Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262466/Gau-550759.inp" -scrdir="/scratch/webmo-1704971/262466/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 550760. 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 31-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=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; --------------- C10H18O borneol --------------- 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 C 3 B6 4 A5 5 D4 0 C 7 B7 3 A6 4 D5 0 H 8 B8 7 A7 3 D6 0 H 8 B9 7 A8 3 D7 0 H 8 B10 7 A9 3 D8 0 C 7 B11 3 A10 4 D9 0 H 12 B12 7 A11 3 D10 0 H 12 B13 7 A12 3 D11 0 H 12 B14 7 A13 3 D12 0 H 6 B15 1 A14 2 D13 0 H 5 B16 6 A15 1 D14 0 H 5 B17 6 A16 1 D15 0 H 4 B18 5 A17 6 D16 0 O 4 B19 5 A18 6 D17 0 H 20 B20 4 A19 5 D18 0 C 3 B21 4 A20 5 D19 0 H 22 B22 3 A21 4 D20 0 H 22 B23 3 A22 4 D21 0 H 22 B24 3 A23 4 D22 0 H 2 B25 1 A24 6 D23 0 H 2 B26 1 A25 6 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.55697 B2 1.55226 B3 1.54923 B4 1.55768 B5 1.54348 B6 1.57461 B7 1.5385 B8 1.08897 B9 1.09329 B10 1.09372 B11 1.53637 B12 1.09388 B13 1.09327 B14 1.08847 B15 1.09202 B16 1.0918 B17 1.09183 B18 1.09431 B19 1.43125 B20 0.96245 B21 1.51992 B22 1.09382 B23 1.09253 B24 1.09302 B25 1.08842 B26 1.09148 B27 1.09133 B28 1.09154 A1 104.0604 A2 106.57288 A3 103.67847 A4 102.81407 A5 101.03524 A6 115.11848 A7 114.25447 A8 110.62835 A9 109.89116 A10 114.06214 A11 109.98613 A12 110.5898 A13 113.84481 A14 114.08869 A15 112.26582 A16 111.88183 A17 110.90092 A18 114.50087 A19 108.57573 A20 113.55853 A21 111.67235 A22 110.41477 A23 111.41186 A24 112.66098 A25 111.72741 A26 111.74094 A27 112.385 D1 71.57235 D2 -69.32809 D3 -1.27709 D4 36.7472 D5 62.56854 D6 -54.21054 D7 67.22156 D8 -174.76077 D9 -173.81422 D10 170.38179 D11 -71.50462 D12 49.64999 D13 162.05629 D14 -166.58328 D15 -45.59041 D16 115.57509 D17 -121.84556 D18 -73.72874 D19 164.13181 D20 -58.78748 D21 60.80987 D22 -179.58239 D23 118.93132 D24 -120.28843 D25 118.53305 D26 -121.17683 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 1.556968 3 6 0 1.505753 0.000000 1.934081 4 6 0 2.048441 1.408734 1.586120 5 6 0 2.018807 1.440637 0.029050 6 6 0 1.504663 0.033544 -0.342325 7 6 0 2.130968 -0.859311 0.772152 8 6 0 3.668640 -0.902753 0.746645 9 1 0 4.143667 0.077044 0.732733 10 1 0 4.053223 -1.441686 1.616660 11 1 0 4.011014 -1.441185 -0.141662 12 6 0 1.651722 -2.318759 0.744719 13 1 0 1.986987 -2.805132 -0.175941 14 1 0 2.080124 -2.879866 1.579508 15 1 0 0.570027 -2.427770 0.797775 16 1 0 1.735710 -0.268516 -1.365988 17 1 0 3.007628 1.642975 -0.387263 18 1 0 1.346841 2.225601 -0.323641 19 1 0 3.072688 1.505052 1.959150 20 8 0 1.250648 2.416504 2.215735 21 1 0 1.695539 3.264477 2.119149 22 6 0 1.788010 -0.423025 3.366395 23 1 0 2.860391 -0.429467 3.581817 24 1 0 1.315393 0.268258 4.068095 25 1 0 1.397290 -1.423013 3.571486 26 1 0 -0.505359 0.868000 1.976312 27 1 0 -0.491741 -0.886710 1.961023 28 1 0 -0.484211 -0.890580 -0.404240 29 1 0 -0.522490 0.863522 -0.415690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556968 0.000000 3 C 2.451114 1.552258 0.000000 4 C 2.948970 2.486261 1.549232 0.000000 5 C 2.480294 2.912997 2.442908 1.557679 0.000000 6 C 1.543478 2.423314 2.276653 2.430174 1.543429 7 C 2.423976 2.428040 1.574607 2.411096 2.419616 8 C 3.851151 3.864002 2.627365 2.944951 2.954382 9 H 4.208659 4.225550 2.899615 2.625193 2.620989 10 H 4.595722 4.302399 2.944286 3.484964 3.868738 11 H 4.264424 4.588092 3.558378 3.867682 3.507553 12 C 2.942692 2.960503 2.610083 3.841816 3.844475 13 H 3.442069 3.849656 3.542957 4.567855 4.250833 14 H 3.887852 3.552613 2.957914 4.288723 4.590689 15 H 2.618290 2.606794 2.839162 4.186402 4.201723 16 H 2.225020 3.410053 3.318950 3.409679 2.224292 17 H 3.448937 3.940206 3.216152 2.206615 1.091799 18 H 2.621455 3.209980 3.174250 2.192419 1.091832 19 H 3.942697 3.445046 2.172808 1.094308 2.200023 20 O 3.509002 2.799569 2.446201 1.431254 2.514752 21 H 4.245286 3.721251 3.275222 1.962763 2.792743 22 C 3.835172 2.578751 1.519916 2.567595 3.829410 23 H 4.603878 3.530764 2.175896 2.832146 4.102159 24 H 4.283879 2.847451 2.159216 2.828117 4.264170 25 H 4.090586 2.834726 2.172056 3.519157 4.597350 26 H 2.216895 1.088422 2.190839 2.639420 3.239005 27 H 2.207640 1.091478 2.185626 3.444146 3.930892 28 H 1.091330 2.207698 3.197003 3.957614 3.447812 29 H 1.091542 2.215862 3.221934 3.303663 2.643680 6 7 8 9 10 6 C 0.000000 7 C 1.559328 0.000000 8 C 2.597172 1.538497 0.000000 9 H 2.849909 2.220196 1.088966 0.000000 10 H 3.536817 2.178857 1.093287 1.759559 0.000000 11 H 2.914941 2.169840 1.093718 1.757038 1.758828 12 C 2.595500 1.536365 2.464354 3.456849 2.701249 13 H 2.884163 2.169292 2.701512 3.712667 3.056425 14 H 3.537309 2.176477 2.669461 3.703857 2.441897 15 H 2.869048 2.212975 3.453939 4.364542 3.711548 16 H 1.092020 2.253199 2.932865 3.212833 3.955171 17 H 2.202542 2.893822 2.864160 2.235422 3.824147 18 H 2.197811 3.366348 4.040157 3.681638 4.953611 19 H 3.149734 2.808205 2.760952 2.165711 3.124422 20 O 3.505238 3.686443 4.361465 4.005237 4.806136 21 H 4.066229 4.360003 4.810686 4.251495 5.287640 22 C 3.747445 2.652935 3.260367 3.568664 3.038162 23 H 4.177471 2.934458 2.985878 3.165539 2.511829 24 H 4.420714 3.577683 4.235690 4.377252 4.053289 25 H 4.177439 2.948273 3.661888 4.225077 3.297828 26 H 3.180029 3.373993 4.697863 4.877042 5.122955 27 H 3.184008 2.879716 4.334021 4.891270 4.591653 28 H 2.193959 2.867758 4.309392 4.862741 4.997605 29 H 2.191711 3.379343 4.694286 4.869337 5.511948 11 12 13 14 15 11 H 0.000000 12 C 2.668720 0.000000 13 H 2.440945 1.093881 0.000000 14 H 2.959825 1.093272 1.759506 0.000000 15 H 3.700849 1.088468 1.760199 1.759515 0.000000 16 H 2.837452 2.943745 2.813142 3.951419 3.271554 17 H 3.252559 4.337649 4.568590 5.018420 4.890519 18 H 4.536106 4.678200 5.073448 5.497770 4.849214 19 H 3.738206 4.256233 4.931029 4.511853 4.804081 20 O 5.297047 4.974682 5.790318 5.398551 5.093216 21 H 5.711037 5.750087 6.495578 6.179974 5.951007 22 C 4.276080 3.238142 4.273425 3.051944 3.478548 23 H 4.026389 3.616550 4.530714 3.259220 4.121878 24 H 5.283050 4.224997 5.282859 4.085164 4.303386 25 H 4.540853 2.976190 4.037475 2.560598 3.063882 26 H 5.496888 4.040452 4.933141 4.570414 3.661626 27 H 5.000353 2.850367 3.793554 3.276083 2.203489 28 H 4.536426 2.814607 3.134398 3.803726 2.217930 29 H 5.093076 4.025004 4.451289 4.976683 3.674057 16 17 18 19 20 16 H 0.000000 17 H 2.495891 0.000000 18 H 2.730993 1.761169 0.000000 19 H 3.998699 2.351363 2.951080 0.000000 20 O 4.502594 3.234335 2.548358 2.053389 0.000000 21 H 4.962845 3.260820 2.677327 2.240025 0.962453 22 C 4.735193 4.454859 4.563575 2.710759 3.110579 23 H 5.076572 4.479988 4.959115 2.533867 3.543585 24 H 5.476682 4.960213 4.808277 3.010879 2.837320 25 H 5.081932 5.259768 5.337316 3.739004 4.074488 26 H 4.181510 4.304434 3.250155 3.634356 2.353454 27 H 4.051259 4.915214 4.276278 4.292514 3.743263 28 H 2.497993 4.314177 3.615222 4.896549 4.561886 29 H 2.698897 3.615258 2.314764 4.356229 3.532728 21 22 23 24 25 21 H 0.000000 22 C 3.893822 0.000000 23 H 4.140229 1.093822 0.000000 24 H 3.594472 1.092530 1.763605 0.000000 25 H 4.916380 1.093023 1.768588 1.764575 0.000000 26 H 3.256909 2.976343 3.948333 2.837319 3.378371 27 H 4.694843 2.717966 3.751377 3.006565 2.539616 28 H 5.327598 4.427108 5.223757 4.958151 4.430568 29 H 4.136381 4.614952 5.394049 4.882262 4.981101 26 27 28 29 26 H 0.000000 27 H 1.754829 0.000000 28 H 2.959743 2.365279 0.000000 29 H 2.392068 2.951783 1.754556 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 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 -0.042034 -1.642685 -1.139196 2 6 0 0.424755 -0.228424 -1.593205 3 6 0 0.195451 0.663550 -0.343683 4 6 0 1.272943 0.257581 0.692811 5 6 0 0.842419 -1.174106 1.130173 6 6 0 -0.455704 -1.411459 0.329727 7 6 0 -1.091218 0.011881 0.288139 8 6 0 -1.488737 0.558665 1.670159 9 1 0 -0.693125 0.519104 2.412643 10 1 0 -1.814670 1.599413 1.593427 11 1 0 -2.331765 -0.013249 2.068200 12 6 0 -2.342667 0.110379 -0.597633 13 1 0 -3.145545 -0.504156 -0.180129 14 1 0 -2.709669 1.139652 -0.631535 15 1 0 -2.181814 -0.213842 -1.624165 16 1 0 -1.094999 -2.195254 0.741401 17 1 0 0.680244 -1.232809 2.208263 18 1 0 1.616742 -1.900094 0.874315 19 1 0 1.241135 0.950466 1.539219 20 8 0 2.576808 0.332413 0.107299 21 1 0 3.232350 0.233703 0.805035 22 6 0 0.168754 2.154033 -0.640148 23 1 0 -0.016457 2.742323 0.263212 24 1 0 1.127068 2.477679 -1.053077 25 1 0 -0.607417 2.402139 -1.368641 26 1 0 1.469591 -0.209318 -1.897531 27 1 0 -0.163843 0.140396 -2.435136 28 1 0 -0.878262 -2.004535 -1.739853 29 1 0 0.752199 -2.387412 -1.216909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4790050 1.1098877 1.0420120 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.0531380433 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 405 RedAO= T EigKep= 3.25D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 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) = -467.261006160 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 405 NBasis= 405 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 405 NOA= 43 NOB= 43 NVA= 362 NVB= 362 **** Warning!!: The largest alpha MO coefficient is 0.14614977D+03 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= 29 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= 5.19D-13 3.33D-08 XBig12= 2.56D+01 6.74D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.19D-13 3.33D-08 XBig12= 4.49D-02 2.94D-02. 3 vectors produced by pass 2 Test12= 5.19D-13 3.33D-08 XBig12= 7.31D-05 2.04D-03. 3 vectors produced by pass 3 Test12= 5.19D-13 3.33D-08 XBig12= 2.35D-07 1.57D-04. 3 vectors produced by pass 4 Test12= 5.19D-13 3.33D-08 XBig12= 5.63D-10 5.61D-06. 3 vectors produced by pass 5 Test12= 5.19D-13 3.33D-08 XBig12= 8.95D-13 1.73D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 151.6134 Anisotropy = 24.8634 XX= 141.6044 YX= 0.6109 ZX= -8.9017 XY= -4.4978 YY= 147.0521 ZY= -4.2348 XZ= -5.4439 YZ= 5.6119 ZZ= 166.1836 Eigenvalues: 139.2913 147.3598 168.1890 2 C Isotropic = 154.3198 Anisotropy = 41.2993 XX= 127.6927 YX= -0.4978 ZX= -2.4810 XY= 0.6009 YY= 178.4037 ZY= 7.3806 XZ= -7.6635 YZ= 11.0193 ZZ= 156.8631 Eigenvalues: 126.7847 154.3221 181.8527 3 C Isotropic = 127.1158 Anisotropy = 33.0985 XX= 141.0421 YX= 18.1533 ZX= -13.9798 XY= -0.0717 YY= 124.2242 ZY= -2.5754 XZ= -7.0811 YZ= -8.1187 ZZ= 116.0810 Eigenvalues: 111.8306 120.3354 149.1814 4 C Isotropic = 100.4602 Anisotropy = 38.2225 XX= 124.3579 YX= -9.2990 ZX= -6.6843 XY= -1.8371 YY= 93.6486 ZY= -13.8988 XZ= -7.4094 YZ= -11.7487 ZZ= 83.3743 Eigenvalues: 73.1305 102.3083 125.9419 5 C Isotropic = 139.2770 Anisotropy = 25.2830 XX= 152.4742 YX= 5.6676 ZX= -0.3227 XY= 4.6823 YY= 148.7985 ZY= 4.0016 XZ= -0.3785 YZ= -1.5780 ZZ= 116.5583 Eigenvalues: 116.5043 145.1943 156.1323 6 C Isotropic = 131.6855 Anisotropy = 41.0624 XX= 123.2058 YX= -19.4332 ZX= 0.4219 XY= 0.9441 YY= 155.7052 ZY= -9.4695 XZ= -6.5432 YZ= -4.9842 ZZ= 116.1454 Eigenvalues: 112.5035 123.4924 159.0604 7 C Isotropic = 127.6318 Anisotropy = 19.1049 XX= 129.9548 YX= 4.7093 ZX= -5.2601 XY= 1.4532 YY= 135.9702 ZY= -6.8027 XZ= -4.5850 YZ= -7.4265 ZZ= 116.9704 Eigenvalues: 113.7155 128.8116 140.3684 8 C Isotropic = 163.1470 Anisotropy = 35.2544 XX= 154.8047 YX= -4.3448 ZX= -8.2555 XY= -1.9130 YY= 152.8275 ZY= 10.5694 XZ= -1.4552 YZ= 11.9237 ZZ= 181.8087 Eigenvalues: 148.6152 154.1759 186.6499 9 H Isotropic = 30.9990 Anisotropy = 8.7111 XX= 30.5081 YX= -1.2701 ZX= 0.6411 XY= -0.8589 YY= 26.2528 ZY= 2.0769 XZ= 2.1435 YZ= 1.6939 ZZ= 36.2361 Eigenvalues: 25.5597 30.6310 36.8064 10 H Isotropic = 31.1555 Anisotropy = 8.6702 XX= 29.3757 YX= -2.9159 ZX= -2.0093 XY= -2.7111 YY= 33.9674 ZY= 1.9703 XZ= -2.6699 YZ= 3.1282 ZZ= 30.1234 Eigenvalues: 27.3164 29.2145 36.9356 11 H Isotropic = 31.1937 Anisotropy = 10.0176 XX= 32.8765 YX= 1.8714 ZX= -4.3028 XY= 1.4951 YY= 28.0118 ZY= -0.8134 XZ= -5.1700 YZ= -1.0543 ZZ= 32.6929 Eigenvalues: 27.3161 28.3930 37.8722 12 C Isotropic = 162.1163 Anisotropy = 37.0599 XX= 172.8654 YX= -0.9947 ZX= 20.3625 XY= -1.1534 YY= 147.8202 ZY= -0.1475 XZ= 13.9664 YZ= -0.0372 ZZ= 165.6632 Eigenvalues: 147.7087 151.8173 186.8228 13 H Isotropic = 31.2642 Anisotropy = 10.0490 XX= 36.7856 YX= 3.3437 ZX= -0.5320 XY= 3.1869 YY= 28.8713 ZY= -0.3920 XZ= 0.3077 YZ= -0.2534 ZZ= 28.1358 Eigenvalues: 27.5718 28.2573 37.9636 14 H Isotropic = 31.1768 Anisotropy = 8.8609 XX= 33.1458 YX= -4.0777 ZX= 1.8091 XY= -3.2350 YY= 32.2771 ZY= -1.1230 XZ= 2.1383 YZ= -1.9298 ZZ= 28.1076 Eigenvalues: 27.4009 29.0456 37.0841 15 H Isotropic = 30.7781 Anisotropy = 8.7576 XX= 31.7061 YX= -0.3901 ZX= 3.7250 XY= -0.6261 YY= 26.2380 ZY= 1.9529 XZ= 2.3956 YZ= 2.3107 ZZ= 34.3901 Eigenvalues: 25.4375 30.2802 36.6165 16 H Isotropic = 30.4169 Anisotropy = 8.9309 XX= 29.2236 YX= 2.7540 ZX= -1.0839 XY= 4.0184 YY= 33.2327 ZY= -2.7724 XZ= -1.6509 YZ= -2.6311 ZZ= 28.7945 Eigenvalues: 27.2372 27.6428 36.3709 17 H Isotropic = 29.7443 Anisotropy = 8.2724 XX= 27.5348 YX= -0.8061 ZX= 1.1396 XY= -1.2882 YY= 27.5337 ZY= -2.4963 XZ= 1.4388 YZ= -2.3199 ZZ= 34.1643 Eigenvalues: 26.3548 27.6188 35.2592 18 H Isotropic = 30.9978 Anisotropy = 8.2389 XX= 32.3375 YX= -3.1903 ZX= 1.5562 XY= -4.0580 YY= 31.9438 ZY= -1.2500 XZ= 2.0338 YZ= -1.8429 ZZ= 28.7121 Eigenvalues: 27.9709 28.5321 36.4904 19 H Isotropic = 27.7650 Anisotropy = 3.8073 XX= 29.8890 YX= 0.7723 ZX= -1.1010 XY= 2.0663 YY= 25.2054 ZY= 2.3606 XZ= 0.0035 YZ= 2.5355 ZZ= 28.2006 Eigenvalues: 23.4787 29.5130 30.3031 20 O Isotropic = 267.5198 Anisotropy = 35.7109 XX= 286.5555 YX= 0.5657 ZX= 3.7446 XY= -6.8299 YY= 258.2397 ZY= -6.5310 XZ= 17.5862 YZ= -14.2086 ZZ= 257.7642 Eigenvalues: 246.7941 264.4382 291.3271 21 H Isotropic = 31.5653 Anisotropy = 18.8676 XX= 40.1016 YX= -0.0552 ZX= 7.5417 XY= 0.3451 YY= 22.9089 ZY= -1.5697 XZ= 6.6320 YZ= -0.6165 ZZ= 31.6856 Eigenvalues: 22.6904 27.8619 44.1437 22 C Isotropic = 168.5377 Anisotropy = 30.9176 XX= 151.8871 YX= -2.3719 ZX= 6.1266 XY= -5.8077 YY= 188.6978 ZY= 1.8454 XZ= 6.1395 YZ= -1.0008 ZZ= 165.0281 Eigenvalues: 149.0732 167.3905 189.1494 23 H Isotropic = 31.2580 Anisotropy = 9.6536 XX= 27.4119 YX= 0.1623 ZX= -0.9913 XY= -0.2879 YY= 35.8135 ZY= 4.2332 XZ= -1.2959 YZ= 3.0172 ZZ= 30.5486 Eigenvalues: 26.8511 29.2292 37.6937 24 H Isotropic = 30.5931 Anisotropy = 9.5848 XX= 31.6262 YX= 3.1117 ZX= -2.4524 XY= 3.4478 YY= 32.8433 ZY= -2.7384 XZ= -2.3352 YZ= -2.8952 ZZ= 27.3099 Eigenvalues: 25.8969 28.8994 36.9830 25 H Isotropic = 31.3179 Anisotropy = 9.1183 XX= 30.2354 YX= -1.2762 ZX= 2.9222 XY= -2.2431 YY= 32.9231 ZY= -3.9904 XZ= 3.2599 YZ= -3.7183 ZZ= 30.7952 Eigenvalues: 26.9358 29.6211 37.3968 26 H Isotropic = 29.6209 Anisotropy = 7.3869 XX= 32.1178 YX= 0.4512 ZX= -3.0777 XY= 0.5782 YY= 26.5233 ZY= 0.5880 XZ= -3.4022 YZ= 0.8362 ZZ= 30.2215 Eigenvalues: 26.0744 28.2427 34.5455 27 H Isotropic = 30.7532 Anisotropy = 8.5727 XX= 27.6240 YX= 0.0816 ZX= 1.3575 XY= -0.3223 YY= 28.9413 ZY= -1.9596 XZ= 1.7819 YZ= -1.8599 ZZ= 35.6942 Eigenvalues: 27.2854 28.5058 36.4683 28 H Isotropic = 30.1675 Anisotropy = 10.2504 XX= 28.9781 YX= 2.3708 ZX= 3.0987 XY= 2.2618 YY= 30.7084 ZY= 4.0111 XZ= 3.6074 YZ= 4.4266 ZZ= 30.8158 Eigenvalues: 26.0820 27.4193 37.0011 29 H Isotropic = 30.6634 Anisotropy = 9.8724 XX= 29.3641 YX= -3.4062 ZX= -1.2306 XY= -3.7825 YY= 34.4778 ZY= 2.5243 XZ= -1.6133 YZ= 2.4938 ZZ= 28.1482 Eigenvalues: 27.1978 27.5473 37.2450 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12266 -10.21612 -10.17872 -10.17373 -10.16731 Alpha occ. eigenvalues -- -10.16014 -10.15682 -10.15669 -10.15453 -10.15225 Alpha occ. eigenvalues -- -10.15175 -1.02309 -0.87537 -0.76131 -0.75423 Alpha occ. eigenvalues -- -0.73869 -0.67840 -0.66523 -0.63057 -0.60563 Alpha occ. eigenvalues -- -0.54734 -0.51802 -0.50259 -0.47893 -0.46918 Alpha occ. eigenvalues -- -0.44580 -0.43842 -0.41347 -0.40651 -0.39882 Alpha occ. eigenvalues -- -0.39065 -0.38600 -0.37837 -0.37219 -0.36024 Alpha occ. eigenvalues -- -0.34619 -0.33309 -0.32589 -0.31617 -0.31517 Alpha occ. eigenvalues -- -0.28989 -0.28699 -0.26996 Alpha virt. eigenvalues -- -0.00611 0.00751 0.01443 0.01748 0.03194 Alpha virt. eigenvalues -- 0.03530 0.04188 0.04470 0.04790 0.06617 Alpha virt. eigenvalues -- 0.06834 0.07224 0.07371 0.07411 0.08106 Alpha virt. eigenvalues -- 0.08667 0.09134 0.10361 0.11060 0.11545 Alpha virt. eigenvalues -- 0.12193 0.12666 0.12758 0.13137 0.13737 Alpha virt. eigenvalues -- 0.13910 0.14744 0.15378 0.15997 0.16642 Alpha virt. eigenvalues -- 0.16742 0.16997 0.17234 0.17806 0.18140 Alpha virt. eigenvalues -- 0.18472 0.19106 0.19592 0.20381 0.20857 Alpha virt. eigenvalues -- 0.21180 0.21558 0.22168 0.22368 0.23068 Alpha virt. eigenvalues -- 0.23862 0.24232 0.24367 0.24807 0.25322 Alpha virt. eigenvalues -- 0.25995 0.26098 0.27013 0.27439 0.27605 Alpha virt. eigenvalues -- 0.28249 0.28410 0.29079 0.29728 0.29958 Alpha virt. eigenvalues -- 0.30438 0.30912 0.31646 0.32041 0.33119 Alpha virt. eigenvalues -- 0.33386 0.33974 0.35618 0.36290 0.37691 Alpha virt. eigenvalues -- 0.39172 0.39738 0.40686 0.42432 0.43802 Alpha virt. eigenvalues -- 0.45367 0.46292 0.47542 0.48206 0.49186 Alpha virt. eigenvalues -- 0.49635 0.50980 0.51679 0.53344 0.53573 Alpha virt. eigenvalues -- 0.55295 0.55648 0.56101 0.56497 0.57597 Alpha virt. eigenvalues -- 0.58310 0.59027 0.59853 0.60830 0.60934 Alpha virt. eigenvalues -- 0.61645 0.62520 0.63292 0.64104 0.64541 Alpha virt. eigenvalues -- 0.65064 0.65553 0.65950 0.66671 0.66990 Alpha virt. eigenvalues -- 0.67968 0.68257 0.68802 0.68962 0.69808 Alpha virt. eigenvalues -- 0.71158 0.71775 0.72327 0.72765 0.74106 Alpha virt. eigenvalues -- 0.75019 0.75667 0.76769 0.77335 0.78544 Alpha virt. eigenvalues -- 0.80085 0.82086 0.84314 0.84956 0.85864 Alpha virt. eigenvalues -- 0.86999 0.89303 0.90153 0.92666 0.95606 Alpha virt. eigenvalues -- 0.97568 0.99516 1.01368 1.02752 1.03579 Alpha virt. eigenvalues -- 1.05668 1.06153 1.07682 1.10869 1.12151 Alpha virt. eigenvalues -- 1.12708 1.13957 1.14521 1.14912 1.17321 Alpha virt. eigenvalues -- 1.17575 1.18725 1.19760 1.20267 1.21686 Alpha virt. eigenvalues -- 1.23481 1.24469 1.24692 1.25765 1.27409 Alpha virt. eigenvalues -- 1.28494 1.29458 1.30328 1.31050 1.31599 Alpha virt. eigenvalues -- 1.33504 1.34460 1.35944 1.36428 1.38251 Alpha virt. eigenvalues -- 1.38879 1.40308 1.41639 1.42739 1.43094 Alpha virt. eigenvalues -- 1.44629 1.44919 1.46073 1.47209 1.49462 Alpha virt. eigenvalues -- 1.50132 1.51083 1.51693 1.52778 1.54690 Alpha virt. eigenvalues -- 1.58567 1.60351 1.62369 1.63867 1.65981 Alpha virt. eigenvalues -- 1.66500 1.69090 1.73241 1.75778 1.78125 Alpha virt. eigenvalues -- 1.80452 1.82048 1.83235 1.85180 1.87448 Alpha virt. eigenvalues -- 1.88610 1.88840 1.89759 1.90358 1.92756 Alpha virt. eigenvalues -- 1.93686 1.96104 1.96884 1.99042 1.99462 Alpha virt. eigenvalues -- 2.02849 2.05713 2.06736 2.08138 2.10899 Alpha virt. eigenvalues -- 2.12556 2.16709 2.19231 2.22314 2.23421 Alpha virt. eigenvalues -- 2.25742 2.26552 2.27743 2.28963 2.29577 Alpha virt. eigenvalues -- 2.30905 2.32184 2.33588 2.35690 2.36549 Alpha virt. eigenvalues -- 2.38734 2.39132 2.40617 2.41000 2.41404 Alpha virt. eigenvalues -- 2.42622 2.43124 2.44320 2.45121 2.46184 Alpha virt. eigenvalues -- 2.46957 2.50151 2.51242 2.52025 2.53242 Alpha virt. eigenvalues -- 2.57827 2.59515 2.67880 2.68580 2.72865 Alpha virt. eigenvalues -- 2.73900 2.75165 2.76354 2.80159 2.82619 Alpha virt. eigenvalues -- 2.83107 2.86039 2.86638 2.87794 2.89608 Alpha virt. eigenvalues -- 2.90733 2.92171 2.94760 2.96408 2.96742 Alpha virt. eigenvalues -- 2.98299 2.99845 3.02843 3.04807 3.08165 Alpha virt. eigenvalues -- 3.11085 3.13864 3.16319 3.18618 3.20745 Alpha virt. eigenvalues -- 3.23913 3.26119 3.28159 3.29733 3.31121 Alpha virt. eigenvalues -- 3.31747 3.36382 3.38926 3.40205 3.42530 Alpha virt. eigenvalues -- 3.45180 3.49206 3.51512 3.52624 3.53515 Alpha virt. eigenvalues -- 3.55491 3.56206 3.58401 3.60325 3.60626 Alpha virt. eigenvalues -- 3.61528 3.64034 3.64448 3.66641 3.66960 Alpha virt. eigenvalues -- 3.68235 3.68850 3.69726 3.70786 3.72872 Alpha virt. eigenvalues -- 3.73320 3.74542 3.75613 3.76405 3.77132 Alpha virt. eigenvalues -- 3.77931 3.78870 3.80998 3.83028 3.85219 Alpha virt. eigenvalues -- 3.87820 3.91424 3.93112 3.96439 3.98741 Alpha virt. eigenvalues -- 3.99960 4.01251 4.03598 4.07129 4.11167 Alpha virt. eigenvalues -- 4.12963 4.16650 4.16966 4.21588 4.23795 Alpha virt. eigenvalues -- 4.25178 4.26518 4.28673 4.31052 4.33670 Alpha virt. eigenvalues -- 4.36639 4.36945 4.37364 4.40480 4.43449 Alpha virt. eigenvalues -- 4.46765 4.49850 4.52131 4.59353 4.60226 Alpha virt. eigenvalues -- 4.64471 4.65419 4.76417 5.16362 5.50177 Alpha virt. eigenvalues -- 5.85305 6.94872 7.01588 7.10675 7.20236 Alpha virt. eigenvalues -- 7.38974 23.84381 23.89328 23.96811 24.00136 Alpha virt. eigenvalues -- 24.05084 24.07143 24.10413 24.14033 24.23477 Alpha virt. eigenvalues -- 24.29399 50.04189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.255735 -1.029644 0.836070 -0.032387 -0.091318 -0.414852 2 C -1.029644 7.746890 -1.769631 0.128238 0.238094 0.629634 3 C 0.836070 -1.769631 9.282948 -0.465003 -0.014725 -0.192511 4 C -0.032387 0.128238 -0.465003 5.895977 -0.416014 0.292838 5 C -0.091318 0.238094 -0.014725 -0.416014 6.218008 -0.477097 6 C -0.414852 0.629634 -0.192511 0.292838 -0.477097 7.655155 7 C 0.000330 0.612188 -1.440479 0.140644 0.403987 -1.426161 8 C -0.245187 0.172268 -0.087409 0.027194 -0.060071 0.377821 9 H -0.004805 -0.003255 -0.022244 -0.010519 0.013979 -0.037221 10 H -0.001197 0.005275 -0.029153 0.005333 -0.000063 0.032132 11 H -0.001022 0.004670 0.034219 0.000781 0.002360 -0.015367 12 C 0.154576 -0.325307 0.208762 -0.128105 -0.062438 -0.340341 13 H 0.000283 0.001952 0.037295 0.000444 0.001310 -0.015918 14 H 0.001197 0.003076 -0.029389 0.004377 -0.001544 0.031366 15 H 0.004395 0.000164 -0.024889 -0.002189 -0.004888 -0.045489 16 H -0.030380 -0.007264 0.032153 -0.004092 -0.029905 0.401873 17 H 0.030029 -0.019233 -0.017904 0.010163 0.359505 -0.006746 18 H -0.010653 -0.001809 0.025568 -0.113252 0.524556 -0.125630 19 H 0.001635 -0.012910 0.018867 0.394672 -0.030145 -0.038216 20 O -0.048248 0.008773 -0.114339 0.281127 -0.084890 0.113908 21 H -0.007140 0.027033 -0.064284 0.081189 -0.034606 0.000881 22 C 0.125597 -0.657697 -0.771470 -0.077541 -0.048817 -0.242609 23 H 0.001550 0.014217 -0.048006 -0.032576 0.002755 -0.000047 24 H -0.004981 -0.000884 -0.066785 -0.016168 -0.002750 0.005828 25 H 0.007782 -0.046247 -0.020015 0.024884 -0.001159 -0.002204 26 H -0.094456 0.586703 -0.155662 -0.022723 0.004201 0.049698 27 H -0.015061 0.345301 0.011893 0.043445 -0.012337 0.011785 28 H 0.347964 0.056862 -0.072702 -0.018642 0.036853 -0.044329 29 H 0.519115 -0.111611 0.024967 0.028511 -0.018864 -0.108961 7 8 9 10 11 12 1 C 0.000330 -0.245187 -0.004805 -0.001197 -0.001022 0.154576 2 C 0.612188 0.172268 -0.003255 0.005275 0.004670 -0.325307 3 C -1.440479 -0.087409 -0.022244 -0.029153 0.034219 0.208762 4 C 0.140644 0.027194 -0.010519 0.005333 0.000781 -0.128105 5 C 0.403987 -0.060071 0.013979 -0.000063 0.002360 -0.062438 6 C -1.426161 0.377821 -0.037221 0.032132 -0.015367 -0.340341 7 C 7.687932 -0.277617 0.018153 0.005452 -0.033497 0.202263 8 C -0.277617 5.936301 0.380372 0.401007 0.409663 -0.488508 9 H 0.018153 0.380372 0.568479 -0.032715 -0.029975 0.039481 10 H 0.005452 0.401007 -0.032715 0.557152 -0.030491 -0.025591 11 H -0.033497 0.409663 -0.029975 -0.030491 0.564012 -0.030431 12 C 0.202263 -0.488508 0.039481 -0.025591 -0.030431 5.920141 13 H -0.020704 -0.022241 0.000186 0.000022 0.002688 0.387386 14 H 0.015449 -0.022951 0.000272 0.001828 -0.000190 0.389832 15 H 0.026183 0.041431 -0.000578 0.000143 0.000215 0.387779 16 H -0.011087 -0.015390 -0.000124 -0.000434 0.002100 -0.003852 17 H -0.019604 0.001476 -0.002204 0.000413 0.000457 0.000015 18 H 0.059192 -0.005693 -0.000088 -0.000006 -0.000072 0.006394 19 H 0.038366 -0.019713 -0.005901 -0.000207 0.000397 0.016107 20 O -0.091190 0.013922 0.000862 0.000097 0.000058 -0.011030 21 H 0.009343 0.003364 0.000071 0.000003 -0.000010 -0.000373 22 C -0.049965 -0.107413 0.007773 -0.018597 -0.004832 0.163522 23 H -0.039670 0.007794 -0.000547 -0.000054 -0.000055 -0.005197 24 H 0.016542 0.000986 -0.000023 -0.000024 0.000030 -0.001309 25 H -0.023665 -0.006126 0.000094 0.000256 -0.000068 0.008159 26 H 0.018467 0.004240 0.000011 -0.000009 0.000025 -0.007152 27 H -0.019336 0.008250 0.000024 0.000047 -0.000006 -0.018584 28 H 0.031559 0.006271 0.000035 -0.000009 0.000077 -0.006437 29 H 0.027974 0.004218 0.000001 0.000024 -0.000018 -0.006494 13 14 15 16 17 18 1 C 0.000283 0.001197 0.004395 -0.030380 0.030029 -0.010653 2 C 0.001952 0.003076 0.000164 -0.007264 -0.019233 -0.001809 3 C 0.037295 -0.029389 -0.024889 0.032153 -0.017904 0.025568 4 C 0.000444 0.004377 -0.002189 -0.004092 0.010163 -0.113252 5 C 0.001310 -0.001544 -0.004888 -0.029905 0.359505 0.524556 6 C -0.015918 0.031366 -0.045489 0.401873 -0.006746 -0.125630 7 C -0.020704 0.015449 0.026183 -0.011087 -0.019604 0.059192 8 C -0.022241 -0.022951 0.041431 -0.015390 0.001476 -0.005693 9 H 0.000186 0.000272 -0.000578 -0.000124 -0.002204 -0.000088 10 H 0.000022 0.001828 0.000143 -0.000434 0.000413 -0.000006 11 H 0.002688 -0.000190 0.000215 0.002100 0.000457 -0.000072 12 C 0.387386 0.389832 0.387779 -0.003852 0.000015 0.006394 13 H 0.564852 -0.030503 -0.030338 0.002558 0.000037 -0.000014 14 H -0.030503 0.560235 -0.032351 -0.000437 0.000002 0.000022 15 H -0.030338 -0.032351 0.555666 -0.000028 0.000031 0.000003 16 H 0.002558 -0.000437 -0.000028 0.605003 -0.007700 0.000332 17 H 0.000037 0.000002 0.000031 -0.007700 0.621933 -0.043953 18 H -0.000014 0.000022 0.000003 0.000332 -0.043953 0.577355 19 H -0.000002 0.000031 0.000023 -0.000428 -0.018857 0.005689 20 O 0.000038 -0.000001 -0.000012 -0.000605 0.004647 -0.007482 21 H -0.000002 0.000002 0.000002 -0.000009 0.000976 0.002348 22 C -0.003849 -0.017910 0.005461 0.010527 -0.000707 -0.001327 23 H -0.000068 0.000152 0.000035 0.000003 0.000021 -0.000024 24 H 0.000030 -0.000036 -0.000075 0.000034 -0.000001 -0.000012 25 H -0.000005 -0.000758 -0.000468 -0.000004 0.000029 0.000020 26 H 0.000020 0.000011 0.000115 -0.000115 -0.000015 0.000058 27 H 0.000196 -0.000012 -0.003952 -0.000355 0.000172 -0.000018 28 H 0.000346 0.000405 -0.003332 -0.006893 -0.000690 0.000738 29 H -0.000080 -0.000005 0.000098 -0.000390 0.000578 0.003503 19 20 21 22 23 24 1 C 0.001635 -0.048248 -0.007140 0.125597 0.001550 -0.004981 2 C -0.012910 0.008773 0.027033 -0.657697 0.014217 -0.000884 3 C 0.018867 -0.114339 -0.064284 -0.771470 -0.048006 -0.066785 4 C 0.394672 0.281127 0.081189 -0.077541 -0.032576 -0.016168 5 C -0.030145 -0.084890 -0.034606 -0.048817 0.002755 -0.002750 6 C -0.038216 0.113908 0.000881 -0.242609 -0.000047 0.005828 7 C 0.038366 -0.091190 0.009343 -0.049965 -0.039670 0.016542 8 C -0.019713 0.013922 0.003364 -0.107413 0.007794 0.000986 9 H -0.005901 0.000862 0.000071 0.007773 -0.000547 -0.000023 10 H -0.000207 0.000097 0.000003 -0.018597 -0.000054 -0.000024 11 H 0.000397 0.000058 -0.000010 -0.004832 -0.000055 0.000030 12 C 0.016107 -0.011030 -0.000373 0.163522 -0.005197 -0.001309 13 H -0.000002 0.000038 -0.000002 -0.003849 -0.000068 0.000030 14 H 0.000031 -0.000001 0.000002 -0.017910 0.000152 -0.000036 15 H 0.000023 -0.000012 0.000002 0.005461 0.000035 -0.000075 16 H -0.000428 -0.000605 -0.000009 0.010527 0.000003 0.000034 17 H -0.018857 0.004647 0.000976 -0.000707 0.000021 -0.000001 18 H 0.005689 -0.007482 0.002348 -0.001327 -0.000024 -0.000012 19 H 0.648817 -0.059807 -0.008025 -0.001695 0.001709 -0.000103 20 O -0.059807 8.163965 0.231155 0.080199 0.003902 0.007337 21 H -0.008025 0.231155 0.503176 -0.014333 0.000019 -0.000441 22 C -0.001695 0.080199 -0.014333 6.814508 0.463057 0.438268 23 H 0.001709 0.003902 0.000019 0.463057 0.574793 -0.029022 24 H -0.000103 0.007337 -0.000441 0.438268 -0.029022 0.537224 25 H -0.000230 -0.000579 0.000062 0.428158 -0.032522 -0.028648 26 H 0.000448 -0.000268 0.000248 -0.011573 -0.000312 0.002545 27 H -0.000504 -0.001213 0.000023 -0.011027 -0.000119 -0.000406 28 H 0.000249 0.000821 0.000012 0.001188 0.000009 0.000015 29 H -0.000042 0.000510 0.000293 -0.002841 0.000010 -0.000031 25 26 27 28 29 1 C 0.007782 -0.094456 -0.015061 0.347964 0.519115 2 C -0.046247 0.586703 0.345301 0.056862 -0.111611 3 C -0.020015 -0.155662 0.011893 -0.072702 0.024967 4 C 0.024884 -0.022723 0.043445 -0.018642 0.028511 5 C -0.001159 0.004201 -0.012337 0.036853 -0.018864 6 C -0.002204 0.049698 0.011785 -0.044329 -0.108961 7 C -0.023665 0.018467 -0.019336 0.031559 0.027974 8 C -0.006126 0.004240 0.008250 0.006271 0.004218 9 H 0.000094 0.000011 0.000024 0.000035 0.000001 10 H 0.000256 -0.000009 0.000047 -0.000009 0.000024 11 H -0.000068 0.000025 -0.000006 0.000077 -0.000018 12 C 0.008159 -0.007152 -0.018584 -0.006437 -0.006494 13 H -0.000005 0.000020 0.000196 0.000346 -0.000080 14 H -0.000758 0.000011 -0.000012 0.000405 -0.000005 15 H -0.000468 0.000115 -0.003952 -0.003332 0.000098 16 H -0.000004 -0.000115 -0.000355 -0.006893 -0.000390 17 H 0.000029 -0.000015 0.000172 -0.000690 0.000578 18 H 0.000020 0.000058 -0.000018 0.000738 0.003503 19 H -0.000230 0.000448 -0.000504 0.000249 -0.000042 20 O -0.000579 -0.000268 -0.001213 0.000821 0.000510 21 H 0.000062 0.000248 0.000023 0.000012 0.000293 22 C 0.428158 -0.011573 -0.011027 0.001188 -0.002841 23 H -0.032522 -0.000312 -0.000119 0.000009 0.000010 24 H -0.028648 0.002545 -0.000406 0.000015 -0.000031 25 H 0.565446 0.000517 0.002724 0.000016 -0.000037 26 H 0.000517 0.545461 -0.042862 0.005957 -0.011575 27 H 0.002724 -0.042862 0.621942 -0.020506 0.006066 28 H 0.000016 0.005957 -0.020506 0.630696 -0.046109 29 H -0.000037 -0.011575 0.006066 -0.046109 0.597710 Mulliken charges: 1 1 C -0.254927 2 C -0.595846 3 C 0.893859 4 C -0.020604 5 C -0.413976 6 C -0.069220 7 C 0.138952 8 C -0.438259 9 H 0.120406 10 H 0.129363 11 H 0.124281 12 C -0.423267 13 H 0.124080 14 H 0.127830 15 H 0.126841 16 H 0.064907 17 H 0.107128 18 H 0.104254 19 H 0.069773 20 O -0.491657 21 H 0.269020 22 C -0.494059 23 H 0.118192 24 H 0.142861 25 H 0.124587 26 H 0.127997 27 H 0.094429 28 H 0.099575 29 H 0.093480 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061872 2 C -0.373420 3 C 0.893859 4 C 0.049169 5 C -0.202594 6 C -0.004313 7 C 0.138952 8 C -0.064208 12 C -0.044516 20 O -0.222637 22 C -0.108420 Electronic spatial extent (au): = 1549.2002 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2670 Y= -0.2618 Z= 1.3989 Tot= 1.4480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1710 YY= -71.9636 ZZ= -69.8737 XY= -0.7292 XZ= 4.4774 YZ= 0.2872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4984 YY= -1.2942 ZZ= 0.7957 XY= -0.7292 XZ= 4.4774 YZ= 0.2872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.3362 YYY= 0.1648 ZZZ= 2.1088 XYY= 2.2105 XXY= -3.0716 XXZ= 14.4806 XZZ= 8.0826 YZZ= 1.1597 YYZ= 1.0833 XYZ= 1.9204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.0915 YYYY= -670.3359 ZZZZ= -577.6810 XXXY= 3.8566 XXXZ= 45.4828 YYYX= -1.0778 YYYZ= 1.9564 ZZZX= 14.0728 ZZZY= -0.9604 XXYY= -260.1677 XXZZ= -235.1958 YYZZ= -208.3608 XXYZ= 1.2731 YYXZ= -0.3124 ZZXY= 5.9368 N-N= 7.150531380433D+02 E-N=-2.516097675750D+03 KE= 4.650934025176D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C10H18O1\ESSELMAN\31-May- 2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C10H18O borneol\\0,1\C\C,1,1.55696 7693\C,2,1.552258018,1,104.0604033\C,3,1.549231955,2,106.5728788,1,71. 57234663,0\C,4,1.557679355,3,103.678474,2,-69.328086,0\C,1,1.543477603 ,2,102.8140722,3,-1.27708672,0\C,3,1.574607456,4,101.0352423,5,36.7472 0194,0\C,7,1.538497472,3,115.1184802,4,62.56854223,0\H,8,1.088965572,7 ,114.2544683,3,-54.21054444,0\H,8,1.093287096,7,110.6283481,3,67.22156 294,0\H,8,1.093717729,7,109.8911551,3,-174.7607672,0\C,7,1.536365351,3 ,114.0621393,4,-173.8142189,0\H,12,1.093881136,7,109.986128,3,170.3817 871,0\H,12,1.093271599,7,110.5897961,3,-71.50461924,0\H,12,1.088467519 ,7,113.8448126,3,49.64999024,0\H,6,1.092020229,1,114.0886879,2,162.056 2901,0\H,5,1.091798838,6,112.2658155,1,-166.583276,0\H,5,1.091832405,6 ,111.8818341,1,-45.59040995,0\H,4,1.094307663,5,110.9009214,6,115.5750 933,0\O,4,1.43125402,5,114.5008727,6,-121.8455583,0\H,20,0.962453063,4 ,108.5757347,5,-73.72874337,0\C,3,1.519915916,4,113.5585339,5,164.1318 109,0\H,22,1.093822439,3,111.6723547,4,-58.7874788,0\H,22,1.092530464, 3,110.4147737,4,60.8098728,0\H,22,1.09302313,3,111.4118592,4,-179.5823 906,0\H,2,1.088421619,1,112.6609773,6,118.931322,0\H,2,1.091477717,1,1 11.7274139,6,-120.2884286,0\H,1,1.091330493,2,111.7409396,3,118.533054 6,0\H,1,1.091541879,2,112.3849967,3,-121.1768255,0\\Version=ES64L-G16R evC.01\State=1-A\HF=-467.2610062\RMSD=3.189e-09\Dipole=0.4832108,0.097 6065,-0.2855348\Quadrupole=-0.7627613,2.4634832,-1.7007219,2.4846829,0 .8269372,-0.7060121\PG=C01 [X(C10H18O1)]\\@ The archive entry for this job was punched. ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 36 minutes 39.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 25.2 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sat May 31 09:30:10 2025.