D-10 3.19D-06. 3 vectors produced by pass 5 Test12= 1.74D-13 3.33D-08 XBig12= 2.99D-13 8.70D-08. 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 = 107.2748 Anisotropy = 51.6874 XX= 89.8747 YX= 1.4915 ZX= -0.5349 XY= 2.3228 YY= 90.2888 ZY= 2.1533 XZ= -2.0532 YZ= 0.8010 ZZ= 141.6611 Eigenvalues: 88.0924 91.9990 141.7331 2 C Isotropic = 148.5875 Anisotropy = 54.1526 XX= 165.8254 YX= 22.4146 ZX= 10.9649 XY= 23.1515 YY= 146.5902 ZY= 8.7682 XZ= 10.2625 YZ= 9.4180 ZZ= 133.3470 Eigenvalues: 128.6376 132.4357 184.6893 3 H Isotropic = 30.6389 Anisotropy = 7.3461 XX= 30.1311 YX= 3.1782 ZX= -0.5869 XY= 1.6979 YY= 34.2835 ZY= -1.4967 XZ= 0.0978 YZ= -0.4991 ZZ= 27.5020 Eigenvalues: 27.3524 29.0279 35.5363 4 H Isotropic = 30.9886 Anisotropy = 7.5088 XX= 35.9612 YX= -0.8064 ZX= -0.9856 XY= 1.0543 YY= 29.0398 ZY= -0.0085 XZ= -0.0179 YZ= 0.2874 ZZ= 27.9648 Eigenvalues: 27.9142 29.0571 35.9945 5 H Isotropic = 30.7520 Anisotropy = 8.2435 XX= 30.0536 YX= 1.5700 ZX= 3.4221 XY= 1.5592 YY= 28.6358 ZY= 2.5090 XZ= 2.5758 YZ= 1.9324 ZZ= 33.5666 Eigenvalues: 27.5974 28.4109 36.2477 6 C Isotropic = 155.0652 Anisotropy = 43.2241 XX= 135.3600 YX= -5.1915 ZX= 0.2625 XY= -1.1942 YY= 175.4866 ZY= -17.0381 XZ= -4.1731 YZ= -14.2717 ZZ= 154.3490 Eigenvalues: 134.3930 146.9213 183.8813 7 H Isotropic = 30.3263 Anisotropy = 6.3556 XX= 31.0940 YX= 0.9440 ZX= 0.8253 XY= 2.5849 YY= 33.6522 ZY= 0.5485 XZ= 0.3940 YZ= -0.4941 ZZ= 26.2328 Eigenvalues: 26.1523 30.2633 34.5634 8 H Isotropic = 30.9992 Anisotropy = 8.9652 XX= 27.9111 YX= -0.5020 ZX= 0.4750 XY= -0.4149 YY= 29.9212 ZY= -4.0302 XZ= 0.3547 YZ= -3.0264 ZZ= 35.1654 Eigenvalues: 27.7496 28.2721 36.9760 9 H Isotropic = 31.1615 Anisotropy = 7.0402 XX= 32.0944 YX= -2.4909 ZX= -0.4614 XY= -3.9767 YY= 33.0647 ZY= 0.2438 XZ= -0.3927 YZ= -0.4436 ZZ= 28.3256 Eigenvalues: 28.1857 29.4439 35.8550 10 C Isotropic = 144.9501 Anisotropy = 33.0665 XX= 159.8504 YX= -11.5267 ZX= -7.0192 XY= -10.6687 YY= 139.9851 ZY= 5.1877 XZ= -6.1993 YZ= 6.0719 ZZ= 135.0149 Eigenvalues: 131.3280 136.5279 166.9945 11 C Isotropic = 173.9874 Anisotropy = 16.9370 XX= 181.6865 YX= 4.6585 ZX= 3.4174 XY= 4.9471 YY= 173.7317 ZY= 3.2040 XZ= 4.6606 YZ= 3.0547 ZZ= 166.5440 Eigenvalues: 165.0364 171.6471 185.2787 12 H Isotropic = 31.1465 Anisotropy = 10.4976 XX= 36.8439 YX= -3.3396 ZX= -1.3050 XY= -2.8224 YY= 29.5436 ZY= 1.0663 XZ= -0.9051 YZ= 0.9791 ZZ= 27.0518 Eigenvalues: 26.6858 28.6087 38.1449 13 H Isotropic = 31.1084 Anisotropy = 7.9127 XX= 32.0672 YX= 3.0548 ZX= -0.9643 XY= 1.8991 YY= 33.5205 ZY= -3.1985 XZ= -1.0687 YZ= -2.5975 ZZ= 27.7376 Eigenvalues: 26.5352 30.4065 36.3835 14 H Isotropic = 30.5737 Anisotropy = 7.5733 XX= 31.4480 YX= 1.0913 ZX= 2.6121 XY= 0.3580 YY= 26.2817 ZY= 1.7263 XZ= 1.9517 YZ= 1.2427 ZZ= 33.9915 Eigenvalues: 25.9875 30.1111 35.6226 15 H Isotropic = 30.2903 Anisotropy = 6.0746 XX= 30.9817 YX= -0.5073 ZX= 0.3189 XY= 0.2571 YY= 34.2648 ZY= -0.9807 XZ= 0.1800 YZ= -0.5671 ZZ= 25.6244 Eigenvalues: 25.5452 30.9857 34.3400 16 H Isotropic = 30.6715 Anisotropy = 6.3381 XX= 30.8307 YX= 0.0442 ZX= -0.4842 XY= 0.1394 YY= 27.6763 ZY= 3.1122 XZ= -0.6885 YZ= 3.0523 ZZ= 33.5075 Eigenvalues: 26.3267 30.7909 34.8969 17 O Isotropic = 231.9446 Anisotropy = 57.9019 XX= 220.2240 YX= -20.2309 ZX= -28.1174 XY= -21.2544 YY= 212.8671 ZY= 0.9840 XZ= -8.3876 YZ= -0.7858 ZZ= 262.7427 Eigenvalues: 193.3878 231.9002 270.5459 18 H Isotropic = 32.2047 Anisotropy = 14.7508 XX= 33.9673 YX= -4.8419 ZX= -4.6641 XY= -5.0507 YY= 27.7558 ZY= 2.8032 XZ= -6.0193 YZ= 3.4001 ZZ= 34.8909 Eigenvalues: 25.0185 29.5570 42.0385 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11869 -10.22868 -10.16322 -10.16089 -10.16038 Alpha occ. eigenvalues -- -10.15106 -1.02098 -0.80033 -0.73588 -0.69592 Alpha occ. eigenvalues -- -0.63456 -0.56640 -0.49373 -0.46529 -0.44369 Alpha occ. eigenvalues -- -0.42574 -0.41685 -0.40187 -0.38749 -0.36749 Alpha occ. eigenvalues -- -0.35425 -0.34586 -0.33646 -0.31686 -0.27649 Alpha virt. eigenvalues -- -0.00405 0.02002 0.02532 0.03155 0.04195 Alpha virt. eigenvalues -- 0.05039 0.05724 0.06147 0.06594 0.08070 Alpha virt. eigenvalues -- 0.08461 0.09679 0.10074 0.10363 0.10635 Alpha virt. eigenvalues -- 0.12034 0.13668 0.14494 0.16312 0.17136 Alpha virt. eigenvalues -- 0.17876 0.18353 0.18754 0.19442 0.20125 Alpha virt. eigenvalues -- 0.21779 0.22741 0.23183 0.23561 0.24698 Alpha virt. eigenvalues -- 0.24890 0.25372 0.26155 0.27119 0.27517 Alpha virt. eigenvalues -- 0.28391 0.29840 0.33175 0.33361 0.34206 Alpha virt. eigenvalues -- 0.37125 0.40057 0.40702 0.41999 0.43641 Alpha virt. eigenvalues -- 0.46247 0.46646 0.48170 0.50607 0.51915 Alpha virt. eigenvalues -- 0.53002 0.55072 0.55564 0.58096 0.58872 Alpha virt. eigenvalues -- 0.59179 0.60670 0.61705 0.62668 0.62708 Alpha virt. eigenvalues -- 0.63939 0.64760 0.66143 0.68572 0.70894 Alpha virt. eigenvalues -- 0.72472 0.73087 0.73375 0.73745 0.75226 Alpha virt. eigenvalues -- 0.80588 0.84596 0.87511 0.88085 0.90747 Alpha virt. eigenvalues -- 0.93905 0.94644 0.98683 1.00273 1.05663 Alpha virt. eigenvalues -- 1.07040 1.07210 1.08722 1.11228 1.13368 Alpha virt. eigenvalues -- 1.15163 1.16622 1.19152 1.21120 1.22492 Alpha virt. eigenvalues -- 1.23578 1.24796 1.27395 1.29216 1.32011 Alpha virt. eigenvalues -- 1.34258 1.37385 1.39295 1.42353 1.45842 Alpha virt. eigenvalues -- 1.47325 1.48751 1.49700 1.51697 1.54312 Alpha virt. eigenvalues -- 1.64106 1.67500 1.74559 1.76133 1.79107 Alpha virt. eigenvalues -- 1.80775 1.82525 1.86714 1.87564 1.90108 Alpha virt. eigenvalues -- 1.90819 1.93727 2.01065 2.04149 2.08042 Alpha virt. eigenvalues -- 2.09517 2.11661 2.18517 2.20561 2.22449 Alpha virt. eigenvalues -- 2.23161 2.27053 2.30645 2.31062 2.32062 Alpha virt. eigenvalues -- 2.35056 2.36276 2.37301 2.38019 2.38792 Alpha virt. eigenvalues -- 2.40470 2.42727 2.43836 2.47912 2.48611 Alpha virt. eigenvalues -- 2.50780 2.52376 2.63432 2.65194 2.66894 Alpha virt. eigenvalues -- 2.70162 2.72413 2.74040 2.76587 2.79749 Alpha virt. eigenvalues -- 2.86995 2.87867 2.88422 2.91987 2.97963 Alpha virt. eigenvalues -- 2.98727 3.10777 3.18719 3.22663 3.23943 Alpha virt. eigenvalues -- 3.25652 3.27391 3.31593 3.33613 3.36443 Alpha virt. eigenvalues -- 3.40020 3.43481 3.45675 3.47527 3.54469 Alpha virt. eigenvalues -- 3.56322 3.56938 3.58115 3.60799 3.62870 Alpha virt. eigenvalues -- 3.64802 3.67626 3.68637 3.75820 3.82239 Alpha virt. eigenvalues -- 3.83504 3.88123 3.89944 3.97665 4.12987 Alpha virt. eigenvalues -- 4.20827 4.22342 4.24637 4.25462 4.27177 Alpha virt. eigenvalues -- 4.29888 4.35854 4.44664 4.51058 4.57620 Alpha virt. eigenvalues -- 5.18182 5.44952 5.82014 6.92362 7.04183 Alpha virt. eigenvalues -- 7.09647 7.20274 7.36550 23.78868 23.94349 Alpha virt. eigenvalues -- 23.98808 24.03493 24.09319 50.02419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943891 0.108698 -0.067484 -0.012876 0.003895 0.130673 2 C 0.108698 5.343733 0.436324 0.392701 0.396177 -0.004983 3 H -0.067484 0.436324 0.550557 -0.026481 -0.030398 0.020703 4 H -0.012876 0.392701 -0.026481 0.579757 -0.032396 -0.027269 5 H 0.003895 0.396177 -0.030398 -0.032396 0.559266 -0.013037 6 C 0.130673 -0.004983 0.020703 -0.027269 -0.013037 5.260227 7 H -0.048293 0.017882 -0.000396 -0.000149 -0.000036 0.425377 8 H -0.020565 -0.018593 -0.000006 0.000374 0.000300 0.418497 9 H 0.006739 -0.032583 -0.000013 0.002550 -0.000021 0.385904 10 C 0.220710 0.027302 -0.009846 0.020260 -0.018215 -0.079508 11 C 0.072268 -0.117478 -0.002214 0.001205 0.002031 0.009218 12 H 0.010465 0.002798 -0.000027 0.000016 -0.000017 0.000430 13 H -0.023235 0.001293 0.000017 -0.000009 0.000034 0.003944 14 H 0.013179 -0.004702 0.000029 -0.000014 0.000005 -0.005432 15 H -0.032908 -0.014951 0.003630 -0.000007 0.000445 0.020476 16 H -0.029601 -0.013939 -0.000065 -0.000057 0.000913 -0.009315 17 O 0.163005 0.014163 -0.006968 -0.011574 0.008148 0.009084 18 H 0.064923 -0.038370 -0.000294 0.003525 -0.000195 -0.030265 7 8 9 10 11 12 1 C -0.048293 -0.020565 0.006739 0.220710 0.072268 0.010465 2 C 0.017882 -0.018593 -0.032583 0.027302 -0.117478 0.002798 3 H -0.000396 -0.000006 -0.000013 -0.009846 -0.002214 -0.000027 4 H -0.000149 0.000374 0.002550 0.020260 0.001205 0.000016 5 H -0.000036 0.000300 -0.000021 -0.018215 0.002031 -0.000017 6 C 0.425377 0.418497 0.385904 -0.079508 0.009218 0.000430 7 H 0.550750 -0.029806 -0.027452 -0.013216 -0.001063 0.000073 8 H -0.029806 0.556979 -0.031513 -0.007736 0.002515 -0.000061 9 H -0.027452 -0.031513 0.578785 0.015607 0.000908 0.000013 10 C -0.013216 -0.007736 0.015607 5.316835 0.015708 -0.030319 11 C -0.001063 0.002515 0.000908 0.015708 5.312639 0.393861 12 H 0.000073 -0.000061 0.000013 -0.030319 0.393861 0.579843 13 H -0.001041 0.000034 0.000112 -0.032714 0.416556 -0.030666 14 H 0.000637 -0.000037 -0.000100 -0.069947 0.452187 -0.028244 15 H -0.000212 -0.000002 -0.000342 0.398769 -0.029577 -0.006939 16 H 0.000126 -0.000126 -0.000154 0.421975 -0.031051 -0.004788 17 O -0.003963 0.008266 -0.010651 -0.121494 -0.004127 -0.000057 18 H -0.001196 -0.000106 0.003093 0.022350 0.000930 0.000077 13 14 15 16 17 18 1 C -0.023235 0.013179 -0.032908 -0.029601 0.163005 0.064923 2 C 0.001293 -0.004702 -0.014951 -0.013939 0.014163 -0.038370 3 H 0.000017 0.000029 0.003630 -0.000065 -0.006968 -0.000294 4 H -0.000009 -0.000014 -0.000007 -0.000057 -0.011574 0.003525 5 H 0.000034 0.000005 0.000445 0.000913 0.008148 -0.000195 6 C 0.003944 -0.005432 0.020476 -0.009315 0.009084 -0.030265 7 H -0.001041 0.000637 -0.000212 0.000126 -0.003963 -0.001196 8 H 0.000034 -0.000037 -0.000002 -0.000126 0.008266 -0.000106 9 H 0.000112 -0.000100 -0.000342 -0.000154 -0.010651 0.003093 10 C -0.032714 -0.069947 0.398769 0.421975 -0.121494 0.022350 11 C 0.416556 0.452187 -0.029577 -0.031051 -0.004127 0.000930 12 H -0.030666 -0.028244 -0.006939 -0.004788 -0.000057 0.000077 13 H 0.591280 -0.033258 0.007969 -0.008054 -0.000622 0.000038 14 H -0.033258 0.534684 -0.004534 0.006798 -0.003240 -0.000564 15 H 0.007969 -0.004534 0.597638 -0.039356 -0.007755 0.000363 16 H -0.008054 0.006798 -0.039356 0.599574 0.008710 -0.000661 17 O -0.000622 -0.003240 -0.007755 0.008710 8.184993 0.238603 18 H 0.000038 -0.000564 0.000363 -0.000661 0.238603 0.488447 Mulliken charges: 1 1 C 0.496515 2 C -0.495473 3 H 0.132931 4 H 0.110443 5 H 0.123101 6 C -0.514724 7 H 0.131977 8 H 0.121587 9 H 0.109119 10 C -0.076521 11 C -0.494516 12 H 0.113542 13 H 0.108322 14 H 0.142555 15 H 0.107290 16 H 0.099070 17 O -0.464521 18 H 0.249302 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.496515 2 C -0.128998 6 C -0.152042 10 C 0.129840 11 C -0.130095 17 O -0.215219 Electronic spatial extent (au): = 663.7893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0852 Y= 0.5116 Z= -1.0110 Tot= 1.5689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9610 YY= -40.3964 ZZ= -41.5555 XY= -1.2904 XZ= -2.0892 YZ= 1.2775 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3433 YY= -0.0921 ZZ= -1.2512 XY= -1.2904 XZ= -2.0892 YZ= 1.2775 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6283 YYY= -0.9120 ZZZ= 3.6060 XYY= -0.2014 XXY= 1.4935 XXZ= 6.4408 XZZ= -4.8440 YZZ= 2.8726 YYZ= 3.0114 XYZ= -2.1579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -496.5316 YYYY= -238.8402 ZZZZ= -182.9885 XXXY= -9.7480 XXXZ= -11.7453 YYYX= 0.6381 YYYZ= 0.1625 ZZZX= -10.2126 ZZZY= 7.0084 XXYY= -120.7268 XXZZ= -108.0713 YYZZ= -73.0195 XXYZ= 3.5211 YYXZ= -3.2308 ZZXY= -3.7762 N-N= 2.674337244992D+02 E-N=-1.170488930033D+03 KE= 2.718348169577D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C5H12O1\BESSELMAN\25-Dec- 2021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C5H12O UW-Bootca mp tert-amyl alcohol\\0,1\C\C,1,1.53254899\H,2,1.091549027,1,110.30864 71\H,2,1.094307232,1,110.7612269,3,119.7695848,0\H,2,1.092921579,1,111 .2435671,3,-120.5282134,0\C,1,1.532669743,2,110.3808556,3,-178.106165, 0\H,6,1.090094229,1,111.0037043,2,175.4563543,0\H,6,1.093051101,1,111. 177031,2,-63.55899063,0\H,6,1.094311106,1,110.423676,2,55.75724275,0\C ,1,1.537593366,2,109.7343455,3,57.51078445,0\C,10,1.529378404,1,115.69 9097,2,-177.7669155,0\H,11,1.09252268,10,110.2198629,1,174.7898156,0\H ,11,1.092204843,10,112.1275209,1,-65.78066286,0\H,11,1.090655968,10,11 0.8762536,1,55.18280803,0\H,10,1.094141177,1,107.0966236,2,-55.8916878 9,0\H,10,1.094691731,1,108.0252839,2,58.57598288,0\O,1,1.442910861,2,1 09.2780928,3,-57.52898503,0\H,17,0.963945426,1,108.5919157,2,-62.14815 609,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-273.080436\RMSD=1.805e-0 9\Dipole=-0.5127546,-0.0444325,0.340737\Quadrupole=-0.977422,1.672247, -0.694825,-1.5079773,0.15246,0.8685062\PG=C01 [X(C5H12O1)]\\@ The archive entry for this job was punched. WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 11 minutes 40.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 2.6 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 08:04:05 2021.