Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632996/Gau-9570.inp" -scrdir="/scratch/webmo-13362/632996/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9571. 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 R,R-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 1.51286 B3 1.39752 B4 1.39039 B5 1.39298 B6 1.39106 B7 1.39206 B8 1.08439 B9 1.08357 B10 1.08353 B11 1.08373 B12 1.08335 B13 1.43908 B14 0.9645 B15 1.09514 B16 1.51137 B17 1.39426 B18 1.39207 B19 1.39104 B20 1.39277 B21 1.39066 B22 1.08297 B23 1.0838 B24 1.08361 B25 1.08361 B26 1.08415 B27 1.4278 B28 0.96811 B29 1.09701 A1 113.85199 A2 120.76408 A3 120.53071 A4 120.20063 A5 119.65122 A6 120.04253 A7 119.69979 A8 120.14258 A9 120.15893 A10 119.77635 A11 119.5992 A12 104.2957 A13 108.88583 A14 107.72404 A15 112.96263 A16 120.48348 A17 120.71755 A18 120.05381 A19 119.61243 A20 120.20995 A21 119.94848 A22 120.02259 A23 120.20242 A24 119.79704 A25 119.59626 A26 109.08938 A27 106.19867 A28 107.36528 D1 72.92008 D2 -179.48767 D3 -0.00578 D4 -0.23006 D5 0.09301 D6 -179.82669 D7 -179.61595 D8 -179.91708 D9 -179.90207 D10 -178.81161 D11 122.35577 D12 170.25438 D13 -121.51871 D14 64.16298 D15 -103.10346 D16 178.99788 D17 0.37063 D18 0.08985 D19 -0.29606 D20 179.00069 D21 179.47134 D22 179.67394 D23 179.9518 D24 179.29969 D25 -174.59692 D26 41.77857 D27 -55.99823 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 1.545879 3 6 0 1.383654 0.000000 2.157644 4 6 0 2.180065 1.147903 2.124130 5 6 0 3.455132 1.139368 2.678502 6 6 0 3.952304 -0.017298 3.274611 7 6 0 3.164479 -1.162986 3.316773 8 6 0 1.887105 -1.151153 2.763583 9 1 0 1.276647 -2.046571 2.802043 10 1 0 3.540880 -2.065275 3.784031 11 1 0 4.945538 -0.022802 3.707615 12 1 0 4.061658 2.036922 2.647122 13 1 0 1.793688 2.054282 1.673756 14 8 0 -0.746312 1.178009 1.901226 15 1 0 -0.919852 1.163287 2.849868 16 1 0 -0.545339 -0.889260 1.879275 17 6 0 0.606480 -1.252497 -0.589631 18 6 0 1.897257 -1.232984 -1.116383 19 6 0 2.468377 -2.388651 -1.641841 20 6 0 1.748250 -3.578730 -1.652742 21 6 0 0.454643 -3.605101 -1.137289 22 6 0 -0.111814 -2.450080 -0.609091 23 1 0 -1.123853 -2.471491 -0.224186 24 1 0 -0.115571 -4.526677 -1.150253 25 1 0 2.188510 -4.478517 -2.065980 26 1 0 3.472405 -2.356354 -2.048153 27 1 0 2.461113 -0.307002 -1.117650 28 8 0 -1.343286 0.127051 -0.466951 29 1 0 -1.764777 0.789082 0.099885 30 1 0 0.585505 0.867988 -0.327415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545879 0.000000 3 C 2.563187 1.512863 0.000000 4 C 3.253044 2.530759 1.397525 0.000000 5 C 4.517795 3.810372 2.420842 1.390395 0.000000 6 C 5.132648 4.313875 2.801049 2.412909 1.392982 7 C 4.729423 3.808219 2.422283 2.780589 2.406803 8 C 3.538885 2.523712 1.394912 2.404243 2.777127 9 H 3.697259 2.719601 2.148291 3.388273 3.861511 10 H 5.578717 4.670387 3.400606 3.864143 3.391059 11 H 6.181041 5.397404 3.884578 3.394969 2.151981 12 H 5.258647 4.675345 3.400051 2.145756 1.083726 13 H 3.199820 2.730154 2.149965 1.083350 2.146388 14 O 2.357827 1.439082 2.447491 2.935009 4.272913 15 H 3.212648 1.974779 2.671807 3.183774 4.378404 16 H 2.149385 1.095140 2.142262 3.411425 4.556080 17 C 1.511367 2.548915 3.117734 3.950011 4.951417 18 C 2.523122 3.493919 3.535999 4.031070 4.738795 19 C 3.807123 4.686160 4.617181 5.174251 5.664448 20 C 4.312220 5.108313 5.240160 6.065664 6.628240 21 C 3.807477 4.516951 4.971559 6.017057 6.787723 22 C 2.527130 3.264856 3.986745 5.066427 6.034526 23 H 2.724257 3.241056 4.250762 5.434195 6.513909 24 H 4.671964 5.270037 5.803505 6.942074 7.714490 25 H 5.395828 6.155665 6.208373 7.015247 7.461573 26 H 4.669575 5.525130 5.253951 5.599812 5.878914 27 H 2.720380 3.639466 3.461606 3.564390 4.182204 28 O 1.427797 2.423230 3.786930 4.491085 5.826103 29 H 1.935733 2.414122 3.843129 4.448381 5.832617 30 H 1.097005 2.146031 2.750629 2.937864 4.164606 6 7 8 9 10 6 C 0.000000 7 C 1.391059 0.000000 8 C 2.410772 1.392064 0.000000 9 H 3.391225 2.146994 1.084395 0.000000 10 H 2.150113 1.083574 2.147534 2.468077 0.000000 11 H 1.083530 2.150569 3.393874 4.286778 2.480039 12 H 2.150702 3.390099 3.860838 4.945220 4.288565 13 H 3.393199 3.863856 3.386925 4.284548 4.947392 14 O 5.039041 4.772663 3.619881 3.911745 5.695951 15 H 5.031111 4.723484 3.639105 3.889740 5.585195 16 H 4.789162 3.987991 2.601418 2.347445 4.659216 17 C 5.258576 4.670264 3.590865 3.547270 5.329187 18 C 4.998193 4.611249 3.880842 4.049832 5.235290 19 C 5.656576 5.155062 4.612704 4.613604 5.540300 20 C 6.466874 5.704175 5.041462 4.734452 5.921366 21 C 6.676138 5.757239 4.826034 4.315442 6.009602 22 C 6.125244 5.272866 4.130111 3.704926 5.726235 23 H 6.635662 5.713175 4.442513 3.886003 6.163648 24 H 7.514089 6.482860 5.542832 4.869275 6.616290 25 H 7.178813 6.396819 5.872552 5.517563 6.471110 26 H 5.833807 5.504668 5.207541 5.333078 5.839845 27 H 4.647530 4.570726 4.013234 4.448938 5.318261 28 O 6.485630 6.025007 4.744005 4.719640 6.836097 29 H 6.588941 6.201330 4.918947 4.959117 7.061889 30 H 5.009357 4.904699 3.914762 4.331956 5.851689 11 12 13 14 15 11 H 0.000000 12 H 2.479587 0.000000 13 H 4.287776 2.468083 0.000000 14 O 6.091153 4.940715 2.696516 0.000000 15 H 6.045274 5.061599 3.088755 0.964497 0.000000 16 H 5.851778 5.511493 3.765332 2.077131 2.301143 17 C 6.229438 5.764990 4.179374 3.733868 4.471672 18 C 5.833310 5.435153 4.312971 4.680525 5.423040 19 C 6.352184 6.365489 5.584626 5.967295 6.653706 20 C 7.183363 7.441521 6.542054 6.440504 7.062505 21 C 7.514925 7.691862 6.459383 5.792496 6.365861 22 C 7.078307 6.939307 5.397370 4.457275 5.066926 23 H 7.634962 7.447129 5.709365 4.240137 4.764770 24 H 8.336582 8.657375 7.411432 6.500215 7.001680 25 H 7.796729 8.256692 7.537835 7.506543 8.102926 26 H 6.383138 6.457066 6.010358 6.773986 7.461259 27 H 5.434733 4.714789 3.716593 4.648273 5.416075 28 O 7.549752 6.523686 4.258809 2.658788 3.500624 29 H 7.661801 6.480190 4.091512 2.105556 2.901092 30 H 6.007068 4.722067 2.621389 2.614706 3.528233 16 17 18 19 20 16 H 0.000000 17 C 2.748477 0.000000 18 C 3.880514 1.394258 0.000000 19 C 4.871234 2.421705 1.392067 0.000000 20 C 4.996893 2.800929 2.410893 1.391038 0.000000 21 C 4.180361 2.420274 2.776420 2.406126 1.392769 22 C 2.969186 1.396613 2.403130 2.779880 2.413068 23 H 2.694936 2.147917 3.384823 3.862735 3.393483 24 H 4.753267 3.399399 3.860187 3.389632 2.150565 25 H 5.993474 3.884537 3.394119 2.150757 1.083610 26 H 5.806834 3.399899 2.147381 1.083607 2.150177 27 H 4.284780 2.147657 1.084148 2.146647 3.390973 28 O 2.678504 2.391608 3.573875 4.715708 4.969558 29 H 2.733147 3.204112 4.356438 5.572359 5.872890 30 H 3.039114 2.136740 2.599472 3.984799 4.783489 21 22 23 24 25 21 C 0.000000 22 C 1.390662 0.000000 23 H 2.147203 1.082974 0.000000 24 H 1.083797 2.145956 2.469417 0.000000 25 H 2.152118 3.395375 4.288602 2.479852 0.000000 26 H 3.390564 3.863458 4.946281 4.288368 2.480379 27 H 3.860539 3.386941 4.281971 4.944292 4.286628 28 O 4.196530 2.859778 2.619066 4.861211 6.020111 29 H 5.075950 3.705010 3.338734 5.704386 6.933040 30 H 4.547697 3.402230 3.752957 5.501908 5.846140 26 27 28 29 30 26 H 0.000000 27 H 2.467466 0.000000 28 O 5.644323 3.883975 0.000000 29 H 6.475793 4.532321 0.968113 0.000000 30 H 4.657415 2.350102 2.070916 2.390112 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 -0.605948 1.470540 -0.508086 2 6 0 0.579177 1.465734 0.484485 3 6 0 1.518265 0.292474 0.310330 4 6 0 2.388565 0.229357 -0.781306 5 6 0 3.242112 -0.856341 -0.942287 6 6 0 3.237829 -1.894743 -0.013792 7 6 0 2.378283 -1.837743 1.078443 8 6 0 1.526655 -0.748341 1.238992 9 1 0 0.860886 -0.708270 2.094011 10 1 0 2.372781 -2.638107 1.808868 11 1 0 3.904231 -2.739860 -0.139183 12 1 0 3.913137 -0.891967 -1.792533 13 1 0 2.405850 1.040291 -1.499452 14 8 0 1.239864 2.723453 0.255153 15 1 0 1.900146 2.859581 0.944900 16 1 0 0.164995 1.453037 1.498203 17 6 0 -1.534336 0.292279 -0.323620 18 6 0 -1.488998 -0.788429 -1.203376 19 6 0 -2.327446 -1.885415 -1.025959 20 6 0 -3.228858 -1.909188 0.033229 21 6 0 -3.287556 -0.829701 0.911333 22 6 0 -2.445775 0.262986 0.734184 23 1 0 -2.506193 1.107153 1.409880 24 1 0 -3.993328 -0.837463 1.733794 25 1 0 -3.886320 -2.759544 0.170522 26 1 0 -2.280230 -2.716939 -1.719171 27 1 0 -0.793896 -0.772894 -2.035223 28 8 0 -1.351080 2.676801 -0.339813 29 1 0 -0.699025 3.384239 -0.232121 30 1 0 -0.185124 1.437893 -1.520638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7353350 0.4274405 0.3175062 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 1049.9952435219 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 6.88D-15 for 717. Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 1790 729. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 717. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1258 466. Error on total polarization charges = 0.01516 SCF Done: E(RB3LYP) = -692.577507607 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 0.14784082D+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= 3.55D-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 = 96.9960 Anisotropy = 28.3819 XX= 97.8349 YX= -12.1194 ZX= -3.7417 XY= -15.1050 YY= 104.8512 ZY= 2.4333 XZ= -3.4132 YZ= 1.5693 ZZ= 88.3019 Eigenvalues: 85.9286 89.1421 115.9173 2 C Isotropic = 94.8312 Anisotropy = 23.5803 XX= 100.8804 YX= 5.9303 ZX= -5.0251 XY= 11.0923 YY= 101.5366 ZY= -4.1490 XZ= -4.5483 YZ= -0.0414 ZZ= 82.0766 Eigenvalues: 80.9281 93.0142 110.5514 3 C Isotropic = 34.7127 Anisotropy = 195.9175 XX= 65.0060 YX= 87.7019 ZX= 55.5841 XY= 88.1780 YY= 1.3722 ZY= 33.9377 XZ= 67.3314 YZ= 35.0640 ZZ= 37.7598 Eigenvalues: -61.0157 -0.1706 165.3243 4 C Isotropic = 51.6431 Anisotropy = 190.9016 XX= 102.5221 YX= 50.0078 ZX= 56.3618 XY= 42.8129 YY= 17.7440 ZY= 81.0544 XZ= 53.5095 YZ= 88.2207 ZZ= 34.6631 Eigenvalues: -58.9017 34.9200 178.9108 5 C Isotropic = 49.5396 Anisotropy = 187.0564 XX= 68.2848 YX= 48.3600 ZX= 97.7640 XY= 46.0933 YY= 68.0859 ZY= 32.1073 XZ= 100.6123 YZ= 32.9015 ZZ= 12.2481 Eigenvalues: -62.8607 37.2356 174.2438 6 C Isotropic = 49.9498 Anisotropy = 186.5492 XX= 70.1596 YX= 90.4965 ZX= 57.6724 XY= 93.0823 YY= 5.4688 ZY= 26.6525 XZ= 59.3716 YZ= 23.9775 ZZ= 74.2210 Eigenvalues: -61.0064 36.5398 174.3159 7 C Isotropic = 50.4422 Anisotropy = 185.1756 XX= 106.1661 YX= 45.2492 ZX= 50.9518 XY= 44.4343 YY= 13.2640 ZY= 83.2715 XZ= 50.1399 YZ= 83.4907 ZZ= 31.8965 Eigenvalues: -61.3202 38.7542 173.8926 8 C Isotropic = 49.4408 Anisotropy = 172.0861 XX= 65.2613 YX= 50.5427 ZX= 90.2473 XY= 36.2235 YY= 73.3407 ZY= 26.4372 XZ= 93.5367 YZ= 33.7827 ZZ= 9.7204 Eigenvalues: -58.5299 42.6875 164.1649 9 H Isotropic = 25.0898 Anisotropy = 8.3339 XX= 24.9102 YX= -2.5427 ZX= 2.3459 XY= -3.6960 YY= 26.1968 ZY= -3.1156 XZ= 2.2828 YZ= -2.1834 ZZ= 24.1624 Eigenvalues: 22.1919 22.4318 30.6457 10 H Isotropic = 24.6352 Anisotropy = 5.4602 XX= 25.4155 YX= -2.8012 ZX= -1.7912 XY= -3.1083 YY= 24.4047 ZY= 0.0012 XZ= -1.4644 YZ= -0.0972 ZZ= 24.0856 Eigenvalues: 21.4271 24.2032 28.2754 11 H Isotropic = 24.3960 Anisotropy = 4.2368 XX= 23.8601 YX= -0.7772 ZX= -2.2239 XY= -0.8202 YY= 23.8946 ZY= -1.7812 XZ= -1.6411 YZ= -2.0493 ZZ= 25.4333 Eigenvalues: 21.2913 24.6762 27.2205 12 H Isotropic = 24.1625 Anisotropy = 5.2780 XX= 23.7278 YX= -2.3294 ZX= -1.1185 XY= -2.5757 YY= 25.9984 ZY= -1.3090 XZ= -0.4603 YZ= -1.4230 ZZ= 22.7613 Eigenvalues: 20.9960 23.8103 27.6811 13 H Isotropic = 23.8625 Anisotropy = 9.8194 XX= 26.0701 YX= -2.3578 ZX= -4.6679 XY= -3.4300 YY= 23.0847 ZY= 2.2709 XZ= -3.1475 YZ= 2.3216 ZZ= 22.4326 Eigenvalues: 19.8549 21.3238 30.4087 14 O Isotropic = 257.5141 Anisotropy = 53.2417 XX= 279.8965 YX= 35.8549 ZX= 15.1659 XY= 4.0269 YY= 257.5471 ZY= 2.1288 XZ= 5.8498 YZ= -2.2063 ZZ= 235.0987 Eigenvalues: 231.7124 247.8213 293.0086 15 H Isotropic = 30.2434 Anisotropy = 16.6727 XX= 31.5424 YX= 6.3967 ZX= 8.3179 XY= 4.4645 YY= 28.8266 ZY= 2.1748 XZ= 6.6883 YZ= 3.6847 ZZ= 30.3612 Eigenvalues: 22.7975 26.5742 41.3585 16 H Isotropic = 27.1673 Anisotropy = 5.5717 XX= 26.1525 YX= 2.8863 ZX= -2.1398 XY= 0.7206 YY= 27.5154 ZY= -2.9818 XZ= -1.2885 YZ= -0.8097 ZZ= 27.8340 Eigenvalues: 24.8258 25.7943 30.8818 17 C Isotropic = 36.0023 Anisotropy = 194.1582 XX= 62.2455 YX= -82.4646 ZX= 61.8534 XY= -83.1978 YY= -6.4838 ZY= -33.8202 XZ= 70.8349 YZ= -32.1645 ZZ= 52.2451 Eigenvalues: -62.8351 5.4009 165.4411 18 C Isotropic = 48.9150 Anisotropy = 172.6270 XX= 59.4857 YX= -45.9356 ZX= 94.1603 XY= -31.7115 YY= 68.8441 ZY= -27.5924 XZ= 98.5009 YZ= -36.2713 ZZ= 18.4153 Eigenvalues: -59.5460 42.2913 163.9996 19 C Isotropic = 50.7453 Anisotropy = 184.6293 XX= 104.4217 YX= -38.2625 ZX= 55.4945 XY= -36.8882 YY= 4.7296 ZY= -82.5028 XZ= 56.0651 YZ= -83.2151 ZZ= 43.0846 Eigenvalues: -61.3436 39.7481 173.8316 20 C Isotropic = 50.3446 Anisotropy = 185.6202 XX= 68.2066 YX= -86.0023 ZX= 61.5645 XY= -87.6459 YY= 0.8302 ZY= -25.5453 XZ= 62.8503 YZ= -23.0290 ZZ= 81.9971 Eigenvalues: -60.5124 37.4549 174.0914 21 C Isotropic = 49.9591 Anisotropy = 186.3251 XX= 61.2847 YX= -42.1407 ZX= 102.5700 XY= -39.7944 YY= 64.3072 ZY= -33.9928 XZ= 104.6501 YZ= -35.1126 ZZ= 24.2855 Eigenvalues: -62.4639 38.1654 174.1758 22 C Isotropic = 51.2138 Anisotropy = 191.9984 XX= 99.6748 YX= -42.2224 ZX= 61.7217 XY= -37.2947 YY= 7.2229 ZY= -80.1934 XZ= 59.4738 YZ= -88.3777 ZZ= 46.7437 Eigenvalues: -59.9122 34.3410 179.2127 23 H Isotropic = 23.8484 Anisotropy = 10.0291 XX= 26.0671 YX= 2.3300 ZX= -4.6426 XY= 3.6226 YY= 23.0256 ZY= -2.2631 XZ= -3.3978 YZ= -2.3138 ZZ= 22.4525 Eigenvalues: 19.7957 21.2150 30.5345 24 H Isotropic = 24.2009 Anisotropy = 5.2495 XX= 23.7587 YX= 2.1647 ZX= -1.2363 XY= 2.4533 YY= 26.2144 ZY= 1.3115 XZ= -0.5998 YZ= 1.3754 ZZ= 22.6295 Eigenvalues: 20.9838 23.9183 27.7006 25 H Isotropic = 24.4268 Anisotropy = 4.2728 XX= 24.0570 YX= 0.5744 ZX= -2.3557 XY= 0.6872 YY= 24.1004 ZY= 1.8381 XZ= -1.8217 YZ= 2.0991 ZZ= 25.1231 Eigenvalues: 21.2954 24.7097 27.2754 26 H Isotropic = 24.6725 Anisotropy = 5.6018 XX= 25.6136 YX= 2.7163 ZX= -1.8974 XY= 3.1071 YY= 24.5036 ZY= 0.0929 XZ= -1.5991 YZ= 0.1085 ZZ= 23.9002 Eigenvalues: 21.4489 24.1615 28.4070 27 H Isotropic = 25.0887 Anisotropy = 8.4759 XX= 24.9507 YX= 2.5057 ZX= 2.3553 XY= 3.8544 YY= 26.3338 ZY= 3.2647 XZ= 2.0556 YZ= 2.2447 ZZ= 23.9816 Eigenvalues: 22.1385 22.3883 30.7393 28 O Isotropic = 270.6621 Anisotropy = 33.6943 XX= 280.4661 YX= -8.8345 ZX= -3.7479 XY= 4.5701 YY= 285.9993 ZY= 8.0149 XZ= -23.3466 YZ= 17.3556 ZZ= 245.5208 Eigenvalues: 238.1640 280.6973 293.1249 29 H Isotropic = 28.4301 Anisotropy = 15.6386 XX= 31.3816 YX= 4.5000 ZX= 0.9879 XY= 5.6166 YY= 35.3167 ZY= 1.0050 XZ= 2.6014 YZ= -0.4028 ZZ= 18.5919 Eigenvalues: 18.3346 28.0997 38.8558 30 H Isotropic = 27.0423 Anisotropy = 5.8698 XX= 25.9623 YX= -3.3087 ZX= -2.0229 XY= -0.7141 YY= 27.0945 ZY= 2.9629 XZ= -1.6960 YZ= 0.7122 ZZ= 28.0699 Eigenvalues: 24.3733 25.7980 30.9555 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 -- -19.14321 -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 -1.05196 -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 -0.38144 Alpha occ. eigenvalues -- -0.37261 -0.36992 -0.35748 -0.35013 -0.34893 Alpha occ. eigenvalues -- -0.33866 -0.30655 -0.29191 -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 -- 0.06139 0.06526 0.07096 0.07307 0.08382 Alpha virt. eigenvalues -- 0.08760 0.09434 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 0.18492 Alpha virt. eigenvalues -- 0.18727 0.19337 0.19700 0.19918 0.20529 Alpha virt. eigenvalues -- 0.20626 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 -- 0.25189 0.25472 0.25732 0.26022 0.26304 Alpha virt. eigenvalues -- 0.26807 0.27225 0.27517 0.27720 0.28138 Alpha virt. eigenvalues -- 0.28533 0.29953 0.30297 0.31080 0.31282 Alpha virt. eigenvalues -- 0.31840 0.32146 0.32624 0.32795 0.33090 Alpha virt. eigenvalues -- 0.33549 0.34019 0.34965 0.35899 0.36268 Alpha virt. eigenvalues -- 0.37124 0.37694 0.38537 0.40090 0.40429 Alpha virt. eigenvalues -- 0.42346 0.45198 0.46142 0.47003 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 0.56333 Alpha virt. eigenvalues -- 0.56856 0.57573 0.58042 0.58708 0.58962 Alpha virt. eigenvalues -- 0.59274 0.61014 0.61283 0.62530 0.63041 Alpha virt. eigenvalues -- 0.63200 0.63758 0.64219 0.64595 0.64901 Alpha virt. eigenvalues -- 0.65107 0.65872 0.66084 0.66607 0.67462 Alpha virt. eigenvalues -- 0.68081 0.68377 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 0.83673 0.83770 0.84179 Alpha virt. eigenvalues -- 0.84974 0.85488 0.85967 0.86348 0.87919 Alpha virt. eigenvalues -- 0.89262 0.90193 0.93242 0.93561 0.94800 Alpha virt. eigenvalues -- 0.98154 0.99253 1.00002 1.00490 1.02306 Alpha virt. eigenvalues -- 1.03432 1.04542 1.05709 1.06367 1.10772 Alpha virt. eigenvalues -- 1.11651 1.12548 1.13040 1.13467 1.14792 Alpha virt. eigenvalues -- 1.16076 1.17092 1.18027 1.18921 1.19494 Alpha virt. eigenvalues -- 1.19893 1.21377 1.22367 1.22572 1.23097 Alpha virt. eigenvalues -- 1.24102 1.24721 1.26232 1.27040 1.27967 Alpha virt. eigenvalues -- 1.29206 1.30458 1.31992 1.32560 1.33345 Alpha virt. eigenvalues -- 1.33792 1.34144 1.34654 1.35469 1.36045 Alpha virt. eigenvalues -- 1.36574 1.37371 1.38059 1.39494 1.40204 Alpha virt. eigenvalues -- 1.40842 1.42020 1.43926 1.46673 1.47319 Alpha virt. eigenvalues -- 1.48178 1.48863 1.50004 1.51139 1.52813 Alpha virt. eigenvalues -- 1.53877 1.54673 1.54880 1.55796 1.56628 Alpha virt. eigenvalues -- 1.57669 1.58207 1.59872 1.62226 1.62928 Alpha virt. eigenvalues -- 1.64023 1.64965 1.65102 1.67011 1.67662 Alpha virt. eigenvalues -- 1.68774 1.69029 1.71950 1.73126 1.76371 Alpha virt. eigenvalues -- 1.77340 1.78383 1.79863 1.80198 1.81000 Alpha virt. eigenvalues -- 1.85927 1.87843 1.91465 1.92645 1.93947 Alpha virt. eigenvalues -- 1.94791 1.96510 1.98436 2.00946 2.02533 Alpha virt. eigenvalues -- 2.05895 2.09358 2.12307 2.14855 2.16252 Alpha virt. eigenvalues -- 2.18513 2.19799 2.21430 2.24049 2.25036 Alpha virt. eigenvalues -- 2.29813 2.33298 2.33830 2.34488 2.34833 Alpha virt. eigenvalues -- 2.35472 2.37410 2.39514 2.40955 2.43183 Alpha virt. eigenvalues -- 2.47499 2.49789 2.54124 2.59854 2.60292 Alpha virt. eigenvalues -- 2.62147 2.66209 2.66747 2.67060 2.67664 Alpha virt. eigenvalues -- 2.68662 2.70008 2.72415 2.74036 2.74423 Alpha virt. eigenvalues -- 2.75026 2.76164 2.77066 2.77742 2.78512 Alpha virt. eigenvalues -- 2.79456 2.81372 2.84025 2.84518 2.84621 Alpha virt. eigenvalues -- 2.85269 2.87767 2.89748 2.91365 2.92641 Alpha virt. eigenvalues -- 2.93086 2.94084 2.96945 2.97674 2.98571 Alpha virt. eigenvalues -- 3.00588 3.01975 3.03938 3.05108 3.07092 Alpha virt. eigenvalues -- 3.09242 3.11356 3.12315 3.13000 3.14262 Alpha virt. eigenvalues -- 3.15854 3.17754 3.18393 3.20165 3.20548 Alpha virt. eigenvalues -- 3.23143 3.23904 3.25768 3.27285 3.27822 Alpha virt. eigenvalues -- 3.29109 3.29868 3.30181 3.30505 3.31782 Alpha virt. eigenvalues -- 3.33066 3.33691 3.33977 3.36375 3.37797 Alpha virt. eigenvalues -- 3.38671 3.40076 3.41613 3.43779 3.44762 Alpha virt. eigenvalues -- 3.46291 3.47416 3.48428 3.49929 3.50833 Alpha virt. eigenvalues -- 3.53071 3.54252 3.56491 3.57298 3.57422 Alpha virt. eigenvalues -- 3.58125 3.58402 3.58899 3.59435 3.59968 Alpha virt. eigenvalues -- 3.61485 3.63209 3.63767 3.64543 3.65402 Alpha virt. eigenvalues -- 3.65536 3.68322 3.69969 3.70626 3.70812 Alpha virt. eigenvalues -- 3.73542 3.74570 3.74834 3.75380 3.76320 Alpha virt. eigenvalues -- 3.77202 3.77916 3.78515 3.80266 3.81034 Alpha virt. eigenvalues -- 3.82975 3.83724 3.86641 3.89686 3.90709 Alpha virt. eigenvalues -- 3.91410 3.92989 3.93628 3.93650 3.94052 Alpha virt. eigenvalues -- 3.94819 3.95246 3.97553 3.98608 4.00410 Alpha virt. eigenvalues -- 4.03951 4.05135 4.10397 4.11554 4.12091 Alpha virt. eigenvalues -- 4.18006 4.21181 4.25054 4.34465 4.41885 Alpha virt. eigenvalues -- 4.53582 4.54399 4.58180 4.59049 4.65135 Alpha virt. eigenvalues -- 4.68769 4.83049 4.83547 4.89992 4.90847 Alpha virt. eigenvalues -- 5.12978 5.16677 5.29638 5.30181 5.45960 Alpha virt. eigenvalues -- 5.52340 5.80722 5.83549 6.90091 6.92681 Alpha virt. eigenvalues -- 7.00485 7.04349 7.07017 7.10760 7.16240 Alpha virt. eigenvalues -- 7.26013 7.35891 7.38285 23.69702 23.69845 Alpha virt. eigenvalues -- 23.88602 23.97563 24.00397 24.00989 24.05052 Alpha virt. eigenvalues -- 24.05852 24.10116 24.11489 24.12351 24.12682 Alpha virt. eigenvalues -- 24.15882 24.19793 49.99888 50.02793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.780165 -0.199703 -0.749495 -0.257397 0.136940 -0.097680 2 C -0.199703 11.294796 -4.193584 0.868874 -1.261719 0.096938 3 C -0.749495 -4.193584 11.458673 -1.352513 1.021513 -0.872360 4 C -0.257397 0.868874 -1.352513 10.847920 -1.683694 0.351567 5 C 0.136940 -1.261719 1.021513 -1.683694 7.430053 0.167699 6 C -0.097680 0.096938 -0.872360 0.351567 0.167699 5.581198 7 C 0.104333 -0.303187 0.333409 -1.047768 0.725246 0.097855 8 C -0.092106 0.755344 -1.628345 -1.753215 -0.706082 0.386029 9 H -0.006399 -0.049558 -0.062038 -0.005332 -0.000171 0.025827 10 H -0.000017 0.004980 0.014293 -0.021159 0.030389 -0.080310 11 H -0.000034 0.000973 -0.006912 0.029757 -0.086738 0.455593 12 H 0.000644 0.001170 0.038687 -0.081435 0.451008 -0.088073 13 H -0.011054 0.007754 -0.074258 0.454365 -0.097975 0.028676 14 O -0.016918 0.297686 -0.134947 -0.054441 0.082341 0.003038 15 H -0.037400 -0.011276 0.124614 -0.074888 -0.004659 -0.000700 16 H -0.124748 0.342477 -0.012804 -0.032735 0.011426 -0.000794 17 C -4.187091 -0.965529 0.669892 0.516347 -0.216040 0.061733 18 C -0.004393 -0.912535 0.451945 0.005671 0.233440 -0.019498 19 C -0.015365 0.113345 -0.127252 -0.125238 0.022478 -0.005111 20 C 0.027472 -0.099113 0.075178 -0.005513 0.012995 -0.005472 21 C -0.713580 0.140606 -0.012746 -0.002889 -0.002548 0.007285 22 C 0.987868 0.444327 -0.059541 0.011470 -0.059145 0.006614 23 H -0.007383 -0.012013 0.011377 0.000648 -0.000076 0.000028 24 H 0.000869 0.000997 -0.001444 -0.000265 0.000003 0.000016 25 H 0.002469 0.000067 0.000064 0.000009 0.000003 -0.000015 26 H 0.002458 -0.000507 0.000789 0.000138 -0.000079 0.000133 27 H -0.033517 0.004359 -0.002069 0.010428 -0.001461 -0.000665 28 O 0.171076 -0.175335 0.073100 0.042970 0.002684 0.000542 29 H 0.185763 -0.018400 -0.007547 -0.026409 -0.002242 -0.000043 30 H 0.457966 -0.052231 0.040557 -0.015067 0.028459 0.001021 7 8 9 10 11 12 1 C 0.104333 -0.092106 -0.006399 -0.000017 -0.000034 0.000644 2 C -0.303187 0.755344 -0.049558 0.004980 0.000973 0.001170 3 C 0.333409 -1.628345 -0.062038 0.014293 -0.006912 0.038687 4 C -1.047768 -1.753215 -0.005332 -0.021159 0.029757 -0.081435 5 C 0.725246 -0.706082 -0.000171 0.030389 -0.086738 0.451008 6 C 0.097855 0.386029 0.025827 -0.080310 0.455593 -0.088073 7 C 6.330628 -0.295174 -0.054721 0.439829 -0.081013 0.025488 8 C -0.295174 9.273306 0.476253 -0.046459 0.029553 -0.006481 9 H -0.054721 0.476253 0.563666 -0.005278 -0.000401 0.000095 10 H 0.439829 -0.046459 -0.005278 0.569261 -0.005214 -0.000383 11 H -0.081013 0.029553 -0.000401 -0.005214 0.570618 -0.005222 12 H 0.025488 -0.006481 0.000095 -0.000383 -0.005222 0.570111 13 H -0.015639 0.044779 -0.000379 0.000089 -0.000382 -0.005438 14 O -0.010254 -0.030807 0.000343 0.000023 0.000000 0.000091 15 H -0.003216 0.024185 0.000245 0.000000 -0.000002 -0.000001 16 H 0.029665 0.037032 0.008133 -0.000048 -0.000003 0.000025 17 C -0.138394 -0.316229 0.010728 0.000171 0.000124 -0.001425 18 C 0.128676 -0.272313 -0.006470 -0.000503 -0.000375 0.000807 19 C -0.002951 0.109116 0.002218 -0.000069 0.000138 0.000475 20 C -0.000530 -0.008764 -0.001220 0.000132 -0.000004 0.000022 21 C 0.033565 0.032555 -0.000169 -0.000084 -0.000003 0.000001 22 C -0.110615 0.218246 0.003591 0.000208 0.000014 -0.000304 23 H -0.001046 -0.004203 -0.000077 0.000000 -0.000000 -0.000000 24 H 0.000367 0.000717 0.000002 0.000000 0.000000 -0.000000 25 H 0.000188 -0.000442 0.000003 -0.000000 0.000000 0.000000 26 H 0.000193 -0.000914 -0.000001 0.000001 -0.000000 0.000000 27 H 0.001570 -0.006628 -0.000048 -0.000001 0.000003 0.000003 28 O 0.000323 -0.014433 -0.000161 -0.000001 0.000000 -0.000002 29 H 0.000485 0.014495 0.000026 -0.000000 0.000000 0.000000 30 H 0.001003 0.014017 -0.000013 0.000000 0.000000 0.000003 13 14 15 16 17 18 1 C -0.011054 -0.016918 -0.037400 -0.124748 -4.187091 -0.004393 2 C 0.007754 0.297686 -0.011276 0.342477 -0.965529 -0.912535 3 C -0.074258 -0.134947 0.124614 -0.012804 0.669892 0.451945 4 C 0.454365 -0.054441 -0.074888 -0.032735 0.516347 0.005671 5 C -0.097975 0.082341 -0.004659 0.011426 -0.216040 0.233440 6 C 0.028676 0.003038 -0.000700 -0.000794 0.061733 -0.019498 7 C -0.015639 -0.010254 -0.003216 0.029665 -0.138394 0.128676 8 C 0.044779 -0.030807 0.024185 0.037032 -0.316229 -0.272313 9 H -0.000379 0.000343 0.000245 0.008133 0.010728 -0.006470 10 H 0.000089 0.000023 0.000000 -0.000048 0.000171 -0.000503 11 H -0.000382 0.000000 -0.000002 -0.000003 0.000124 -0.000375 12 H -0.005438 0.000091 -0.000001 0.000025 -0.001425 0.000807 13 H 0.545252 0.001284 -0.000288 -0.000267 0.014569 -0.008116 14 O 0.001284 8.144583 0.238629 -0.054247 -0.027607 0.016002 15 H -0.000288 0.238629 0.435444 -0.003817 0.008528 -0.002595 16 H -0.000267 -0.054247 -0.003817 0.597117 0.093532 0.036285 17 C 0.014569 -0.027607 0.008528 0.093532 12.561120 -0.813267 18 C -0.008116 0.016002 -0.002595 0.036285 -0.813267 9.387094 19 C -0.001295 -0.001229 -0.000386 -0.000892 0.433487 -0.318996 20 C -0.000115 0.000384 0.000079 0.000982 -0.802573 0.422190 21 C 0.000080 -0.003876 0.000179 0.007413 0.582916 -0.456929 22 C 0.000376 0.005102 0.005573 -0.054151 -2.352902 -2.134493 23 H -0.000000 -0.000493 0.000046 0.001594 -0.027967 0.058855 24 H -0.000000 -0.000003 0.000000 0.000010 0.036780 -0.010402 25 H 0.000000 0.000000 -0.000000 -0.000000 -0.008376 0.028026 26 H 0.000000 -0.000000 0.000000 0.000002 0.015830 -0.049753 27 H -0.000088 -0.000217 0.000004 -0.000039 -0.077188 0.484412 28 O -0.000345 -0.022699 0.002742 0.004989 0.090065 0.037393 29 H -0.000016 0.016046 -0.002362 -0.000124 -0.137580 0.002220 30 H 0.000699 0.000838 -0.000211 0.006921 -0.126460 0.028478 19 20 21 22 23 24 1 C -0.015365 0.027472 -0.713580 0.987868 -0.007383 0.000869 2 C 0.113345 -0.099113 0.140606 0.444327 -0.012013 0.000997 3 C -0.127252 0.075178 -0.012746 -0.059541 0.011377 -0.001444 4 C -0.125238 -0.005513 -0.002889 0.011470 0.000648 -0.000265 5 C 0.022478 0.012995 -0.002548 -0.059145 -0.000076 0.000003 6 C -0.005111 -0.005472 0.007285 0.006614 0.000028 0.000016 7 C -0.002951 -0.000530 0.033565 -0.110615 -0.001046 0.000367 8 C 0.109116 -0.008764 0.032555 0.218246 -0.004203 0.000717 9 H 0.002218 -0.001220 -0.000169 0.003591 -0.000077 0.000002 10 H -0.000069 0.000132 -0.000084 0.000208 0.000000 0.000000 11 H 0.000138 -0.000004 -0.000003 0.000014 -0.000000 0.000000 12 H 0.000475 0.000022 0.000001 -0.000304 -0.000000 -0.000000 13 H -0.001295 -0.000115 0.000080 0.000376 -0.000000 -0.000000 14 O -0.001229 0.000384 -0.003876 0.005102 -0.000493 -0.000003 15 H -0.000386 0.000079 0.000179 0.005573 0.000046 0.000000 16 H -0.000892 0.000982 0.007413 -0.054151 0.001594 0.000010 17 C 0.433487 -0.802573 0.582916 -2.352902 -0.027967 0.036780 18 C -0.318996 0.422190 -0.456929 -2.134493 0.058855 -0.010402 19 C 6.018415 0.074614 0.412855 -0.699006 -0.014837 0.027172 20 C 0.074614 5.497798 0.176071 0.378797 0.027597 -0.087207 21 C 0.412855 0.176071 6.338106 -0.650041 -0.093559 0.452340 22 C -0.699006 0.378797 -0.650041 10.309431 0.406920 -0.080114 23 H -0.014837 0.027597 -0.093559 0.406920 0.548002 -0.005467 24 H 0.027172 -0.087207 0.452340 -0.080114 -0.005467 0.572944 25 H -0.082933 0.456632 -0.091312 0.036035 -0.000392 -0.005249 26 H 0.440563 -0.077564 0.029426 -0.019745 0.000090 -0.000391 27 H -0.056516 0.026393 -0.004303 -0.010080 -0.000372 0.000097 28 O -0.020594 0.000161 0.047056 -0.131659 -0.001095 0.000085 29 H 0.002222 0.000254 -0.012618 0.032551 -0.000804 -0.000003 30 H 0.019175 -0.002599 -0.005624 -0.046328 -0.000213 0.000024 25 26 27 28 29 30 1 C 0.002469 0.002458 -0.033517 0.171076 0.185763 0.457966 2 C 0.000067 -0.000507 0.004359 -0.175335 -0.018400 -0.052231 3 C 0.000064 0.000789 -0.002069 0.073100 -0.007547 0.040557 4 C 0.000009 0.000138 0.010428 0.042970 -0.026409 -0.015067 5 C 0.000003 -0.000079 -0.001461 0.002684 -0.002242 0.028459 6 C -0.000015 0.000133 -0.000665 0.000542 -0.000043 0.001021 7 C 0.000188 0.000193 0.001570 0.000323 0.000485 0.001003 8 C -0.000442 -0.000914 -0.006628 -0.014433 0.014495 0.014017 9 H 0.000003 -0.000001 -0.000048 -0.000161 0.000026 -0.000013 10 H -0.000000 0.000001 -0.000001 -0.000001 -0.000000 0.000000 11 H 0.000000 -0.000000 0.000003 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000003 -0.000002 0.000000 0.000003 13 H 0.000000 0.000000 -0.000088 -0.000345 -0.000016 0.000699 14 O 0.000000 -0.000000 -0.000217 -0.022699 0.016046 0.000838 15 H -0.000000 0.000000 0.000004 0.002742 -0.002362 -0.000211 16 H -0.000000 0.000002 -0.000039 0.004989 -0.000124 0.006921 17 C -0.008376 0.015830 -0.077188 0.090065 -0.137580 -0.126460 18 C 0.028026 -0.049753 0.484412 0.037393 0.002220 0.028478 19 C -0.082933 0.440563 -0.056516 -0.020594 0.002222 0.019175 20 C 0.456632 -0.077564 0.026393 0.000161 0.000254 -0.002599 21 C -0.091312 0.029426 -0.004303 0.047056 -0.012618 -0.005624 22 C 0.036035 -0.019745 -0.010080 -0.131659 0.032551 -0.046328 23 H -0.000392 0.000090 -0.000372 -0.001095 -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 -0.005441 0.000024 -0.000001 -0.000051 27 H -0.000409 -0.005441 0.565202 0.000814 -0.000173 0.007243 28 O 0.000006 0.000024 0.000814 8.097625 0.231528 -0.036072 29 H 0.000000 -0.000001 -0.000173 0.231528 0.462940 -0.006788 30 H -0.000002 -0.000051 0.007243 -0.036072 -0.006788 0.593264 Mulliken charges: 1 1 C -0.303745 2 C -0.120003 3 C 0.983761 4 C -0.600203 5 C -0.234049 6 C -0.101069 7 C -0.188314 8 C -0.233029 9 H 0.101308 10 H 0.100148 11 H 0.099531 12 H 0.100131 13 H 0.117735 14 O -0.448652 15 H 0.301530 16 H 0.107066 17 C 1.102809 18 C -0.310856 19 C -0.203602 20 C -0.087076 21 C -0.210170 22 C -0.439000 23 H 0.114840 24 H 0.098122 25 H 0.097806 26 H 0.098511 27 H 0.098687 28 O -0.400787 29 H 0.266579 30 H 0.091992 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.211753 2 C -0.012937 3 C 0.983761 4 C -0.482468 5 C -0.133918 6 C -0.001538 7 C -0.088166 8 C -0.131721 14 O -0.147121 17 C 1.102809 18 C -0.212169 19 C -0.105091 20 C 0.010729 21 C -0.112048 22 C -0.324160 28 O -0.134208 Electronic spatial extent (au): = 3611.9533 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5234 Y= -1.4921 Z= 1.4734 Tot= 3.2810 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.3965 YY= -92.0726 ZZ= -88.5752 XY= 6.2977 XZ= -4.0864 YZ= 4.3715 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7151 YY= -0.3911 ZZ= 3.1062 XY= 6.2977 XZ= -4.0864 YZ= 4.3715 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.7760 YYY= 12.6282 ZZZ= 2.5050 XYY= 18.5108 XXY= -21.5607 XXZ= 8.4860 XZZ= 5.7669 YZZ= 8.8617 YYZ= 12.1158 XYZ= 0.4847 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2950.3768 YYYY= -1420.4939 ZZZZ= -502.4854 XXXY= 39.6859 XXXZ= -117.5092 YYYX= 44.3031 YYYZ= 34.2096 ZZZX= -17.1150 ZZZY= 6.8377 XXYY= -672.9635 XXZZ= -553.5968 YYZZ= -312.3147 XXYZ= 23.3444 YYXZ= 31.1045 ZZXY= 10.5711 N-N= 1.049995243522D+03 E-N=-3.713481551783D+03 KE= 6.896906698812D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\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 R,R-hydrobenzoin (PCM=chloroform)\\0,1\C\C,1,1 .545878893\C,2,1.512863267,1,113.8519933\C,3,1.397524598,2,120.7640783 ,1,72.92008193,0\C,4,1.390394732,3,120.5307127,2,-179.4876671,0\C,5,1. 39298242,4,120.2006316,3,-0.00577597,0\C,6,1.391059172,5,119.6512184,4 ,-0.23006073,0\C,7,1.392064276,6,120.0425349,5,0.09301145,0\H,8,1.0843 94548,7,119.6997943,6,-179.8266928,0\H,7,1.083574402,6,120.1425841,5,- 179.6159452,0\H,6,1.083530005,5,120.1589334,4,-179.9170756,0\H,5,1.083 725991,4,119.7763452,3,-179.9020671,0\H,4,1.083349621,3,119.5992005,8, -178.81161,0\O,2,1.439082194,1,104.2957004,3,122.3557676,0\H,14,0.9644 96799,2,108.8858313,1,170.2543821,0\H,2,1.095140231,1,107.7240392,3,-1 21.5187123,0\C,1,1.511367251,2,112.9626256,3,64.16297993,0\C,17,1.3942 58202,1,120.4834834,2,-103.1034604,0\C,18,1.392066854,17,120.7175537,1 ,178.9978783,0\C,19,1.39103845,18,120.0538066,17,0.37063363,0\C,20,1.3 92768564,19,119.6124269,18,0.08985113,0\C,21,1.390662396,20,120.209947 7,19,-0.29606412,0\H,22,1.082974304,21,119.9484798,20,179.0006868,0\H, 21,1.083797242,20,120.0225903,19,179.4713368,0\H,20,1.083610159,19,120 .2024169,18,179.6739418,0\H,19,1.08360712,18,119.7970365,17,179.951795 9,0\H,18,1.08414831,17,119.5962579,22,179.2996879,0\O,1,1.427796589,2, 109.0893802,3,-174.5969247,0\H,28,0.968112501,1,106.1986652,2,41.77857 334,0\H,1,1.097005113,2,107.3652821,3,-55.99822699,0\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-692.5775076\RMSD=5.448e-09\Dipole=0.5967176,-0. 1471744,1.1351217\Quadrupole=0.3536592,2.9069288,-3.2605881,1.4786429, -5.6486658,1.6628503\PG=C01 [X(C14H14O2)]\\@ The archive entry for this job was punched. K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 2 hours 2 minutes 44.4 seconds. Elapsed time: 0 days 0 hours 10 minutes 33.6 seconds. File lengths (MBytes): RWF= 241 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 25 15:55:00 2021.