Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198996/Gau-1560280.inp" -scrdir="/scratch/webmo-1704971/198996/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1560283. 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-2024 ****************************************** -------------------------------------------- #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; ------------------------------------------ C7H14O 1-methyl-1-cyclohexanol conformer 1 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 O 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 C 5 B10 6 A9 1 D8 0 H 11 B11 5 A10 6 D9 0 H 11 B12 5 A11 6 D10 0 H 11 B13 5 A12 6 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 2 A15 1 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 6 D16 0 H 2 B19 1 A18 6 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.53249 B2 1.53254 B3 1.53237 B4 1.54075 B5 1.53259 B6 1.09351 B7 1.09563 B8 1.44388 B9 0.96435 B10 1.52908 B11 1.09481 B12 1.09187 B13 1.09269 B14 1.09621 B15 1.09671 B16 1.09411 B17 1.09405 B18 1.09762 B19 1.09396 B20 1.09352 B21 1.09406 A1 111.09561 A2 111.34751 A3 112.97066 A4 111.50374 A5 110.51537 A6 109.57572 A7 105.3053 A8 108.47954 A9 110.89259 A10 110.76461 A11 110.25045 A12 111.28062 A13 109.55538 A14 110.46607 A15 109.21832 A16 110.41568 A17 109.41447 A18 110.24911 A19 109.44626 A20 110.29798 D1 54.97735 D2 -54.7006 D3 -54.92351 D4 176.29539 D5 -65.95356 D6 65.97008 D7 179.23249 D8 -175.93983 D9 -178.2715 D10 -58.55357 D11 61.987 D12 66.18935 D13 -177.10953 D14 -65.74368 D15 177.04404 D16 65.8666 D17 -177.33202 D18 65.83682 D19 -176.83875 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 1.532494 3 6 0 1.429834 0.000000 2.084095 4 6 0 2.245077 1.168794 1.520674 5 6 0 2.255551 1.207349 -0.019555 6 6 0 0.819430 1.166949 -0.561791 7 1 0 0.863196 1.114126 -1.653143 8 1 0 0.332809 2.114397 -0.304993 9 8 0 2.892488 0.020072 -0.538672 10 1 0 3.807226 0.005726 -0.233694 11 6 0 2.997063 2.442835 -0.531239 12 1 0 4.029887 2.453675 -0.168237 13 1 0 3.019411 2.445043 -1.622874 14 1 0 2.516212 3.363162 -0.191003 15 1 0 1.830702 2.115343 1.886741 16 1 0 3.278919 1.125632 1.884116 17 1 0 1.918607 -0.941927 1.817734 18 1 0 1.417342 0.052875 3.176799 19 1 0 -0.529919 0.889297 1.897343 20 1 0 -0.550075 -0.866496 1.911117 21 1 0 0.422085 -0.940798 -0.364059 22 1 0 -1.024556 0.056587 -0.379531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532494 0.000000 3 C 2.527425 1.532543 0.000000 4 C 2.952779 2.531125 1.532365 0.000000 5 C 2.558434 2.992333 2.562195 1.540747 0.000000 6 C 1.532594 2.533626 2.955516 2.523715 1.535609 7 H 2.172387 3.483485 3.940723 3.462037 2.148477 8 H 2.162049 2.820956 3.373704 2.807846 2.145029 9 O 2.942288 3.557614 3.003109 2.445324 1.443883 10 H 3.814396 4.196954 3.320266 2.621229 1.974196 11 C 3.902825 4.382787 3.906869 2.529627 1.529080 12 H 4.721103 5.015276 4.225375 2.772884 2.173408 13 H 4.210558 5.005140 4.716631 3.479986 2.164717 14 H 4.204600 4.540113 4.203230 2.796177 2.178271 15 H 3.374306 2.819865 2.162018 1.096206 2.153814 16 H 3.945662 3.484536 2.173972 1.096713 2.162850 17 H 2.805786 2.156303 1.094108 2.156379 2.847551 18 H 3.479039 2.171496 1.094054 2.161752 3.500298 19 H 2.161383 1.097624 2.160176 2.814357 3.396248 20 H 2.169278 1.093962 2.168128 3.479616 3.987464 21 H 1.093525 2.158743 2.809647 3.365398 2.845140 22 H 1.094057 2.169967 3.478029 3.941864 3.494702 6 7 8 9 10 6 C 0.000000 7 H 1.093506 0.000000 8 H 1.095629 1.760499 0.000000 9 O 2.369268 2.560669 3.315533 0.000000 10 H 3.222268 3.451188 4.064868 0.964346 0.000000 11 C 2.524065 2.752730 2.693940 2.425029 2.585420 12 H 3.481032 3.745299 3.715131 2.711701 2.458926 13 H 2.756690 2.534071 3.010643 2.659340 2.915603 14 H 2.799983 3.150948 2.517868 3.382115 3.597348 15 H 2.813793 3.803850 2.654691 3.376415 3.585160 16 H 3.468897 4.283462 3.801239 2.691002 2.453246 17 H 3.364176 4.169919 4.044977 2.725166 2.945043 18 H 3.946608 4.976110 4.189149 3.997731 4.164760 19 H 2.818719 3.820637 2.663730 4.289824 4.912519 20 H 3.482200 4.315570 3.817898 4.317257 4.934274 21 H 2.153968 2.465569 3.057070 2.656436 3.517397 22 H 2.160187 2.510794 2.466288 3.920445 4.834250 11 12 13 14 15 11 C 0.000000 12 H 1.094812 0.000000 13 H 1.091866 1.771188 0.000000 14 H 1.092694 1.766040 1.773811 0.000000 15 H 2.704492 3.028831 3.720098 2.518729 0.000000 16 H 2.765575 2.557304 3.755951 3.145533 1.754100 17 H 4.258797 4.464492 4.951880 4.788104 3.059312 18 H 4.685827 4.876320 5.596960 4.848465 2.467568 19 H 4.555338 5.244591 5.235458 4.445235 2.660044 20 H 5.431295 6.026882 6.016362 5.631255 3.815765 21 H 4.255283 4.957523 4.449117 4.789508 4.048494 22 H 4.678741 5.598042 4.858425 4.848301 4.186522 16 17 18 19 20 16 H 0.000000 17 H 2.475813 0.000000 18 H 2.507450 1.757258 0.000000 19 H 3.816186 3.058595 2.475568 0.000000 20 H 4.316306 2.471600 2.513549 1.755962 0.000000 21 H 4.181617 2.645714 3.809935 3.060964 2.475286 22 H 4.978639 3.806207 4.313974 2.474314 2.514812 21 22 21 H 0.000000 22 H 1.757210 0.000000 Stoichiometry C7H14O Framework group C1[X(C7H14O)] Deg. of freedom 60 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 -1.324351 -1.256658 0.164022 2 6 0 -2.078135 0.004937 -0.270403 3 6 0 -1.313462 1.270545 0.132339 4 6 0 0.118641 1.254156 -0.412598 5 6 0 0.902433 -0.008366 -0.005645 6 6 0 0.109093 -1.269305 -0.378124 7 1 0 0.652102 -2.142209 -0.005385 8 1 0 0.087625 -1.346459 -1.470822 9 8 0 1.046050 -0.058717 1.430195 10 1 0 1.551889 0.711704 1.713993 11 6 0 2.287865 -0.024882 -0.652476 12 1 0 2.862883 0.859999 -0.361006 13 1 0 2.842063 -0.910893 -0.336219 14 1 0 2.216443 -0.029718 -1.742823 15 1 0 0.095339 1.307971 -1.507234 16 1 0 0.668107 2.140680 -0.073568 17 1 0 -1.283065 1.340975 1.223755 18 1 0 -1.834452 2.162312 -0.228600 19 1 0 -2.212197 -0.007080 -1.359743 20 1 0 -3.081266 0.015745 0.165905 21 1 0 -1.293674 -1.304520 1.256068 22 1 0 -1.852695 -2.151333 -0.178571 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0995475 1.7303642 1.4960433 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 316 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 448 primitive gaussians, 316 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 420.2572998489 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 300 RedAO= T EigKep= 1.28D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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) = -350.523309493 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 300 NBasis= 300 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 300 NOA= 32 NOB= 32 NVA= 268 NVB= 268 **** Warning!!: The largest alpha MO coefficient is 0.71062759D+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= 22 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= 2.86D-13 3.33D-08 XBig12= 1.46D+01 4.95D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.86D-13 3.33D-08 XBig12= 2.20D-02 3.19D-02. 3 vectors produced by pass 2 Test12= 2.86D-13 3.33D-08 XBig12= 3.12D-05 1.95D-03. 3 vectors produced by pass 3 Test12= 2.86D-13 3.33D-08 XBig12= 5.33D-08 4.46D-05. 3 vectors produced by pass 4 Test12= 2.86D-13 3.33D-08 XBig12= 9.62D-11 2.18D-06. 3 vectors produced by pass 5 Test12= 2.86D-13 3.33D-08 XBig12= 1.89D-13 7.61D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 = 157.5288 Anisotropy = 13.1549 XX= 158.3808 YX= -7.3446 ZX= -0.6594 XY= -2.6072 YY= 163.0989 ZY= -1.8910 XZ= 3.2748 YZ= 1.4447 ZZ= 151.1069 Eigenvalues: 150.8348 155.4530 166.2988 2 C Isotropic = 153.3353 Anisotropy = 3.4365 XX= 149.2846 YX= 0.0292 ZX= 3.8473 XY= 0.0569 YY= 155.1011 ZY= -0.0421 XZ= -3.9174 YZ= -0.0693 ZZ= 155.6202 Eigenvalues: 149.2841 155.0955 155.6263 3 C Isotropic = 157.3925 Anisotropy = 14.5823 XX= 158.4042 YX= 7.7549 ZX= -0.6838 XY= 4.1722 YY= 163.0040 ZY= 1.4672 XZ= 3.3282 YZ= -1.9597 ZZ= 150.7693 Eigenvalues: 150.3683 154.6952 167.1141 4 C Isotropic = 138.9644 Anisotropy = 25.8603 XX= 142.1445 YX= -8.2042 ZX= 6.5503 XY= -15.9438 YY= 141.8027 ZY= -6.7052 XZ= 7.3121 YZ= 0.7175 ZZ= 132.9458 Eigenvalues: 127.6866 133.0019 156.2046 5 C Isotropic = 108.1875 Anisotropy = 56.9183 XX= 91.6107 YX= -2.1054 ZX= 7.4807 XY= -2.8603 YY= 87.1456 ZY= 1.6296 XZ= 0.8662 YZ= 0.0714 ZZ= 145.8061 Eigenvalues: 85.9336 92.4958 146.1330 6 C Isotropic = 142.5391 Anisotropy = 22.7728 XX= 146.7030 YX= 8.1626 ZX= 2.9483 XY= 15.2510 YY= 142.8188 ZY= 6.0370 XZ= 3.7071 YZ= 0.4372 ZZ= 138.0955 Eigenvalues: 132.8708 137.0255 157.7210 7 H Isotropic = 30.2049 Anisotropy = 6.8596 XX= 31.0800 YX= -1.9575 ZX= -0.1211 XY= -2.4572 YY= 33.4315 ZY= -0.5440 XZ= -0.1588 YZ= -0.6235 ZZ= 26.1033 Eigenvalues: 26.0347 29.8021 34.7779 8 H Isotropic = 30.7938 Anisotropy = 6.6342 XX= 30.1146 YX= 1.0246 ZX= -0.9992 XY= 0.4663 YY= 29.1859 ZY= 3.7439 XZ= -0.3648 YZ= 3.4146 ZZ= 33.0808 Eigenvalues: 26.7659 30.3988 35.2166 9 O Isotropic = 239.3249 Anisotropy = 90.1737 XX= 210.3413 YX= 28.7701 ZX= 43.0662 XY= 33.8859 YY= 254.1481 ZY= 30.8603 XZ= 22.2121 YZ= 14.4632 ZZ= 253.4853 Eigenvalues: 187.3574 231.1765 299.4407 10 H Isotropic = 32.5832 Anisotropy = 15.8117 XX= 30.0878 YX= 5.8985 ZX= 4.5152 XY= 6.0462 YY= 33.5371 ZY= 4.3184 XZ= 4.9003 YZ= 5.5117 ZZ= 34.1248 Eigenvalues: 25.4661 29.1593 43.1243 11 C Isotropic = 149.0295 Anisotropy = 55.0592 XX= 176.3606 YX= -0.0398 ZX= -20.6680 XY= 0.2006 YY= 128.4896 ZY= 0.8322 XZ= -19.7069 YZ= 2.0273 ZZ= 142.2383 Eigenvalues: 128.1124 133.2405 185.7357 12 H Isotropic = 31.0818 Anisotropy = 7.7170 XX= 34.4162 YX= 3.9179 ZX= 0.0601 XY= 2.4067 YY= 30.6383 ZY= 0.2403 XZ= -0.9191 YZ= -0.1662 ZZ= 28.1910 Eigenvalues: 28.0957 28.9233 36.2265 13 H Isotropic = 30.6146 Anisotropy = 7.8424 XX= 33.8362 YX= -3.9825 ZX= 0.2561 XY= -2.5418 YY= 30.5311 ZY= -0.4544 XZ= -0.7828 YZ= 0.1408 ZZ= 27.4766 Eigenvalues: 27.4083 28.5926 35.8429 14 H Isotropic = 30.8970 Anisotropy = 8.5535 XX= 30.3986 YX= 0.0094 ZX= -3.8125 XY= 0.0153 YY= 27.3834 ZY= 0.0991 XZ= -2.6601 YZ= 0.1317 ZZ= 34.9090 Eigenvalues: 27.3793 28.7124 36.5993 15 H Isotropic = 30.4979 Anisotropy = 6.5665 XX= 29.7231 YX= -1.0391 ZX= -0.6198 XY= -0.5119 YY= 28.9212 ZY= -3.7020 XZ= -0.2341 YZ= -3.2445 ZZ= 32.8494 Eigenvalues: 26.6410 29.9771 34.8755 16 H Isotropic = 30.6189 Anisotropy = 6.4114 XX= 31.6054 YX= 1.8178 ZX= -0.4591 XY= 2.3444 YY= 33.5757 ZY= 0.2215 XZ= -0.2771 YZ= 0.2117 ZZ= 26.6755 Eigenvalues: 26.6257 30.3378 34.8931 17 H Isotropic = 30.1006 Anisotropy = 7.0249 XX= 29.3879 YX= -0.8318 ZX= -1.3916 XY= -0.9814 YY= 28.4416 ZY= 3.6698 XZ= -1.1037 YZ= 2.9884 ZZ= 32.4725 Eigenvalues: 26.5530 28.9650 34.7839 18 H Isotropic = 30.4746 Anisotropy = 10.1447 XX= 30.6493 YX= -3.2185 ZX= 0.4611 XY= -3.9428 YY= 35.0856 ZY= -1.2522 XZ= 0.6273 YZ= -1.2358 ZZ= 25.6889 Eigenvalues: 25.5254 28.6607 37.2378 19 H Isotropic = 30.8118 Anisotropy = 8.5143 XX= 30.2140 YX= 0.0515 ZX= 4.8422 XY= 0.0705 YY= 28.9003 ZY= 0.0660 XZ= 4.0708 YZ= 0.0593 ZZ= 33.3210 Eigenvalues: 27.0479 28.8995 36.4880 20 H Isotropic = 30.2436 Anisotropy = 9.6207 XX= 36.3242 YX= -0.0626 ZX= -1.7452 XY= -0.0272 YY= 28.2021 ZY= -0.0062 XZ= -1.9858 YZ= 0.0020 ZZ= 26.2044 Eigenvalues: 25.8714 28.2019 36.6574 21 H Isotropic = 30.0955 Anisotropy = 7.0862 XX= 29.4389 YX= 0.8994 ZX= -1.5548 XY= 0.9456 YY= 28.1531 ZY= -3.5156 XZ= -1.2744 YZ= -2.7555 ZZ= 32.6944 Eigenvalues: 26.5398 28.9269 34.8196 22 H Isotropic = 30.5125 Anisotropy = 10.1863 XX= 30.8162 YX= 3.3561 ZX= 0.4221 XY= 3.9915 YY= 35.0704 ZY= 1.0721 XZ= 0.5501 YZ= 1.0381 ZZ= 25.6508 Eigenvalues: 25.5324 28.7017 37.3034 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11841 -10.22511 -10.16475 -10.16020 -10.15977 Alpha occ. eigenvalues -- -10.15976 -10.15921 -10.15641 -1.02055 -0.82596 Alpha occ. eigenvalues -- -0.76050 -0.74350 -0.68255 -0.61623 -0.59039 Alpha occ. eigenvalues -- -0.55571 -0.48589 -0.47488 -0.45059 -0.44484 Alpha occ. eigenvalues -- -0.42190 -0.41916 -0.39027 -0.37909 -0.37375 Alpha occ. eigenvalues -- -0.36303 -0.35138 -0.33651 -0.32002 -0.31260 Alpha occ. eigenvalues -- -0.29798 -0.27254 Alpha virt. eigenvalues -- -0.00484 0.01480 0.02013 0.02616 0.03875 Alpha virt. eigenvalues -- 0.04106 0.04640 0.05178 0.05980 0.07013 Alpha virt. eigenvalues -- 0.07904 0.08478 0.08852 0.09484 0.09609 Alpha virt. eigenvalues -- 0.10310 0.11814 0.12604 0.13189 0.14033 Alpha virt. eigenvalues -- 0.14455 0.14731 0.14843 0.16912 0.17515 Alpha virt. eigenvalues -- 0.17568 0.18164 0.18758 0.18921 0.19768 Alpha virt. eigenvalues -- 0.19918 0.20263 0.20944 0.22413 0.22673 Alpha virt. eigenvalues -- 0.23246 0.24188 0.24261 0.26431 0.26555 Alpha virt. eigenvalues -- 0.27040 0.27471 0.28179 0.28921 0.29257 Alpha virt. eigenvalues -- 0.29568 0.30556 0.31918 0.32450 0.33722 Alpha virt. eigenvalues -- 0.34361 0.34850 0.37487 0.38905 0.41353 Alpha virt. eigenvalues -- 0.42104 0.43589 0.44338 0.45828 0.47243 Alpha virt. eigenvalues -- 0.47612 0.51785 0.53166 0.53734 0.54299 Alpha virt. eigenvalues -- 0.54640 0.55705 0.55793 0.58659 0.59167 Alpha virt. eigenvalues -- 0.59962 0.60916 0.61136 0.62660 0.63510 Alpha virt. eigenvalues -- 0.64613 0.65297 0.66003 0.67440 0.68617 Alpha virt. eigenvalues -- 0.69548 0.70977 0.71758 0.73080 0.73514 Alpha virt. eigenvalues -- 0.74178 0.74463 0.75137 0.75931 0.77881 Alpha virt. eigenvalues -- 0.81836 0.83706 0.86649 0.86859 0.88435 Alpha virt. eigenvalues -- 0.92506 0.93393 0.95033 0.95615 0.97830 Alpha virt. eigenvalues -- 0.99495 1.02109 1.03361 1.05078 1.08983 Alpha virt. eigenvalues -- 1.10489 1.11823 1.14102 1.15993 1.17178 Alpha virt. eigenvalues -- 1.20321 1.20698 1.22989 1.24443 1.26002 Alpha virt. eigenvalues -- 1.26594 1.27662 1.29648 1.31371 1.31921 Alpha virt. eigenvalues -- 1.32332 1.35164 1.37091 1.37629 1.39455 Alpha virt. eigenvalues -- 1.39741 1.40885 1.41322 1.43907 1.45062 Alpha virt. eigenvalues -- 1.46441 1.46948 1.50694 1.54930 1.58034 Alpha virt. eigenvalues -- 1.60420 1.67838 1.72569 1.76450 1.77888 Alpha virt. eigenvalues -- 1.78118 1.79688 1.82984 1.83672 1.87066 Alpha virt. eigenvalues -- 1.88800 1.90654 1.92515 1.93982 1.94472 Alpha virt. eigenvalues -- 2.01780 2.02206 2.08041 2.11173 2.12020 Alpha virt. eigenvalues -- 2.14295 2.16933 2.18332 2.22554 2.23352 Alpha virt. eigenvalues -- 2.24564 2.27760 2.28461 2.30281 2.33576 Alpha virt. eigenvalues -- 2.35294 2.35484 2.35806 2.36826 2.37475 Alpha virt. eigenvalues -- 2.40724 2.41109 2.41958 2.45512 2.47144 Alpha virt. eigenvalues -- 2.50144 2.54050 2.54827 2.58853 2.61082 Alpha virt. eigenvalues -- 2.66011 2.67223 2.69641 2.73498 2.75866 Alpha virt. eigenvalues -- 2.76820 2.79086 2.81425 2.85190 2.87186 Alpha virt. eigenvalues -- 2.87881 2.88194 2.90137 2.91863 2.95086 Alpha virt. eigenvalues -- 2.97443 2.99396 3.01449 3.05704 3.18861 Alpha virt. eigenvalues -- 3.23426 3.27221 3.30950 3.31175 3.32050 Alpha virt. eigenvalues -- 3.34834 3.36157 3.37268 3.42163 3.45769 Alpha virt. eigenvalues -- 3.47280 3.48987 3.50924 3.51670 3.53297 Alpha virt. eigenvalues -- 3.55435 3.57203 3.58465 3.60751 3.62567 Alpha virt. eigenvalues -- 3.63659 3.63734 3.65723 3.69226 3.70637 Alpha virt. eigenvalues -- 3.72960 3.73489 3.74572 3.76133 3.79731 Alpha virt. eigenvalues -- 3.81210 3.84328 3.86590 3.90720 3.94327 Alpha virt. eigenvalues -- 4.02727 4.07186 4.10692 4.15726 4.23620 Alpha virt. eigenvalues -- 4.24617 4.27485 4.27564 4.28579 4.31058 Alpha virt. eigenvalues -- 4.37302 4.40680 4.44637 4.50903 4.54850 Alpha virt. eigenvalues -- 4.57428 4.58998 5.20689 5.48163 5.82614 Alpha virt. eigenvalues -- 6.93493 7.05007 7.11844 7.21637 7.37536 Alpha virt. eigenvalues -- 23.81702 23.91742 23.97076 23.99700 24.02917 Alpha virt. eigenvalues -- 24.03459 24.15165 50.05489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.685196 0.014236 -0.022069 0.193451 -0.017328 -0.022699 2 C 0.014236 5.268552 0.154806 -0.171839 0.105009 -0.019925 3 C -0.022069 0.154806 5.492685 -0.014803 -0.031179 0.164228 4 C 0.193451 -0.171839 -0.014803 5.832879 -0.129444 -0.283954 5 C -0.017328 0.105009 -0.031179 -0.129444 5.652013 0.180682 6 C -0.022699 -0.019925 0.164228 -0.283954 0.180682 5.660522 7 H 0.012366 0.008302 -0.008086 0.025543 -0.024535 0.356021 8 H -0.063002 0.000958 0.007574 -0.012973 -0.033526 0.442569 9 O -0.037087 -0.027050 -0.022270 0.084803 0.153328 -0.082626 10 H 0.012914 0.001436 -0.017986 -0.025626 0.094026 0.006852 11 C -0.207425 0.048043 -0.116984 0.161074 -0.304247 -0.092527 12 H -0.001631 0.000070 0.002674 -0.036989 -0.024489 0.033120 13 H -0.000004 0.000402 -0.003010 0.034885 -0.099798 -0.025923 14 H -0.001174 -0.000501 -0.001972 -0.028797 0.031725 -0.016775 15 H 0.016884 -0.005436 -0.075189 0.464471 -0.048268 -0.006795 16 H -0.010907 0.013299 0.013935 0.345713 0.005989 0.018655 17 H -0.013686 -0.050882 0.460036 -0.066093 -0.003721 0.016450 18 H 0.016263 -0.034034 0.407059 -0.032890 0.002409 -0.007561 19 H -0.077959 0.470053 -0.085302 0.014019 0.011451 -0.001372 20 H -0.031977 0.398652 -0.033736 0.013577 -0.002592 0.011220 21 H 0.463790 -0.040697 -0.016722 0.010856 0.022521 -0.090819 22 H 0.401012 -0.033808 0.017692 -0.002846 -0.006712 -0.025880 7 8 9 10 11 12 1 C 0.012366 -0.063002 -0.037087 0.012914 -0.207425 -0.001631 2 C 0.008302 0.000958 -0.027050 0.001436 0.048043 0.000070 3 C -0.008086 0.007574 -0.022270 -0.017986 -0.116984 0.002674 4 C 0.025543 -0.012973 0.084803 -0.025626 0.161074 -0.036989 5 C -0.024535 -0.033526 0.153328 0.094026 -0.304247 -0.024489 6 C 0.356021 0.442569 -0.082626 0.006852 -0.092527 0.033120 7 H 0.591159 -0.038232 -0.005358 0.000396 -0.020957 -0.000315 8 H -0.038232 0.593633 0.007456 -0.000687 -0.006678 -0.000164 9 O -0.005358 0.007456 8.179752 0.240346 -0.003793 -0.011098 10 H 0.000396 -0.000687 0.240346 0.485066 -0.049768 0.002756 11 C -0.020957 -0.006678 -0.003793 -0.049768 5.789037 0.396526 12 H -0.000315 -0.000164 -0.011098 0.002756 0.396526 0.581415 13 H 0.004250 0.000107 -0.006131 0.000143 0.469593 -0.026838 14 H 0.000303 0.000950 0.007907 -0.000249 0.388197 -0.032670 15 H -0.000047 -0.002467 0.006558 0.000156 -0.007433 0.000306 16 H -0.000406 -0.000103 -0.013879 0.003098 -0.042322 0.004221 17 H -0.000032 -0.000399 -0.001907 0.001295 0.002158 0.000028 18 H 0.000134 -0.000044 -0.000528 -0.000097 0.001542 -0.000012 19 H -0.000061 0.000541 -0.000931 0.000053 0.005476 0.000001 20 H -0.000345 -0.000037 0.000389 -0.000003 0.001106 -0.000004 21 H -0.006495 0.007403 -0.003424 -0.000463 0.001668 -0.000008 22 H -0.004810 -0.008036 0.000054 0.000066 0.000946 0.000023 13 14 15 16 17 18 1 C -0.000004 -0.001174 0.016884 -0.010907 -0.013686 0.016263 2 C 0.000402 -0.000501 -0.005436 0.013299 -0.050882 -0.034034 3 C -0.003010 -0.001972 -0.075189 0.013935 0.460036 0.407059 4 C 0.034885 -0.028797 0.464471 0.345713 -0.066093 -0.032890 5 C -0.099798 0.031725 -0.048268 0.005989 -0.003721 0.002409 6 C -0.025923 -0.016775 -0.006795 0.018655 0.016450 -0.007561 7 H 0.004250 0.000303 -0.000047 -0.000406 -0.000032 0.000134 8 H 0.000107 0.000950 -0.002467 -0.000103 -0.000399 -0.000044 9 O -0.006131 0.007907 0.006558 -0.013879 -0.001907 -0.000528 10 H 0.000143 -0.000249 0.000156 0.003098 0.001295 -0.000097 11 C 0.469593 0.388197 -0.007433 -0.042322 0.002158 0.001542 12 H -0.026838 -0.032670 0.000306 0.004221 0.000028 -0.000012 13 H 0.548464 -0.030761 -0.000059 -0.000372 0.000001 0.000021 14 H -0.030761 0.553148 0.001489 0.000518 0.000005 -0.000002 15 H -0.000059 0.001489 0.586185 -0.040012 0.007694 -0.007749 16 H -0.000372 0.000518 -0.040012 0.616142 -0.007252 -0.005416 17 H 0.000001 0.000005 0.007694 -0.007252 0.580916 -0.040494 18 H 0.000021 -0.000002 -0.007749 -0.005416 -0.040494 0.613576 19 H -0.000001 -0.000016 0.000642 -0.000171 0.008078 -0.007605 20 H -0.000004 0.000001 0.000025 -0.000385 -0.006821 -0.004909 21 H -0.000007 -0.000002 -0.000472 -0.000036 0.000684 -0.000073 22 H -0.000004 0.000007 -0.000056 0.000138 -0.000110 -0.000395 19 20 21 22 1 C -0.077959 -0.031977 0.463790 0.401012 2 C 0.470053 0.398652 -0.040697 -0.033808 3 C -0.085302 -0.033736 -0.016722 0.017692 4 C 0.014019 0.013577 0.010856 -0.002846 5 C 0.011451 -0.002592 0.022521 -0.006712 6 C -0.001372 0.011220 -0.090819 -0.025880 7 H -0.000061 -0.000345 -0.006495 -0.004810 8 H 0.000541 -0.000037 0.007403 -0.008036 9 O -0.000931 0.000389 -0.003424 0.000054 10 H 0.000053 -0.000003 -0.000463 0.000066 11 C 0.005476 0.001106 0.001668 0.000946 12 H 0.000001 -0.000004 -0.000008 0.000023 13 H -0.000001 -0.000004 -0.000007 -0.000004 14 H -0.000016 0.000001 -0.000002 0.000007 15 H 0.000642 0.000025 -0.000472 -0.000056 16 H -0.000171 -0.000385 -0.000036 0.000138 17 H 0.008078 -0.006821 0.000684 -0.000110 18 H -0.007605 -0.004909 -0.000073 -0.000395 19 H 0.609999 -0.040629 0.007542 -0.007381 20 H -0.040629 0.609978 -0.007105 -0.004890 21 H 0.007542 -0.007105 0.566849 -0.039283 22 H -0.007381 -0.004890 -0.039283 0.614318 Mulliken charges: 1 1 C -0.309165 2 C -0.099644 3 C -0.271381 4 C -0.375016 5 C 0.466688 6 C -0.213462 7 H 0.111205 8 H 0.105158 9 O -0.464510 10 H 0.246273 11 C -0.413232 12 H 0.113078 13 H 0.135047 14 H 0.128669 15 H 0.109571 16 H 0.099553 17 H 0.114052 18 H 0.100808 19 H 0.093574 20 H 0.098489 21 H 0.124292 22 H 0.099956 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.084917 2 C 0.092418 3 C -0.056521 4 C -0.165892 5 C 0.466688 6 C 0.002900 9 O -0.218238 11 C -0.036439 Electronic spatial extent (au): = 987.6492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3820 Y= 1.0268 Z= -0.9447 Tot= 1.4466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3765 YY= -51.4997 ZZ= -53.3364 XY= 1.9915 XZ= 0.2546 YZ= 2.4031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6943 YY= 0.5712 ZZ= -1.2655 XY= 1.9915 XZ= 0.2546 YZ= 2.4031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6233 YYY= -0.1954 ZZZ= 3.5444 XYY= 3.5784 XXY= 3.1132 XXZ= 5.7132 XZZ= 2.0374 YZZ= 4.5648 YYZ= 3.8140 XYZ= 4.2016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -762.1506 YYYY= -385.9530 ZZZZ= -220.1458 XXXY= 5.2688 XXXZ= 12.1000 YYYX= 1.2838 YYYZ= 1.7658 ZZZX= 9.1336 ZZZY= 9.3672 XXYY= -186.4477 XXZZ= -161.3909 YYZZ= -101.7581 XXYZ= 7.0221 YYXZ= 7.9987 ZZXY= 7.8545 N-N= 4.202572998489D+02 E-N=-1.655873954003D+03 KE= 3.489202944692D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C7H14O1\BESSELMAN\25-Dec- 2024\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C7H14O 1-methyl- 1-cyclohexanol conformer 1\\0,1\C\C,1,1.532493831\C,2,1.532543482,1,11 1.095605\C,3,1.532365471,2,111.3475142,1,54.97734735,0\C,4,1.540747365 ,3,112.9706625,2,-54.70060425,0\C,1,1.532593858,2,111.5037434,3,-54.92 351308,0\H,6,1.093505615,1,110.5153709,2,176.2953945,0\H,6,1.09562883, 1,109.5757192,2,-65.95355711,0\O,5,1.443882811,6,105.3053032,1,65.9700 7664,0\H,9,0.964345849,5,108.4795366,6,179.2324906,0\C,5,1.529079771,6 ,110.8925946,1,-175.9398274,0\H,11,1.094811891,5,110.764613,6,-178.271 5002,0\H,11,1.091865915,5,110.2504545,6,-58.55357337,0\H,11,1.09269440 8,5,111.2806223,6,61.9869965,0\H,4,1.096205733,3,109.5553762,2,66.1893 5035,0\H,4,1.09671333,3,110.4660667,2,-177.1095311,0\H,3,1.094108426,2 ,109.21832,1,-65.74368181,0\H,3,1.094054332,2,110.4156823,1,177.044036 5,0\H,2,1.097624099,1,109.4144736,6,65.86659933,0\H,2,1.093962206,1,11 0.2491139,6,-177.3320188,0\H,1,1.093524721,2,109.4462639,3,65.83682309 ,0\H,1,1.094056992,2,110.2979825,3,-176.838746,0\\Version=ES64L-G16Rev C.01\State=1-A\HF=-350.5233095\RMSD=3.905e-09\Dipole=0.1928344,0.39274 35,0.3640121\Quadrupole=2.3819883,-0.7388852,-1.6431031,-0.09012,0.800 9585,-0.9883935\PG=C01 [X(C7H14O1)]\\@ The archive entry for this job was punched. THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 9 minutes 7.5 seconds. Elapsed time: 0 days 0 hours 9 minutes 8.7 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 25 07:37:46 2024.