Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556643/Gau-17158.inp" -scrdir="/scratch/webmo-13362/556643/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17159. 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 2-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------- #N B3LYP/6-31G(d) NMR SCRF=(PCM,Solvent=Methanol) Geom=Connectivity ------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,72=3,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 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; ----------------------------------------- C16H14O2 trans aldol condensation product ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 7 A9 8 D8 0 C 11 B11 6 A10 7 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 14 B18 15 A17 16 D16 0 H 19 B19 14 A18 15 D17 0 H 18 B20 19 A19 14 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 17 A21 18 D20 0 H 15 B23 16 A22 17 D21 0 O 13 B24 14 A23 15 D22 0 H 12 B25 13 A24 14 D23 0 H 11 B26 12 A25 13 D24 0 H 5 B27 6 A26 7 D25 0 H 4 B28 5 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.42851 B2 1.35649 B3 1.40186 B4 1.39304 B5 1.40675 B6 1.41447 B7 1.40911 B8 1.08557 B9 1.08574 B10 1.4543 B11 1.35353 B12 1.4749 B13 1.50218 B14 1.40554 B15 1.39178 B16 1.3989 B17 1.39644 B18 1.40485 B19 1.08472 B20 1.08631 B21 1.08654 B22 1.0865 B23 1.08491 B24 1.23685 B25 1.08394 B26 1.08939 B27 1.08712 B28 1.08344 B29 1.09046 B30 1.09599 B31 1.09598 A1 118.56971 A2 124.78972 A3 119.33445 A4 122.07832 A5 117.48249 A6 119.56969 A7 118.52091 A8 120.05736 A9 123.61375 A10 128.23707 A11 120.45232 A12 118.98816 A13 117.82123 A14 120.78961 A15 119.97078 A16 119.83192 A17 118.74607 A18 120.69028 A19 119.6904 A20 120.10792 A21 120.08687 A22 120.84149 A23 119.46212 A24 118.61078 A25 116.13935 A26 119.06162 A27 119.54849 A28 105.71864 A29 111.21014 A30 111.19953 D1 0.00783 D2 179.98592 D3 -0.00967 D4 0.03275 D5 -0.01167 D6 -179.98747 D7 179.98929 D8 179.99293 D9 -0.3175 D10 179.21456 D11 176.80009 D12 165.58154 D13 179.65732 D14 -0.63581 D15 0.00607 D16 0.72152 D17 178.41698 D18 179.48983 D19 -179.84732 D20 179.93152 D21 179.54608 D22 -13.58135 D23 -4.51636 D24 -0.81953 D25 -179.9631 D26 -179.99679 D27 179.94238 D28 -61.26378 D29 61.14424 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.428511 3 6 0 1.191319 0.000000 2.077223 4 6 0 2.444356 0.000157 1.448639 5 6 0 3.598895 0.000438 2.228118 6 6 0 3.551109 0.000771 3.634053 7 6 0 2.274807 0.000096 4.243798 8 6 0 1.119312 -0.000122 3.484493 9 1 0 0.140240 -0.000452 3.953413 10 1 0 2.189214 0.000145 5.326161 11 6 0 4.799639 0.001178 4.379816 12 6 0 4.973661 0.006893 5.722103 13 6 0 6.330494 -0.011157 6.300047 14 6 0 6.487480 0.069135 7.791842 15 6 0 7.740779 -0.257087 8.338062 16 6 0 7.956764 -0.196916 9.711662 17 6 0 6.923316 0.204739 10.564647 18 6 0 5.676999 0.544191 10.034072 19 6 0 5.457554 0.473066 8.657697 20 1 0 4.485818 0.756553 8.267854 21 1 0 4.873989 0.866134 10.691034 22 1 0 7.090223 0.254893 11.637124 23 1 0 8.928429 -0.460883 10.119921 24 1 0 8.534353 -0.559618 7.662980 25 8 0 7.336440 -0.106320 5.586732 26 1 0 4.123160 0.002890 6.394080 27 1 0 5.707790 -0.003172 3.778138 28 1 0 4.566531 0.000329 1.732636 29 1 0 2.528918 -0.000147 0.368504 30 1 0 -1.049683 -0.001056 -0.295421 31 1 0 0.491231 0.895908 -0.396516 32 1 0 0.493132 -0.894939 -0.396324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428511 0.000000 3 C 2.394597 1.356491 0.000000 4 C 2.841378 2.444438 1.401863 0.000000 5 C 4.232796 3.686654 2.412300 1.393036 0.000000 6 C 5.081015 4.180286 2.827071 2.449681 1.406747 7 C 4.815035 3.619473 2.422394 2.800297 2.411675 8 C 3.659857 2.340923 1.409112 2.429083 2.779714 9 H 3.955900 2.528794 2.150548 3.403358 3.865092 10 H 5.758528 4.470383 3.398734 3.885907 3.403685 11 C 6.497640 5.634424 4.280410 3.760208 2.464060 12 C 7.581544 6.570562 5.252743 4.965876 3.754724 13 C 8.931174 7.987937 6.651578 6.215976 4.903302 14 C 10.139279 9.087583 7.791725 7.522489 6.269264 15 C 11.380204 10.379193 9.064195 8.693816 7.385996 16 C 12.556482 11.487360 10.202680 9.934940 8.662182 17 C 12.632735 11.464868 10.243734 10.158964 8.977262 18 C 11.541537 10.323766 9.150351 9.189974 8.096117 19 C 10.245214 9.070271 7.856666 7.827741 6.709506 20 H 9.436756 8.214107 7.053369 7.158310 6.151159 21 H 11.781518 10.502395 9.407975 9.595567 8.602107 22 H 13.629339 12.431894 11.236269 11.200634 10.039098 23 H 13.503409 12.468756 11.169614 10.837292 9.534008 24 H 11.483449 10.583806 9.243051 8.718913 7.362752 25 O 9.222051 8.433591 7.077462 6.408404 5.026025 26 H 7.608201 6.454249 5.218329 5.222622 4.198821 27 H 6.844940 6.172489 4.826141 4.009561 2.617253 28 H 4.884181 4.576647 3.392756 2.141093 1.087116 29 H 2.555626 2.742087 2.169998 1.083440 2.145464 30 H 1.090463 2.018361 3.263668 3.905132 5.289379 31 H 1.095985 2.091574 2.722528 2.832253 4.165111 32 H 1.095978 2.091439 2.721547 2.830611 4.163552 6 7 8 9 10 6 C 0.000000 7 C 1.414474 0.000000 8 C 2.436391 1.382646 0.000000 9 H 3.425787 2.154228 1.085573 0.000000 10 H 2.172093 1.085742 2.129889 2.466319 0.000000 11 C 1.454301 2.528494 3.787665 4.678869 2.776669 12 C 2.526588 3.077214 4.456787 5.146870 2.812466 13 C 3.851317 4.547184 5.923164 6.620124 4.254266 14 C 5.090595 5.508176 6.882970 7.417940 4.955748 15 C 6.304564 6.834179 8.213829 8.778337 6.321202 16 C 7.509075 7.888028 9.250248 9.710513 7.248178 17 C 7.710157 7.848800 9.157347 9.474209 7.063662 18 C 6.765720 6.737821 7.997861 8.241769 5.884307 19 C 5.393941 5.462242 6.768034 7.115359 4.690932 20 H 4.787171 4.653368 5.898005 6.170211 3.807901 21 H 7.231864 7.005186 8.172040 8.279788 6.061339 22 H 8.754373 8.826915 10.108520 10.363728 7.994563 23 H 8.437724 8.888870 10.257851 10.745701 8.283098 24 H 6.432652 7.154439 8.529690 9.194274 6.784898 25 O 4.260652 5.237836 6.563792 7.379988 5.154917 26 H 2.818687 2.835513 4.181962 4.671244 2.209210 27 H 2.161492 3.464423 4.597865 5.570309 3.844056 28 H 2.155567 3.399696 3.866823 4.952161 4.308719 29 H 3.421795 3.883616 3.419996 4.307825 4.969281 30 H 6.050459 5.626433 4.358015 4.412314 6.487884 31 H 5.139028 5.051350 4.032318 4.455170 6.036105 32 H 5.137846 5.050365 4.031568 4.454757 6.035288 11 12 13 14 15 11 C 0.000000 12 C 1.353533 0.000000 13 C 2.455800 1.474903 0.000000 14 C 3.807275 2.565023 1.502180 0.000000 15 C 4.938088 3.817050 2.490561 1.405537 0.000000 16 C 6.199617 4.985681 3.783963 2.432136 1.391778 17 C 6.542444 5.224034 4.311017 2.810123 2.416446 18 C 5.747629 4.401869 3.831242 2.431081 2.788850 19 C 4.353825 3.011508 2.560275 1.404853 2.418348 20 H 3.973150 2.698302 2.804367 2.169282 3.409863 21 H 6.370648 5.043660 4.708696 3.412313 3.875125 22 H 7.614437 6.287194 5.397440 3.896665 3.401346 23 H 7.085846 5.932943 4.641440 3.414543 2.151062 24 H 5.004172 4.094687 2.648658 2.145139 1.084905 25 O 2.811327 2.369360 1.236852 2.369394 2.784967 26 H 2.124826 1.083938 2.209380 2.747387 4.115073 27 H 1.089392 2.077991 2.597662 4.089373 4.999043 28 H 2.657425 4.010193 4.896217 6.356789 7.333060 29 H 4.609425 5.885392 7.045232 8.413142 9.525931 30 H 7.488152 8.514185 9.897844 11.055206 12.323750 31 H 6.494326 7.636755 8.931053 10.182719 11.409566 32 H 6.493115 7.636989 8.927332 10.193514 11.367707 16 17 18 19 20 16 C 0.000000 17 C 1.398901 0.000000 18 C 2.418784 1.396440 0.000000 19 C 2.793880 2.420107 1.395573 0.000000 20 H 3.878292 3.394282 2.140919 1.084718 0.000000 21 H 3.404813 2.157119 1.086311 2.151630 2.456519 22 H 2.159266 1.086545 2.156541 3.404437 4.287955 23 H 1.086503 2.159007 3.404312 3.880378 4.964785 24 H 2.159226 3.405782 3.873621 3.394493 4.299861 25 O 4.172296 5.004705 4.791216 3.646468 4.007370 26 H 5.073735 5.027449 3.994617 2.669388 2.051965 27 H 6.348396 6.897640 6.279910 4.909126 4.714653 28 H 8.671646 9.143339 8.393020 6.998134 6.579322 29 H 10.807165 11.104685 10.179878 8.804065 8.173236 30 H 13.464626 13.474129 12.338719 11.078234 10.224747 31 H 12.613631 12.727786 11.653886 10.335470 9.541879 32 H 12.584293 12.755370 11.736130 10.415960 9.681785 21 22 23 24 25 21 H 0.000000 22 H 2.486040 0.000000 23 H 4.304141 2.488622 0.000000 24 H 4.959853 4.306130 2.490302 0.000000 25 O 5.750064 6.066164 4.817671 2.439525 0.000000 26 H 4.446656 6.029633 6.098163 4.624407 3.314952 27 H 7.017055 7.983820 7.127428 4.836433 2.436012 28 H 9.005391 10.224124 9.464958 7.157244 4.747402 29 H 10.620943 12.159454 11.672881 9.465074 7.096015 30 H 12.511759 14.446772 14.430992 12.470039 10.243919 31 H 11.922383 13.739217 13.550743 11.478930 9.146617 32 H 12.050843 13.771260 13.488294 11.389735 9.124130 26 27 28 29 30 26 H 0.000000 27 H 3.058471 0.000000 28 H 4.682483 2.342342 0.000000 29 H 6.232911 4.661634 2.452085 0.000000 30 H 8.456226 7.890332 5.971170 3.639668 0.000000 31 H 7.752457 6.741555 4.684380 2.353792 1.785828 32 H 7.751954 6.738994 4.682580 2.351604 1.785913 31 32 31 H 0.000000 32 H 1.790848 0.000000 Stoichiometry C16H14O2 Framework group C1[X(C16H14O2)] Deg. of freedom 90 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 -6.720594 -0.147400 0.007074 2 8 0 -5.593838 -1.018529 -0.103377 3 6 0 -4.349944 -0.479722 -0.053554 4 6 0 -4.075598 0.886390 0.100364 5 6 0 -2.751162 1.316573 0.137268 6 6 0 -1.671581 0.421693 0.024883 7 6 0 -1.975091 -0.951120 -0.130045 8 6 0 -3.284200 -1.394362 -0.168527 9 1 0 -3.516099 -2.448207 -0.287279 10 1 0 -1.173971 -1.678302 -0.220867 11 6 0 -0.315969 0.946143 0.072408 12 6 0 0.849789 0.263438 -0.011094 13 6 0 2.139422 0.977272 0.040160 14 6 0 3.413342 0.181552 0.017758 15 6 0 4.611401 0.868571 -0.243384 16 6 0 5.828164 0.193491 -0.271685 17 6 0 5.869586 -1.182925 -0.025337 18 6 0 4.688284 -1.875513 0.248325 19 6 0 3.467101 -1.200209 0.265668 20 1 0 2.565038 -1.756888 0.495893 21 1 0 4.715968 -2.942585 0.449977 22 1 0 6.818575 -1.711730 -0.044426 23 1 0 6.744895 0.736664 -0.483947 24 1 0 4.563808 1.937083 -0.425142 25 8 0 2.194165 2.212091 0.085194 26 1 0 0.857042 -0.812973 -0.138405 27 1 0 -0.232419 2.025852 0.190824 28 1 0 -2.547248 2.377696 0.256678 29 1 0 -4.875596 1.611434 0.190673 30 1 0 -7.598783 -0.790438 -0.059227 31 1 0 -6.722947 0.377814 0.969014 32 1 0 -6.738580 0.582840 -0.809990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5645996 0.1302561 0.1206628 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1109.8008487587 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 298 RedAO= T EigKep= 4.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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= 19248267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 982. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1003 991. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 982. Iteration 1 A^-1*A deviation from orthogonality is 6.31D-15 for 2522 982. Error on total polarization charges = 0.01022 SCF Done: E(RB3LYP) = -768.572858706 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 298 NBasis= 298 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 298 NOA= 63 NOB= 63 NVA= 235 NVB= 235 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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= 4.93D-13 3.33D-08 XBig12= 1.16D+02 2.47D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.93D-13 3.33D-08 XBig12= 3.76D-01 2.05D-01. 3 vectors produced by pass 2 Test12= 4.93D-13 3.33D-08 XBig12= 1.46D-03 1.75D-02. 3 vectors produced by pass 3 Test12= 4.93D-13 3.33D-08 XBig12= 5.83D-06 9.36D-04. 3 vectors produced by pass 4 Test12= 4.93D-13 3.33D-08 XBig12= 1.67D-08 5.93D-05. 3 vectors produced by pass 5 Test12= 4.93D-13 3.33D-08 XBig12= 6.23D-11 2.28D-06. 2 vectors produced by pass 6 Test12= 4.93D-13 3.33D-08 XBig12= 1.34D-13 7.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 136.3524 Anisotropy = 68.3807 XX= 160.0738 YX= -34.5253 ZX= -4.3471 XY= -31.4815 YY= 131.0886 ZY= 1.8062 XZ= -3.9780 YZ= 1.8242 ZZ= 117.8948 Eigenvalues: 109.4659 117.6519 181.9395 2 O Isotropic = 222.3684 Anisotropy = 104.8349 XX= 195.5557 YX= 43.2769 ZX= 5.8609 XY= 80.9444 YY= 180.9254 ZY= -13.5752 XZ= 10.3378 YZ= -13.3574 ZZ= 290.6240 Eigenvalues: 124.2660 250.5807 292.2583 3 C Isotropic = 35.1652 Anisotropy = 132.1718 XX= -33.2857 YX= -9.7598 ZX= 0.3704 XY= -16.4305 YY= 16.9041 ZY= -12.1014 XZ= -0.4359 YZ= -12.2073 ZZ= 121.8771 Eigenvalues: -36.5518 18.7676 123.2797 4 C Isotropic = 84.6365 Anisotropy = 144.6644 XX= 38.1578 YX= 38.7038 ZX= 5.7484 XY= 21.2706 YY= 36.6564 ZY= -16.7891 XZ= 3.8020 YZ= -16.9658 ZZ= 179.0953 Eigenvalues: 6.0281 66.8020 181.0794 5 C Isotropic = 58.3164 Anisotropy = 155.6600 XX= 44.6161 YX= -10.3499 ZX= -0.1286 XY= -10.7009 YY= -29.2578 ZY= -21.9260 XZ= -0.0239 YZ= -21.7112 ZZ= 159.5910 Eigenvalues: -33.1545 46.0140 162.0897 6 C Isotropic = 69.4262 Anisotropy = 167.0607 XX= -2.1188 YX= -13.0480 ZX= 0.1565 XY= -11.2960 YY= 31.6497 ZY= -17.1774 XZ= 0.6827 YZ= -17.6541 ZZ= 178.7478 Eigenvalues: -6.1864 33.6651 180.8000 7 C Isotropic = 68.5695 Anisotropy = 164.8599 XX= 16.7660 YX= 38.8733 ZX= 5.9043 XY= 36.0451 YY= 12.7502 ZY= -19.5597 XZ= 5.6912 YZ= -19.2382 ZZ= 176.1924 Eigenvalues: -24.3912 51.6237 178.4761 8 C Isotropic = 77.3975 Anisotropy = 134.8829 XX= 63.9991 YX= -9.9867 ZX= -0.1874 XY= -6.9324 YY= 3.0329 ZY= -18.8579 XZ= 0.2453 YZ= -18.7229 ZZ= 165.1606 Eigenvalues: -0.2157 65.0888 167.3194 9 H Isotropic = 25.3427 Anisotropy = 6.1941 XX= 29.2377 YX= -1.0345 ZX= -0.2029 XY= -0.8621 YY= 25.5062 ZY= 0.4336 XZ= -0.0769 YZ= 0.4769 ZZ= 21.2841 Eigenvalues: 21.2354 25.3205 29.4721 10 H Isotropic = 24.2041 Anisotropy = 7.9639 XX= 28.0999 YX= 2.7967 ZX= 0.2341 XY= 1.9474 YY= 25.4152 ZY= 0.5099 XZ= 0.4247 YZ= 0.5890 ZZ= 19.0972 Eigenvalues: 19.0479 24.0510 29.5134 11 C Isotropic = 49.0656 Anisotropy = 156.0373 XX= 25.1981 YX= -38.9001 ZX= -3.5647 XY= -22.0215 YY= -28.5510 ZY= -20.6802 XZ= 0.4420 YZ= -22.0034 ZZ= 150.5498 Eigenvalues: -44.3764 38.4828 153.0905 12 C Isotropic = 80.4742 Anisotropy = 125.2750 XX= 70.3058 YX= -39.6862 ZX= -3.2501 XY= -30.3338 YY= 9.1080 ZY= -15.1503 XZ= -3.0622 YZ= -19.8272 ZZ= 162.0087 Eigenvalues: -8.5329 85.9646 163.9908 13 C Isotropic = 10.0110 Anisotropy = 148.3457 XX= -59.9785 YX= 7.9940 ZX= -1.9687 XY= 8.3848 YY= -18.1031 ZY= -5.3604 XZ= -6.9450 YZ= -12.7082 ZZ= 108.1147 Eigenvalues: -61.5668 -17.3083 108.9081 14 C Isotropic = 57.9908 Anisotropy = 164.1049 XX= -3.4981 YX= 30.3471 ZX= 15.2580 XY= 24.7129 YY= 19.7419 ZY= 21.2483 XZ= 25.9975 YZ= 36.2203 ZZ= 157.7285 Eigenvalues: -21.7707 28.3490 167.3941 15 C Isotropic = 66.5256 Anisotropy = 178.3313 XX= 46.4599 YX= 2.6873 ZX= 16.1593 XY= -6.0405 YY= -22.9401 ZY= 38.3864 XZ= 24.3172 YZ= 35.1795 ZZ= 176.0570 Eigenvalues: -29.8863 44.0500 185.4131 16 C Isotropic = 67.3272 Anisotropy = 167.8710 XX= -2.8579 YX= -31.6609 ZX= 28.2938 XY= -31.8719 YY= 34.7413 ZY= 30.4584 XZ= 28.4705 YZ= 30.6606 ZZ= 170.0983 Eigenvalues: -29.0007 51.7412 179.2412 17 C Isotropic = 63.3346 Anisotropy = 175.6255 XX= -14.2960 YX= 37.0102 ZX= 16.9394 XY= 38.1413 YY= 30.0613 ZY= 22.9401 XZ= 14.1935 YZ= 24.2028 ZZ= 174.2387 Eigenvalues: -35.7669 45.3525 180.4183 18 C Isotropic = 67.6204 Anisotropy = 167.1127 XX= 54.5152 YX= 5.4534 ZX= 14.3071 XY= 5.6718 YY= -21.8389 ZY= 37.9106 XZ= 13.5418 YZ= 37.3148 ZZ= 170.1847 Eigenvalues: -29.0441 52.8763 179.0288 19 C Isotropic = 67.6666 Anisotropy = 169.1327 XX= 0.7696 YX= -32.6303 ZX= 29.3295 XY= -16.8823 YY= 31.4458 ZY= 31.9671 XZ= 27.6289 YZ= 30.4956 ZZ= 170.7845 Eigenvalues: -21.4872 44.0653 180.4218 20 H Isotropic = 24.1948 Anisotropy = 7.6931 XX= 26.9622 YX= -3.1666 ZX= 0.4723 XY= -2.0907 YY= 26.1427 ZY= -0.6584 XZ= 0.6963 YZ= -1.1840 ZZ= 19.4795 Eigenvalues: 19.3467 23.9141 29.3236 21 H Isotropic = 24.6578 Anisotropy = 5.2608 XX= 28.0838 YX= -0.3750 ZX= -0.6740 XY= -0.2780 YY= 24.7417 ZY= -0.5129 XZ= -0.6223 YZ= -0.7509 ZZ= 21.1479 Eigenvalues: 20.9722 24.8362 28.1650 22 H Isotropic = 24.6126 Anisotropy = 4.7257 XX= 25.4624 YX= 1.1729 ZX= -0.6439 XY= 1.3332 YY= 26.7279 ZY= -1.0392 XZ= -0.8227 YZ= -1.0423 ZZ= 21.6474 Eigenvalues: 21.3816 24.6931 27.7630 23 H Isotropic = 24.6646 Anisotropy = 4.8915 XX= 26.0386 YX= -1.3728 ZX= -0.3016 XY= -1.4730 YY= 26.8042 ZY= -0.7402 XZ= -0.1706 YZ= -0.7586 ZZ= 21.1510 Eigenvalues: 21.0162 25.0520 27.9256 24 H Isotropic = 24.1072 Anisotropy = 7.1827 XX= 28.6797 YX= -0.2849 ZX= -0.9757 XY= -0.4451 YY= 23.8876 ZY= -0.2536 XZ= -1.6967 YZ= -0.3429 ZZ= 19.7544 Eigenvalues: 19.5308 23.8952 28.8957 25 O Isotropic = -157.1320 Anisotropy = 838.6554 XX= -241.4933 YX= -7.3332 ZX= -9.4480 XY= -16.8285 YY= -628.7148 ZY= -38.9634 XZ= -11.7860 YZ= -72.3459 ZZ= 398.8120 Eigenvalues: -632.1293 -241.2384 401.9716 26 H Isotropic = 24.7971 Anisotropy = 11.6028 XX= 32.0153 YX= -2.7332 ZX= -0.1449 XY= -1.5235 YY= 22.8921 ZY= -0.6616 XZ= 1.4467 YZ= -0.5380 ZZ= 19.4840 Eigenvalues: 19.3744 22.4846 32.5323 27 H Isotropic = 24.5654 Anisotropy = 8.1520 XX= 29.7401 YX= -1.5046 ZX= -0.3785 XY= -1.0597 YY= 23.1101 ZY= -0.0805 XZ= -0.5253 YZ= -0.0215 ZZ= 20.8459 Eigenvalues: 20.8167 22.8794 30.0001 28 H Isotropic = 24.8151 Anisotropy = 6.6451 XX= 29.2011 YX= -0.6013 ZX= -0.1775 XY= -0.2922 YY= 24.2800 ZY= 0.2717 XZ= -0.1269 YZ= 0.2968 ZZ= 20.9640 Eigenvalues: 20.9382 24.2618 29.2452 29 H Isotropic = 25.4585 Anisotropy = 7.2703 XX= 27.8295 YX= 2.8382 ZX= 0.2467 XY= 2.3442 YY= 27.5018 ZY= 0.6789 XZ= 0.2242 YZ= 0.6687 ZZ= 21.0443 Eigenvalues: 20.9745 25.0957 30.3054 30 H Isotropic = 28.1228 Anisotropy = 7.9316 XX= 33.3867 YX= 1.5155 ZX= 0.0830 XY= -0.7365 YY= 27.0597 ZY= 0.3507 XZ= -0.1522 YZ= 0.3369 ZZ= 23.9221 Eigenvalues: 23.8843 27.0736 33.4106 31 H Isotropic = 28.4278 Anisotropy = 7.9585 XX= 29.6142 YX= -2.8889 ZX= -3.3008 XY= -1.3502 YY= 27.7960 ZY= 2.8884 XZ= -2.9032 YZ= 2.1854 ZZ= 27.8732 Eigenvalues: 25.0712 26.4788 33.7334 32 H Isotropic = 28.4277 Anisotropy = 7.9989 XX= 29.7206 YX= -3.5946 ZX= 2.4964 XY= -2.0059 YY= 28.9206 ZY= -2.6550 XZ= 2.5007 YZ= -1.9197 ZZ= 26.6421 Eigenvalues: 25.0265 26.4963 33.7604 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18980 -19.12880 -10.27313 -10.26217 -10.23990 Alpha occ. eigenvalues -- -10.21034 -10.20367 -10.20318 -10.20251 -10.20175 Alpha occ. eigenvalues -- -10.20108 -10.19970 -10.19658 -10.19648 -10.19615 Alpha occ. eigenvalues -- -10.19576 -10.19558 -10.19000 -1.07432 -1.02600 Alpha occ. eigenvalues -- -0.86597 -0.86011 -0.80343 -0.76806 -0.75970 Alpha occ. eigenvalues -- -0.75133 -0.74423 -0.70568 -0.65287 -0.62186 Alpha occ. eigenvalues -- -0.61641 -0.60504 -0.57682 -0.54357 -0.53538 Alpha occ. eigenvalues -- -0.52137 -0.49215 -0.48635 -0.47198 -0.46542 Alpha occ. eigenvalues -- -0.45690 -0.45226 -0.43353 -0.43120 -0.42843 Alpha occ. eigenvalues -- -0.42573 -0.41334 -0.40510 -0.39172 -0.38920 Alpha occ. eigenvalues -- -0.37247 -0.36185 -0.35943 -0.35730 -0.34432 Alpha occ. eigenvalues -- -0.34193 -0.33239 -0.28314 -0.26312 -0.25970 Alpha occ. eigenvalues -- -0.25816 -0.25059 -0.21640 Alpha virt. eigenvalues -- -0.07903 -0.02182 -0.01013 -0.00673 0.03666 Alpha virt. eigenvalues -- 0.08844 0.09126 0.09705 0.10739 0.11344 Alpha virt. eigenvalues -- 0.13286 0.14101 0.15166 0.15931 0.16555 Alpha virt. eigenvalues -- 0.16879 0.17039 0.17237 0.17669 0.18843 Alpha virt. eigenvalues -- 0.19677 0.20321 0.22380 0.23632 0.26184 Alpha virt. eigenvalues -- 0.27074 0.27257 0.29838 0.30354 0.31028 Alpha virt. eigenvalues -- 0.33091 0.33632 0.34701 0.35593 0.38163 Alpha virt. eigenvalues -- 0.42307 0.44056 0.46977 0.48828 0.49981 Alpha virt. eigenvalues -- 0.50754 0.51717 0.52405 0.52975 0.53236 Alpha virt. eigenvalues -- 0.53965 0.55166 0.55341 0.55419 0.56406 Alpha virt. eigenvalues -- 0.57411 0.57621 0.57982 0.58307 0.58914 Alpha virt. eigenvalues -- 0.59412 0.59613 0.60051 0.60680 0.61126 Alpha virt. eigenvalues -- 0.61734 0.62668 0.63154 0.63545 0.65296 Alpha virt. eigenvalues -- 0.65892 0.66470 0.68938 0.69374 0.72081 Alpha virt. eigenvalues -- 0.73234 0.73834 0.76585 0.77044 0.79066 Alpha virt. eigenvalues -- 0.80196 0.81809 0.83234 0.83620 0.84094 Alpha virt. eigenvalues -- 0.84447 0.85191 0.85785 0.86324 0.86631 Alpha virt. eigenvalues -- 0.88132 0.89269 0.90377 0.91175 0.92616 Alpha virt. eigenvalues -- 0.93338 0.94058 0.94675 0.95648 0.98045 Alpha virt. eigenvalues -- 0.98633 0.99091 1.00427 1.02376 1.02932 Alpha virt. eigenvalues -- 1.03652 1.04945 1.06454 1.08119 1.10181 Alpha virt. eigenvalues -- 1.13132 1.14889 1.15814 1.17541 1.18004 Alpha virt. eigenvalues -- 1.20269 1.21649 1.23318 1.23902 1.24900 Alpha virt. eigenvalues -- 1.26112 1.29752 1.30698 1.32614 1.33772 Alpha virt. eigenvalues -- 1.36620 1.40215 1.40690 1.41380 1.42808 Alpha virt. eigenvalues -- 1.42975 1.43694 1.44552 1.44900 1.47761 Alpha virt. eigenvalues -- 1.48393 1.49447 1.50017 1.50623 1.51525 Alpha virt. eigenvalues -- 1.51772 1.57502 1.59215 1.67054 1.69166 Alpha virt. eigenvalues -- 1.72838 1.76225 1.78007 1.78767 1.80542 Alpha virt. eigenvalues -- 1.81396 1.81991 1.82633 1.84028 1.85481 Alpha virt. eigenvalues -- 1.88510 1.89015 1.90208 1.91547 1.92802 Alpha virt. eigenvalues -- 1.94888 1.96778 1.97762 1.98351 1.99799 Alpha virt. eigenvalues -- 2.02217 2.04589 2.05315 2.06280 2.08378 Alpha virt. eigenvalues -- 2.08860 2.10259 2.10921 2.13273 2.13389 Alpha virt. eigenvalues -- 2.13669 2.13921 2.16520 2.20336 2.21262 Alpha virt. eigenvalues -- 2.23427 2.24597 2.26335 2.27448 2.28785 Alpha virt. eigenvalues -- 2.30252 2.30512 2.33810 2.35404 2.37391 Alpha virt. eigenvalues -- 2.37852 2.43709 2.46160 2.49550 2.52192 Alpha virt. eigenvalues -- 2.54287 2.56152 2.58917 2.59854 2.61708 Alpha virt. eigenvalues -- 2.64070 2.64874 2.65609 2.66258 2.68075 Alpha virt. eigenvalues -- 2.71459 2.74581 2.74668 2.75595 2.77501 Alpha virt. eigenvalues -- 2.83706 2.87965 2.90557 2.93020 2.96295 Alpha virt. eigenvalues -- 2.97993 3.05970 3.13039 3.15586 3.23878 Alpha virt. eigenvalues -- 3.41323 3.43394 3.95610 4.03668 4.07515 Alpha virt. eigenvalues -- 4.08135 4.10861 4.11067 4.13123 4.15242 Alpha virt. eigenvalues -- 4.22381 4.29024 4.31676 4.32245 4.35216 Alpha virt. eigenvalues -- 4.36399 4.50139 4.55751 4.71423 4.76776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914518 0.234314 -0.042381 -0.005143 0.000336 -0.000004 2 O 0.234314 8.205851 0.286386 -0.060902 0.004090 0.000124 3 C -0.042381 0.286386 4.513362 0.465871 -0.001977 -0.030689 4 C -0.005143 -0.060902 0.465871 5.132296 0.455817 -0.019932 5 C 0.000336 0.004090 -0.001977 0.455817 5.053999 0.504421 6 C -0.000004 0.000124 -0.030689 -0.019932 0.504421 4.676663 7 C -0.000129 0.003249 -0.018937 -0.041491 -0.056841 0.509644 8 C 0.004103 -0.054905 0.523280 -0.061017 -0.042638 -0.021142 9 H -0.000210 0.000415 -0.038227 0.007144 0.000086 0.003474 10 H 0.000003 -0.000057 0.004184 0.000001 0.006311 -0.036523 11 C -0.000000 -0.000000 0.000206 0.007683 -0.037190 0.362204 12 C 0.000000 -0.000000 0.000025 -0.000289 0.007337 -0.025253 13 C -0.000000 -0.000000 0.000000 0.000001 -0.000242 0.004412 14 C 0.000000 -0.000000 0.000000 -0.000000 -0.000001 -0.000067 15 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 19 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 20 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000014 21 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 25 O 0.000000 0.000000 0.000000 -0.000000 -0.000036 0.001350 26 H 0.000000 -0.000000 -0.000006 0.000009 0.000065 -0.008994 27 H 0.000000 -0.000000 -0.000013 0.000301 -0.009227 -0.037780 28 H -0.000006 -0.000048 0.002972 -0.038596 0.356812 -0.041029 29 H 0.006170 -0.007415 -0.042359 0.357521 -0.032819 0.002873 30 H 0.385808 -0.031622 0.002987 0.000223 0.000002 -0.000000 31 H 0.367349 -0.033487 -0.004221 0.004146 -0.000134 -0.000003 32 H 0.367361 -0.033497 -0.004225 0.004148 -0.000147 -0.000001 7 8 9 10 11 12 1 C -0.000129 0.004103 -0.000210 0.000003 -0.000000 0.000000 2 O 0.003249 -0.054905 0.000415 -0.000057 -0.000000 -0.000000 3 C -0.018937 0.523280 -0.038227 0.004184 0.000206 0.000025 4 C -0.041491 -0.061017 0.007144 0.000001 0.007683 -0.000289 5 C -0.056841 -0.042638 0.000086 0.006311 -0.037190 0.007337 6 C 0.509644 -0.021142 0.003474 -0.036523 0.362204 -0.025253 7 C 5.012752 0.519229 -0.036159 0.355342 -0.061456 -0.014010 8 C 0.519229 5.003544 0.348706 -0.042428 0.006891 0.000081 9 H -0.036159 0.348706 0.564998 -0.005774 -0.000145 0.000001 10 H 0.355342 -0.042428 -0.005774 0.565169 -0.013112 0.005541 11 C -0.061456 0.006891 -0.000145 -0.013112 5.098200 0.477998 12 C -0.014010 0.000081 0.000001 0.005541 0.477998 5.396177 13 C 0.000345 -0.000003 -0.000000 0.000109 0.003188 0.306421 14 C 0.000005 0.000000 -0.000000 0.000010 0.010191 -0.096103 15 C 0.000000 0.000000 -0.000000 -0.000000 -0.000394 0.011963 16 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000150 17 C -0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000014 18 C -0.000000 0.000000 0.000000 0.000000 -0.000003 0.000003 19 C 0.000002 0.000000 0.000000 -0.000022 0.000381 -0.009354 20 H -0.000004 -0.000000 -0.000000 0.000020 0.000105 0.005796 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000013 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000002 24 H 0.000000 0.000000 0.000000 -0.000000 -0.000027 0.000968 25 O 0.000006 -0.000000 -0.000000 0.000002 0.002963 -0.118369 26 H 0.003575 0.000104 0.000004 0.003751 -0.043545 0.343680 27 H 0.006051 -0.000122 0.000002 -0.000018 0.354528 -0.073488 28 H 0.005664 0.000423 0.000015 -0.000163 -0.008445 0.000233 29 H 0.000610 0.004172 -0.000141 0.000014 -0.000164 0.000002 30 H 0.000004 -0.000123 -0.000028 -0.000000 -0.000000 0.000000 31 H 0.000002 0.000042 0.000027 -0.000000 0.000000 0.000000 32 H 0.000000 0.000043 0.000027 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 2 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 5 C -0.000242 -0.000001 0.000000 0.000000 -0.000000 -0.000000 6 C 0.004412 -0.000067 -0.000001 -0.000000 0.000000 0.000000 7 C 0.000345 0.000005 0.000000 0.000000 -0.000000 -0.000000 8 C -0.000003 0.000000 0.000000 -0.000000 -0.000000 0.000000 9 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 H 0.000109 0.000010 -0.000000 0.000000 0.000000 0.000000 11 C 0.003188 0.010191 -0.000394 0.000000 0.000001 -0.000003 12 C 0.306421 -0.096103 0.011963 -0.000150 -0.000014 0.000003 13 C 4.564815 0.300584 -0.029972 0.005625 0.000303 0.004900 14 C 0.300584 4.995658 0.472923 -0.021123 -0.034751 -0.015715 15 C -0.029972 0.472923 5.037805 0.497781 -0.033647 -0.041376 16 C 0.005625 -0.021123 0.497781 4.916124 0.532482 -0.028693 17 C 0.000303 -0.034751 -0.033647 0.532482 4.870339 0.544665 18 C 0.004900 -0.015715 -0.041376 -0.028693 0.544665 4.887834 19 C -0.040349 0.506361 -0.075846 -0.040159 -0.037675 0.515211 20 H -0.010638 -0.038932 0.005803 0.000282 0.004510 -0.041981 21 H -0.000134 0.003228 0.000782 0.004376 -0.041338 0.361923 22 H 0.000007 0.000573 0.004316 -0.041490 0.363034 -0.041192 23 H -0.000133 0.003447 -0.038923 0.363337 -0.042083 0.004463 24 H -0.010451 -0.050505 0.356118 -0.043030 0.004662 0.000149 25 O 0.563472 -0.096047 0.000286 0.000959 -0.000011 -0.000056 26 H -0.028078 -0.006826 -0.000334 -0.000003 -0.000006 0.000433 27 H -0.007105 0.001164 -0.000033 -0.000000 0.000000 0.000001 28 H -0.000002 -0.000000 -0.000000 0.000000 -0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 2 O 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 6 C -0.000010 -0.000014 -0.000000 -0.000000 -0.000000 -0.000000 7 C 0.000002 -0.000004 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000022 0.000020 -0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000381 0.000105 -0.000000 -0.000000 -0.000000 -0.000027 12 C -0.009354 0.005796 0.000013 -0.000000 0.000002 0.000968 13 C -0.040349 -0.010638 -0.000134 0.000007 -0.000133 -0.010451 14 C 0.506361 -0.038932 0.003228 0.000573 0.003447 -0.050505 15 C -0.075846 0.005803 0.000782 0.004316 -0.038923 0.356118 16 C -0.040159 0.000282 0.004376 -0.041490 0.363337 -0.043030 17 C -0.037675 0.004510 -0.041338 0.363034 -0.042083 0.004662 18 C 0.515211 -0.041981 0.361923 -0.041192 0.004463 0.000149 19 C 5.030110 0.352873 -0.037598 0.004718 0.000691 0.006241 20 H 0.352873 0.565344 -0.005023 -0.000164 0.000015 -0.000137 21 H -0.037598 -0.005023 0.564910 -0.005074 -0.000164 0.000017 22 H 0.004718 -0.000164 -0.005074 0.565405 -0.005052 -0.000150 23 H 0.000691 0.000015 -0.000164 -0.005052 0.566095 -0.004886 24 H 0.006241 -0.000137 0.000017 -0.000150 -0.004886 0.569082 25 O 0.003854 -0.000020 0.000000 0.000000 0.000001 0.018784 26 H 0.004140 0.003334 -0.000002 -0.000000 0.000000 -0.000029 27 H -0.000021 -0.000006 -0.000000 0.000000 -0.000000 -0.000013 28 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 31 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 -0.000006 0.006170 0.385808 2 O 0.000000 -0.000000 -0.000000 -0.000048 -0.007415 -0.031622 3 C 0.000000 -0.000006 -0.000013 0.002972 -0.042359 0.002987 4 C -0.000000 0.000009 0.000301 -0.038596 0.357521 0.000223 5 C -0.000036 0.000065 -0.009227 0.356812 -0.032819 0.000002 6 C 0.001350 -0.008994 -0.037780 -0.041029 0.002873 -0.000000 7 C 0.000006 0.003575 0.006051 0.005664 0.000610 0.000004 8 C -0.000000 0.000104 -0.000122 0.000423 0.004172 -0.000123 9 H -0.000000 0.000004 0.000002 0.000015 -0.000141 -0.000028 10 H 0.000002 0.003751 -0.000018 -0.000163 0.000014 -0.000000 11 C 0.002963 -0.043545 0.354528 -0.008445 -0.000164 -0.000000 12 C -0.118369 0.343680 -0.073488 0.000233 0.000002 0.000000 13 C 0.563472 -0.028078 -0.007105 -0.000002 -0.000000 -0.000000 14 C -0.096047 -0.006826 0.001164 -0.000000 0.000000 0.000000 15 C 0.000286 -0.000334 -0.000033 -0.000000 -0.000000 -0.000000 16 C 0.000959 -0.000003 -0.000000 0.000000 0.000000 0.000000 17 C -0.000011 -0.000006 0.000000 -0.000000 0.000000 0.000000 18 C -0.000056 0.000433 0.000001 0.000000 0.000000 0.000000 19 C 0.003854 0.004140 -0.000021 0.000000 0.000000 0.000000 20 H -0.000020 0.003334 -0.000006 -0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000002 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 24 H 0.018784 -0.000029 -0.000013 -0.000000 -0.000000 -0.000000 25 O 8.141514 0.002883 0.021270 -0.000003 0.000000 0.000000 26 H 0.002883 0.563316 0.005616 0.000006 0.000000 0.000000 27 H 0.021270 0.005616 0.573041 0.006487 -0.000007 -0.000000 28 H -0.000003 0.000006 0.006487 0.560570 -0.004924 -0.000000 29 H 0.000000 0.000000 -0.000007 -0.004924 0.548805 -0.000094 30 H 0.000000 0.000000 -0.000000 -0.000000 -0.000094 0.516857 31 H -0.000000 -0.000000 0.000000 0.000002 0.001549 -0.029360 32 H -0.000000 0.000000 0.000000 0.000002 0.001564 -0.029317 31 32 1 C 0.367349 0.367361 2 O -0.033487 -0.033497 3 C -0.004221 -0.004225 4 C 0.004146 0.004148 5 C -0.000134 -0.000147 6 C -0.000003 -0.000001 7 C 0.000002 0.000000 8 C 0.000042 0.000043 9 H 0.000027 0.000027 10 H -0.000000 -0.000000 11 C 0.000000 0.000000 12 C 0.000000 -0.000000 13 C 0.000000 0.000000 14 C -0.000000 0.000000 15 C 0.000000 -0.000000 16 C 0.000000 0.000000 17 C 0.000000 0.000000 18 C 0.000000 -0.000000 19 C 0.000000 -0.000000 20 H 0.000000 -0.000000 21 H -0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H 0.000000 -0.000000 25 O -0.000000 -0.000000 26 H -0.000000 0.000000 27 H 0.000000 0.000000 28 H 0.000002 0.000002 29 H 0.001549 0.001564 30 H -0.029360 -0.029317 31 H 0.565831 -0.043672 32 H -0.043672 0.565665 Mulliken charges: 1 1 C -0.232087 2 O -0.512494 3 C 0.383763 4 C -0.207792 5 C -0.208023 6 C 0.156278 7 C -0.187450 8 C -0.188237 9 H 0.155783 10 H 0.157640 11 C -0.160057 12 C -0.219211 13 C 0.372925 14 C 0.065926 15 C -0.167250 16 C -0.146317 17 C -0.130470 18 C -0.150566 19 C -0.183548 20 H 0.158835 21 H 0.154087 22 H 0.155070 23 H 0.153189 24 H 0.153209 25 O -0.542801 26 H 0.156909 27 H 0.159374 28 H 0.160029 29 H 0.164645 30 H 0.184664 31 H 0.171928 32 H 0.172048 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.296553 2 O -0.512494 3 C 0.383763 4 C -0.043147 5 C -0.047994 6 C 0.156278 7 C -0.029810 8 C -0.032454 11 C -0.000683 12 C -0.062302 13 C 0.372925 14 C 0.065926 15 C -0.014041 16 C 0.006872 17 C 0.024600 18 C 0.003521 19 C -0.024714 25 O -0.542801 Electronic spatial extent (au): = 8367.9256 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9611 Y= -2.8211 Z= 0.0169 Tot= 4.8630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.1640 YY= -102.4393 ZZ= -108.1235 XY= -17.6341 XZ= -2.2570 YZ= -0.8872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 28.0783 YY= -11.1970 ZZ= -16.8812 XY= -17.6341 XZ= -2.2570 YZ= -0.8872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -135.9544 YYY= -24.9623 ZZZ= 0.2259 XYY= -12.9966 XXY= 10.8036 XXZ= -3.9418 XZZ= -13.6541 YZZ= 3.1532 YYZ= 0.9993 XYZ= -8.7934 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7566.9633 YYYY= -911.7443 ZZZZ= -132.3354 XXXY= -281.9227 XXXZ= -96.9868 YYYX= -65.9415 YYYZ= -4.6941 ZZZX= 1.9813 ZZZY= 1.0437 XXYY= -1772.7306 XXZZ= -1799.1470 YYZZ= -182.7786 XXYZ= -28.2492 YYXZ= 3.4032 ZZXY= 19.0859 N-N= 1.109800848759D+03 E-N=-4.005630087302D+03 KE= 7.612654413576D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C16H14O2\BESSELMAN\02-Jan-2021 \0\\#N B3LYP/6-31G(d) NMR SCRF=(PCM,Solvent=Methanol) Geom=Connectivit y\\C16H14O2 trans aldol condensation product\\0,1\C\O,1,1.428511198\C, 2,1.356490913,1,118.5697122\C,3,1.401862502,2,124.7897246,1,0.00782665 ,0\C,4,1.393036265,3,119.3344517,2,179.9859186,0\C,5,1.406746508,4,122 .0783166,3,-0.00967155,0\C,6,1.414473944,5,117.4824898,4,0.03275308,0\ C,3,1.409111562,4,119.5696911,5,-0.01167227,0\H,8,1.085572875,3,118.52 09093,4,-179.9874651,0\H,7,1.085741936,6,120.0573555,5,179.9892883,0\C ,6,1.45430063,7,123.6137511,8,179.9929345,0\C,11,1.353532569,6,128.237 0712,7,-0.31750387,0\C,12,1.474903125,11,120.4523246,6,179.2145557,0\C ,13,1.502179861,12,118.9881603,11,176.8000926,0\C,14,1.405537484,13,11 7.8212266,12,165.5815359,0\C,15,1.391778054,14,120.789612,13,179.65731 86,0\C,16,1.398901042,15,119.970777,14,-0.6358119,0\C,17,1.396439559,1 6,119.8319231,15,0.00607137,0\C,14,1.404853323,15,118.7460748,16,0.721 51831,0\H,19,1.084717805,14,120.6902787,15,178.4169761,0\H,18,1.086311 459,19,119.6903955,14,179.4898284,0\H,17,1.086544633,16,120.1079157,15 ,-179.8473219,0\H,16,1.08650255,17,120.0868654,18,179.9315166,0\H,15,1 .084905046,16,120.8414879,17,179.5460792,0\O,13,1.23685198,14,119.4621 164,15,-13.5813486,0\H,12,1.083937885,13,118.6107758,14,-4.5163587,0\H ,11,1.089391792,12,116.1393523,13,-0.81953298,0\H,5,1.087116226,6,119. 0616207,7,-179.9630954,0\H,4,1.083439577,5,119.5484866,6,-179.9967917, 0\H,1,1.090463026,2,105.7186416,3,179.9423831,0\H,1,1.095985331,2,111. 2101406,3,-61.26378197,0\H,1,1.095977889,2,111.199532,3,61.14423553,0\ \Version=ES64L-G16RevC.01\State=1-A\HF=-768.5728587\RMSD=7.785e-09\Dip ole=-1.8278291,0.1180538,-0.5528916\Quadrupole=-10.2241697,-12.3474367 ,22.5716064,-0.8971376,11.0288943,0.8744225\PG=C01 [X(C16H14O2)]\\@ The archive entry for this job was punched. THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 15 minutes 51.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 164 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 2 05:15:48 2021.