Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632993/Gau-22665.inp" -scrdir="/scratch/webmo-13362/632993/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22666. 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-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=chloroform) Geom=Connecti vity ---------------------------------------------------------------------- 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=1,70=2201,72=7,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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; ------------------------------------------ C14H14O2 S,S-hydrobenzoin (PCM=chloroform) ------------------------------------------ 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 1 A12 3 D11 0 H 14 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 22 D24 0 O 1 B27 2 A26 3 D25 0 H 28 B28 1 A27 2 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.54588 B2 1.51288 B3 1.39491 B4 1.39206 B5 1.39106 B6 1.39298 B7 1.3904 B8 1.08335 B9 1.08373 B10 1.08353 B11 1.08357 B12 1.08439 B13 1.43904 B14 0.9645 B15 1.09514 B16 1.51137 B17 1.39425 B18 1.39207 B19 1.39103 B20 1.39277 B21 1.39065 B22 1.08297 B23 1.0838 B24 1.08361 B25 1.08361 B26 1.08415 B27 1.42782 B28 0.96812 B29 1.097 A1 113.85112 A2 120.38049 A3 120.71825 A4 120.04258 A5 119.65142 A6 120.20023 A7 119.86511 A8 120.02313 A9 120.18864 A10 119.81475 A11 119.58156 A12 104.29611 A13 108.88868 A14 107.72407 A15 112.96394 A16 120.4838 A17 120.71748 A18 120.05377 A19 119.6126 A20 120.20986 A21 119.94963 A22 120.02228 A23 120.20237 A24 119.79704 A25 119.59685 A26 109.08805 A27 106.19671 A28 107.36729 D1 106.94301 D2 -179.35092 D3 -0.28284 D4 -0.09193 D5 0.22936 D6 -179.1774 D7 -179.66689 D8 -179.78024 D9 -179.99208 D10 -179.59694 D11 -122.35586 D12 -170.26229 D13 121.51594 D14 -64.16655 D15 103.10922 D16 -178.99785 D17 -0.37066 D18 -0.08951 D19 0.29563 D20 -179.00046 D21 -179.47168 D22 -179.67411 D23 -179.95183 D24 -179.30045 D25 174.59428 D26 -41.7788 D27 55.9969 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 1.545876 3 6 0 1.383683 0.000000 2.157628 4 6 0 1.887094 1.151137 2.763627 5 6 0 3.164460 1.162975 3.316822 6 6 0 3.952314 0.017306 3.274614 7 6 0 3.455188 -1.139338 2.678435 8 6 0 2.180125 -1.147872 2.124050 9 1 0 1.793776 -2.054233 1.673616 10 1 0 4.061741 -2.036871 2.647006 11 1 0 4.945546 0.022826 3.707621 12 1 0 3.540841 2.065243 3.784133 13 1 0 1.276604 2.046531 2.802133 14 8 0 -0.746290 -1.177970 1.901223 15 1 0 -0.919742 -1.163346 2.849881 16 1 0 -0.545297 0.889288 1.879274 17 6 0 0.606396 1.252524 -0.589663 18 6 0 1.897117 1.233059 -1.116535 19 6 0 2.468155 2.388757 -1.642023 20 6 0 1.747995 3.578809 -1.652829 21 6 0 0.454437 3.605137 -1.137246 22 6 0 -0.111936 2.450094 -0.609024 23 1 0 -1.123937 2.471448 -0.224017 24 1 0 -0.115797 4.526702 -1.150134 25 1 0 2.188191 4.478619 -2.066085 26 1 0 3.472145 2.356498 -2.048430 27 1 0 2.461010 0.307101 -1.117873 28 8 0 -1.343311 -0.127116 -0.466926 29 1 0 -1.764730 -0.789174 0.099937 30 1 0 0.585517 -0.867963 -0.327451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545876 0.000000 3 C 2.563189 1.512885 0.000000 4 C 3.538909 2.523719 1.394910 0.000000 5 C 4.729443 3.808224 2.422273 1.392059 0.000000 6 C 5.132658 4.313887 2.801039 2.410770 1.391062 7 C 4.517790 3.810394 2.420839 2.777130 2.406803 8 C 3.253021 2.530779 1.397519 2.404240 2.780582 9 H 3.199765 2.730169 2.149958 3.386921 3.863849 10 H 5.258633 4.675368 3.400048 3.860840 3.390100 11 H 6.181052 5.397415 3.884568 3.393868 2.150566 12 H 5.578750 4.670394 3.400599 2.147534 1.083573 13 H 3.697291 2.719594 2.148288 1.084394 2.146992 14 O 2.357798 1.439040 2.447477 3.619834 4.772621 15 H 3.212650 1.974773 2.671770 3.639038 4.723400 16 H 2.149384 1.095142 2.142260 2.601379 3.987950 17 C 1.511369 2.548934 3.117788 3.590964 4.670368 18 C 2.523121 3.493984 3.536127 3.881040 4.611478 19 C 3.807124 4.686219 4.617314 4.612926 5.155340 20 C 4.312216 5.108334 5.240247 5.041630 5.704390 21 C 3.807473 4.516932 4.971590 4.826120 5.757352 22 C 2.527133 3.264826 3.986754 4.130156 5.272923 23 H 2.724238 3.240958 4.250700 4.442471 5.713142 24 H 4.671964 5.270001 5.803513 5.542882 6.482935 25 H 5.395824 6.155686 6.208463 5.872727 6.397053 26 H 4.669576 5.525207 5.254111 5.207799 5.505006 27 H 2.720389 3.639566 3.461770 4.013455 4.570983 28 O 1.427818 2.423224 3.786944 4.744041 6.025038 29 H 1.935731 2.414085 3.843097 4.918930 6.201302 30 H 1.097002 2.146053 2.750645 3.914796 4.904730 6 7 8 9 10 6 C 0.000000 7 C 1.392978 0.000000 8 C 2.412901 1.390396 0.000000 9 H 3.393193 2.146390 1.083350 0.000000 10 H 2.150699 1.083725 2.145759 2.468088 0.000000 11 H 1.083530 2.151979 3.394965 4.287775 2.479590 12 H 2.150108 3.391053 3.864135 4.947384 4.288558 13 H 3.391226 3.861514 3.388268 4.284541 4.945222 14 O 5.039025 4.272935 2.935041 2.696586 4.940756 15 H 5.031030 4.378354 3.183747 3.088763 5.061559 16 H 4.789137 4.556080 3.411431 3.765352 5.511499 17 C 5.258666 4.951473 3.950033 4.179348 5.765029 18 C 4.998408 4.738950 4.031168 4.312993 5.435281 19 C 5.656839 5.664631 5.174361 5.584659 6.365648 20 C 6.467072 6.628369 6.065729 6.542056 7.441631 21 C 6.676240 6.787781 6.017071 6.459353 7.691908 22 C 6.125294 6.034549 5.066419 5.397327 6.939320 23 H 6.635628 6.513861 5.434126 5.709277 7.447078 24 H 7.514159 7.714524 6.942070 7.411393 8.657401 25 H 7.179033 7.461715 7.015319 7.537843 8.256817 26 H 5.834139 5.879150 5.599956 6.010416 6.457277 27 H 4.647785 4.182407 3.564534 3.716652 4.714961 28 O 6.485648 5.826104 4.491069 4.258757 6.523674 29 H 6.588898 5.832565 4.448323 4.091430 6.480129 30 H 5.009381 4.164614 2.937853 2.621334 4.722063 11 12 13 14 15 11 H 0.000000 12 H 2.480024 0.000000 13 H 4.286773 2.468084 0.000000 14 O 6.091140 5.695900 3.911669 0.000000 15 H 6.045191 5.585107 3.889670 0.964495 0.000000 16 H 5.851749 4.659172 2.347383 2.077123 2.301216 17 C 6.229529 5.329313 3.547381 3.733842 4.471688 18 C 5.833530 5.235543 4.050029 4.680548 5.423090 19 C 6.352463 5.540621 4.613831 5.967311 6.653757 20 C 7.183577 5.921633 4.734636 6.440473 7.062525 21 C 7.515035 6.009754 4.315544 5.792422 6.365845 22 C 7.078360 5.726318 3.704984 4.457196 5.066905 23 H 7.634930 6.163637 3.885967 4.239990 4.764690 24 H 8.336659 6.616402 4.869338 6.500122 7.001650 25 H 7.796973 6.471407 5.517753 7.506512 8.102947 26 H 6.383499 5.840234 5.333333 6.774025 7.461328 27 H 5.434991 5.318530 4.449144 4.648349 5.416158 28 O 7.549772 6.836145 4.719687 2.658733 3.500628 29 H 7.661758 7.061875 4.959113 2.105472 2.901069 30 H 6.007093 5.851731 4.331994 2.614728 3.528242 16 17 18 19 20 16 H 0.000000 17 C 2.748452 0.000000 18 C 3.880520 1.394250 0.000000 19 C 4.871225 2.421700 1.392071 0.000000 20 C 4.996845 2.800923 2.410891 1.391032 0.000000 21 C 4.180274 2.420274 2.776420 2.406125 1.392771 22 C 2.969098 1.396620 2.403130 2.779877 2.413062 23 H 2.694788 2.147912 3.384814 3.862733 3.393486 24 H 4.753163 3.399402 3.860187 3.389627 2.150564 25 H 5.993422 3.884531 3.394117 2.150751 1.083610 26 H 5.806841 3.399893 2.147383 1.083606 2.150171 27 H 4.284823 2.147655 1.084147 2.146644 3.390966 28 O 2.678537 2.391617 3.573855 4.715691 4.969549 29 H 2.733183 3.204110 4.356415 5.572341 5.872878 30 H 3.039129 2.136740 2.599470 3.984803 4.783489 21 22 23 24 25 21 C 0.000000 22 C 1.390655 0.000000 23 H 2.147209 1.082975 0.000000 24 H 1.083797 2.145954 2.469435 0.000000 25 H 2.152119 3.395368 4.288607 2.479847 0.000000 26 H 3.390562 3.863454 4.946278 4.288362 2.480372 27 H 3.860538 3.386945 4.281965 4.944291 4.286619 28 O 4.196538 2.859805 2.619096 4.861233 6.020100 29 H 5.075952 3.705025 3.338744 5.704401 6.933028 30 H 4.547699 3.402238 3.752945 5.501914 5.846140 26 27 28 29 30 26 H 0.000000 27 H 2.467460 0.000000 28 O 5.644299 3.883958 0.000000 29 H 6.475769 4.532301 0.968116 0.000000 30 H 4.657418 2.350110 2.070914 2.390089 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] Deg. of freedom 84 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 0.605941 1.470493 -0.508094 2 6 0 -0.579174 1.465711 0.484485 3 6 0 -1.518299 0.292457 0.310304 4 6 0 -1.526754 -0.748326 1.238998 5 6 0 -2.378414 -1.837697 1.078453 6 6 0 -3.237935 -1.894693 -0.013805 7 6 0 -3.242144 -0.856330 -0.942337 8 6 0 -2.388554 0.229337 -0.781360 9 1 0 -2.405774 1.040247 -1.499535 10 1 0 -3.913137 -0.891960 -1.792607 11 1 0 -3.904357 -2.739795 -0.139188 12 1 0 -2.372975 -2.638042 1.808897 13 1 0 -0.861014 -0.708247 2.094039 14 8 0 -1.239811 2.723414 0.255189 15 1 0 -1.900179 2.859531 0.944854 16 1 0 -0.164984 1.452939 1.498201 17 6 0 1.534363 0.292258 -0.323619 18 6 0 1.489122 -0.788415 -1.203410 19 6 0 2.327606 -1.885376 -1.025978 20 6 0 3.228950 -1.909147 0.033260 21 6 0 3.287548 -0.829690 0.911411 22 6 0 2.445740 0.262964 0.734248 23 1 0 2.506066 1.107120 1.409967 24 1 0 3.993269 -0.837461 1.733916 25 1 0 3.886436 -2.759482 0.170566 26 1 0 2.280466 -2.716878 -1.719220 27 1 0 0.794068 -0.772893 -2.035296 28 8 0 1.351065 2.676785 -0.339829 29 1 0 0.698972 3.384195 -0.232152 30 1 0 0.185145 1.437847 -1.520654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7353459 0.4274222 0.3175018 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1049.9921610405 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.51D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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. Inv3: Mode=1 IEnd= 15201003. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1767 764. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2236 1124. Error on total polarization charges = 0.01516 SCF Done: E(RB3LYP) = -692.577507604 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 516 NBasis= 516 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 516 NOA= 57 NOB= 57 NVA= 459 NVB= 459 **** Warning!!: The largest alpha MO coefficient is 0.14781469D+03 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 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= 8.72D-13 3.33D-08 XBig12= 1.98D+02 2.51D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 8.72D-13 3.33D-08 XBig12= 5.45D-01 2.02D-01. 3 vectors produced by pass 2 Test12= 8.72D-13 3.33D-08 XBig12= 1.79D-03 9.66D-03. 3 vectors produced by pass 3 Test12= 8.72D-13 3.33D-08 XBig12= 3.91D-06 3.18D-04. 3 vectors produced by pass 4 Test12= 8.72D-13 3.33D-08 XBig12= 9.73D-09 1.71D-05. 3 vectors produced by pass 5 Test12= 8.72D-13 3.33D-08 XBig12= 2.89D-11 7.36D-07. 1 vectors produced by pass 6 Test12= 8.72D-13 3.33D-08 XBig12= 8.20D-14 4.29D-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 = 96.9952 Anisotropy = 28.3827 XX= 97.8353 YX= 12.1195 ZX= 3.7421 XY= 15.1050 YY= 104.8502 ZY= 2.4339 XZ= 3.4131 YZ= 1.5700 ZZ= 88.3001 Eigenvalues: 85.9280 89.1405 115.9170 2 C Isotropic = 94.8337 Anisotropy = 23.5746 XX= 100.8804 YX= -5.9288 ZX= 5.0263 XY= -11.0895 YY= 101.5381 ZY= -4.1472 XZ= 4.5499 YZ= -0.0395 ZZ= 82.0827 Eigenvalues: 80.9332 93.0178 110.5502 3 C Isotropic = 34.7116 Anisotropy = 195.9173 XX= 65.0040 YX= -87.7068 ZX= -55.5801 XY= -88.1813 YY= 1.3803 ZY= 33.9380 XZ= -67.3265 YZ= 35.0649 ZZ= 37.7506 Eigenvalues: -61.0147 -0.1736 165.3231 4 C Isotropic = 49.4412 Anisotropy = 172.0836 XX= 65.2647 YX= -50.5455 ZX= -90.2419 XY= -36.2262 YY= 73.3468 ZY= 26.4363 XZ= -93.5320 YZ= 33.7816 ZZ= 9.7120 Eigenvalues: -58.5293 42.6892 164.1636 5 C Isotropic = 50.4423 Anisotropy = 185.1752 XX= 106.1658 YX= -45.2562 ZX= -50.9450 XY= -44.4424 YY= 13.2728 ZY= 83.2717 XZ= -50.1328 YZ= 83.4923 ZZ= 31.8884 Eigenvalues: -61.3199 38.7544 173.8925 6 C Isotropic = 49.9497 Anisotropy = 186.5493 XX= 70.1557 YX= -90.5026 ZX= -57.6683 XY= -93.0873 YY= 5.4777 ZY= 26.6542 XZ= -59.3679 YZ= 23.9789 ZZ= 74.2158 Eigenvalues: -61.0067 36.5400 174.3159 7 C Isotropic = 49.5400 Anisotropy = 187.0565 XX= 68.2888 YX= -48.3645 ZX= -97.7589 XY= -46.0985 YY= 68.0919 ZY= 32.1077 XZ= -100.6075 YZ= 32.9009 ZZ= 12.2393 Eigenvalues: -62.8601 37.2358 174.2443 8 C Isotropic = 51.6441 Anisotropy = 190.9004 XX= 102.5249 YX= -50.0152 ZX= -56.3536 XY= -42.8220 YY= 17.7530 ZY= 81.0552 XZ= -53.5016 YZ= 88.2196 ZZ= 34.6543 Eigenvalues: -58.9002 34.9214 178.9110 9 H Isotropic = 23.8626 Anisotropy = 9.8193 XX= 26.0703 YX= 2.3579 ZX= 4.6678 XY= 3.4299 YY= 23.0844 ZY= 2.2708 XZ= 3.1476 YZ= 2.3214 ZZ= 22.4331 Eigenvalues: 19.8554 21.3236 30.4088 10 H Isotropic = 24.1625 Anisotropy = 5.2780 XX= 23.7280 YX= 2.3296 ZX= 1.1183 XY= 2.5760 YY= 25.9980 ZY= -1.3091 XZ= 0.4602 YZ= -1.4231 ZZ= 22.7615 Eigenvalues: 20.9961 23.8102 27.6812 11 H Isotropic = 24.3960 Anisotropy = 4.2369 XX= 23.8600 YX= 0.7772 ZX= 2.2237 XY= 0.8205 YY= 23.8944 ZY= -1.7813 XZ= 1.6410 YZ= -2.0492 ZZ= 25.4336 Eigenvalues: 21.2912 24.6762 27.2206 12 H Isotropic = 24.6352 Anisotropy = 5.4603 XX= 25.4155 YX= 2.8012 ZX= 1.7912 XY= 3.1083 YY= 24.4045 ZY= 0.0011 XZ= 1.4646 YZ= -0.0971 ZZ= 24.0857 Eigenvalues: 21.4270 24.2033 28.2754 13 H Isotropic = 25.0897 Anisotropy = 8.3340 XX= 24.9103 YX= 2.5428 ZX= -2.3459 XY= 3.6962 YY= 26.1965 ZY= -3.1156 XZ= -2.2826 YZ= -2.1834 ZZ= 24.1622 Eigenvalues: 22.1919 22.4314 30.6456 14 O Isotropic = 257.5200 Anisotropy = 53.2347 XX= 279.9078 YX= -35.8473 ZX= -15.1736 XY= -4.0155 YY= 257.5461 ZY= 2.1246 XZ= -5.8513 YZ= -2.2074 ZZ= 235.1060 Eigenvalues: 231.7172 247.8329 293.0098 15 H Isotropic = 30.2435 Anisotropy = 16.6726 XX= 31.5443 YX= -6.3967 ZX= -8.3183 XY= -4.4640 YY= 28.8266 ZY= 2.1741 XZ= -6.6884 YZ= 3.6839 ZZ= 30.3596 Eigenvalues: 22.7976 26.5743 41.3585 16 H Isotropic = 27.1673 Anisotropy = 5.5718 XX= 26.1526 YX= -2.8862 ZX= 2.1398 XY= -0.7205 YY= 27.5152 ZY= -2.9819 XZ= 1.2885 YZ= -0.8101 ZZ= 27.8341 Eigenvalues: 24.8261 25.7940 30.8819 17 C Isotropic = 36.0023 Anisotropy = 194.1587 XX= 62.2451 YX= 82.4726 ZX= -61.8492 XY= 83.2049 YY= -6.4734 ZY= -33.8207 XZ= -70.8301 YZ= -32.1642 ZZ= 52.2351 Eigenvalues: -62.8353 5.4007 165.4414 18 C Isotropic = 48.9154 Anisotropy = 172.6256 XX= 59.4928 YX= 45.9390 ZX= -94.1560 XY= 31.7163 YY= 68.8499 ZY= -27.5923 XZ= -98.4955 YZ= -36.2699 ZZ= 18.4034 Eigenvalues: -59.5456 42.2925 163.9991 19 C Isotropic = 50.7455 Anisotropy = 184.6290 XX= 104.4255 YX= 38.2733 ZX= -55.4861 XY= 36.8997 YY= 4.7376 ZY= -82.5038 XZ= -56.0559 YZ= -83.2164 ZZ= 43.0735 Eigenvalues: -61.3434 39.7484 173.8315 20 C Isotropic = 50.3448 Anisotropy = 185.6202 XX= 68.2081 YX= 86.0088 ZX= -61.5606 XY= 87.6521 YY= 0.8383 ZY= -25.5462 XZ= -62.8464 YZ= -23.0299 ZZ= 81.9880 Eigenvalues: -60.5122 37.4550 174.0916 21 C Isotropic = 49.9601 Anisotropy = 186.3244 XX= 61.2966 YX= 42.1463 ZX= -102.5636 XY= 39.7995 YY= 64.3134 ZY= -33.9940 XZ= -104.6444 YZ= -35.1127 ZZ= 24.2702 Eigenvalues: -62.4620 38.1659 174.1763 22 C Isotropic = 51.2133 Anisotropy = 191.9981 XX= 99.6791 YX= 42.2340 ZX= -61.7135 XY= 37.3063 YY= 7.2313 ZY= -80.1938 XZ= -59.4653 YZ= -88.3787 ZZ= 46.7294 Eigenvalues: -59.9123 34.3402 179.2120 23 H Isotropic = 23.8484 Anisotropy = 10.0292 XX= 26.0670 YX= -2.3298 ZX= 4.6428 XY= -3.6225 YY= 23.0252 ZY= -2.2631 XZ= 3.3980 YZ= -2.3139 ZZ= 22.4529 Eigenvalues: 19.7958 21.2148 30.5345 24 H Isotropic = 24.2009 Anisotropy = 5.2495 XX= 23.7588 YX= -2.1649 ZX= 1.2362 XY= -2.4535 YY= 26.2141 ZY= 1.3116 XZ= 0.5998 YZ= 1.3754 ZZ= 22.6298 Eigenvalues: 20.9838 23.9183 27.7006 25 H Isotropic = 24.4268 Anisotropy = 4.2728 XX= 24.0567 YX= -0.5746 ZX= 2.3555 XY= -0.6876 YY= 24.1002 ZY= 1.8381 XZ= 1.8216 YZ= 2.0990 ZZ= 25.1236 Eigenvalues: 21.2954 24.7097 27.2754 26 H Isotropic = 24.6724 Anisotropy = 5.6017 XX= 25.6134 YX= -2.7162 ZX= 1.8974 XY= -3.1071 YY= 24.5034 ZY= 0.0929 XZ= 1.5993 YZ= 0.1085 ZZ= 23.9005 Eigenvalues: 21.4488 24.1616 28.4069 27 H Isotropic = 25.0886 Anisotropy = 8.4758 XX= 24.9507 YX= -2.5060 ZX= -2.3550 XY= -3.8546 YY= 26.3336 ZY= 3.2645 XZ= -2.0554 YZ= 2.2446 ZZ= 23.9814 Eigenvalues: 22.1386 22.3880 30.7391 28 O Isotropic = 270.6568 Anisotropy = 33.7005 XX= 280.4566 YX= 8.8392 ZX= 3.7520 XY= -4.5724 YY= 285.9977 ZY= 8.0153 XZ= 23.3509 YZ= 17.3567 ZZ= 245.5160 Eigenvalues: 238.1566 280.6899 293.1238 29 H Isotropic = 28.4298 Anisotropy = 15.6384 XX= 31.3820 YX= -4.4999 ZX= -0.9882 XY= -5.6167 YY= 35.3159 ZY= 1.0047 XZ= -2.6016 YZ= -0.4033 ZZ= 18.5916 Eigenvalues: 18.3343 28.0998 38.8554 30 H Isotropic = 27.0422 Anisotropy = 5.8700 XX= 25.9624 YX= 3.3085 ZX= 2.0229 XY= 0.7141 YY= 27.0944 ZY= 2.9631 XZ= 1.6959 YZ= 0.7125 ZZ= 28.0699 Eigenvalues: 24.3734 25.7977 30.9556 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14322 -19.12742 -10.23883 -10.23441 -10.18806 Alpha occ. eigenvalues -- -10.18519 -10.18062 -10.18031 -10.17992 -10.17946 Alpha occ. eigenvalues -- -10.17924 -10.17737 -10.17720 -10.17681 -10.17635 Alpha occ. eigenvalues -- -10.17573 -1.05197 -1.02121 -0.87028 -0.86426 Alpha occ. eigenvalues -- -0.79527 -0.76435 -0.75601 -0.75274 -0.71428 Alpha occ. eigenvalues -- -0.65032 -0.61925 -0.61339 -0.60412 -0.58069 Alpha occ. eigenvalues -- -0.54613 -0.52689 -0.51759 -0.50498 -0.48145 Alpha occ. eigenvalues -- -0.46616 -0.45842 -0.45408 -0.44141 -0.42991 Alpha occ. eigenvalues -- -0.42780 -0.42426 -0.41907 -0.38455 -0.38145 Alpha occ. eigenvalues -- -0.37262 -0.36992 -0.35748 -0.35013 -0.34893 Alpha occ. eigenvalues -- -0.33866 -0.30655 -0.29190 -0.26459 -0.26150 Alpha occ. eigenvalues -- -0.25698 -0.25557 Alpha virt. eigenvalues -- -0.02807 -0.02227 -0.02151 -0.01847 -0.00169 Alpha virt. eigenvalues -- 0.00731 0.01231 0.01578 0.02964 0.03257 Alpha virt. eigenvalues -- 0.03713 0.03848 0.04990 0.05373 0.06027 Alpha virt. eigenvalues -- 0.06140 0.06527 0.07096 0.07307 0.08382 Alpha virt. eigenvalues -- 0.08760 0.09435 0.09962 0.10948 0.11047 Alpha virt. eigenvalues -- 0.11643 0.11727 0.11947 0.12089 0.12617 Alpha virt. eigenvalues -- 0.12692 0.14112 0.14378 0.14625 0.14958 Alpha virt. eigenvalues -- 0.15533 0.15648 0.15883 0.16203 0.16543 Alpha virt. eigenvalues -- 0.16793 0.17406 0.17827 0.18163 0.18493 Alpha virt. eigenvalues -- 0.18727 0.19337 0.19700 0.19917 0.20529 Alpha virt. eigenvalues -- 0.20625 0.20871 0.21016 0.21061 0.21514 Alpha virt. eigenvalues -- 0.21750 0.21937 0.22320 0.22595 0.23305 Alpha virt. eigenvalues -- 0.23432 0.23628 0.23996 0.24575 0.24807 Alpha virt. eigenvalues -- 0.25188 0.25472 0.25731 0.26022 0.26304 Alpha virt. eigenvalues -- 0.26807 0.27225 0.27517 0.27720 0.28138 Alpha virt. eigenvalues -- 0.28533 0.29952 0.30297 0.31081 0.31282 Alpha virt. eigenvalues -- 0.31840 0.32147 0.32624 0.32795 0.33090 Alpha virt. eigenvalues -- 0.33549 0.34018 0.34965 0.35899 0.36268 Alpha virt. eigenvalues -- 0.37124 0.37694 0.38537 0.40091 0.40429 Alpha virt. eigenvalues -- 0.42346 0.45198 0.46142 0.47002 0.49117 Alpha virt. eigenvalues -- 0.49698 0.50108 0.50790 0.51193 0.51625 Alpha virt. eigenvalues -- 0.51814 0.52234 0.52922 0.53220 0.53774 Alpha virt. eigenvalues -- 0.54041 0.54624 0.55498 0.55808 0.56332 Alpha virt. eigenvalues -- 0.56856 0.57573 0.58042 0.58708 0.58962 Alpha virt. eigenvalues -- 0.59274 0.61014 0.61283 0.62530 0.63040 Alpha virt. eigenvalues -- 0.63200 0.63758 0.64220 0.64595 0.64901 Alpha virt. eigenvalues -- 0.65107 0.65872 0.66084 0.66607 0.67462 Alpha virt. eigenvalues -- 0.68080 0.68376 0.69345 0.69516 0.70024 Alpha virt. eigenvalues -- 0.70762 0.71627 0.72130 0.72384 0.73438 Alpha virt. eigenvalues -- 0.73608 0.74291 0.76019 0.76630 0.77132 Alpha virt. eigenvalues -- 0.77737 0.78236 0.78557 0.78995 0.79998 Alpha virt. eigenvalues -- 0.80241 0.80726 0.80935 0.81527 0.81659 Alpha virt. eigenvalues -- 0.82478 0.83320 0.83672 0.83770 0.84179 Alpha virt. eigenvalues -- 0.84974 0.85488 0.85966 0.86348 0.87919 Alpha virt. eigenvalues -- 0.89262 0.90192 0.93241 0.93561 0.94800 Alpha virt. eigenvalues -- 0.98153 0.99253 1.00003 1.00491 1.02307 Alpha virt. eigenvalues -- 1.03432 1.04542 1.05709 1.06367 1.10772 Alpha virt. eigenvalues -- 1.11651 1.12548 1.13040 1.13468 1.14792 Alpha virt. eigenvalues -- 1.16076 1.17092 1.18028 1.18921 1.19494 Alpha virt. eigenvalues -- 1.19892 1.21377 1.22367 1.22572 1.23097 Alpha virt. eigenvalues -- 1.24102 1.24721 1.26231 1.27040 1.27966 Alpha virt. eigenvalues -- 1.29206 1.30457 1.31992 1.32560 1.33345 Alpha virt. eigenvalues -- 1.33792 1.34144 1.34654 1.35468 1.36044 Alpha virt. eigenvalues -- 1.36574 1.37371 1.38060 1.39495 1.40205 Alpha virt. eigenvalues -- 1.40842 1.42021 1.43926 1.46674 1.47320 Alpha virt. eigenvalues -- 1.48177 1.48863 1.50003 1.51139 1.52813 Alpha virt. eigenvalues -- 1.53876 1.54673 1.54880 1.55797 1.56628 Alpha virt. eigenvalues -- 1.57670 1.58207 1.59873 1.62227 1.62928 Alpha virt. eigenvalues -- 1.64024 1.64965 1.65102 1.67012 1.67662 Alpha virt. eigenvalues -- 1.68774 1.69029 1.71951 1.73126 1.76371 Alpha virt. eigenvalues -- 1.77340 1.78383 1.79863 1.80197 1.80999 Alpha virt. eigenvalues -- 1.85927 1.87844 1.91465 1.92646 1.93947 Alpha virt. eigenvalues -- 1.94792 1.96509 1.98435 2.00946 2.02533 Alpha virt. eigenvalues -- 2.05896 2.09358 2.12307 2.14856 2.16253 Alpha virt. eigenvalues -- 2.18513 2.19799 2.21431 2.24050 2.25036 Alpha virt. eigenvalues -- 2.29814 2.33299 2.33830 2.34488 2.34833 Alpha virt. eigenvalues -- 2.35473 2.37409 2.39515 2.40957 2.43183 Alpha virt. eigenvalues -- 2.47500 2.49788 2.54123 2.59855 2.60292 Alpha virt. eigenvalues -- 2.62147 2.66209 2.66747 2.67061 2.67664 Alpha virt. eigenvalues -- 2.68662 2.70008 2.72415 2.74036 2.74424 Alpha virt. eigenvalues -- 2.75026 2.76164 2.77066 2.77742 2.78512 Alpha virt. eigenvalues -- 2.79456 2.81372 2.84025 2.84517 2.84621 Alpha virt. eigenvalues -- 2.85269 2.87768 2.89748 2.91364 2.92641 Alpha virt. eigenvalues -- 2.93086 2.94083 2.96945 2.97674 2.98570 Alpha virt. eigenvalues -- 3.00589 3.01975 3.03938 3.05107 3.07092 Alpha virt. eigenvalues -- 3.09243 3.11356 3.12315 3.13000 3.14262 Alpha virt. eigenvalues -- 3.15854 3.17754 3.18393 3.20163 3.20548 Alpha virt. eigenvalues -- 3.23143 3.23904 3.25768 3.27285 3.27822 Alpha virt. eigenvalues -- 3.29109 3.29868 3.30180 3.30505 3.31782 Alpha virt. eigenvalues -- 3.33066 3.33690 3.33977 3.36375 3.37797 Alpha virt. eigenvalues -- 3.38671 3.40076 3.41613 3.43780 3.44762 Alpha virt. eigenvalues -- 3.46292 3.47416 3.48429 3.49928 3.50833 Alpha virt. eigenvalues -- 3.53071 3.54253 3.56492 3.57298 3.57422 Alpha virt. eigenvalues -- 3.58125 3.58402 3.58899 3.59436 3.59967 Alpha virt. eigenvalues -- 3.61484 3.63209 3.63766 3.64541 3.65403 Alpha virt. eigenvalues -- 3.65536 3.68321 3.69969 3.70626 3.70813 Alpha virt. eigenvalues -- 3.73542 3.74570 3.74833 3.75380 3.76320 Alpha virt. eigenvalues -- 3.77202 3.77915 3.78514 3.80265 3.81033 Alpha virt. eigenvalues -- 3.82975 3.83724 3.86642 3.89686 3.90709 Alpha virt. eigenvalues -- 3.91409 3.92989 3.93628 3.93650 3.94052 Alpha virt. eigenvalues -- 3.94819 3.95246 3.97553 3.98608 4.00410 Alpha virt. eigenvalues -- 4.03952 4.05135 4.10397 4.11553 4.12091 Alpha virt. eigenvalues -- 4.18006 4.21181 4.25054 4.34467 4.41887 Alpha virt. eigenvalues -- 4.53582 4.54399 4.58180 4.59050 4.65135 Alpha virt. eigenvalues -- 4.68769 4.83050 4.83548 4.89991 4.90848 Alpha virt. eigenvalues -- 5.12977 5.16677 5.29639 5.30181 5.45963 Alpha virt. eigenvalues -- 5.52339 5.80724 5.83550 6.90091 6.92682 Alpha virt. eigenvalues -- 7.00484 7.04350 7.07018 7.10760 7.16240 Alpha virt. eigenvalues -- 7.26014 7.35891 7.38285 23.69701 23.69844 Alpha virt. eigenvalues -- 23.88602 23.97563 24.00397 24.00989 24.05053 Alpha virt. eigenvalues -- 24.05853 24.10116 24.11490 24.12352 24.12683 Alpha virt. eigenvalues -- 24.15883 24.19793 49.99889 50.02793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.780542 -0.199507 -0.749761 -0.091942 0.104258 -0.097655 2 C -0.199507 11.294183 -4.192996 0.755363 -0.303214 0.096908 3 C -0.749761 -4.192996 11.458284 -1.628301 0.333332 -0.872363 4 C -0.091942 0.755363 -1.628301 9.273260 -0.295104 0.386028 5 C 0.104258 -0.303214 0.333332 -0.295104 6.330661 0.097914 6 C -0.097655 0.096908 -0.872363 0.386028 0.097914 5.581167 7 C 0.136869 -1.261724 1.021384 -0.706300 0.725323 0.167753 8 C -0.257394 0.868670 -1.352315 -1.753115 -1.047850 0.351499 9 H -0.011052 0.007745 -0.074241 0.044780 -0.015638 0.028673 10 H 0.000644 0.001170 0.038687 -0.006482 0.025488 -0.088072 11 H -0.000034 0.000973 -0.006914 0.029553 -0.081016 0.455595 12 H -0.000017 0.004980 0.014296 -0.046460 0.439829 -0.080311 13 H -0.006403 -0.049558 -0.062027 0.476240 -0.054720 0.025826 14 O -0.016906 0.297670 -0.134962 -0.030792 -0.010255 0.003039 15 H -0.037405 -0.011273 0.124618 0.024170 -0.003217 -0.000700 16 H -0.124779 0.342428 -0.012755 0.037022 0.029673 -0.000795 17 C -4.187103 -0.965476 0.669803 -0.316250 -0.138393 0.061725 18 C -0.004448 -0.911990 0.451525 -0.272347 0.128662 -0.019485 19 C -0.015321 0.113169 -0.127123 0.109097 -0.002952 -0.005122 20 C 0.027421 -0.099049 0.075142 -0.008764 -0.000533 -0.005467 21 C -0.713662 0.140489 -0.012650 0.032555 0.033567 0.007279 22 C 0.987764 0.444091 -0.059337 0.218283 -0.110612 0.006625 23 H -0.007383 -0.012015 0.011380 -0.004203 -0.001046 0.000028 24 H 0.000870 0.000997 -0.001444 0.000717 0.000367 0.000016 25 H 0.002469 0.000067 0.000064 -0.000442 0.000188 -0.000015 26 H 0.002458 -0.000506 0.000789 -0.000914 0.000193 0.000133 27 H -0.033514 0.004356 -0.002070 -0.006625 0.001569 -0.000665 28 O 0.171046 -0.175328 0.073096 -0.014434 0.000323 0.000542 29 H 0.185780 -0.018416 -0.007530 0.014497 0.000485 -0.000043 30 H 0.457961 -0.052255 0.040564 0.014005 0.001005 0.001020 7 8 9 10 11 12 1 C 0.136869 -0.257394 -0.011052 0.000644 -0.000034 -0.000017 2 C -1.261724 0.868670 0.007745 0.001170 0.000973 0.004980 3 C 1.021384 -1.352315 -0.074241 0.038687 -0.006914 0.014296 4 C -0.706300 -1.753115 0.044780 -0.006482 0.029553 -0.046460 5 C 0.725323 -1.047850 -0.015638 0.025488 -0.081016 0.439829 6 C 0.167753 0.351499 0.028673 -0.088072 0.455595 -0.080311 7 C 7.430336 -1.683673 -0.097976 0.451009 -0.086742 0.030390 8 C -1.683673 10.847838 0.454353 -0.081436 0.029762 -0.021161 9 H -0.097976 0.454353 0.545257 -0.005438 -0.000382 0.000089 10 H 0.451009 -0.081436 -0.005438 0.570110 -0.005222 -0.000383 11 H -0.086742 0.029762 -0.000382 -0.005222 0.570619 -0.005214 12 H 0.030390 -0.021161 0.000089 -0.000383 -0.005214 0.569262 13 H -0.000171 -0.005331 -0.000379 0.000095 -0.000401 -0.005278 14 O 0.082338 -0.054441 0.001285 0.000091 0.000000 0.000023 15 H -0.004657 -0.074874 -0.000288 -0.000001 -0.000002 0.000000 16 H 0.011432 -0.032731 -0.000267 0.000025 -0.000003 -0.000048 17 C -0.216025 0.516363 0.014566 -0.001425 0.000124 0.000171 18 C 0.233374 0.005811 -0.008111 0.000807 -0.000375 -0.000503 19 C 0.022509 -0.125273 -0.001294 0.000475 0.000138 -0.000069 20 C 0.012987 -0.005496 -0.000115 0.000022 -0.000004 0.000132 21 C -0.002536 -0.002901 0.000080 0.000001 -0.000003 -0.000084 22 C -0.059139 0.011451 0.000374 -0.000304 0.000014 0.000208 23 H -0.000076 0.000648 -0.000000 -0.000000 -0.000000 0.000000 24 H 0.000003 -0.000265 -0.000000 -0.000000 0.000000 0.000000 25 H 0.000003 0.000009 0.000000 0.000000 0.000000 -0.000000 26 H -0.000079 0.000138 0.000000 0.000000 -0.000000 0.000001 27 H -0.001461 0.010426 -0.000088 0.000003 0.000003 -0.000001 28 O 0.002685 0.042981 -0.000345 -0.000002 0.000000 -0.000001 29 H -0.002242 -0.026417 -0.000016 0.000000 0.000000 -0.000000 30 H 0.028469 -0.015057 0.000699 0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C -0.006403 -0.016906 -0.037405 -0.124779 -4.187103 -0.004448 2 C -0.049558 0.297670 -0.011273 0.342428 -0.965476 -0.911990 3 C -0.062027 -0.134962 0.124618 -0.012755 0.669803 0.451525 4 C 0.476240 -0.030792 0.024170 0.037022 -0.316250 -0.272347 5 C -0.054720 -0.010255 -0.003217 0.029673 -0.138393 0.128662 6 C 0.025826 0.003039 -0.000700 -0.000795 0.061725 -0.019485 7 C -0.000171 0.082338 -0.004657 0.011432 -0.216025 0.233374 8 C -0.005331 -0.054441 -0.074874 -0.032731 0.516363 0.005811 9 H -0.000379 0.001285 -0.000288 -0.000267 0.014566 -0.008111 10 H 0.000095 0.000091 -0.000001 0.000025 -0.001425 0.000807 11 H -0.000401 0.000000 -0.000002 -0.000003 0.000124 -0.000375 12 H -0.005278 0.000023 0.000000 -0.000048 0.000171 -0.000503 13 H 0.563668 0.000343 0.000245 0.008134 0.010728 -0.006468 14 O 0.000343 8.144593 0.238628 -0.054247 -0.027604 0.016013 15 H 0.000245 0.238628 0.435439 -0.003816 0.008524 -0.002597 16 H 0.008134 -0.054247 -0.003816 0.597139 0.093538 0.036284 17 C 0.010728 -0.027604 0.008524 0.093538 12.560754 -0.812901 18 C -0.006468 0.016013 -0.002597 0.036284 -0.812901 9.386669 19 C 0.002218 -0.001229 -0.000386 -0.000891 0.433253 -0.318685 20 C -0.001219 0.000384 0.000079 0.000982 -0.802476 0.422026 21 C -0.000170 -0.003878 0.000179 0.007417 0.582773 -0.456905 22 C 0.003590 0.005087 0.005577 -0.054150 -2.352680 -2.134607 23 H -0.000077 -0.000493 0.000046 0.001594 -0.027971 0.058854 24 H 0.000002 -0.000003 0.000000 0.000010 0.036779 -0.010402 25 H 0.000003 0.000000 -0.000000 -0.000000 -0.008377 0.028024 26 H -0.000001 -0.000000 0.000000 0.000002 0.015831 -0.049755 27 H -0.000048 -0.000217 0.000004 -0.000039 -0.077190 0.484418 28 O -0.000161 -0.022706 0.002743 0.004994 0.090012 0.037358 29 H 0.000026 0.016047 -0.002362 -0.000124 -0.137576 0.002228 30 H -0.000013 0.000841 -0.000211 0.006922 -0.126460 0.028481 19 20 21 22 23 24 1 C -0.015321 0.027421 -0.713662 0.987764 -0.007383 0.000870 2 C 0.113169 -0.099049 0.140489 0.444091 -0.012015 0.000997 3 C -0.127123 0.075142 -0.012650 -0.059337 0.011380 -0.001444 4 C 0.109097 -0.008764 0.032555 0.218283 -0.004203 0.000717 5 C -0.002952 -0.000533 0.033567 -0.110612 -0.001046 0.000367 6 C -0.005122 -0.005467 0.007279 0.006625 0.000028 0.000016 7 C 0.022509 0.012987 -0.002536 -0.059139 -0.000076 0.000003 8 C -0.125273 -0.005496 -0.002901 0.011451 0.000648 -0.000265 9 H -0.001294 -0.000115 0.000080 0.000374 -0.000000 -0.000000 10 H 0.000475 0.000022 0.000001 -0.000304 -0.000000 -0.000000 11 H 0.000138 -0.000004 -0.000003 0.000014 -0.000000 0.000000 12 H -0.000069 0.000132 -0.000084 0.000208 0.000000 0.000000 13 H 0.002218 -0.001219 -0.000170 0.003590 -0.000077 0.000002 14 O -0.001229 0.000384 -0.003878 0.005087 -0.000493 -0.000003 15 H -0.000386 0.000079 0.000179 0.005577 0.000046 0.000000 16 H -0.000891 0.000982 0.007417 -0.054150 0.001594 0.000010 17 C 0.433253 -0.802476 0.582773 -2.352680 -0.027971 0.036779 18 C -0.318685 0.422026 -0.456905 -2.134607 0.058854 -0.010402 19 C 6.018280 0.074767 0.412752 -0.698987 -0.014838 0.027172 20 C 0.074767 5.497709 0.176193 0.378700 0.027596 -0.087208 21 C 0.412752 0.176193 6.338117 -0.649850 -0.093555 0.452338 22 C -0.698987 0.378700 -0.649850 10.309280 0.406919 -0.080111 23 H -0.014838 0.027596 -0.093555 0.406919 0.548002 -0.005467 24 H 0.027172 -0.087208 0.452338 -0.080111 -0.005467 0.572944 25 H -0.082933 0.456633 -0.091314 0.036037 -0.000392 -0.005249 26 H 0.440562 -0.077564 0.029427 -0.019746 0.000090 -0.000391 27 H -0.056521 0.026394 -0.004305 -0.010081 -0.000372 0.000097 28 O -0.020597 0.000163 0.047072 -0.131583 -0.001094 0.000085 29 H 0.002223 0.000253 -0.012620 0.032535 -0.000804 -0.000003 30 H 0.019176 -0.002600 -0.005622 -0.046328 -0.000213 0.000024 25 26 27 28 29 30 1 C 0.002469 0.002458 -0.033514 0.171046 0.185780 0.457961 2 C 0.000067 -0.000506 0.004356 -0.175328 -0.018416 -0.052255 3 C 0.000064 0.000789 -0.002070 0.073096 -0.007530 0.040564 4 C -0.000442 -0.000914 -0.006625 -0.014434 0.014497 0.014005 5 C 0.000188 0.000193 0.001569 0.000323 0.000485 0.001005 6 C -0.000015 0.000133 -0.000665 0.000542 -0.000043 0.001020 7 C 0.000003 -0.000079 -0.001461 0.002685 -0.002242 0.028469 8 C 0.000009 0.000138 0.010426 0.042981 -0.026417 -0.015057 9 H 0.000000 0.000000 -0.000088 -0.000345 -0.000016 0.000699 10 H 0.000000 0.000000 0.000003 -0.000002 0.000000 0.000003 11 H 0.000000 -0.000000 0.000003 0.000000 0.000000 0.000000 12 H -0.000000 0.000001 -0.000001 -0.000001 -0.000000 0.000000 13 H 0.000003 -0.000001 -0.000048 -0.000161 0.000026 -0.000013 14 O 0.000000 -0.000000 -0.000217 -0.022706 0.016047 0.000841 15 H -0.000000 0.000000 0.000004 0.002743 -0.002362 -0.000211 16 H -0.000000 0.000002 -0.000039 0.004994 -0.000124 0.006922 17 C -0.008377 0.015831 -0.077190 0.090012 -0.137576 -0.126460 18 C 0.028024 -0.049755 0.484418 0.037358 0.002228 0.028481 19 C -0.082933 0.440562 -0.056521 -0.020597 0.002223 0.019176 20 C 0.456633 -0.077564 0.026394 0.000163 0.000253 -0.002600 21 C -0.091314 0.029427 -0.004305 0.047072 -0.012620 -0.005622 22 C 0.036037 -0.019746 -0.010081 -0.131583 0.032535 -0.046328 23 H -0.000392 0.000090 -0.000372 -0.001094 -0.000804 -0.000213 24 H -0.005249 -0.000391 0.000097 0.000085 -0.000003 0.000024 25 H 0.573085 -0.005260 -0.000409 0.000006 0.000000 -0.000002 26 H -0.005260 0.571550 -0.005440 0.000024 -0.000001 -0.000051 27 H -0.000409 -0.005440 0.565204 0.000814 -0.000173 0.007243 28 O 0.000006 0.000024 0.000814 8.097635 0.231525 -0.036071 29 H 0.000000 -0.000001 -0.000173 0.231525 0.462946 -0.006789 30 H -0.000002 -0.000051 0.007243 -0.036071 -0.006789 0.593268 Mulliken charges: 1 1 C -0.303794 2 C -0.119956 3 C 0.983824 4 C -0.233092 5 C -0.188287 6 C -0.101076 7 C -0.234063 8 C -0.600222 9 H 0.117732 10 H 0.100131 11 H 0.099530 12 H 0.100147 13 H 0.101307 14 O -0.448648 15 H 0.301533 16 H 0.107049 17 C 1.102961 18 C -0.310954 19 C -0.203573 20 C -0.087090 21 C -0.210186 22 C -0.439019 23 H 0.114840 24 H 0.098122 25 H 0.097805 26 H 0.098511 27 H 0.098686 28 O -0.400781 29 H 0.266570 30 H 0.091990 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.211804 2 C -0.012907 3 C 0.983824 4 C -0.131785 5 C -0.088139 6 C -0.001545 7 C -0.133933 8 C -0.482489 14 O -0.147115 17 C 1.102961 18 C -0.212268 19 C -0.105063 20 C 0.010715 21 C -0.112064 22 C -0.324179 28 O -0.134211 Electronic spatial extent (au): = 3612.0127 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5237 Y= -1.4922 Z= 1.4733 Tot= 3.2812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.3959 YY= -92.0735 ZZ= -88.5745 XY= -6.2990 XZ= 4.0861 YZ= 4.3709 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7145 YY= -0.3922 ZZ= 3.1068 XY= -6.2990 XZ= 4.0861 YZ= 4.3709 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7790 YYY= 12.6278 ZZZ= 2.5044 XYY= -18.5143 XXY= -21.5626 XXZ= 8.4860 XZZ= -5.7663 YZZ= 8.8600 YYZ= 12.1140 XYZ= -0.4834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2950.4945 YYYY= -1420.4600 ZZZZ= -502.5058 XXXY= -39.6917 XXXZ= 117.5043 YYYX= -44.3155 YYYZ= 34.2036 ZZZX= 17.1157 ZZZY= 6.8372 XXYY= -672.9654 XXZZ= -553.6138 YYZZ= -312.3125 XXYZ= 23.3435 YYXZ= -31.1050 ZZXY= -10.5712 N-N= 1.049992161040D+03 E-N=-3.713475425385D+03 KE= 6.896907349717D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C14H14O2\BESSELMAN\25-Jul -2021\0\\#N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=chloroform) Geom =Connectivity\\C14H14O2 S,S-hydrobenzoin (PCM=chloroform)\\0,1\C\C,1,1 .545876289\C,2,1.512884574,1,113.8511185\C,3,1.394909777,2,120.3804936 ,1,106.943009,0\C,4,1.392059132,3,120.71825,2,-179.350916,0\C,5,1.3910 6162,4,120.042579,3,-0.28284165,0\C,6,1.392977785,5,119.6514203,4,-0.0 9193294,0\C,7,1.390396461,6,120.200229,5,0.22935684,0\H,8,1.083349845, 7,119.8651121,6,-179.177401,0\H,7,1.083725139,6,120.0231303,5,-179.666 8861,0\H,6,1.083529681,5,120.188636,4,-179.7802418,0\H,5,1.083572858,4 ,119.8147545,3,-179.9920824,0\H,4,1.084394387,3,119.5815585,8,-179.596 9403,0\O,2,1.439039519,1,104.2961127,3,-122.3558643,0\H,14,0.964495487 ,2,108.8886827,1,-170.2622931,0\H,2,1.095142278,1,107.7240656,3,121.51 59378,0\C,1,1.511368966,2,112.9639441,3,-64.16654536,0\C,17,1.39425000 8,1,120.483795,2,103.1092174,0\C,18,1.392070748,17,120.7174828,1,-178. 9978498,0\C,19,1.391032425,18,120.0537687,17,-0.37065706,0\C,20,1.3927 70735,19,119.6126,18,-0.08951039,0\C,21,1.390654594,20,120.2098629,19, 0.29563295,0\H,22,1.082974951,21,119.9496289,20,-179.0004585,0\H,21,1. 083797487,20,120.022279,19,-179.4716843,0\H,20,1.083609888,19,120.2023 656,18,-179.6741051,0\H,19,1.083606121,18,119.7970355,17,-179.9518325, 0\H,18,1.084147274,17,119.5968474,22,-179.3004501,0\O,1,1.427817662,2, 109.0880459,3,174.5942804,0\H,28,0.968115967,1,106.1967056,2,-41.77879 815,0\H,1,1.097001727,2,107.3672871,3,55.99690014,0\\Version=ES64L-G16 RevC.01\State=1-A\HF=-692.5775076\RMSD=5.441e-09\Dipole=0.5968368,0.14 70937,1.1351794\Quadrupole=0.3521985,2.9075575,-3.259756,-1.4788084,-5 .6491387,-1.6632151\PG=C01 [X(C14H14O2)]\\@ The archive entry for this job was punched. HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 2 hours 1 minutes 41.4 seconds. Elapsed time: 0 days 0 hours 10 minutes 28.6 seconds. File lengths (MBytes): RWF= 241 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 25 15:53:27 2021.