Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672938/Gau-13456.inp" -scrdir="/scratch/webmo-13362/672938/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13457. 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; --------------------------------- C17H14O cis,trans-dibenzylacetone --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 9 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 19 B23 20 A22 21 D21 0 H 24 B24 19 A23 20 D22 0 H 23 B25 24 A24 19 D23 0 H 22 B26 23 A25 24 D24 0 H 21 B27 22 A26 23 D25 0 H 20 B28 19 A27 24 D26 0 H 18 B29 17 A28 1 D27 0 H 17 B30 1 A29 2 D28 0 O 1 B31 2 A30 3 D29 0 Variables: B1 1.48624 B2 1.34181 B3 1.4595 B4 1.40447 B5 1.38546 B6 1.39459 B7 1.3902 B8 1.38896 B9 1.08416 B10 1.08342 B11 1.08341 B12 1.08357 B13 1.08285 B14 1.08706 B15 1.08366 B16 1.47627 B17 1.35487 B18 1.46011 B19 1.40606 B20 1.38815 B21 1.39204 B22 1.392 B23 1.40891 B24 1.08452 B25 1.08346 B26 1.08375 B27 1.0837 B28 1.07933 B29 1.08809 B30 1.0854 B31 1.22781 A1 120.98112 A2 128.06149 A3 123.37774 A4 120.80439 A5 120.34816 A6 119.65618 A7 119.97055 A8 119.84558 A9 120.16026 A10 120.10758 A11 119.73573 A12 119.94977 A13 115.96629 A14 117.55652 A15 114.22126 A16 132.76593 A17 136.31411 A18 125.97418 A19 120.33153 A20 120.8635 A21 119.62267 A22 117.94072 A23 119.07975 A24 119.95707 A25 120.14205 A26 119.85901 A27 118.91683 A28 112.60999 A29 113.05678 A30 120.91185 D1 180. D2 0. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 180. D14 180. D15 180. D16 0. D17 0. D18 180. D19 0. D20 0. D21 0. D22 180. D23 180. D24 180. D25 180. D26 180. D27 180. D28 0. D29 0. 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 1.486236 3 6 0 1.150387 0.000000 2.176942 4 6 0 1.330287 0.000000 3.625314 5 6 0 0.261654 0.000000 4.536663 6 6 0 0.493985 0.000000 5.902499 7 6 0 1.798595 0.000000 6.395325 8 6 0 2.868996 0.000000 5.508257 9 6 0 2.635477 0.000000 4.139070 10 1 0 3.471746 0.000000 3.449105 11 1 0 3.885843 0.000000 5.882189 12 1 0 1.975789 0.000000 7.464145 13 1 0 -0.343453 0.000000 6.590120 14 1 0 -0.758506 0.000000 4.173558 15 1 0 2.061530 0.000000 1.584050 16 1 0 -0.960721 0.000000 1.987560 17 6 0 -1.346312 0.000000 -0.605657 18 6 0 -1.777221 0.000000 -1.890180 19 6 0 -1.156891 0.000000 -3.211966 20 6 0 0.224113 0.000000 -3.476229 21 6 0 0.687455 0.000000 -4.784769 22 6 0 -0.200577 0.000000 -5.856770 23 6 0 -1.571369 0.000000 -5.614686 24 6 0 -2.039217 0.000000 -4.310392 25 1 0 -3.108252 0.000000 -4.127775 26 1 0 -2.272282 0.000000 -6.440879 27 1 0 0.172340 0.000000 -6.874338 28 1 0 1.755409 0.000000 -4.968832 29 1 0 0.914274 0.000000 -2.646395 30 1 0 -2.862576 0.000000 -1.967319 31 1 0 -2.143708 0.000000 0.130725 32 8 0 1.053409 0.000000 -0.630748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486236 0.000000 3 C 2.462208 1.341814 0.000000 4 C 3.861679 2.518992 1.459501 0.000000 5 C 4.544202 3.061628 2.521533 1.404470 0.000000 6 C 5.923134 4.443805 3.782940 2.425897 1.385455 7 C 6.643427 5.228202 4.267895 2.809319 2.411807 8 C 6.210639 4.940424 3.748503 2.431686 2.782486 9 C 4.906897 3.739421 2.460780 1.402664 2.406890 10 H 4.893807 3.988217 2.647093 2.148696 3.389318 11 H 7.049817 5.867212 4.605602 3.409450 3.865901 12 H 7.721217 6.295962 5.351243 3.892724 3.392405 13 H 6.599063 5.115427 4.659151 3.404627 2.140757 14 H 4.241924 2.792317 2.762309 2.159544 1.082853 15 H 2.599830 2.063849 1.087062 2.168288 3.457959 16 H 2.207573 1.083656 2.119585 2.816195 2.827034 17 C 1.476271 2.487684 3.738498 5.006525 5.387857 18 C 2.594474 3.815586 5.011225 6.330662 6.742501 19 C 3.413960 4.838543 5.862070 7.275606 7.877405 20 C 3.483446 4.967523 5.728554 7.187179 8.012980 21 C 4.833902 6.308573 6.977086 8.434615 9.331152 22 C 5.860203 7.345745 8.146511 9.604866 10.403706 23 C 5.830429 7.272709 8.253328 9.684896 10.315515 24 C 4.768426 6.144859 7.229044 8.621426 9.141355 25 H 5.167181 6.417036 7.608250 8.933701 9.296706 26 H 6.829948 8.246358 9.272622 10.691433 11.266200 27 H 6.876498 8.362350 9.103969 10.563310 11.411350 28 H 5.269796 6.689496 7.171342 8.604654 9.622148 29 H 2.799875 4.232556 4.829113 6.285491 7.212644 30 H 3.473426 4.485686 5.768776 6.989824 7.215441 31 H 2.147690 2.536315 3.877895 4.927555 5.019766 32 O 1.227808 2.364591 2.809365 4.265058 5.227715 6 7 8 9 10 6 C 0.000000 7 C 1.394591 0.000000 8 C 2.407510 1.390198 0.000000 9 C 2.774107 2.406462 1.388957 0.000000 10 H 3.858264 3.388163 2.145557 1.084158 0.000000 11 H 3.391919 2.149398 1.083422 2.145199 2.468071 12 H 2.152784 1.083408 2.150190 3.389884 4.284675 13 H 1.083570 2.150887 3.389728 3.857677 4.941833 14 H 2.134940 3.387479 3.865254 3.394159 4.291837 15 H 4.594148 4.818455 4.006420 2.618692 2.338192 16 H 4.176471 5.200212 5.202118 4.190660 4.667212 17 C 6.763341 7.674906 7.426221 6.194117 6.297203 18 C 8.116910 9.024193 8.736372 7.471530 7.487297 19 C 9.262767 10.051613 9.604689 8.271625 8.111359 20 C 9.382610 9.996328 9.365703 7.987957 7.649011 21 C 10.689019 11.235174 10.521668 9.133986 8.691890 22 C 11.779763 12.414126 11.772260 10.390381 10.004262 23 C 11.700907 12.473853 11.976506 10.622303 10.372334 24 C 10.522369 11.372826 10.977086 9.656406 9.517379 25 H 10.657509 11.610890 11.339339 10.066338 10.035212 26 H 12.649554 13.466261 13.008251 11.662823 11.437029 27 H 12.780885 13.368944 12.672829 11.285486 10.837876 28 H 10.944269 11.364239 10.536103 9.150323 8.591128 29 H 8.559219 9.084862 8.385659 7.000362 6.610278 30 H 8.555731 9.573940 9.419934 8.216847 8.334343 31 H 6.345927 7.401821 7.351534 6.237583 6.522650 32 O 6.557154 7.065480 6.401854 5.025346 4.742737 11 12 13 14 15 11 H 0.000000 12 H 2.480099 0.000000 13 H 4.288136 2.478467 0.000000 14 H 4.948676 4.278356 2.451946 0.000000 15 H 4.669274 5.880720 5.553799 3.828597 0.000000 16 H 6.217500 6.214182 4.643767 2.195331 3.049068 17 C 8.334722 8.726858 7.265324 4.815228 4.050703 18 C 9.616653 10.079111 8.600650 6.148716 5.177478 19 C 10.398693 11.126231 9.835780 7.396261 5.775811 20 C 10.049292 11.079718 10.082337 7.712639 5.383542 21 C 11.136143 12.316481 11.421509 9.074273 6.515362 22 C 12.429883 13.497531 12.447710 10.045833 7.777077 23 C 12.726323 13.551315 12.266420 9.821938 8.063482 24 C 11.789616 12.440256 11.031626 8.580072 7.180569 25 H 12.211337 12.657807 11.068757 8.627482 7.703998 26 H 13.776085 14.539457 13.172977 10.721838 9.120384 27 H 13.286049 14.451454 13.474333 11.087041 8.666796 28 H 11.058183 12.434930 11.747961 9.481723 6.560028 29 H 9.031443 10.166111 9.321753 7.022105 4.383247 30 H 10.351615 10.600108 8.920524 6.491340 6.071164 31 H 8.332756 8.411260 6.705572 4.273556 4.449290 32 O 7.102185 8.147274 7.354737 5.134627 2.433441 16 17 18 19 20 16 H 0.000000 17 C 2.621728 0.000000 18 C 3.962770 1.354874 0.000000 19 C 5.203225 2.613183 1.460111 0.000000 20 C 5.590781 3.272067 2.553603 1.406061 0.000000 21 C 6.970002 4.647707 3.801746 2.423906 1.388150 22 C 7.881074 5.374653 4.268447 2.812388 2.418126 23 C 7.626732 5.014082 3.730190 2.438208 2.792266 24 C 6.389629 3.768975 2.434351 1.408914 2.412155 25 H 6.481452 3.938242 2.603550 2.155578 3.395463 26 H 8.529876 5.908235 4.577548 3.416135 3.875711 27 H 8.934040 6.450012 5.351879 3.896129 3.398503 28 H 7.467848 5.353313 4.685890 3.401186 2.138394 29 H 4.998914 3.045465 2.795712 2.146997 1.079327 30 H 4.388408 2.037935 1.088093 2.111517 3.435761 31 H 2.201658 1.085403 2.053868 3.485311 4.314707 32 O 3.303370 2.399851 3.098166 3.398251 2.963865 21 22 23 24 25 21 C 0.000000 22 C 1.392044 0.000000 23 C 2.406459 1.392004 0.000000 24 C 2.767630 2.402475 1.385665 0.000000 25 H 3.852147 3.382898 2.138438 1.084520 0.000000 26 H 3.391569 2.152474 1.083455 2.143198 2.459532 27 H 2.152125 1.083749 2.151103 3.385972 4.278539 28 H 1.083699 2.148095 3.388890 3.851328 4.935846 29 H 2.150370 3.398441 3.871585 3.389985 4.286631 30 H 4.532189 4.713179 3.869173 2.483527 2.174379 31 H 5.672528 6.294907 5.773848 4.442346 4.366368 32 O 4.170110 5.374364 5.632859 4.806674 5.435864 26 27 28 29 30 26 H 0.000000 27 H 2.482753 0.000000 28 H 4.288265 2.477309 0.000000 29 H 4.955023 4.292548 2.470065 0.000000 30 H 4.512337 5.769709 5.507709 3.837413 0.000000 31 H 6.572862 7.378007 6.419392 4.130817 2.217783 32 O 6.694613 6.305450 4.394517 2.020443 4.137796 31 32 31 H 0.000000 32 O 3.286548 0.000000 Stoichiometry C17H14O Framework group CS[SG(C17H14O)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.308740 0.000000 2 6 0 -1.179045 -0.596108 0.000000 3 6 0 -1.026612 -1.929236 -0.000000 4 6 0 -2.066092 -2.953748 -0.000000 5 6 0 -3.439678 -2.660837 -0.000000 6 6 0 -4.381761 -3.676694 -0.000000 7 6 0 -3.978454 -5.011695 -0.000000 8 6 0 -2.623054 -5.320791 -0.000000 9 6 0 -1.679036 -4.301952 -0.000000 10 1 0 -0.622544 -4.545308 -0.000000 11 1 0 -2.300623 -6.355122 -0.000000 12 1 0 -4.718480 -5.802982 -0.000000 13 1 0 -5.437105 -3.430983 0.000000 14 1 0 -3.772716 -1.630470 0.000000 15 1 0 -0.001544 -2.291090 -0.000000 16 1 0 -2.161655 -0.139175 0.000000 17 6 0 -0.339186 1.745517 0.000000 18 6 0 0.417493 2.869403 0.000000 19 6 0 1.843746 3.182017 0.000000 20 6 0 2.894170 2.247342 0.000000 21 6 0 4.214338 2.676432 -0.000000 22 6 0 4.524116 4.033570 0.000000 23 6 0 3.497505 4.973647 0.000000 24 6 0 2.177961 4.550717 0.000000 25 1 0 1.382241 5.287612 0.000000 26 1 0 3.726203 6.032690 0.000000 27 1 0 5.558401 4.357246 0.000000 28 1 0 5.010547 1.941275 -0.000000 29 1 0 2.656037 1.194612 -0.000000 30 1 0 -0.182096 3.777389 0.000000 31 1 0 -1.408835 1.929776 0.000000 32 8 0 1.141713 -0.142928 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9025729 0.1228918 0.1154356 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 448 symmetry adapted cartesian basis functions of A' symmetry. There are 158 symmetry adapted cartesian basis functions of A" symmetry. There are 412 symmetry adapted basis functions of A' symmetry. There are 158 symmetry adapted basis functions of A" symmetry. 570 basis functions, 868 primitive gaussians, 606 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1066.6354341491 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 570 RedAO= T EigKep= 1.02D-06 NBF= 412 158 NBsUse= 566 1.00D-06 EigRej= 6.08D-07 NBFU= 408 158 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') (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") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (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) = -731.644757396 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 566 NBasis= 570 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 566 NOA= 62 NOB= 62 NVA= 504 NVB= 504 **** Warning!!: The largest alpha MO coefficient is 0.14696890D+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= 32 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= 1.04D-12 3.33D-08 XBig12= 3.84D+02 2.53D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.04D-12 3.33D-08 XBig12= 2.06D+00 3.35D-01. 3 vectors produced by pass 2 Test12= 1.04D-12 3.33D-08 XBig12= 8.32D-03 4.82D-02. 3 vectors produced by pass 3 Test12= 1.04D-12 3.33D-08 XBig12= 3.93D-05 1.98D-03. 3 vectors produced by pass 4 Test12= 1.04D-12 3.33D-08 XBig12= 1.56D-07 1.59D-04. 3 vectors produced by pass 5 Test12= 1.04D-12 3.33D-08 XBig12= 4.68D-10 5.34D-06. 3 vectors produced by pass 6 Test12= 1.04D-12 3.33D-08 XBig12= 1.09D-12 3.56D-07. InvSVY: IOpt=1 It= 1 EMax= 3.34D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = -8.1247 Anisotropy = 158.0989 XX= -38.9340 YX= -22.2824 ZX= -0.0000 XY= -18.4500 YY= -82.7147 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 97.2745 Eigenvalues: -90.7237 -30.9250 97.2745 2 C Isotropic = 52.6098 Anisotropy = 126.0196 XX= -44.0900 YX= 3.9179 ZX= -0.0000 XY= -3.9909 YY= 65.2966 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 136.6229 Eigenvalues: -44.0900 65.2966 136.6229 3 C Isotropic = 32.0608 Anisotropy = 167.4239 XX= -71.5623 YX= 1.9800 ZX= 0.0000 XY= -13.9909 YY= 24.0679 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 143.6767 Eigenvalues: -71.9380 24.4436 143.6767 4 C Isotropic = 41.7411 Anisotropy = 197.8169 XX= -21.1675 YX= -28.4285 ZX= 0.0000 XY= -29.1300 YY= -27.2282 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.6191 Eigenvalues: -53.1362 4.7405 173.6191 5 C Isotropic = 53.9811 Anisotropy = 181.3734 XX= 29.2039 YX= 28.7423 ZX= -0.0000 XY= 29.8786 YY= -42.1574 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 174.8967 Eigenvalues: -52.6526 39.6992 174.8967 6 C Isotropic = 49.9754 Anisotropy = 183.9926 XX= -56.7666 YX= 24.0365 ZX= 0.0000 XY= 23.5681 YY= 34.0556 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 172.6371 Eigenvalues: -62.6265 39.9155 172.6371 7 C Isotropic = 47.7062 Anisotropy = 186.6989 XX= -10.1955 YX= -48.7138 ZX= 0.0000 XY= -48.9725 YY= -18.8580 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 172.1722 Eigenvalues: -63.5615 34.5081 172.1722 8 C Isotropic = 49.1930 Anisotropy = 183.4367 XX= 30.6222 YX= 28.1105 ZX= 0.0000 XY= 28.9013 YY= -54.5274 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 171.4841 Eigenvalues: -63.1893 39.2841 171.4841 9 C Isotropic = 43.6896 Anisotropy = 169.0971 XX= -52.8036 YX= 22.8461 ZX= -0.0000 XY= 24.8618 YY= 27.4513 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 156.4209 Eigenvalues: -59.3583 34.0060 156.4209 10 H Isotropic = 24.1847 Anisotropy = 7.1896 XX= 23.2696 YX= 2.0745 ZX= -0.0000 XY= 1.2516 YY= 28.4932 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.7913 Eigenvalues: 20.7913 22.7851 28.9777 11 H Isotropic = 24.2929 Anisotropy = 5.3937 XX= 27.4390 YX= 1.2998 ZX= -0.0000 XY= 1.2611 YY= 24.2432 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.1965 Eigenvalues: 21.1965 23.7935 27.8887 12 H Isotropic = 24.3124 Anisotropy = 5.1406 XX= 25.8726 YX= -1.9712 ZX= -0.0000 XY= -1.9680 YY= 25.6616 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.4031 Eigenvalues: 21.4031 23.7947 27.7395 13 H Isotropic = 24.3114 Anisotropy = 5.6653 XX= 24.1515 YX= 1.1584 ZX= -0.0000 XY= 1.2123 YY= 27.7314 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.0514 Eigenvalues: 21.0514 23.7945 28.0883 14 H Isotropic = 23.7170 Anisotropy = 8.2761 XX= 27.5566 YX= 2.3312 ZX= 0.0000 XY= 3.5147 YY= 24.1419 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 19.4523 Eigenvalues: 19.4523 22.4642 29.2343 15 H Isotropic = 23.7150 Anisotropy = 7.8987 XX= 21.9104 YX= 2.2701 ZX= -0.0000 XY= 1.5104 YY= 28.4755 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 20.7592 Eigenvalues: 20.7592 21.4051 28.9808 16 H Isotropic = 24.5636 Anisotropy = 9.4870 XX= 22.2032 YX= 3.2595 ZX= -0.0000 XY= 2.2735 YY= 30.0070 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.4804 Eigenvalues: 21.3220 21.4804 30.8882 17 C Isotropic = 51.2478 Anisotropy = 107.7478 XX= -26.1467 YX= 46.8067 ZX= -0.0000 XY= 24.7520 YY= 56.8104 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 123.0796 Eigenvalues: -39.4462 70.1099 123.0796 18 C Isotropic = 28.5202 Anisotropy = 143.8596 XX= -11.0686 YX= 46.0770 ZX= 0.0000 XY= 57.7571 YY= -27.7975 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 124.4266 Eigenvalues: -72.0196 33.1535 124.4266 19 C Isotropic = 41.1607 Anisotropy = 197.0886 XX= -45.7871 YX= -22.9234 ZX= -0.0000 XY= -19.3599 YY= -3.2839 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 172.5531 Eigenvalues: -54.5121 5.4411 172.5531 20 C Isotropic = 43.4068 Anisotropy = 194.3259 XX= 9.1068 YX= -12.3153 ZX= -0.0000 XY= -14.6868 YY= -51.8438 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 172.9574 Eigenvalues: -54.7005 11.9635 172.9574 21 C Isotropic = 49.4382 Anisotropy = 184.6985 XX= -16.0315 YX= 52.0442 ZX= -0.0000 XY= 49.9827 YY= -8.2245 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 172.5706 Eigenvalues: -63.2906 39.0346 172.5706 22 C Isotropic = 46.2849 Anisotropy = 190.8417 XX= -58.1456 YX= -27.4459 ZX= 0.0000 XY= -26.2434 YY= 23.4876 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 173.5127 Eigenvalues: -66.1821 31.5242 173.5127 23 C Isotropic = 51.2805 Anisotropy = 179.3652 XX= 38.7576 YX= -21.6175 ZX= 0.0000 XY= -20.6086 YY= -55.7733 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 170.8573 Eigenvalues: -60.2745 43.2588 170.8573 24 C Isotropic = 42.5745 Anisotropy = 165.0665 XX= -11.1453 YX= 48.5225 ZX= -0.0000 XY= 45.3072 YY= -13.7499 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 152.6189 Eigenvalues: -59.3806 34.4853 152.6189 25 H Isotropic = 24.3299 Anisotropy = 7.2168 XX= 25.9738 YX= 3.6225 ZX= -0.0000 XY= 2.7568 YY= 25.9290 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.0870 Eigenvalues: 21.0870 22.7617 29.1411 26 H Isotropic = 24.3476 Anisotropy = 5.3872 XX= 27.8293 YX= -0.7008 ZX= -0.0000 XY= -0.5988 YY= 24.0931 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.1205 Eigenvalues: 21.1205 23.9834 27.9391 27 H Isotropic = 24.2194 Anisotropy = 5.3114 XX= 23.9064 YX= -1.2442 ZX= -0.0000 XY= -0.9492 YY= 27.4482 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.3036 Eigenvalues: 21.3036 23.5943 27.7603 28 H Isotropic = 24.1336 Anisotropy = 6.0107 XX= 25.6899 YX= 2.1572 ZX= -0.0000 XY= 2.3688 YY= 26.0512 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.6598 Eigenvalues: 20.6598 23.6003 28.1407 29 H Isotropic = 20.9795 Anisotropy = 9.5591 XX= 26.6105 YX= 0.8883 ZX= 0.0000 XY= 3.0793 YY= 22.0465 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 14.2815 Eigenvalues: 14.2815 21.3048 27.3522 30 H Isotropic = 24.9590 Anisotropy = 9.2071 XX= 27.6484 YX= 3.3102 ZX= -0.0000 XY= 4.6868 YY= 26.4611 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 20.7676 Eigenvalues: 20.7676 23.0124 31.0971 31 H Isotropic = 25.4518 Anisotropy = 9.0612 XX= 24.5121 YX= 4.1222 ZX= 0.0000 XY= 2.3963 YY= 29.9708 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.8725 Eigenvalues: 21.8725 22.9903 31.4926 32 O Isotropic = -229.8125 Anisotropy = 904.8563 XX= -662.6099 YX= 154.2351 ZX= -0.0000 XY= 203.4275 YY= -400.2527 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 373.4250 Eigenvalues: -753.2160 -309.6466 373.4250 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A") 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") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (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 -- -19.09995 -10.25622 -10.20244 -10.19732 -10.19376 Alpha occ. eigenvalues -- -10.19184 -10.18812 -10.18800 -10.18748 -10.18674 Alpha occ. eigenvalues -- -10.18582 -10.18327 -10.18235 -10.18192 -10.17927 Alpha occ. eigenvalues -- -10.17837 -10.17579 -10.17050 -1.03250 -0.87733 Alpha occ. eigenvalues -- -0.86916 -0.81407 -0.80518 -0.76417 -0.76096 Alpha occ. eigenvalues -- -0.75394 -0.74066 -0.67737 -0.63733 -0.62264 Alpha occ. eigenvalues -- -0.61294 -0.60353 -0.56559 -0.53745 -0.53041 Alpha occ. eigenvalues -- -0.51357 -0.49565 -0.48169 -0.47026 -0.46318 Alpha occ. eigenvalues -- -0.45393 -0.44326 -0.43844 -0.43569 -0.42382 Alpha occ. eigenvalues -- -0.41005 -0.40856 -0.39067 -0.39060 -0.38408 Alpha occ. eigenvalues -- -0.38134 -0.36476 -0.35776 -0.35418 -0.34390 Alpha occ. eigenvalues -- -0.31623 -0.30864 -0.27097 -0.26181 -0.25312 Alpha occ. eigenvalues -- -0.24735 -0.23754 Alpha virt. eigenvalues -- -0.09907 -0.05035 -0.02616 -0.01747 -0.00414 Alpha virt. eigenvalues -- -0.00269 0.00176 0.00934 0.01826 0.02199 Alpha virt. eigenvalues -- 0.03212 0.03525 0.03711 0.04473 0.04645 Alpha virt. eigenvalues -- 0.04814 0.05527 0.05663 0.05779 0.06572 Alpha virt. eigenvalues -- 0.07006 0.07451 0.07933 0.08019 0.08335 Alpha virt. eigenvalues -- 0.09392 0.09406 0.09488 0.10182 0.10896 Alpha virt. eigenvalues -- 0.11554 0.12204 0.12527 0.12904 0.12965 Alpha virt. eigenvalues -- 0.13182 0.13628 0.13826 0.14194 0.14691 Alpha virt. eigenvalues -- 0.14721 0.15078 0.15165 0.15832 0.15911 Alpha virt. eigenvalues -- 0.16430 0.16711 0.17234 0.17472 0.17510 Alpha virt. eigenvalues -- 0.18132 0.18314 0.18789 0.19317 0.19762 Alpha virt. eigenvalues -- 0.19903 0.19972 0.20336 0.20625 0.20785 Alpha virt. eigenvalues -- 0.20968 0.21015 0.22113 0.22466 0.22623 Alpha virt. eigenvalues -- 0.22687 0.22962 0.23252 0.23518 0.23794 Alpha virt. eigenvalues -- 0.23830 0.24131 0.24429 0.25068 0.25469 Alpha virt. eigenvalues -- 0.26000 0.26752 0.26918 0.27325 0.28425 Alpha virt. eigenvalues -- 0.28564 0.29203 0.29850 0.30124 0.31017 Alpha virt. eigenvalues -- 0.31275 0.31324 0.31623 0.32014 0.32624 Alpha virt. eigenvalues -- 0.33375 0.33531 0.34044 0.35481 0.36201 Alpha virt. eigenvalues -- 0.37044 0.38377 0.38682 0.39400 0.39871 Alpha virt. eigenvalues -- 0.41387 0.42515 0.43469 0.44593 0.45676 Alpha virt. eigenvalues -- 0.45710 0.47094 0.47558 0.48315 0.49055 Alpha virt. eigenvalues -- 0.49692 0.49943 0.50825 0.50953 0.51290 Alpha virt. eigenvalues -- 0.51759 0.51931 0.52161 0.52499 0.52781 Alpha virt. eigenvalues -- 0.53379 0.53475 0.53776 0.54191 0.54213 Alpha virt. eigenvalues -- 0.54843 0.55463 0.55876 0.56003 0.56849 Alpha virt. eigenvalues -- 0.56904 0.57390 0.58172 0.59278 0.59614 Alpha virt. eigenvalues -- 0.59882 0.60467 0.60554 0.60690 0.62291 Alpha virt. eigenvalues -- 0.63115 0.63197 0.63437 0.63495 0.63955 Alpha virt. eigenvalues -- 0.64534 0.64940 0.65025 0.65929 0.66522 Alpha virt. eigenvalues -- 0.67846 0.68268 0.68945 0.68975 0.69596 Alpha virt. eigenvalues -- 0.69769 0.70257 0.70366 0.71848 0.71931 Alpha virt. eigenvalues -- 0.72868 0.73230 0.74416 0.75799 0.76034 Alpha virt. eigenvalues -- 0.76268 0.76335 0.76940 0.77038 0.78037 Alpha virt. eigenvalues -- 0.78599 0.79132 0.79607 0.79889 0.80704 Alpha virt. eigenvalues -- 0.80983 0.81826 0.82248 0.82306 0.82916 Alpha virt. eigenvalues -- 0.83093 0.83352 0.83444 0.84163 0.84370 Alpha virt. eigenvalues -- 0.85150 0.85374 0.85591 0.86758 0.87385 Alpha virt. eigenvalues -- 0.87462 0.88658 0.89986 0.90667 0.91053 Alpha virt. eigenvalues -- 0.91677 0.93883 0.96074 0.97165 0.97937 Alpha virt. eigenvalues -- 0.99495 1.01245 1.02785 1.03436 1.04746 Alpha virt. eigenvalues -- 1.05742 1.06758 1.07533 1.08519 1.09435 Alpha virt. eigenvalues -- 1.10345 1.11318 1.12247 1.14181 1.14400 Alpha virt. eigenvalues -- 1.14632 1.16333 1.16970 1.17671 1.18539 Alpha virt. eigenvalues -- 1.18844 1.20720 1.20992 1.21703 1.22181 Alpha virt. eigenvalues -- 1.22496 1.23679 1.24045 1.24659 1.25009 Alpha virt. eigenvalues -- 1.26571 1.26871 1.27616 1.29189 1.30325 Alpha virt. eigenvalues -- 1.32555 1.32598 1.32898 1.33031 1.33379 Alpha virt. eigenvalues -- 1.34143 1.34494 1.35525 1.36401 1.36638 Alpha virt. eigenvalues -- 1.36999 1.38897 1.40577 1.42815 1.46670 Alpha virt. eigenvalues -- 1.46935 1.47745 1.48021 1.48811 1.49342 Alpha virt. eigenvalues -- 1.51383 1.53173 1.53956 1.56017 1.56627 Alpha virt. eigenvalues -- 1.57982 1.59453 1.59541 1.60243 1.60498 Alpha virt. eigenvalues -- 1.62677 1.63466 1.64680 1.66419 1.67365 Alpha virt. eigenvalues -- 1.67602 1.68536 1.70489 1.71052 1.72551 Alpha virt. eigenvalues -- 1.74691 1.75042 1.77009 1.77018 1.78017 Alpha virt. eigenvalues -- 1.79703 1.80034 1.81602 1.85432 1.88584 Alpha virt. eigenvalues -- 1.89138 1.90084 1.90597 1.93554 1.96455 Alpha virt. eigenvalues -- 1.96671 1.99603 2.01309 2.02240 2.08569 Alpha virt. eigenvalues -- 2.09712 2.09979 2.17423 2.18157 2.19856 Alpha virt. eigenvalues -- 2.21477 2.21719 2.22773 2.26029 2.26574 Alpha virt. eigenvalues -- 2.33044 2.33593 2.34008 2.35913 2.39219 Alpha virt. eigenvalues -- 2.40705 2.48203 2.53511 2.57362 2.58845 Alpha virt. eigenvalues -- 2.60449 2.62258 2.62867 2.63831 2.65477 Alpha virt. eigenvalues -- 2.66222 2.66468 2.67467 2.70500 2.70870 Alpha virt. eigenvalues -- 2.71138 2.72456 2.73148 2.73859 2.75024 Alpha virt. eigenvalues -- 2.75558 2.76059 2.76413 2.76675 2.76829 Alpha virt. eigenvalues -- 2.80452 2.81739 2.82778 2.82899 2.83015 Alpha virt. eigenvalues -- 2.83113 2.83817 2.84537 2.85220 2.85999 Alpha virt. eigenvalues -- 2.88631 2.91347 2.91953 2.93098 2.95207 Alpha virt. eigenvalues -- 2.95767 2.97017 2.98417 2.98469 2.98974 Alpha virt. eigenvalues -- 3.04969 3.07053 3.08605 3.09401 3.09439 Alpha virt. eigenvalues -- 3.11032 3.11040 3.11722 3.12188 3.13273 Alpha virt. eigenvalues -- 3.13632 3.16704 3.18637 3.18951 3.19650 Alpha virt. eigenvalues -- 3.21313 3.21681 3.23455 3.25035 3.27066 Alpha virt. eigenvalues -- 3.27869 3.28890 3.28982 3.29026 3.29632 Alpha virt. eigenvalues -- 3.29950 3.31173 3.31663 3.32562 3.32921 Alpha virt. eigenvalues -- 3.33236 3.34210 3.35825 3.36719 3.36917 Alpha virt. eigenvalues -- 3.39006 3.40061 3.42211 3.44166 3.44832 Alpha virt. eigenvalues -- 3.46413 3.46542 3.47555 3.48950 3.49715 Alpha virt. eigenvalues -- 3.49947 3.52633 3.53037 3.53576 3.55376 Alpha virt. eigenvalues -- 3.55457 3.56064 3.56443 3.57300 3.57530 Alpha virt. eigenvalues -- 3.58786 3.59023 3.59634 3.60033 3.60876 Alpha virt. eigenvalues -- 3.61775 3.61954 3.63325 3.64204 3.64719 Alpha virt. eigenvalues -- 3.67692 3.67813 3.68326 3.69246 3.70412 Alpha virt. eigenvalues -- 3.70687 3.72511 3.74262 3.74857 3.75234 Alpha virt. eigenvalues -- 3.75538 3.76119 3.77047 3.77661 3.78579 Alpha virt. eigenvalues -- 3.79807 3.80893 3.83102 3.84144 3.85947 Alpha virt. eigenvalues -- 3.86768 3.86966 3.88814 3.89918 3.91874 Alpha virt. eigenvalues -- 3.93053 3.93674 3.94571 3.95216 3.96572 Alpha virt. eigenvalues -- 3.97791 3.98945 4.01234 4.05063 4.10634 Alpha virt. eigenvalues -- 4.12612 4.13524 4.15136 4.15823 4.18965 Alpha virt. eigenvalues -- 4.25276 4.26271 4.30316 4.53191 4.54026 Alpha virt. eigenvalues -- 4.55785 4.58217 4.59160 4.65492 4.66777 Alpha virt. eigenvalues -- 4.75550 4.81434 4.82081 4.83352 5.04272 Alpha virt. eigenvalues -- 5.08032 5.18843 5.29160 5.29635 5.43888 Alpha virt. eigenvalues -- 6.09177 6.82333 6.95549 7.06666 7.28835 Alpha virt. eigenvalues -- 7.33593 23.66835 23.69129 23.83971 23.92098 Alpha virt. eigenvalues -- 23.99293 24.00290 24.02280 24.04836 24.06043 Alpha virt. eigenvalues -- 24.06494 24.09464 24.12866 24.13851 24.14930 Alpha virt. eigenvalues -- 24.16423 24.24898 24.25978 50.06353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.780237 0.805747 -0.284276 -0.127954 -0.052486 0.058339 2 C 0.805747 7.331432 0.567742 -0.286276 0.151413 -0.293050 3 C -0.284276 0.567742 5.814938 0.195739 0.280902 -0.056014 4 C -0.127954 -0.286276 0.195739 5.235742 0.066483 0.124879 5 C -0.052486 0.151413 0.280902 0.066483 7.037580 -1.193258 6 C 0.058339 -0.293050 -0.056014 0.124879 -1.193258 7.178055 7 C -0.008808 -0.010453 -0.074346 -0.236056 0.172926 0.282840 8 C 0.019817 -0.161517 -0.054469 0.089839 -0.457572 0.550415 9 C -0.104085 -0.154627 -0.342293 0.612560 0.025662 -0.612326 10 H 0.000476 0.003336 -0.020171 -0.063461 0.009402 -0.006690 11 H -0.000073 -0.000264 0.003384 0.014472 -0.010509 0.020601 12 H -0.000031 0.000129 -0.000755 -0.003826 0.022836 -0.070921 13 H 0.000101 0.001083 0.002823 0.027851 -0.029722 0.387440 14 H -0.004205 0.005604 -0.014209 -0.032973 0.428958 -0.093316 15 H -0.003812 -0.037934 0.409741 -0.098727 0.004694 0.006139 16 H -0.039315 0.233296 0.011436 -0.059919 0.020794 0.033485 17 C -0.025447 -1.266466 -0.182809 -0.174283 -0.019349 0.036386 18 C -0.217937 -0.235246 0.037886 -0.001606 -0.007977 -0.003772 19 C -0.585093 -0.597905 -0.095194 0.003384 -0.007861 -0.000400 20 C 0.174601 -0.015647 0.028125 -0.015965 0.004922 0.000413 21 C 0.096584 0.158688 -0.031496 -0.006668 0.000255 -0.000101 22 C -0.020569 -0.018126 0.006597 0.000230 0.000090 0.000010 23 C 0.028404 0.014764 -0.009755 -0.000283 -0.000195 -0.000030 24 C -0.230863 -0.082143 0.036743 0.006938 -0.000772 0.000021 25 H 0.000127 0.000457 0.000079 0.000004 -0.000001 -0.000000 26 H -0.000200 -0.000014 -0.000000 0.000000 -0.000000 -0.000000 27 H 0.000208 0.000041 0.000005 0.000000 0.000000 0.000000 28 H 0.000798 0.000230 -0.000260 -0.000006 -0.000001 -0.000000 29 H 0.001020 -0.014430 -0.004763 -0.000390 -0.000540 -0.000058 30 H 0.008902 -0.002031 -0.000495 -0.000178 0.000085 0.000015 31 H -0.036356 0.075304 -0.012074 0.004491 -0.002445 -0.001833 32 O 0.434544 -0.095663 -0.209990 -0.017922 -0.004186 0.003351 7 8 9 10 11 12 1 C -0.008808 0.019817 -0.104085 0.000476 -0.000073 -0.000031 2 C -0.010453 -0.161517 -0.154627 0.003336 -0.000264 0.000129 3 C -0.074346 -0.054469 -0.342293 -0.020171 0.003384 -0.000755 4 C -0.236056 0.089839 0.612560 -0.063461 0.014472 -0.003826 5 C 0.172926 -0.457572 0.025662 0.009402 -0.010509 0.022836 6 C 0.282840 0.550415 -0.612326 -0.006690 0.020601 -0.070921 7 C 5.076892 0.332404 0.196774 0.025688 -0.069178 0.434614 8 C 0.332404 5.724169 -0.179315 -0.049437 0.394493 -0.070856 9 C 0.196774 -0.179315 6.153805 0.432817 -0.015534 0.025528 10 H 0.025688 -0.049437 0.432817 0.574160 -0.006068 -0.000399 11 H -0.069178 0.394493 -0.015534 -0.006068 0.586603 -0.005709 12 H 0.434614 -0.070856 0.025528 -0.000399 -0.005709 0.586159 13 H -0.068875 0.017570 -0.001225 0.000098 -0.000413 -0.005553 14 H 0.020710 -0.007096 0.021427 -0.000480 0.000113 -0.000424 15 H -0.001458 0.020203 -0.010693 0.007652 -0.000060 -0.000003 16 H -0.003156 0.007740 -0.012487 0.000087 -0.000000 -0.000001 17 C -0.003159 0.028351 0.020773 -0.000053 -0.000013 0.000008 18 C 0.000077 0.001527 0.005791 0.000016 -0.000001 0.000000 19 C 0.000076 0.000749 0.004362 0.000001 -0.000000 -0.000000 20 C -0.000070 -0.000300 -0.003727 -0.000001 0.000000 0.000000 21 C -0.000008 -0.000123 -0.001828 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000015 0.000102 -0.000000 -0.000000 0.000000 23 C 0.000000 -0.000013 -0.000144 0.000000 -0.000000 -0.000000 24 C -0.000000 0.000104 0.001128 0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 27 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 -0.000000 -0.000003 0.000000 -0.000000 -0.000000 29 H 0.000002 0.000019 0.000247 -0.000000 0.000000 0.000000 30 H -0.000000 0.000001 -0.000008 0.000000 0.000000 -0.000000 31 H 0.000031 -0.000236 -0.001012 0.000000 -0.000000 0.000000 32 O -0.000338 0.004093 0.015132 -0.000332 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000101 -0.004205 -0.003812 -0.039315 -0.025447 -0.217937 2 C 0.001083 0.005604 -0.037934 0.233296 -1.266466 -0.235246 3 C 0.002823 -0.014209 0.409741 0.011436 -0.182809 0.037886 4 C 0.027851 -0.032973 -0.098727 -0.059919 -0.174283 -0.001606 5 C -0.029722 0.428958 0.004694 0.020794 -0.019349 -0.007977 6 C 0.387440 -0.093316 0.006139 0.033485 0.036386 -0.003772 7 C -0.068875 0.020710 -0.001458 -0.003156 -0.003159 0.000077 8 C 0.017570 -0.007096 0.020203 0.007740 0.028351 0.001527 9 C -0.001225 0.021427 -0.010693 -0.012487 0.020773 0.005791 10 H 0.000098 -0.000480 0.007652 0.000087 -0.000053 0.000016 11 H -0.000413 0.000113 -0.000060 -0.000000 -0.000013 -0.000001 12 H -0.005553 -0.000424 -0.000003 -0.000001 0.000008 0.000000 13 H 0.588466 -0.006541 0.000025 0.000045 0.000014 0.000009 14 H -0.006541 0.598646 -0.000306 0.002125 -0.003618 0.000135 15 H 0.000025 -0.000306 0.539034 0.009129 0.020866 0.000625 16 H 0.000045 0.002125 0.009129 0.618040 0.084967 0.007914 17 C 0.000014 -0.003618 0.020866 0.084967 6.643282 1.130807 18 C 0.000009 0.000135 0.000625 0.007914 1.130807 6.133765 19 C 0.000001 -0.000006 0.001390 0.006054 -0.080976 -0.402589 20 C -0.000000 -0.000065 0.000178 -0.002107 -0.060246 -0.209471 21 C -0.000000 -0.000006 -0.000176 -0.000585 0.204374 0.582600 22 C -0.000000 0.000000 0.000024 0.000009 -0.052777 -0.159974 23 C 0.000000 0.000000 -0.000019 -0.000070 0.036862 -0.134591 24 C 0.000000 0.000022 0.000083 0.000390 -0.356474 -0.466807 25 H 0.000000 -0.000000 0.000000 -0.000000 0.002341 0.012943 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000387 -0.001025 27 H -0.000000 -0.000000 -0.000000 -0.000000 0.000335 0.001923 28 H 0.000000 0.000000 -0.000000 -0.000000 0.000714 0.000328 29 H 0.000000 0.000000 -0.000049 -0.000018 0.001487 -0.033279 30 H 0.000000 0.000001 0.000001 -0.000049 -0.014686 0.401164 31 H 0.000000 -0.000099 -0.000054 0.001498 0.325981 -0.063071 32 O 0.000000 0.000037 0.006374 0.005370 0.121109 -0.038102 19 20 21 22 23 24 1 C -0.585093 0.174601 0.096584 -0.020569 0.028404 -0.230863 2 C -0.597905 -0.015647 0.158688 -0.018126 0.014764 -0.082143 3 C -0.095194 0.028125 -0.031496 0.006597 -0.009755 0.036743 4 C 0.003384 -0.015965 -0.006668 0.000230 -0.000283 0.006938 5 C -0.007861 0.004922 0.000255 0.000090 -0.000195 -0.000772 6 C -0.000400 0.000413 -0.000101 0.000010 -0.000030 0.000021 7 C 0.000076 -0.000070 -0.000008 0.000000 0.000000 -0.000000 8 C 0.000749 -0.000300 -0.000123 0.000015 -0.000013 0.000104 9 C 0.004362 -0.003727 -0.001828 0.000102 -0.000144 0.001128 10 H 0.000001 -0.000001 -0.000000 -0.000000 0.000000 0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 H 0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H -0.000006 -0.000065 -0.000006 0.000000 0.000000 0.000022 15 H 0.001390 0.000178 -0.000176 0.000024 -0.000019 0.000083 16 H 0.006054 -0.002107 -0.000585 0.000009 -0.000070 0.000390 17 C -0.080976 -0.060246 0.204374 -0.052777 0.036862 -0.356474 18 C -0.402589 -0.209471 0.582600 -0.159974 -0.134591 -0.466807 19 C 6.974597 -0.133853 0.080735 -0.542604 0.203822 0.022742 20 C -0.133853 7.805666 -2.252622 0.821414 -0.526073 0.657701 21 C 0.080735 -2.252622 8.494195 -0.458304 0.494955 -1.430169 22 C -0.542604 0.821414 -0.458304 5.424254 0.259366 0.531871 23 C 0.203822 -0.526073 0.494955 0.259366 5.490985 -0.018543 24 C 0.022742 0.657701 -1.430169 0.531871 -0.018543 7.008770 25 H -0.091858 -0.006444 -0.001157 0.018759 -0.038448 0.428456 26 H 0.018393 -0.006404 0.018041 -0.063479 0.399163 -0.026370 27 H 0.003793 0.005376 -0.047732 0.424720 -0.069152 0.015851 28 H 0.035033 -0.111603 0.486944 -0.091543 0.032830 -0.015350 29 H 0.003790 0.457875 -0.123515 0.022799 -0.007555 0.017791 30 H -0.115815 -0.022292 -0.005911 0.000323 0.026592 0.035391 31 H 0.021262 -0.008972 0.000528 -0.000230 0.001365 0.005181 32 O -0.008509 -0.122536 0.094207 -0.012244 0.009773 -0.025247 25 26 27 28 29 30 1 C 0.000127 -0.000200 0.000208 0.000798 0.001020 0.008902 2 C 0.000457 -0.000014 0.000041 0.000230 -0.014430 -0.002031 3 C 0.000079 -0.000000 0.000005 -0.000260 -0.004763 -0.000495 4 C 0.000004 0.000000 0.000000 -0.000006 -0.000390 -0.000178 5 C -0.000001 -0.000000 0.000000 -0.000001 -0.000540 0.000085 6 C -0.000000 -0.000000 0.000000 -0.000000 -0.000058 0.000015 7 C -0.000000 0.000000 0.000000 0.000000 0.000002 -0.000000 8 C 0.000000 0.000000 -0.000000 -0.000000 0.000019 0.000001 9 C 0.000000 0.000000 -0.000000 -0.000003 0.000247 -0.000008 10 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 15 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000049 0.000001 16 H -0.000000 0.000000 -0.000000 -0.000000 -0.000018 -0.000049 17 C 0.002341 -0.000387 0.000335 0.000714 0.001487 -0.014686 18 C 0.012943 -0.001025 0.001923 0.000328 -0.033279 0.401164 19 C -0.091858 0.018393 0.003793 0.035033 0.003790 -0.115815 20 C -0.006444 -0.006404 0.005376 -0.111603 0.457875 -0.022292 21 C -0.001157 0.018041 -0.047732 0.486944 -0.123515 -0.005911 22 C 0.018759 -0.063479 0.424720 -0.091543 0.022799 0.000323 23 C -0.038448 0.399163 -0.069152 0.032830 -0.007555 0.026592 24 C 0.428456 -0.026370 0.015851 -0.015350 0.017791 0.035391 25 H 0.588692 -0.006554 -0.000414 0.000101 -0.000430 0.008417 26 H -0.006554 0.590148 -0.005570 -0.000431 0.000104 -0.000088 27 H -0.000414 -0.005570 0.588956 -0.005587 -0.000336 -0.000004 28 H 0.000101 -0.000431 -0.005587 0.583713 -0.003858 0.000031 29 H -0.000430 0.000104 -0.000336 -0.003858 0.504253 -0.000098 30 H 0.008417 -0.000088 -0.000004 0.000031 -0.000098 0.614303 31 H -0.000112 -0.000001 0.000000 -0.000001 -0.000168 -0.018227 32 O 0.000069 -0.000003 0.000012 -0.000151 0.010898 -0.000994 31 32 1 C -0.036356 0.434544 2 C 0.075304 -0.095663 3 C -0.012074 -0.209990 4 C 0.004491 -0.017922 5 C -0.002445 -0.004186 6 C -0.001833 0.003351 7 C 0.000031 -0.000338 8 C -0.000236 0.004093 9 C -0.001012 0.015132 10 H 0.000000 -0.000332 11 H -0.000000 0.000002 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000099 0.000037 15 H -0.000054 0.006374 16 H 0.001498 0.005370 17 C 0.325981 0.121109 18 C -0.063071 -0.038102 19 C 0.021262 -0.008509 20 C -0.008972 -0.122536 21 C 0.000528 0.094207 22 C -0.000230 -0.012244 23 C 0.001365 0.009773 24 C 0.005181 -0.025247 25 H -0.000112 0.000069 26 H -0.000001 -0.000003 27 H 0.000000 0.000012 28 H -0.000001 -0.000151 29 H -0.000168 0.010898 30 H -0.018227 -0.000994 31 H 0.623613 0.006425 32 O 0.006425 8.311456 Mulliken charges: 1 1 C 0.331603 2 C -0.077470 3 C -0.002773 4 C 0.743883 5 C -0.440130 6 C -0.350619 7 C -0.067128 8 C -0.210575 9 C -0.076801 10 H 0.093360 11 H 0.088153 12 H 0.089202 13 H 0.086802 14 H 0.085565 15 H 0.127135 16 H 0.075328 17 C -0.417914 18 C -0.342062 19 C 1.282480 20 C -0.457872 21 C -0.351703 22 C -0.090732 23 C -0.194013 24 C -0.116448 25 H 0.084973 26 H 0.084678 27 H 0.087574 28 H 0.088071 29 H 0.169203 30 H 0.085652 31 H 0.079212 32 O -0.486634 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.331603 2 C -0.002142 3 C 0.124362 4 C 0.743883 5 C -0.354565 6 C -0.263817 7 C 0.022074 8 C -0.122421 9 C 0.016559 17 C -0.338702 18 C -0.256410 19 C 1.282480 20 C -0.288669 21 C -0.263631 22 C -0.003158 23 C -0.109335 24 C -0.031476 32 O -0.486634 Electronic spatial extent (au): = 8701.5702 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1027 Y= 0.3421 Z= 0.0000 Tot= 2.1303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.6833 YY= -83.7612 ZZ= -113.8918 XY= 7.1756 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4288 YY= 12.3509 ZZ= -17.7797 XY= 7.1756 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9223 YYY= -15.7622 ZZZ= -0.0000 XYY= -4.9532 XXY= -0.7016 XXZ= 0.0000 XZZ= 2.5199 YZZ= -0.4757 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4319.4956 YYYY= -6422.9946 ZZZZ= -135.0653 XXXY= -2192.2329 XXXZ= -0.0000 YYYX= -2175.8983 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -1746.9285 XXZZ= -935.7019 YYZZ= -1384.7875 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -946.5318 N-N= 1.066635434149D+03 E-N=-3.833636285304D+03 KE= 7.285367306593D+02 Symmetry A' KE= 7.076703090173D+02 Symmetry A" KE= 2.086642164191D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-311+G(2d,p)\C17H14O1\BESSELMAN\25-Dec -2021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C17H14O cis,tra ns-dibenzylacetone\\0,1\C\C,1,1.486235854\C,2,1.341814474,1,120.981122 \C,3,1.459501116,2,128.0614949,1,180.,0\C,4,1.404469777,3,123.3777395, 2,0.,0\C,5,1.385455096,4,120.80439,3,180.,0\C,6,1.394591053,5,120.3481 572,4,0.,0\C,7,1.390197647,6,119.6561792,5,0.,0\C,8,1.388957484,7,119. 9705458,6,0.,0\H,9,1.084157502,8,119.8455805,7,180.,0\H,8,1.083421602, 7,120.1602592,6,180.,0\H,7,1.083408324,6,120.1075789,5,180.,0\H,6,1.08 3570419,5,119.7357252,4,180.,0\H,5,1.082852928,4,119.9497703,9,180.,0\ H,3,1.087061508,2,115.9662855,1,0.,0\H,2,1.083655932,1,117.5565172,3,1 80.,0\C,1,1.476270737,2,114.2212634,3,180.,0\C,17,1.35487374,1,132.765 9267,2,180.,0\C,18,1.460111343,17,136.3141081,1,0.,0\C,19,1.406061142, 18,125.9741783,17,0.,0\C,20,1.388150488,19,120.3315259,18,180.,0\C,21, 1.392043807,20,120.8635009,19,0.,0\C,22,1.392003919,21,119.6226689,20, 0.,0\C,19,1.408914247,20,117.9407222,21,0.,0\H,24,1.084520428,19,119.0 797453,20,180.,0\H,23,1.083455053,24,119.9570659,19,180.,0\H,22,1.0837 4887,23,120.1420467,24,180.,0\H,21,1.083699491,22,119.8590099,23,180., 0\H,20,1.079327466,19,118.9168309,24,180.,0\H,18,1.088092618,17,112.60 99935,1,180.,0\H,17,1.085403318,1,113.0567792,2,0.,0\O,1,1.227808029,2 ,120.9118461,3,0.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-731.64475 74\RMSD=3.982e-09\Dipole=-0.6104034,0.,0.5743316\Quadrupole=2.1216982, -13.2187807,11.0970825,0.,3.8656523,0.\PG=CS [SG(C17H14O1)]\\@ The archive entry for this job was punched. I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 1 hours 45 minutes 55.2 seconds. Elapsed time: 0 days 0 hours 9 minutes 10.6 seconds. File lengths (MBytes): RWF= 191 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 18:14:11 2021.