Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262467/Gau-237108.inp" -scrdir="/scratch/webmo-1704971/262467/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 237110. 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 isoborneol ------------------ 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 H 19 B19 4 A18 5 D17 0 H 4 B20 5 A19 6 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 1.55762 B2 1.55494 B3 1.55351 B4 1.55761 B5 1.54383 B6 1.5761 B7 1.53745 B8 1.08607 B9 1.0933 B10 1.09441 B11 1.53812 B12 1.0938 B13 1.09305 B14 1.08882 B15 1.09178 B16 1.09089 B17 1.09257 B18 1.4338 B19 0.96295 B20 1.09527 B21 1.51911 B22 1.09023 B23 1.09405 B24 1.09316 B25 1.09242 B26 1.09103 B27 1.09088 B28 1.09193 A1 104.26573 A2 104.05203 A3 103.33464 A4 102.53894 A5 103.04199 A6 115.27764 A7 113.75712 A8 110.29975 A9 109.76042 A10 114.12725 A11 109.85276 A12 110.47057 A13 114.23336 A14 114.1075 A15 111.88218 A16 112.01483 A17 113.54727 A18 108.30089 A19 111.56809 A20 114.45407 A21 111.62205 A22 110.81213 A23 110.85964 A24 112.66882 A25 111.62938 A26 111.60674 A27 112.5914 D1 71.8831 D2 -73.19606 D3 -0.3284 D4 32.17024 D5 65.54111 D6 -49.13139 D7 71.17202 D8 -171.0265 D9 -170.65645 D10 172.24492 D11 -69.90489 D12 51.44313 D13 161.81008 D14 -172.04857 D15 -51.14335 D16 123.48531 D17 72.71971 D18 -114.31893 D19 161.74363 D20 -59.55579 D21 59.98851 D22 179.25363 D23 120.46735 D24 -119.56626 D25 119.51495 D26 -120.29381 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 1.557623 3 6 0 1.506988 0.000000 1.940790 4 6 0 1.988030 1.432310 1.579570 5 6 0 2.035284 1.413473 0.022795 6 6 0 1.506980 0.008637 -0.335170 7 6 0 2.118565 -0.882205 0.786761 8 6 0 3.653984 -0.956860 0.760920 9 1 0 4.140305 0.012060 0.826045 10 1 0 4.018775 -1.555855 1.599627 11 1 0 3.984934 -1.452499 -0.156987 12 6 0 1.609399 -2.333478 0.767685 13 1 0 1.966959 -2.840774 -0.132982 14 1 0 2.001778 -2.887545 1.624315 15 1 0 0.524746 -2.426833 0.786096 16 1 0 1.738518 -0.301134 -1.356160 17 1 0 3.064014 1.558001 -0.310156 18 1 0 1.429308 2.205088 -0.424249 19 8 0 3.253719 1.722356 2.187597 20 1 0 3.446449 2.656302 2.053918 21 1 0 1.260766 2.161937 1.951508 22 6 0 1.779207 -0.411127 3.377649 23 1 0 2.844413 -0.384041 3.608319 24 1 0 1.277401 0.264253 4.076939 25 1 0 1.406443 -1.420416 3.571020 26 1 0 -0.516089 0.865893 1.978646 27 1 0 -0.495378 -0.885000 1.959779 28 1 0 -0.499659 -0.882607 -0.401699 29 1 0 -0.508544 0.870485 -0.419474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557623 0.000000 3 C 2.457169 1.554937 0.000000 4 C 2.915273 2.450359 1.553510 0.000000 5 C 2.478065 2.914787 2.440432 1.557606 0.000000 6 C 1.543827 2.419448 2.275976 2.434026 1.542986 7 C 2.426025 2.420916 1.576101 2.450013 2.420891 8 C 3.853074 3.860300 2.630069 3.025512 2.963696 9 H 4.221922 4.204459 2.859573 2.686485 2.653354 10 H 4.596743 4.309641 2.974248 3.612958 3.903530 11 H 4.244302 4.574859 3.556773 3.914765 3.470915 12 C 2.936771 2.942667 2.613768 3.870876 3.843941 13 H 3.457832 3.846695 3.547125 4.603534 4.257646 14 H 3.870844 3.514182 2.946674 4.320109 4.589634 15 H 2.604385 2.600025 2.861405 4.202831 4.196701 16 H 2.225376 3.406356 3.318760 3.418420 2.220240 17 H 3.451340 3.912052 3.149357 2.178211 1.090885 18 H 2.661827 3.291375 3.234479 2.219154 1.092570 19 O 4.282380 3.734979 2.465460 1.433803 2.503270 20 H 4.811708 4.379527 3.290934 1.962179 2.767937 21 H 3.173624 2.533505 2.175939 1.095265 2.209074 22 C 3.839677 2.578197 1.519109 2.583593 3.827504 23 H 4.610655 3.527538 2.171830 2.854530 4.091665 24 H 4.280539 2.836994 2.164641 2.847139 4.281492 25 H 4.092413 2.837152 2.164565 3.527345 4.584350 26 H 2.220621 1.092419 2.200919 2.598211 3.261088 27 H 2.206663 1.091033 2.189304 3.417865 3.929266 28 H 1.090879 2.206263 3.208252 3.933557 3.446464 29 H 1.091934 2.219296 3.223501 3.247261 2.638465 6 7 8 9 10 6 C 0.000000 7 C 1.557679 0.000000 8 C 2.596771 1.537450 0.000000 9 H 2.877991 2.211037 1.086073 0.000000 10 H 3.535561 2.173788 1.093297 1.752586 0.000000 11 H 2.882173 2.167770 1.094413 1.770713 1.759977 12 C 2.590807 1.538118 2.464843 3.451150 2.664942 13 H 2.893372 2.169079 2.682209 3.712388 2.977062 14 H 3.531611 2.176356 2.683799 3.690290 2.417081 15 H 2.855440 2.219490 3.457395 4.361429 3.691703 16 H 1.091783 2.252596 2.929337 3.260168 3.938347 17 H 2.196704 2.837552 2.796389 2.199838 3.775571 18 H 2.199628 3.387181 4.043727 3.704338 4.994608 19 O 3.514581 3.167752 3.061669 2.359019 3.417263 20 H 4.059484 3.986225 3.843156 2.996852 4.275068 21 H 3.150590 3.370349 4.107540 3.765685 4.642458 22 C 3.746376 2.655142 3.264947 3.502078 3.080167 23 H 4.182586 2.955709 3.015162 3.094717 2.605209 24 H 4.425466 3.584298 4.258549 4.339139 4.118859 25 H 4.160603 2.923848 3.628083 4.130481 3.275517 26 H 3.190836 3.379029 4.711134 4.872322 5.154950 27 H 3.174085 2.865079 4.319679 4.855886 4.577918 28 H 2.196667 2.875332 4.313925 4.882321 4.987466 29 H 2.193679 3.380625 4.696718 4.888764 5.519105 11 12 13 14 15 11 H 0.000000 12 C 2.697092 0.000000 13 H 2.449511 1.093800 0.000000 14 H 3.027424 1.093054 1.758264 0.000000 15 H 3.716400 1.088819 1.759553 1.759685 0.000000 16 H 2.794646 2.942416 2.828095 3.955004 3.252860 17 H 3.151930 4.291999 4.536974 4.963204 4.850624 18 H 4.469967 4.695926 5.082778 5.518990 4.872151 19 O 4.013908 4.601057 5.278540 4.809972 5.160162 20 H 4.696841 5.470562 6.098300 5.745073 5.998498 21 H 4.993094 4.661731 5.465430 5.114041 4.791317 22 C 4.294570 3.245948 4.273518 3.042427 3.514668 23 H 4.076753 3.659886 4.561008 3.303610 4.185546 24 H 5.310753 4.220141 5.276373 4.058807 4.317185 25 H 4.532955 2.955260 4.006398 2.509293 3.089671 26 H 5.495004 4.027418 4.935977 4.533597 3.653431 27 H 4.987579 2.819444 3.777274 3.218464 2.189848 28 H 4.527277 2.814358 3.160827 3.792320 2.201112 29 H 5.065225 4.020001 4.470305 4.959998 3.659698 16 17 18 19 20 16 H 0.000000 17 H 2.511463 0.000000 18 H 2.691695 1.761819 0.000000 19 O 4.352994 2.510332 3.222304 0.000000 20 H 4.826188 2.634647 3.227037 0.962948 0.000000 21 H 4.151582 2.954922 2.382118 2.054466 2.243233 22 C 4.735262 4.373568 4.628330 2.853447 3.733775 23 H 5.086839 4.378834 4.996770 2.573497 3.467317 24 H 5.481866 4.910434 4.904141 3.098630 3.810417 25 H 5.063612 5.165465 5.395088 3.899141 4.804461 26 H 4.191197 4.305202 3.369260 3.871517 4.348901 27 H 4.040624 4.877513 4.351626 4.572301 5.299781 28 H 2.501709 4.320268 3.640781 5.251489 5.841721 29 H 2.701733 3.639753 2.352968 4.655870 4.994876 21 22 23 24 25 21 H 0.000000 22 C 2.987192 0.000000 23 H 3.425633 1.090232 0.000000 24 H 2.849374 1.094054 1.759380 0.000000 25 H 3.934119 1.093165 1.772914 1.763722 0.000000 26 H 2.199473 2.975966 3.938419 2.825139 3.385114 27 H 3.516808 2.721883 3.758037 2.990968 2.549449 28 H 4.231540 4.438355 5.245153 4.952921 4.439027 29 H 3.227981 4.614594 5.388810 4.875945 4.983918 26 27 28 29 26 H 0.000000 27 H 1.751117 0.000000 28 H 2.953568 2.361483 0.000000 29 H 2.398136 2.956814 1.753205 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 -1.377806 1.618858 0.286471 2 6 0 -0.707606 0.849976 1.463689 3 6 0 0.197383 -0.204886 0.766487 4 6 0 1.363051 0.632274 0.171697 5 6 0 0.702156 1.361292 -1.035733 6 6 0 -0.775358 0.924229 -0.953670 7 6 0 -0.666985 -0.562579 -0.501984 8 6 0 0.019439 -1.480622 -1.526567 9 1 0 1.020170 -1.159510 -1.800393 10 1 0 0.105788 -2.495293 -1.128718 11 1 0 -0.588370 -1.541258 -2.434660 12 6 0 -2.024458 -1.208241 -0.176108 13 1 0 -2.620609 -1.300285 -1.088539 14 1 0 -1.882819 -2.218272 0.217010 15 1 0 -2.619947 -0.655181 0.548491 16 1 0 -1.335568 1.092946 -1.875456 17 1 0 1.173601 1.029036 -1.961679 18 1 0 0.811767 2.446949 -0.980555 19 8 0 2.465964 -0.205586 -0.198932 20 1 0 3.210475 0.359484 -0.430597 21 1 0 1.718528 1.342863 0.925558 22 6 0 0.637927 -1.338975 1.676133 23 1 0 1.280845 -2.047084 1.152832 24 1 0 1.203896 -0.954914 2.530024 25 1 0 -0.226385 -1.879280 2.071157 26 1 0 -0.124087 1.503994 2.115720 27 1 0 -1.448166 0.358199 2.096208 28 1 0 -2.464532 1.527906 0.314246 29 1 0 -1.148745 2.686430 0.298312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3959883 1.1577908 1.0848547 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 716.3269716821 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= 2.90D-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) = -467.260089130 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 0.10782134D+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= 2.37D+01 9.29D-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= 4.82D-02 4.48D-02. 3 vectors produced by pass 2 Test12= 5.19D-13 3.33D-08 XBig12= 7.45D-05 1.97D-03. 3 vectors produced by pass 3 Test12= 5.19D-13 3.33D-08 XBig12= 2.16D-07 1.64D-04. 3 vectors produced by pass 4 Test12= 5.19D-13 3.33D-08 XBig12= 7.33D-10 8.28D-06. 3 vectors produced by pass 5 Test12= 5.19D-13 3.33D-08 XBig12= 1.28D-12 2.51D-07. 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 = 152.3004 Anisotropy = 25.5424 XX= 143.6153 YX= -8.1442 ZX= -3.4971 XY= -3.6858 YY= 150.5883 ZY= 4.4837 XZ= -13.1093 YZ= 8.2669 ZZ= 162.6975 Eigenvalues: 139.2767 148.2958 169.3286 2 C Isotropic = 144.4317 Anisotropy = 39.7658 XX= 142.4066 YX= -20.8101 ZX= -9.6157 XY= -22.7505 YY= 149.7593 ZY= 6.0676 XZ= -0.4455 YZ= 9.2198 ZZ= 141.1293 Eigenvalues: 123.9167 138.4362 170.9423 3 C Isotropic = 127.0357 Anisotropy = 26.6449 XX= 127.2339 YX= -5.5737 ZX= 13.1927 XY= 6.5147 YY= 120.9108 ZY= 5.0456 XZ= 15.6450 YZ= -6.0209 ZZ= 132.9623 Eigenvalues: 115.3165 120.9915 144.7990 4 C Isotropic = 96.6816 Anisotropy = 45.8467 XX= 109.8135 YX= -11.7291 ZX= -16.8189 XY= -11.7409 YY= 91.4185 ZY= 3.5772 XZ= -27.1910 YZ= 1.3000 ZZ= 88.8129 Eigenvalues: 73.7661 89.0327 127.2460 5 C Isotropic = 136.9934 Anisotropy = 31.2515 XX= 152.3537 YX= -11.4569 ZX= -1.1017 XY= -13.1331 YY= 122.8707 ZY= -4.7877 XZ= 5.4511 YZ= -10.4000 ZZ= 135.7559 Eigenvalues: 116.2578 136.8947 157.8278 6 C Isotropic = 131.7291 Anisotropy = 42.3042 XX= 115.9198 YX= -0.8734 ZX= 9.3749 XY= -9.6173 YY= 149.7948 ZY= -22.5978 XZ= 9.7300 YZ= -7.9890 ZZ= 129.4726 Eigenvalues: 110.7867 124.4687 159.9319 7 C Isotropic = 129.3204 Anisotropy = 16.5938 XX= 123.4404 YX= -2.9573 ZX= 9.1652 XY= 0.8247 YY= 130.3963 ZY= -3.3201 XZ= 7.0335 YZ= -5.3917 ZZ= 134.1245 Eigenvalues: 118.9590 128.6193 140.3830 8 C Isotropic = 161.3887 Anisotropy = 34.5517 XX= 160.8319 YX= -3.5135 ZX= -8.9188 XY= -8.3442 YY= 157.9265 ZY= 15.5930 XZ= -15.5299 YZ= 13.8780 ZZ= 165.4078 Eigenvalues: 145.6282 154.1147 184.4232 9 H Isotropic = 30.0363 Anisotropy = 7.1109 XX= 33.1013 YX= 1.6588 ZX= -2.6795 XY= 0.6064 YY= 27.9274 ZY= 3.5930 XZ= -3.3850 YZ= 2.7633 ZZ= 29.0804 Eigenvalues: 24.3343 30.9978 34.7769 10 H Isotropic = 31.1408 Anisotropy = 8.4594 XX= 28.0882 YX= -2.1786 ZX= -0.1242 XY= -1.4722 YY= 36.1179 ZY= 0.8508 XZ= -0.1584 YZ= 1.9957 ZZ= 29.2163 Eigenvalues: 27.6724 28.9696 36.7804 11 H Isotropic = 31.2310 Anisotropy = 10.1173 XX= 28.6721 YX= 0.1619 ZX= 1.5405 XY= 0.9351 YY= 29.0138 ZY= 3.8081 XZ= 2.3160 YZ= 3.4507 ZZ= 36.0073 Eigenvalues: 27.4000 28.3172 37.9759 12 C Isotropic = 161.5901 Anisotropy = 38.0881 XX= 179.6215 YX= 10.1232 ZX= -13.1806 XY= 13.9904 YY= 154.0051 ZY= -1.2699 XZ= -7.4999 YZ= 1.5638 ZZ= 151.1437 Eigenvalues: 145.0682 152.7199 186.9821 13 H Isotropic = 31.1920 Anisotropy = 9.9315 XX= 34.3964 YX= 2.7664 ZX= 4.3150 XY= 2.5345 YY= 28.4719 ZY= 1.7024 XZ= 3.4429 YZ= 1.1518 ZZ= 30.7078 Eigenvalues: 27.4569 28.3062 37.8131 14 H Isotropic = 31.1431 Anisotropy = 8.6998 XX= 30.1860 YX= 3.7462 ZX= -0.4181 XY= 2.5248 YY= 34.7112 ZY= -2.3509 XZ= -0.0513 YZ= -2.5411 ZZ= 28.5320 Eigenvalues: 27.3091 29.1772 36.9430 15 H Isotropic = 31.0127 Anisotropy = 8.9058 XX= 35.0661 YX= 0.5771 ZX= -4.2773 XY= 1.5422 YY= 29.0997 ZY= 1.5433 XZ= -3.5145 YZ= 2.0721 ZZ= 28.8722 Eigenvalues: 25.7060 30.3821 36.9499 16 H Isotropic = 30.3524 Anisotropy = 9.0557 XX= 29.6870 YX= -1.0589 ZX= 3.4456 XY= -1.8956 YY= 27.9500 ZY= -2.9274 XZ= 3.3895 YZ= -1.8756 ZZ= 33.4204 Eigenvalues: 27.0055 27.6623 36.3896 17 H Isotropic = 30.1459 Anisotropy = 7.9308 XX= 30.1647 YX= 0.9673 ZX= -4.0710 XY= 1.0250 YY= 28.3561 ZY= -1.1427 XZ= -3.8736 YZ= -1.1445 ZZ= 31.9169 Eigenvalues: 26.9698 28.0349 35.4331 18 H Isotropic = 30.3483 Anisotropy = 8.8876 XX= 28.5284 YX= 1.6385 ZX= -0.3985 XY= 2.4526 YY= 34.8643 ZY= -2.5440 XZ= -1.2389 YZ= -2.4695 ZZ= 27.6521 Eigenvalues: 26.8413 27.9303 36.2733 19 O Isotropic = 248.6073 Anisotropy = 59.1692 XX= 270.2456 YX= -1.3254 ZX= -14.2069 XY= 5.3937 YY= 227.3416 ZY= -19.0336 XZ= -37.2641 YZ= -0.2937 ZZ= 248.2346 Eigenvalues: 221.5950 236.1734 288.0534 20 H Isotropic = 31.5950 Anisotropy = 18.6165 XX= 41.4697 YX= 5.0771 ZX= -4.2776 XY= 3.9691 YY= 29.2566 ZY= -0.5613 XZ= -4.3802 YZ= -2.3230 ZZ= 24.0589 Eigenvalues: 23.0152 27.7639 44.0060 21 H Isotropic = 28.1507 Anisotropy = 4.7061 XX= 30.3233 YX= -0.3009 ZX= -0.1427 XY= 0.7285 YY= 28.2269 ZY= 3.8976 XZ= 1.9105 YZ= 3.1383 ZZ= 25.9021 Eigenvalues: 23.3092 29.8549 31.2881 22 C Isotropic = 170.3590 Anisotropy = 22.2485 XX= 167.1129 YX= -4.0946 ZX= 2.0389 XY= -5.2658 YY= 175.1664 ZY= -8.9322 XZ= 3.9611 YZ= -13.1870 ZZ= 168.7976 Eigenvalues: 160.4404 165.4452 185.1913 23 H Isotropic = 30.5563 Anisotropy = 8.6841 XX= 30.0633 YX= -4.6201 ZX= -0.7837 XY= -4.6470 YY= 32.9105 ZY= -0.4449 XZ= -0.2392 YZ= -1.0454 ZZ= 28.6952 Eigenvalues: 26.3300 28.9933 36.3457 24 H Isotropic = 31.1250 Anisotropy = 10.8580 XX= 29.8838 YX= -0.2268 ZX= 4.9753 XY= -0.4304 YY= 28.1933 ZY= -0.9724 XZ= 5.0287 YZ= -0.8036 ZZ= 35.2981 Eigenvalues: 26.8794 28.1320 38.3637 25 H Isotropic = 31.3478 Anisotropy = 8.8690 XX= 30.7049 YX= 2.3479 ZX= -0.8285 XY= 2.9293 YY= 31.6964 ZY= -4.5026 XZ= -1.0673 YZ= -4.6695 ZZ= 31.6421 Eigenvalues: 26.6641 30.1188 37.2605 26 H Isotropic = 31.0256 Anisotropy = 9.0475 XX= 27.9515 YX= 0.2202 ZX= 1.3993 XY= 0.2330 YY= 31.3160 ZY= 4.2135 XZ= 2.1755 YZ= 3.8503 ZZ= 33.8093 Eigenvalues: 27.0833 28.9362 37.0572 27 H Isotropic = 30.3647 Anisotropy = 8.3220 XX= 30.7146 YX= 0.4002 ZX= -4.0821 XY= -0.3288 YY= 27.2713 ZY= -0.2691 XZ= -3.5077 YZ= -0.7649 ZZ= 33.1080 Eigenvalues: 27.1512 28.0301 35.9127 28 H Isotropic = 30.1984 Anisotropy = 10.2793 XX= 35.8064 YX= -2.9984 ZX= -0.8329 XY= -3.0672 YY= 28.5343 ZY= 0.2511 XZ= -1.6803 YZ= 0.1853 ZZ= 26.2546 Eigenvalues: 26.0725 27.4714 37.0513 29 H Isotropic = 30.9863 Anisotropy = 10.6689 XX= 27.6702 YX= -2.0964 ZX= -0.2247 XY= -1.9837 YY= 37.6673 ZY= 0.4605 XZ= -0.1181 YZ= 0.6398 ZZ= 27.6214 Eigenvalues: 27.2583 27.6017 38.0989 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 -- -19.12212 -10.21753 -10.17525 -10.17503 -10.16775 Alpha occ. eigenvalues -- -10.16171 -10.16138 -10.16125 -10.15229 -10.14927 Alpha occ. eigenvalues -- -10.14428 -1.02275 -0.87568 -0.76058 -0.75459 Alpha occ. eigenvalues -- -0.73623 -0.67306 -0.66767 -0.63001 -0.60726 Alpha occ. eigenvalues -- -0.54168 -0.52070 -0.50649 -0.47757 -0.47072 Alpha occ. eigenvalues -- -0.44964 -0.43112 -0.41648 -0.40111 -0.39263 Alpha occ. eigenvalues -- -0.38905 -0.38584 -0.37463 -0.37243 -0.36140 Alpha occ. eigenvalues -- -0.34156 -0.33784 -0.32792 -0.31374 -0.30763 Alpha occ. eigenvalues -- -0.30072 -0.28225 -0.27133 Alpha virt. eigenvalues -- -0.00286 0.00614 0.01467 0.01587 0.02997 Alpha virt. eigenvalues -- 0.03615 0.04325 0.04508 0.04663 0.06674 Alpha virt. eigenvalues -- 0.06779 0.07014 0.07366 0.07538 0.08271 Alpha virt. eigenvalues -- 0.08912 0.09381 0.10544 0.11103 0.11481 Alpha virt. eigenvalues -- 0.11732 0.12453 0.12690 0.13308 0.13632 Alpha virt. eigenvalues -- 0.14471 0.14629 0.15251 0.15483 0.15905 Alpha virt. eigenvalues -- 0.16654 0.16877 0.17615 0.17781 0.18131 Alpha virt. eigenvalues -- 0.19117 0.19461 0.19636 0.20232 0.20438 Alpha virt. eigenvalues -- 0.21097 0.21705 0.21934 0.22665 0.22835 Alpha virt. eigenvalues -- 0.23352 0.23934 0.24525 0.25140 0.25226 Alpha virt. eigenvalues -- 0.25900 0.26319 0.26926 0.27137 0.27796 Alpha virt. eigenvalues -- 0.28339 0.28650 0.29358 0.29924 0.30251 Alpha virt. eigenvalues -- 0.30596 0.31696 0.32030 0.32521 0.33121 Alpha virt. eigenvalues -- 0.33455 0.34217 0.34649 0.36527 0.37031 Alpha virt. eigenvalues -- 0.38990 0.40560 0.40659 0.41548 0.43057 Alpha virt. eigenvalues -- 0.45499 0.46776 0.47440 0.47584 0.49832 Alpha virt. eigenvalues -- 0.49991 0.51062 0.51839 0.52223 0.52951 Alpha virt. eigenvalues -- 0.55282 0.55694 0.56079 0.56523 0.57859 Alpha virt. eigenvalues -- 0.58450 0.59082 0.59865 0.60094 0.61178 Alpha virt. eigenvalues -- 0.62042 0.62658 0.63885 0.64301 0.64950 Alpha virt. eigenvalues -- 0.65415 0.65940 0.66208 0.67092 0.67252 Alpha virt. eigenvalues -- 0.67552 0.68280 0.69029 0.69911 0.70328 Alpha virt. eigenvalues -- 0.71080 0.72013 0.72354 0.73736 0.73883 Alpha virt. eigenvalues -- 0.75285 0.76240 0.77015 0.77351 0.78401 Alpha virt. eigenvalues -- 0.79461 0.82810 0.83223 0.84332 0.87176 Alpha virt. eigenvalues -- 0.87790 0.88618 0.89645 0.92417 0.94987 Alpha virt. eigenvalues -- 0.96894 0.98492 1.02148 1.03190 1.05096 Alpha virt. eigenvalues -- 1.05269 1.07339 1.09471 1.10430 1.11657 Alpha virt. eigenvalues -- 1.12433 1.13877 1.14084 1.14770 1.17012 Alpha virt. eigenvalues -- 1.17430 1.19460 1.19815 1.20872 1.21703 Alpha virt. eigenvalues -- 1.23925 1.24817 1.25382 1.26115 1.26336 Alpha virt. eigenvalues -- 1.27558 1.29013 1.30189 1.30370 1.31713 Alpha virt. eigenvalues -- 1.33189 1.35138 1.36296 1.37066 1.37956 Alpha virt. eigenvalues -- 1.38479 1.40849 1.41869 1.42911 1.43953 Alpha virt. eigenvalues -- 1.44706 1.46559 1.46582 1.47441 1.49081 Alpha virt. eigenvalues -- 1.50414 1.50685 1.51548 1.53985 1.55764 Alpha virt. eigenvalues -- 1.57421 1.58509 1.60338 1.62625 1.65846 Alpha virt. eigenvalues -- 1.67499 1.69933 1.72197 1.76214 1.78159 Alpha virt. eigenvalues -- 1.79605 1.81822 1.84433 1.85712 1.87464 Alpha virt. eigenvalues -- 1.88607 1.89541 1.90141 1.91360 1.91884 Alpha virt. eigenvalues -- 1.92366 1.96472 1.97794 1.98105 2.01020 Alpha virt. eigenvalues -- 2.02242 2.05058 2.05257 2.08069 2.10809 Alpha virt. eigenvalues -- 2.12795 2.17191 2.19284 2.22664 2.24727 Alpha virt. eigenvalues -- 2.24947 2.26650 2.28003 2.29296 2.29748 Alpha virt. eigenvalues -- 2.31791 2.33602 2.34393 2.35831 2.36876 Alpha virt. eigenvalues -- 2.37811 2.38927 2.39682 2.41286 2.41949 Alpha virt. eigenvalues -- 2.43006 2.43192 2.45050 2.45798 2.47981 Alpha virt. eigenvalues -- 2.48872 2.49479 2.50723 2.51254 2.53645 Alpha virt. eigenvalues -- 2.54960 2.60649 2.65657 2.70118 2.72295 Alpha virt. eigenvalues -- 2.73420 2.75429 2.76988 2.79881 2.81308 Alpha virt. eigenvalues -- 2.83161 2.83808 2.86501 2.88617 2.89065 Alpha virt. eigenvalues -- 2.91220 2.91357 2.92696 2.94611 2.98376 Alpha virt. eigenvalues -- 2.99584 3.00849 3.03821 3.05005 3.08408 Alpha virt. eigenvalues -- 3.11346 3.14027 3.17006 3.18017 3.21887 Alpha virt. eigenvalues -- 3.23878 3.25426 3.29273 3.30125 3.30903 Alpha virt. eigenvalues -- 3.32064 3.38051 3.39245 3.41079 3.41463 Alpha virt. eigenvalues -- 3.45071 3.46636 3.50360 3.51603 3.54260 Alpha virt. eigenvalues -- 3.55190 3.57137 3.58332 3.60136 3.60688 Alpha virt. eigenvalues -- 3.62012 3.63447 3.64619 3.66904 3.67286 Alpha virt. eigenvalues -- 3.68645 3.69414 3.69993 3.71499 3.72492 Alpha virt. eigenvalues -- 3.73286 3.75352 3.75454 3.76464 3.77264 Alpha virt. eigenvalues -- 3.77924 3.79867 3.80994 3.81797 3.82845 Alpha virt. eigenvalues -- 3.87715 3.91068 3.92856 3.94136 3.98310 Alpha virt. eigenvalues -- 3.99666 4.01906 4.05362 4.09477 4.11088 Alpha virt. eigenvalues -- 4.13047 4.17395 4.17803 4.22837 4.24320 Alpha virt. eigenvalues -- 4.24957 4.26219 4.30729 4.31568 4.33030 Alpha virt. eigenvalues -- 4.35395 4.36983 4.37971 4.38830 4.42724 Alpha virt. eigenvalues -- 4.46349 4.50563 4.52285 4.57463 4.61434 Alpha virt. eigenvalues -- 4.64900 4.65125 4.74283 5.15912 5.52760 Alpha virt. eigenvalues -- 5.85445 6.94275 7.03192 7.08433 7.20108 Alpha virt. eigenvalues -- 7.38491 23.85172 23.88470 23.97012 23.99904 Alpha virt. eigenvalues -- 24.06003 24.07547 24.10335 24.13976 24.22054 Alpha virt. eigenvalues -- 24.28260 50.05547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.254344 -0.700104 0.439685 0.167778 -0.055432 -0.482150 2 C -0.700104 6.640322 -0.868013 0.112245 -0.028684 0.675597 3 C 0.439685 -0.868013 9.071319 -1.478140 0.353976 -0.189537 4 C 0.167778 0.112245 -1.478140 6.717519 -0.322119 0.140068 5 C -0.055432 -0.028684 0.353976 -0.322119 5.972453 -0.309196 6 C -0.482150 0.675597 -0.189537 0.140068 -0.309196 6.914538 7 C 0.019285 0.188464 -2.245219 0.999270 0.208056 -0.860536 8 C -0.253345 0.103379 0.159773 -0.224522 0.036028 0.219725 9 H -0.004850 -0.005777 -0.013220 0.004927 -0.000961 -0.041629 10 H -0.003913 0.005574 -0.040308 0.005931 -0.000988 0.040578 11 H 0.003221 0.002048 0.043903 -0.002955 0.004904 -0.029863 12 C 0.219075 -0.270000 0.496280 -0.206983 -0.105122 -0.114727 13 H 0.004814 0.000594 0.032593 -0.000330 0.002073 -0.020325 14 H 0.001638 0.001242 -0.029732 0.005747 -0.002493 0.030113 15 H 0.012458 -0.002326 -0.018091 -0.006167 -0.003638 -0.049022 16 H -0.024760 -0.006453 0.021210 0.006610 -0.031956 0.411978 17 H 0.035957 -0.022078 0.031824 -0.051026 0.401753 -0.047270 18 H -0.033600 0.017209 0.014178 -0.091740 0.498420 -0.074440 19 O -0.038267 0.073089 0.145003 0.005755 -0.004053 0.060226 20 H 0.003686 -0.008929 -0.140560 0.212398 -0.059059 -0.000604 21 H 0.021959 -0.063993 0.003912 0.434314 -0.082936 0.018462 22 C -0.055856 -0.176763 -0.259872 -0.295665 -0.107092 -0.152936 23 H -0.004339 0.030310 -0.012419 -0.027023 -0.002338 0.000586 24 H -0.001460 -0.015189 0.006935 -0.027269 -0.002418 -0.000765 25 H 0.005747 -0.030529 -0.039016 0.023152 0.001037 -0.003576 26 H -0.087816 0.510220 -0.096337 -0.045626 0.010135 0.035739 27 H -0.022671 0.407178 -0.037305 0.042848 -0.013618 0.028561 28 H 0.357545 0.033395 -0.052298 -0.021002 0.029869 -0.042310 29 H 0.510898 -0.113783 0.054416 0.006598 -0.013155 -0.091536 7 8 9 10 11 12 1 C 0.019285 -0.253345 -0.004850 -0.003913 0.003221 0.219075 2 C 0.188464 0.103379 -0.005777 0.005574 0.002048 -0.270000 3 C -2.245219 0.159773 -0.013220 -0.040308 0.043903 0.496280 4 C 0.999270 -0.224522 0.004927 0.005931 -0.002955 -0.206983 5 C 0.208056 0.036028 -0.000961 -0.000988 0.004904 -0.105122 6 C -0.860536 0.219725 -0.041629 0.040578 -0.029863 -0.114727 7 C 8.844139 -0.320379 0.007041 0.026744 -0.028719 -0.716636 8 C -0.320379 6.023911 0.407200 0.384239 0.394285 -0.527182 9 H 0.007041 0.407200 0.524591 -0.029895 -0.030713 0.043812 10 H 0.026744 0.384239 -0.029895 0.564393 -0.032282 -0.031964 11 H -0.028719 0.394285 -0.030713 -0.032282 0.578741 -0.021984 12 C -0.716636 -0.527182 0.043812 -0.031964 -0.021984 6.289309 13 H -0.022455 -0.026762 0.000269 -0.000133 0.002393 0.399775 14 H 0.016039 -0.025068 0.000220 0.001810 -0.000151 0.395118 15 H 0.024507 0.041054 -0.000532 0.000221 0.000161 0.377218 16 H -0.031135 -0.009911 0.000225 -0.000441 0.002577 0.002226 17 H -0.013431 0.001086 -0.004213 0.000293 0.000625 0.005689 18 H 0.022581 -0.002525 0.000249 0.000005 -0.000122 0.000196 19 O -0.106551 0.008740 -0.015984 0.001775 0.001847 -0.004795 20 H 0.048161 -0.002602 -0.000605 0.000004 -0.000086 -0.007626 21 H -0.023405 -0.011789 -0.000458 0.000066 0.000098 0.011539 22 C -0.226701 0.095678 0.008701 -0.014873 -0.004580 0.201991 23 H -0.028910 0.014038 0.000167 -0.000584 -0.000076 -0.005096 24 H 0.017311 -0.001029 -0.000038 -0.000084 0.000032 0.003836 25 H -0.035068 -0.003798 0.000123 0.000143 -0.000061 0.010658 26 H 0.018451 0.006293 0.000009 -0.000008 0.000028 -0.008114 27 H -0.012978 0.005813 0.000014 0.000054 0.000016 -0.017131 28 H 0.036957 0.004622 0.000032 -0.000003 0.000026 -0.004965 29 H 0.004690 0.004323 0.000011 0.000025 -0.000023 -0.007145 13 14 15 16 17 18 1 C 0.004814 0.001638 0.012458 -0.024760 0.035957 -0.033600 2 C 0.000594 0.001242 -0.002326 -0.006453 -0.022078 0.017209 3 C 0.032593 -0.029732 -0.018091 0.021210 0.031824 0.014178 4 C -0.000330 0.005747 -0.006167 0.006610 -0.051026 -0.091740 5 C 0.002073 -0.002493 -0.003638 -0.031956 0.401753 0.498420 6 C -0.020325 0.030113 -0.049022 0.411978 -0.047270 -0.074440 7 C -0.022455 0.016039 0.024507 -0.031135 -0.013431 0.022581 8 C -0.026762 -0.025068 0.041054 -0.009911 0.001086 -0.002525 9 H 0.000269 0.000220 -0.000532 0.000225 -0.004213 0.000249 10 H -0.000133 0.001810 0.000221 -0.000441 0.000293 0.000005 11 H 0.002393 -0.000151 0.000161 0.002577 0.000625 -0.000122 12 C 0.399775 0.395118 0.377218 0.002226 0.005689 0.000196 13 H 0.565300 -0.029972 -0.030918 0.002612 0.000064 -0.000021 14 H -0.029972 0.558702 -0.033303 -0.000364 -0.000004 0.000023 15 H -0.030918 -0.033303 0.564614 0.000138 0.000025 -0.000007 16 H 0.002612 -0.000364 0.000138 0.598243 -0.006168 -0.000839 17 H 0.000064 -0.000004 0.000025 -0.006168 0.592672 -0.044031 18 H -0.000021 0.000023 -0.000007 -0.000839 -0.044031 0.598913 19 O 0.000024 0.000056 0.000031 -0.001133 -0.011700 0.005555 20 H -0.000000 0.000001 0.000002 0.000010 0.002095 0.000881 21 H 0.000032 -0.000011 0.000013 -0.000233 0.006616 -0.013785 22 C -0.003409 -0.017407 0.011374 0.006369 0.005523 -0.000123 23 H -0.000068 0.000172 0.000013 -0.000007 0.000029 -0.000013 24 H 0.000039 -0.000053 -0.000045 0.000038 0.000014 -0.000015 25 H 0.000032 -0.000472 -0.000582 0.000002 0.000039 0.000014 26 H 0.000019 -0.000012 0.000027 -0.000122 -0.000055 -0.000353 27 H 0.000331 -0.000107 -0.004034 -0.000372 0.000211 -0.000035 28 H 0.000195 0.000338 -0.004008 -0.006253 -0.000655 0.000688 29 H -0.000076 -0.000006 0.000051 -0.000297 0.000606 0.003136 19 20 21 22 23 24 1 C -0.038267 0.003686 0.021959 -0.055856 -0.004339 -0.001460 2 C 0.073089 -0.008929 -0.063993 -0.176763 0.030310 -0.015189 3 C 0.145003 -0.140560 0.003912 -0.259872 -0.012419 0.006935 4 C 0.005755 0.212398 0.434314 -0.295665 -0.027023 -0.027269 5 C -0.004053 -0.059059 -0.082936 -0.107092 -0.002338 -0.002418 6 C 0.060226 -0.000604 0.018462 -0.152936 0.000586 -0.000765 7 C -0.106551 0.048161 -0.023405 -0.226701 -0.028910 0.017311 8 C 0.008740 -0.002602 -0.011789 0.095678 0.014038 -0.001029 9 H -0.015984 -0.000605 -0.000458 0.008701 0.000167 -0.000038 10 H 0.001775 0.000004 0.000066 -0.014873 -0.000584 -0.000084 11 H 0.001847 -0.000086 0.000098 -0.004580 -0.000076 0.000032 12 C -0.004795 -0.007626 0.011539 0.201991 -0.005096 0.003836 13 H 0.000024 -0.000000 0.000032 -0.003409 -0.000068 0.000039 14 H 0.000056 0.000001 -0.000011 -0.017407 0.000172 -0.000053 15 H 0.000031 0.000002 0.000013 0.011374 0.000013 -0.000045 16 H -0.001133 0.000010 -0.000233 0.006369 -0.000007 0.000038 17 H -0.011700 0.002095 0.006616 0.005523 0.000029 0.000014 18 H 0.005555 0.000881 -0.013785 -0.000123 -0.000013 -0.000015 19 O 8.293773 0.186559 -0.064530 -0.069752 -0.009186 0.001744 20 H 0.186559 0.528168 -0.011196 -0.021224 -0.000231 0.000150 21 H -0.064530 -0.011196 0.654013 0.051671 0.000000 0.001920 22 C -0.069752 -0.021224 0.051671 6.128314 0.425362 0.386872 23 H -0.009186 -0.000231 0.000000 0.425362 0.528287 -0.029937 24 H 0.001744 0.000150 0.001920 0.386872 -0.029937 0.566452 25 H 0.000248 0.000030 -0.000154 0.437256 -0.031935 -0.030999 26 H 0.001934 0.000064 0.004265 0.011552 -0.000395 0.002341 27 H -0.001095 0.000038 0.001503 -0.034628 0.000132 0.000128 28 H 0.000345 -0.000010 -0.000084 0.001790 0.000020 0.000015 29 H -0.000016 0.000013 -0.000914 0.000148 0.000027 -0.000021 25 26 27 28 29 1 C 0.005747 -0.087816 -0.022671 0.357545 0.510898 2 C -0.030529 0.510220 0.407178 0.033395 -0.113783 3 C -0.039016 -0.096337 -0.037305 -0.052298 0.054416 4 C 0.023152 -0.045626 0.042848 -0.021002 0.006598 5 C 0.001037 0.010135 -0.013618 0.029869 -0.013155 6 C -0.003576 0.035739 0.028561 -0.042310 -0.091536 7 C -0.035068 0.018451 -0.012978 0.036957 0.004690 8 C -0.003798 0.006293 0.005813 0.004622 0.004323 9 H 0.000123 0.000009 0.000014 0.000032 0.000011 10 H 0.000143 -0.000008 0.000054 -0.000003 0.000025 11 H -0.000061 0.000028 0.000016 0.000026 -0.000023 12 C 0.010658 -0.008114 -0.017131 -0.004965 -0.007145 13 H 0.000032 0.000019 0.000331 0.000195 -0.000076 14 H -0.000472 -0.000012 -0.000107 0.000338 -0.000006 15 H -0.000582 0.000027 -0.004034 -0.004008 0.000051 16 H 0.000002 -0.000122 -0.000372 -0.006253 -0.000297 17 H 0.000039 -0.000055 0.000211 -0.000655 0.000606 18 H 0.000014 -0.000353 -0.000035 0.000688 0.003136 19 O 0.000248 0.001934 -0.001095 0.000345 -0.000016 20 H 0.000030 0.000064 0.000038 -0.000010 0.000013 21 H -0.000154 0.004265 0.001503 -0.000084 -0.000914 22 C 0.437256 0.011552 -0.034628 0.001790 0.000148 23 H -0.031935 -0.000395 0.000132 0.000020 0.000027 24 H -0.030999 0.002341 0.000128 0.000015 -0.000021 25 H 0.572510 0.000228 0.003238 -0.000027 -0.000027 26 H 0.000228 0.597944 -0.043833 0.006302 -0.013481 27 H 0.003238 -0.043833 0.607834 -0.019540 0.006032 28 H -0.000027 0.006302 -0.019540 0.622878 -0.045400 29 H -0.000027 -0.013481 0.006032 -0.045400 0.601731 Mulliken charges: 1 1 C -0.289528 2 C -0.488244 3 C 0.645059 4 C -0.084590 5 C -0.373444 6 C -0.065744 7 C 0.190427 8 C -0.501274 9 H 0.151283 10 H 0.123622 11 H 0.116710 12 C -0.407253 13 H 0.123310 14 H 0.127936 15 H 0.120767 16 H 0.068204 17 H 0.115510 18 H 0.099603 19 O -0.459640 20 H 0.270473 21 H 0.063106 22 C -0.331722 23 H 0.153414 24 H 0.121495 25 H 0.121787 26 H 0.090604 27 H 0.103415 28 H 0.101539 29 H 0.093174 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.094815 2 C -0.294225 3 C 0.645059 4 C -0.021484 5 C -0.158331 6 C 0.002460 7 C 0.190427 8 C -0.109659 12 C -0.035240 19 O -0.189167 22 C 0.064974 Electronic spatial extent (au): = 1531.8222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0656 Y= 1.4552 Z= -0.0697 Tot= 1.4584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.8839 YY= -71.2689 ZZ= -71.3995 XY= 4.2829 XZ= -0.8040 YZ= -0.3672 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6335 YY= -0.7514 ZZ= -0.8821 XY= 4.2829 XZ= -0.8040 YZ= -0.3672 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7355 YYY= 0.8812 ZZZ= -2.4374 XYY= 5.9483 XXY= 12.3793 XXZ= -4.8921 XZZ= 3.3717 YZZ= 1.3538 YYZ= 1.0178 XYZ= 0.0345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -748.3488 YYYY= -688.4500 ZZZZ= -609.1157 XXXY= 30.9200 XXXZ= -23.3817 YYYX= 1.7101 YYYZ= -1.5143 ZZZX= 1.9520 ZZZY= -0.0296 XXYY= -257.6166 XXZZ= -232.3418 YYZZ= -223.7632 XXYZ= -2.6045 YYXZ= -0.1121 ZZXY= 4.0427 N-N= 7.163269716821D+02 E-N=-2.518688432982D+03 KE= 4.650912547553D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C10H18O1\ESSELMAN\31-May- 2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C10H18O isoborneol\\0,1\C\C,1,1.55 7623122\C,2,1.554937156,1,104.2657315\C,3,1.553510185,2,104.0520275,1, 71.88309753,0\C,4,1.557606064,3,103.3346353,2,-73.19606315,0\C,1,1.543 827303,2,102.5389374,3,-0.3283954,0\C,3,1.576101202,4,103.0419902,5,32 .17023996,0\C,7,1.53744957,3,115.2776427,4,65.54111286,0\H,8,1.0860734 26,7,113.7571195,3,-49.13138825,0\H,8,1.093296854,7,110.2997472,3,71.1 7202475,0\H,8,1.094412951,7,109.760422,3,-171.0264956,0\C,7,1.53811839 ,3,114.1272517,4,-170.6564537,0\H,12,1.093800001,7,109.8527576,3,172.2 449247,0\H,12,1.093053516,7,110.4705676,3,-69.90489,0\H,12,1.088818728 ,7,114.2333601,3,51.4431282,0\H,6,1.091782837,1,114.1074978,2,161.8100 84,0\H,5,1.090885465,6,111.8821843,1,-172.0485697,0\H,5,1.092570453,6, 112.0148334,1,-51.14335169,0\O,4,1.433803446,5,113.5472721,6,123.48531 38,0\H,19,0.962948288,4,108.3008926,5,72.71970601,0\H,4,1.095265047,5, 111.5680948,6,-114.3189303,0\C,3,1.519109187,4,114.4540715,5,161.74362 54,0\H,22,1.090232015,3,111.62205,4,-59.55578627,0\H,22,1.094054098,3, 110.81213,4,59.98851232,0\H,22,1.09316489,3,110.8596437,4,179.2536289, 0\H,2,1.092418598,1,112.6688241,6,120.4673517,0\H,2,1.091033463,1,111. 6293777,6,-119.5662573,0\H,1,1.090879057,2,111.6067412,3,119.5149462,0 \H,1,1.091933653,2,112.5914018,3,-120.2938146,0\\Version=ES64L-G16RevC .01\State=1-A\HF=-467.2600891\RMSD=2.376e-09\Dipole=-0.2982621,0.39350 5,-0.2922241\Quadrupole=-1.7903321,3.6139206,-1.8235885,0.7087222,-1.1 594548,-0.1940721\PG=C01 [X(C10H18O1)]\\@ The archive entry for this job was punched. "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 36 minutes 56.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 26.8 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sat May 31 09:30:25 2025.