Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385087/Gau-76031.inp" -scrdir="/scratch/webmo-1704971/385087/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 76033. 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 15-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ----------------------------------- C11H12O2 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 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 O 13 B17 14 A16 15 D15 0 H 12 B18 11 A17 6 D16 0 H 11 B19 6 A18 5 D17 0 H 5 B20 4 A19 3 D18 0 H 4 B21 3 A20 8 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.42265 B2 1.3581 B3 1.39458 B4 1.39014 B5 1.3991 B6 1.40831 B7 1.37756 B8 1.08282 B9 1.08294 B10 1.4543 B11 1.34362 B12 1.48046 B13 1.51583 B14 1.08805 B15 1.09426 B16 1.09426 B17 1.21917 B18 1.08477 B19 1.08745 B20 1.08424 B21 1.08069 B22 1.08753 B23 1.09371 B24 1.09371 A1 118.57931 A2 124.76969 A3 119.39254 A4 122.09248 A5 117.33559 A6 121.32681 A7 121.19471 A8 119.93213 A9 119.03073 A10 128.38921 A11 121.14121 A12 116.18025 A13 109.9671 A14 110.24594 A15 110.24594 A16 121.16611 A17 121.71854 A18 115.86169 A19 118.93213 A20 121.17421 A21 105.80403 A22 111.24008 A23 111.24008 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -58.95397 D14 58.95397 D15 0. D16 0. D17 0. D18 180. D19 180. D20 180. D21 -61.25697 D22 61.25697 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 1.422647 3 6 0 1.192622 0.000000 2.072327 4 6 0 2.439039 0.000000 1.446780 5 6 0 3.592105 0.000000 2.223258 6 6 0 3.546597 0.000000 3.621616 7 6 0 2.275173 0.000000 4.227280 8 6 0 1.122504 0.000000 3.472949 9 1 0 0.146013 0.000000 3.940882 10 1 0 2.190951 0.000000 5.306938 11 6 0 4.794551 0.000000 4.368344 12 6 0 4.969800 0.000000 5.700482 13 6 0 6.325958 0.000000 6.294290 14 6 0 6.392964 0.000000 7.808643 15 1 0 7.431032 0.000000 8.134622 16 1 0 5.880749 0.879587 8.210347 17 1 0 5.880749 -0.879587 8.210347 18 8 0 7.340252 0.000000 5.617850 19 1 0 4.129316 0.000000 6.386283 20 1 0 5.704037 0.000000 3.772204 21 1 0 4.557207 0.000000 1.729148 22 1 0 2.524266 0.000000 0.369451 23 1 0 -1.046422 0.000000 -0.296187 24 1 0 0.490217 0.893806 -0.396225 25 1 0 0.490217 -0.893806 -0.396225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422647 0.000000 3 C 2.391001 1.358098 0.000000 4 C 2.835857 2.439159 1.394585 0.000000 5 C 4.224464 3.680244 2.404225 1.390137 0.000000 6 C 5.068969 4.172986 2.818065 2.440614 1.399098 7 C 4.800657 3.611424 2.411585 2.785325 2.398002 8 C 3.649848 2.337467 1.402376 2.416325 2.767789 9 H 3.943586 2.522465 2.141702 3.387996 3.850426 10 H 5.741416 4.459595 3.385169 3.868123 3.387081 11 C 6.486151 5.627153 4.271486 3.752862 2.459120 12 C 7.562699 6.557346 5.237422 4.949620 3.740205 13 C 8.923891 7.984400 6.646511 6.213413 4.903800 14 C 10.091823 9.036090 7.742666 7.490449 6.248306 15 H 11.017818 10.013533 8.698803 8.345491 7.048516 16 H 10.137390 9.023843 7.773512 7.639691 6.469682 17 H 10.137390 9.023843 7.773512 7.639691 6.469682 18 O 9.243351 8.454527 7.096766 6.435814 5.056862 19 H 7.604989 6.456697 5.218658 5.220702 4.197543 20 H 6.838536 6.168992 4.821043 4.008468 2.619063 21 H 4.874227 4.567503 3.382042 2.136906 1.084235 22 H 2.551159 2.735168 2.161727 1.080695 2.139365 23 H 1.087532 2.012309 3.259321 3.896970 5.278592 24 H 1.093708 2.085065 2.717721 2.827271 4.157197 25 H 1.093708 2.085065 2.717721 2.827271 4.157197 6 7 8 9 10 6 C 0.000000 7 C 1.408314 0.000000 8 C 2.428647 1.377556 0.000000 9 H 3.415538 2.148336 1.082819 0.000000 10 H 2.162889 1.082938 2.122521 2.459243 0.000000 11 C 1.454302 2.523324 3.779638 4.668150 2.767615 12 C 2.519364 3.071048 4.445626 5.134697 2.806578 13 C 3.855909 4.547679 5.919113 6.612884 4.251252 14 C 5.062904 5.457321 6.824660 7.347378 4.890341 15 H 5.954499 6.469173 7.844024 8.405888 5.954347 16 H 5.222872 5.444140 6.771817 7.203415 4.776825 17 H 5.222872 5.444140 6.771817 7.203415 4.776825 18 O 4.286813 5.252495 6.577308 7.387103 5.158679 19 H 2.825411 2.845898 4.186697 4.674043 2.218613 20 H 2.162690 3.458931 4.591296 5.560583 3.833691 21 H 2.145406 3.383540 3.852016 4.934612 4.289493 22 H 3.409067 3.865863 3.405384 4.290829 4.948726 23 H 6.036969 5.612018 4.348635 4.401665 6.471136 24 H 5.126732 5.036046 4.021092 4.441606 6.018094 25 H 5.126732 5.036046 4.021092 4.441606 6.018094 11 12 13 14 15 11 C 0.000000 12 C 1.343616 0.000000 13 C 2.460584 1.480463 0.000000 14 C 3.793491 2.543567 1.515834 0.000000 15 H 4.597377 3.461603 2.146627 1.088048 0.000000 16 H 4.088334 2.811213 2.154798 1.094259 1.784037 17 H 4.088334 2.811213 2.154798 1.094259 1.784037 18 O 2.835817 2.371892 1.219166 2.386824 2.518409 19 H 2.124762 1.084775 2.198567 2.673427 3.736043 20 H 1.087450 2.063337 2.597634 4.094808 4.691822 21 H 2.649847 3.992709 4.895815 6.350611 7.020610 22 H 4.598407 5.865197 7.039644 8.385010 9.185545 23 H 7.474946 8.494408 9.888699 11.001487 11.955993 24 H 6.482846 7.618096 8.922878 10.146978 11.033999 25 H 6.482846 7.618096 8.922878 10.146978 11.033999 16 17 18 19 20 16 H 0.000000 17 H 1.759174 0.000000 18 O 3.102396 3.102396 0.000000 19 H 2.677386 2.677386 3.301606 0.000000 20 H 4.527914 4.527914 2.466496 3.051746 0.000000 21 H 6.673183 6.673183 4.781980 4.676750 2.342925 22 H 8.574339 8.574339 7.123160 6.227235 4.657218 23 H 11.005475 11.005475 10.262169 8.452435 7.881656 24 H 10.155348 10.309017 9.159200 7.748828 6.734880 25 H 10.309017 10.155348 9.159200 7.748828 6.734880 21 22 23 24 25 21 H 0.000000 22 H 2.445736 0.000000 23 H 5.958409 3.632201 0.000000 24 H 4.675094 2.350001 1.780493 0.000000 25 H 4.675094 2.350001 1.780493 1.787612 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.832390 -1.335333 0.000000 2 8 0 -3.562852 -1.977359 0.000000 3 6 0 -2.444874 -1.206283 0.000000 4 6 0 -2.440604 0.188295 0.000000 5 6 0 -1.227325 0.866848 0.000000 6 6 0 0.000000 0.195174 0.000000 7 6 0 -0.033298 -1.212746 0.000000 8 6 0 -1.226634 -1.900941 0.000000 9 1 0 -1.249740 -2.983513 0.000000 10 1 0 0.892156 -1.775143 0.000000 11 6 0 1.229553 0.971830 0.000000 12 6 0 2.497411 0.527038 0.000000 13 6 0 3.639331 1.469264 0.000000 14 6 0 5.020945 0.845647 0.000000 15 1 0 5.780310 1.624886 0.000000 16 1 0 5.148259 0.207274 0.879587 17 1 0 5.148259 0.207274 -0.879587 18 8 0 3.493431 2.679668 0.000000 19 1 0 2.730102 -0.532486 0.000000 20 1 0 1.108012 2.052467 0.000000 21 1 0 -1.232718 1.951070 0.000000 22 1 0 -3.363526 0.750536 0.000000 23 1 0 -5.568940 -2.135471 0.000000 24 1 0 -4.964743 -0.719062 0.893806 25 1 0 -4.964743 -0.719062 -0.893806 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2896491 0.2772505 0.2565229 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 705.6721873799 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 423 RedAO= T EigKep= 1.15D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 8.37D-07 NBFU= 297 124 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -576.998912608 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 421 NBasis= 423 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 421 NOA= 47 NOB= 47 NVA= 374 NVB= 374 **** Warning!!: The largest alpha MO coefficient is 0.17231209D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 25 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.86D-13 3.33D-08 XBig12= 2.55D+02 4.14D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.86D-13 3.33D-08 XBig12= 4.97D-01 2.94D-01. 3 vectors produced by pass 2 Test12= 5.86D-13 3.33D-08 XBig12= 4.41D-03 3.73D-02. 3 vectors produced by pass 3 Test12= 5.86D-13 3.33D-08 XBig12= 2.05D-05 1.16D-03. 3 vectors produced by pass 4 Test12= 5.86D-13 3.33D-08 XBig12= 6.21D-08 5.33D-05. 3 vectors produced by pass 5 Test12= 5.86D-13 3.33D-08 XBig12= 1.92D-10 4.43D-06. 3 vectors produced by pass 6 Test12= 5.86D-13 3.33D-08 XBig12= 5.13D-13 2.73D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 127.2437 Anisotropy = 74.2255 XX= 164.6213 YX= -30.5295 ZX= 0.0000 XY= -26.0828 YY= 110.5426 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 106.5673 Eigenvalues: 98.4365 106.5673 176.7274 2 O Isotropic = 210.8941 Anisotropy = 93.1529 XX= 161.4422 YX= 47.3184 ZX= -0.0000 XY= 88.8815 YY= 198.2440 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 272.9960 Eigenvalues: 109.3009 250.3853 272.9960 3 C Isotropic = 13.7960 Anisotropy = 143.1196 XX= -55.4312 YX= -23.3468 ZX= 0.0000 XY= -28.9064 YY= -12.3898 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 109.2091 Eigenvalues: -67.7593 -0.0617 109.2091 4 C Isotropic = 71.0481 Anisotropy = 155.5716 XX= 5.6267 YX= 44.4212 ZX= -0.0000 XY= 25.5284 YY= 32.7551 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 174.7625 Eigenvalues: -18.3221 56.7039 174.7625 5 C Isotropic = 41.8406 Anisotropy = 169.5456 XX= 31.7563 YX= 3.3432 ZX= 0.0000 XY= 0.7178 YY= -61.1056 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 154.8710 Eigenvalues: -61.1500 31.8007 154.8710 6 C Isotropic = 50.0625 Anisotropy = 184.9138 XX= -24.7899 YX= -23.4568 ZX= 0.0000 XY= -21.2214 YY= 1.6390 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 173.3383 Eigenvalues: -37.5303 14.3795 173.3383 7 C Isotropic = 52.2096 Anisotropy = 180.9084 XX= -24.6352 YX= 43.1029 ZX= -0.0000 XY= 42.6615 YY= 8.4487 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 172.8151 Eigenvalues: -54.0554 37.8689 172.8151 8 C Isotropic = 60.1562 Anisotropy = 148.5584 XX= 51.0195 YX= 2.6579 ZX= -0.0000 XY= 3.8586 YY= -29.7459 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 159.1951 Eigenvalues: -29.8771 51.1507 159.1951 9 H Isotropic = 24.7814 Anisotropy = 6.5100 XX= 29.1204 YX= -0.2461 ZX= -0.0000 XY= 0.1057 YY= 23.9943 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.2295 Eigenvalues: 21.2295 23.9933 29.1214 10 H Isotropic = 23.9057 Anisotropy = 7.9520 XX= 26.0911 YX= 3.9304 ZX= -0.0000 XY= 2.5915 YY= 25.7942 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 19.8317 Eigenvalues: 19.8317 22.6783 29.2070 11 C Isotropic = 34.4729 Anisotropy = 167.6235 XX= 18.7799 YX= -31.6866 ZX= 0.0000 XY= -15.2016 YY= -61.5832 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 146.2219 Eigenvalues: -67.9224 25.1192 146.2219 12 C Isotropic = 60.7284 Anisotropy = 122.8322 XX= 69.2652 YX= -28.2863 ZX= -0.0000 XY= -17.0490 YY= -29.6965 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 142.6166 Eigenvalues: -34.6416 74.2102 142.6166 13 C Isotropic = -16.6768 Anisotropy = 173.2734 XX= -98.7654 YX= -11.4256 ZX= 0.0000 XY= -8.4150 YY= -50.1037 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 98.8389 Eigenvalues: -100.7101 -48.1590 98.8389 14 C Isotropic = 150.9134 Anisotropy = 54.8255 XX= 185.7347 YX= -3.4451 ZX= -0.0000 XY= -15.1712 YY= 137.3557 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 129.6499 Eigenvalues: 129.6499 135.6266 187.4638 15 H Isotropic = 29.9801 Anisotropy = 6.0061 XX= 32.6185 YX= 4.4241 ZX= -0.0000 XY= 0.0184 YY= 30.3714 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 26.9505 Eigenvalues: 26.9505 29.0057 33.9842 16 H Isotropic = 29.6253 Anisotropy = 4.1655 XX= 29.9722 YX= -1.0532 ZX= 1.5811 XY= 0.8059 YY= 29.3254 ZY= -1.7657 XZ= 1.6120 YZ= -2.7412 ZZ= 29.5782 Eigenvalues: 26.8351 29.6385 32.4023 17 H Isotropic = 29.6253 Anisotropy = 4.1655 XX= 29.9722 YX= -1.0532 ZX= -1.5811 XY= 0.8059 YY= 29.3254 ZY= 1.7657 XZ= -1.6120 YZ= 2.7412 ZZ= 29.5782 Eigenvalues: 26.8351 29.6385 32.4023 18 O Isotropic = -265.0767 Anisotropy = 939.9932 XX= -354.6116 YX= -12.6778 ZX= -0.0000 XY= 34.2066 YY= -802.2038 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 361.5854 Eigenvalues: -802.4626 -354.3529 361.5854 19 H Isotropic = 25.0149 Anisotropy = 9.6031 XX= 31.3583 YX= 0.3548 ZX= -0.0000 XY= 1.1916 YY= 21.2221 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 22.4641 Eigenvalues: 21.1635 22.4641 31.4169 20 H Isotropic = 23.9225 Anisotropy = 7.3850 XX= 28.8418 YX= -0.0133 ZX= -0.0000 XY= 0.3550 YY= 21.6045 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.3211 Eigenvalues: 21.3211 21.6005 28.8458 21 H Isotropic = 24.3173 Anisotropy = 7.2052 XX= 29.0463 YX= 0.3307 ZX= 0.0000 XY= 1.0191 YY= 23.0042 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.9014 Eigenvalues: 20.9014 22.9298 29.1208 22 H Isotropic = 25.0422 Anisotropy = 7.7931 XX= 25.8992 YX= 3.3926 ZX= 0.0000 XY= 2.6670 YY= 28.1217 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.1056 Eigenvalues: 21.1056 23.7833 30.2376 23 H Isotropic = 27.9287 Anisotropy = 7.8191 XX= 32.7891 YX= 2.5547 ZX= 0.0000 XY= 0.3323 YY= 27.2288 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 23.7684 Eigenvalues: 23.7684 26.8764 33.1415 24 H Isotropic = 28.2269 Anisotropy = 7.8782 XX= 30.0494 YX= -3.1642 ZX= -3.4802 XY= -1.1305 YY= 27.4803 ZY= 2.1063 XZ= -3.0936 YZ= 1.4696 ZZ= 27.1510 Eigenvalues: 24.9367 26.2649 33.4791 25 H Isotropic = 28.2269 Anisotropy = 7.8782 XX= 30.0494 YX= -3.1642 ZX= 3.4802 XY= -1.1305 YY= 27.4803 ZY= -2.1063 XZ= 3.0936 YZ= -1.4696 ZZ= 27.1510 Eigenvalues: 24.9367 26.2649 33.4791 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17370 -19.09926 -10.25256 -10.25229 -10.23832 Alpha occ. eigenvalues -- -10.19329 -10.19207 -10.19151 -10.19073 -10.18717 Alpha occ. eigenvalues -- -10.18482 -10.17351 -10.16824 -1.08811 -1.03233 Alpha occ. eigenvalues -- -0.87781 -0.81157 -0.77401 -0.76394 -0.74048 Alpha occ. eigenvalues -- -0.71190 -0.63731 -0.63221 -0.58905 -0.55427 Alpha occ. eigenvalues -- -0.53245 -0.50417 -0.49625 -0.48831 -0.46749 Alpha occ. eigenvalues -- -0.46302 -0.44186 -0.44029 -0.43444 -0.42726 Alpha occ. eigenvalues -- -0.40269 -0.40051 -0.39505 -0.37480 -0.36748 Alpha occ. eigenvalues -- -0.36619 -0.35084 -0.34562 -0.29270 -0.27438 Alpha occ. eigenvalues -- -0.24911 -0.22672 Alpha virt. eigenvalues -- -0.07546 -0.02924 -0.00587 0.00137 0.00386 Alpha virt. eigenvalues -- 0.01515 0.01980 0.02548 0.03715 0.04016 Alpha virt. eigenvalues -- 0.04258 0.04493 0.05162 0.06048 0.06265 Alpha virt. eigenvalues -- 0.07011 0.07463 0.07600 0.08205 0.09341 Alpha virt. eigenvalues -- 0.09351 0.10204 0.10574 0.11727 0.12064 Alpha virt. eigenvalues -- 0.12334 0.12602 0.13265 0.13508 0.13701 Alpha virt. eigenvalues -- 0.14606 0.14920 0.15034 0.16099 0.16790 Alpha virt. eigenvalues -- 0.17042 0.17545 0.17581 0.18431 0.19185 Alpha virt. eigenvalues -- 0.19325 0.19760 0.20006 0.20550 0.20761 Alpha virt. eigenvalues -- 0.20897 0.21276 0.22053 0.22067 0.22742 Alpha virt. eigenvalues -- 0.23161 0.23796 0.24461 0.25035 0.25676 Alpha virt. eigenvalues -- 0.26926 0.27438 0.27797 0.27806 0.28719 Alpha virt. eigenvalues -- 0.29256 0.30189 0.30411 0.30676 0.31575 Alpha virt. eigenvalues -- 0.32263 0.32887 0.33878 0.34562 0.35514 Alpha virt. eigenvalues -- 0.35982 0.37799 0.38036 0.39690 0.41191 Alpha virt. eigenvalues -- 0.41684 0.42093 0.42306 0.42845 0.45701 Alpha virt. eigenvalues -- 0.47667 0.47963 0.48486 0.49587 0.50300 Alpha virt. eigenvalues -- 0.50378 0.51392 0.52124 0.52473 0.52775 Alpha virt. eigenvalues -- 0.53305 0.53945 0.54485 0.55093 0.56023 Alpha virt. eigenvalues -- 0.57067 0.57423 0.57592 0.58113 0.59666 Alpha virt. eigenvalues -- 0.59738 0.60187 0.61206 0.61547 0.63149 Alpha virt. eigenvalues -- 0.63446 0.65264 0.65393 0.66188 0.66448 Alpha virt. eigenvalues -- 0.67585 0.68281 0.68550 0.68977 0.69437 Alpha virt. eigenvalues -- 0.71498 0.71755 0.72303 0.72409 0.73103 Alpha virt. eigenvalues -- 0.75763 0.75822 0.76543 0.77690 0.78702 Alpha virt. eigenvalues -- 0.78978 0.79431 0.81082 0.81699 0.82512 Alpha virt. eigenvalues -- 0.82706 0.83657 0.84672 0.85804 0.86024 Alpha virt. eigenvalues -- 0.88236 0.88559 0.88607 0.89736 0.91123 Alpha virt. eigenvalues -- 0.93064 0.95820 0.97675 0.98524 0.99441 Alpha virt. eigenvalues -- 1.00622 1.01867 1.04851 1.06008 1.06091 Alpha virt. eigenvalues -- 1.06367 1.07964 1.09279 1.10085 1.12177 Alpha virt. eigenvalues -- 1.13286 1.13333 1.14656 1.15661 1.16404 Alpha virt. eigenvalues -- 1.16837 1.19400 1.19453 1.21910 1.22244 Alpha virt. eigenvalues -- 1.23112 1.23254 1.24988 1.26518 1.27959 Alpha virt. eigenvalues -- 1.29871 1.32230 1.32468 1.33291 1.34843 Alpha virt. eigenvalues -- 1.35615 1.37019 1.37513 1.38176 1.39564 Alpha virt. eigenvalues -- 1.40958 1.41514 1.42449 1.45152 1.48802 Alpha virt. eigenvalues -- 1.51294 1.51572 1.55592 1.57207 1.59358 Alpha virt. eigenvalues -- 1.61324 1.63398 1.63470 1.65007 1.65949 Alpha virt. eigenvalues -- 1.70022 1.70322 1.71912 1.73456 1.74979 Alpha virt. eigenvalues -- 1.75481 1.76962 1.77985 1.82419 1.82924 Alpha virt. eigenvalues -- 1.83636 1.86144 1.86407 1.88118 1.91961 Alpha virt. eigenvalues -- 1.93485 1.95396 1.96114 1.97042 2.00413 Alpha virt. eigenvalues -- 2.03938 2.07012 2.13317 2.15141 2.18099 Alpha virt. eigenvalues -- 2.20134 2.20868 2.21863 2.23241 2.26306 Alpha virt. eigenvalues -- 2.27542 2.28549 2.31567 2.34874 2.35169 Alpha virt. eigenvalues -- 2.37131 2.37521 2.37959 2.42184 2.46940 Alpha virt. eigenvalues -- 2.47640 2.52505 2.57012 2.59004 2.61450 Alpha virt. eigenvalues -- 2.62653 2.63324 2.63615 2.63988 2.65872 Alpha virt. eigenvalues -- 2.69969 2.73397 2.74202 2.74708 2.76210 Alpha virt. eigenvalues -- 2.78919 2.80084 2.80666 2.81019 2.82871 Alpha virt. eigenvalues -- 2.83656 2.86648 2.87755 2.90251 2.92617 Alpha virt. eigenvalues -- 2.93430 2.95721 2.97193 3.03358 3.06246 Alpha virt. eigenvalues -- 3.06283 3.07826 3.09031 3.10437 3.12274 Alpha virt. eigenvalues -- 3.13712 3.15400 3.17156 3.18895 3.19135 Alpha virt. eigenvalues -- 3.21796 3.25159 3.25983 3.27808 3.29809 Alpha virt. eigenvalues -- 3.30073 3.30780 3.31042 3.34463 3.34767 Alpha virt. eigenvalues -- 3.36129 3.36750 3.37661 3.38803 3.39172 Alpha virt. eigenvalues -- 3.42427 3.43668 3.46394 3.46943 3.47258 Alpha virt. eigenvalues -- 3.48065 3.51394 3.51590 3.53378 3.55382 Alpha virt. eigenvalues -- 3.55689 3.57685 3.59014 3.59612 3.61269 Alpha virt. eigenvalues -- 3.61572 3.62281 3.63247 3.66018 3.68594 Alpha virt. eigenvalues -- 3.68918 3.72206 3.73542 3.74161 3.77038 Alpha virt. eigenvalues -- 3.77451 3.79398 3.80408 3.81920 3.86384 Alpha virt. eigenvalues -- 3.87308 3.91211 3.92673 3.95058 3.96678 Alpha virt. eigenvalues -- 3.99993 4.05148 4.07114 4.11617 4.13499 Alpha virt. eigenvalues -- 4.15721 4.17390 4.19764 4.22101 4.25134 Alpha virt. eigenvalues -- 4.27887 4.29497 4.47216 4.54752 4.56535 Alpha virt. eigenvalues -- 4.67116 4.78698 4.81328 5.02138 5.08261 Alpha virt. eigenvalues -- 5.12001 5.26032 5.37246 5.49303 5.89539 Alpha virt. eigenvalues -- 6.04368 6.82651 6.88406 6.96875 7.02315 Alpha virt. eigenvalues -- 7.06684 7.06760 7.25623 7.29757 7.43668 Alpha virt. eigenvalues -- 7.50495 23.71016 23.88065 23.96512 23.98830 Alpha virt. eigenvalues -- 24.01424 24.05747 24.07651 24.08240 24.14017 Alpha virt. eigenvalues -- 24.18121 24.24266 50.03426 50.04482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863663 0.206961 -0.063400 -0.193951 -0.043908 -0.011220 2 O 0.206961 8.411344 0.460846 0.171850 -0.001922 -0.037020 3 C -0.063400 0.460846 6.351520 0.182845 -0.245510 -0.620699 4 C -0.193951 0.171850 0.182845 6.246551 0.835030 -0.191036 5 C -0.043908 -0.001922 -0.245510 0.835030 6.711539 0.980828 6 C -0.011220 -0.037020 -0.620699 -0.191036 0.980828 5.843201 7 C 0.024655 -0.060668 -0.025955 -0.377398 -0.808810 -0.369545 8 C 0.145470 -0.598767 0.202916 -1.048283 -0.282275 0.407759 9 H -0.001595 0.006247 -0.051993 0.022621 0.001023 0.021314 10 H -0.000089 -0.000653 -0.000321 -0.001683 0.004007 -0.054299 11 C -0.000247 0.005114 -0.076531 0.107984 -0.416659 0.056111 12 C -0.001255 -0.001132 -0.158393 0.016277 -1.116408 -0.831329 13 C -0.000149 0.000014 0.005337 -0.012802 0.102345 -0.030327 14 C 0.000021 0.000004 0.002321 -0.001100 0.006804 0.027169 15 H -0.000000 -0.000000 -0.000006 0.000006 0.000173 0.000481 16 H 0.000000 0.000000 0.000008 0.000034 0.000036 0.001133 17 H 0.000000 0.000000 0.000008 0.000034 0.000036 0.001133 18 O 0.000002 0.000000 0.000881 -0.001965 0.022968 0.057196 19 H 0.000025 -0.000003 0.004745 -0.000214 0.002419 0.010723 20 H 0.000050 -0.000010 0.006410 0.010773 0.022496 -0.070580 21 H 0.000463 -0.000393 -0.003013 -0.027927 0.390537 -0.049070 22 H -0.002645 -0.007823 -0.150638 0.407965 0.039434 0.051691 23 H 0.405925 -0.052399 0.027404 -0.016836 -0.003484 -0.000172 24 H 0.414491 -0.030773 -0.052522 0.033011 0.013886 0.001395 25 H 0.414491 -0.030773 -0.052522 0.033011 0.013886 0.001395 7 8 9 10 11 12 1 C 0.024655 0.145470 -0.001595 -0.000089 -0.000247 -0.001255 2 O -0.060668 -0.598767 0.006247 -0.000653 0.005114 -0.001132 3 C -0.025955 0.202916 -0.051993 -0.000321 -0.076531 -0.158393 4 C -0.377398 -1.048283 0.022621 -0.001683 0.107984 0.016277 5 C -0.808810 -0.282275 0.001023 0.004007 -0.416659 -1.116408 6 C -0.369545 0.407759 0.021314 -0.054299 0.056111 -0.831329 7 C 7.029122 -0.249071 -0.060636 0.408815 0.402935 0.497095 8 C -0.249071 7.766722 0.407763 -0.046206 -0.356298 0.085918 9 H -0.060636 0.407763 0.564623 -0.007088 0.000732 0.003226 10 H 0.408815 -0.046206 -0.007088 0.596685 0.000011 0.009046 11 C 0.402935 -0.356298 0.000732 0.000011 5.795454 -0.213615 12 C 0.497095 0.085918 0.003226 0.009046 -0.213615 8.066846 13 C -0.062493 -0.066076 0.000023 0.004184 0.523510 -0.767452 14 C 0.009432 0.007201 0.000018 -0.000100 -0.027249 -0.079161 15 H -0.000669 -0.000053 -0.000000 -0.000001 0.002590 -0.006772 16 H 0.000388 0.000050 0.000000 -0.000008 0.000418 0.021003 17 H 0.000388 0.000050 0.000000 -0.000008 0.000418 0.021003 18 O 0.003255 0.003389 0.000000 0.000062 -0.079862 -0.011347 19 H 0.025670 0.008166 0.000051 0.002133 -0.039038 0.367825 20 H 0.008713 -0.002058 0.000023 -0.000263 0.403801 -0.025829 21 H 0.018162 -0.008624 0.000100 -0.000543 0.003982 0.006311 22 H -0.015374 0.010926 -0.000385 0.000121 0.004355 0.001750 23 H 0.002564 0.007305 -0.000060 -0.000000 -0.000015 0.000006 24 H -0.007160 0.002844 0.000096 -0.000002 -0.000275 -0.000022 25 H -0.007160 0.002844 0.000096 -0.000002 -0.000275 -0.000022 13 14 15 16 17 18 1 C -0.000149 0.000021 -0.000000 0.000000 0.000000 0.000002 2 O 0.000014 0.000004 -0.000000 0.000000 0.000000 0.000000 3 C 0.005337 0.002321 -0.000006 0.000008 0.000008 0.000881 4 C -0.012802 -0.001100 0.000006 0.000034 0.000034 -0.001965 5 C 0.102345 0.006804 0.000173 0.000036 0.000036 0.022968 6 C -0.030327 0.027169 0.000481 0.001133 0.001133 0.057196 7 C -0.062493 0.009432 -0.000669 0.000388 0.000388 0.003255 8 C -0.066076 0.007201 -0.000053 0.000050 0.000050 0.003389 9 H 0.000023 0.000018 -0.000000 0.000000 0.000000 0.000000 10 H 0.004184 -0.000100 -0.000001 -0.000008 -0.000008 0.000062 11 C 0.523510 -0.027249 0.002590 0.000418 0.000418 -0.079862 12 C -0.767452 -0.079161 -0.006772 0.021003 0.021003 -0.011347 13 C 6.034795 -0.053185 -0.057761 -0.048650 -0.048650 0.239085 14 C -0.053185 5.433452 0.443460 0.388821 0.388821 -0.012439 15 H -0.057761 0.443460 0.517235 -0.023270 -0.023270 0.004585 16 H -0.048650 0.388821 -0.023270 0.556947 -0.032747 0.001614 17 H -0.048650 0.388821 -0.023270 -0.032747 0.556947 0.001614 18 O 0.239085 -0.012439 0.004585 0.001614 0.001614 8.246579 19 H -0.098162 0.014075 -0.000102 0.000359 0.000359 0.005513 20 H -0.049489 0.004533 0.000011 -0.000034 -0.000034 0.010573 21 H -0.000100 0.000247 -0.000000 0.000000 0.000000 -0.000212 22 H -0.000031 -0.000001 -0.000000 -0.000000 -0.000000 0.000002 23 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 24 H -0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 H -0.000003 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000025 0.000050 0.000463 -0.002645 0.405925 0.414491 2 O -0.000003 -0.000010 -0.000393 -0.007823 -0.052399 -0.030773 3 C 0.004745 0.006410 -0.003013 -0.150638 0.027404 -0.052522 4 C -0.000214 0.010773 -0.027927 0.407965 -0.016836 0.033011 5 C 0.002419 0.022496 0.390537 0.039434 -0.003484 0.013886 6 C 0.010723 -0.070580 -0.049070 0.051691 -0.000172 0.001395 7 C 0.025670 0.008713 0.018162 -0.015374 0.002564 -0.007160 8 C 0.008166 -0.002058 -0.008624 0.010926 0.007305 0.002844 9 H 0.000051 0.000023 0.000100 -0.000385 -0.000060 0.000096 10 H 0.002133 -0.000263 -0.000543 0.000121 -0.000000 -0.000002 11 C -0.039038 0.403801 0.003982 0.004355 -0.000015 -0.000275 12 C 0.367825 -0.025829 0.006311 0.001750 0.000006 -0.000022 13 C -0.098162 -0.049489 -0.000100 -0.000031 0.000000 -0.000003 14 C 0.014075 0.004533 0.000247 -0.000001 -0.000000 0.000000 15 H -0.000102 0.000011 -0.000000 -0.000000 -0.000000 -0.000000 16 H 0.000359 -0.000034 0.000000 -0.000000 0.000000 -0.000000 17 H 0.000359 -0.000034 0.000000 -0.000000 0.000000 0.000000 18 O 0.005513 0.010573 -0.000212 0.000002 0.000000 -0.000000 19 H 0.612107 0.008592 0.000087 -0.000000 -0.000000 0.000000 20 H 0.008592 0.538557 0.007104 -0.000048 -0.000000 0.000000 21 H 0.000087 0.007104 0.575713 -0.006563 -0.000002 0.000042 22 H -0.000000 -0.000048 -0.006563 0.580114 0.000251 -0.001460 23 H -0.000000 -0.000000 -0.000002 0.000251 0.543940 -0.027279 24 H 0.000000 0.000000 0.000042 -0.001460 -0.027279 0.566941 25 H 0.000000 0.000000 0.000042 -0.001460 -0.027279 -0.049348 25 1 C 0.414491 2 O -0.030773 3 C -0.052522 4 C 0.033011 5 C 0.013886 6 C 0.001395 7 C -0.007160 8 C 0.002844 9 H 0.000096 10 H -0.000002 11 C -0.000275 12 C -0.000022 13 C -0.000003 14 C 0.000000 15 H -0.000000 16 H 0.000000 17 H -0.000000 18 O -0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000042 22 H -0.001460 23 H -0.027279 24 H -0.049348 25 H 0.566941 Mulliken charges: 1 1 C -0.157758 2 O -0.440042 3 C 0.256261 4 C -0.194798 5 C -0.228470 6 C 0.803767 7 C -0.386258 8 C -0.401611 9 H 0.093800 10 H 0.086201 11 C -0.097350 12 C 0.116432 13 C 0.386039 14 C -0.553144 15 H 0.143363 16 H 0.133898 17 H 0.133898 18 O -0.491494 19 H 0.074671 20 H 0.126709 21 H 0.093654 22 H 0.089819 23 H 0.140133 24 H 0.136139 25 H 0.136139 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.254653 2 O -0.440042 3 C 0.256261 4 C -0.104979 5 C -0.134816 6 C 0.803767 7 C -0.300057 8 C -0.307810 11 C 0.029359 12 C 0.191103 13 C 0.386039 14 C -0.141984 18 O -0.491494 Electronic spatial extent (au): = 4089.1420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2271 Y= -2.8140 Z= -0.0000 Tot= 4.2817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8700 YY= -86.7356 ZZ= -80.5540 XY= -13.2381 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.5166 YY= -10.3491 ZZ= -4.1674 XY= -13.2381 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -75.8872 YYY= -34.6171 ZZZ= 0.0000 XYY= -39.6032 XXY= -43.8786 XXZ= -0.0000 XZZ= 1.3248 YZZ= 1.2139 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3741.8310 YYYY= -1086.1001 ZZZZ= -103.6278 XXXY= -701.5590 XXXZ= 0.0000 YYYX= -832.6402 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1031.3462 XXZZ= -742.6225 YYZZ= -190.2675 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -230.0212 N-N= 7.056721873799D+02 E-N=-2.755680868352D+03 KE= 5.746240603252D+02 Symmetry A' KE= 5.535687355661D+02 Symmetry A" KE= 2.105532475904D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C11H12O2\ESSELMAN\15-May- 2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C11H12O2 aldol condensation produc t\\0,1\C\O,1,1.42264687\C,2,1.358098474,1,118.5793119\C,3,1.39458454,2 ,124.7696949,1,0.,0\C,4,1.390136722,3,119.3925361,2,180.,0\C,5,1.39909 7552,4,122.0924841,3,0.,0\C,6,1.408313726,5,117.3355904,4,0.,0\C,7,1.3 77556456,6,121.3268069,5,0.,0\H,8,1.082818576,7,121.1947117,6,180.,0\H ,7,1.08293836,6,119.9321255,5,180.,0\C,6,1.454301746,5,119.0307323,4,1 80.,0\C,11,1.343615954,6,128.3892107,5,180.,0\C,12,1.480463279,11,121. 1412105,6,180.,0\C,13,1.515833977,12,116.1802527,11,180.,0\H,14,1.0880 48061,13,109.9671002,12,180.,0\H,14,1.094259343,13,110.2459439,12,-58. 95397359,0\H,14,1.094259343,13,110.2459439,12,58.95397359,0\O,13,1.219 165556,14,121.1661054,15,0.,0\H,12,1.084774727,11,121.7185375,6,0.,0\H ,11,1.087450365,6,115.8616868,5,0.,0\H,5,1.084235408,4,118.9321258,3,1 80.,0\H,4,1.080694723,3,121.1742066,8,180.,0\H,1,1.087531664,2,105.804 0284,3,180.,0\H,1,1.093707531,2,111.2400816,3,-61.25697354,0\H,1,1.093 707531,2,111.2400816,3,61.25697354,0\\Version=ES64L-G16RevC.01\State=1 -A'\HF=-576.9989126\RMSD=5.341e-09\Dipole=-1.5609287,0.,-0.633366\Quad rupole=-11.8565119,-3.0983928,14.9549047,0.,1.611875,0.\PG=CS [SG(C11H 8O2),X(H4)]\\@ The archive entry for this job was punched. ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 24 minutes 31.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 38.1 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 18:25:08 2026.