Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672900/Gau-24968.inp" -scrdir="/scratch/webmo-13362/672900/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24969. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------------------------------------- C10H18O UW-Bootcamp 4-tertbutylcyclohexanone -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 O 5 B8 6 A7 1 D6 0 H 4 B9 3 A8 2 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 H 3 B12 2 A11 1 D10 0 H 2 B13 1 A12 6 D11 0 C 2 B14 1 A13 6 D12 0 C 15 B15 2 A14 1 D13 0 H 16 B16 15 A15 2 D14 0 H 16 B17 15 A16 2 D15 0 H 16 B18 15 A17 2 D16 0 C 15 B19 2 A18 1 D17 0 H 20 B20 15 A19 2 D18 0 H 20 B21 15 A20 2 D19 0 H 20 B22 15 A21 2 D20 0 C 15 B23 2 A22 1 D21 0 H 24 B24 15 A23 2 D22 0 H 24 B25 15 A24 2 D23 0 H 24 B26 15 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.54061 B2 1.54061 B3 1.54035 B4 1.51577 B5 1.54035 B6 1.09061 B7 1.09783 B8 1.21174 B9 1.09783 B10 1.09061 B11 1.09483 B12 1.09066 B13 1.10003 B14 1.56718 B15 1.5397 B16 1.09207 B17 1.09323 B18 1.09207 B19 1.54181 B20 1.09112 B21 1.09405 B22 1.0929 B23 1.54181 B24 1.0929 B25 1.09405 B26 1.09112 B27 1.09483 B28 1.09066 A1 108.61656 A2 112.36211 A3 112.24175 A4 112.36211 A5 111.81661 A6 109.07935 A7 122.57217 A8 109.07935 A9 111.81661 A10 109.61433 A11 111.08403 A12 106.97648 A13 114.20005 A14 112.39334 A15 111.98431 A16 110.03395 A17 111.98431 A18 109.70843 A19 112.39324 A20 111.26125 A21 110.19666 A22 109.70843 A23 110.19666 A24 111.26125 A25 112.39324 A26 109.61433 A27 111.08403 D1 57.23092 D2 -52.81634 D3 -57.23092 D4 175.25554 D5 -65.88315 D6 132.23786 D7 65.88315 D8 -175.25554 D9 -63.68004 D10 178.80331 D11 57.91812 D12 174.04113 D13 62.92582 D14 60.77067 D15 180. D16 -60.77067 D17 -175.94172 D18 -67.46338 D19 53.81211 D20 173.06104 D21 -58.20664 D22 -173.06104 D23 -53.81211 D24 67.46338 D25 63.68004 D26 -178.80331 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 1.540606 3 6 0 1.459996 0.000000 2.032419 4 6 0 2.261508 1.197813 1.488822 5 6 0 2.172703 1.310236 -0.020163 6 6 0 0.771023 1.197813 -0.586039 7 1 0 0.836536 1.144864 -1.673393 8 1 0 0.241684 2.125039 -0.330518 9 8 0 3.147759 1.474493 -0.720598 10 1 0 1.850374 2.125039 1.908894 11 1 0 3.312881 1.144864 1.773857 12 1 0 1.954261 -0.924391 1.716407 13 1 0 1.507022 0.021253 3.121855 14 1 0 -0.447112 0.952360 1.861791 15 6 0 -0.894303 -1.115157 2.183032 16 6 0 -0.406313 -2.532784 1.832483 17 1 0 0.608609 -2.716221 2.191513 18 1 0 -1.055640 -3.278412 2.298929 19 1 0 -0.422560 -2.716221 0.756051 20 6 0 -0.899834 -0.957859 3.716786 21 1 0 0.074563 -1.169470 4.159859 22 1 0 -1.192412 0.054539 4.010711 23 1 0 -1.615729 -1.651638 4.164654 24 6 0 -2.349571 -0.957859 1.698648 25 1 0 -3.002541 -1.651638 2.234111 26 1 0 -2.721517 0.054539 1.882088 27 1 0 -2.458401 -1.169470 0.633792 28 1 0 0.457263 -0.924391 -0.367522 29 1 0 -1.017420 0.021253 -0.392350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540606 0.000000 3 C 2.502462 1.540606 0.000000 4 C 2.960703 2.559659 1.540349 0.000000 5 C 2.537274 2.978818 2.537274 1.515771 0.000000 6 C 1.540349 2.559659 2.960703 2.554720 1.515771 7 H 2.193342 3.512876 3.928417 3.468855 2.132102 8 H 2.164126 2.841709 3.403461 2.872183 2.118740 9 O 3.549898 4.146753 3.549898 2.396567 1.211744 10 H 3.403461 2.841709 2.164126 1.097834 2.118740 11 H 3.928417 3.512876 2.193342 1.090612 2.132102 12 H 2.760378 2.168995 1.094834 2.156373 2.838476 13 H 3.466633 2.184471 1.090658 2.149497 3.460764 14 H 2.138496 1.100027 2.138496 2.745173 3.245498 15 C 2.609403 1.567184 2.609403 3.973777 4.488110 16 C 3.152471 2.581719 3.152471 4.599208 4.985219 17 H 3.542738 2.858661 2.850970 4.306450 4.852860 18 H 4.140947 3.526672 4.140947 5.629949 6.070920 19 H 2.850970 2.858661 3.542738 4.802170 4.852860 20 C 3.942296 2.542234 3.053422 4.427734 5.343176 21 H 4.321765 2.869443 2.795190 4.185832 5.293743 22 H 4.184570 2.743399 3.309363 4.426801 5.398956 23 H 4.762649 3.496300 4.090772 5.505670 6.374763 24 C 3.053422 2.542234 3.942296 5.094408 5.343176 25 H 4.090772 3.496300 4.762649 6.032001 6.374763 26 H 3.309363 2.743399 4.184570 5.127599 5.398956 27 H 2.795190 2.869443 4.321765 5.349078 5.293743 28 H 1.094834 2.168995 2.760378 3.347396 2.838476 29 H 1.090658 2.184471 3.466633 3.959099 3.460764 6 7 8 9 10 6 C 0.000000 7 H 1.090612 0.000000 8 H 1.097834 1.765759 0.000000 9 O 2.396567 2.521552 3.003439 0.000000 10 H 2.872183 3.849855 2.757326 3.003439 0.000000 11 H 3.468855 4.244504 3.849855 2.521552 1.765759 12 H 3.347396 4.125757 4.052388 3.621889 3.057265 13 H 3.959099 4.970559 4.236257 4.423615 2.452566 14 H 2.745173 3.765945 2.579891 4.456956 2.579891 15 C 3.973777 4.793278 4.255264 5.610314 4.255264 16 C 4.599208 5.230767 5.176271 5.933626 5.176271 17 H 4.802170 5.467854 5.471112 5.699979 5.005962 18 H 5.629949 6.238994 6.147709 7.026821 6.147709 19 H 4.306450 4.732389 5.005962 5.699979 5.471112 20 C 5.094408 6.040733 5.214211 6.479948 4.509587 21 H 5.349078 6.321675 5.571822 6.344599 4.367395 22 H 5.127599 6.133065 5.018951 6.575610 4.238296 23 H 6.032001 6.922197 6.157909 7.505278 5.600501 24 C 4.427734 5.093465 4.509587 6.479948 5.214211 25 H 5.505670 6.150409 5.600501 7.505278 6.157909 26 H 4.426801 5.146843 4.238296 6.575610 5.018951 27 H 4.185832 4.640673 4.367395 6.344599 5.571822 28 H 2.156373 2.476078 3.057265 3.621889 4.052388 29 H 2.149497 2.518080 2.452566 4.423615 4.236257 11 12 13 14 15 11 H 0.000000 12 H 2.476078 0.000000 13 H 2.518080 1.752013 0.000000 14 H 3.765945 3.051217 2.504668 0.000000 15 C 4.793278 2.892827 2.817655 2.139580 0.000000 16 C 5.230767 2.858795 3.441865 3.485506 1.539703 17 H 4.732389 2.290668 3.027614 3.831677 2.195956 18 H 6.238994 3.865262 4.258196 4.296607 2.172357 19 H 5.467854 3.127654 4.100498 3.831677 2.195956 20 C 5.093465 3.485469 2.665625 2.700908 1.541809 21 H 4.640673 3.092537 2.132419 3.171029 2.202157 22 H 5.146843 4.015432 2.842203 2.445284 2.190313 23 H 6.150409 4.389491 3.692908 3.667376 2.176026 24 C 6.040733 4.303999 4.225812 2.700908 1.541809 25 H 6.922197 5.036546 4.891096 3.667376 2.176026 26 H 6.133065 4.780027 4.406663 2.445284 2.190313 27 H 6.321675 4.550132 4.830409 3.171029 2.202157 28 H 4.125757 2.565884 3.764570 3.051217 2.892827 29 H 4.970559 3.764570 4.326944 2.504668 2.817655 16 17 18 19 20 16 C 0.000000 17 H 1.092070 0.000000 18 H 1.093234 1.759921 0.000000 19 H 1.092070 1.767444 1.759921 0.000000 20 C 2.504905 2.773751 2.723887 3.476432 0.000000 21 H 2.739808 2.559694 3.031181 3.771668 1.091120 22 H 3.472301 3.772304 3.749329 4.343109 1.094050 23 H 2.770943 3.158212 2.537917 3.765044 1.092895 24 C 2.504905 3.476432 2.723887 2.773751 2.484878 25 H 2.770943 3.765044 2.537917 3.158212 2.664777 26 H 3.472301 4.343109 3.749329 3.772304 2.776617 27 H 2.739808 3.771668 3.031181 2.559694 3.461035 28 H 2.858795 3.127654 3.865262 2.290668 4.303999 29 H 3.441865 4.100498 4.258196 3.027614 4.225812 21 22 23 24 25 21 H 0.000000 22 H 1.767957 0.000000 23 H 1.757725 1.764635 0.000000 24 C 3.461035 2.776617 2.664777 0.000000 25 H 3.661907 3.056782 2.377024 1.092895 0.000000 26 H 3.808478 2.620916 3.056782 1.094050 1.764635 27 H 4.341550 3.808478 3.661907 1.091120 1.757725 28 H 4.550132 4.780027 5.036546 3.485469 4.389491 29 H 4.830409 4.406663 4.891096 2.665625 3.692908 26 27 28 29 26 H 0.000000 27 H 1.767957 0.000000 28 H 4.015432 3.092537 0.000000 29 H 2.842203 2.132419 1.752013 0.000000 Stoichiometry C10H18O Framework group CS[SG(C4H2O),X(C6H16)] Deg. of freedom 44 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253933 -0.323483 1.251231 2 6 0 -0.445117 0.241511 -0.000000 3 6 0 0.253933 -0.323483 -1.251231 4 6 0 0.253933 -1.863610 -1.277360 5 6 0 0.811873 -2.459106 0.000000 6 6 0 0.253933 -1.863610 1.277360 7 1 0 0.821984 -2.254646 2.122252 8 1 0 -0.779214 -2.220800 1.378663 9 8 0 1.642341 -3.341516 0.000000 10 1 0 -0.779214 -2.220800 -1.378663 11 1 0 0.821984 -2.254646 -2.122252 12 1 0 1.290591 0.027224 -1.282942 13 1 0 -0.224054 0.035514 -2.163472 14 1 0 -1.471919 -0.153124 -0.000000 15 6 0 -0.600529 1.800970 -0.000000 16 6 0 0.757880 2.525821 -0.000000 17 1 0 1.351355 2.282017 -0.883722 18 1 0 0.604776 3.608281 -0.000000 19 1 0 1.351355 2.282017 0.883722 20 6 0 -1.398839 2.243938 -1.242439 21 1 0 -0.851387 2.073555 -2.170775 22 1 0 -2.353400 1.713719 -1.310458 23 1 0 -1.618153 3.313243 -1.188512 24 6 0 -1.398839 2.243938 1.242439 25 1 0 -1.618153 3.313243 1.188512 26 1 0 -2.353400 1.713719 1.310458 27 1 0 -0.851387 2.073555 2.170775 28 1 0 1.290591 0.027224 1.282942 29 1 0 -0.224054 0.035514 2.163472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2066537 0.6331938 0.5724951 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 250 symmetry adapted cartesian basis functions of A' symmetry. There are 177 symmetry adapted cartesian basis functions of A" symmetry. There are 234 symmetry adapted basis functions of A' symmetry. There are 171 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 661.7246350173 Hartrees. NAtoms= 29 NActive= 29 NUniq= 18 SFac= 2.60D+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= 4.06D-06 NBF= 234 171 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 234 171 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. Initial guess 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 of the initial guess is 1-A'. 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) = -467.282333985 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 405 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 0.12357491D+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= 2.84D+01 1.39D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.19D-13 3.33D-08 XBig12= 1.13D-01 2.09D-01. 3 vectors produced by pass 2 Test12= 5.19D-13 3.33D-08 XBig12= 7.66D-04 8.20D-03. 3 vectors produced by pass 3 Test12= 5.19D-13 3.33D-08 XBig12= 1.68D-06 3.46D-04. 3 vectors produced by pass 4 Test12= 5.19D-13 3.33D-08 XBig12= 6.54D-09 2.26D-05. 3 vectors produced by pass 5 Test12= 5.19D-13 3.33D-08 XBig12= 1.82D-11 9.76D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 151.1193 Anisotropy = 23.6995 XX= 140.1362 YX= -3.4303 ZX= 11.0145 XY= -0.1926 YY= 152.3559 ZY= -9.8874 XZ= 6.8127 YZ= -2.2593 ZZ= 160.8659 Eigenvalues: 136.8185 149.6206 166.9190 2 C Isotropic = 130.4618 Anisotropy = 30.9083 XX= 131.9081 YX= 11.2165 ZX= 0.0000 XY= 5.5227 YY= 147.4112 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 112.0662 Eigenvalues: 112.0662 128.2519 151.0674 3 C Isotropic = 151.1193 Anisotropy = 23.6995 XX= 140.1362 YX= -3.4303 ZX= -11.0145 XY= -0.1926 YY= 152.3559 ZY= 9.8874 XZ= -6.8127 YZ= 2.2593 ZZ= 160.8659 Eigenvalues: 136.8185 149.6206 166.9190 4 C Isotropic = 138.0009 Anisotropy = 32.9942 XX= 123.3972 YX= -3.4582 ZX= 6.5976 XY= 0.5448 YY= 133.9157 ZY= -10.2089 XZ= 1.7788 YZ= -6.6153 ZZ= 156.6897 Eigenvalues: 122.8595 131.1461 159.9970 5 C Isotropic = -33.8706 Anisotropy = 203.6069 XX= 5.1473 YX= 101.9917 ZX= 0.0000 XY= 90.2378 YY= 6.3542 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -113.1131 Eigenvalues: -113.1131 -90.3659 101.8674 6 C Isotropic = 138.0009 Anisotropy = 32.9942 XX= 123.3972 YX= -3.4582 ZX= -6.5976 XY= 0.5448 YY= 133.9157 ZY= 10.2089 XZ= -1.7788 YZ= 6.6153 ZZ= 156.6897 Eigenvalues: 122.8595 131.1461 159.9970 7 H Isotropic = 29.6327 Anisotropy = 7.6637 XX= 26.9980 YX= -2.1301 ZX= 0.9702 XY= -2.1824 YY= 31.2163 ZY= -1.4498 XZ= 3.1331 YZ= -3.8202 ZZ= 30.6838 Eigenvalues: 25.8528 28.3036 34.7418 8 H Isotropic = 29.7034 Anisotropy = 6.7920 XX= 29.0895 YX= 1.1621 ZX= -0.7953 XY= 3.4317 YY= 31.4728 ZY= -2.8415 XZ= -1.9611 YZ= -1.9959 ZZ= 28.5479 Eigenvalues: 27.1758 27.7030 34.2314 9 O Isotropic = -316.7614 Anisotropy = 935.9718 XX= -259.4398 YX= 599.0474 ZX= 0.0000 XY= 574.7251 YY= -300.6151 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= -390.2294 Eigenvalues: -867.2747 -390.2294 307.2198 10 H Isotropic = 29.7034 Anisotropy = 6.7920 XX= 29.0895 YX= 1.1621 ZX= 0.7953 XY= 3.4317 YY= 31.4728 ZY= 2.8415 XZ= 1.9611 YZ= 1.9959 ZZ= 28.5479 Eigenvalues: 27.1758 27.7030 34.2314 11 H Isotropic = 29.6327 Anisotropy = 7.6637 XX= 26.9980 YX= -2.1301 ZX= -0.9702 XY= -2.1824 YY= 31.2163 ZY= 1.4498 XZ= -3.1331 YZ= 3.8202 ZZ= 30.6838 Eigenvalues: 25.8528 28.3036 34.7418 12 H Isotropic = 30.5548 Anisotropy = 5.1604 XX= 31.8288 YX= 1.0534 ZX= -3.5232 XY= 0.8536 YY= 31.9574 ZY= 1.0819 XZ= -3.5547 YZ= 0.5599 ZZ= 27.8782 Eigenvalues: 25.5777 32.0916 33.9951 13 H Isotropic = 29.8897 Anisotropy = 6.2524 XX= 24.7159 YX= -2.3527 ZX= 0.4731 XY= -3.0830 YY= 31.1926 ZY= 0.5902 XZ= 2.0010 YZ= -0.9234 ZZ= 33.7605 Eigenvalues: 23.6058 32.0053 34.0579 14 H Isotropic = 30.5089 Anisotropy = 3.7077 XX= 32.1553 YX= 1.1064 ZX= -0.0000 XY= 1.1941 YY= 31.3778 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 27.9937 Eigenvalues: 27.9937 30.5524 32.9807 15 C Isotropic = 144.1206 Anisotropy = 11.5955 XX= 142.1977 YX= -1.4218 ZX= -0.0000 XY= -5.2282 YY= 150.7057 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 139.4584 Eigenvalues: 139.4584 141.0525 151.8510 16 C Isotropic = 160.7626 Anisotropy = 37.4418 XX= 180.5523 YX= 10.3221 ZX= 0.0000 XY= 16.5383 YY= 150.8456 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 150.8898 Eigenvalues: 145.6742 150.8898 185.7238 17 H Isotropic = 31.1255 Anisotropy = 8.0651 XX= 33.1251 YX= 1.2563 ZX= -5.0009 XY= 1.9177 YY= 30.0350 ZY= -0.1928 XZ= -3.7491 YZ= 0.5432 ZZ= 30.2164 Eigenvalues: 26.7008 30.1734 36.5022 18 H Isotropic = 31.3082 Anisotropy = 8.9102 XX= 29.7837 YX= 2.9165 ZX= 0.0000 XY= 1.9062 YY= 36.4695 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.6716 Eigenvalues: 27.6716 29.0048 37.2484 19 H Isotropic = 31.1255 Anisotropy = 8.0651 XX= 33.1251 YX= 1.2563 ZX= 5.0009 XY= 1.9177 YY= 30.0350 ZY= 0.1928 XZ= 3.7491 YZ= -0.5432 ZZ= 30.2164 Eigenvalues: 26.7008 30.1734 36.5022 20 C Isotropic = 152.0862 Anisotropy = 46.6362 XX= 150.8864 YX= -1.6828 ZX= 23.6203 XY= -5.5349 YY= 141.7141 ZY= -10.3231 XZ= 21.8731 YZ= -8.5522 ZZ= 163.6580 Eigenvalues: 132.5421 140.5395 183.1770 21 H Isotropic = 30.6618 Anisotropy = 7.6142 XX= 27.2690 YX= -1.5011 ZX= 0.4621 XY= -1.7854 YY= 29.1055 ZY= -1.2412 XZ= -0.9341 YZ= -0.5940 ZZ= 35.6110 Eigenvalues: 26.2565 29.9910 35.7379 22 H Isotropic = 31.1275 Anisotropy = 8.5778 XX= 34.8402 YX= 1.0751 ZX= 3.1007 XY= 0.0012 YY= 28.7910 ZY= -0.0888 XZ= 4.3436 YZ= 0.5288 ZZ= 29.7515 Eigenvalues: 27.7838 28.7527 36.8461 23 H Isotropic = 31.1243 Anisotropy = 8.7972 XX= 29.1850 YX= -3.0871 ZX= 1.4989 XY= -2.9054 YY= 34.4399 ZY= -1.8703 XZ= 1.8057 YZ= -3.0708 ZZ= 29.7479 Eigenvalues: 27.6107 28.7730 36.9891 24 C Isotropic = 152.0862 Anisotropy = 46.6362 XX= 150.8864 YX= -1.6828 ZX= -23.6203 XY= -5.5349 YY= 141.7141 ZY= 10.3231 XZ= -21.8731 YZ= 8.5522 ZZ= 163.6580 Eigenvalues: 132.5421 140.5395 183.1770 25 H Isotropic = 31.1243 Anisotropy = 8.7972 XX= 29.1850 YX= -3.0871 ZX= -1.4989 XY= -2.9054 YY= 34.4399 ZY= 1.8703 XZ= -1.8057 YZ= 3.0708 ZZ= 29.7479 Eigenvalues: 27.6107 28.7730 36.9891 26 H Isotropic = 31.1275 Anisotropy = 8.5778 XX= 34.8402 YX= 1.0751 ZX= -3.1007 XY= 0.0012 YY= 28.7910 ZY= 0.0888 XZ= -4.3436 YZ= -0.5288 ZZ= 29.7515 Eigenvalues: 27.7838 28.7527 36.8461 27 H Isotropic = 30.6618 Anisotropy = 7.6142 XX= 27.2690 YX= -1.5011 ZX= -0.4621 XY= -1.7854 YY= 29.1055 ZY= 1.2412 XZ= 0.9341 YZ= 0.5940 ZZ= 35.6110 Eigenvalues: 26.2565 29.9910 35.7379 28 H Isotropic = 30.5548 Anisotropy = 5.1604 XX= 31.8288 YX= 1.0534 ZX= 3.5232 XY= 0.8536 YY= 31.9574 ZY= -1.0819 XZ= 3.5547 YZ= -0.5599 ZZ= 27.8782 Eigenvalues: 25.5777 32.0916 33.9951 29 H Isotropic = 29.8897 Anisotropy = 6.2524 XX= 24.7159 YX= -2.3527 ZX= -0.4731 XY= -3.0830 YY= 31.1926 ZY= -0.5902 XZ= -2.0010 YZ= 0.9234 ZZ= 33.7605 Eigenvalues: 23.6058 32.0053 34.0579 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 -- -19.11230 -10.25673 -10.19210 -10.18365 -10.17841 Alpha occ. eigenvalues -- -10.17841 -10.17814 -10.17811 -10.16269 -10.16268 Alpha occ. eigenvalues -- -10.16238 -1.04488 -0.85484 -0.80995 -0.76282 Alpha occ. eigenvalues -- -0.72307 -0.69459 -0.69376 -0.63297 -0.61166 Alpha occ. eigenvalues -- -0.54585 -0.53619 -0.48535 -0.46755 -0.46011 Alpha occ. eigenvalues -- -0.45584 -0.45070 -0.43944 -0.42974 -0.42433 Alpha occ. eigenvalues -- -0.40074 -0.39377 -0.38478 -0.38299 -0.37434 Alpha occ. eigenvalues -- -0.36091 -0.35749 -0.35226 -0.34526 -0.32496 Alpha occ. eigenvalues -- -0.31565 -0.31424 -0.24685 Alpha virt. eigenvalues -- -0.02983 -0.00274 0.01098 0.01121 0.01394 Alpha virt. eigenvalues -- 0.02980 0.03644 0.03725 0.04024 0.04348 Alpha virt. eigenvalues -- 0.05787 0.06457 0.06710 0.06965 0.07248 Alpha virt. eigenvalues -- 0.07610 0.08043 0.08549 0.09925 0.10106 Alpha virt. eigenvalues -- 0.10830 0.11057 0.11803 0.11808 0.12912 Alpha virt. eigenvalues -- 0.13106 0.13360 0.13808 0.14148 0.15297 Alpha virt. eigenvalues -- 0.15770 0.16415 0.16604 0.17033 0.17043 Alpha virt. eigenvalues -- 0.18299 0.18481 0.18483 0.19156 0.19525 Alpha virt. eigenvalues -- 0.20215 0.20662 0.20798 0.21406 0.22135 Alpha virt. eigenvalues -- 0.22327 0.22747 0.23418 0.23534 0.23754 Alpha virt. eigenvalues -- 0.24340 0.24540 0.25615 0.25826 0.26412 Alpha virt. eigenvalues -- 0.26444 0.27761 0.28003 0.28590 0.28824 Alpha virt. eigenvalues -- 0.29502 0.30537 0.31069 0.31168 0.31953 Alpha virt. eigenvalues -- 0.32390 0.32852 0.34197 0.35037 0.35877 Alpha virt. eigenvalues -- 0.36197 0.38428 0.40953 0.41034 0.41363 Alpha virt. eigenvalues -- 0.42962 0.43403 0.44841 0.45191 0.45426 Alpha virt. eigenvalues -- 0.46782 0.49437 0.49765 0.50203 0.50625 Alpha virt. eigenvalues -- 0.50678 0.52928 0.53396 0.54338 0.55179 Alpha virt. eigenvalues -- 0.55777 0.57489 0.58852 0.59065 0.60459 Alpha virt. eigenvalues -- 0.61157 0.61212 0.62370 0.62553 0.63568 Alpha virt. eigenvalues -- 0.63718 0.64393 0.64827 0.65182 0.65744 Alpha virt. eigenvalues -- 0.65869 0.67110 0.67385 0.68312 0.68954 Alpha virt. eigenvalues -- 0.70390 0.71080 0.72340 0.73462 0.73886 Alpha virt. eigenvalues -- 0.74499 0.74629 0.75403 0.75500 0.75808 Alpha virt. eigenvalues -- 0.76786 0.77405 0.80349 0.80663 0.80980 Alpha virt. eigenvalues -- 0.83557 0.84596 0.86387 0.88154 0.88875 Alpha virt. eigenvalues -- 0.90915 0.91750 0.93845 0.94128 0.97522 Alpha virt. eigenvalues -- 0.99648 1.00600 1.00603 1.03934 1.04708 Alpha virt. eigenvalues -- 1.06263 1.07793 1.08055 1.10004 1.11598 Alpha virt. eigenvalues -- 1.11870 1.13061 1.14131 1.15657 1.16730 Alpha virt. eigenvalues -- 1.17424 1.19854 1.20148 1.21045 1.22861 Alpha virt. eigenvalues -- 1.23266 1.24450 1.24771 1.25726 1.28119 Alpha virt. eigenvalues -- 1.28448 1.29789 1.30335 1.30707 1.32992 Alpha virt. eigenvalues -- 1.34071 1.34406 1.36185 1.36907 1.37648 Alpha virt. eigenvalues -- 1.39580 1.40744 1.41800 1.44495 1.45056 Alpha virt. eigenvalues -- 1.48022 1.48052 1.48679 1.49783 1.50314 Alpha virt. eigenvalues -- 1.53074 1.53270 1.57145 1.58872 1.60247 Alpha virt. eigenvalues -- 1.61853 1.64146 1.66608 1.71536 1.74665 Alpha virt. eigenvalues -- 1.76507 1.78792 1.79850 1.82343 1.82932 Alpha virt. eigenvalues -- 1.83954 1.86446 1.88431 1.89898 1.90247 Alpha virt. eigenvalues -- 1.92055 1.92113 1.97627 1.99695 2.00292 Alpha virt. eigenvalues -- 2.01048 2.03675 2.07210 2.07232 2.07971 Alpha virt. eigenvalues -- 2.15230 2.18701 2.19563 2.22017 2.22380 Alpha virt. eigenvalues -- 2.22654 2.24317 2.27043 2.28942 2.29542 Alpha virt. eigenvalues -- 2.30870 2.31712 2.32484 2.33639 2.34817 Alpha virt. eigenvalues -- 2.35942 2.36034 2.37573 2.38689 2.39893 Alpha virt. eigenvalues -- 2.40734 2.41036 2.42908 2.43284 2.44682 Alpha virt. eigenvalues -- 2.47747 2.48060 2.50415 2.51386 2.55111 Alpha virt. eigenvalues -- 2.55512 2.57302 2.57658 2.60138 2.65909 Alpha virt. eigenvalues -- 2.69300 2.72174 2.72912 2.74538 2.75104 Alpha virt. eigenvalues -- 2.76426 2.77738 2.78152 2.80921 2.82302 Alpha virt. eigenvalues -- 2.83536 2.85732 2.90539 2.90874 2.94745 Alpha virt. eigenvalues -- 2.95765 2.96019 2.98265 2.98583 3.01469 Alpha virt. eigenvalues -- 3.04754 3.08227 3.13178 3.18846 3.20119 Alpha virt. eigenvalues -- 3.22016 3.22675 3.25865 3.26119 3.28286 Alpha virt. eigenvalues -- 3.30797 3.31565 3.32799 3.32901 3.34343 Alpha virt. eigenvalues -- 3.34673 3.38725 3.41000 3.41344 3.43876 Alpha virt. eigenvalues -- 3.44102 3.48563 3.49082 3.49515 3.53579 Alpha virt. eigenvalues -- 3.53753 3.56834 3.58631 3.59008 3.61305 Alpha virt. eigenvalues -- 3.61691 3.64240 3.64642 3.65280 3.66497 Alpha virt. eigenvalues -- 3.66937 3.67898 3.69896 3.70502 3.71277 Alpha virt. eigenvalues -- 3.73337 3.74305 3.75213 3.76502 3.79065 Alpha virt. eigenvalues -- 3.79812 3.80492 3.82562 3.84599 3.86785 Alpha virt. eigenvalues -- 3.92638 3.93818 3.95775 3.96759 4.01253 Alpha virt. eigenvalues -- 4.04243 4.10827 4.16269 4.16569 4.21479 Alpha virt. eigenvalues -- 4.21920 4.23416 4.23469 4.24198 4.25539 Alpha virt. eigenvalues -- 4.28929 4.31650 4.34209 4.35756 4.39548 Alpha virt. eigenvalues -- 4.39643 4.41890 4.50636 4.50963 4.53405 Alpha virt. eigenvalues -- 4.53581 4.57545 4.58396 5.11432 5.35937 Alpha virt. eigenvalues -- 6.01316 6.83521 6.85526 7.07989 7.24180 Alpha virt. eigenvalues -- 7.25681 23.75479 23.86462 23.95433 23.98673 Alpha virt. eigenvalues -- 24.01377 24.05186 24.06531 24.06831 24.08348 Alpha virt. eigenvalues -- 24.10612 50.04138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.720824 -0.401103 0.151065 0.018346 0.030053 0.059421 2 C -0.401103 6.537724 -0.401103 -0.008989 0.004545 -0.008989 3 C 0.151065 -0.401103 5.720824 0.059421 0.030053 0.018346 4 C 0.018346 -0.008989 0.059421 5.381381 0.177774 -0.020480 5 C 0.030053 0.004545 0.030053 0.177774 4.934848 0.177774 6 C 0.059421 -0.008989 0.018346 -0.020480 0.177774 5.381381 7 H -0.015254 -0.002064 -0.006003 -0.002149 -0.055126 0.443871 8 H -0.125010 0.028254 0.009151 0.005364 -0.048856 0.466569 9 O -0.061270 0.017512 -0.061270 -0.016892 0.420404 -0.016892 10 H 0.009151 0.028254 -0.125010 0.466569 -0.048856 0.005364 11 H -0.006003 -0.002064 -0.015254 0.443871 -0.055126 -0.002149 12 H -0.040074 0.050028 0.382750 -0.037247 -0.002876 0.015620 13 H 0.006185 -0.059033 0.436103 -0.016261 0.002279 -0.007587 14 H -0.071883 0.512793 -0.071883 -0.022874 0.021383 -0.022874 15 C 0.338203 -0.772097 0.338203 -0.028543 0.011286 -0.028543 16 C -0.062356 0.087648 -0.062356 0.004315 -0.003157 0.004315 17 H -0.008746 -0.001714 -0.000982 0.001644 -0.000313 0.001292 18 H 0.004512 0.023236 0.004512 0.000509 -0.000337 0.000509 19 H -0.000982 -0.001714 -0.008746 0.001292 -0.000313 0.001644 20 C -0.113340 0.188249 -0.058679 -0.001820 0.002345 -0.005980 21 H 0.001676 -0.050226 0.011525 0.004311 0.000886 -0.001536 22 H -0.002736 0.018224 -0.014924 -0.002188 -0.000011 -0.000412 23 H 0.002924 0.016858 0.004332 0.000601 -0.000233 0.000520 24 C -0.058679 0.188249 -0.113340 -0.005980 0.002345 -0.001820 25 H 0.004332 0.016858 0.002924 0.000520 -0.000233 0.000601 26 H -0.014924 0.018224 -0.002736 -0.000412 -0.000011 -0.002188 27 H 0.011525 -0.050226 0.001676 -0.001536 0.000886 0.004311 28 H 0.382750 0.050028 -0.040074 0.015620 -0.002876 -0.037247 29 H 0.436103 -0.059033 0.006185 -0.007587 0.002279 -0.016261 7 8 9 10 11 12 1 C -0.015254 -0.125010 -0.061270 0.009151 -0.006003 -0.040074 2 C -0.002064 0.028254 0.017512 0.028254 -0.002064 0.050028 3 C -0.006003 0.009151 -0.061270 -0.125010 -0.015254 0.382750 4 C -0.002149 0.005364 -0.016892 0.466569 0.443871 -0.037247 5 C -0.055126 -0.048856 0.420404 -0.048856 -0.055126 -0.002876 6 C 0.443871 0.466569 -0.016892 0.005364 -0.002149 0.015620 7 H 0.550108 -0.033885 -0.001227 -0.000019 -0.000235 -0.000003 8 H -0.033885 0.575933 0.000107 -0.002777 -0.000019 -0.000429 9 O -0.001227 0.000107 8.160561 0.000107 -0.001227 0.001052 10 H -0.000019 -0.002777 0.000107 0.575933 -0.033885 0.007747 11 H -0.000235 -0.000019 -0.001227 -0.033885 0.550108 -0.005235 12 H -0.000003 -0.000429 0.001052 0.007747 -0.005235 0.582319 13 H 0.000121 0.000027 -0.000965 -0.008873 -0.005295 -0.040729 14 H 0.000142 0.001184 -0.000521 0.001184 0.000142 0.007660 15 C -0.002561 -0.001984 -0.002223 -0.001984 -0.002561 -0.046628 16 C -0.000147 0.001585 0.001035 0.001585 -0.000147 0.008264 17 H -0.000005 0.000003 0.000011 -0.000006 0.000025 -0.001150 18 H -0.000002 0.000001 0.000000 0.000001 -0.000002 -0.000047 19 H 0.000025 -0.000006 0.000011 0.000003 -0.000005 0.000015 20 C -0.000180 -0.000442 -0.000383 -0.000394 0.000976 0.007044 21 H -0.000000 0.000003 -0.000002 0.000023 0.000017 -0.000114 22 H 0.000001 0.000008 -0.000000 0.000053 0.000007 0.000115 23 H -0.000000 0.000000 0.000000 -0.000008 -0.000001 -0.000117 24 C 0.000976 -0.000394 -0.000383 -0.000442 -0.000180 -0.001335 25 H -0.000001 -0.000008 0.000000 0.000000 -0.000000 0.000002 26 H 0.000007 0.000053 -0.000000 0.000008 0.000001 0.000029 27 H 0.000017 0.000023 -0.000002 0.000003 -0.000000 0.000031 28 H -0.005235 0.007747 0.001052 -0.000429 -0.000003 0.000352 29 H -0.005295 -0.008873 -0.000965 0.000027 0.000121 0.000073 13 14 15 16 17 18 1 C 0.006185 -0.071883 0.338203 -0.062356 -0.008746 0.004512 2 C -0.059033 0.512793 -0.772097 0.087648 -0.001714 0.023236 3 C 0.436103 -0.071883 0.338203 -0.062356 -0.000982 0.004512 4 C -0.016261 -0.022874 -0.028543 0.004315 0.001644 0.000509 5 C 0.002279 0.021383 0.011286 -0.003157 -0.000313 -0.000337 6 C -0.007587 -0.022874 -0.028543 0.004315 0.001292 0.000509 7 H 0.000121 0.000142 -0.002561 -0.000147 -0.000005 -0.000002 8 H 0.000027 0.001184 -0.001984 0.001585 0.000003 0.000001 9 O -0.000965 -0.000521 -0.002223 0.001035 0.000011 0.000000 10 H -0.008873 0.001184 -0.001984 0.001585 -0.000006 0.000001 11 H -0.005295 0.000142 -0.002561 -0.000147 0.000025 -0.000002 12 H -0.040729 0.007660 -0.046628 0.008264 -0.001150 -0.000047 13 H 0.601757 -0.006145 0.007376 -0.007334 -0.000622 -0.000120 14 H -0.006145 0.634363 -0.055882 0.012183 -0.000283 -0.000220 15 C 0.007376 -0.055882 5.664524 0.197580 -0.018185 -0.020089 16 C -0.007334 0.012183 0.197580 5.396508 0.392430 0.414519 17 H -0.000622 -0.000283 -0.018185 0.392430 0.562340 -0.029988 18 H -0.000120 -0.000220 -0.020089 0.414519 -0.029988 0.554593 19 H 0.000100 -0.000283 -0.018185 0.392430 -0.031652 -0.029988 20 C -0.006404 -0.005177 -0.032320 -0.132918 -0.006717 -0.024243 21 H -0.001331 0.000050 -0.000301 -0.021652 0.001753 -0.000010 22 H 0.000042 0.003144 -0.037108 0.025574 -0.000123 0.000013 23 H 0.000185 -0.000094 -0.018197 -0.016328 0.000203 0.002175 24 C -0.001150 -0.005177 -0.032320 -0.132918 0.019936 -0.024243 25 H -0.000043 -0.000094 -0.018197 -0.016328 0.000031 0.002175 26 H 0.000020 0.003144 -0.037108 0.025574 -0.000466 0.000013 27 H 0.000016 0.000050 -0.000301 -0.021652 0.000078 -0.000010 28 H 0.000073 0.007660 -0.046628 0.008264 0.000015 -0.000047 29 H -0.000506 -0.006145 0.007376 -0.007334 0.000100 -0.000120 19 20 21 22 23 24 1 C -0.000982 -0.113340 0.001676 -0.002736 0.002924 -0.058679 2 C -0.001714 0.188249 -0.050226 0.018224 0.016858 0.188249 3 C -0.008746 -0.058679 0.011525 -0.014924 0.004332 -0.113340 4 C 0.001292 -0.001820 0.004311 -0.002188 0.000601 -0.005980 5 C -0.000313 0.002345 0.000886 -0.000011 -0.000233 0.002345 6 C 0.001644 -0.005980 -0.001536 -0.000412 0.000520 -0.001820 7 H 0.000025 -0.000180 -0.000000 0.000001 -0.000000 0.000976 8 H -0.000006 -0.000442 0.000003 0.000008 0.000000 -0.000394 9 O 0.000011 -0.000383 -0.000002 -0.000000 0.000000 -0.000383 10 H 0.000003 -0.000394 0.000023 0.000053 -0.000008 -0.000442 11 H -0.000005 0.000976 0.000017 0.000007 -0.000001 -0.000180 12 H 0.000015 0.007044 -0.000114 0.000115 -0.000117 -0.001335 13 H 0.000100 -0.006404 -0.001331 0.000042 0.000185 -0.001150 14 H -0.000283 -0.005177 0.000050 0.003144 -0.000094 -0.005177 15 C -0.018185 -0.032320 -0.000301 -0.037108 -0.018197 -0.032320 16 C 0.392430 -0.132918 -0.021652 0.025574 -0.016328 -0.132918 17 H -0.031652 -0.006717 0.001753 -0.000123 0.000203 0.019936 18 H -0.029988 -0.024243 -0.000010 0.000013 0.002175 -0.024243 19 H 0.562340 0.019936 0.000078 -0.000466 0.000031 -0.006717 20 C 0.019936 5.545671 0.408431 0.405878 0.409134 -0.039275 21 H 0.000078 0.408431 0.568495 -0.031523 -0.029879 0.020260 22 H -0.000466 0.405878 -0.031523 0.559339 -0.029415 -0.015498 23 H 0.000031 0.409134 -0.029879 -0.029415 0.556431 -0.024815 24 C -0.006717 -0.039275 0.020260 -0.015498 -0.024815 5.545671 25 H 0.000203 -0.024815 0.000240 0.000057 0.002805 0.409134 26 H -0.000123 -0.015498 -0.000088 0.001018 0.000057 0.405878 27 H 0.001753 0.020260 -0.000492 -0.000088 0.000240 0.408431 28 H -0.001150 -0.001335 0.000031 0.000029 0.000002 0.007044 29 H -0.000622 -0.001150 0.000016 0.000020 -0.000043 -0.006404 25 26 27 28 29 1 C 0.004332 -0.014924 0.011525 0.382750 0.436103 2 C 0.016858 0.018224 -0.050226 0.050028 -0.059033 3 C 0.002924 -0.002736 0.001676 -0.040074 0.006185 4 C 0.000520 -0.000412 -0.001536 0.015620 -0.007587 5 C -0.000233 -0.000011 0.000886 -0.002876 0.002279 6 C 0.000601 -0.002188 0.004311 -0.037247 -0.016261 7 H -0.000001 0.000007 0.000017 -0.005235 -0.005295 8 H -0.000008 0.000053 0.000023 0.007747 -0.008873 9 O 0.000000 -0.000000 -0.000002 0.001052 -0.000965 10 H 0.000000 0.000008 0.000003 -0.000429 0.000027 11 H -0.000000 0.000001 -0.000000 -0.000003 0.000121 12 H 0.000002 0.000029 0.000031 0.000352 0.000073 13 H -0.000043 0.000020 0.000016 0.000073 -0.000506 14 H -0.000094 0.003144 0.000050 0.007660 -0.006145 15 C -0.018197 -0.037108 -0.000301 -0.046628 0.007376 16 C -0.016328 0.025574 -0.021652 0.008264 -0.007334 17 H 0.000031 -0.000466 0.000078 0.000015 0.000100 18 H 0.002175 0.000013 -0.000010 -0.000047 -0.000120 19 H 0.000203 -0.000123 0.001753 -0.001150 -0.000622 20 C -0.024815 -0.015498 0.020260 -0.001335 -0.001150 21 H 0.000240 -0.000088 -0.000492 0.000031 0.000016 22 H 0.000057 0.001018 -0.000088 0.000029 0.000020 23 H 0.002805 0.000057 0.000240 0.000002 -0.000043 24 C 0.409134 0.405878 0.408431 0.007044 -0.006404 25 H 0.556431 -0.029415 -0.029879 -0.000117 0.000185 26 H -0.029415 0.559339 -0.031523 0.000115 0.000042 27 H -0.029879 -0.031523 0.568495 -0.000114 -0.001331 28 H -0.000117 0.000115 -0.000114 0.582319 -0.040729 29 H 0.000185 0.000042 -0.001331 -0.040729 0.601757 Mulliken charges: 1 1 C -0.194709 2 C 0.031671 3 C -0.194709 4 C -0.408581 5 C 0.399186 6 C -0.408581 7 H 0.134124 8 H 0.126669 9 O -0.437629 10 H 0.126669 11 H 0.134124 12 H 0.112885 13 H 0.108115 14 H 0.064454 15 C 0.657401 16 C -0.489182 17 H 0.121090 18 H 0.122698 19 H 0.121090 20 C -0.536853 21 H 0.119357 22 H 0.120971 23 H 0.122633 24 C -0.536853 25 H 0.122633 26 H 0.120971 27 H 0.119357 28 H 0.112885 29 H 0.108115 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026291 2 C 0.096125 3 C 0.026291 4 C -0.147788 5 C 0.399186 6 C -0.147788 9 O -0.437629 15 C 0.657401 16 C -0.124304 20 C -0.173892 24 C -0.173892 Electronic spatial extent (au): = 2147.6909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2292 Y= 2.7837 Z= -0.0000 Tot= 3.5663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.1422 YY= -83.9558 ZZ= -69.2194 XY= 9.1629 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9636 YY= -7.8500 ZZ= 6.8864 XY= 9.1629 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9106 YYY= 45.0902 ZZZ= -0.0000 XYY= -33.8488 XXY= 10.3280 XXZ= -0.0000 XZZ= 4.5242 YZZ= -8.6228 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.0387 YYYY= -2049.8792 ZZZZ= -565.0115 XXXY= 296.7086 XXXZ= 0.0000 YYYX= 377.2686 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -460.2938 XXZZ= -180.5589 YYZZ= -407.3634 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 89.4554 N-N= 6.617246350173D+02 E-N=-2.408516572979D+03 KE= 4.651248142713D+02 Symmetry A' KE= 3.352819210344D+02 Symmetry A" KE= 1.298428932369D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\C10H18O1\BESSELMAN\25-Dec -2021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C10H18O UW-Boot camp 4-tertbutylcyclohexanone\\0,1\C\C,1,1.540606419\C,2,1.540606419,1 ,108.61656\C,3,1.54034863,2,112.3621096,1,57.2309158,0\C,4,1.515770794 ,3,112.2417459,2,-52.81633707,0\C,1,1.54034863,2,112.3621096,3,-57.230 9158,0\H,6,1.090611564,1,111.8166145,2,175.2555405,0\H,6,1.097834103,1 ,109.0793476,2,-65.88314702,0\O,5,1.211744407,6,122.5721669,1,132.2378 628,0\H,4,1.097834103,3,109.0793476,2,65.88314702,0\H,4,1.090611564,3, 111.8166145,2,-175.2555405,0\H,3,1.094833684,2,109.6143313,1,-63.68004 485,0\H,3,1.090657627,2,111.084026,1,178.8033056,0\H,2,1.100026877,1,1 06.9764818,6,57.91812122,0\C,2,1.567183864,1,114.2000526,6,174.0411277 ,0\C,15,1.539702563,2,112.3933401,1,62.92582153,0\H,16,1.0920703,15,11 1.9843051,2,60.77067248,0\H,16,1.093233958,15,110.0339521,2,180.,0\H,1 6,1.0920703,15,111.9843051,2,-60.77067248,0\C,15,1.541808735,2,109.708 4343,1,-175.9417185,0\H,20,1.091119511,15,112.3932387,2,-67.46337816,0 \H,20,1.094050033,15,111.261253,2,53.81211215,0\H,20,1.092895208,15,11 0.1966583,2,173.0610415,0\C,15,1.541808735,2,109.7084343,1,-58.2066384 4,0\H,24,1.092895208,15,110.1966583,2,-173.0610415,0\H,24,1.094050033, 15,111.261253,2,-53.81211215,0\H,24,1.091119511,15,112.3932387,2,67.46 337816,0\H,1,1.094833684,2,109.6143313,3,63.68004485,0\H,1,1.090657627 ,2,111.084026,3,-178.8033056,0\\Version=ES64L-G16RevC.01\State=1-A'\HF =-467.282334\RMSD=7.757e-09\Dipole=-1.1130958,-0.3004765,0.7995966\Qua drupole=-3.8861985,3.4137548,0.4724437,-3.7622379,6.4695356,2.7026178\ PG=CS [SG(C4H2O1),X(C6H16)]\\@ The archive entry for this job was punched. STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 38 minutes 8.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 23.6 seconds. File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 08:12:26 2021.