Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608985/Gau-28228.inp" -scrdir="/scratch/webmo-5066/608985/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28229. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 5-Mar-2019 ****************************************** --------------------------------------- #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; ---------------------- 4-isobutylacetophenone ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 C 1 B11 2 A10 3 D9 0 C 12 B12 1 A11 2 D10 0 C 13 B13 12 A12 1 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 12 B16 13 A15 14 D14 0 H 17 B17 12 A16 13 D15 0 H 16 B18 15 A17 14 D16 0 C 15 B19 14 A18 13 D17 0 C 20 B20 15 A19 14 D18 0 H 21 B21 20 A20 15 D19 0 H 21 B22 20 A21 15 D20 0 H 21 B23 20 A22 15 D21 0 O 20 B24 21 A23 22 D22 0 H 14 B25 13 A24 12 D23 0 H 13 B26 14 A25 15 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.54 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.54 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.4245 B16 1.4245 B17 1.09 B18 1.09 B19 1.54 B20 1.54 B21 1.09 B22 1.09 B23 1.09 B24 1.275 B25 1.09 B26 1.09 B27 1.09 B28 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 109.47122 A21 109.47122 A22 109.47122 A23 120. A24 120. A25 120. A26 109.47122 A27 109.47122 D1 -180. D2 -60. D3 60. D4 120. D5 180. D6 -60. D7 60. D8 -120. D9 180. D10 90. D11 180. D12 0. D13 0. D14 0. D15 180. D16 -180. D17 180. D18 180. D19 -180. D20 -60. D21 60. D22 0. D23 -180. D24 -180. D25 60. D26 -60. 15 tetrahedral angles replaced. 15 tetrahedral angles replaced. 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 6 0 -0.725963 1.257405 2.053333 8 1 0 -0.725963 1.257405 3.143333 9 1 0 -0.212132 2.147386 1.690000 10 1 0 -1.753625 1.257405 1.690000 11 1 0 -0.513831 -0.889981 1.903333 12 6 0 -1.451926 0.000000 -0.513333 13 6 0 -2.123442 1.233653 -0.750750 14 6 0 -3.466473 1.233653 -1.225583 15 6 0 -4.137989 0.000000 -1.463000 16 6 0 -3.466473 -1.233653 -1.225583 17 6 0 -2.123442 -1.233653 -0.750750 18 1 0 -1.609611 -2.177621 -0.569083 19 1 0 -3.980304 -2.177621 -1.407250 20 6 0 -5.589915 0.000000 -1.976333 21 6 0 -6.315878 -1.333679 -2.233000 22 1 0 -7.326237 -1.134504 -2.590216 23 1 0 -5.770953 -1.905250 -2.984308 24 1 0 -6.364274 -1.905250 -1.306143 25 8 0 -6.190956 1.104182 -2.188833 26 1 0 -3.980304 2.177621 -1.407250 27 1 0 -1.609611 2.177621 -0.569083 28 1 0 0.513831 -0.889981 -0.363333 29 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 C 2.514809 1.540000 2.514809 2.740870 3.462461 8 H 3.462461 2.163046 2.740870 2.514809 3.737486 9 H 2.740870 2.163046 2.740870 3.080996 3.737486 10 H 2.740870 2.163046 3.462461 3.737486 4.294772 11 H 2.163046 1.090000 2.163046 2.488748 2.488748 12 C 1.540000 2.514809 3.875582 4.669429 4.162607 13 C 2.567982 3.358339 4.708294 5.428539 5.214272 14 C 3.878194 4.602911 6.038530 6.693279 6.520703 15 C 4.389000 5.112823 6.603919 7.243304 6.927423 16 C 3.878194 4.602911 6.038530 6.693279 6.174776 17 C 2.567982 3.358339 4.708294 5.428539 4.774612 18 H 2.767081 3.432362 4.581715 5.281768 4.420942 19 H 4.750285 5.410281 6.799029 7.413431 6.826904 20 C 5.929000 6.603919 8.113306 8.706234 8.445250 21 C 6.830469 7.476934 8.971629 9.540568 9.174545 22 H 7.853029 8.486432 9.995289 10.545939 10.233337 23 H 6.770522 7.576493 9.009872 9.661674 9.095966 24 H 6.770522 7.227343 8.718316 9.193519 8.910503 25 O 6.658689 7.311043 8.810723 9.384288 9.249540 26 H 4.750285 5.410281 6.799029 7.413431 7.372841 27 H 2.767081 3.432362 4.581715 5.281768 5.224643 28 H 1.090000 2.163046 2.740870 3.737486 2.514809 29 H 1.090000 2.163046 2.740870 3.737486 3.080996 6 7 8 9 10 6 H 0.000000 7 C 2.740870 0.000000 8 H 3.080996 1.090000 0.000000 9 H 2.514809 1.090000 1.779963 0.000000 10 H 3.737486 1.090000 1.779963 1.779963 0.000000 11 H 3.059760 2.163046 2.488748 3.059760 2.488748 12 C 4.162607 2.948875 3.934374 3.317082 2.554754 13 C 4.774612 3.133113 4.137317 3.231915 2.468722 14 C 6.174776 4.273436 5.157363 4.463885 3.381574 15 C 6.927423 5.058418 5.868671 5.474032 4.148213 16 C 6.520703 4.946419 5.727408 5.524743 4.199982 17 C 5.214272 4.002649 4.829307 4.587133 3.507049 18 H 5.224643 4.411043 5.134420 5.075637 4.113830 19 H 7.372841 5.862233 6.564903 6.519031 5.133270 20 C 8.445250 6.440288 7.172871 6.853745 5.453456 21 C 9.429744 7.505566 8.177153 8.047575 6.551168 22 H 10.428803 8.417090 9.064129 8.927572 7.422633 23 H 9.461456 7.799496 8.544138 8.317061 6.927515 24 H 9.283297 7.285535 7.847979 7.952961 6.343291 25 O 9.034555 6.919942 7.636859 7.202774 5.895653 26 H 6.826904 4.838716 5.669686 4.877806 3.924010 27 H 4.420942 2.916282 3.925515 2.656561 2.443562 28 H 3.080996 3.462461 4.294772 3.737486 3.737486 29 H 2.514809 2.740870 3.737486 2.514809 3.080996 11 12 13 14 15 11 H 0.000000 12 C 2.740870 0.000000 13 C 3.760961 1.424500 0.000000 14 C 4.797712 2.467306 1.424500 0.000000 15 C 5.025812 2.849000 2.467306 1.424500 0.000000 16 C 4.315823 2.467306 2.849000 2.467306 1.424500 17 C 3.122998 1.424500 2.467306 2.849000 2.467306 18 H 2.995262 2.184034 3.454536 3.939000 3.454536 19 H 4.963307 3.454536 3.939000 3.454536 2.184034 20 C 6.450621 4.389000 3.878194 2.567982 1.540000 21 C 7.139319 5.328600 5.134665 3.965500 2.667358 22 H 8.164598 6.333094 6.005072 4.729500 3.566881 23 H 7.249630 5.328198 5.305265 4.272757 2.934438 24 H 6.749755 5.328198 5.305265 4.272757 2.934438 25 O 7.276830 5.146350 4.316192 2.892649 2.441460 26 H 5.690921 3.454536 2.184034 1.090000 2.184034 27 H 4.089469 2.184034 1.090000 2.184034 3.454536 28 H 2.488748 2.163046 3.408096 4.593051 4.862177 29 H 3.059760 2.163046 2.687640 4.087102 4.862177 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 H 2.184034 1.090000 0.000000 19 H 1.090000 2.184034 2.514500 0.000000 20 C 2.567982 3.878194 4.750285 2.767081 0.000000 21 C 3.023905 4.447875 5.062589 2.617060 1.540000 22 H 4.095098 5.519289 6.152470 3.699023 2.163046 23 H 2.975699 4.329453 4.819156 2.401608 2.163046 24 H 2.975699 4.329453 4.819156 2.401608 2.163046 25 O 3.717006 4.906957 5.863663 4.033371 1.275000 26 H 3.454536 3.939000 5.029000 4.355242 2.767081 27 H 3.939000 3.454536 4.355242 5.029000 4.750285 28 H 4.087102 2.687640 2.491857 4.790097 6.375700 29 H 4.593051 3.408096 3.736512 5.540505 6.375700 21 22 23 24 25 21 C 0.000000 22 H 1.090000 0.000000 23 H 1.090000 1.779963 0.000000 24 H 1.090000 1.779963 1.779963 0.000000 25 O 2.441460 2.541985 3.140998 3.140998 0.000000 26 H 4.297208 4.854364 4.728993 4.728993 2.578783 27 H 6.103015 6.909050 6.310303 6.310303 4.976402 28 H 7.094888 8.153862 6.884678 7.016266 7.229336 29 H 7.421943 8.397870 7.360797 7.484019 6.952158 26 27 28 29 26 H 0.000000 27 H 2.514500 0.000000 28 H 5.540505 3.736512 0.000000 29 H 4.790097 2.491857 1.779963 0.000000 Stoichiometry C12H16O Framework group C1[X(C12H16O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405933 -0.416754 -0.849452 2 6 0 3.179583 -0.213661 0.466534 3 6 0 4.688709 -0.373694 0.204753 4 1 0 5.236292 -0.229947 1.136198 5 1 0 4.886326 -1.373298 -0.182339 6 1 0 5.011655 0.368890 -0.524886 7 6 0 2.900380 1.198623 1.013434 8 1 0 3.447963 1.342371 1.944878 9 1 0 3.223327 1.941208 0.283795 10 1 0 1.832233 1.311894 1.198720 11 1 0 2.856636 -0.956245 1.196173 12 6 0 0.896808 -0.256720 -0.587672 13 6 0 0.285700 1.024768 -0.704011 14 6 0 -1.110241 1.172800 -0.461864 15 6 0 -1.895075 0.039343 -0.103378 16 6 0 -1.283967 -1.242146 0.012960 17 6 0 0.111974 -1.390177 -0.229186 18 1 0 0.579582 -2.370747 -0.140166 19 1 0 -1.884506 -2.109445 0.287267 20 6 0 -3.404200 0.199377 0.158402 21 6 0 -4.252669 -1.025982 0.545954 22 1 0 -5.288808 -0.719671 0.689790 23 1 0 -4.200742 -1.769976 -0.248953 24 1 0 -3.868996 -1.455600 1.471332 25 8 0 -3.951173 1.346374 0.054273 26 1 0 -1.577849 2.153370 -0.550884 27 1 0 0.886239 1.892068 -0.978317 28 1 0 2.603551 -1.416357 -1.236544 29 1 0 2.728880 0.325831 -1.579092 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2010094 0.3368817 0.3131383 Standard basis: 6-31G(d) (6D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 227 symmetry adapted basis functions of A symmetry. 227 basis functions, 428 primitive gaussians, 227 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 743.9141803850 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 227 RedAO= T EigKep= 5.17D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -542.140980843 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0108 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 227 NBasis= 227 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 227 NOA= 48 NOB= 48 NVA= 179 NVB= 179 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= 29 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= 2.86D-13 3.33D-08 XBig12= 3.62D+01 1.10D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.86D-13 3.33D-08 XBig12= 7.22D-02 1.32D-01. 3 vectors produced by pass 2 Test12= 2.86D-13 3.33D-08 XBig12= 4.14D-04 6.46D-03. 3 vectors produced by pass 3 Test12= 2.86D-13 3.33D-08 XBig12= 1.47D-06 2.96D-04. 3 vectors produced by pass 4 Test12= 2.86D-13 3.33D-08 XBig12= 4.43D-09 1.73D-05. 3 vectors produced by pass 5 Test12= 2.86D-13 3.33D-08 XBig12= 8.68D-12 1.50D-06. 1 vectors produced by pass 6 Test12= 2.86D-13 3.33D-08 XBig12= 2.82D-14 7.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 142.3379 Anisotropy = 28.3784 XX= 159.9451 YX= 4.6814 ZX= -2.3207 XY= 2.6789 YY= 131.4998 ZY= 1.1944 XZ= 11.4287 YZ= 0.9634 ZZ= 135.5690 Eigenvalues: 130.9679 134.7890 161.2569 2 C Isotropic = 156.7693 Anisotropy = 13.9324 XX= 163.9014 YX= 0.7638 ZX= -0.6071 XY= 8.0869 YY= 150.8221 ZY= -2.8082 XZ= 9.1411 YZ= -7.6406 ZZ= 155.5843 Eigenvalues: 145.4767 158.7735 166.0575 3 C Isotropic = 165.0860 Anisotropy = 34.9353 XX= 186.6037 YX= -9.7754 ZX= -1.0325 XY= -4.4305 YY= 155.5737 ZY= 1.6832 XZ= -3.8726 YZ= 2.1893 ZZ= 153.0805 Eigenvalues: 151.9562 154.9256 188.3762 4 H Isotropic = 31.0353 Anisotropy = 9.4733 XX= 34.3458 YX= -0.5826 ZX= 4.7661 XY= -0.8966 YY= 27.6692 ZY= 0.4253 XZ= 3.8726 YZ= 0.3021 ZZ= 31.0908 Eigenvalues: 27.1239 28.6311 37.3508 5 H Isotropic = 31.0415 Anisotropy = 8.8591 XX= 32.2711 YX= -4.4416 ZX= -1.3516 XY= -2.7433 YY= 33.5037 ZY= 1.8005 XZ= -0.3010 YZ= 2.0160 ZZ= 27.3496 Eigenvalues: 26.7960 29.3809 36.9476 6 H Isotropic = 31.4991 Anisotropy = 6.9557 XX= 33.6200 YX= 2.0236 ZX= -2.8566 XY= 1.3950 YY= 30.5251 ZY= -1.9820 XZ= -2.2369 YZ= -2.1126 ZZ= 30.3522 Eigenvalues: 28.2569 30.1041 36.1362 7 C Isotropic = 167.1721 Anisotropy = 21.3449 XX= 158.9425 YX= -0.7362 ZX= -2.6327 XY= -7.0537 YY= 178.3935 ZY= 6.8743 XZ= -1.9048 YZ= 4.9316 ZZ= 164.1803 Eigenvalues: 157.9140 162.2003 181.4020 8 H Isotropic = 31.4214 Anisotropy = 9.3440 XX= 29.4949 YX= -0.0713 ZX= 2.2763 XY= 0.7457 YY= 30.0206 ZY= 3.4767 XZ= 4.0367 YZ= 3.4172 ZZ= 34.7487 Eigenvalues: 27.1988 29.4146 37.6507 9 H Isotropic = 31.7989 Anisotropy = 6.8867 XX= 30.5125 YX= 1.1211 ZX= -0.4724 XY= 1.3166 YY= 35.7578 ZY= -2.2218 XZ= 1.0366 YZ= -1.2126 ZZ= 29.1264 Eigenvalues: 28.5338 30.4728 36.3901 10 H Isotropic = 30.7998 Anisotropy = 7.7525 XX= 35.5441 YX= -0.6498 ZX= 0.0950 XY= -1.6510 YY= 28.2335 ZY= 2.4420 XZ= 3.3771 YZ= 4.8742 ZZ= 28.6219 Eigenvalues: 24.3942 32.0372 35.9682 11 H Isotropic = 30.7780 Anisotropy = 6.6679 XX= 30.3364 YX= 1.3875 ZX= -0.8395 XY= 1.5712 YY= 31.8315 ZY= -3.2640 XZ= 1.2439 YZ= -4.5690 ZZ= 30.1661 Eigenvalues: 26.6613 30.4494 35.2233 12 C Isotropic = 42.2579 Anisotropy = 194.8426 XX= -33.3775 YX= 13.5420 ZX= 43.6481 XY= 13.0537 YY= 1.4981 ZY= 27.7930 XZ= 40.1315 YZ= 24.8400 ZZ= 158.6531 Eigenvalues: -43.5356 -1.8436 172.1530 13 C Isotropic = 58.5309 Anisotropy = 155.6860 XX= 33.7093 YX= -30.5352 ZX= 33.7520 XY= -35.7317 YY= -6.3601 ZY= 36.9464 XZ= 31.5650 YZ= 40.7568 ZZ= 148.2434 Eigenvalues: -38.4434 51.7145 162.3216 14 C Isotropic = 62.5772 Anisotropy = 177.7557 XX= 36.6744 YX= 31.1401 ZX= 22.3150 XY= 18.6553 YY= -19.3489 ZY= 32.9366 XZ= 24.9670 YZ= 31.9770 ZZ= 170.4060 Eigenvalues: -31.3852 38.0358 181.0810 15 C Isotropic = 54.9877 Anisotropy = 158.6052 XX= -14.1714 YX= 13.3262 ZX= 31.5232 XY= 10.4266 YY= 29.0838 ZY= 21.8813 XZ= 34.4791 YZ= 21.8775 ZZ= 150.0507 Eigenvalues: -21.7369 25.9755 160.7245 16 C Isotropic = 60.9881 Anisotropy = 166.5848 XX= 25.4086 YX= -33.2868 ZX= 33.9069 XY= -20.0269 YY= -1.4995 ZY= 35.5776 XZ= 31.8545 YZ= 37.9400 ZZ= 159.0551 Eigenvalues: -30.4100 41.3297 172.0446 17 C Isotropic = 63.3852 Anisotropy = 149.8829 XX= 45.2449 YX= 32.0490 ZX= 16.4155 XY= 39.9314 YY= -12.1866 ZY= 25.8728 XZ= 9.8663 YZ= 22.0094 ZZ= 157.0971 Eigenvalues: -30.8918 57.7402 163.3071 18 H Isotropic = 24.8111 Anisotropy = 8.1908 XX= 28.6794 YX= 2.9141 ZX= -1.4061 XY= 2.6748 YY= 24.5192 ZY= -0.3779 XZ= -1.1629 YZ= -0.3218 ZZ= 21.2346 Eigenvalues: 21.0137 23.1479 30.2716 19 H Isotropic = 24.2650 Anisotropy = 8.0016 XX= 28.8785 YX= -2.4001 ZX= -1.0812 XY= -1.3991 YY= 23.3017 ZY= -0.1364 XZ= -1.2571 YZ= 0.0291 ZZ= 20.6149 Eigenvalues: 20.4129 22.7828 29.5994 20 C Isotropic = -14.2767 Anisotropy = 164.4080 XX= -88.6332 YX= -12.3250 ZX= 37.9169 XY= -14.6848 YY= -37.2277 ZY= 27.0700 XZ= 38.4068 YZ= 26.5506 ZZ= 83.0309 Eigenvalues: -102.3917 -35.7670 95.3286 21 C Isotropic = 162.3861 Anisotropy = 38.6562 XX= 167.8333 YX= 15.0900 ZX= -6.1863 XY= 21.5990 YY= 166.8354 ZY= -7.2118 XZ= -7.2068 YZ= -5.9490 ZZ= 152.4897 Eigenvalues: 148.9812 150.0203 188.1569 22 H Isotropic = 30.0768 Anisotropy = 6.3490 XX= 33.9835 YX= -2.6200 ZX= -0.8881 XY= 0.8978 YY= 29.2162 ZY= -0.6132 XZ= -1.4923 YZ= 0.0726 ZZ= 27.0306 Eigenvalues: 26.7622 29.1587 34.3094 23 H Isotropic = 29.7492 Anisotropy = 4.1072 XX= 31.0890 YX= 1.6329 ZX= -0.2560 XY= -0.1767 YY= 30.4719 ZY= 2.3673 XZ= 0.3725 YZ= 3.1763 ZZ= 27.6868 Eigenvalues: 25.9556 30.8047 32.4874 24 H Isotropic = 29.7460 Anisotropy = 3.9450 XX= 30.7305 YX= 0.1560 ZX= -0.7801 XY= -1.3124 YY= 28.3032 ZY= -2.2167 XZ= -0.7312 YZ= -3.6288 ZZ= 30.2044 Eigenvalues: 26.0040 30.8580 32.3761 25 O Isotropic = -336.3888 Anisotropy = 1004.4428 XX= -521.1152 YX= 265.6056 ZX= 116.6186 XY= 222.8941 YY= -770.2792 ZY= 158.3960 XZ= 125.3467 YZ= 146.7075 ZZ= 282.2281 Eigenvalues: -923.7913 -418.6147 333.2398 26 H Isotropic = 23.8489 Anisotropy = 6.4723 XX= 27.7781 YX= 0.6096 ZX= -1.4276 XY= 0.6628 YY= 23.8506 ZY= -0.9567 XZ= -1.3521 YZ= -0.9572 ZZ= 19.9179 Eigenvalues: 19.5156 23.8673 28.1638 27 H Isotropic = 24.6368 Anisotropy = 8.5890 XX= 28.0120 YX= -3.5022 ZX= 0.9073 XY= -3.4612 YY= 24.2377 ZY= -0.9242 XZ= 1.3181 YZ= -1.4082 ZZ= 21.6607 Eigenvalues: 21.1961 22.3515 30.3628 28 H Isotropic = 29.4534 Anisotropy = 5.5032 XX= 29.9376 YX= 0.1894 ZX= 0.4347 XY= 0.7842 YY= 31.1964 ZY= 2.8791 XZ= -1.4153 YZ= 3.8362 ZZ= 27.2260 Eigenvalues: 25.2163 30.0216 33.1222 29 H Isotropic = 30.1324 Anisotropy = 4.1500 XX= 30.5381 YX= 0.3831 ZX= -0.9567 XY= -1.2274 YY= 28.6842 ZY= -1.9672 XZ= -1.7223 YZ= -2.5075 ZZ= 31.1750 Eigenvalues: 27.0428 30.4554 32.8991 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13102 -10.28103 -10.21228 -10.20921 -10.20839 Alpha occ. eigenvalues -- -10.20372 -10.20339 -10.20109 -10.19259 -10.19181 Alpha occ. eigenvalues -- -10.19139 -10.17496 -10.16998 -0.99971 -0.85474 Alpha occ. eigenvalues -- -0.81382 -0.76588 -0.74653 -0.73204 -0.68534 Alpha occ. eigenvalues -- -0.68190 -0.61119 -0.60495 -0.56364 -0.54725 Alpha occ. eigenvalues -- -0.49212 -0.47630 -0.45977 -0.45163 -0.44311 Alpha occ. eigenvalues -- -0.43908 -0.43704 -0.42537 -0.41297 -0.40120 Alpha occ. eigenvalues -- -0.38939 -0.38507 -0.37725 -0.36745 -0.35972 Alpha occ. eigenvalues -- -0.34700 -0.34178 -0.33447 -0.32355 -0.31789 Alpha occ. eigenvalues -- -0.25371 -0.24479 -0.24186 Alpha virt. eigenvalues -- -0.05546 -0.01496 0.03179 0.08310 0.09302 Alpha virt. eigenvalues -- 0.10789 0.11959 0.13253 0.14796 0.15137 Alpha virt. eigenvalues -- 0.15520 0.15608 0.16239 0.16609 0.17325 Alpha virt. eigenvalues -- 0.17874 0.18470 0.19331 0.19988 0.20481 Alpha virt. eigenvalues -- 0.21538 0.22916 0.23503 0.24282 0.26123 Alpha virt. eigenvalues -- 0.26926 0.29567 0.31595 0.31987 0.35215 Alpha virt. eigenvalues -- 0.36158 0.47168 0.49240 0.50656 0.50847 Alpha virt. eigenvalues -- 0.51490 0.52079 0.53112 0.53642 0.54801 Alpha virt. eigenvalues -- 0.55432 0.56361 0.57937 0.58668 0.59308 Alpha virt. eigenvalues -- 0.60334 0.61797 0.63587 0.64070 0.64626 Alpha virt. eigenvalues -- 0.65530 0.66743 0.67765 0.70665 0.70959 Alpha virt. eigenvalues -- 0.73310 0.74422 0.75213 0.75947 0.80401 Alpha virt. eigenvalues -- 0.81781 0.82702 0.83057 0.84024 0.84711 Alpha virt. eigenvalues -- 0.86181 0.87293 0.87554 0.87935 0.89872 Alpha virt. eigenvalues -- 0.90450 0.91406 0.93164 0.93874 0.94508 Alpha virt. eigenvalues -- 0.95060 0.95767 0.96934 0.97688 0.98424 Alpha virt. eigenvalues -- 0.99711 1.02727 1.03090 1.05113 1.05776 Alpha virt. eigenvalues -- 1.09273 1.12871 1.14478 1.15083 1.21686 Alpha virt. eigenvalues -- 1.23602 1.25986 1.30696 1.33642 1.34426 Alpha virt. eigenvalues -- 1.38058 1.41749 1.41919 1.43047 1.44715 Alpha virt. eigenvalues -- 1.44772 1.46314 1.47057 1.50195 1.54059 Alpha virt. eigenvalues -- 1.58234 1.61673 1.63300 1.66221 1.71698 Alpha virt. eigenvalues -- 1.76279 1.77972 1.79144 1.79394 1.80919 Alpha virt. eigenvalues -- 1.81429 1.84223 1.85840 1.87724 1.90262 Alpha virt. eigenvalues -- 1.92648 1.94085 1.96183 1.96655 1.97187 Alpha virt. eigenvalues -- 2.00254 2.01333 2.03348 2.03733 2.09107 Alpha virt. eigenvalues -- 2.09553 2.11609 2.12137 2.13616 2.19486 Alpha virt. eigenvalues -- 2.21898 2.23910 2.24820 2.25159 2.25696 Alpha virt. eigenvalues -- 2.26672 2.28358 2.32556 2.32573 2.35277 Alpha virt. eigenvalues -- 2.36745 2.39235 2.47253 2.48019 2.50103 Alpha virt. eigenvalues -- 2.52019 2.54299 2.59063 2.60275 2.62205 Alpha virt. eigenvalues -- 2.66160 2.69935 2.72309 2.75177 2.79478 Alpha virt. eigenvalues -- 2.83112 2.90507 2.93904 2.94523 3.09564 Alpha virt. eigenvalues -- 3.33258 3.94409 4.05052 4.11414 4.14122 Alpha virt. eigenvalues -- 4.16687 4.20814 4.29515 4.32508 4.33584 Alpha virt. eigenvalues -- 4.38180 4.50526 4.59775 4.70489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.160232 0.369180 -0.051188 0.005103 -0.003961 -0.006801 2 C 0.369180 4.886054 0.370803 -0.029598 -0.033101 -0.034166 3 C -0.051188 0.370803 5.109870 0.370573 0.369810 0.374848 4 H 0.005103 -0.029598 0.370573 0.570863 -0.028529 -0.029646 5 H -0.003961 -0.033101 0.369810 -0.028529 0.579086 -0.030089 6 H -0.006801 -0.034166 0.374848 -0.029646 -0.030089 0.574742 7 C -0.057915 0.385693 -0.056975 -0.003994 0.005739 -0.006368 8 H 0.005620 -0.031592 -0.004151 0.004398 -0.000029 -0.000279 9 H -0.005050 -0.037671 -0.005891 -0.000262 -0.000002 0.005716 10 H -0.007939 -0.030396 0.005490 -0.000074 -0.000213 0.000014 11 H -0.046655 0.380019 -0.042407 -0.003124 -0.002901 0.005628 12 C 0.358965 -0.040550 0.004644 -0.000148 0.000092 0.000065 13 C -0.051396 -0.005290 0.000009 -0.000001 0.000000 0.000000 14 C 0.005364 -0.000065 0.000002 -0.000000 -0.000000 0.000000 15 C 0.000296 0.000021 -0.000000 0.000000 0.000000 0.000000 16 C 0.005567 -0.000057 0.000003 -0.000000 -0.000000 -0.000000 17 C -0.049240 -0.003649 0.000069 -0.000001 -0.000004 0.000001 18 H -0.007914 0.000409 -0.000071 0.000002 0.000005 0.000001 19 H -0.000136 -0.000001 -0.000000 0.000000 -0.000000 0.000000 20 C 0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 24 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 26 H -0.000127 -0.000001 -0.000000 0.000000 0.000000 -0.000000 27 H -0.007480 -0.000023 -0.000067 0.000002 0.000000 0.000001 28 H 0.358016 -0.034608 -0.004592 -0.000047 0.004926 -0.000351 29 H 0.359654 -0.034289 -0.005733 -0.000012 -0.000226 0.005495 7 8 9 10 11 12 1 C -0.057915 0.005620 -0.005050 -0.007939 -0.046655 0.358965 2 C 0.385693 -0.031592 -0.037671 -0.030396 0.380019 -0.040550 3 C -0.056975 -0.004151 -0.005891 0.005490 -0.042407 0.004644 4 H -0.003994 0.004398 -0.000262 -0.000074 -0.003124 -0.000148 5 H 0.005739 -0.000029 -0.000002 -0.000213 -0.002901 0.000092 6 H -0.006368 -0.000279 0.005716 0.000014 0.005628 0.000065 7 C 5.136665 0.368899 0.373457 0.368193 -0.045011 -0.010255 8 H 0.368899 0.573378 -0.029630 -0.025147 -0.003353 0.000406 9 H 0.373457 -0.029630 0.582973 -0.030711 0.005757 -0.001446 10 H 0.368193 -0.025147 -0.030711 0.546743 -0.002469 0.006231 11 H -0.045011 -0.003353 0.005757 -0.002469 0.620271 -0.003742 12 C -0.010255 0.000406 -0.001446 0.006231 -0.003742 4.685292 13 C -0.005265 0.000144 0.000254 0.006643 0.000115 0.518879 14 C -0.000631 0.000006 0.000049 0.000665 0.000002 -0.022923 15 C 0.000028 -0.000000 0.000000 -0.000040 -0.000006 -0.024878 16 C 0.000026 -0.000002 -0.000001 -0.000090 -0.000118 -0.024580 17 C -0.000418 -0.000001 0.000034 0.000396 0.003899 0.538408 18 H 0.000052 0.000000 0.000001 -0.000010 0.000823 -0.041628 19 H 0.000000 0.000000 0.000000 -0.000001 0.000002 0.003251 20 C 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000047 21 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000017 22 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000003 24 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000003 25 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000012 26 H -0.000004 0.000000 -0.000002 -0.000009 0.000000 0.003034 27 H 0.000487 0.000032 0.001693 -0.001154 0.000063 -0.042604 28 H 0.006176 -0.000178 -0.000013 -0.000039 -0.003909 -0.028794 29 H -0.008614 0.000027 0.005543 0.000046 0.006155 -0.032007 13 14 15 16 17 18 1 C -0.051396 0.005364 0.000296 0.005567 -0.049240 -0.007914 2 C -0.005290 -0.000065 0.000021 -0.000057 -0.003649 0.000409 3 C 0.000009 0.000002 -0.000000 0.000003 0.000069 -0.000071 4 H -0.000001 -0.000000 0.000000 -0.000000 -0.000001 0.000002 5 H 0.000000 -0.000000 0.000000 -0.000000 -0.000004 0.000005 6 H 0.000000 0.000000 0.000000 -0.000000 0.000001 0.000001 7 C -0.005265 -0.000631 0.000028 0.000026 -0.000418 0.000052 8 H 0.000144 0.000006 -0.000000 -0.000002 -0.000001 0.000000 9 H 0.000254 0.000049 0.000000 -0.000001 0.000034 0.000001 10 H 0.006643 0.000665 -0.000040 -0.000090 0.000396 -0.000010 11 H 0.000115 0.000002 -0.000006 -0.000118 0.003899 0.000823 12 C 0.518879 -0.022923 -0.024878 -0.024580 0.538408 -0.041628 13 C 5.032169 0.456825 -0.027789 -0.038908 -0.035619 0.005207 14 C 0.456825 5.046596 0.487565 -0.068973 -0.038734 0.000314 15 C -0.027789 0.487565 4.981581 0.493570 -0.021878 0.003133 16 C -0.038908 -0.068973 0.493570 5.054299 0.488136 -0.041126 17 C -0.035619 -0.038734 -0.021878 0.488136 4.978023 0.354999 18 H 0.005207 0.000314 0.003133 -0.041126 0.354999 0.592636 19 H 0.000419 0.004893 -0.036200 0.349298 -0.038998 -0.003970 20 C 0.005631 -0.028411 0.284564 -0.035818 0.003642 -0.000087 21 C -0.000052 0.007997 -0.107245 -0.007853 -0.000060 0.000007 22 H 0.000001 -0.000092 0.004398 0.000125 0.000000 -0.000000 23 H -0.000005 -0.000282 0.002217 0.000113 0.000069 -0.000004 24 H -0.000005 -0.000280 0.002242 0.000110 0.000068 -0.000004 25 O 0.000792 0.001753 -0.077711 0.003411 -0.000047 0.000000 26 H -0.038087 0.351612 -0.037829 0.004941 0.000435 0.000014 27 H 0.358370 -0.039888 0.002982 0.000390 0.004997 -0.000138 28 H 0.003786 -0.000174 0.000014 0.000090 -0.005505 0.004916 29 H -0.004691 0.000108 0.000008 -0.000181 0.003632 0.000054 19 20 21 22 23 24 1 C -0.000136 0.000001 -0.000000 -0.000000 -0.000000 0.000000 2 C -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 3 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 4 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 5 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 6 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 8 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 H -0.000001 -0.000001 -0.000000 0.000000 0.000000 -0.000000 11 H 0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 12 C 0.003251 0.000047 -0.000017 0.000000 0.000003 0.000003 13 C 0.000419 0.005631 -0.000052 0.000001 -0.000005 -0.000005 14 C 0.004893 -0.028411 0.007997 -0.000092 -0.000282 -0.000280 15 C -0.036200 0.284564 -0.107245 0.004398 0.002217 0.002242 16 C 0.349298 -0.035818 -0.007853 0.000125 0.000113 0.000110 17 C -0.038998 0.003642 -0.000060 0.000000 0.000069 0.000068 18 H -0.003970 -0.000087 0.000007 -0.000000 -0.000004 -0.000004 19 H 0.585214 -0.011645 0.007571 -0.000061 0.001412 0.001403 20 C -0.011645 4.607514 0.311827 -0.018829 -0.019108 -0.019158 21 C 0.007571 0.311827 5.348098 0.353228 0.349689 0.349641 22 H -0.000061 -0.018829 0.353228 0.513560 -0.022015 -0.022031 23 H 0.001412 -0.019108 0.349689 -0.022015 0.541688 -0.027788 24 H 0.001403 -0.019158 0.349641 -0.022031 -0.027788 0.542116 25 O 0.000058 0.531349 -0.082286 0.005784 0.001387 0.001389 26 H -0.000134 -0.006918 0.000460 -0.000011 -0.000014 -0.000014 27 H 0.000014 -0.000092 0.000001 -0.000000 -0.000000 -0.000000 28 H -0.000005 -0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H 0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 25 26 27 28 29 1 C 0.000000 -0.000127 -0.007480 0.358016 0.359654 2 C -0.000000 -0.000001 -0.000023 -0.034608 -0.034289 3 C 0.000000 -0.000000 -0.000067 -0.004592 -0.005733 4 H -0.000000 0.000000 0.000002 -0.000047 -0.000012 5 H 0.000000 0.000000 0.000000 0.004926 -0.000226 6 H -0.000000 -0.000000 0.000001 -0.000351 0.005495 7 C 0.000000 -0.000004 0.000487 0.006176 -0.008614 8 H 0.000000 0.000000 0.000032 -0.000178 0.000027 9 H 0.000000 -0.000002 0.001693 -0.000013 0.005543 10 H -0.000000 -0.000009 -0.001154 -0.000039 0.000046 11 H 0.000000 0.000000 0.000063 -0.003909 0.006155 12 C -0.000012 0.003034 -0.042604 -0.028794 -0.032007 13 C 0.000792 -0.038087 0.358370 0.003786 -0.004691 14 C 0.001753 0.351612 -0.039888 -0.000174 0.000108 15 C -0.077711 -0.037829 0.002982 0.000014 0.000008 16 C 0.003411 0.004941 0.000390 0.000090 -0.000181 17 C -0.000047 0.000435 0.004997 -0.005505 0.003632 18 H 0.000000 0.000014 -0.000138 0.004916 0.000054 19 H 0.000058 -0.000134 0.000014 -0.000005 0.000002 20 C 0.531349 -0.006918 -0.000092 -0.000000 -0.000000 21 C -0.082286 0.000460 0.000001 0.000000 0.000000 22 H 0.005784 -0.000011 -0.000000 -0.000000 0.000000 23 H 0.001387 -0.000014 -0.000000 0.000000 -0.000000 24 H 0.001389 -0.000014 -0.000000 -0.000000 -0.000000 25 O 8.076511 0.013257 0.000002 0.000000 0.000000 26 H 0.013257 0.546199 -0.003480 0.000002 -0.000003 27 H 0.000002 -0.003480 0.580363 0.000011 0.004914 28 H 0.000000 0.000002 0.000011 0.591117 -0.033330 29 H 0.000000 -0.000003 0.004914 -0.033330 0.589950 Mulliken charges: 1 1 C -0.332196 2 C -0.077123 3 C -0.435045 4 H 0.144497 5 H 0.139396 6 H 0.141188 7 C -0.449966 8 H 0.141453 9 H 0.135203 10 H 0.163872 11 H 0.130959 12 C 0.154267 13 C -0.182135 14 C -0.163298 15 C 0.070957 16 C -0.182374 17 C -0.182654 18 H 0.132381 19 H 0.137613 20 C 0.395492 21 C -0.531005 22 H 0.185942 23 H 0.172636 24 H 0.172308 25 O -0.475639 26 H 0.166679 27 H 0.140606 28 H 0.142488 29 H 0.143498 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046209 2 C 0.053836 3 C -0.009964 7 C -0.009439 12 C 0.154267 13 C -0.041528 14 C 0.003381 15 C 0.070957 16 C -0.044760 17 C -0.050273 20 C 0.395492 21 C -0.000120 25 O -0.475639 Electronic spatial extent (au): = 3601.5143 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5061 Y= -2.5978 Z= 0.1573 Tot= 3.6130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.2588 YY= -77.0768 ZZ= -79.7291 XY= 10.6949 XZ= -2.0379 YZ= -1.9107 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9039 YY= 3.2781 ZZ= 0.6258 XY= 10.6949 XZ= -2.0379 YZ= -1.9107 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2118 YYY= -2.9836 ZZZ= 5.2140 XYY= 6.0631 XXY= -43.4745 XXZ= 5.4571 XZZ= -3.4309 YZZ= 2.3981 YYZ= -2.7572 XYZ= 0.7052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4171.0736 YYYY= -550.9458 ZZZZ= -261.7943 XXXY= 174.3873 XXXZ= -16.4522 YYYX= -5.0611 YYYZ= -8.7207 ZZZX= -1.1067 ZZZY= -2.2215 XXYY= -801.0803 XXZZ= -691.1045 YYZZ= -139.5070 XXYZ= -8.3590 YYXZ= -5.5854 ZZXY= -2.5674 N-N= 7.439141803850D+02 E-N=-2.744371443796D+03 KE= 5.363345670841D+02 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C12H16O1\AVANAARTSEN\05-Mar-20 19\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\4-isobutylacetophenone\ \0,1\C\C,1,1.54\C,2,1.54,1,109.47122063\H,3,1.09,2,109.47122063,1,-180 .,0\H,3,1.09,2,109.47122063,1,-60.,0\H,3,1.09,2,109.47122063,1,60.,0\C ,2,1.54,1,109.47122063,3,120.,0\H,7,1.09,2,109.47122063,1,180.,0\H,7,1 .09,2,109.47122063,1,-60.,0\H,7,1.09,2,109.47122063,1,60.,0\H,2,1.09,1 ,109.47122063,3,-120.,0\C,1,1.54,2,109.47122063,3,180.,0\C,12,1.4245,1 ,120.,2,90.,0\C,13,1.4245,12,120.,1,180.,0\C,14,1.4245,13,120.,12,0.,0 \C,15,1.4245,14,120.,13,0.,0\C,12,1.4245,13,120.,14,0.,0\H,17,1.09,12, 120.,13,180.,0\H,16,1.09,15,120.,14,-179.9999988,0\C,15,1.54,14,120.,1 3,180.,0\C,20,1.54,15,120.,14,180.,0\H,21,1.09,20,109.47122063,15,-180 .,0\H,21,1.09,20,109.47122063,15,-60.,0\H,21,1.09,20,109.47122063,15,6 0.,0\O,20,1.275,21,120.,22,0.,0\H,14,1.09,13,120.,12,-180.,0\H,13,1.09 ,14,120.,15,-180.,0\H,1,1.09,2,109.47122063,3,60.,0\H,1,1.09,2,109.471 22063,3,-60.,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-542.1409808\RMS D=5.414e-09\Dipole=0.9801609,-0.9428491,0.4134081\Quadrupole=-3.092059 6,4.0099063,-0.9178467,7.0426918,-1.6894219,3.0222257\PG=C01 [X(C12H16 O1)]\\@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 6 minutes 8.9 seconds. Elapsed time: 0 days 0 hours 6 minutes 8.9 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 5 13:24:48 2019.