Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556332/Gau-11883.inp" -scrdir="/scratch/webmo-13362/556332/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11884. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR 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=1,74=-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; ----------------------------- C10H13O2N phenacetin isomer 1 ----------------------------- 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 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 11 B13 12 A12 7 D11 0 N 10 B14 9 A13 8 D12 0 C 15 B15 10 A14 9 D13 0 C 16 B16 15 A15 10 D14 0 H 17 B17 16 A16 15 D15 0 H 17 B18 16 A17 15 D16 0 H 17 B19 16 A18 15 D17 0 O 16 B20 17 A19 18 D18 0 H 15 B21 10 A20 9 D19 0 H 9 B22 10 A21 11 D20 0 H 8 B23 9 A22 10 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.51901 B2 1.09538 B3 1.09448 B4 1.09448 B5 1.42478 B6 1.36737 B7 1.4015 B8 1.3889 B9 1.40601 B10 1.39868 B11 1.39878 B12 1.08378 B13 1.08876 B14 1.41467 B15 1.37747 B16 1.52536 B17 1.09037 B18 1.09672 B19 1.09672 B20 1.22298 B21 1.01131 B22 1.08077 B23 1.08569 B24 1.10009 B25 1.10009 A1 110.1616 A2 110.58894 A3 110.58894 A4 107.57417 A5 118.61671 A6 116.06341 A7 121.3471 A8 119.79139 A9 118.78279 A10 119.01876 A11 121.2728 A12 118.85113 A13 123.45109 A14 129.22058 A15 113.48491 A16 108.34798 A17 111.27393 A18 111.27393 A19 122.35969 A20 114.72299 A21 119.41824 A22 120.28781 A23 110.83871 A24 110.83871 D1 119.99721 D2 -119.99721 D3 180. D4 180. D5 180. D6 180. D7 0. D8 0. D9 0. D10 180. D11 180. D12 180. D13 0. D14 180. D15 180. D16 -60.16857 D17 60.16857 D18 0. D19 180. D20 180. D21 180. D22 59.79291 D23 -59.79291 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 1.519011 3 1 0 1.028257 0.000000 1.896554 4 1 0 -0.512245 0.887335 1.903899 5 1 0 -0.512245 -0.887335 1.903899 6 8 0 -1.358282 0.000000 -0.430198 7 6 0 -1.620184 0.000000 -1.772247 8 6 0 -2.973800 0.000000 -2.135476 9 6 0 -3.364230 0.000000 -3.468376 10 6 0 -2.389613 0.000000 -4.481776 11 6 0 -1.039228 0.000000 -4.117425 12 6 0 -0.647815 0.000000 -2.777772 13 1 0 0.409169 0.000000 -2.538275 14 1 0 -0.271217 0.000000 -4.889149 15 7 0 -2.699817 0.000000 -5.862018 16 6 0 -3.931987 0.000000 -6.477807 17 6 0 -3.850318 0.000000 -8.000977 18 1 0 -4.865393 0.000000 -8.399131 19 1 0 -3.321357 0.886562 -8.371106 20 1 0 -3.321357 -0.886562 -8.371106 21 8 0 -4.998607 0.000000 -5.879479 22 1 0 -1.896309 0.000000 -6.476114 23 1 0 -4.410746 0.000000 -3.738324 24 1 0 -3.719572 0.000000 -1.346458 25 1 0 0.517278 -0.888519 -0.391343 26 1 0 0.517278 0.888519 -0.391343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519011 0.000000 3 H 2.157366 1.095377 0.000000 4 H 2.162080 1.094485 1.777798 0.000000 5 H 2.162080 1.094485 1.777798 1.774670 0.000000 6 O 1.424781 2.375784 3.333068 2.636504 2.636504 7 C 2.401220 3.668430 4.524859 3.940678 3.940678 8 C 3.661113 4.711557 5.680998 4.812813 4.812813 9 C 4.831943 6.015985 6.933716 6.146749 6.146749 10 C 5.079033 6.459079 7.236362 6.714814 6.714814 11 C 4.246549 5.731440 6.359437 6.109126 6.109126 12 C 2.852312 4.345344 4.965737 4.766947 4.766947 13 H 2.571042 4.077866 4.477831 4.622691 4.622691 14 H 4.896666 6.413897 6.909008 6.854995 6.854995 15 N 6.453857 7.859301 8.607786 8.116791 8.116791 16 C 7.577764 8.911208 9.733136 9.095878 9.095878 17 C 8.879222 10.269135 11.034565 10.489836 10.489836 18 H 9.706567 11.047244 11.863231 11.220057 11.220057 19 H 9.049465 10.470522 11.186151 10.652081 10.798775 20 H 9.049465 10.470522 11.186151 10.798775 10.652081 21 O 7.717146 8.928814 9.838179 9.027501 9.027501 22 H 6.748039 8.216934 8.868746 8.539766 8.539766 23 H 5.781847 6.862526 7.831642 6.915226 6.915226 24 H 3.955776 4.695330 5.749696 4.651787 4.651787 25 H 1.100087 2.169446 2.506998 3.079239 2.515563 26 H 1.100087 2.169446 2.506998 2.515563 3.079239 6 7 8 9 10 6 O 0.000000 7 C 1.367365 0.000000 8 C 2.349015 1.401504 0.000000 9 C 3.640653 2.432807 1.388905 0.000000 10 C 4.180781 2.816659 2.417933 1.406008 0.000000 11 C 3.701005 2.416064 2.769601 2.413898 1.398676 12 C 2.452726 1.398778 2.413038 2.802828 2.436697 13 H 2.750976 2.169118 3.406865 3.886339 3.407401 14 H 4.589548 3.396290 3.858325 3.403723 2.157211 15 N 5.595032 4.229874 3.736600 2.484143 1.414671 16 C 6.572482 5.242778 4.446792 3.062519 2.522509 17 C 7.970379 6.615933 5.930631 4.558591 3.810306 18 H 8.706533 7.378819 6.543049 5.154205 4.634129 19 H 8.227859 6.872038 6.307921 4.982428 4.096464 20 H 8.227859 6.872038 6.307921 4.982428 4.096464 21 O 6.553367 5.318185 4.256453 2.912834 2.959800 22 H 6.069808 4.711964 4.472373 3.346831 2.054441 23 H 4.501248 3.413605 2.152658 1.080772 2.153532 24 H 2.532829 2.142131 1.085691 2.151466 3.405732 25 H 2.075740 2.695386 4.002386 5.032266 5.096187 26 H 2.075740 2.695386 4.002386 5.032266 5.096187 11 12 13 14 15 11 C 0.000000 12 C 1.395662 0.000000 13 H 2.142795 1.083778 0.000000 14 H 1.088760 2.144700 2.447352 0.000000 15 N 2.408560 3.704495 4.551161 2.616214 0.000000 16 C 3.733558 4.947327 5.862214 3.990623 1.377475 17 C 4.794185 6.126818 6.927074 4.742725 2.428744 18 H 5.742173 7.027634 7.884836 5.781560 3.335665 19 H 4.907943 6.262523 6.980311 4.713107 2.732732 20 H 4.907943 6.262523 6.980311 4.713107 2.732732 21 O 4.333765 5.343217 6.356704 4.830007 2.298856 22 H 2.509582 3.903392 4.563092 2.271428 1.011305 23 H 3.392765 3.883595 4.967062 4.296522 2.727151 24 H 3.855192 3.388856 4.297317 4.943866 4.629275 25 H 4.134714 2.800348 2.326041 4.652036 6.408389 26 H 4.134714 2.800348 2.326041 4.652036 6.408389 16 17 18 19 20 16 C 0.000000 17 C 1.525358 0.000000 18 H 2.136055 1.090369 0.000000 19 H 2.177944 1.096716 1.780681 0.000000 20 H 2.177944 1.096716 1.780681 1.773124 0.000000 21 O 1.222978 2.412328 2.523171 3.131671 3.131671 22 H 2.035678 2.478580 3.537436 2.531353 2.531353 23 H 2.781003 4.299336 4.682929 4.841015 4.841015 24 H 5.135744 6.655804 7.145145 7.091562 7.091562 25 H 7.591473 8.818837 9.689544 9.031203 8.855040 26 H 7.591473 8.818837 9.689544 8.855040 9.031203 21 22 23 24 25 21 O 0.000000 22 H 3.159149 0.000000 23 H 2.220388 3.717241 0.000000 24 H 4.710012 5.444048 2.489729 0.000000 25 H 7.831607 6.606005 6.023053 4.433125 0.000000 26 H 7.831607 6.606005 6.023053 4.433125 1.777038 26 26 H 0.000000 Stoichiometry C10H13NO2 Framework group CS[SG(C10H7NO2),X(H6)] Deg. of freedom 46 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 1.526925 -3.686369 0.000000 2 6 0 1.248277 -5.179604 0.000000 3 1 0 2.189829 -5.739364 0.000000 4 1 0 0.674120 -5.463994 0.887335 5 1 0 0.674120 -5.463994 -0.887335 6 8 0 0.270608 -3.014307 0.000000 7 6 0 0.259336 -1.646988 0.000000 8 6 0 -1.004680 -1.041615 0.000000 9 6 0 -1.143977 0.340287 0.000000 10 6 0 0.000000 1.157707 0.000000 11 6 0 1.260634 0.551823 0.000000 12 6 0 1.399658 -0.836898 0.000000 13 1 0 2.394773 -1.266225 0.000000 14 1 0 2.157178 1.169567 0.000000 15 7 0 -0.051748 2.571431 0.000000 16 6 0 -1.150048 3.402800 0.000000 17 6 0 -0.790354 4.885142 0.000000 18 1 0 -1.715167 5.462745 0.000000 19 1 0 -0.202473 5.151957 0.886562 20 1 0 -0.202473 5.151957 -0.886562 21 8 0 -2.308326 3.010286 0.000000 22 1 0 0.850775 3.027710 0.000000 23 1 0 -2.123215 0.797628 0.000000 24 1 0 -1.882534 -1.680440 0.000000 25 1 0 2.107213 -3.396556 -0.888519 26 1 0 2.107213 -3.396556 0.888519 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3166678 0.2962928 0.2733959 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 163 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 221 basis functions, 416 primitive gaussians, 221 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 747.3544001681 Hartrees. NAtoms= 26 NActive= 26 NUniq= 23 SFac= 1.28D+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= 221 RedAO= T EigKep= 4.16D-04 NBF= 163 58 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 163 58 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. 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") (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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -594.105457847 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 221 NBasis= 221 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 221 NOA= 48 NOB= 48 NVA= 173 NVB= 173 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= 26 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= 2.77D-13 3.33D-08 XBig12= 4.23D+01 1.22D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.77D-13 3.33D-08 XBig12= 7.43D-02 9.70D-02. 3 vectors produced by pass 2 Test12= 2.77D-13 3.33D-08 XBig12= 5.40D-04 8.35D-03. 3 vectors produced by pass 3 Test12= 2.77D-13 3.33D-08 XBig12= 1.08D-06 2.55D-04. 3 vectors produced by pass 4 Test12= 2.77D-13 3.33D-08 XBig12= 3.41D-09 1.73D-05. 3 vectors produced by pass 5 Test12= 2.77D-13 3.33D-08 XBig12= 4.65D-12 6.36D-07. InvSVY: IOpt=1 It= 1 EMax= 5.54D-17 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 128.8790 Anisotropy = 55.0055 XX= 150.6330 YX= -19.3026 ZX= -0.0000 XY= -27.0717 YY= 129.5054 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 106.4986 Eigenvalues: 106.4986 114.5891 165.5493 2 C Isotropic = 173.8600 Anisotropy = 21.6768 XX= 173.0651 YX= 3.3639 ZX= 0.0000 XY= -3.0180 YY= 188.3093 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 160.2057 Eigenvalues: 160.2057 173.0631 188.3113 3 H Isotropic = 31.1578 Anisotropy = 9.0086 XX= 32.8212 YX= -3.7759 ZX= -0.0000 XY= -4.2482 YY= 33.4565 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 27.1956 Eigenvalues: 27.1956 29.1142 37.1635 4 H Isotropic = 30.6502 Anisotropy = 7.6896 XX= 29.0532 YX= 1.1181 ZX= -3.0901 XY= 1.9343 YY= 31.5129 ZY= -3.0238 XZ= -2.6064 YZ= -2.7480 ZZ= 31.3846 Eigenvalues: 27.0984 29.0756 35.7767 5 H Isotropic = 30.6502 Anisotropy = 7.6896 XX= 29.0532 YX= 1.1181 ZX= 3.0901 XY= 1.9343 YY= 31.5129 ZY= 3.0238 XZ= 2.6064 YZ= 2.7480 ZZ= 31.3846 Eigenvalues: 27.0984 29.0756 35.7767 6 O Isotropic = 218.4042 Anisotropy = 62.0129 XX= 145.1225 YX= 25.1854 ZX= -0.0000 XY= 0.4304 YY= 258.3150 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 251.7752 Eigenvalues: 143.6914 251.7752 259.7462 7 C Isotropic = 43.4087 Anisotropy = 121.1950 XX= 30.3847 YX= 5.4912 ZX= -0.0000 XY= 8.7907 YY= -24.3640 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 124.2053 Eigenvalues: -25.2801 31.3008 124.2053 8 C Isotropic = 77.2069 Anisotropy = 136.9774 XX= 19.6186 YX= -27.5231 ZX= 0.0000 XY= -32.2098 YY= 43.4770 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 168.5252 Eigenvalues: -0.6129 63.7085 168.5252 9 C Isotropic = 75.9456 Anisotropy = 158.1893 XX= 3.3182 YX= 16.1196 ZX= 0.0000 XY= 15.9225 YY= 43.1136 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 181.4052 Eigenvalues: -2.3300 48.7617 181.4052 10 C Isotropic = 63.4168 Anisotropy = 131.2290 XX= 57.6879 YX= 6.1267 ZX= 0.0000 XY= 4.2874 YY= -18.3404 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 150.9028 Eigenvalues: -18.6954 58.0429 150.9028 11 C Isotropic = 80.5187 Anisotropy = 123.0016 XX= 26.7078 YX= -33.2539 ZX= 0.0000 XY= -32.7590 YY= 52.3284 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 162.5198 Eigenvalues: 4.1129 74.9233 162.5198 12 C Isotropic = 87.0266 Anisotropy = 139.8196 XX= 17.2408 YX= 12.1294 ZX= 0.0000 XY= 30.1286 YY= 63.5994 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 180.2396 Eigenvalues: 9.0558 71.7844 180.2396 13 H Isotropic = 25.9900 Anisotropy = 7.7151 XX= 26.1605 YX= 1.3064 ZX= 0.0000 XY= 1.7572 YY= 30.6616 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.1480 Eigenvalues: 21.1480 25.6887 31.1335 14 H Isotropic = 26.1258 Anisotropy = 6.5279 XX= 27.1682 YX= -1.6952 ZX= 0.0000 XY= -2.1509 YY= 29.3604 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.8489 Eigenvalues: 21.8489 26.0508 30.4778 15 N Isotropic = 123.6694 Anisotropy = 106.0730 XX= 74.7402 YX= -104.0596 ZX= 0.0000 XY= -50.4462 YY= 144.5035 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 151.7643 Eigenvalues: 24.8590 151.7643 194.3847 16 C Isotropic = 34.7572 Anisotropy = 92.9996 XX= 41.8982 YX= 41.8293 ZX= 0.0000 XY= 28.2450 YY= -34.3836 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 96.7569 Eigenvalues: -48.0339 55.5485 96.7569 17 C Isotropic = 166.1672 Anisotropy = 44.9162 XX= 163.5390 YX= 5.2584 ZX= 0.0000 XY= -4.4206 YY= 196.1060 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 138.8566 Eigenvalues: 138.8566 163.5336 196.1114 18 H Isotropic = 30.5868 Anisotropy = 7.1150 XX= 32.1699 YX= -0.7983 ZX= -0.0000 XY= -5.0740 YY= 32.6023 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 26.9883 Eigenvalues: 26.9883 29.4421 35.3302 19 H Isotropic = 30.2161 Anisotropy = 5.5761 XX= 29.4025 YX= 0.1001 ZX= 2.6597 XY= 1.1043 YY= 31.6693 ZY= 2.6737 XZ= 2.1648 YZ= 1.8664 ZZ= 29.5764 Eigenvalues: 26.7568 29.9579 33.9335 20 H Isotropic = 30.2161 Anisotropy = 5.5761 XX= 29.4025 YX= 0.1001 ZX= -2.6597 XY= 1.1043 YY= 31.6693 ZY= -2.6737 XZ= -2.1648 YZ= -1.8664 ZZ= 29.5764 Eigenvalues: 26.7568 29.9579 33.9335 21 O Isotropic = -81.4242 Anisotropy = 612.3914 XX= -400.7158 YX= -28.4100 ZX= 0.0000 XY= 15.6665 YY= -170.3936 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 326.8367 Eigenvalues: -400.8919 -170.2174 326.8367 22 H Isotropic = 26.7224 Anisotropy = 8.0188 XX= 28.5878 YX= -2.3639 ZX= 0.0000 XY= -0.4574 YY= 31.4965 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 20.0828 Eigenvalues: 20.0828 28.0160 32.0682 23 H Isotropic = 23.6077 Anisotropy = 9.4070 XX= 24.3000 YX= 0.2443 ZX= 0.0000 XY= 0.9196 YY= 29.8183 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 16.7047 Eigenvalues: 16.7047 24.2393 29.8790 24 H Isotropic = 25.4886 Anisotropy = 6.2831 XX= 27.0568 YX= -1.9337 ZX= 0.0000 XY= -2.2562 YY= 28.0026 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.4065 Eigenvalues: 21.4065 25.3820 29.6774 25 H Isotropic = 28.4062 Anisotropy = 5.4803 XX= 29.4521 YX= 0.0630 ZX= -4.1094 XY= -1.2410 YY= 29.6846 ZY= 0.0843 XZ= -3.4495 YZ= 0.3259 ZZ= 26.0818 Eigenvalues: 23.6251 29.5336 32.0597 26 H Isotropic = 28.4062 Anisotropy = 5.4803 XX= 29.4521 YX= 0.0630 ZX= 4.1094 XY= -1.2410 YY= 29.6846 ZY= -0.0843 XZ= 3.4495 YZ= -0.3259 ZZ= 26.0818 Eigenvalues: 23.6251 29.5336 32.0597 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17047 -19.11480 -14.37302 -10.29209 -10.24279 Alpha occ. eigenvalues -- -10.24012 -10.22784 -10.19434 -10.19265 -10.18818 Alpha occ. eigenvalues -- -10.18362 -10.18055 -10.17984 -1.05709 -1.03344 Alpha occ. eigenvalues -- -0.93671 -0.84296 -0.77730 -0.75052 -0.74395 Alpha occ. eigenvalues -- -0.71010 -0.64737 -0.61279 -0.60671 -0.56397 Alpha occ. eigenvalues -- -0.53866 -0.52387 -0.48229 -0.48031 -0.45865 Alpha occ. eigenvalues -- -0.45223 -0.44056 -0.42058 -0.41904 -0.40157 Alpha occ. eigenvalues -- -0.40032 -0.39665 -0.39189 -0.38589 -0.37940 Alpha occ. eigenvalues -- -0.35503 -0.35462 -0.32519 -0.32226 -0.27788 Alpha occ. eigenvalues -- -0.24849 -0.24801 -0.19693 Alpha virt. eigenvalues -- -0.00011 0.00290 0.05257 0.06880 0.09622 Alpha virt. eigenvalues -- 0.10225 0.12464 0.13119 0.14355 0.14887 Alpha virt. eigenvalues -- 0.15670 0.16540 0.16744 0.17386 0.18468 Alpha virt. eigenvalues -- 0.19238 0.19587 0.20021 0.22096 0.23156 Alpha virt. eigenvalues -- 0.25319 0.27036 0.30240 0.32420 0.33466 Alpha virt. eigenvalues -- 0.35341 0.38072 0.40018 0.48677 0.50636 Alpha virt. eigenvalues -- 0.51599 0.52900 0.53518 0.53669 0.54011 Alpha virt. eigenvalues -- 0.54487 0.56377 0.57163 0.57610 0.58886 Alpha virt. eigenvalues -- 0.59359 0.59882 0.60216 0.61428 0.62546 Alpha virt. eigenvalues -- 0.63733 0.64418 0.66525 0.66829 0.68909 Alpha virt. eigenvalues -- 0.69124 0.73540 0.73551 0.76911 0.78413 Alpha virt. eigenvalues -- 0.81782 0.82420 0.83120 0.85258 0.86075 Alpha virt. eigenvalues -- 0.86253 0.86636 0.87619 0.88100 0.89451 Alpha virt. eigenvalues -- 0.89962 0.90722 0.92929 0.93337 0.94518 Alpha virt. eigenvalues -- 0.95352 0.96839 0.98739 0.99795 1.02058 Alpha virt. eigenvalues -- 1.02335 1.03960 1.08307 1.11495 1.14282 Alpha virt. eigenvalues -- 1.16781 1.18524 1.23223 1.25037 1.27073 Alpha virt. eigenvalues -- 1.29722 1.29946 1.32970 1.36288 1.37169 Alpha virt. eigenvalues -- 1.38145 1.41533 1.43831 1.45709 1.47120 Alpha virt. eigenvalues -- 1.47774 1.48253 1.51109 1.51730 1.54511 Alpha virt. eigenvalues -- 1.58966 1.65822 1.67541 1.73732 1.78255 Alpha virt. eigenvalues -- 1.79706 1.80829 1.81499 1.83047 1.84742 Alpha virt. eigenvalues -- 1.87502 1.87869 1.90139 1.90437 1.92439 Alpha virt. eigenvalues -- 1.94349 1.96133 1.97463 1.99169 2.01962 Alpha virt. eigenvalues -- 2.05886 2.06694 2.08877 2.11409 2.12284 Alpha virt. eigenvalues -- 2.13720 2.14828 2.16774 2.16826 2.20059 Alpha virt. eigenvalues -- 2.24855 2.26215 2.29094 2.31398 2.33826 Alpha virt. eigenvalues -- 2.34980 2.35560 2.39131 2.39188 2.43468 Alpha virt. eigenvalues -- 2.43611 2.52720 2.55301 2.59740 2.60567 Alpha virt. eigenvalues -- 2.63816 2.66090 2.67881 2.69951 2.74519 Alpha virt. eigenvalues -- 2.77339 2.78930 2.83645 2.91348 2.96130 Alpha virt. eigenvalues -- 2.99316 3.03026 3.16284 3.30350 3.44827 Alpha virt. eigenvalues -- 4.03600 4.06670 4.10262 4.10561 4.12595 Alpha virt. eigenvalues -- 4.17728 4.20997 4.30549 4.33467 4.41588 Alpha virt. eigenvalues -- 4.45086 4.54299 4.79733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807629 0.385543 -0.027854 -0.030359 -0.030359 0.234328 2 C 0.385543 5.082782 0.360893 0.374797 0.374797 -0.048926 3 H -0.027854 0.360893 0.571310 -0.027125 -0.027125 0.003058 4 H -0.030359 0.374797 -0.027125 0.548222 -0.030178 0.001787 5 H -0.030359 0.374797 -0.027125 -0.030178 0.548222 0.001787 6 O 0.234328 -0.048926 0.003058 0.001787 0.001787 8.244924 7 C -0.035935 0.002991 -0.000075 0.000122 0.000122 0.275864 8 C 0.003693 -0.000201 0.000003 -0.000024 -0.000024 -0.053173 9 C -0.000111 0.000004 -0.000000 -0.000000 -0.000000 0.003115 10 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000106 11 C 0.000527 -0.000007 -0.000000 0.000000 0.000000 0.004086 12 C -0.007962 0.000423 0.000010 0.000014 0.000014 -0.060766 13 H 0.005968 -0.000132 0.000022 0.000006 0.000006 -0.007570 14 H -0.000007 -0.000000 0.000000 0.000000 0.000000 -0.000050 15 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 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 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 21 O -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 0.000002 -0.000000 0.000000 -0.000000 -0.000000 -0.000042 24 H -0.000330 -0.000020 0.000001 0.000010 0.000010 0.000206 25 H 0.361141 -0.038216 -0.000034 0.005513 -0.006732 -0.039098 26 H 0.361141 -0.038216 -0.000034 -0.006732 0.005513 -0.039098 7 8 9 10 11 12 1 C -0.035935 0.003693 -0.000111 0.000000 0.000527 -0.007962 2 C 0.002991 -0.000201 0.000004 -0.000000 -0.000007 0.000423 3 H -0.000075 0.000003 -0.000000 -0.000000 -0.000000 0.000010 4 H 0.000122 -0.000024 -0.000000 0.000000 0.000000 0.000014 5 H 0.000122 -0.000024 -0.000000 0.000000 0.000000 0.000014 6 O 0.275864 -0.053173 0.003115 0.000106 0.004086 -0.060766 7 C 4.513644 0.530371 -0.015784 -0.035306 -0.005472 0.466674 8 C 0.530371 5.021495 0.490481 -0.019188 -0.040664 -0.059153 9 C -0.015784 0.490481 4.999021 0.555388 -0.059676 -0.043548 10 C -0.035306 -0.019188 0.555388 4.532956 0.511976 -0.012075 11 C -0.005472 -0.040664 -0.059676 0.511976 5.055327 0.488883 12 C 0.466674 -0.059153 -0.043548 -0.012075 0.488883 5.084515 13 H -0.044161 0.004817 0.000602 0.003548 -0.038675 0.352115 14 H 0.003085 0.000532 0.006095 -0.045379 0.341726 -0.033675 15 N 0.000215 0.005084 -0.063691 0.229663 -0.056465 0.005588 16 C -0.000002 0.000455 -0.003402 -0.024797 0.004976 -0.000076 17 C 0.000000 0.000006 0.000426 0.005412 -0.000421 0.000001 18 H -0.000000 -0.000000 -0.000004 -0.000082 0.000003 -0.000000 19 H -0.000000 -0.000000 -0.000013 -0.000075 0.000003 -0.000000 20 H -0.000000 -0.000000 -0.000013 -0.000075 0.000003 -0.000000 21 O -0.000004 0.000809 -0.008861 -0.003282 0.000319 -0.000003 22 H -0.000028 -0.000021 0.005198 -0.028149 -0.005747 0.000032 23 H 0.003802 -0.038780 0.339972 -0.027895 0.006226 -0.000029 24 H -0.037681 0.346113 -0.040891 0.003708 0.000257 0.007879 25 H -0.003716 0.000102 -0.000004 -0.000003 -0.000153 0.005206 26 H -0.003716 0.000102 -0.000004 -0.000003 -0.000153 0.005206 13 14 15 16 17 18 1 C 0.005968 -0.000007 -0.000000 -0.000000 -0.000000 0.000000 2 C -0.000132 -0.000000 -0.000000 0.000000 -0.000000 0.000000 3 H 0.000022 0.000000 -0.000000 0.000000 -0.000000 0.000000 4 H 0.000006 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 H 0.000006 0.000000 0.000000 -0.000000 0.000000 -0.000000 6 O -0.007570 -0.000050 -0.000000 -0.000000 0.000000 -0.000000 7 C -0.044161 0.003085 0.000215 -0.000002 0.000000 -0.000000 8 C 0.004817 0.000532 0.005084 0.000455 0.000006 -0.000000 9 C 0.000602 0.006095 -0.063691 -0.003402 0.000426 -0.000004 10 C 0.003548 -0.045379 0.229663 -0.024797 0.005412 -0.000082 11 C -0.038675 0.341726 -0.056465 0.004976 -0.000421 0.000003 12 C 0.352115 -0.033675 0.005588 -0.000076 0.000001 -0.000000 13 H 0.593219 -0.006218 -0.000100 0.000001 -0.000000 0.000000 14 H -0.006218 0.617332 -0.009909 0.000111 -0.000007 0.000000 15 N -0.000100 -0.009909 7.282697 0.239550 -0.129921 0.004791 16 C 0.000001 0.000111 0.239550 4.335910 0.339931 -0.020475 17 C -0.000000 -0.000007 -0.129921 0.339931 5.346978 0.358476 18 H 0.000000 0.000000 0.004791 -0.020475 0.358476 0.500727 19 H 0.000000 -0.000005 0.002979 -0.022997 0.352081 -0.020371 20 H 0.000000 -0.000005 0.002979 -0.022997 0.352081 -0.020371 21 O -0.000000 0.000004 -0.091487 0.599959 -0.075221 0.005454 22 H -0.000016 0.008814 0.295515 -0.022461 0.002267 -0.000176 23 H 0.000010 -0.000163 -0.012703 0.002449 0.000516 0.000001 24 H -0.000171 0.000015 -0.000093 -0.000002 -0.000000 0.000000 25 H 0.002215 0.000002 0.000000 0.000000 -0.000000 -0.000000 26 H 0.002215 0.000002 0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 0.000000 0.000002 -0.000330 2 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000020 3 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 4 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000010 5 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000010 6 O 0.000000 0.000000 0.000000 -0.000000 -0.000042 0.000206 7 C -0.000000 -0.000000 -0.000004 -0.000028 0.003802 -0.037681 8 C -0.000000 -0.000000 0.000809 -0.000021 -0.038780 0.346113 9 C -0.000013 -0.000013 -0.008861 0.005198 0.339972 -0.040891 10 C -0.000075 -0.000075 -0.003282 -0.028149 -0.027895 0.003708 11 C 0.000003 0.000003 0.000319 -0.005747 0.006226 0.000257 12 C -0.000000 -0.000000 -0.000003 0.000032 -0.000029 0.007879 13 H 0.000000 0.000000 -0.000000 -0.000016 0.000010 -0.000171 14 H -0.000005 -0.000005 0.000004 0.008814 -0.000163 0.000015 15 N 0.002979 0.002979 -0.091487 0.295515 -0.012703 -0.000093 16 C -0.022997 -0.022997 0.599959 -0.022461 0.002449 -0.000002 17 C 0.352081 0.352081 -0.075221 0.002267 0.000516 -0.000000 18 H -0.020371 -0.020371 0.005454 -0.000176 0.000001 0.000000 19 H 0.547010 -0.029150 0.001172 0.000769 -0.000014 0.000000 20 H -0.029150 0.547010 0.001172 0.000769 -0.000014 0.000000 21 O 0.001172 0.001172 8.030245 0.003425 0.026315 -0.000001 22 H 0.000769 0.000769 0.003425 0.414459 -0.000196 0.000004 23 H -0.000014 -0.000014 0.026315 -0.000196 0.519658 -0.005795 24 H 0.000000 0.000000 -0.000001 0.000004 -0.005795 0.586168 25 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000031 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000031 25 26 1 C 0.361141 0.361141 2 C -0.038216 -0.038216 3 H -0.000034 -0.000034 4 H 0.005513 -0.006732 5 H -0.006732 0.005513 6 O -0.039098 -0.039098 7 C -0.003716 -0.003716 8 C 0.000102 0.000102 9 C -0.000004 -0.000004 10 C -0.000003 -0.000003 11 C -0.000153 -0.000153 12 C 0.005206 0.005206 13 H 0.002215 0.002215 14 H 0.000002 0.000002 15 N 0.000000 0.000000 16 C 0.000000 0.000000 17 C -0.000000 -0.000000 18 H -0.000000 -0.000000 19 H 0.000000 -0.000000 20 H -0.000000 0.000000 21 O -0.000000 -0.000000 22 H 0.000000 0.000000 23 H -0.000000 -0.000000 24 H 0.000031 0.000031 25 H 0.636842 -0.060816 26 H -0.060816 0.636842 Mulliken charges: 1 1 C -0.027053 2 C -0.456510 3 H 0.146950 4 H 0.163947 5 H 0.163947 6 O -0.520540 7 C 0.384988 8 C -0.192835 9 C -0.164299 10 C 0.353552 11 C -0.206882 12 C -0.199274 13 H 0.132299 14 H 0.117696 15 N -0.704695 16 C 0.593869 17 C -0.552605 18 H 0.192026 19 H 0.168610 20 H 0.168610 21 O -0.490014 22 H 0.325540 23 H 0.186681 24 H 0.140551 25 H 0.137720 26 H 0.137720 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.248388 2 C 0.018334 6 O -0.520540 7 C 0.384988 8 C -0.052284 9 C 0.022382 10 C 0.353552 11 C -0.089185 12 C -0.066975 15 N -0.379154 16 C 0.593869 17 C -0.023360 21 O -0.490014 Electronic spatial extent (au): = 3924.6560 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4233 Y= 0.3538 Z= 0.0000 Tot= 4.4374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.8452 YY= -60.6877 ZZ= -78.6957 XY= 4.7611 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4357 YY= 11.7218 ZZ= -6.2862 XY= 4.7611 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.3127 YYY= 30.4608 ZZZ= 0.0000 XYY= 40.6203 XXY= -29.0187 XXZ= -0.0000 XZZ= -2.8004 YZZ= 1.4065 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -791.1466 YYYY= -3870.3095 ZZZZ= -96.2248 XXXY= 580.1391 XXXZ= -0.0000 YYYX= 485.0312 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -852.7303 XXZZ= -148.4535 YYZZ= -719.7376 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 175.4010 N-N= 7.473544001681D+02 E-N=-2.877123716431D+03 KE= 5.885263280700D+02 Symmetry A' KE= 5.644223878289D+02 Symmetry A" KE= 2.410394024117D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C10H13N1O2\BESSELMAN\24-Dec-20 20\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C10H13O2N phenacetin is omer 1\\0,1\C\C,1,1.519011347\H,2,1.095377299,1,110.1615972\H,2,1.0944 84963,1,110.5889449,3,119.9972071,0\H,2,1.094484963,1,110.5889449,3,-1 19.9972071,0\O,1,1.424780592,2,107.5741684,3,180.,0\C,6,1.367365462,1, 118.6167127,2,180.,0\C,7,1.401503806,6,116.0634063,1,180.,0\C,8,1.3889 04889,7,121.3471029,6,180.,0\C,9,1.40600812,8,119.7913879,7,0.,0\C,10, 1.398675625,9,118.7827877,8,0.,0\C,7,1.398778064,8,119.0187604,9,0.,0\ H,12,1.083778361,7,121.2728018,8,180.,0\H,11,1.088760209,12,118.851135 ,7,180.,0\N,10,1.414670776,9,123.451092,8,180.,0\C,15,1.377474974,10,1 29.2205796,9,0.,0\C,16,1.52535818,15,113.4849122,10,180.,0\H,17,1.0903 68887,16,108.3479841,15,180.,0\H,17,1.096716232,16,111.2739311,15,-60. 16857343,0\H,17,1.096716232,16,111.2739311,15,60.16857343,0\O,16,1.222 977991,17,122.3596945,18,0.,0\H,15,1.011305241,10,114.7229882,9,180.,0 \H,9,1.080771877,10,119.4182425,11,180.,0\H,8,1.085691036,9,120.287811 4,10,180.,0\H,1,1.100087156,2,110.8387125,3,59.79291066,0\H,1,1.100087 156,2,110.8387125,3,-59.79291066,0\\Version=ES64L-G16RevC.01\State=1-A '\HF=-594.1054578\RMSD=3.599e-09\Dipole=1.6851956,0.,-0.4560532\Quadru pole=-4.888669,-4.6736087,9.5622778,0.,-1.0012298,0.\PG=CS [SG(C10H7N1 O2),X(H6)]\\@ The archive entry for this job was punched. BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 5 minutes 4.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 30.5 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 15:47:17 2020.