Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262468/Gau-127740.inp" -scrdir="/scratch/webmo-1704971/262468/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 127743. 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; --------------- C10H16O camphor --------------- 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 O 4 B18 5 A17 6 D16 0 C 3 B19 4 A18 5 D17 0 H 20 B20 3 A19 4 D18 0 H 20 B21 3 A20 4 D19 0 H 20 B22 3 A21 4 D20 0 H 2 B23 1 A22 6 D21 0 H 2 B24 1 A23 6 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.55684 B2 1.56418 B3 1.53283 B4 1.5336 B5 1.54449 B6 1.57121 B7 1.53747 B8 1.09053 B9 1.0925 B10 1.09356 B11 1.53429 B12 1.09394 B13 1.09276 B14 1.08898 B15 1.09099 B16 1.09167 B17 1.09211 B18 1.20611 B19 1.51448 B20 1.09206 B21 1.09191 B22 1.09272 B23 1.09149 B24 1.09143 B25 1.09046 B26 1.09128 A1 104.44476 A2 102.88701 A3 106.57856 A4 102.74048 A5 100.51635 A6 113.44878 A7 113.80524 A8 110.43518 A9 110.34611 A10 114.33384 A11 109.9149 A12 110.60141 A13 113.81004 A14 114.36471 A15 113.59609 A16 114.05325 A17 126.47348 A18 114.49955 A19 111.53717 A20 110.42346 A21 111.18446 A22 112.95646 A23 111.91356 A24 111.54472 A25 112.44348 D1 71.51271 D2 -71.03205 D3 -2.55897 D4 33.89299 D5 65.16095 D6 -47.24175 D7 73.17577 D8 -168.41235 D9 -171.16756 D10 172.03443 D11 -69.78279 D12 51.40849 D13 162.22244 D14 -170.4192 D15 -47.23018 D16 -178.33837 D17 163.43493 D18 -61.71057 D19 57.19168 D20 177.22786 D21 118.62629 D22 -120.82927 D23 117.30529 D24 -122.54994 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 1.556842 3 6 0 1.514733 0.000000 1.947021 4 6 0 1.963981 1.417108 1.573468 5 6 0 1.978501 1.481938 0.041312 6 6 0 1.504962 0.067260 -0.340615 7 6 0 2.152394 -0.822608 0.769986 8 6 0 3.689708 -0.800443 0.770645 9 1 0 4.115516 0.194972 0.901388 10 1 0 4.079839 -1.424265 1.578232 11 1 0 4.076223 -1.206257 -0.168400 12 6 0 1.714053 -2.291939 0.715474 13 1 0 2.083581 -2.757197 -0.203052 14 1 0 2.137240 -2.850788 1.553755 15 1 0 0.634131 -2.429771 0.740809 16 1 0 1.748572 -0.225593 -1.362945 17 1 0 2.988403 1.712563 -0.303157 18 1 0 1.325891 2.281392 -0.315994 19 8 0 2.237098 2.314459 2.331674 20 6 0 1.807294 -0.394415 3.379677 21 1 0 2.879474 -0.385655 3.586940 22 1 0 1.341688 0.310389 4.071585 23 1 0 1.422284 -1.392852 3.600857 24 1 0 -0.520421 0.859817 1.982559 25 1 0 -0.479584 -0.891792 1.964170 26 1 0 -0.465276 -0.901252 -0.400445 27 1 0 -0.542674 0.850192 -0.416621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556842 0.000000 3 C 2.466842 1.564179 0.000000 4 C 2.888117 2.421919 1.532828 0.000000 5 C 2.472309 2.899558 2.458241 1.533596 0.000000 6 C 1.544491 2.422763 2.288646 2.386735 1.539942 7 C 2.429478 2.434877 1.571212 2.386925 2.423249 8 C 3.853382 3.856522 2.599056 2.922361 2.944387 9 H 4.217580 4.171942 2.809882 2.564061 2.638720 10 H 4.600482 4.321351 2.957078 3.542637 3.901763 11 H 4.254293 4.587713 3.534303 3.791796 3.416256 12 C 2.950062 2.983096 2.609487 3.815186 3.842729 13 H 3.461889 3.878231 3.542392 4.538188 4.247472 14 H 3.887022 3.562976 2.944344 4.271457 4.591861 15 H 2.618150 2.640421 2.852051 4.154552 4.195008 16 H 2.228456 3.410800 3.325876 3.371556 2.222716 17 H 3.457648 3.914463 3.188711 2.158346 1.091672 18 H 2.657554 3.235777 3.218952 2.173525 1.092106 19 O 3.974674 3.310845 2.454891 1.206113 2.450657 20 C 3.852803 2.597037 1.514482 2.562919 3.833365 21 H 4.615868 3.544206 2.168082 2.853445 4.107448 22 H 4.298171 2.867124 2.154079 2.802260 4.245133 23 H 4.114499 2.853230 2.164199 3.507081 4.609138 24 H 2.222761 1.091494 2.209616 2.578795 3.224917 25 H 2.209810 1.091425 2.184694 3.384476 3.920989 26 H 1.090456 2.204476 3.200514 3.895179 3.441917 27 H 1.091281 2.216276 3.246930 3.250410 2.639154 6 7 8 9 10 6 C 0.000000 7 C 1.563479 0.000000 8 C 2.600178 1.537474 0.000000 9 H 2.893764 2.215081 1.090530 0.000000 10 H 3.540708 2.174925 1.092499 1.755368 0.000000 11 H 2.874524 2.174597 1.093564 1.763358 1.760189 12 C 2.593234 1.534290 2.476048 3.462125 2.663485 13 H 2.886396 2.166604 2.712308 3.750179 2.989102 14 H 3.536017 2.174405 2.688370 3.689960 2.410241 15 H 2.857094 2.211096 3.462968 4.362923 3.685814 16 H 1.090994 2.251420 2.941201 3.302498 3.939815 17 H 2.215631 2.877089 2.821361 2.241516 3.817139 18 H 2.221498 3.390764 4.033128 3.690145 4.990413 19 O 3.567500 3.505315 3.774851 3.172758 4.235732 20 C 3.761000 2.667008 3.242744 3.437613 3.077378 21 H 4.185702 2.941905 2.959737 3.012825 2.560174 22 H 4.421909 3.583502 4.200400 4.213976 4.089414 23 H 4.204041 2.978602 3.674542 4.130595 3.339850 24 H 3.182368 3.383021 4.685125 4.806544 5.151981 25 H 3.189081 2.891050 4.337724 4.839990 4.606606 26 H 2.196232 2.868500 4.318045 4.886730 4.984655 27 H 2.193530 3.386693 4.695451 4.885201 5.524511 11 12 13 14 15 11 H 0.000000 12 C 2.745866 0.000000 13 H 2.525320 1.093940 0.000000 14 H 3.070823 1.092756 1.760116 0.000000 15 H 3.764524 1.088977 1.760393 1.759963 0.000000 16 H 2.794029 2.931006 2.804746 3.943329 3.244404 17 H 3.117856 4.324073 4.561522 4.999677 4.877642 18 H 4.444076 4.704248 5.096492 5.522094 4.877543 19 O 4.693420 4.909641 5.671869 5.224452 5.254338 20 C 4.289053 3.272196 4.300583 3.078412 3.533074 21 H 4.025937 3.638329 4.541111 3.280493 4.161783 22 H 5.268337 4.263127 5.313475 4.118909 4.370719 23 H 4.613622 3.036268 4.094932 2.612922 3.142651 24 H 5.479455 4.065950 4.963921 4.584280 3.700855 25 H 5.040052 2.886469 3.840105 3.294522 2.258840 26 H 4.557641 2.815805 3.159140 3.793768 2.201710 27 H 5.062095 4.030812 4.467224 4.976100 3.671876 16 17 18 19 20 16 H 0.000000 17 H 2.533136 0.000000 18 H 2.749498 1.757178 0.000000 19 O 4.510070 2.805187 2.800274 0.000000 20 C 4.745989 4.404275 4.587993 2.936161 0.000000 21 H 5.079952 4.421226 4.975907 3.046137 1.092065 22 H 5.476034 4.880177 4.809985 2.800954 1.091914 23 H 5.109627 5.228543 5.371320 4.002362 1.092717 24 H 4.185552 4.273584 3.273086 3.137161 2.990534 25 H 4.059335 4.893912 4.304415 4.218467 2.735115 26 H 2.506800 4.332366 3.653032 5.010799 4.439683 27 H 2.702343 3.636628 2.355843 4.174247 4.635005 21 22 23 24 25 21 H 0.000000 22 H 1.756174 0.000000 23 H 1.771452 1.768930 0.000000 24 H 3.960370 2.851903 3.386371 0.000000 25 H 3.764682 3.033722 2.558692 1.752181 0.000000 26 H 5.229956 4.973153 4.451401 2.963632 2.364678 27 H 5.409890 4.897571 5.003242 2.399302 2.950704 26 27 26 H 0.000000 27 H 1.753228 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 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 0.570089 1.781150 -0.864732 2 6 0 -0.076167 0.593865 -1.637043 3 6 0 -0.293644 -0.507738 -0.548085 4 6 0 -1.443243 0.062508 0.290249 5 6 0 -0.866698 1.247223 1.075082 6 6 0 0.595187 1.266917 0.591424 7 6 0 0.919362 -0.252659 0.417451 8 6 0 0.842601 -1.060998 1.723025 9 1 0 -0.132142 -1.018776 2.210210 10 1 0 1.060144 -2.114566 1.532701 11 1 0 1.587139 -0.700037 2.438045 12 6 0 2.293726 -0.521546 -0.209342 13 1 0 3.084406 -0.189190 0.469679 14 1 0 2.438253 -1.592051 -0.374404 15 1 0 2.448080 -0.018578 -1.162793 16 1 0 1.276849 1.809005 1.248496 17 1 0 -0.970363 1.059103 2.145415 18 1 0 -1.421193 2.161646 0.853584 19 8 0 -2.583711 -0.328988 0.318017 20 6 0 -0.540535 -1.901406 -1.086964 21 1 0 -0.673827 -2.625361 -0.280287 22 1 0 -1.451379 -1.921391 -1.688827 23 1 0 0.289375 -2.234786 -1.714768 24 1 0 -1.015416 0.863281 -2.123443 25 1 0 0.582993 0.208147 -2.416748 26 1 0 1.572637 2.000367 -1.233426 27 1 0 -0.009934 2.701207 -0.953962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4435899 1.1751190 1.0914467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 415 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 590 primitive gaussians, 415 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 685.9703161891 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 393 RedAO= T EigKep= 3.42D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 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) = -466.061435727 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 393 NBasis= 393 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 393 NOA= 42 NOB= 42 NVA= 351 NVB= 351 **** Warning!!: The largest alpha MO coefficient is 0.10628475D+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= 27 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= 4.91D-13 3.33D-08 XBig12= 2.65D+01 1.62D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.91D-13 3.33D-08 XBig12= 1.97D-01 3.42D-01. 3 vectors produced by pass 2 Test12= 4.91D-13 3.33D-08 XBig12= 1.80D-03 1.44D-02. 3 vectors produced by pass 3 Test12= 4.91D-13 3.33D-08 XBig12= 4.53D-06 4.13D-04. 3 vectors produced by pass 4 Test12= 4.91D-13 3.33D-08 XBig12= 1.70D-08 3.26D-05. 3 vectors produced by pass 5 Test12= 4.91D-13 3.33D-08 XBig12= 5.58D-11 1.09D-06. 1 vectors produced by pass 6 Test12= 4.91D-13 3.33D-08 XBig12= 6.97D-14 3.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 152.6301 Anisotropy = 25.2258 XX= 139.8193 YX= 1.7809 ZX= 5.2158 XY= -2.5033 YY= 149.7752 ZY= 0.1028 XZ= -1.7569 YZ= -9.1518 ZZ= 168.2958 Eigenvalues: 139.7138 148.7292 169.4473 2 C Isotropic = 149.0009 Anisotropy = 41.1348 XX= 127.9383 YX= 13.4705 ZX= 2.9703 XY= 14.9209 YY= 167.1268 ZY= -11.2444 XZ= 6.3250 YZ= -13.7118 ZZ= 151.9377 Eigenvalues: 120.9645 149.6142 176.4241 3 C Isotropic = 119.4276 Anisotropy = 23.7360 XX= 114.5490 YX= -16.2064 ZX= 9.5796 XY= -8.3383 YY= 118.8054 ZY= 0.1622 XZ= 14.7784 YZ= 3.5127 ZZ= 124.9283 Eigenvalues: 99.6102 123.4209 135.2516 4 C Isotropic = -42.0215 Anisotropy = 172.5589 XX= -67.7796 YX= -22.1353 ZX= 26.8347 XY= -25.5951 YY= -51.9094 ZY= -92.7085 XZ= 21.9261 YZ= -89.6768 ZZ= -6.3753 Eigenvalues: -123.4258 -75.6564 73.0178 5 C Isotropic = 136.0821 Anisotropy = 25.6492 XX= 140.0355 YX= 13.8173 ZX= -12.2071 XY= 8.4157 YY= 143.0708 ZY= -0.8208 XZ= 1.0887 YZ= 1.6784 ZZ= 125.1399 Eigenvalues: 122.2909 132.7738 153.1815 6 C Isotropic = 134.2674 Anisotropy = 33.3698 XX= 116.6296 YX= -7.6807 ZX= 3.0157 XY= 2.8942 YY= 153.7455 ZY= 9.8312 XZ= 10.8563 YZ= 6.5006 ZZ= 132.4272 Eigenvalues: 113.3322 132.9561 156.5139 7 C Isotropic = 129.0346 Anisotropy = 21.3286 XX= 122.9487 YX= 5.4328 ZX= 7.5028 XY= -5.1809 YY= 136.8551 ZY= 8.4541 XZ= 3.7011 YZ= 10.6785 ZZ= 127.3000 Eigenvalues: 117.2476 126.6026 143.2536 8 C Isotropic = 162.0904 Anisotropy = 35.9678 XX= 153.3088 YX= -2.0441 ZX= -2.3120 XY= 0.6033 YY= 154.6565 ZY= -15.1682 XZ= -7.7305 YZ= -14.6885 ZZ= 178.3058 Eigenvalues: 146.2256 153.9766 186.0689 9 H Isotropic = 31.2582 Anisotropy = 9.0155 XX= 31.3651 YX= -0.2805 ZX= -3.7294 XY= -0.2055 YY= 28.7580 ZY= -3.5871 XZ= -3.9665 YZ= -2.8700 ZZ= 33.6515 Eigenvalues: 26.2057 30.3004 37.2685 10 H Isotropic = 31.1551 Anisotropy = 8.6343 XX= 27.7651 YX= -0.9122 ZX= 0.5384 XY= -1.6964 YY= 35.6932 ZY= -2.0062 XZ= 1.2121 YZ= -3.0506 ZZ= 30.0069 Eigenvalues: 27.4333 29.1206 36.9113 11 H Isotropic = 31.0446 Anisotropy = 9.9881 XX= 29.8925 YX= 0.5260 ZX= 3.5754 XY= -0.4512 YY= 27.8652 ZY= -1.0428 XZ= 4.8444 YZ= -0.5112 ZZ= 35.3760 Eigenvalues: 27.2994 28.1309 37.7033 12 C Isotropic = 162.6860 Anisotropy = 35.2285 XX= 177.6606 YX= -3.9270 ZX= -17.7465 XY= -5.2626 YY= 153.4333 ZY= 1.8906 XZ= -11.8548 YZ= 2.6201 ZZ= 156.9641 Eigenvalues: 149.2485 152.6379 186.1717 13 H Isotropic = 31.1155 Anisotropy = 9.4884 XX= 36.6181 YX= 1.0885 ZX= 2.9047 XY= 0.6625 YY= 27.7312 ZY= 0.4894 XZ= 2.0162 YZ= 0.4599 ZZ= 28.9974 Eigenvalues: 27.5724 28.3330 37.4412 14 H Isotropic = 31.1489 Anisotropy = 8.8972 XX= 31.7339 YX= -3.8217 ZX= -1.0923 XY= -3.2623 YY= 33.8140 ZY= 1.7713 XZ= -1.1660 YZ= 2.4689 ZZ= 27.8989 Eigenvalues: 27.2175 29.1489 37.0804 15 H Isotropic = 30.7824 Anisotropy = 8.2522 XX= 32.4801 YX= -0.2034 ZX= -4.2429 XY= -1.0692 YY= 27.7853 ZY= -2.2161 XZ= -3.3702 YZ= -2.6878 ZZ= 32.0819 Eigenvalues: 25.7991 30.2642 36.2839 16 H Isotropic = 30.0371 Anisotropy = 8.5284 XX= 28.9587 YX= 1.9025 ZX= 1.9923 XY= 2.9888 YY= 30.1952 ZY= 3.2220 XZ= 2.9773 YZ= 3.4400 ZZ= 30.9574 Eigenvalues: 27.0398 27.3488 35.7227 17 H Isotropic = 29.5965 Anisotropy = 8.3119 XX= 28.9100 YX= -1.1480 ZX= -3.6841 XY= -2.0514 YY= 26.9806 ZY= -0.0841 XZ= -3.4411 YZ= 0.7488 ZZ= 32.8989 Eigenvalues: 25.6249 28.0268 35.1378 18 H Isotropic = 30.2015 Anisotropy = 8.0290 XX= 30.8040 YX= -3.2708 ZX= -1.6283 XY= -4.2473 YY= 32.0424 ZY= 0.9463 XZ= -2.0994 YZ= -0.0008 ZZ= 27.7581 Eigenvalues: 26.4293 28.6211 35.5542 19 O Isotropic = -267.8214 Anisotropy = 939.8895 XX= -690.1755 YX= -226.7251 ZX= 138.7431 XY= -256.5887 YY= -158.6376 ZY= -337.4697 XZ= 165.1883 YZ= -326.1398 ZZ= 45.3490 Eigenvalues: -784.3710 -377.8647 358.7716 20 C Isotropic = 172.3859 Anisotropy = 21.3714 XX= 164.8697 YX= 2.1130 ZX= -4.3116 XY= 3.9854 YY= 185.8822 ZY= 0.9672 XZ= -2.4696 YZ= 5.0366 ZZ= 166.4058 Eigenvalues: 161.4200 169.1041 186.6335 21 H Isotropic = 31.2176 Anisotropy = 9.5114 XX= 27.8671 YX= 2.6399 ZX= 0.0909 XY= 2.8667 YY= 35.7605 ZY= -2.9611 XZ= 0.5004 YZ= -2.7363 ZZ= 30.0252 Eigenvalues: 26.5404 29.5539 37.5586 22 H Isotropic = 30.6255 Anisotropy = 9.9424 XX= 32.7628 YX= 2.2002 ZX= 4.0143 XY= 2.8592 YY= 29.2703 ZY= 1.9722 XZ= 4.5328 YZ= 2.5792 ZZ= 29.8433 Eigenvalues: 26.6795 27.9431 37.2537 23 H Isotropic = 31.4835 Anisotropy = 8.3800 XX= 31.0750 YX= -1.0901 ZX= -2.2604 XY= -1.4292 YY= 32.2165 ZY= 4.3280 XZ= -2.4124 YZ= 4.2709 ZZ= 31.1591 Eigenvalues: 27.1004 30.2800 37.0702 24 H Isotropic = 30.6315 Anisotropy = 9.6496 XX= 30.9612 YX= -0.9330 ZX= 5.4958 XY= -0.8200 YY= 29.0621 ZY= -1.6081 XZ= 4.8804 YZ= -1.8693 ZZ= 31.8713 Eigenvalues: 26.1020 28.7280 37.0646 25 H Isotropic = 30.2807 Anisotropy = 7.5690 XX= 27.9516 YX= 0.4332 ZX= -1.6195 XY= 0.6139 YY= 28.2300 ZY= 0.9053 XZ= -2.4459 YZ= 1.1131 ZZ= 34.6605 Eigenvalues: 26.9009 28.6145 35.3267 26 H Isotropic = 29.9772 Anisotropy = 9.3396 XX= 31.3542 YX= 3.1815 ZX= -2.7667 XY= 3.2388 YY= 30.1946 ZY= -2.3412 XZ= -3.8251 YZ= -2.6067 ZZ= 28.3829 Eigenvalues: 26.1895 27.5385 36.2036 27 H Isotropic = 30.6878 Anisotropy = 10.5591 XX= 27.4608 YX= -2.9335 ZX= 0.8960 XY= -2.2698 YY= 36.4818 ZY= -1.9922 XZ= 0.6637 YZ= -2.3436 ZZ= 28.1207 Eigenvalues: 26.7227 27.6134 37.7272 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11428 -10.25487 -10.19375 -10.18791 -10.18337 Alpha occ. eigenvalues -- -10.17849 -10.17572 -10.17418 -10.16613 -10.16584 Alpha occ. eigenvalues -- -10.16090 -1.04740 -0.89196 -0.77557 -0.76939 Alpha occ. eigenvalues -- -0.74324 -0.68982 -0.67290 -0.64595 -0.59071 Alpha occ. eigenvalues -- -0.54549 -0.50632 -0.49167 -0.48979 -0.47274 Alpha occ. eigenvalues -- -0.45119 -0.42868 -0.41982 -0.41318 -0.40533 Alpha occ. eigenvalues -- -0.40264 -0.39223 -0.38750 -0.38038 -0.36591 Alpha occ. eigenvalues -- -0.35344 -0.34992 -0.34074 -0.32945 -0.31982 Alpha occ. eigenvalues -- -0.30422 -0.24256 Alpha virt. eigenvalues -- -0.02461 -0.00308 0.00912 0.01203 0.01682 Alpha virt. eigenvalues -- 0.03669 0.03790 0.04085 0.04292 0.04818 Alpha virt. eigenvalues -- 0.06573 0.06670 0.06953 0.07157 0.07682 Alpha virt. eigenvalues -- 0.08016 0.08849 0.09057 0.09996 0.11099 Alpha virt. eigenvalues -- 0.11339 0.12183 0.12452 0.12890 0.13016 Alpha virt. eigenvalues -- 0.13536 0.14228 0.14685 0.15508 0.16053 Alpha virt. eigenvalues -- 0.16177 0.16335 0.16681 0.17487 0.17611 Alpha virt. eigenvalues -- 0.18214 0.18693 0.19099 0.19666 0.20271 Alpha virt. eigenvalues -- 0.20409 0.20894 0.21608 0.22168 0.22724 Alpha virt. eigenvalues -- 0.23533 0.23861 0.24496 0.24741 0.24976 Alpha virt. eigenvalues -- 0.25786 0.26129 0.26566 0.27131 0.27670 Alpha virt. eigenvalues -- 0.28277 0.29253 0.29605 0.29937 0.30557 Alpha virt. eigenvalues -- 0.31078 0.31646 0.31944 0.33158 0.33459 Alpha virt. eigenvalues -- 0.34404 0.35579 0.36038 0.37818 0.37972 Alpha virt. eigenvalues -- 0.39399 0.40489 0.42276 0.44598 0.44867 Alpha virt. eigenvalues -- 0.46101 0.46932 0.47566 0.48768 0.49645 Alpha virt. eigenvalues -- 0.50335 0.51854 0.53069 0.53820 0.54662 Alpha virt. eigenvalues -- 0.55575 0.55680 0.57248 0.58201 0.58393 Alpha virt. eigenvalues -- 0.59503 0.59644 0.60315 0.60648 0.61296 Alpha virt. eigenvalues -- 0.61834 0.63367 0.63736 0.64774 0.64846 Alpha virt. eigenvalues -- 0.65514 0.66007 0.66342 0.66903 0.67349 Alpha virt. eigenvalues -- 0.68770 0.69132 0.70123 0.70487 0.71743 Alpha virt. eigenvalues -- 0.72793 0.73509 0.74408 0.74643 0.76335 Alpha virt. eigenvalues -- 0.76634 0.77675 0.77864 0.78808 0.81877 Alpha virt. eigenvalues -- 0.84146 0.85307 0.87153 0.87963 0.88997 Alpha virt. eigenvalues -- 0.91922 0.93782 0.95635 0.96943 1.00581 Alpha virt. eigenvalues -- 1.01091 1.02300 1.04424 1.04657 1.07788 Alpha virt. eigenvalues -- 1.08092 1.10146 1.11724 1.12322 1.13737 Alpha virt. eigenvalues -- 1.14217 1.15631 1.16437 1.16665 1.19162 Alpha virt. eigenvalues -- 1.20340 1.21084 1.22036 1.22167 1.23100 Alpha virt. eigenvalues -- 1.24392 1.25465 1.26496 1.27697 1.28440 Alpha virt. eigenvalues -- 1.29822 1.31409 1.32915 1.33612 1.35417 Alpha virt. eigenvalues -- 1.36124 1.36766 1.37484 1.39668 1.40173 Alpha virt. eigenvalues -- 1.42300 1.43326 1.44082 1.45558 1.45901 Alpha virt. eigenvalues -- 1.48383 1.48667 1.50054 1.51117 1.53548 Alpha virt. eigenvalues -- 1.54315 1.57506 1.59003 1.60936 1.63831 Alpha virt. eigenvalues -- 1.65657 1.68278 1.72472 1.74072 1.76509 Alpha virt. eigenvalues -- 1.77625 1.80088 1.83110 1.84153 1.85650 Alpha virt. eigenvalues -- 1.86390 1.87262 1.89070 1.89760 1.90753 Alpha virt. eigenvalues -- 1.91673 1.94461 1.96591 1.98146 2.00774 Alpha virt. eigenvalues -- 2.01688 2.04724 2.08829 2.13543 2.15994 Alpha virt. eigenvalues -- 2.17246 2.18113 2.20548 2.24638 2.25533 Alpha virt. eigenvalues -- 2.26934 2.28320 2.29581 2.30124 2.32120 Alpha virt. eigenvalues -- 2.34176 2.35321 2.36548 2.37533 2.37830 Alpha virt. eigenvalues -- 2.39072 2.40275 2.41483 2.41637 2.43047 Alpha virt. eigenvalues -- 2.43744 2.46399 2.46749 2.48672 2.50056 Alpha virt. eigenvalues -- 2.51631 2.53381 2.58784 2.62429 2.65192 Alpha virt. eigenvalues -- 2.68924 2.71562 2.72846 2.74515 2.78588 Alpha virt. eigenvalues -- 2.80244 2.81310 2.84239 2.84438 2.84910 Alpha virt. eigenvalues -- 2.87306 2.88691 2.90046 2.91817 2.93361 Alpha virt. eigenvalues -- 2.94854 2.95968 2.99734 3.01470 3.04669 Alpha virt. eigenvalues -- 3.08828 3.12362 3.13800 3.15900 3.19976 Alpha virt. eigenvalues -- 3.22836 3.24646 3.27855 3.28348 3.29177 Alpha virt. eigenvalues -- 3.30167 3.35690 3.37013 3.38248 3.38971 Alpha virt. eigenvalues -- 3.43456 3.45754 3.47959 3.49652 3.50748 Alpha virt. eigenvalues -- 3.52543 3.53343 3.55796 3.57404 3.57841 Alpha virt. eigenvalues -- 3.60458 3.60785 3.62663 3.64493 3.64835 Alpha virt. eigenvalues -- 3.65450 3.66818 3.66927 3.68375 3.69490 Alpha virt. eigenvalues -- 3.70402 3.71696 3.72149 3.73896 3.74892 Alpha virt. eigenvalues -- 3.76168 3.77156 3.77758 3.81298 3.85476 Alpha virt. eigenvalues -- 3.87024 3.89726 3.90843 3.92625 3.94738 Alpha virt. eigenvalues -- 3.96009 4.01192 4.04909 4.07429 4.11149 Alpha virt. eigenvalues -- 4.13479 4.14027 4.20240 4.22175 4.23131 Alpha virt. eigenvalues -- 4.24262 4.26013 4.29464 4.29782 4.32604 Alpha virt. eigenvalues -- 4.33203 4.34608 4.36868 4.40189 4.44623 Alpha virt. eigenvalues -- 4.48626 4.49621 4.53054 4.57741 4.62825 Alpha virt. eigenvalues -- 4.66981 4.72383 5.16095 5.34633 6.09597 Alpha virt. eigenvalues -- 6.83954 6.86087 7.11680 7.27900 7.28645 Alpha virt. eigenvalues -- 23.84187 23.88092 23.97551 24.01916 24.05218 Alpha virt. eigenvalues -- 24.05913 24.10153 24.17143 24.18518 24.29910 Alpha virt. eigenvalues -- 50.08518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.140418 -0.774582 1.031035 -0.256450 0.089773 -0.561231 2 C -0.774582 7.468767 -2.390187 0.628097 -0.043884 0.685024 3 C 1.031035 -2.390187 9.541354 -1.100380 0.354479 -0.847775 4 C -0.256450 0.628097 -1.100380 6.248858 -0.353328 0.733239 5 C 0.089773 -0.043884 0.354479 -0.353328 5.936400 -0.585805 6 C -0.561231 0.685024 -0.847775 0.733239 -0.585805 7.258158 7 C -0.118828 0.939782 -1.707585 0.331019 0.315382 -0.511416 8 C -0.068664 -0.214529 0.054850 -0.006141 -0.106231 0.122917 9 H -0.007733 -0.006208 -0.013648 -0.000030 -0.004439 -0.025165 10 H -0.001234 0.005186 -0.032725 0.008082 -0.000340 0.035419 11 H 0.002779 0.002365 0.022027 0.003528 0.003604 -0.030649 12 C 0.028203 -0.164715 0.390150 -0.260051 -0.026649 -0.111265 13 H 0.001285 0.001297 0.032653 0.001287 0.001564 -0.018487 14 H 0.000672 0.003855 -0.034715 0.009697 -0.004541 0.038877 15 H 0.006658 0.004739 -0.023701 -0.009524 -0.001050 -0.046400 16 H -0.022228 -0.010603 0.040630 0.003015 -0.043966 0.428812 17 H 0.028044 -0.028433 0.024813 -0.033836 0.376950 -0.034316 18 H 0.001859 -0.005054 0.022039 -0.073214 0.487216 -0.088417 19 O 0.017818 -0.143501 0.186683 0.208317 -0.002141 -0.059528 20 C 0.008494 -0.414269 0.078157 -0.297083 -0.045952 -0.297005 21 H -0.002324 0.022642 -0.064182 -0.012876 0.001777 -0.002239 22 H -0.007652 0.000801 -0.002001 -0.005199 -0.007729 0.007076 23 H 0.006349 -0.026889 -0.012042 0.020034 0.002082 -0.004389 24 H -0.071992 0.499883 -0.095106 -0.013328 0.002436 0.033809 25 H -0.024537 0.384168 -0.020081 0.034019 -0.011642 0.027915 26 H 0.390471 0.010735 -0.050180 -0.017322 0.035050 -0.061083 27 H 0.493195 -0.090566 0.031477 0.009374 -0.020513 -0.065380 7 8 9 10 11 12 1 C -0.118828 -0.068664 -0.007733 -0.001234 0.002779 0.028203 2 C 0.939782 -0.214529 -0.006208 0.005186 0.002365 -0.164715 3 C -1.707585 0.054850 -0.013648 -0.032725 0.022027 0.390150 4 C 0.331019 -0.006141 -0.000030 0.008082 0.003528 -0.260051 5 C 0.315382 -0.106231 -0.004439 -0.000340 0.003604 -0.026649 6 C -0.511416 0.122917 -0.025165 0.035419 -0.030649 -0.111265 7 C 7.087180 -0.189307 -0.007395 0.018150 -0.002383 -0.153621 8 C -0.189307 5.982867 0.398544 0.387903 0.394171 -0.420483 9 H -0.007395 0.398544 0.539807 -0.029047 -0.028499 0.032998 10 H 0.018150 0.387903 -0.029047 0.550507 -0.029828 -0.026194 11 H -0.002383 0.394171 -0.028499 -0.029828 0.556278 -0.019863 12 C -0.153621 -0.420483 0.032998 -0.026194 -0.019863 5.825587 13 H -0.006222 -0.019888 0.000167 0.000079 0.002351 0.379506 14 H 0.013338 -0.029955 0.000211 0.002082 0.000065 0.395193 15 H 0.021770 0.039714 -0.000536 0.000250 0.000022 0.383274 16 H -0.052156 -0.008203 -0.000232 -0.000379 0.002585 0.004572 17 H -0.027098 0.017105 -0.003422 0.000340 0.000106 0.002164 18 H 0.024203 -0.008623 0.000200 0.000001 -0.000088 0.002771 19 O 0.012440 -0.037810 -0.001483 -0.000003 -0.000131 0.013192 20 C -0.096611 0.097241 0.018285 -0.021680 -0.006789 0.220735 21 H 0.001443 0.008924 -0.000060 -0.000511 -0.000054 -0.004768 22 H 0.016871 0.003119 -0.000052 -0.000012 0.000028 -0.001034 23 H -0.028069 -0.001721 0.000133 0.000242 -0.000064 0.001880 24 H 0.011962 0.004506 0.000003 -0.000003 0.000028 -0.006818 25 H -0.010535 0.011576 0.000023 0.000043 0.000003 -0.024124 26 H 0.037797 0.000794 0.000028 -0.000007 0.000032 -0.004352 27 H 0.003282 0.004219 0.000014 0.000021 -0.000021 -0.005813 13 14 15 16 17 18 1 C 0.001285 0.000672 0.006658 -0.022228 0.028044 0.001859 2 C 0.001297 0.003855 0.004739 -0.010603 -0.028433 -0.005054 3 C 0.032653 -0.034715 -0.023701 0.040630 0.024813 0.022039 4 C 0.001287 0.009697 -0.009524 0.003015 -0.033836 -0.073214 5 C 0.001564 -0.004541 -0.001050 -0.043966 0.376950 0.487216 6 C -0.018487 0.038877 -0.046400 0.428812 -0.034316 -0.088417 7 C -0.006222 0.013338 0.021770 -0.052156 -0.027098 0.024203 8 C -0.019888 -0.029955 0.039714 -0.008203 0.017105 -0.008623 9 H 0.000167 0.000211 -0.000536 -0.000232 -0.003422 0.000200 10 H 0.000079 0.002082 0.000250 -0.000379 0.000340 0.000001 11 H 0.002351 0.000065 0.000022 0.002585 0.000106 -0.000088 12 C 0.379506 0.395193 0.383274 0.004572 0.002164 0.002771 13 H 0.558014 -0.029061 -0.029886 0.002730 0.000022 -0.000009 14 H -0.029061 0.552867 -0.031189 -0.000410 0.000009 0.000020 15 H -0.029886 -0.031189 0.555853 -0.000028 0.000019 0.000001 16 H 0.002730 -0.000410 -0.000028 0.588934 -0.005411 -0.000505 17 H 0.000022 0.000009 0.000019 -0.005411 0.566393 -0.030382 18 H -0.000009 0.000020 0.000001 -0.000505 -0.030382 0.540451 19 O -0.000023 -0.000054 0.000073 -0.000488 -0.001211 -0.004531 20 C -0.005250 -0.019189 0.011749 0.005511 0.006980 -0.001936 21 H -0.000073 0.000096 0.000067 -0.000015 0.000059 -0.000025 22 H 0.000025 -0.000012 -0.000026 0.000027 0.000011 0.000001 23 H -0.000028 -0.000365 -0.000382 -0.000005 0.000027 0.000017 24 H 0.000022 0.000007 0.000036 -0.000124 -0.000010 -0.000413 25 H 0.000156 0.000152 -0.003600 -0.000340 0.000156 0.000068 26 H 0.000354 0.000331 -0.003390 -0.006012 -0.000575 0.000298 27 H -0.000076 -0.000007 0.000059 -0.000530 0.000577 0.002654 19 20 21 22 23 24 1 C 0.017818 0.008494 -0.002324 -0.007652 0.006349 -0.071992 2 C -0.143501 -0.414269 0.022642 0.000801 -0.026889 0.499883 3 C 0.186683 0.078157 -0.064182 -0.002001 -0.012042 -0.095106 4 C 0.208317 -0.297083 -0.012876 -0.005199 0.020034 -0.013328 5 C -0.002141 -0.045952 0.001777 -0.007729 0.002082 0.002436 6 C -0.059528 -0.297005 -0.002239 0.007076 -0.004389 0.033809 7 C 0.012440 -0.096611 0.001443 0.016871 -0.028069 0.011962 8 C -0.037810 0.097241 0.008924 0.003119 -0.001721 0.004506 9 H -0.001483 0.018285 -0.000060 -0.000052 0.000133 0.000003 10 H -0.000003 -0.021680 -0.000511 -0.000012 0.000242 -0.000003 11 H -0.000131 -0.006789 -0.000054 0.000028 -0.000064 0.000028 12 C 0.013192 0.220735 -0.004768 -0.001034 0.001880 -0.006818 13 H -0.000023 -0.005250 -0.000073 0.000025 -0.000028 0.000022 14 H -0.000054 -0.019189 0.000096 -0.000012 -0.000365 0.000007 15 H 0.000073 0.011749 0.000067 -0.000026 -0.000382 0.000036 16 H -0.000488 0.005511 -0.000015 0.000027 -0.000005 -0.000124 17 H -0.001211 0.006980 0.000059 0.000011 0.000027 -0.000010 18 H -0.004531 -0.001936 -0.000025 0.000001 0.000017 -0.000413 19 O 8.170442 0.104952 -0.002529 -0.006159 -0.000408 0.001781 20 C 0.104952 5.927566 0.426060 0.375785 0.410144 -0.001292 21 H -0.002529 0.426060 0.552052 -0.025632 -0.031676 -0.000350 22 H -0.006159 0.375785 -0.025632 0.526732 -0.030015 0.001908 23 H -0.000408 0.410144 -0.031676 -0.030015 0.566625 0.000345 24 H 0.001781 -0.001292 -0.000350 0.001908 0.000345 0.568868 25 H -0.000474 -0.020207 0.000168 0.000052 0.003345 -0.040320 26 H 0.000139 0.003469 0.000021 0.000021 -0.000009 0.006042 27 H -0.000243 -0.001380 0.000025 -0.000006 -0.000022 -0.012384 25 26 27 1 C -0.024537 0.390471 0.493195 2 C 0.384168 0.010735 -0.090566 3 C -0.020081 -0.050180 0.031477 4 C 0.034019 -0.017322 0.009374 5 C -0.011642 0.035050 -0.020513 6 C 0.027915 -0.061083 -0.065380 7 C -0.010535 0.037797 0.003282 8 C 0.011576 0.000794 0.004219 9 H 0.000023 0.000028 0.000014 10 H 0.000043 -0.000007 0.000021 11 H 0.000003 0.000032 -0.000021 12 C -0.024124 -0.004352 -0.005813 13 H 0.000156 0.000354 -0.000076 14 H 0.000152 0.000331 -0.000007 15 H -0.003600 -0.003390 0.000059 16 H -0.000340 -0.006012 -0.000530 17 H 0.000156 -0.000575 0.000577 18 H 0.000068 0.000298 0.002654 19 O -0.000474 0.000139 -0.000243 20 C -0.020207 0.003469 -0.001380 21 H 0.000168 0.000021 0.000025 22 H 0.000052 0.000021 -0.000006 23 H 0.003345 -0.000009 -0.000022 24 H -0.040320 0.006042 -0.012384 25 H 0.600679 -0.018470 0.005490 26 H -0.018470 0.611454 -0.044183 27 H 0.005490 -0.044183 0.588758 Mulliken charges: 1 1 C -0.329598 2 C -0.343921 3 C 0.583961 4 C 0.200197 5 C -0.348503 6 C -0.020695 7 C 0.076610 8 C -0.416898 9 H 0.137536 10 H 0.133657 11 H 0.128399 12 C -0.450475 13 H 0.127493 14 H 0.132026 15 H 0.125431 16 H 0.074817 17 H 0.140917 18 H 0.131397 19 O -0.455120 20 C -0.466486 21 H 0.133978 22 H 0.153071 23 H 0.124862 24 H 0.110503 25 H 0.106314 26 H 0.108548 27 H 0.101979 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.119072 2 C -0.127104 3 C 0.583961 4 C 0.200197 5 C -0.076189 6 C 0.054122 7 C 0.076610 8 C -0.017305 12 C -0.065526 19 O -0.455120 20 C -0.054575 Electronic spatial extent (au): = 1486.4990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1291 Y= 0.9318 Z= -0.1838 Tot= 3.2700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.3935 YY= -67.8998 ZZ= -67.4422 XY= -2.4089 XZ= 1.2955 YZ= 0.4071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8151 YY= 3.6787 ZZ= 4.1363 XY= -2.4089 XZ= 1.2955 YZ= 0.4071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.8691 YYY= 0.1098 ZZZ= 2.5319 XYY= -4.1418 XXY= 6.7045 XXZ= -4.2768 XZZ= -3.0227 YZZ= 0.7633 YYZ= 0.9583 XYZ= 0.0931 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -909.2135 YYYY= -660.2732 ZZZZ= -567.4052 XXXY= -6.5325 XXXZ= 16.4566 YYYX= -6.0951 YYYZ= -1.4563 ZZZX= -5.5271 ZZZY= 4.3535 XXYY= -243.4837 XXZZ= -223.5344 YYZZ= -209.0924 XXYZ= 1.7566 YYXZ= -1.1881 ZZXY= 2.5524 N-N= 6.859703161891D+02 E-N=-2.454700552863D+03 KE= 4.639297965363D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C10H16O1\ESSELMAN\31-May- 2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C10H16O camphor\\0,1\C\C,1,1.55684 2418\C,2,1.564178679,1,104.4447649\C,3,1.532827817,2,102.8870088,1,71. 51271462,0\C,4,1.533595596,3,106.578563,2,-71.03204997,0\C,1,1.5444911 21,2,102.7404843,3,-2.55897204,0\C,3,1.571212468,4,100.5163466,5,33.89 298591,0\C,7,1.537474442,3,113.4487778,4,65.16095053,0\H,8,1.090530033 ,7,113.805242,3,-47.24175111,0\H,8,1.092498839,7,110.4351809,3,73.1757 6866,0\H,8,1.093564482,7,110.3461064,3,-168.4123462,0\C,7,1.534289917, 3,114.3338432,4,-171.1675644,0\H,12,1.093940077,7,109.9148993,3,172.03 44297,0\H,12,1.092755582,7,110.6014064,3,-69.78279366,0\H,12,1.0889769 4,7,113.8100412,3,51.40848965,0\H,6,1.090993771,1,114.3647145,2,162.22 24426,0\H,5,1.091672248,6,113.5960949,1,-170.419204,0\H,5,1.092105989, 6,114.0532528,1,-47.23018075,0\O,4,1.206112509,5,126.4734793,6,-178.33 83693,0\C,3,1.514482361,4,114.4995489,5,163.434931,0\H,20,1.092064733, 3,111.5371717,4,-61.71057425,0\H,20,1.091913579,3,110.4234639,4,57.191 67713,0\H,20,1.092716811,3,111.1844621,4,177.2278643,0\H,2,1.091493759 ,1,112.9564624,6,118.6262922,0\H,2,1.091425397,1,111.9135577,6,-120.82 92742,0\H,1,1.090456001,2,111.5447193,3,117.3052859,0\H,1,1.091281227, 2,112.4434817,3,-122.549943,0\\Version=ES64L-G16RevC.01\State=1-A\HF=- 466.0614357\RMSD=5.819e-09\Dipole=-0.3009288,-0.9974903,-0.7547195\Qua drupole=2.5659426,-3.4039752,0.8380325,-1.7534929,-1.1543425,-3.966314 9\PG=C01 [X(C10H16O1)]\\@ The archive entry for this job was punched. IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 33 minutes 39.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 13.5 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat May 31 09:30:28 2025.