Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672895/Gau-22197.inp" -scrdir="/scratch/webmo-13362/672895/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22198. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ----------------------------------------------- C11H12O2 UW Bootcamp anti-ethyl trans-cinnamate ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 14 B16 15 A15 10 D14 0 H 13 B17 12 A16 11 D15 0 H 12 B18 13 A17 14 D16 0 H 11 B19 12 A18 13 D17 0 H 9 B20 10 A19 11 D18 0 H 8 B21 9 A20 10 D19 0 O 7 B22 8 A21 9 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.51478 B2 1.09247 B3 1.09095 B4 1.09095 B5 1.44003 B6 1.36019 B7 1.48269 B8 1.34088 B9 1.4604 B10 1.40221 B11 1.38913 B12 1.3901 B13 1.39462 B14 1.40393 B15 1.08303 B16 1.08351 B17 1.08338 B18 1.08333 B19 1.08411 B20 1.08625 B21 1.08037 B22 1.2072 B23 1.09357 B24 1.09357 A1 109.89344 A2 110.678 A3 110.678 A4 107.25482 A5 122.69684 A6 118.45368 A7 119.49367 A8 127.80047 A9 118.39603 A10 121.12265 A11 119.95847 A12 119.6843 A13 118.13366 A14 120.06284 A15 119.74444 A16 120.22858 A17 120.18155 A18 119.84128 A19 115.92965 A20 121.06795 A21 123.59174 A22 110.68499 A23 110.68499 D1 119.90079 D2 -119.90079 D3 180. D4 180. D5 0. D6 180. D7 180. D8 180. D9 180. D10 0. D11 0. D12 0. D13 180. D14 180. D15 180. D16 180. D17 180. D18 0. D19 0. D20 0. D21 60.35687 D22 -60.35687 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 1.514784 3 1 0 1.027280 0.000000 1.886520 4 1 0 -0.508802 0.884806 1.900014 5 1 0 -0.508802 -0.884806 1.900014 6 8 0 -1.375218 0.000000 -0.427143 7 6 0 -1.737386 0.000000 -1.738230 8 6 0 -0.668956 0.000000 -2.766248 9 6 0 -1.002466 0.000000 -4.064992 10 6 0 -0.107427 0.000000 -5.218974 11 6 0 -0.673426 0.000000 -6.501872 12 6 0 0.124754 0.000000 -7.638795 13 6 0 1.509326 0.000000 -7.514923 14 6 0 2.089259 0.000000 -6.246597 15 6 0 1.292505 0.000000 -5.113044 16 1 0 1.762780 0.000000 -4.137440 17 1 0 3.168034 0.000000 -6.145416 18 1 0 2.136000 0.000000 -8.398664 19 1 0 -0.334267 0.000000 -8.620075 20 1 0 -1.753021 0.000000 -6.600686 21 1 0 -2.065500 0.000000 -4.288385 22 1 0 0.366030 0.000000 -2.456408 23 8 0 -2.915911 0.000000 -1.999773 24 1 0 0.506011 -0.889181 -0.386283 25 1 0 0.506011 0.889181 -0.386283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514784 0.000000 3 H 2.148084 1.092471 0.000000 4 H 2.156806 1.090946 1.772741 0.000000 5 H 2.156806 1.090946 1.772741 1.769612 0.000000 6 O 1.440026 2.379560 3.335421 2.636137 2.636137 7 C 2.457631 3.687900 4.558749 3.940700 3.940700 8 C 2.845985 4.332982 4.952320 4.752108 4.752108 9 C 4.186776 5.669112 6.288113 6.050444 6.050444 10 C 5.220079 6.734614 7.195527 7.184982 7.184982 11 C 6.536654 8.044891 8.559062 8.449951 8.449951 12 C 7.639814 9.154429 9.567977 9.600685 9.600685 13 C 7.664994 9.154980 9.413794 9.669372 9.669372 14 C 6.586728 8.037663 8.202158 8.596515 8.596515 15 C 5.273878 6.752679 7.004588 7.294558 7.294558 16 H 4.497310 5.920728 6.068695 6.511053 6.511053 17 H 6.913941 8.289457 8.312330 8.889935 8.889935 18 H 8.666029 10.140954 10.344771 10.669612 10.669612 19 H 8.626553 10.140369 10.594449 10.558674 10.558674 20 H 6.829505 8.302645 8.930999 8.636715 8.636715 21 H 4.759888 6.159793 6.906138 6.442241 6.442241 22 H 2.483530 3.988025 4.392981 4.530632 4.530632 23 O 3.535764 4.566689 5.536428 4.667482 4.667482 24 H 1.093574 2.158875 2.495596 3.066599 2.501403 25 H 1.093574 2.158875 2.495596 2.501403 3.066599 6 7 8 9 10 6 O 0.000000 7 C 1.360189 0.000000 8 C 2.443402 1.482687 0.000000 9 C 3.656895 2.440067 1.340882 0.000000 10 C 4.956706 3.843481 2.516184 1.460401 0.000000 11 C 6.115132 4.881014 3.735627 2.458995 1.402207 12 C 7.365992 6.187425 4.936769 3.747358 2.430934 13 C 7.652269 6.626562 5.224446 4.267450 2.808073 14 C 6.772639 5.913424 4.440786 3.783935 2.425168 15 C 5.392069 4.535373 3.058559 2.522956 1.403934 16 H 4.859355 4.243509 2.791686 2.766195 2.160414 17 H 7.303409 6.594424 5.112854 4.660605 3.403959 18 H 8.710556 7.704836 6.292209 5.350765 3.891451 19 H 8.258795 7.023427 5.863387 4.603832 3.408657 20 H 6.185092 4.862481 3.984734 2.644442 2.148745 21 H 3.922458 2.571177 2.065729 1.086253 2.167959 22 H 2.673922 2.222642 1.080369 2.111947 2.802843 23 O 2.201568 1.207198 2.374086 2.815385 4.272099 24 H 2.081185 2.766086 2.799183 4.074193 4.951954 25 H 2.081185 2.766086 2.799183 4.074193 4.951954 11 12 13 14 15 11 C 0.000000 12 C 1.389131 0.000000 13 C 2.406383 1.390103 0.000000 14 C 2.774454 2.407799 1.394623 0.000000 15 C 2.407016 2.782635 2.411645 1.385554 0.000000 16 H 3.394943 3.865568 3.386980 2.134276 1.083034 17 H 3.857963 3.389946 2.151014 1.083510 2.140888 18 H 3.389792 2.150003 1.083383 2.152575 3.392165 19 H 2.145183 1.083333 2.149464 3.392178 3.865960 20 H 1.084108 2.145626 3.388029 3.858561 3.389440 21 H 2.614842 4.002806 4.815593 4.593105 3.457783 22 H 4.176871 5.188000 5.186106 4.163538 2.813552 23 O 5.029675 6.406575 7.071039 6.564087 5.234808 24 H 6.291435 7.316757 7.253606 6.135194 4.873550 25 H 6.291435 7.316757 7.253606 6.135194 4.873550 16 17 18 19 20 16 H 0.000000 17 H 2.450859 0.000000 18 H 4.277538 2.478351 0.000000 19 H 4.948901 4.288362 2.480169 0.000000 20 H 4.292835 4.942070 4.284531 2.467954 0.000000 21 H 3.831255 5.553237 5.877669 4.664837 2.333319 22 H 2.185584 4.632495 6.200258 6.203322 4.654612 23 O 5.143905 7.362115 8.152766 7.105862 4.745598 24 H 4.054786 6.406608 8.224704 8.324184 6.671782 25 H 4.054786 6.406608 8.224704 8.324184 6.671782 21 22 23 24 25 21 H 0.000000 22 H 3.044417 0.000000 23 O 2.441504 3.313555 0.000000 24 H 4.757070 2.257356 3.886327 0.000000 25 H 4.757070 2.257356 3.886327 1.778362 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 -1.944096 2.895581 -0.000000 2 6 0 -2.689821 4.214089 -0.000000 3 1 0 -3.766998 4.031931 -0.000000 4 1 0 -2.436594 4.799886 0.884806 5 1 0 -2.436594 4.799886 -0.884806 6 8 0 -0.536788 3.200801 0.000000 7 6 0 0.423898 2.237891 0.000000 8 6 0 -0.000000 0.817091 0.000000 9 6 0 0.929665 -0.149184 0.000000 10 6 0 0.718702 -1.594267 -0.000000 11 6 0 1.842931 -2.432296 0.000000 12 6 0 1.707879 -3.814846 -0.000000 13 6 0 0.441729 -4.388647 -0.000000 14 6 0 -0.687455 -3.570162 -0.000000 15 6 0 -0.551985 -2.191247 -0.000000 16 1 0 -1.441613 -1.573570 -0.000000 17 1 0 -1.676260 -4.013170 -0.000000 18 1 0 0.331320 -5.466389 -0.000000 19 1 0 2.590506 -4.443003 0.000000 20 1 0 2.831285 -1.986823 0.000000 21 1 0 1.964934 0.179698 0.000000 22 1 0 -1.053413 0.577262 -0.000000 23 8 0 1.578475 2.590422 0.000000 24 1 0 -2.194375 2.310242 -0.889181 25 1 0 -2.194375 2.310242 0.889181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9828217 0.3134362 0.2715751 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 707.1539471145 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= 1.60D-06 NBF= 299 124 NBsUse= 421 1.00D-06 EigRej= 8.48D-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) = -577.012472196 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 0.16780226D+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= 1.20D+02 2.96D+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= 5.01D-01 2.47D-01. 3 vectors produced by pass 2 Test12= 5.86D-13 3.33D-08 XBig12= 2.14D-03 2.02D-02. 3 vectors produced by pass 3 Test12= 5.86D-13 3.33D-08 XBig12= 9.57D-06 1.14D-03. 3 vectors produced by pass 4 Test12= 5.86D-13 3.33D-08 XBig12= 2.81D-08 1.01D-04. 3 vectors produced by pass 5 Test12= 5.86D-13 3.33D-08 XBig12= 1.21D-10 3.57D-06. 2 vectors produced by pass 6 Test12= 5.86D-13 3.33D-08 XBig12= 3.12D-13 1.68D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 116.3545 Anisotropy = 58.7356 XX= 154.4647 YX= 10.3381 ZX= -0.0000 XY= 3.7161 YY= 108.3427 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 86.2561 Eigenvalues: 86.2561 107.2958 155.5116 2 C Isotropic = 166.8471 Anisotropy = 24.1416 XX= 172.1866 YX= -4.3180 ZX= -0.0000 XY= -12.4270 YY= 176.4238 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 151.9310 Eigenvalues: 151.9310 165.6689 182.9415 3 H Isotropic = 30.8311 Anisotropy = 9.1875 XX= 36.8243 YX= -0.7578 ZX= 0.0000 XY= -1.3228 YY= 28.7457 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 26.9233 Eigenvalues: 26.9233 28.6139 36.9561 4 H Isotropic = 30.4508 Anisotropy = 7.7479 XX= 28.0655 YX= -1.1146 ZX= 0.4055 XY= -0.3756 YY= 31.8557 ZY= 4.2299 XZ= 0.2940 YZ= 3.6799 ZZ= 31.4312 Eigenvalues: 27.0803 28.6561 35.6161 5 H Isotropic = 30.4508 Anisotropy = 7.7479 XX= 28.0655 YX= -1.1146 ZX= -0.4055 XY= -0.3756 YY= 31.8557 ZY= -4.2299 XZ= -0.2940 YZ= -3.6799 ZZ= 31.4312 Eigenvalues: 27.0803 28.6561 35.6161 6 O Isotropic = 111.1568 Anisotropy = 189.7944 XX= -1.4159 YX= -127.2026 ZX= -0.0000 XY= -118.9576 YY= 174.3298 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 160.5564 Eigenvalues: -64.7725 160.5564 237.6864 7 C Isotropic = 13.1660 Anisotropy = 75.6705 XX= 32.7400 YX= 50.3550 ZX= 0.0000 XY= 40.5383 YY= -56.8549 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 63.6130 Eigenvalues: -75.8713 51.7564 63.6130 8 C Isotropic = 69.8717 Anisotropy = 129.1127 XX= 25.0490 YX= -57.6020 ZX= 0.0000 XY= -58.0656 YY= 28.6193 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 155.9468 Eigenvalues: -31.0272 84.6955 155.9468 9 C Isotropic = 26.4901 Anisotropy = 169.6937 XX= -37.9481 YX= -47.8470 ZX= 0.0000 XY= -58.0868 YY= -22.2008 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 139.6193 Eigenvalues: -83.6234 23.4745 139.6193 10 C Isotropic = 42.1615 Anisotropy = 197.1798 XX= 4.8930 YX= -4.6258 ZX= 0.0000 XY= -5.6313 YY= -52.0232 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 173.6147 Eigenvalues: -52.4816 5.3514 173.6147 11 C Isotropic = 43.9384 Anisotropy = 169.8506 XX= -46.0581 YX= -32.2324 ZX= 0.0000 XY= -31.0654 YY= 20.7011 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 157.1721 Eigenvalues: -58.6768 33.3199 157.1721 12 C Isotropic = 49.0587 Anisotropy = 184.7309 XX= -28.3654 YX= 48.1261 ZX= 0.0000 XY= 48.7567 YY= 3.3289 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 172.2127 Eigenvalues: -63.4859 38.4494 172.2127 13 C Isotropic = 47.2918 Anisotropy = 187.8707 XX= 32.7305 YX= -8.7848 ZX= 0.0000 XY= -8.9407 YY= -63.3940 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 172.5389 Eigenvalues: -64.2043 33.5408 172.5389 14 C Isotropic = 49.8636 Anisotropy = 184.5390 XX= -46.6088 YX= -37.2268 ZX= 0.0000 XY= -37.4376 YY= 23.3101 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 172.8897 Eigenvalues: -62.7948 39.4961 172.8897 15 C Isotropic = 54.0259 Anisotropy = 180.2640 XX= -24.9291 YX= 42.1674 ZX= 0.0000 XY= 43.4556 YY= 12.8049 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 174.2019 Eigenvalues: -52.8466 40.7224 174.2019 16 H Isotropic = 23.7836 Anisotropy = 8.5371 XX= 23.1973 YX= 1.8251 ZX= 0.0000 XY= 2.9522 YY= 28.5661 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 19.5873 Eigenvalues: 19.5873 22.2884 29.4750 17 H Isotropic = 24.3491 Anisotropy = 5.8016 XX= 24.2700 YX= -1.4530 ZX= 0.0000 XY= -1.4384 YY= 27.6873 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.0900 Eigenvalues: 21.0900 23.7404 28.2169 18 H Isotropic = 24.2986 Anisotropy = 5.1353 XX= 27.6660 YX= -0.4570 ZX= 0.0000 XY= -0.4786 YY= 23.8241 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.4057 Eigenvalues: 21.4057 23.7680 27.7221 19 H Isotropic = 24.2664 Anisotropy = 5.3166 XX= 25.0057 YX= 1.8563 ZX= 0.0000 XY= 1.8295 YY= 26.6000 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.1935 Eigenvalues: 21.1935 23.7949 27.8108 20 H Isotropic = 24.2475 Anisotropy = 7.1070 XX= 23.6686 YX= -1.7993 ZX= 0.0000 XY= -2.5570 YY= 28.0932 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.9809 Eigenvalues: 20.9809 22.7762 28.9855 21 H Isotropic = 23.6565 Anisotropy = 8.5328 XX= 22.1549 YX= -2.7260 ZX= 0.0000 XY= -3.6756 YY= 27.9201 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.8943 Eigenvalues: 20.7300 20.8943 29.3450 22 H Isotropic = 24.9516 Anisotropy = 11.0633 XX= 23.4817 YX= -2.8298 ZX= 0.0000 XY= -4.5390 YY= 30.7925 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.5806 Eigenvalues: 20.5806 21.9471 32.3271 23 O Isotropic = -79.9483 Anisotropy = 565.0333 XX= -339.6009 YX= 16.2432 ZX= 0.0000 XY= 55.1881 YY= -196.9845 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 296.7406 Eigenvalues: -348.0452 -188.5402 296.7406 24 H Isotropic = 27.6857 Anisotropy = 4.3303 XX= 28.9654 YX= 0.2816 ZX= 2.4047 XY= -0.9549 YY= 29.0326 ZY= 2.6388 XZ= 1.9259 YZ= 2.1748 ZZ= 25.0591 Eigenvalues: 23.1570 29.3276 30.5726 25 H Isotropic = 27.6857 Anisotropy = 4.3303 XX= 28.9654 YX= 0.2816 ZX= -2.4047 XY= -0.9549 YY= 29.0326 ZY= -2.6388 XZ= -1.9259 YZ= -2.1748 ZZ= 25.0591 Eigenvalues: 23.1570 29.3276 30.5726 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 -- -19.16207 -19.09790 -10.29830 -10.24026 -10.20296 Alpha occ. eigenvalues -- -10.20252 -10.19369 -10.19281 -10.19251 -10.19169 Alpha occ. eigenvalues -- -10.19044 -10.19038 -10.17408 -1.09670 -1.01625 Alpha occ. eigenvalues -- -0.88281 -0.81919 -0.78296 -0.76874 -0.75801 Alpha occ. eigenvalues -- -0.66591 -0.65162 -0.62837 -0.60383 -0.56185 Alpha occ. eigenvalues -- -0.53728 -0.52549 -0.50114 -0.48170 -0.47614 Alpha occ. eigenvalues -- -0.45488 -0.44426 -0.44076 -0.42936 -0.40955 Alpha occ. eigenvalues -- -0.40628 -0.39728 -0.39641 -0.37628 -0.37375 Alpha occ. eigenvalues -- -0.36045 -0.34510 -0.32435 -0.29740 -0.27601 Alpha occ. eigenvalues -- -0.27585 -0.24982 Alpha virt. eigenvalues -- -0.08377 -0.03115 -0.00872 -0.00111 0.00214 Alpha virt. eigenvalues -- 0.01258 0.02116 0.03008 0.03311 0.03620 Alpha virt. eigenvalues -- 0.04914 0.05095 0.05220 0.05859 0.06483 Alpha virt. eigenvalues -- 0.06939 0.07367 0.07735 0.08453 0.08842 Alpha virt. eigenvalues -- 0.09442 0.09706 0.10075 0.11037 0.12248 Alpha virt. eigenvalues -- 0.12376 0.12477 0.13000 0.13836 0.14244 Alpha virt. eigenvalues -- 0.14712 0.14959 0.15127 0.15224 0.15984 Alpha virt. eigenvalues -- 0.16543 0.17284 0.18043 0.18308 0.18753 Alpha virt. eigenvalues -- 0.19066 0.19294 0.19679 0.20065 0.20153 Alpha virt. eigenvalues -- 0.20294 0.20950 0.21799 0.21904 0.22223 Alpha virt. eigenvalues -- 0.22786 0.23335 0.23653 0.24418 0.24892 Alpha virt. eigenvalues -- 0.25956 0.26373 0.27074 0.29026 0.29096 Alpha virt. eigenvalues -- 0.29619 0.30060 0.30671 0.30944 0.31153 Alpha virt. eigenvalues -- 0.31806 0.32763 0.33733 0.34039 0.34667 Alpha virt. eigenvalues -- 0.35355 0.36082 0.37146 0.38993 0.39471 Alpha virt. eigenvalues -- 0.39550 0.42969 0.44247 0.44980 0.45514 Alpha virt. eigenvalues -- 0.47604 0.48098 0.48675 0.48866 0.50128 Alpha virt. eigenvalues -- 0.50196 0.51510 0.51908 0.52180 0.52203 Alpha virt. eigenvalues -- 0.52679 0.53945 0.54052 0.55070 0.55533 Alpha virt. eigenvalues -- 0.55702 0.55766 0.58400 0.58713 0.59323 Alpha virt. eigenvalues -- 0.59763 0.60537 0.60731 0.61787 0.62917 Alpha virt. eigenvalues -- 0.62934 0.63821 0.63888 0.65246 0.65919 Alpha virt. eigenvalues -- 0.66890 0.67399 0.67630 0.68245 0.69736 Alpha virt. eigenvalues -- 0.70587 0.71905 0.71925 0.72409 0.74383 Alpha virt. eigenvalues -- 0.74431 0.75401 0.76866 0.77826 0.78565 Alpha virt. eigenvalues -- 0.78621 0.79510 0.79922 0.80781 0.81976 Alpha virt. eigenvalues -- 0.82525 0.83477 0.83527 0.84137 0.84313 Alpha virt. eigenvalues -- 0.85584 0.86064 0.87263 0.89487 0.90914 Alpha virt. eigenvalues -- 0.92674 0.93844 0.94045 0.95121 0.98479 Alpha virt. eigenvalues -- 1.00827 1.02036 1.03545 1.05426 1.06111 Alpha virt. eigenvalues -- 1.07522 1.08269 1.09893 1.11726 1.12419 Alpha virt. eigenvalues -- 1.13087 1.13796 1.15550 1.17143 1.17207 Alpha virt. eigenvalues -- 1.18480 1.19106 1.20420 1.21852 1.22237 Alpha virt. eigenvalues -- 1.22715 1.24706 1.24828 1.25016 1.28236 Alpha virt. eigenvalues -- 1.30463 1.31194 1.31322 1.31846 1.32960 Alpha virt. eigenvalues -- 1.33344 1.35505 1.36742 1.37626 1.38807 Alpha virt. eigenvalues -- 1.44816 1.44845 1.45998 1.46818 1.48174 Alpha virt. eigenvalues -- 1.49674 1.53198 1.53417 1.55424 1.56328 Alpha virt. eigenvalues -- 1.58644 1.58649 1.59586 1.63271 1.65671 Alpha virt. eigenvalues -- 1.66460 1.66976 1.70613 1.70943 1.71685 Alpha virt. eigenvalues -- 1.73002 1.75622 1.75986 1.76880 1.78724 Alpha virt. eigenvalues -- 1.81431 1.86656 1.86888 1.88417 1.89398 Alpha virt. eigenvalues -- 1.92343 1.94514 1.98781 1.99258 2.06116 Alpha virt. eigenvalues -- 2.08753 2.12714 2.13092 2.16295 2.19393 Alpha virt. eigenvalues -- 2.19515 2.20716 2.21562 2.21953 2.26677 Alpha virt. eigenvalues -- 2.28738 2.32400 2.32787 2.33591 2.37959 Alpha virt. eigenvalues -- 2.38017 2.42800 2.44641 2.47404 2.50005 Alpha virt. eigenvalues -- 2.55793 2.57698 2.59481 2.62486 2.62826 Alpha virt. eigenvalues -- 2.65717 2.66310 2.66464 2.66904 2.70306 Alpha virt. eigenvalues -- 2.72107 2.72419 2.73425 2.73590 2.75713 Alpha virt. eigenvalues -- 2.76222 2.77601 2.80047 2.80991 2.82365 Alpha virt. eigenvalues -- 2.82656 2.83714 2.85479 2.88275 2.91436 Alpha virt. eigenvalues -- 2.92297 2.95968 2.96204 2.99752 3.05739 Alpha virt. eigenvalues -- 3.08663 3.08666 3.10772 3.11733 3.12057 Alpha virt. eigenvalues -- 3.16822 3.17385 3.20184 3.21677 3.23737 Alpha virt. eigenvalues -- 3.24682 3.24872 3.27032 3.27777 3.28299 Alpha virt. eigenvalues -- 3.28345 3.28888 3.29315 3.32713 3.34094 Alpha virt. eigenvalues -- 3.34639 3.34714 3.38317 3.40239 3.40780 Alpha virt. eigenvalues -- 3.40998 3.43196 3.45210 3.45583 3.46966 Alpha virt. eigenvalues -- 3.47321 3.48708 3.49032 3.52251 3.52333 Alpha virt. eigenvalues -- 3.54439 3.55999 3.56033 3.57540 3.58257 Alpha virt. eigenvalues -- 3.60024 3.60596 3.61617 3.62461 3.64910 Alpha virt. eigenvalues -- 3.68047 3.71032 3.71421 3.72022 3.74328 Alpha virt. eigenvalues -- 3.75134 3.75496 3.78292 3.83357 3.85090 Alpha virt. eigenvalues -- 3.86121 3.88403 3.91750 3.92378 3.93874 Alpha virt. eigenvalues -- 3.95408 3.96405 4.00382 4.07117 4.11700 Alpha virt. eigenvalues -- 4.13713 4.15685 4.18657 4.22627 4.22635 Alpha virt. eigenvalues -- 4.25193 4.40986 4.48994 4.53199 4.56824 Alpha virt. eigenvalues -- 4.64993 4.78710 4.80945 5.01943 5.07703 Alpha virt. eigenvalues -- 5.10247 5.28592 5.30175 5.42211 5.83983 Alpha virt. eigenvalues -- 6.14728 6.80424 6.90671 6.94978 7.04033 Alpha virt. eigenvalues -- 7.05400 7.10859 7.25649 7.26584 7.47107 Alpha virt. eigenvalues -- 7.58753 23.66593 23.87511 23.91427 23.98795 Alpha virt. eigenvalues -- 24.01322 24.02164 24.05552 24.08905 24.12458 Alpha virt. eigenvalues -- 24.14118 24.23289 50.02146 50.07694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087831 0.094651 -0.039673 -0.025913 -0.025913 0.075258 2 C 0.094651 5.378638 0.398583 0.409802 0.409802 -0.008675 3 H -0.039673 0.398583 0.560155 -0.027415 -0.027415 0.011535 4 H -0.025913 0.409802 -0.027415 0.547537 -0.028719 -0.001854 5 H -0.025913 0.409802 -0.027415 -0.028719 0.547537 -0.001854 6 O 0.075258 -0.008675 0.011535 -0.001854 -0.001854 8.341090 7 C -0.304984 0.096701 0.000380 0.001271 0.001271 0.141624 8 C 0.154813 -0.132132 0.005724 -0.004859 -0.004859 -0.048180 9 C -0.023980 -0.011831 0.000055 -0.000400 -0.000400 0.041780 10 C 0.007180 0.030307 0.000192 -0.000329 -0.000329 -0.017583 11 C 0.027556 0.008732 -0.000003 -0.000013 -0.000013 -0.007256 12 C -0.002509 -0.001252 -0.000000 0.000001 0.000001 0.001604 13 C 0.002977 0.000865 0.000000 -0.000001 -0.000001 -0.000566 14 C -0.013505 -0.004805 -0.000005 -0.000002 -0.000002 0.005059 15 C -0.012775 -0.016936 -0.000023 0.000019 0.000019 0.018499 16 H 0.001277 0.000299 0.000000 -0.000000 -0.000000 -0.000024 17 H -0.000014 -0.000002 0.000000 -0.000000 -0.000000 0.000000 18 H -0.000002 -0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000002 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H -0.000060 -0.000004 0.000000 -0.000000 -0.000000 -0.000009 21 H 0.000035 -0.000295 -0.000000 0.000000 0.000000 -0.000418 22 H 0.009134 0.010415 -0.000029 -0.000010 -0.000010 -0.002335 23 O 0.010878 0.001794 0.000051 -0.000090 -0.000090 0.011868 24 H 0.406101 -0.019538 -0.003508 0.007849 -0.008711 -0.034714 25 H 0.406101 -0.019538 -0.003508 -0.008711 0.007849 -0.034714 7 8 9 10 11 12 1 C -0.304984 0.154813 -0.023980 0.007180 0.027556 -0.002509 2 C 0.096701 -0.132132 -0.011831 0.030307 0.008732 -0.001252 3 H 0.000380 0.005724 0.000055 0.000192 -0.000003 -0.000000 4 H 0.001271 -0.004859 -0.000400 -0.000329 -0.000013 0.000001 5 H 0.001271 -0.004859 -0.000400 -0.000329 -0.000013 0.000001 6 O 0.141624 -0.048180 0.041780 -0.017583 -0.007256 0.001604 7 C 5.987905 -0.014989 -0.320218 -0.031968 0.062524 -0.061792 8 C -0.014989 5.376722 0.835916 -0.344018 -0.088754 -0.041943 9 C -0.320218 0.835916 5.800171 -0.083974 -1.222479 0.325125 10 C -0.031968 -0.344018 -0.083974 5.416368 0.334407 0.122376 11 C 0.062524 -0.088754 -1.222479 0.334407 7.849147 -0.730054 12 C -0.061792 -0.041943 0.325125 0.122376 -0.730054 5.859538 13 C 0.016877 0.013530 -0.207237 -0.327496 0.637323 0.060278 14 C -0.179886 -0.329574 0.016072 0.469729 -1.082624 0.839883 15 C -0.121707 0.341881 0.557947 -0.166233 -0.213809 -0.476890 16 H -0.000418 -0.001292 -0.011673 -0.038978 0.028761 -0.007792 17 H 0.000024 0.001111 0.002043 0.026800 0.000619 0.016255 18 H 0.000005 -0.000004 -0.000586 -0.002752 0.022589 -0.069187 19 H -0.000001 0.000135 0.002761 0.016340 -0.027877 0.403153 20 H 0.000863 -0.001134 -0.017822 -0.070352 0.445966 -0.052354 21 H -0.053269 -0.002124 0.419217 -0.064235 -0.006733 0.014974 22 H -0.076461 0.365830 -0.044678 -0.014715 0.003658 0.001769 23 O 0.308637 -0.098515 -0.028622 0.057264 0.037662 -0.003931 24 H 0.022619 -0.028173 -0.003198 0.001250 0.000616 -0.000140 25 H 0.022619 -0.028173 -0.003198 0.001250 0.000616 -0.000140 13 14 15 16 17 18 1 C 0.002977 -0.013505 -0.012775 0.001277 -0.000014 -0.000002 2 C 0.000865 -0.004805 -0.016936 0.000299 -0.000002 -0.000000 3 H 0.000000 -0.000005 -0.000023 0.000000 0.000000 0.000000 4 H -0.000001 -0.000002 0.000019 -0.000000 -0.000000 0.000000 5 H -0.000001 -0.000002 0.000019 -0.000000 -0.000000 0.000000 6 O -0.000566 0.005059 0.018499 -0.000024 0.000000 0.000000 7 C 0.016877 -0.179886 -0.121707 -0.000418 0.000024 0.000005 8 C 0.013530 -0.329574 0.341881 -0.001292 0.001111 -0.000004 9 C -0.207237 0.016072 0.557947 -0.011673 0.002043 -0.000586 10 C -0.327496 0.469729 -0.166233 -0.038978 0.026800 -0.002752 11 C 0.637323 -1.082624 -0.213809 0.028761 0.000619 0.022589 12 C 0.060278 0.839883 -0.476890 -0.007792 0.016255 -0.069187 13 C 5.310601 -0.001835 0.201654 0.020911 -0.062246 0.433310 14 C -0.001835 8.448393 -2.036843 -0.107690 0.397782 -0.074531 15 C 0.201654 -2.036843 7.867459 0.436380 -0.045045 0.028316 16 H 0.020911 -0.107690 0.436380 0.600905 -0.006562 -0.000425 17 H -0.062246 0.397782 -0.045045 -0.006562 0.587117 -0.005523 18 H 0.433310 -0.074531 0.028316 -0.000425 -0.005523 0.584347 19 H -0.068105 0.020235 -0.008506 0.000114 -0.000405 -0.005653 20 H 0.027647 -0.010557 0.010024 -0.000487 0.000097 -0.000393 21 H -0.001660 0.007558 0.002352 -0.000255 0.000024 -0.000002 22 H 0.000545 0.024231 0.018306 0.003472 0.000051 -0.000001 23 O 0.000891 0.004136 -0.002395 0.000071 0.000000 -0.000000 24 H 0.000075 -0.001909 -0.004446 -0.000046 -0.000000 0.000000 25 H 0.000075 -0.001909 -0.004446 -0.000046 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000002 -0.000060 0.000035 0.009134 0.010878 0.406101 2 C 0.000000 -0.000004 -0.000295 0.010415 0.001794 -0.019538 3 H -0.000000 0.000000 -0.000000 -0.000029 0.000051 -0.003508 4 H 0.000000 -0.000000 0.000000 -0.000010 -0.000090 0.007849 5 H 0.000000 -0.000000 0.000000 -0.000010 -0.000090 -0.008711 6 O 0.000000 -0.000009 -0.000418 -0.002335 0.011868 -0.034714 7 C -0.000001 0.000863 -0.053269 -0.076461 0.308637 0.022619 8 C 0.000135 -0.001134 -0.002124 0.365830 -0.098515 -0.028173 9 C 0.002761 -0.017822 0.419217 -0.044678 -0.028622 -0.003198 10 C 0.016340 -0.070352 -0.064235 -0.014715 0.057264 0.001250 11 C -0.027877 0.445966 -0.006733 0.003658 0.037662 0.000616 12 C 0.403153 -0.052354 0.014974 0.001769 -0.003931 -0.000140 13 C -0.068105 0.027647 -0.001660 0.000545 0.000891 0.000075 14 C 0.020235 -0.010557 0.007558 0.024231 0.004136 -0.001909 15 C -0.008506 0.010024 0.002352 0.018306 -0.002395 -0.004446 16 H 0.000114 -0.000487 -0.000255 0.003472 0.000071 -0.000046 17 H -0.000405 0.000097 0.000024 0.000051 0.000000 -0.000000 18 H -0.005653 -0.000393 -0.000002 -0.000001 -0.000000 0.000000 19 H 0.583959 -0.006091 -0.000047 -0.000000 0.000001 -0.000000 20 H -0.006091 0.571476 0.007203 0.000089 -0.000204 -0.000000 21 H -0.000047 0.007203 0.530880 0.008476 0.006031 -0.000052 22 H -0.000000 0.000089 0.008476 0.612585 0.004913 -0.002648 23 O 0.000001 -0.000204 0.006031 0.004913 8.165225 0.001397 24 H -0.000000 -0.000000 -0.000052 -0.002648 0.001397 0.607226 25 H -0.000000 -0.000000 -0.000052 -0.002648 0.001397 -0.060829 25 1 C 0.406101 2 C -0.019538 3 H -0.003508 4 H -0.008711 5 H 0.007849 6 O -0.034714 7 C 0.022619 8 C -0.028173 9 C -0.003198 10 C 0.001250 11 C 0.000616 12 C -0.000140 13 C 0.000075 14 C -0.001909 15 C -0.004446 16 H -0.000046 17 H -0.000000 18 H 0.000000 19 H -0.000000 20 H -0.000000 21 H -0.000052 22 H -0.002648 23 O 0.001397 24 H -0.060829 25 H 0.607226 Mulliken charges: 1 1 C 0.165534 2 C -0.625580 3 H 0.124905 4 H 0.131839 5 H 0.131839 6 O -0.490132 7 C 0.502371 8 C 0.073061 9 C -0.020792 10 C 0.679498 11 C -0.080562 12 C -0.196971 13 C -0.058414 14 C -0.387402 15 C -0.372802 16 H 0.083500 17 H 0.087875 18 H 0.090492 19 H 0.089985 20 H 0.096103 21 H 0.132396 22 H 0.080063 23 O -0.478368 24 H 0.120780 25 H 0.120780 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.407094 2 C -0.236997 6 O -0.490132 7 C 0.502371 8 C 0.153125 9 C 0.111604 10 C 0.679498 11 C 0.015541 12 C -0.106985 13 C 0.032079 14 C -0.299527 15 C -0.289302 23 O -0.478368 Electronic spatial extent (au): = 3870.0789 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6010 Y= -3.6201 Z= 0.0000 Tot= 5.1062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0075 YY= -77.3152 ZZ= -80.6292 XY= -13.5333 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3098 YY= -0.9979 ZZ= -4.3119 XY= -13.5333 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.0869 YYY= -50.9497 ZZZ= 0.0000 XYY= -32.7025 XXY= -4.3441 XXZ= 0.0000 XZZ= -3.3409 YZZ= 23.2002 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -999.8702 YYYY= -3916.8098 ZZZZ= -103.9045 XXXY= 421.5965 XXXZ= -0.0000 YYYX= 352.3893 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -804.8259 XXZZ= -200.7088 YYZZ= -739.0231 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 170.8612 N-N= 7.071539471145D+02 E-N=-2.758499390387D+03 KE= 5.746413263053D+02 Symmetry A' KE= 5.535614255731D+02 Symmetry A" KE= 2.107990073219D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C11H12O2\BESSELMAN\25-Dec -2021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C11H12O2 UW Boo tcamp anti-ethyl trans-cinnamate\\0,1\C\C,1,1.514783523\H,2,1.09247051 5,1,109.8934379\H,2,1.090946239,1,110.6780004,3,119.9007909,0\H,2,1.09 0946239,1,110.6780004,3,-119.9007909,0\O,1,1.440026061,2,107.2548236,3 ,180.,0\C,6,1.360188685,1,122.6968411,2,180.,0\C,7,1.482687477,6,118.4 536849,1,0.,0\C,8,1.340881944,7,119.4936672,6,180.,0\C,9,1.46040072,8, 127.8004729,7,180.,0\C,10,1.402206636,9,118.3960335,8,180.,0\C,11,1.38 91305,10,121.122648,9,180.,0\C,12,1.390102853,11,119.9584726,10,0.,0\C ,13,1.394622509,12,119.6842974,11,0.,0\C,10,1.403933963,11,118.1336601 ,12,0.,0\H,15,1.083034097,10,120.0628392,11,180.,0\H,14,1.083509757,15 ,119.7444408,10,180.,0\H,13,1.08338265,12,120.22858,11,180.,0\H,12,1.0 83332762,13,120.1815492,14,180.,0\H,11,1.084107847,12,119.8412809,13,1 80.,0\H,9,1.086252858,10,115.9296512,11,0.,0\H,8,1.080368871,9,121.067 9454,10,0.,0\O,7,1.207197645,8,123.5917432,9,0.,0\H,1,1.093574037,2,11 0.6849851,3,60.35687279,0\H,1,1.093574037,2,110.6849851,3,-60.35687279 ,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-577.0124722\RMSD=5.258e-09 \Dipole=1.9343494,0.,-0.5422505\Quadrupole=-5.8118879,-3.2057829,9.017 6708,0.,7.1941725,0.\PG=CS [SG(C11H8O2),X(H4)]\\@ The archive entry for this job was punched. LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 44 minutes 43.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 53.9 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 08:09:09 2021.