Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/264927/Gau-20228.inp" -scrdir="/scratch/webmo-13362/264927/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20229. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-May-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 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; ------------------------ C20H16O3 exo D-A product ------------------------ 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 H 7 B7 6 A6 5 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 C 17 B18 1 A17 2 D16 0 O 19 B19 17 A18 1 D17 0 C 16 B20 15 A19 14 D18 0 O 21 B21 16 A20 15 D19 0 O 19 B22 17 A21 1 D20 0 H 16 B23 15 A22 14 D21 0 H 15 B24 14 A23 13 D22 0 C 15 B25 14 A24 13 D23 0 C 26 B26 15 A25 14 D24 0 C 27 B27 26 A26 15 D25 0 C 28 B28 27 A27 26 D26 0 C 29 B29 28 A28 27 D27 0 C 26 B30 15 A29 14 D28 0 H 31 B31 26 A30 15 D29 0 H 30 B32 31 A31 26 D30 0 H 29 B33 30 A32 31 D31 0 H 28 B34 29 A33 30 D32 0 H 27 B35 26 A34 15 D33 0 H 14 B36 13 A35 1 D34 0 H 13 B37 1 A36 2 D35 0 H 1 B38 2 A37 3 D36 0 Variables: B1 1.52387 B2 1.40182 B3 1.39461 B4 1.39636 B5 1.39516 B6 1.39556 B7 1.0871 B8 1.08657 B9 1.08661 B10 1.08686 B11 1.08781 B12 1.51269 B13 1.33465 B14 1.50784 B15 1.54884 B16 1.56778 B17 1.09153 B18 1.5207 B19 1.4007 B20 1.52371 B21 1.19764 B22 1.1956 B23 1.09893 B24 1.0991 B25 1.52898 B26 1.4009 B27 1.39576 B28 1.3959 B29 1.39591 B30 1.40105 B31 1.08794 B32 1.0868 B33 1.08662 B34 1.08693 B35 1.08709 B36 1.08842 B37 1.08814 B38 1.10126 A1 120.72067 A2 120.74771 A3 120.10461 A4 119.60788 A5 120.14517 A6 119.64785 A7 119.67426 A8 120.21168 A9 120.1356 A10 119.7065 A11 112.70496 A12 125.21921 A13 125.55209 A14 112.23205 A15 111.16437 A16 109.15847 A17 108.61144 A18 108.35285 A19 114.63679 A20 129.74352 A21 130.40379 A22 108.21555 A23 107.67241 A24 112.09525 A25 121.52694 A26 120.70698 A27 120.19437 A28 119.57583 A29 119.84226 A30 119.40134 A31 119.74553 A32 120.2177 A33 120.08667 A34 119.49262 A35 119.1566 A36 115.37357 A37 106.92875 D1 -179.3479 D2 -0.03649 D3 0.04742 D4 -0.04803 D5 179.6566 D6 -179.95933 D7 179.88248 D8 179.82789 D9 179.41587 D10 -44.94597 D11 146.9155 D12 -0.94617 D13 -1.24534 D14 80.31792 D15 -37.65942 D16 82.42155 D17 95.10749 D18 102.17427 D19 26.76656 D20 -81.9664 D21 -142.00975 D22 115.03693 D23 -127.97721 D24 42.48164 D25 178.07727 D26 0.12588 D27 0.04275 D28 -139.19939 D29 1.83358 D30 -179.81488 D31 -179.81838 D32 -179.70482 D33 -2.61622 D34 178.36659 D35 -35.55893 D36 -162.3416 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 1.523872 3 6 0 1.205097 0.000000 2.239994 4 6 0 1.205795 -0.013641 3.634541 5 6 0 -0.001845 -0.026751 4.335438 6 6 0 -1.206902 -0.027115 3.632371 7 6 0 -1.204134 -0.013433 2.236882 8 1 0 -2.147775 -0.019488 1.697171 9 1 0 -2.152020 -0.038098 4.168341 10 1 0 -0.002750 -0.035471 5.422012 11 1 0 2.149552 -0.010427 4.173601 12 1 0 2.149564 0.019801 1.700616 13 6 0 0.987673 0.985811 -0.583877 14 6 0 1.661121 0.817053 -1.723740 15 6 0 1.575111 -0.390756 -2.622284 16 6 0 0.617598 -1.471324 -2.061535 17 6 0 0.245886 -1.441207 -0.566039 18 1 0 0.972609 -1.955066 0.065825 19 6 0 -1.074695 -2.195260 -0.564018 20 8 0 -1.655345 -2.071201 -1.832645 21 6 0 -0.751495 -1.514899 -2.728895 22 8 0 -1.074977 -1.188472 -3.834860 23 8 0 -1.634467 -2.775404 0.318897 24 1 0 1.052302 -2.458345 -2.272423 25 1 0 1.139057 -0.065704 -3.577385 26 6 0 2.954083 -0.967467 -2.944183 27 6 0 3.942541 -1.095516 -1.959771 28 6 0 5.181897 -1.661095 -2.263503 29 6 0 5.452368 -2.105277 -3.558914 30 6 0 4.475857 -1.979320 -4.548427 31 6 0 3.237515 -1.413968 -4.241587 32 1 0 2.480371 -1.317721 -5.016882 33 1 0 4.678261 -2.317141 -5.561364 34 1 0 6.418371 -2.542517 -3.796393 35 1 0 5.937934 -1.750740 -1.487752 36 1 0 3.743583 -0.739526 -0.952076 37 1 0 2.329535 1.604768 -2.066347 38 1 0 1.106720 1.912456 -0.026012 39 1 0 -1.003897 0.319582 -0.320667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523872 0.000000 3 C 2.543587 1.401817 0.000000 4 C 3.829362 2.430854 1.394614 0.000000 5 C 4.335521 2.811694 2.418328 1.396361 0.000000 6 C 3.827723 2.429633 2.785173 2.412736 1.395157 7 C 2.540425 1.399465 2.409270 2.785894 2.418596 8 H 2.737464 2.154843 3.396585 3.872966 3.400811 9 H 4.691238 3.409672 3.871720 3.400068 2.156687 10 H 5.422128 3.898302 3.403732 2.157802 1.086609 11 H 4.694638 3.412001 2.151962 1.086864 2.157538 12 H 2.741005 2.156909 1.087813 2.152181 3.401913 13 C 1.512691 2.527831 2.998891 4.340684 5.118993 14 C 2.529462 3.738166 4.072680 5.441374 6.339645 15 C 3.083835 4.452445 4.891968 6.279050 7.143471 16 C 2.606943 3.924457 4.584005 5.908985 6.587242 17 C 1.567781 2.550542 3.297118 4.539189 5.107497 18 H 2.184625 2.625672 2.933146 4.069305 4.785139 19 C 2.508436 3.214564 4.228369 5.252427 5.464257 20 O 3.223139 4.277411 5.390584 6.504598 6.705153 21 C 3.210379 4.576646 5.550949 6.824813 7.258192 22 O 4.156223 5.593214 6.596594 7.897727 8.321957 23 O 3.236671 3.438940 4.410964 5.166034 5.133531 24 H 3.509231 4.643560 5.140886 6.394713 7.119529 25 H 3.754923 5.227292 5.818125 7.212422 7.994744 26 C 4.281450 5.442988 5.556135 6.873566 7.912986 27 C 4.537013 5.373970 5.131450 6.321120 7.505338 28 C 5.893618 6.629894 6.233430 7.301397 8.549168 29 C 6.842980 7.745658 7.489916 8.611279 9.817816 30 C 6.681257 7.798962 7.790907 9.028741 10.138313 31 C 5.520133 6.761754 6.938366 8.253617 9.272711 32 H 5.749586 7.118292 7.484983 8.841509 9.761859 33 H 7.627846 8.800899 8.848344 10.095979 11.184631 34 H 7.878609 8.715796 8.371415 9.422576 10.661845 35 H 6.366911 6.884332 6.273829 7.186691 8.494861 36 H 3.932907 4.548805 4.144891 5.291912 6.518749 37 H 3.503113 4.570742 4.731196 6.031762 7.005714 38 H 2.209750 2.698973 2.966808 4.137550 4.900172 39 H 1.101258 2.124209 3.396877 4.542845 4.775286 6 7 8 9 10 6 C 0.000000 7 C 1.395558 0.000000 8 H 2.151813 1.087099 0.000000 9 H 1.086570 2.151658 2.471244 0.000000 10 H 2.157050 3.404241 4.298351 2.488183 0.000000 11 H 3.399852 3.872738 4.959819 4.301665 2.488285 12 H 3.872950 3.396465 4.297520 4.959501 4.299337 13 C 4.859931 3.709338 4.005601 5.787024 6.172087 14 C 6.134012 4.958419 5.187497 7.070216 7.386273 15 C 6.855110 5.610532 5.714492 7.754255 8.205277 16 C 6.151025 4.890863 4.887023 6.966799 7.645259 17 C 4.662284 3.463735 3.587899 5.489356 6.155864 18 H 4.602989 3.636157 4.018028 5.501701 5.772773 19 C 4.725252 3.552769 3.316393 5.311234 6.453395 20 O 5.851990 4.582472 4.112374 6.355473 7.713968 21 C 6.548786 5.207516 4.876055 7.191264 8.317849 22 O 7.558153 6.185746 5.755066 8.156875 9.389822 23 O 4.326084 3.390034 3.123811 4.751728 6.017599 24 H 6.773585 5.603831 5.652096 7.590040 8.135587 25 H 7.581925 6.268889 6.215009 8.415951 9.071591 26 C 7.838949 6.711512 6.962025 8.804773 8.922147 27 C 7.676607 6.728377 7.184916 8.707214 8.436808 28 C 8.845788 7.984337 8.491519 9.888836 9.412244 29 C 10.018943 9.070616 9.473074 11.036776 10.709782 30 C 10.150384 9.064625 9.312408 11.121113 11.101627 31 C 9.147426 7.978741 8.137246 10.083006 10.285169 32 H 9.490586 8.239772 8.257340 10.366524 10.806505 33 H 11.153659 10.036049 10.225474 12.104294 12.155345 34 H 10.938856 10.044862 10.484455 11.964979 11.510650 35 H 8.957411 8.240162 8.861132 10.018578 9.272470 36 H 6.784687 5.930983 6.499620 7.840205 7.426958 37 H 6.902522 5.798549 6.070303 7.852050 8.012830 38 H 4.743264 3.764278 4.158546 5.658326 5.891206 39 H 3.973401 2.586900 2.344162 4.647291 5.840095 11 12 13 14 15 11 H 0.000000 12 H 2.473170 0.000000 13 C 4.997605 2.738992 0.000000 14 C 5.975109 3.549704 1.334653 0.000000 15 C 6.830716 4.380184 2.528858 1.507840 0.000000 16 C 6.584681 4.327141 2.891011 2.537659 1.548837 17 C 5.304268 3.300947 2.537909 2.905667 2.664287 18 H 4.694746 2.820968 3.011827 3.370643 3.167965 19 C 6.133050 4.520056 3.791170 4.231274 3.809746 20 O 7.402636 5.597638 4.229691 4.399184 3.726026 21 C 7.637013 5.512895 3.725501 3.502721 2.586148 22 O 8.713256 6.519131 4.421642 3.995646 3.021532 23 O 6.068166 4.903182 4.673046 5.285737 4.963716 24 H 6.981939 4.809389 3.836349 3.376380 2.161169 25 H 7.816773 5.374544 3.176427 2.118445 1.099099 26 C 7.226760 4.816234 3.640483 2.519076 1.528980 27 C 6.481549 4.225770 3.867332 2.986387 2.557408 28 C 7.304527 5.266373 5.236293 4.339173 3.840753 29 C 8.665378 6.564078 6.191864 5.126541 4.341656 30 C 9.239156 6.961225 6.056161 4.870451 3.827256 31 C 8.600522 6.208792 4.919306 3.715108 2.536275 32 H 9.288888 6.857345 5.214014 4.009141 2.722657 33 H 10.319149 8.036912 7.021774 5.801178 4.688143 34 H 9.389095 7.416556 7.229236 6.181750 5.428239 35 H 7.030750 5.258541 5.728071 4.994034 4.708603 36 H 5.417111 3.186573 3.272217 2.712019 2.759258 37 H 6.448116 4.090784 2.093184 1.088417 2.204618 38 H 4.735159 2.766028 1.088143 2.095125 3.502114 39 H 5.500145 3.757627 2.116481 3.052608 3.528924 16 17 18 19 20 16 C 0.000000 17 C 1.541294 0.000000 18 H 2.210362 1.091526 0.000000 19 C 2.372867 1.520702 2.155423 0.000000 20 O 2.361888 2.369781 3.244043 1.400700 0.000000 21 C 1.523708 2.382886 3.313116 2.292170 1.389129 22 O 2.467690 3.534649 4.471645 3.422284 2.263825 23 O 3.526879 2.469599 2.744785 1.195596 2.263950 24 H 1.098932 2.143973 2.393123 2.740798 2.770313 25 H 2.132015 3.428989 4.107355 4.303032 3.856789 26 C 2.547960 3.635152 3.736541 4.837739 4.868323 27 C 3.347661 3.965760 3.696263 5.322614 5.683701 28 C 4.572704 5.224360 4.819781 6.505268 6.863068 29 C 5.100886 6.041999 5.764507 7.181925 7.314421 30 C 4.618317 5.834521 5.793501 6.835991 6.706381 31 C 3.408795 4.739223 4.896568 5.721021 5.493181 32 H 3.496797 4.981784 5.339800 5.765117 5.273637 33 H 5.427079 6.735464 6.747459 7.621340 7.353801 34 H 6.148671 7.053201 6.702101 8.167917 8.322460 35 H 5.358477 5.774494 5.206708 7.087161 7.607860 36 H 3.396794 3.588211 3.192484 5.048321 5.630025 37 H 3.520383 3.983777 4.365756 5.318458 5.426476 38 H 3.979015 3.504243 3.870936 4.682025 5.173244 39 H 2.977786 2.173141 3.038087 2.527580 2.902810 21 22 23 24 25 21 C 0.000000 22 O 1.197645 0.000000 23 O 3.414315 4.481638 0.000000 24 H 2.086179 2.929010 3.746223 0.000000 25 H 2.528694 2.495766 5.496901 2.726753 0.000000 26 C 3.751979 4.132248 5.913638 2.508137 2.123309 27 C 4.775083 5.357246 6.254388 3.210691 3.396573 28 C 5.953411 6.468462 7.373824 4.205858 4.540497 29 C 6.286923 6.597189 8.106153 4.597858 4.771252 30 C 5.554421 5.652112 7.852429 4.138887 3.967251 31 C 4.267391 4.337495 6.810854 3.121456 2.581183 32 H 3.964685 3.748917 6.894003 3.297342 2.332128 33 H 6.176466 6.111829 8.639329 4.897413 4.640162 34 H 7.321375 7.614800 9.046438 5.578913 5.835557 35 H 6.807681 7.416602 7.852081 4.998582 5.498648 36 H 4.895305 5.632984 5.889277 3.455524 3.758967 37 H 4.434416 4.745580 6.370919 4.264115 2.547734 38 H 4.743976 5.374279 5.441424 4.914593 4.065268 39 H 3.037859 3.824765 3.222669 3.969153 3.917513 26 27 28 29 30 26 C 0.000000 27 C 1.400898 0.000000 28 C 2.430555 1.395756 0.000000 29 C 2.813171 2.420011 1.395903 0.000000 30 C 2.431715 2.786876 2.412600 1.395913 0.000000 31 C 1.401054 2.409390 2.784692 2.418579 1.395444 32 H 2.154800 3.396064 3.872628 3.402746 2.153864 33 H 3.412337 3.873645 3.399990 2.157298 1.086799 34 H 3.899787 3.405397 2.157667 1.086617 2.157801 35 H 3.411463 2.152606 1.086931 2.156661 3.399655 36 H 2.154938 1.087088 2.153573 3.403061 3.873894 37 H 2.788737 3.147170 4.340587 5.073882 4.859332 38 H 4.496936 4.563902 5.863761 6.892622 6.851951 39 H 4.919852 5.399668 6.779508 7.619025 7.292915 31 32 33 34 35 31 C 0.000000 32 H 1.087940 0.000000 33 H 2.152506 2.475080 0.000000 34 H 3.404360 4.300880 2.488754 0.000000 35 H 3.871600 4.959538 4.301384 2.487480 0.000000 36 H 3.395859 4.295656 4.960648 4.300629 2.474809 37 H 3.829995 4.155641 5.754392 6.075493 4.961325 38 H 5.777236 6.101618 7.828507 7.891527 6.236691 39 H 6.030621 6.072505 8.167260 8.681149 7.337393 36 37 38 39 36 H 0.000000 37 H 2.955815 0.000000 38 H 3.852746 2.398523 0.000000 39 H 4.904992 3.976289 2.660597 0.000000 Stoichiometry C20H16O3 Framework group C1[X(C20H16O3)] Deg. of freedom 111 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 -1.362045 0.234161 0.776968 2 6 0 -2.610955 -0.544428 0.381737 3 6 0 -2.533907 -1.906941 0.061248 4 6 0 -3.674296 -2.616832 -0.313605 5 6 0 -4.912020 -1.973136 -0.372926 6 6 0 -4.999688 -0.617242 -0.056177 7 6 0 -3.856624 0.090254 0.318572 8 1 0 -3.933249 1.147827 0.558263 9 1 0 -5.957941 -0.106888 -0.100037 10 1 0 -5.801663 -2.525504 -0.663003 11 1 0 -3.596627 -3.673502 -0.555865 12 1 0 -1.574608 -2.417083 0.114524 13 6 0 -0.494483 -0.515546 1.763634 14 6 0 0.837304 -0.450525 1.822075 15 6 0 1.716391 0.362978 0.906105 16 6 0 0.899312 1.121784 -0.168833 17 6 0 -0.535879 0.658038 -0.486248 18 1 0 -0.572478 -0.145284 -1.224329 19 6 0 -1.146460 1.925993 -1.062456 20 8 0 -0.446174 3.025276 -0.549488 21 6 0 0.698802 2.605229 0.115546 22 8 0 1.375620 3.361259 0.751698 23 8 0 -2.087184 2.073890 -1.785377 24 1 0 1.466968 1.101525 -1.109581 25 1 0 2.207760 1.135348 1.514398 26 6 0 2.830713 -0.477714 0.282164 27 6 0 2.588671 -1.768109 -0.206519 28 6 0 3.609429 -2.505230 -0.808881 29 6 0 4.890016 -1.962871 -0.929245 30 6 0 5.143149 -0.679260 -0.442582 31 6 0 4.120438 0.055488 0.158643 32 1 0 4.323543 1.055199 0.536717 33 1 0 6.137991 -0.249879 -0.526567 34 1 0 5.685675 -2.537878 -1.395111 35 1 0 3.404302 -3.505807 -1.180616 36 1 0 1.597165 -2.201922 -0.104131 37 1 0 1.362404 -1.013013 2.591834 38 1 0 -1.031916 -1.116364 2.494551 39 1 0 -1.702631 1.153275 1.278963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4265222 0.1752750 0.1399747 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1814.6536739472 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 4.41D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -997.438258491 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 377 NBasis= 377 NAE= 80 NBE= 80 NFC= 0 NFV= 0 NROrb= 377 NOA= 80 NOB= 80 NVA= 297 NVB= 297 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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= 39 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. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 7.92D-13 3.33D-08 XBig12= 9.64D+01 1.75D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.92D-13 3.33D-08 XBig12= 3.03D-01 1.36D-01. 3 vectors produced by pass 2 Test12= 7.92D-13 3.33D-08 XBig12= 7.08D-04 1.04D-02. 3 vectors produced by pass 3 Test12= 7.92D-13 3.33D-08 XBig12= 2.24D-06 6.84D-04. 3 vectors produced by pass 4 Test12= 7.92D-13 3.33D-08 XBig12= 9.37D-09 2.35D-05. 3 vectors produced by pass 5 Test12= 7.92D-13 3.33D-08 XBig12= 3.70D-11 9.78D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 146.4265 Anisotropy = 21.2783 XX= 146.7900 YX= 1.2947 ZX= 8.2505 XY= 7.8242 YY= 151.4597 ZY= 10.5619 XZ= 4.3943 YZ= 7.8637 ZZ= 141.0297 Eigenvalues: 134.6422 144.0252 160.6120 2 C Isotropic = 54.6365 Anisotropy = 178.4212 XX= -8.6185 YX= -11.9529 ZX= -36.4830 XY= -13.7765 YY= 15.9247 ZY= -41.0801 XZ= -37.8628 YZ= -40.9265 ZZ= 156.6034 Eigenvalues: -28.6227 18.9483 173.5840 3 C Isotropic = 70.1011 Anisotropy = 160.6283 XX= -1.9829 YX= 36.6757 ZX= -23.2500 XY= 38.6443 YY= 43.1159 ZY= -24.9870 XZ= -15.9437 YZ= -21.2138 ZZ= 169.1703 Eigenvalues: -23.5036 56.6202 177.1866 4 C Isotropic = 67.3092 Anisotropy = 165.7421 XX= 56.9589 YX= 12.4513 ZX= -18.1436 XY= 11.4506 YY= -18.2064 ZY= -45.7276 XZ= -17.1413 YZ= -47.7017 ZZ= 163.1750 Eigenvalues: -30.1836 54.3072 177.8039 5 C Isotropic = 68.7128 Anisotropy = 167.5433 XX= 2.8577 YX= -27.2264 ZX= -37.8585 XY= -27.9090 YY= 40.1726 ZY= -39.1240 XZ= -41.3015 YZ= -41.0635 ZZ= 163.1081 Eigenvalues: -27.2362 52.9662 180.4084 6 C Isotropic = 67.8864 Anisotropy = 165.1255 XX= -6.7959 YX= 38.0022 ZX= -23.2291 XY= 37.9960 YY= 43.1454 ZY= -26.4957 XZ= -24.4422 YZ= -25.7788 ZZ= 167.3096 Eigenvalues: -27.6978 53.3868 177.9700 7 C Isotropic = 64.8917 Anisotropy = 151.3708 XX= 59.3126 YX= 11.8656 ZX= -16.6435 XY= 11.9979 YY= -18.3569 ZY= -43.4272 XZ= -8.2290 YZ= -41.9705 ZZ= 153.7195 Eigenvalues: -29.2508 58.1204 165.8056 8 H Isotropic = 25.1916 Anisotropy = 8.3264 XX= 30.7419 YX= 0.0719 ZX= 0.2171 XY= 0.0313 YY= 23.1681 ZY= 0.2753 XZ= -0.3222 YZ= 0.2470 ZZ= 21.6648 Eigenvalues: 21.6203 23.2120 30.7425 9 H Isotropic = 24.9674 Anisotropy = 4.7871 XX= 26.5428 YX= 1.1950 ZX= 1.0172 XY= 1.1194 YY= 26.6178 ZY= 1.4031 XZ= 0.8560 YZ= 1.3467 ZZ= 21.7416 Eigenvalues: 21.3044 25.4390 28.1588 10 H Isotropic = 24.9352 Anisotropy = 4.0278 XX= 26.3470 YX= -1.0119 ZX= 0.5498 XY= -0.9693 YY= 26.7802 ZY= 1.0743 XZ= 0.3317 YZ= 0.8812 ZZ= 21.6784 Eigenvalues: 21.4187 25.7665 27.6204 11 H Isotropic = 24.8644 Anisotropy = 5.5346 XX= 28.0196 YX= 0.7375 ZX= 1.2875 XY= 0.8040 YY= 25.1305 ZY= 1.0470 XZ= 1.4130 YZ= 0.9098 ZZ= 21.4433 Eigenvalues: 21.0123 25.0269 28.5542 12 H Isotropic = 24.9760 Anisotropy = 9.8538 XX= 25.4126 YX= 3.5161 ZX= 1.4816 XY= 3.2250 YY= 28.6527 ZY= 2.5264 XZ= 1.9342 YZ= 2.1122 ZZ= 20.8626 Eigenvalues: 20.0772 23.3056 31.5452 13 C Isotropic = 64.7237 Anisotropy = 136.0090 XX= 71.7281 YX= -3.9578 ZX= 6.3947 XY= -3.5110 YY= 88.2166 ZY= 89.1488 XZ= 10.6074 YZ= 91.1883 ZZ= 34.2264 Eigenvalues: -33.6783 72.4531 155.3964 14 C Isotropic = 64.9990 Anisotropy = 145.9505 XX= 69.7673 YX= -2.9342 ZX= -12.6101 XY= -1.4711 YY= 88.3063 ZY= 95.4627 XZ= -14.5340 YZ= 94.9219 ZZ= 36.9235 Eigenvalues: -36.8226 69.5204 162.2994 15 C Isotropic = 150.3332 Anisotropy = 25.4119 XX= 147.1142 YX= 2.4523 ZX= -10.2056 XY= -9.1566 YY= 157.4961 ZY= 11.3677 XZ= -9.7374 YZ= 9.5736 ZZ= 146.3892 Eigenvalues: 135.2551 148.4700 167.2744 16 C Isotropic = 140.9843 Anisotropy = 34.8823 XX= 139.9503 YX= -7.3821 ZX= 6.1016 XY= -14.0540 YY= 157.2960 ZY= -10.4541 XZ= 4.1329 YZ= -3.2404 ZZ= 125.7067 Eigenvalues: 123.6446 135.0692 164.2392 17 C Isotropic = 143.7536 Anisotropy = 20.1279 XX= 144.3639 YX= -6.8809 ZX= -1.6881 XY= 1.9932 YY= 156.5957 ZY= 2.3287 XZ= -7.7856 YZ= -0.8082 ZZ= 130.3013 Eigenvalues: 128.8545 145.2341 157.1722 18 H Isotropic = 29.6769 Anisotropy = 3.3531 XX= 31.0367 YX= -0.0808 ZX= -0.0988 XY= 1.7746 YY= 29.1522 ZY= 4.1003 XZ= -0.5468 YZ= 1.3112 ZZ= 28.8420 Eigenvalues: 26.1498 30.9687 31.9124 19 C Isotropic = 25.9517 Anisotropy = 82.2578 XX= 67.0909 YX= -46.3964 ZX= -2.8508 XY= -32.0594 YY= -54.7139 ZY= -20.5529 XZ= -5.2200 YZ= -38.7414 ZZ= 65.4782 Eigenvalues: -72.5975 69.6625 80.7902 20 O Isotropic = 13.5347 Anisotropy = 237.9385 XX= -17.8519 YX= -24.1795 ZX= -130.8642 XY= -7.9902 YY= -36.6897 ZY= -25.2213 XZ= -109.3639 YZ= -25.1364 ZZ= 95.1456 Eigenvalues: -104.9252 -26.6312 172.1604 21 C Isotropic = 23.8589 Anisotropy = 78.4081 XX= -4.4749 YX= 67.2372 ZX= -29.7114 XY= 57.9811 YY= 24.3629 ZY= 24.1259 XZ= -32.2472 YZ= 36.5424 ZZ= 51.6886 Eigenvalues: -69.6513 65.0970 76.1310 22 O Isotropic = -83.0996 Anisotropy = 628.2805 XX= -147.6506 YX= 6.6933 ZX= -321.5120 XY= 59.1844 YY= -165.4134 ZY= -85.0857 XZ= -347.1032 YZ= -154.6773 ZZ= 63.7651 Eigenvalues: -401.5913 -183.4616 335.7540 23 O Isotropic = -99.6546 Anisotropy = 623.2141 XX= -112.4401 YX= -34.0696 ZX= -327.2330 XY= -94.8758 YY= -216.6825 ZY= -53.8079 XZ= -370.6932 YZ= 1.1749 ZZ= 30.1588 Eigenvalues: -419.2610 -195.5244 315.8215 24 H Isotropic = 29.3951 Anisotropy = 5.4885 XX= 32.2672 YX= -1.7325 ZX= -1.6687 XY= -1.9245 YY= 27.2799 ZY= -0.8283 XZ= -1.2168 YZ= -2.5906 ZZ= 28.6381 Eigenvalues: 25.3398 29.7913 33.0541 25 H Isotropic = 28.0308 Anisotropy = 7.6239 XX= 29.3418 YX= 1.7543 ZX= 1.3528 XY= 2.4346 YY= 29.4106 ZY= 2.1566 XZ= 2.3799 YZ= 4.1124 ZZ= 25.3398 Eigenvalues: 23.5524 27.4265 33.1134 26 C Isotropic = 52.0421 Anisotropy = 184.0900 XX= 0.1468 YX= 1.9162 ZX= 49.4499 XY= 0.0849 YY= 25.9162 ZY= -65.6582 XZ= 48.8542 YZ= -70.4771 ZZ= 130.0632 Eigenvalues: -31.3497 12.7072 174.7687 27 C Isotropic = 69.6654 Anisotropy = 162.0904 XX= -2.4789 YX= -40.5792 ZX= 35.8537 XY= -39.9477 YY= 55.9046 ZY= -40.2057 XZ= 27.9235 YZ= -31.8691 ZZ= 155.5706 Eigenvalues: -23.9360 55.2066 177.7257 28 C Isotropic = 67.5918 Anisotropy = 164.9982 XX= 58.7590 YX= -26.6005 ZX= 21.8930 XY= -25.8175 YY= 2.0382 ZY= -68.5751 XZ= 20.5285 YZ= -69.0821 ZZ= 141.9780 Eigenvalues: -29.2846 54.4694 177.5905 29 C Isotropic = 69.0679 Anisotropy = 166.9282 XX= 18.6208 YX= 18.6256 ZX= 52.7488 XY= 18.1224 YY= 50.7349 ZY= -61.0067 XZ= 54.8830 YZ= -63.2399 ZZ= 137.8480 Eigenvalues: -26.7067 53.5571 180.3533 30 C Isotropic = 67.1673 Anisotropy = 165.5608 XX= -8.2904 YX= -41.3744 ZX= 33.0749 XY= -41.8267 YY= 58.6835 ZY= -40.2758 XZ= 33.4742 YZ= -39.5440 ZZ= 151.1088 Eigenvalues: -29.2485 53.2092 177.5412 31 C Isotropic = 67.4982 Anisotropy = 147.3353 XX= 61.1478 YX= -25.0095 ZX= 17.7307 XY= -22.8764 YY= 4.7768 ZY= -62.7175 XZ= 11.3350 YZ= -60.5204 ZZ= 136.5701 Eigenvalues: -23.0633 59.8362 165.7217 32 H Isotropic = 24.9012 Anisotropy = 8.2554 XX= 30.1073 YX= 0.0966 ZX= -1.2675 XY= -0.7023 YY= 23.1315 ZY= 0.9757 XZ= -1.7984 YZ= 1.2880 ZZ= 21.4648 Eigenvalues: 20.7255 23.5734 30.4048 33 H Isotropic = 24.9108 Anisotropy = 4.8113 XX= 26.0036 YX= -0.6533 ZX= -1.3101 XY= -0.7613 YY= 26.1958 ZY= 2.2781 XZ= -1.4661 YZ= 2.4076 ZZ= 22.5330 Eigenvalues: 21.1975 25.4165 28.1183 34 H Isotropic = 24.9868 Anisotropy = 4.1144 XX= 26.5304 YX= 1.3067 ZX= -0.6724 XY= 1.2198 YY= 26.2383 ZY= 1.6738 XZ= -0.6621 YZ= 1.5553 ZZ= 22.1917 Eigenvalues: 21.4050 25.8257 27.7297 35 H Isotropic = 24.9274 Anisotropy = 5.7027 XX= 27.7850 YX= -0.6222 ZX= -1.8390 XY= -0.6006 YY= 24.8841 ZY= 1.7040 XZ= -2.0653 YZ= 1.7335 ZZ= 22.1130 Eigenvalues: 20.9425 25.1104 28.7291 36 H Isotropic = 24.9731 Anisotropy = 9.9974 XX= 25.1637 YX= -3.2044 ZX= -1.7398 XY= -2.4280 YY= 28.2669 ZY= 3.9583 XZ= -2.2596 YZ= 3.3478 ZZ= 21.4888 Eigenvalues: 19.7774 23.5039 31.6381 37 H Isotropic = 26.1255 Anisotropy = 3.4993 XX= 27.6013 YX= 0.7781 ZX= 0.2917 XY= 1.3317 YY= 24.2286 ZY= -0.8125 XZ= -2.2625 YZ= 0.2161 ZZ= 26.5466 Eigenvalues: 23.9258 25.9924 28.4584 38 H Isotropic = 26.1645 Anisotropy = 4.7573 XX= 27.9218 YX= 0.3064 ZX= 0.4173 XY= -0.2893 YY= 24.2712 ZY= -0.6022 XZ= 3.7213 YZ= 0.1792 ZZ= 26.3003 Eigenvalues: 24.2205 24.9369 29.3360 39 H Isotropic = 29.0328 Anisotropy = 6.4954 XX= 30.7817 YX= -1.0819 ZX= -1.2599 XY= -2.9469 YY= 29.7405 ZY= 2.0686 XZ= -1.5135 YZ= 2.8068 ZZ= 26.5763 Eigenvalues: 25.2377 28.4977 33.3631 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22118 -19.16524 -19.16407 -10.33888 -10.33798 Alpha occ. eigenvalues -- -10.23327 -10.23257 -10.22765 -10.22011 -10.20700 Alpha occ. eigenvalues -- -10.20520 -10.20399 -10.20311 -10.19881 -10.19832 Alpha occ. eigenvalues -- -10.19740 -10.19727 -10.19704 -10.19645 -10.19588 Alpha occ. eigenvalues -- -10.19503 -10.19467 -10.19426 -1.14049 -1.07672 Alpha occ. eigenvalues -- -1.03768 -0.88412 -0.86531 -0.85105 -0.80365 Alpha occ. eigenvalues -- -0.79348 -0.75592 -0.75137 -0.74921 -0.72989 Alpha occ. eigenvalues -- -0.68641 -0.66599 -0.63576 -0.61379 -0.61318 Alpha occ. eigenvalues -- -0.59808 -0.59333 -0.57495 -0.53994 -0.52894 Alpha occ. eigenvalues -- -0.51422 -0.50357 -0.49414 -0.48872 -0.48053 Alpha occ. eigenvalues -- -0.46949 -0.46278 -0.45809 -0.45273 -0.44764 Alpha occ. eigenvalues -- -0.44121 -0.42933 -0.42565 -0.42264 -0.42044 Alpha occ. eigenvalues -- -0.41268 -0.40718 -0.39287 -0.38277 -0.37874 Alpha occ. eigenvalues -- -0.37040 -0.36453 -0.35141 -0.34955 -0.34850 Alpha occ. eigenvalues -- -0.34372 -0.33385 -0.33194 -0.30320 -0.28445 Alpha occ. eigenvalues -- -0.27105 -0.25817 -0.25500 -0.25156 -0.24689 Alpha virt. eigenvalues -- -0.03286 -0.01443 -0.01112 -0.00937 -0.00653 Alpha virt. eigenvalues -- -0.00129 0.00823 0.07559 0.08464 0.09408 Alpha virt. eigenvalues -- 0.09709 0.11438 0.11873 0.12520 0.13864 Alpha virt. eigenvalues -- 0.14267 0.14917 0.15120 0.15645 0.16017 Alpha virt. eigenvalues -- 0.16736 0.17056 0.17697 0.18703 0.18839 Alpha virt. eigenvalues -- 0.18936 0.20707 0.21309 0.22366 0.22838 Alpha virt. eigenvalues -- 0.23283 0.23650 0.26715 0.27302 0.29713 Alpha virt. eigenvalues -- 0.30128 0.30175 0.30506 0.31515 0.32613 Alpha virt. eigenvalues -- 0.33374 0.33687 0.33881 0.35018 0.36521 Alpha virt. eigenvalues -- 0.40032 0.43011 0.45534 0.46763 0.48043 Alpha virt. eigenvalues -- 0.48571 0.50428 0.51329 0.52338 0.52690 Alpha virt. eigenvalues -- 0.53651 0.53751 0.54138 0.54920 0.55449 Alpha virt. eigenvalues -- 0.55789 0.56400 0.57364 0.58105 0.58559 Alpha virt. eigenvalues -- 0.58930 0.59064 0.59216 0.59791 0.60145 Alpha virt. eigenvalues -- 0.60239 0.60547 0.60789 0.61094 0.61504 Alpha virt. eigenvalues -- 0.61696 0.62352 0.62514 0.63463 0.64587 Alpha virt. eigenvalues -- 0.65225 0.65887 0.66882 0.67763 0.68212 Alpha virt. eigenvalues -- 0.70034 0.71669 0.73458 0.74914 0.75457 Alpha virt. eigenvalues -- 0.78178 0.78534 0.79488 0.79900 0.81739 Alpha virt. eigenvalues -- 0.82282 0.82471 0.83037 0.83354 0.83617 Alpha virt. eigenvalues -- 0.84157 0.84611 0.84737 0.85344 0.85911 Alpha virt. eigenvalues -- 0.86785 0.87149 0.89066 0.89965 0.90380 Alpha virt. eigenvalues -- 0.90874 0.91396 0.92201 0.93238 0.93749 Alpha virt. eigenvalues -- 0.94344 0.95868 0.96589 0.97818 0.99238 Alpha virt. eigenvalues -- 0.99358 1.00082 1.02152 1.03591 1.03845 Alpha virt. eigenvalues -- 1.04721 1.05337 1.07262 1.08968 1.09825 Alpha virt. eigenvalues -- 1.10668 1.11528 1.12489 1.12918 1.14931 Alpha virt. eigenvalues -- 1.15325 1.16770 1.17419 1.18088 1.19684 Alpha virt. eigenvalues -- 1.21640 1.23671 1.27501 1.28584 1.29037 Alpha virt. eigenvalues -- 1.30763 1.34689 1.36092 1.37926 1.41097 Alpha virt. eigenvalues -- 1.41830 1.42094 1.42414 1.42903 1.44352 Alpha virt. eigenvalues -- 1.45297 1.45722 1.46637 1.47971 1.48188 Alpha virt. eigenvalues -- 1.48702 1.49132 1.50580 1.50807 1.51071 Alpha virt. eigenvalues -- 1.55566 1.56121 1.57873 1.64062 1.65329 Alpha virt. eigenvalues -- 1.66789 1.68357 1.69434 1.69745 1.71128 Alpha virt. eigenvalues -- 1.74320 1.75790 1.76080 1.77253 1.78769 Alpha virt. eigenvalues -- 1.79046 1.79799 1.80820 1.81781 1.82133 Alpha virt. eigenvalues -- 1.83806 1.84423 1.85997 1.86941 1.88348 Alpha virt. eigenvalues -- 1.88963 1.89337 1.89954 1.91646 1.92836 Alpha virt. eigenvalues -- 1.93646 1.95816 1.96566 1.97399 1.98314 Alpha virt. eigenvalues -- 1.98397 1.99725 2.02415 2.04203 2.04514 Alpha virt. eigenvalues -- 2.04948 2.06963 2.08858 2.10426 2.11744 Alpha 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0.006309 32 H 0.355223 0.588772 -0.005389 -0.000172 0.000017 -0.000163 33 H -0.038841 -0.005389 0.590395 -0.005465 -0.000185 0.000017 34 H 0.004686 -0.000172 -0.005465 0.593323 -0.005487 -0.000173 35 H 0.000822 0.000017 -0.000185 -0.005487 0.593274 -0.005161 36 H 0.006309 -0.000163 0.000017 -0.000173 -0.005161 0.597194 37 H 0.000637 0.000014 0.000000 0.000000 0.000001 0.000209 38 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000036 39 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000012 37 38 39 1 C 0.005400 -0.058103 0.358837 2 C -0.000071 0.000238 -0.034592 3 C -0.000020 0.000161 0.005903 4 C 0.000000 -0.000117 -0.000172 5 C 0.000000 -0.000015 0.000004 6 C 0.000000 -0.000041 0.000133 7 C 0.000001 0.000991 -0.007197 8 H 0.000000 0.000011 0.007347 9 H 0.000000 0.000000 -0.000010 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000003 0.000003 12 H 0.000015 0.000596 0.000197 13 C -0.034777 0.364020 -0.045134 14 C 0.361667 -0.034813 -0.000858 15 C -0.054791 0.005386 0.000526 16 C 0.005433 -0.000095 -0.003462 17 C 0.000117 0.005046 -0.050429 18 H -0.000007 -0.000054 0.005430 19 C 0.000005 -0.000066 -0.003475 20 O 0.000001 -0.000001 0.003246 21 C -0.000061 0.000026 0.003944 22 O -0.000009 0.000001 -0.000195 23 O 0.000000 0.000000 -0.000450 24 H -0.000144 0.000014 -0.000091 25 H -0.002331 -0.000145 0.000132 26 C 0.001117 -0.000030 -0.000031 27 C -0.000049 -0.000044 0.000001 28 C -0.000099 0.000000 0.000000 29 C -0.000007 0.000000 0.000000 30 C -0.000020 0.000000 0.000000 31 C 0.000637 0.000002 0.000001 32 H 0.000014 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 35 H 0.000001 0.000000 0.000000 36 H 0.000209 0.000036 0.000012 37 H 0.581938 -0.008519 -0.000166 38 H -0.008519 0.579197 0.000100 39 H -0.000166 0.000100 0.594837 Mulliken charges: 1 1 C -0.221343 2 C 0.165307 3 C -0.182490 4 C -0.129817 5 C -0.126896 6 C -0.127965 7 C -0.175927 8 H 0.136177 9 H 0.136394 10 H 0.133231 11 H 0.132293 12 H 0.131165 13 C -0.120183 14 C -0.113995 15 C -0.217862 16 C -0.231861 17 C -0.214349 18 H 0.186001 19 C 0.618008 20 O -0.453592 21 C 0.627729 22 O -0.431495 23 O -0.422073 24 H 0.203600 25 H 0.185838 26 C 0.139149 27 C -0.181086 28 C -0.128980 29 C -0.128235 30 C -0.126584 31 C -0.191506 32 H 0.140523 33 H 0.135677 34 H 0.133678 35 H 0.133288 36 H 0.131836 37 H 0.144519 38 H 0.146218 39 H 0.165610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055732 2 C 0.165307 3 C -0.051325 4 C 0.002475 5 C 0.006335 6 C 0.008428 7 C -0.039749 13 C 0.026035 14 C 0.030524 15 C -0.032024 16 C -0.028261 17 C -0.028349 19 C 0.618008 20 O -0.453592 21 C 0.627729 22 O -0.431495 23 O -0.422073 26 C 0.139149 27 C -0.049250 28 C 0.004308 29 C 0.005443 30 C 0.009093 31 C -0.050984 Electronic spatial extent (au): = 7679.7969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9869 Y= -4.2217 Z= 0.5855 Tot= 4.3749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.6787 YY= -140.2733 ZZ= -134.5598 XY= 1.2751 XZ= -7.0731 YZ= 3.5884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1585 YY= -8.4360 ZZ= -2.7226 XY= 1.2751 XZ= -7.0731 YZ= 3.5884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2056 YYY= -55.0750 ZZZ= 4.9316 XYY= -9.7198 XXY= -11.7964 XXZ= -13.1829 XZZ= 12.9415 YZZ= 2.9246 YYZ= -14.6508 XYZ= -13.9071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6451.9528 YYYY= -2593.8298 ZZZZ= -727.8374 XXXY= 33.5277 XXXZ= -42.6974 YYYX= -22.7484 YYYZ= 17.3878 ZZZX= 9.9018 ZZZY= -15.1355 XXYY= -1552.6775 XXZZ= -1396.6678 YYZZ= -548.3188 XXYZ= 105.6485 YYXZ= -50.8424 ZZXY= 2.3234 N-N= 1.814653673947D+03 E-N=-5.946795462423D+03 KE= 9.880968065757D+02 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C20H16O3\BESSELMAN\12-May-2018 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C20H16O3 exo D-A product\ \0,1\C\C,1,1.52387157\C,2,1.401817131,1,120.7206677\C,3,1.394613593,2, 120.7477073,1,-179.3478969,0\C,4,1.396361064,3,120.1046063,2,-0.036491 55,0\C,5,1.395157391,4,119.6078763,3,0.04741974,0\C,6,1.395558208,5,12 0.145171,4,-0.04802882,0\H,7,1.087098807,6,119.6478493,5,179.6566021,0 \H,6,1.086569702,7,119.6742647,2,-179.9593264,0\H,5,1.086609286,6,120. 2116823,7,179.8824788,0\H,4,1.086864237,5,120.1356015,6,179.8278949,0\ H,3,1.087813295,4,119.7064976,5,179.4158676,0\C,1,1.512691048,2,112.70 49606,3,-44.94596674,0\C,13,1.334653399,1,125.2192122,2,146.9154976,0\ C,14,1.507840219,13,125.552089,1,-0.94617084,0\C,15,1.548837093,14,112 .2320515,13,-1.24533945,0\C,1,1.567780799,2,111.1643727,3,80.31791874, 0\H,17,1.091526127,1,109.158465,2,-37.65941668,0\C,17,1.520702041,1,10 8.6114417,2,82.42155266,0\O,19,1.400699741,17,108.3528498,1,95.1074894 6,0\C,16,1.523707565,15,114.6367871,14,102.1742696,0\O,21,1.197644911, 16,129.7435222,15,26.76655697,0\O,19,1.19559606,17,130.4037909,1,-81.9 6640155,0\H,16,1.098931554,15,108.215546,14,-142.0097527,0\H,15,1.0990 99306,14,107.672406,13,115.0369316,0\C,15,1.528979702,14,112.0952487,1 3,-127.9772056,0\C,26,1.400897805,15,121.526939,14,42.48164129,0\C,27, 1.395755796,26,120.7069766,15,178.077265,0\C,28,1.395902519,27,120.194 3696,26,0.12588233,0\C,29,1.395913461,28,119.5758293,27,0.04275218,0\C ,26,1.401054027,15,119.8422615,14,-139.1993933,0\H,31,1.087940106,26,1 19.4013401,15,1.83357821,0\H,30,1.086799029,31,119.7455289,26,-179.814 8794,0\H,29,1.086617423,30,120.2176951,31,-179.8183756,0\H,28,1.086930 692,29,120.08667,30,-179.7048191,0\H,27,1.087088391,26,119.4926186,15, -2.61622401,0\H,14,1.088417052,13,119.1566024,1,178.3665868,0\H,13,1.0 88143446,1,115.3735719,2,-35.55892637,0\H,1,1.101257621,2,106.9287471, 3,-162.3415955,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-997.4382585\R MSD=9.083e-09\Dipole=1.5617851,0.5494249,0.4706776\Quadrupole=-1.51914 71,-1.5451658,3.0643129,-6.6362299,-5.0850749,3.8547839\PG=C01 [X(C20H 16O3)]\\@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 22 minutes 39.3 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Sat May 12 06:20:32 2018.