Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485130/Gau-26127.inp" -scrdir="/scratch/webmo-13362/485130/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26128. 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 2-Jun-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------------------------------------- C19H16O2 Wittig product from 9-anthraldehyde -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 11 B15 12 A14 13 D13 0 H 16 B16 11 A15 12 D14 0 H 15 B17 16 A16 11 D15 0 H 14 B18 15 A17 16 D16 0 H 13 B19 12 A18 11 D17 0 C 12 B20 13 A19 14 D18 0 C 21 B21 12 A20 13 D19 0 C 22 B22 21 A21 12 D20 0 C 23 B23 22 A22 21 D21 0 C 24 B24 23 A23 22 D22 0 C 25 B25 24 A24 23 D23 0 C 22 B26 21 A25 12 D24 0 H 27 B27 22 A26 21 D25 0 H 26 B28 25 A27 24 D26 0 H 25 B29 24 A28 23 D27 0 H 24 B30 23 A29 22 D28 0 H 21 B31 12 A30 13 D29 0 H 9 B32 10 A31 11 D30 0 H 8 B33 9 A32 10 D31 0 O 7 B34 8 A33 9 D32 0 H 1 B35 2 A34 3 D33 0 H 1 B36 2 A35 3 D34 0 Variables: B1 1.51732 B2 1.09551 B3 1.09479 B4 1.09476 B5 1.44394 B6 1.355 B7 1.47961 B8 1.3452 B9 1.47152 B10 1.42251 B11 1.4465 B12 1.43024 B13 1.36807 B14 1.42284 B15 1.43218 B16 1.08273 B17 1.08669 B18 1.08645 B19 1.0874 B20 1.39722 B21 1.39761 B22 1.44312 B23 1.4316 B24 1.37175 B25 1.42266 B26 1.42948 B27 1.08741 B28 1.08643 B29 1.08659 B30 1.08426 B31 1.08814 B32 1.08924 B33 1.08498 B34 1.21742 B35 1.0951 B36 1.09505 A1 109.85952 A2 110.94424 A3 110.93792 A4 107.52799 A5 115.76954 A6 110.66637 A7 120.02589 A8 127.39717 A9 122.14403 A10 119.33009 A11 119.47515 A12 121.16654 A13 119.66955 A14 117.1402 A15 119.02229 A16 119.61224 A17 119.83147 A18 118.10706 A19 120.81509 A20 121.79251 A21 119.34618 A22 117.41852 A23 121.40823 A24 120.83312 A25 121.19267 A26 118.20058 A27 119.76387 A28 119.67765 A29 119.50806 A30 119.07486 A31 116.96694 A32 122.82872 A33 125.8548 A34 112.06983 A35 112.0967 D1 119.77121 D2 -119.77896 D3 179.96225 D4 179.83465 D5 179.6116 D6 -178.69969 D7 178.67183 D8 47.58375 D9 -178.68245 D10 179.08405 D11 1.52726 D12 0.97992 D13 -3.27555 D14 -175.85135 D15 -179.52938 D16 179.48475 D17 -179.06845 D18 -177.82631 D19 178.95985 D20 1.38866 D21 177.90572 D22 1.73759 D23 -0.9168 D24 -179.3167 D25 0.84113 D26 -179.774 D27 179.61516 D28 -177.39886 D29 -0.6319 D30 -134.87166 D31 0.65893 D32 1.04832 D33 60.40913 D34 -60.45342 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 1.517318 3 1 0 1.030355 0.000000 1.889478 4 1 0 -0.507690 0.887511 1.908663 5 1 0 -0.507816 -0.887452 1.908538 6 8 0 -1.376896 -0.000907 -0.434873 7 6 0 -1.571134 0.002486 -1.775872 8 6 0 -3.016043 -0.008230 -2.094253 9 6 0 -3.422657 -0.033236 -3.376279 10 6 0 -4.806753 -0.074162 -3.874235 11 6 0 -5.816331 0.795385 -3.376077 12 6 0 -7.164236 0.683329 -3.888875 13 6 0 -8.186008 1.542722 -3.376031 14 6 0 -7.905132 2.490744 -2.430524 15 6 0 -6.570864 2.642864 -1.960341 16 6 0 -5.566068 1.829066 -2.416901 17 1 0 -4.554361 1.984293 -2.063830 18 1 0 -6.344082 3.422400 -1.237993 19 1 0 -8.689313 3.139704 -2.050667 20 1 0 -9.194605 1.428985 -3.766213 21 6 0 -7.449857 -0.251881 -4.886881 22 6 0 -6.462809 -1.086871 -5.417775 23 6 0 -5.116545 -1.005670 -4.904376 24 6 0 -4.148908 -1.911423 -5.445462 25 6 0 -4.477078 -2.798245 -6.439215 26 6 0 -5.802162 -2.859636 -6.953372 27 6 0 -6.766322 -2.029289 -6.448859 28 1 0 -7.786749 -2.071610 -6.822216 29 1 0 -6.043811 -3.571227 -7.737955 30 1 0 -3.718661 -3.468904 -6.833805 31 1 0 -3.137635 -1.908777 -5.054387 32 1 0 -8.467265 -0.327274 -5.265360 33 1 0 -2.628601 -0.063146 -4.121280 34 1 0 -3.706667 -0.026736 -1.257670 35 8 0 -0.662455 0.008648 -2.586038 36 1 0 0.501139 -0.882491 -0.411467 37 1 0 0.500342 0.882677 -0.411928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517318 0.000000 3 H 2.152152 1.095506 0.000000 4 H 2.165276 1.094795 1.775845 0.000000 5 H 2.165171 1.094761 1.775923 1.774963 0.000000 6 O 1.443938 2.388911 3.346262 2.652728 2.651950 7 C 2.371116 3.648776 4.494724 3.935731 3.936688 8 C 3.671850 4.705320 5.678338 4.808068 4.804849 9 C 4.807800 5.971849 6.896275 6.105359 6.095512 10 C 6.174145 7.223518 8.203518 7.269708 7.251397 11 C 6.772019 7.642490 8.673858 7.491237 7.677202 12 C 8.180255 9.001119 10.050255 8.829651 8.965784 13 C 8.988231 9.661034 10.725993 9.344188 9.632603 14 C 8.637266 9.180435 10.232749 8.724738 9.217373 15 C 7.348736 7.890190 8.921007 7.403548 8.011985 16 C 6.337823 7.057243 8.087223 6.721920 7.188519 17 H 5.379500 6.124071 7.124263 5.775740 6.356191 18 H 7.313879 7.716990 8.710696 7.098632 7.908065 19 H 9.463992 9.904162 10.947805 9.364167 9.941337 20 H 10.038282 10.700395 11.771943 10.390375 10.631509 21 C 8.913216 9.827389 10.858015 9.781171 9.735173 22 C 8.503028 9.541735 10.522583 9.645637 9.443335 23 C 7.158443 8.272156 9.216952 8.440567 8.226188 24 C 7.107745 8.327502 9.180395 8.670389 8.269667 25 C 8.326938 9.548865 10.369625 9.951276 9.438811 26 C 9.496946 10.658105 11.535025 10.982176 10.509665 27 C 9.564983 10.647117 11.594570 10.840957 10.503274 28 H 10.557824 11.596243 12.566881 11.746035 11.428524 29 H 10.447835 11.616428 12.469361 11.982746 11.441360 30 H 8.518370 9.777678 10.520557 10.281995 9.664470 31 H 6.247801 7.528313 8.320627 7.951094 7.512748 32 H 9.976257 10.853866 11.895529 10.784115 10.729932 33 H 4.888607 6.221521 7.037127 6.462370 6.444836 34 H 3.914311 4.630406 5.687234 4.592926 4.582396 35 O 2.669554 4.156496 4.784969 4.582433 4.585643 36 H 1.095096 2.179483 2.520558 3.087660 2.529909 37 H 1.095055 2.179782 2.521210 2.530078 3.087766 6 7 8 9 10 6 O 0.000000 7 C 1.354997 0.000000 8 C 2.332466 1.479609 0.000000 9 C 3.583022 2.447594 1.345195 0.000000 10 C 4.857828 3.857231 2.525732 1.471515 0.000000 11 C 5.384547 4.605545 3.182842 2.533040 1.422505 12 C 6.774335 6.017567 4.572354 3.843909 2.476234 13 C 7.576094 6.977778 5.547697 5.017286 3.779138 14 C 7.266968 6.836632 5.501013 5.230441 4.273523 15 C 6.024440 5.657112 4.436551 4.367791 3.762619 16 C 4.982609 4.439235 3.159491 2.997129 2.514489 17 H 4.085438 3.593066 2.517438 2.659643 2.752908 18 H 6.085801 5.896283 4.855743 5.004839 4.641023 19 H 8.120694 7.783709 6.488249 6.289870 5.359908 20 H 8.617365 8.007100 6.560157 5.967036 4.639435 21 C 7.534203 6.656010 5.245650 4.306747 2.836025 22 C 7.202440 6.195050 4.908102 3.810562 2.480044 23 C 5.913627 4.834652 3.647436 2.479913 1.422980 24 C 6.036566 4.875845 4.016980 2.887308 2.505403 25 C 7.313573 6.167283 5.366330 4.258950 3.756120 26 C 8.381297 7.273228 6.285221 5.142585 4.269753 27 C 8.326360 7.277011 6.091951 4.960350 3.780360 28 H 9.282897 8.270510 7.026436 5.922394 4.643357 29 H 9.373488 8.265755 7.328963 6.197746 5.356129 30 H 7.645730 6.499624 5.910439 4.883228 4.633279 31 H 5.299064 4.105547 3.519838 2.532773 2.746730 32 H 8.585654 7.735754 6.314549 5.394734 3.924111 33 H 3.893615 2.573613 2.064453 1.089241 2.192145 34 H 2.470930 2.197701 1.084977 2.137570 2.838811 35 O 2.266722 1.217417 2.404478 2.871401 4.340681 36 H 2.074789 2.634217 3.995831 4.990742 6.388886 37 H 2.074915 2.631747 3.998612 5.001619 6.408461 11 12 13 14 15 11 C 0.000000 12 C 1.446501 0.000000 13 C 2.484730 1.430239 0.000000 14 C 2.851562 2.437717 1.368072 0.000000 15 C 2.446795 2.812670 2.413127 1.422844 0.000000 16 C 1.432182 2.456331 2.804641 2.430890 1.371251 17 H 2.174411 3.440166 3.886607 3.408610 2.123843 18 H 3.427992 3.899017 3.390735 2.174164 1.086689 19 H 3.937838 3.426172 2.135477 1.086453 2.177805 20 H 3.459247 2.166436 1.087403 2.138723 3.408620 21 C 2.459208 1.397216 2.458696 3.709846 4.209134 22 C 2.851202 2.441955 3.748719 4.878862 5.086890 23 C 2.463574 2.842006 4.272206 5.110878 4.908583 24 C 3.793344 4.271756 5.701915 6.525193 6.225228 25 C 4.908216 5.083936 6.479448 7.469576 7.351865 26 C 5.114334 4.878420 6.153116 7.314725 7.469856 27 C 4.280567 3.751019 4.921081 6.154234 6.481821 28 H 4.896742 4.072063 5.009889 6.333723 6.880586 29 H 6.176166 5.845683 7.054634 8.269270 8.501384 30 H 5.877096 6.147001 7.551806 8.510747 8.321022 31 H 4.159883 4.928584 6.341592 6.997819 6.486726 32 H 3.443429 2.148002 2.673116 4.036522 4.831273 33 H 3.384380 4.602524 5.832580 6.101049 5.247246 34 H 3.100679 4.402524 5.197609 5.033925 3.977956 35 O 5.273097 6.665263 7.718893 7.657764 6.499221 36 H 7.177367 8.561666 9.494041 9.280124 8.052351 37 H 6.978120 8.418709 9.201861 8.792759 7.449684 16 17 18 19 20 16 C 0.000000 17 H 1.082731 0.000000 18 H 2.129283 2.439930 0.000000 19 H 3.406841 4.293364 2.498092 0.000000 20 H 3.891913 4.973765 4.300125 2.474870 0.000000 21 C 3.738957 4.621038 5.295041 4.591646 2.669335 22 C 4.279261 4.931853 6.149650 5.844543 4.064467 23 C 3.798069 4.162287 5.878521 6.171909 4.884007 24 C 5.017148 5.174595 7.139415 7.593010 6.279909 25 C 6.227111 6.482487 8.320747 8.500678 6.875279 26 C 6.528340 6.994875 8.510182 8.268267 6.329211 27 C 5.708256 6.342719 7.553298 7.054111 5.005277 28 H 6.289156 7.038531 7.965486 7.123208 4.855448 29 H 7.596381 8.079478 9.552512 9.185887 7.120699 30 H 7.140758 7.293038 9.257213 9.552983 7.961494 31 H 5.179294 5.109456 7.298467 8.082737 7.034694 32 H 4.602223 5.559132 5.898104 4.733233 2.420931 33 H 3.887684 3.483341 5.853817 7.160861 6.742769 34 H 2.871443 2.326525 4.341991 5.956673 6.207203 35 O 5.233349 4.395771 6.764008 8.632530 8.729704 36 H 6.941563 6.042088 8.128485 10.165108 10.516876 37 H 6.458862 5.430687 7.347021 9.603614 10.273348 21 22 23 24 25 21 C 0.000000 22 C 1.397613 0.000000 23 C 2.452111 1.443121 0.000000 24 C 3.736624 2.456581 1.431602 0.000000 25 C 4.210834 2.813409 2.444989 1.371748 0.000000 26 C 3.712905 2.436638 2.847041 2.430257 1.422665 27 C 2.462960 1.429477 2.480924 2.805629 2.414959 28 H 2.677766 2.166790 3.456056 3.892942 3.410075 29 H 4.596047 3.425028 3.933328 3.406043 2.176897 30 H 5.297317 3.899944 3.426995 2.130341 1.086591 31 H 4.622621 3.444468 2.180410 1.084260 2.122029 32 H 1.088140 2.148968 3.437711 4.603279 4.837895 33 H 4.885313 4.174933 2.773348 2.735127 4.033665 34 H 5.218556 5.101635 4.030451 4.613591 5.926483 35 O 7.171511 6.546984 5.122738 4.900850 6.105486 36 H 9.145782 8.579129 7.194427 6.929844 8.049006 37 H 9.193372 8.799040 7.436220 7.399932 8.640144 26 27 28 29 30 26 C 0.000000 27 C 1.368800 0.000000 28 H 2.139339 1.087409 0.000000 29 H 1.086429 2.135735 2.474927 0.000000 30 H 2.174047 3.392478 4.301384 2.496854 0.000000 31 H 3.407342 3.889273 4.976544 4.290820 2.436783 32 H 4.045369 2.681554 2.435079 4.744480 5.905853 33 H 5.090441 5.138490 6.159178 6.086923 4.488341 34 H 6.697569 6.349815 7.196718 7.747241 6.553010 35 O 7.329205 7.505448 8.545656 8.265394 6.283095 36 H 9.297162 9.517417 10.545178 10.185435 8.108185 37 H 9.824304 9.885772 10.885563 10.785818 8.830444 31 32 33 34 35 31 H 0.000000 32 H 5.563328 0.000000 33 H 2.129826 5.955559 0.000000 34 H 4.275621 6.230184 3.060035 0.000000 35 O 3.986951 8.258733 2.495566 3.321602 0.000000 36 H 5.987541 10.212776 4.922327 4.376529 2.622373 37 H 6.525299 10.268289 4.944104 4.386484 2.615871 36 37 36 H 0.000000 37 H 1.765168 0.000000 Stoichiometry C19H16O2 Framework group C1[X(C19H16O2)] Deg. of freedom 105 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 5.445885 -0.508471 0.106477 2 6 0 6.398831 0.262798 1.000509 3 1 0 7.428158 -0.064320 0.817169 4 1 0 6.338347 1.337715 0.801838 5 1 0 6.166679 0.094558 2.057061 6 8 0 4.109500 -0.040221 0.388922 7 6 0 3.117637 -0.622159 -0.327718 8 6 0 1.800950 -0.067485 0.056880 9 6 0 0.679394 -0.532920 -0.521940 10 6 0 -0.706036 -0.121156 -0.245550 11 6 0 -1.088707 1.246960 -0.172461 12 6 0 -2.462386 1.583226 0.131344 13 6 0 -2.846230 2.957806 0.225032 14 6 0 -1.943933 3.961656 0.001948 15 6 0 -0.603677 3.638621 -0.349971 16 6 0 -0.193187 2.333091 -0.436106 17 1 0 0.824750 2.114333 -0.733183 18 1 0 0.100418 4.438137 -0.564253 19 1 0 -2.248173 5.002201 0.073253 20 1 0 -3.881064 3.185201 0.469685 21 6 0 -3.400081 0.564042 0.316288 22 6 0 -3.052028 -0.785222 0.208276 23 6 0 -1.682220 -1.141971 -0.072714 24 6 0 -1.362393 -2.536250 -0.129103 25 6 0 -2.325596 -3.498062 0.040753 26 6 0 -3.677612 -3.138436 0.299011 27 6 0 -4.025009 -1.817303 0.385818 28 1 0 -5.051511 -1.525409 0.594503 29 1 0 -4.425709 -3.914550 0.434382 30 1 0 -2.052599 -4.548383 -0.013819 31 1 0 -0.335665 -2.842339 -0.295712 32 1 0 -4.430664 0.828657 0.544163 33 1 0 0.821743 -1.330447 -1.250043 34 1 0 1.791306 0.690856 0.832767 35 8 0 3.311051 -1.484981 -1.164518 36 1 0 5.489157 -1.586818 0.292301 37 1 0 5.658799 -0.350357 -0.955979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4216307 0.1820679 0.1312657 Standard basis: 6-31G(d) (6D, 7F) There are 347 symmetry adapted cartesian basis functions of A symmetry. There are 347 symmetry adapted basis functions of A symmetry. 347 basis functions, 652 primitive gaussians, 347 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1485.2618991321 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 347 RedAO= T EigKep= 1.91D-04 NBF= 347 NBsUse= 347 1.00D-06 EigRej= -1.00D+00 NBFU= 347 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -884.122409088 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 347 NBasis= 347 NAE= 73 NBE= 73 NFC= 0 NFV= 0 NROrb= 347 NOA= 73 NOB= 73 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.10871034D+02 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= 37 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= 6.67D-13 3.33D-08 XBig12= 1.05D+02 3.13D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.67D-13 3.33D-08 XBig12= 3.56D-01 2.41D-01. 3 vectors produced by pass 2 Test12= 6.67D-13 3.33D-08 XBig12= 1.08D-03 1.13D-02. 3 vectors produced by pass 3 Test12= 6.67D-13 3.33D-08 XBig12= 2.94D-06 5.49D-04. 3 vectors produced by pass 4 Test12= 6.67D-13 3.33D-08 XBig12= 8.94D-09 2.20D-05. 3 vectors produced by pass 5 Test12= 6.67D-13 3.33D-08 XBig12= 1.90D-11 1.35D-06. 2 vectors produced by pass 6 Test12= 6.67D-13 3.33D-08 XBig12= 6.69D-14 7.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 129.8601 Anisotropy = 53.5324 XX= 160.4227 YX= -17.4559 ZX= -10.4928 XY= -10.2348 YY= 116.4667 ZY= 5.1269 XZ= -2.8852 YZ= 4.1485 ZZ= 112.6909 Eigenvalues: 109.4040 114.6280 165.5484 2 C Isotropic = 175.1011 Anisotropy = 19.4868 XX= 182.2201 YX= 1.2609 ZX= 3.8272 XY= 5.5599 YY= 171.2330 ZY= 8.7714 XZ= 8.5062 YZ= 8.1742 ZZ= 171.8501 Eigenvalues: 162.8631 174.3479 188.0923 3 H Isotropic = 31.1452 Anisotropy = 9.2518 XX= 37.1676 YX= -1.3243 ZX= -0.0230 XY= -0.9139 YY= 28.3760 ZY= 0.7558 XZ= 0.6471 YZ= 0.6797 ZZ= 27.8919 Eigenvalues: 27.2904 28.8320 37.3130 4 H Isotropic = 30.7598 Anisotropy = 7.7034 XX= 29.3411 YX= 1.7492 ZX= 0.9696 XY= 1.2767 YY= 35.5461 ZY= -0.5874 XZ= 0.9384 YZ= 0.2017 ZZ= 27.3923 Eigenvalues: 26.9325 29.4515 35.8954 5 H Isotropic = 30.7909 Anisotropy = 7.2235 XX= 29.2275 YX= 0.8931 ZX= 0.8774 XY= 0.3718 YY= 27.6555 ZY= 0.1316 XZ= 0.8362 YZ= -0.5402 ZZ= 35.4896 Eigenvalues: 27.4035 29.3626 35.6065 6 O Isotropic = 129.2135 Anisotropy = 152.9296 XX= 124.3645 YX= 51.8183 ZX= 43.1633 XY= 136.6240 YY= 119.4244 ZY= -48.1743 XZ= 129.2676 YZ= -58.9077 ZZ= 143.8515 Eigenvalues: -29.2263 185.7002 231.1665 7 C Isotropic = 32.0675 Anisotropy = 76.4504 XX= -44.2536 YX= 3.0320 ZX= -14.8212 XY= -18.1251 YY= 73.1775 ZY= -13.6287 XZ= -34.6343 YZ= -9.6064 ZZ= 67.2787 Eigenvalues: -50.2714 63.4395 83.0344 8 C Isotropic = 69.1062 Anisotropy = 111.5132 XX= 52.2911 YX= 36.6043 ZX= 27.8017 XY= 35.1614 YY= 80.0681 ZY= -63.2695 XZ= 24.0118 YZ= -66.8676 ZZ= 74.9593 Eigenvalues: -15.6694 79.5396 143.4483 9 C Isotropic = 51.8202 Anisotropy = 164.6660 XX= 25.3401 YX= 40.2753 ZX= 20.9004 XY= 35.1152 YY= 55.5681 ZY= -96.2625 XZ= 19.7437 YZ= -94.2228 ZZ= 74.5524 Eigenvalues: -52.8960 46.7590 161.5975 10 C Isotropic = 64.5885 Anisotropy = 144.3070 XX= 9.2926 YX= 6.0124 ZX= 27.0478 XY= 6.6822 YY= 29.9394 ZY= -4.0517 XZ= 33.7621 YZ= -7.5672 ZZ= 154.5336 Eigenvalues: 1.2823 31.6901 160.7932 11 C Isotropic = 66.0824 Anisotropy = 192.0637 XX= 8.2702 YX= 0.8081 ZX= 42.7611 XY= 5.1842 YY= 5.8666 ZY= 5.5254 XZ= 43.4621 YZ= -10.1899 ZZ= 184.1103 Eigenvalues: -3.0625 7.1847 194.1248 12 C Isotropic = 64.9713 Anisotropy = 195.7494 XX= 7.1536 YX= 10.6318 ZX= 41.3231 XY= 7.6533 YY= 1.2170 ZY= -3.9635 XZ= 40.6806 YZ= 0.5143 ZZ= 186.5434 Eigenvalues: -9.6981 9.1411 195.4709 13 C Isotropic = 66.2263 Anisotropy = 141.4511 XX= 0.7953 YX= 30.4683 ZX= 38.4811 XY= 35.5596 YY= 46.0822 ZY= -7.8916 XZ= 36.1446 YZ= -5.5114 ZZ= 151.8013 Eigenvalues: -24.0826 62.2344 160.5270 14 C Isotropic = 70.5848 Anisotropy = 160.5106 XX= 49.3287 YX= 35.7249 ZX= 32.4585 XY= 31.8869 YY= -6.8161 ZY= -7.2343 XZ= 32.7080 YZ= -2.7928 ZZ= 169.2418 Eigenvalues: -24.5087 58.6712 177.5919 15 C Isotropic = 69.1707 Anisotropy = 160.9449 XX= 19.6395 YX= -37.4445 ZX= 44.0206 XY= -39.1685 YY= 26.9298 ZY= 13.1467 XZ= 54.2724 YZ= 19.1677 ZZ= 160.9428 Eigenvalues: -27.3644 58.4092 176.4673 16 C Isotropic = 69.1503 Anisotropy = 158.1194 XX= -7.4528 YX= -5.3711 ZX= 51.5820 XY= -1.9015 YY= 55.0036 ZY= 3.4081 XZ= 51.2629 YZ= -9.4025 ZZ= 159.9000 Eigenvalues: -22.0840 54.9716 174.5632 17 H Isotropic = 23.8129 Anisotropy = 11.1992 XX= 23.7721 YX= -1.6046 ZX= -0.3922 XY= -1.5891 YY= 30.9072 ZY= -0.6051 XZ= -0.6177 YZ= -0.9756 ZZ= 16.7595 Eigenvalues: 16.6648 23.4949 31.2791 18 H Isotropic = 24.7007 Anisotropy = 6.3493 XX= 26.1833 YX= -1.7975 ZX= -1.2774 XY= -1.5282 YY= 27.8290 ZY= 0.2833 XZ= -1.2765 YZ= -0.0179 ZZ= 20.0899 Eigenvalues: 19.8280 25.3406 28.9336 19 H Isotropic = 24.7543 Anisotropy = 5.1094 XX= 27.2282 YX= 1.2329 ZX= -1.5822 XY= 0.7326 YY= 26.4451 ZY= -0.1685 XZ= -1.5996 YZ= -0.1104 ZZ= 20.5895 Eigenvalues: 20.2268 25.8754 28.1605 20 H Isotropic = 24.3305 Anisotropy = 7.4065 XX= 24.9965 YX= 1.0736 ZX= -1.3268 XY= 1.2051 YY= 28.9418 ZY= -0.2133 XZ= -1.2082 YZ= -0.0521 ZZ= 19.0532 Eigenvalues: 18.7932 24.9301 29.2682 21 C Isotropic = 65.0305 Anisotropy = 126.8488 XX= -1.4132 YX= 15.8983 ZX= 33.0721 XY= 14.9240 YY= 53.2968 ZY= -5.4165 XZ= 29.0412 YZ= -1.6629 ZZ= 143.2079 Eigenvalues: -11.6483 57.1434 149.5964 22 C Isotropic = 65.8083 Anisotropy = 195.6565 XX= 0.7898 YX= -4.0406 ZX= 40.1326 XY= -3.0485 YY= 8.9718 ZY= -3.3793 XZ= 41.6857 YZ= 0.9703 ZZ= 187.6634 Eigenvalues: -8.3727 9.5517 196.2460 23 C Isotropic = 65.3786 Anisotropy = 189.4048 XX= 8.0943 YX= 1.9387 ZX= 37.4269 XY= 5.8808 YY= 3.1141 ZY= -0.1286 XZ= 32.8058 YZ= 0.1283 ZZ= 184.9273 Eigenvalues: -1.6933 6.1806 191.6485 24 C Isotropic = 70.3269 Anisotropy = 156.1240 XX= 2.2244 YX= 40.0258 ZX= 28.7077 XY= 33.7122 YY= 39.6836 ZY= -5.9432 XZ= 29.4231 YZ= 8.2724 ZZ= 169.0729 Eigenvalues: -23.4810 60.0522 174.4096 25 C Isotropic = 69.3892 Anisotropy = 160.7264 XX= 49.4235 YX= 27.6377 ZX= 24.0480 XY= 30.9320 YY= -12.4223 ZY= -6.3405 XZ= 27.8817 YZ= -12.7773 ZZ= 171.1663 Eigenvalues: -25.8675 57.4949 176.5401 26 C Isotropic = 70.5281 Anisotropy = 160.8357 XX= 8.9176 YX= -40.5194 ZX= 32.1416 XY= -37.3714 YY= 31.1900 ZY= 5.6213 XZ= 32.8252 YZ= 5.6110 ZZ= 171.4765 Eigenvalues: -24.8894 58.7218 177.7518 27 C Isotropic = 66.2970 Anisotropy = 142.5369 XX= -16.7694 YX= 5.3445 ZX= 35.3426 XY= 0.4759 YY= 61.6685 ZY= -1.4057 XZ= 36.8405 YZ= -2.2482 ZZ= 153.9920 Eigenvalues: -24.2046 61.7741 161.3216 28 H Isotropic = 24.3380 Anisotropy = 7.4390 XX= 24.9046 YX= 1.0137 ZX= -1.2102 XY= 0.8816 YY= 29.0874 ZY= -0.0211 XZ= -1.1244 YZ= 0.0536 ZZ= 19.0221 Eigenvalues: 18.7952 24.9215 29.2973 29 H Isotropic = 24.7286 Anisotropy = 5.1702 XX= 26.2262 YX= -1.2167 ZX= -1.2007 XY= -0.7647 YY= 27.5478 ZY= 0.2631 XZ= -1.2166 YZ= 0.3746 ZZ= 20.4120 Eigenvalues: 20.1688 25.8417 28.1754 30 H Isotropic = 24.6492 Anisotropy = 6.1736 XX= 27.6667 YX= 1.4809 ZX= -1.5096 XY= 1.3543 YY= 26.2310 ZY= -0.0813 XZ= -1.4396 YZ= -0.4672 ZZ= 20.0498 Eigenvalues: 19.7743 25.4083 28.7649 31 H Isotropic = 24.0029 Anisotropy = 10.6369 XX= 25.7570 YX= 2.7692 ZX= -1.6452 XY= 3.2297 YY= 29.0900 ZY= -0.0144 XZ= -2.0100 YZ= -2.0486 ZZ= 17.1617 Eigenvalues: 16.7742 24.1403 31.0942 32 H Isotropic = 24.0332 Anisotropy = 9.0990 XX= 24.6691 YX= 1.3330 ZX= -1.4969 XY= 1.2741 YY= 29.7775 ZY= -0.1000 XZ= -1.8335 YZ= 0.2518 ZZ= 17.6530 Eigenvalues: 17.2673 24.7331 30.0992 33 H Isotropic = 23.3050 Anisotropy = 8.8974 XX= 28.2567 YX= 2.4994 ZX= -0.0199 XY= 1.6228 YY= 23.3558 ZY= -0.9688 XZ= -3.2083 YZ= 0.6077 ZZ= 18.3024 Eigenvalues: 18.0430 22.6354 29.2365 34 H Isotropic = 25.9945 Anisotropy = 10.9773 XX= 32.2313 YX= 0.2689 ZX= 2.0663 XY= -1.0502 YY= 24.4186 ZY= -0.8689 XZ= 4.9861 YZ= -0.6836 ZZ= 21.3335 Eigenvalues: 20.1963 24.4744 33.3126 35 O Isotropic = -34.9637 Anisotropy = 560.7413 XX= -167.9100 YX= 38.6693 ZX= -30.1545 XY= 15.4286 YY= 33.9785 ZY= -304.1174 XZ= -48.8267 YZ= -301.8456 ZZ= 29.0405 Eigenvalues: -272.2843 -171.4706 338.8638 36 H Isotropic = 28.0022 Anisotropy = 5.9327 XX= 29.5792 YX= -2.2714 ZX= 1.3387 XY= -0.9039 YY= 30.8221 ZY= 0.4242 XZ= 2.1777 YZ= 0.4652 ZZ= 23.6055 Eigenvalues: 23.0310 29.0184 31.9574 37 H Isotropic = 27.9650 Anisotropy = 5.4996 XX= 30.2858 YX= 0.5223 ZX= -2.3704 XY= 0.9568 YY= 23.9691 ZY= 1.1377 XZ= -0.9032 YZ= 0.7528 ZZ= 29.6401 Eigenvalues: 23.6584 28.6051 31.6314 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18437 -19.12593 -10.30779 -10.24010 -10.20917 Alpha occ. eigenvalues -- -10.20886 -10.20790 -10.20603 -10.20306 -10.20272 Alpha occ. eigenvalues -- -10.19756 -10.19676 -10.19519 -10.19497 -10.19460 Alpha occ. eigenvalues -- -10.19420 -10.19408 -10.19368 -10.19259 -10.19088 Alpha occ. eigenvalues -- -10.18444 -1.09204 -1.00377 -0.88589 -0.85126 Alpha occ. eigenvalues -- -0.82004 -0.80006 -0.78111 -0.75837 -0.75318 Alpha occ. eigenvalues -- -0.74110 -0.70866 -0.66577 -0.64524 -0.62146 Alpha occ. eigenvalues -- -0.61479 -0.59339 -0.57668 -0.55047 -0.53934 Alpha occ. eigenvalues -- -0.52667 -0.50847 -0.49695 -0.48712 -0.46951 Alpha occ. eigenvalues -- -0.46479 -0.46321 -0.44782 -0.44658 -0.42762 Alpha occ. eigenvalues -- -0.42196 -0.41701 -0.41217 -0.40721 -0.39837 Alpha occ. eigenvalues -- -0.39629 -0.38858 -0.38382 -0.37829 -0.36273 Alpha occ. eigenvalues -- -0.36172 -0.34946 -0.34727 -0.33921 -0.32628 Alpha occ. eigenvalues -- -0.31108 -0.30338 -0.29369 -0.26847 -0.26674 Alpha occ. eigenvalues -- -0.25746 -0.24323 -0.19460 Alpha virt. eigenvalues -- -0.07507 -0.03582 -0.01628 0.00373 0.04444 Alpha virt. eigenvalues -- 0.06206 0.08955 0.09753 0.10199 0.10371 Alpha virt. eigenvalues -- 0.11738 0.13019 0.13727 0.14744 0.15188 Alpha virt. eigenvalues -- 0.15352 0.15585 0.16153 0.16312 0.17014 Alpha virt. eigenvalues -- 0.17460 0.18511 0.19430 0.19736 0.20783 Alpha virt. eigenvalues -- 0.22213 0.23124 0.24273 0.24724 0.26046 Alpha virt. eigenvalues -- 0.26862 0.28955 0.30060 0.30432 0.31637 Alpha virt. eigenvalues -- 0.31943 0.32774 0.34382 0.34666 0.37136 Alpha virt. eigenvalues -- 0.40953 0.43476 0.45729 0.46935 0.48957 Alpha virt. eigenvalues -- 0.49686 0.49826 0.51526 0.52513 0.52701 Alpha virt. eigenvalues -- 0.53348 0.53779 0.54027 0.54574 0.55217 Alpha virt. eigenvalues -- 0.55722 0.55798 0.56107 0.56784 0.56894 Alpha virt. eigenvalues -- 0.57326 0.58372 0.58752 0.59683 0.60017 Alpha virt. eigenvalues -- 0.60639 0.61555 0.61804 0.61951 0.62446 Alpha virt. eigenvalues -- 0.62463 0.62744 0.63512 0.63812 0.64486 Alpha virt. eigenvalues -- 0.65842 0.67098 0.68472 0.69558 0.70108 Alpha virt. eigenvalues -- 0.71018 0.73392 0.74362 0.75758 0.76319 Alpha virt. eigenvalues -- 0.79133 0.80770 0.81295 0.82674 0.83133 Alpha virt. eigenvalues -- 0.83440 0.83794 0.84425 0.85388 0.85479 Alpha virt. eigenvalues -- 0.85833 0.86793 0.88142 0.89022 0.89232 Alpha virt. eigenvalues -- 0.90157 0.90463 0.90634 0.91787 0.92830 Alpha virt. eigenvalues -- 0.93649 0.94154 0.95087 0.95416 0.96291 Alpha virt. eigenvalues -- 0.97566 0.98302 0.99255 1.01509 1.02438 Alpha virt. eigenvalues -- 1.02971 1.04187 1.05884 1.06854 1.09221 Alpha virt. eigenvalues -- 1.09455 1.10669 1.11978 1.12628 1.15236 Alpha virt. eigenvalues -- 1.16784 1.18008 1.18786 1.20460 1.23690 Alpha virt. eigenvalues -- 1.24549 1.25777 1.26498 1.28209 1.31959 Alpha virt. eigenvalues -- 1.33334 1.34585 1.35570 1.36984 1.37408 Alpha virt. eigenvalues -- 1.38748 1.40154 1.42181 1.43080 1.43926 Alpha virt. eigenvalues -- 1.45575 1.46174 1.47184 1.48363 1.49075 Alpha virt. eigenvalues -- 1.49898 1.50233 1.51472 1.52330 1.52967 Alpha virt. eigenvalues -- 1.53876 1.54924 1.60933 1.63852 1.63979 Alpha virt. eigenvalues -- 1.69674 1.71208 1.73087 1.73557 1.74949 Alpha virt. eigenvalues -- 1.78020 1.79354 1.79644 1.82001 1.82326 Alpha virt. eigenvalues -- 1.83328 1.85956 1.87543 1.88279 1.89539 Alpha virt. eigenvalues -- 1.90233 1.90670 1.91726 1.92467 1.92905 Alpha virt. eigenvalues -- 1.93960 1.94279 1.95726 1.96194 1.96989 Alpha virt. eigenvalues -- 1.98708 2.00011 2.00188 2.01551 2.03831 Alpha virt. eigenvalues -- 2.05629 2.06809 2.09776 2.10255 2.11046 Alpha virt. eigenvalues -- 2.14008 2.14656 2.15762 2.18287 2.18812 Alpha virt. eigenvalues -- 2.20906 2.21284 2.23287 2.25487 2.25942 Alpha virt. eigenvalues -- 2.26639 2.27604 2.28875 2.30094 2.30909 Alpha virt. eigenvalues -- 2.32371 2.33238 2.34463 2.34838 2.35540 Alpha virt. eigenvalues -- 2.36299 2.38515 2.38807 2.45077 2.48142 Alpha virt. eigenvalues -- 2.48541 2.55001 2.57418 2.58708 2.60192 Alpha virt. eigenvalues -- 2.63380 2.64877 2.65858 2.66225 2.66679 Alpha virt. eigenvalues -- 2.66910 2.67218 2.71014 2.72339 2.73778 Alpha virt. eigenvalues -- 2.74459 2.79306 2.81660 2.83020 2.84502 Alpha virt. eigenvalues -- 2.84769 2.88646 2.93568 2.95003 2.95493 Alpha virt. eigenvalues -- 2.99603 3.10419 3.13979 3.16311 3.21050 Alpha virt. eigenvalues -- 3.30297 3.44688 3.49004 3.97973 4.07369 Alpha virt. eigenvalues -- 4.08116 4.09879 4.11525 4.12044 4.13029 Alpha virt. eigenvalues -- 4.14824 4.17118 4.19325 4.23889 4.31127 Alpha virt. eigenvalues -- 4.33122 4.34952 4.37332 4.40996 4.44186 Alpha virt. eigenvalues -- 4.47530 4.56247 4.65406 4.87420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.810178 0.370635 -0.030152 -0.029430 -0.029306 0.196376 2 C 0.370635 5.095781 0.365620 0.373266 0.373379 -0.044725 3 H -0.030152 0.365620 0.564977 -0.027378 -0.027313 0.002858 4 H 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0.003604 0.001423 0.000001 -0.000000 12 C 0.000025 -0.040823 -0.000118 -0.000101 -0.000000 -0.000000 13 C 0.000000 -0.007252 0.000001 -0.000000 -0.000000 0.000000 14 C -0.000000 0.000188 0.000000 -0.000008 0.000000 0.000000 15 C 0.000000 0.000023 0.000001 0.000154 -0.000000 0.000000 16 C -0.000002 -0.000215 0.000012 0.002220 0.000001 0.000000 17 H -0.000001 0.000002 0.000008 -0.000941 -0.000014 -0.000000 18 H 0.000000 0.000000 -0.000000 0.000003 -0.000000 -0.000000 19 H -0.000000 -0.000016 0.000000 0.000000 0.000000 -0.000000 20 H 0.000000 0.006872 -0.000000 -0.000000 0.000000 -0.000000 21 C -0.000184 0.347940 0.000015 -0.000003 0.000000 0.000000 22 C 0.004962 -0.040896 -0.000256 -0.000000 -0.000000 0.000000 23 C -0.030187 0.003851 -0.010004 -0.000020 0.000005 0.000000 24 C 0.349397 -0.000211 0.003772 0.000010 -0.000025 -0.000000 25 C -0.044108 0.000023 0.000367 0.000001 -0.000000 -0.000000 26 C 0.004492 0.000179 -0.000005 -0.000000 0.000000 0.000000 27 C 0.000476 -0.007263 -0.000002 0.000000 -0.000000 -0.000000 28 H 0.000018 0.006784 0.000000 -0.000000 -0.000000 -0.000000 29 H -0.000184 -0.000015 0.000000 0.000000 0.000000 0.000000 30 H -0.005536 0.000000 -0.000001 0.000000 -0.000000 -0.000000 31 H 0.579374 0.000002 0.002251 0.000002 0.000070 0.000000 32 H 0.000002 0.593403 -0.000000 -0.000000 0.000000 0.000000 33 H 0.002251 -0.000000 0.541737 0.005334 0.015318 -0.000004 34 H 0.000002 -0.000000 0.005334 0.557942 0.002826 0.000005 35 O 0.000070 0.000000 0.015318 0.002826 8.083696 0.006191 36 H 0.000000 0.000000 -0.000004 0.000005 0.006191 0.584689 37 H -0.000000 0.000000 -0.000001 0.000005 0.006348 -0.045936 37 1 C 0.374602 2 C -0.039394 3 H -0.000123 4 H -0.005702 5 H 0.005005 6 O -0.034851 7 C -0.003815 8 C 0.000181 9 C 0.000027 10 C -0.000000 11 C 0.000000 12 C 0.000000 13 C -0.000000 14 C 0.000000 15 C -0.000000 16 C -0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H -0.000000 21 C -0.000000 22 C -0.000000 23 C -0.000000 24 C 0.000000 25 C 0.000000 26 C -0.000000 27 C 0.000000 28 H 0.000000 29 H -0.000000 30 H 0.000000 31 H -0.000000 32 H 0.000000 33 H -0.000001 34 H 0.000005 35 O 0.006348 36 H -0.045936 37 H 0.584520 Mulliken charges: 1 1 C -0.031186 2 C -0.460313 3 H 0.151658 4 H 0.160564 5 H 0.161518 6 O -0.482385 7 C 0.626536 8 C -0.201165 9 C -0.175042 10 C 0.005380 11 C 0.088575 12 C 0.151606 13 C -0.185856 14 C -0.137472 15 C -0.138200 16 C -0.195430 17 H 0.146089 18 H 0.132728 19 H 0.132748 20 H 0.132056 21 C -0.295404 22 C 0.149324 23 C 0.082993 24 C -0.196284 25 C -0.133253 26 C -0.138393 27 C -0.183699 28 H 0.132379 29 H 0.133343 30 H 0.134789 31 H 0.144181 32 H 0.132736 33 H 0.179997 34 H 0.158738 35 O -0.501975 36 H 0.158983 37 H 0.159135 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.286932 2 C 0.013426 6 O -0.482385 7 C 0.626536 8 C -0.042427 9 C 0.004955 10 C 0.005380 11 C 0.088575 12 C 0.151606 13 C -0.053800 14 C -0.004723 15 C -0.005472 16 C -0.049341 21 C -0.162668 22 C 0.149324 23 C 0.082993 24 C -0.052103 25 C 0.001536 26 C -0.005050 27 C -0.051320 35 O -0.501975 Electronic spatial extent (au): = 7969.7798 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6936 Y= 1.1028 Z= 1.2327 Tot= 1.7935 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.3833 YY= -110.4738 ZZ= -126.7697 XY= 4.0429 XZ= 1.6521 YZ= -2.7982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1590 YY= 2.0685 ZZ= -14.2274 XY= 4.0429 XZ= 1.6521 YZ= -2.7982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.9786 YYY= 3.6021 ZZZ= 0.3025 XYY= -18.0643 XXY= 2.7511 XXZ= 29.5109 XZZ= 19.6969 YZZ= 0.4973 YYZ= 3.3711 XYZ= -13.1361 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6281.8323 YYYY= -2849.9911 ZZZZ= -294.3359 XXXY= -18.5502 XXXZ= -14.1043 YYYX= 26.8044 YYYZ= -11.2057 ZZZX= 12.5643 ZZZY= 7.0449 XXYY= -1663.9163 XXZZ= -1317.0798 YYZZ= -629.9984 XXYZ= -44.0557 YYXZ= -6.2221 ZZXY= 1.9248 N-N= 1.485261899132D+03 E-N=-5.023479056322D+03 KE= 8.757250541702D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C19H16O2\BESSELMAN\02-Jun-2020 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C19H16O2 Wittig product f rom 9-anthraldehyde\\0,1\C\C,1,1.517318413\H,2,1.095506191,1,109.85951 86\H,2,1.094794518,1,110.9442356,3,119.7712076,0\H,2,1.094760877,1,110 .9379197,3,-119.7789551,0\O,1,1.443938402,2,107.5279855,3,179.9622493, 0\C,6,1.354997024,1,115.7695364,2,179.8346523,0\C,7,1.479609247,6,110. 6663733,1,179.6116038,0\C,8,1.345195225,7,120.0258923,6,-178.699692,0\ C,9,1.47151531,8,127.3971718,7,178.6718318,0\C,10,1.422505004,9,122.14 40263,8,47.58375271,0\C,11,1.446501398,10,119.3300931,9,-178.6824483,0 \C,12,1.430239083,11,119.4751482,10,179.0840463,0\C,13,1.368072063,12, 121.1665449,11,1.52725616,0\C,14,1.422843891,13,119.669549,12,0.979918 41,0\C,11,1.432182009,12,117.1401985,13,-3.2755487,0\H,16,1.082730596, 11,119.0222892,12,-175.8513506,0\H,15,1.086688722,16,119.6122388,11,-1 79.5293799,0\H,14,1.086453072,15,119.8314743,16,179.4847463,0\H,13,1.0 87402862,12,118.1070629,11,-179.0684479,0\C,12,1.397215882,13,120.8150 899,14,-177.8263114,0\C,21,1.397612545,12,121.7925073,13,178.9598464,0 \C,22,1.443121334,21,119.3461758,12,1.38865526,0\C,23,1.431601536,22,1 17.4185205,21,177.9057156,0\C,24,1.371748302,23,121.4082313,22,1.73759 388,0\C,25,1.422664865,24,120.8331183,23,-0.91680064,0\C,22,1.42947696 ,21,121.1926677,12,-179.3166963,0\H,27,1.087408797,22,118.2005827,21,0 .84112909,0\H,26,1.086428723,25,119.7638716,24,-179.7739953,0\H,25,1.0 86590847,24,119.6776476,23,179.6151601,0\H,24,1.084259849,23,119.50806 02,22,-177.3988568,0\H,21,1.088140356,12,119.0748589,13,-0.63190345,0\ H,9,1.089241264,10,116.9669433,11,-134.8716567,0\H,8,1.084976827,9,122 .8287213,10,0.65892772,0\O,7,1.217417356,8,125.8547988,9,1.04832401,0\ H,1,1.095096013,2,112.0698348,3,60.40912557,0\H,1,1.095054866,2,112.09 67036,3,-60.45341951,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-884.122 4091\RMSD=6.605e-09\Dipole=-0.6176052,-0.0654647,0.3349121\Quadrupole= 0.2788403,-2.1515968,1.8727565,-2.1933347,7.9463395,6.3872023\PG=C01 [ X(C19H16O2)]\\@ The archive entry for this job was punched. GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 18 minutes 13.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 08:14:40 2020.