Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632818/Gau-10711.inp" -scrdir="/scratch/webmo-13362/632818/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10712. 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-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=chloroform) Geom=Connecti vity ---------------------------------------------------------------------- 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=1,70=2201,72=7,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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; ------------------------------------------------------- C17H18O2 R,S-acetal of hydrobenzoin C1 (PCM=chloroform) ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 C 5 B5 4 A4 2 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 O 2 B14 1 A13 3 D12 0 C 15 B15 2 A14 1 D13 0 O 1 B16 2 A15 3 D14 0 C 16 B17 17 A16 1 D15 0 H 18 B18 16 A17 17 D16 0 H 18 B19 16 A18 17 D17 0 H 18 B20 16 A19 17 D18 0 C 16 B21 17 A20 1 D19 0 H 22 B22 16 A21 17 D20 0 H 22 B23 16 A22 17 D21 0 H 22 B24 16 A23 17 D22 0 C 1 B25 2 A24 3 D23 0 C 26 B26 1 A25 2 D24 0 C 27 B27 26 A26 1 D25 0 C 28 B28 27 A27 26 D26 0 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 H 31 B31 30 A30 29 D29 0 H 30 B32 29 A31 28 D30 0 H 29 B33 28 A32 27 D31 0 H 28 B34 27 A33 26 D32 0 H 27 B35 26 A34 31 D33 0 H 1 B36 2 A35 3 D34 0 Variables: B1 1.57726 B2 1.09539 B3 1.50569 B4 1.39539 B5 1.39069 B6 1.39246 B7 1.39117 B8 1.39153 B9 1.08491 B10 1.08362 B11 1.08356 B12 1.08372 B13 1.08181 B14 1.42444 B15 1.42355 B16 1.42946 B17 1.51674 B18 1.09089 B19 1.08969 B20 1.0906 B21 1.52858 B22 1.0913 B23 1.09098 B24 1.0907 B25 1.51241 B26 1.396 B27 1.39092 B28 1.39177 B29 1.39181 B30 1.39146 B31 1.08176 B32 1.08387 B33 1.08357 B34 1.08369 B35 1.08483 B36 1.09413 A1 107.04271 A2 118.22295 A3 121.84734 A4 120.41081 A5 120.3345 A6 119.59484 A7 119.97859 A8 119.61779 A9 120.1873 A10 120.20253 A11 119.678 A12 119.47289 A13 102.83866 A14 107.12162 A15 103.14569 A16 109.24177 A17 110.10615 A18 110.11848 A19 109.98981 A20 110.09476 A21 110.17971 A22 109.7555 A23 111.31176 A24 117.41357 A25 119.32359 A26 120.83268 A27 120.03767 A28 119.5157 A29 120.29767 A30 119.96535 A31 120.00802 A32 120.22661 A33 119.81943 A34 119.62699 A35 107.85904 D1 122.05609 D2 85.11745 D3 -179.60425 D4 0.33972 D5 -0.50534 D6 -0.05162 D7 -178.85365 D8 -179.36745 D9 179.94485 D10 -179.68418 D11 -178.9934 D12 -115.36242 D13 32.98713 D14 96.87391 D15 138.51846 D16 -178.82039 D17 -58.65179 D18 61.58782 D19 -97.68729 D20 178.71913 D21 -61.55871 D22 58.09469 D23 -140.93397 D24 93.269 D25 -179.12336 D26 -0.54749 D27 -0.13743 D28 0.38583 D29 -178.98438 D30 -179.3822 D31 -179.58172 D32 -179.98352 D33 -178.72543 D34 -18.55536 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 1.577263 3 1 0 1.047287 0.000000 1.898305 4 6 0 -0.704138 1.124405 2.289310 5 6 0 -2.074740 1.087851 2.548612 6 6 0 -2.696184 2.146956 3.201398 7 6 0 -1.958162 3.259367 3.597384 8 6 0 -0.590623 3.301722 3.345597 9 6 0 0.031330 2.235853 2.702603 10 1 0 1.101297 2.266822 2.525869 11 1 0 -0.005209 4.158149 3.658719 12 1 0 -2.444708 4.083760 4.105069 13 1 0 -3.760435 2.103848 3.401306 14 1 0 -2.650684 0.223282 2.246743 15 8 0 -0.594894 -1.254967 1.893782 16 6 0 -0.209223 -2.170607 0.874289 17 8 0 -0.166601 -1.381996 -0.325099 18 6 0 -1.287567 -3.228581 0.738819 19 1 0 -1.346318 -3.823187 1.651531 20 1 0 -2.254007 -2.757984 0.560053 21 1 0 -1.055258 -3.893203 -0.094075 22 6 0 1.166283 -2.775805 1.154054 23 1 0 1.141166 -3.356880 2.077448 24 1 0 1.453282 -3.434437 0.333033 25 1 0 1.928171 -2.001201 1.249649 26 6 0 -1.042403 0.846113 -0.696329 27 6 0 -0.723003 2.151919 -1.072712 28 6 0 -1.663280 2.963668 -1.698490 29 6 0 -2.937880 2.473671 -1.967438 30 6 0 -3.260515 1.168238 -1.608418 31 6 0 -2.319112 0.360547 -0.977889 32 1 0 -2.570241 -0.658547 -0.716002 33 1 0 -4.247537 0.775200 -1.823100 34 1 0 -3.670617 3.101143 -2.460893 35 1 0 -1.397588 3.974766 -1.983908 36 1 0 0.272422 2.537457 -0.879492 37 1 0 0.987270 0.331397 -0.335543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.577263 0.000000 3 H 2.168034 1.095389 0.000000 4 C 2.645948 1.505692 2.117702 0.000000 5 C 3.461703 2.536038 3.369477 1.395394 0.000000 6 C 4.704017 3.810071 4.507887 2.417801 1.390692 7 C 5.234410 4.305666 4.747954 2.800303 2.414331 8 C 4.737428 3.791729 3.959643 2.422671 2.781908 9 C 3.507718 2.503280 2.584203 1.395364 2.403571 10 H 3.568102 2.692804 2.352708 2.149575 3.387876 11 H 5.538633 4.650020 4.636487 3.401086 3.865492 12 H 6.285323 5.389202 5.808694 3.883857 3.396307 13 H 5.489621 4.679122 5.458881 3.396586 2.144972 14 H 3.481930 2.743024 3.721055 2.145431 1.081811 15 O 2.348457 1.424438 2.066814 2.414495 2.847375 16 C 2.349402 2.291175 2.709052 3.619991 4.111090 17 O 1.429461 2.357255 2.885648 3.661438 4.242565 18 C 3.553508 3.575550 4.149661 4.657564 4.746218 19 H 4.376858 4.053991 4.517411 5.029694 5.045161 20 H 3.605645 3.704286 4.505100 4.523866 4.333238 21 H 4.034779 4.366230 4.852556 5.565986 5.730099 22 C 3.224461 3.040463 2.876310 4.472015 5.232290 23 H 4.109342 3.580655 3.362967 4.850974 5.506332 24 H 3.744101 3.931347 3.796085 5.409669 6.148725 25 H 3.047010 2.798210 2.280683 4.216558 5.220426 26 C 1.512410 2.640404 3.437271 3.017600 3.413766 27 C 2.510816 3.489392 4.073282 3.515585 4.009167 28 C 3.799302 4.720211 5.391422 4.495041 4.661101 29 C 4.315206 5.226385 6.078205 4.992998 4.802105 30 C 3.818736 4.705773 5.676182 4.661467 4.323589 31 C 2.542546 3.469449 4.442423 3.723737 3.609003 32 H 2.748178 3.506977 4.511629 3.961460 3.735389 33 H 4.686811 5.495905 6.518048 5.439627 4.891897 34 H 5.398751 6.276721 7.132904 5.939017 5.629858 35 H 4.657028 5.516698 6.070236 5.183226 5.416323 36 H 2.699335 3.542393 3.841257 3.604399 4.400275 37 H 1.094127 2.177923 2.259093 3.221735 4.273930 6 7 8 9 10 6 C 0.000000 7 C 1.392459 0.000000 8 C 2.405757 1.391170 0.000000 9 C 2.774172 2.409625 1.391525 0.000000 10 H 3.858960 3.390218 2.146058 1.084907 0.000000 11 H 3.390485 2.150720 1.083615 2.147257 2.466743 12 H 2.151992 1.083556 2.150817 3.392998 4.285941 13 H 1.083722 2.149851 3.389059 3.857862 4.942610 14 H 2.148012 3.394353 3.863693 3.383999 4.281510 15 O 4.206942 5.013978 4.782384 3.637606 3.959747 16 C 5.499251 6.321286 6.016579 4.776766 4.912836 17 O 5.593610 6.335441 5.965821 4.721758 4.800986 18 C 6.078231 7.121416 7.065825 5.954493 6.252974 19 H 6.314018 7.370432 7.362422 6.301955 6.621442 20 H 5.588439 6.746956 6.873582 5.895057 6.353831 21 H 7.073634 8.099466 7.988377 6.824032 7.032833 22 C 6.583604 7.221864 6.695215 5.366828 5.226297 23 H 6.802994 7.462625 6.996019 5.735959 5.641693 24 H 7.523133 8.191517 7.656953 6.307852 6.118560 25 H 6.511619 6.949030 6.233644 4.864331 4.530837 26 C 4.429386 5.009829 4.750925 3.825836 4.122672 27 C 4.707599 4.955992 4.567388 3.850854 4.036219 28 C 5.073737 5.312314 5.167949 4.771901 5.096440 29 C 5.184788 5.704771 5.867166 5.539139 6.045457 30 C 4.940717 5.759281 6.018501 5.528196 6.109388 31 C 4.560689 5.428312 5.507334 4.752618 5.254465 32 H 4.820034 5.859180 6.008262 5.180018 5.705060 33 H 5.434518 6.387016 6.817020 6.397202 7.053261 34 H 5.824219 6.297639 6.575860 6.412085 6.952342 35 H 5.649305 5.654809 5.432110 5.198944 5.431353 36 H 5.061499 5.053620 4.379535 3.602845 3.515218 37 H 5.419782 5.719833 4.986318 3.710944 3.456378 11 12 13 14 15 11 H 0.000000 12 H 2.481112 0.000000 13 H 4.288139 2.479207 0.000000 14 H 4.947261 4.289416 2.470039 0.000000 15 O 5.724033 6.067421 4.855401 2.556575 0.000000 16 C 6.917212 7.385962 6.104744 3.684436 1.423554 17 O 6.825691 7.395312 6.241222 3.919433 2.263406 18 C 8.045747 8.132708 6.452807 4.005906 2.389329 19 H 8.338411 8.351413 6.634713 4.292966 2.686834 20 H 7.905170 7.707980 5.829190 3.448220 2.605868 21 H 8.944849 9.121146 7.449852 4.997025 3.335236 22 C 7.464948 8.294659 7.289287 4.975714 2.441698 23 H 7.764680 8.504873 7.456397 5.217696 2.732339 24 H 8.416338 9.270699 8.201814 5.820973 3.373581 25 H 6.890513 8.018868 7.337663 5.187334 2.708805 26 C 5.568824 5.958375 5.075452 3.411181 3.365037 27 C 5.189088 5.788411 5.407878 4.295855 4.519222 28 C 5.733732 5.962092 5.580795 4.904033 5.642938 29 C 6.564425 6.301662 5.443968 4.786027 5.856736 30 C 6.875996 6.466045 5.120803 4.015856 5.024228 31 C 6.424490 6.301948 4.928881 3.244539 3.718778 32 H 6.994150 6.763723 5.098982 3.092241 3.326964 33 H 7.713108 7.024239 5.412669 4.406605 5.592727 34 H 7.211250 6.751314 5.947104 5.611077 6.884691 35 H 5.814774 6.179319 6.171217 5.791571 6.559795 36 H 4.826912 5.883850 5.897218 4.865521 4.777632 37 H 5.619891 6.751128 6.296533 4.462577 3.160646 16 17 18 19 20 16 C 0.000000 17 O 1.436056 0.000000 18 C 1.516736 2.407979 0.000000 19 H 2.151304 3.355326 1.090895 0.000000 20 H 2.150557 2.652187 1.089690 1.774790 0.000000 21 H 2.149613 2.673806 1.090596 1.771090 1.775839 22 C 1.528578 2.430469 2.529586 2.767247 3.471532 23 H 2.162957 3.373819 2.776172 2.566403 3.766744 24 H 2.157347 2.696233 2.778361 3.118866 3.775330 25 H 2.176705 2.692827 3.479710 3.768742 4.305679 26 C 3.501661 2.422665 4.326995 5.235185 4.004496 27 C 4.768544 3.654731 5.705274 6.596356 5.396020 28 C 5.924040 4.796983 6.665252 7.575256 6.179585 29 C 6.090181 5.024284 6.524036 7.435081 5.850308 30 C 5.159661 4.209858 5.360416 6.261448 4.596797 31 C 3.780071 2.845328 4.110111 5.036249 3.477749 32 H 3.223315 2.540407 3.219757 4.137408 2.477086 33 H 5.679935 4.852992 5.599564 6.452541 4.704994 34 H 7.134146 6.077687 7.482145 8.382168 6.742571 35 H 6.880924 5.741244 7.701530 8.603902 7.248111 36 H 5.047138 3.982739 6.188675 7.034500 6.041260 37 H 3.025775 2.065730 4.359195 5.162815 4.566425 21 22 23 24 25 21 H 0.000000 22 C 2.782382 0.000000 23 H 3.134873 1.091300 0.000000 24 H 2.585664 1.090981 1.773813 0.000000 25 H 3.779697 1.090698 1.772708 1.766315 0.000000 26 C 4.777445 4.628228 5.488803 5.060744 4.551740 27 C 6.132831 5.728032 6.614038 6.157898 5.447062 28 C 7.068275 7.006068 7.878575 7.401067 6.799998 29 C 6.898611 7.358320 8.185050 7.712341 7.352046 30 C 5.724908 6.540892 7.310068 6.868313 6.718359 31 C 4.524692 5.150715 5.926877 5.509208 5.345951 32 H 3.625599 4.684176 5.372049 4.999478 5.089422 33 H 5.913895 7.126186 7.831122 7.407380 7.435694 34 H 7.833442 8.426266 9.244234 8.762087 8.434955 35 H 8.098987 7.873402 8.757450 8.269944 7.564969 36 H 6.613093 5.758911 6.651423 6.207106 5.279599 37 H 4.698666 3.450456 4.410169 3.853007 2.973069 26 27 28 29 30 26 C 0.000000 27 C 1.395998 0.000000 28 C 2.423604 1.390919 0.000000 29 C 2.803123 2.410340 1.391774 0.000000 30 C 2.419853 2.773729 2.404754 1.391814 0.000000 31 C 1.394645 2.401159 2.779500 2.413996 1.391464 32 H 2.144452 3.382047 3.861126 3.392939 2.147097 33 H 3.398164 3.857560 3.388702 2.149613 1.083872 34 H 3.886690 3.393597 2.151641 1.083569 2.151981 35 H 3.401837 2.146653 1.083686 2.150827 3.389409 36 H 2.150107 1.084825 2.144611 3.390241 3.858463 37 H 2.124775 2.604372 3.976417 4.760170 4.512670 31 32 33 34 35 31 C 0.000000 32 H 1.081759 0.000000 33 H 2.145959 2.468727 0.000000 34 H 3.396577 4.288442 2.479844 0.000000 35 H 3.863142 4.944723 4.287807 2.481410 0.000000 36 H 3.385952 4.280409 4.942264 4.285572 2.464656 37 H 3.368325 3.712226 5.460127 5.821041 4.656049 36 37 36 H 0.000000 37 H 2.381930 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] 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 -0.919825 0.495211 -1.004225 2 6 0 -0.778367 -1.019285 -0.587032 3 1 0 -1.088968 -1.620013 -1.448734 4 6 0 0.572617 -1.511593 -0.140284 5 6 0 1.005618 -1.377655 1.179449 6 6 0 2.262990 -1.835849 1.557732 7 6 0 3.106972 -2.427351 0.621377 8 6 0 2.681101 -2.567676 -0.695550 9 6 0 1.418072 -2.118995 -1.069429 10 1 0 1.084643 -2.248234 -2.093707 11 1 0 3.326028 -3.035803 -1.429817 12 1 0 4.086569 -2.782797 0.918264 13 1 0 2.585213 -1.730402 2.587055 14 1 0 0.350963 -0.922940 1.910870 15 8 0 -1.739086 -1.151241 0.456343 16 6 0 -2.817829 -0.275759 0.145939 17 8 0 -2.196517 0.860328 -0.474975 18 6 0 -3.476891 0.160378 1.440508 19 1 0 -3.935977 -0.696841 1.934946 20 1 0 -2.736534 0.599725 2.108543 21 1 0 -4.252796 0.898345 1.233683 22 6 0 -3.808456 -0.925695 -0.819872 23 1 0 -4.264742 -1.802624 -0.357559 24 1 0 -4.595379 -0.214428 -1.075003 25 1 0 -3.317287 -1.233852 -1.743676 26 6 0 0.152381 1.450991 -0.530681 27 6 0 1.244889 1.717126 -1.357971 28 6 0 2.257964 2.576803 -0.946522 29 6 0 2.185437 3.193269 0.299168 30 6 0 1.092771 2.944708 1.124664 31 6 0 0.083579 2.080136 0.712089 32 1 0 -0.771304 1.903542 1.350988 33 1 0 1.023229 3.428308 2.092174 34 1 0 2.969575 3.868789 0.619985 35 1 0 3.098488 2.771962 -1.602120 36 1 0 1.302721 1.251821 -2.336231 37 1 0 -0.957762 0.540157 -2.096770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4650939 0.3601467 0.2509959 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1436.9198156371 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 1.13D-06 NBF= 621 NBsUse= 620 1.00D-06 EigRej= 5.74D-07 NBFU= 620 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. 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. Inv3: Mode=1 IEnd= 20514675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1227. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 2607 997. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2607. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2291 1255. Error on total polarization charges = 0.01618 SCF Done: E(RB3LYP) = -809.333131523 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 620 NBasis= 621 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 620 NOA= 68 NOB= 68 NVA= 552 NVB= 552 **** Warning!!: The largest alpha MO coefficient is 0.16794005D+03 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 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= 1.25D-12 3.33D-08 XBig12= 2.96D+02 3.78D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.25D-12 3.33D-08 XBig12= 5.58D-01 2.00D-01. 3 vectors produced by pass 2 Test12= 1.25D-12 3.33D-08 XBig12= 2.27D-03 1.32D-02. 3 vectors produced by pass 3 Test12= 1.25D-12 3.33D-08 XBig12= 5.91D-06 4.81D-04. 3 vectors produced by pass 4 Test12= 1.25D-12 3.33D-08 XBig12= 1.40D-08 1.79D-05. 3 vectors produced by pass 5 Test12= 1.25D-12 3.33D-08 XBig12= 4.18D-11 9.90D-07. 2 vectors produced by pass 6 Test12= 1.25D-12 3.33D-08 XBig12= 9.27D-14 4.70D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-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 = 93.7756 Anisotropy = 54.2458 XX= 122.1875 YX= -10.5724 ZX= -17.9134 XY= -7.0210 YY= 83.7352 ZY= 0.2358 XZ= -17.7385 YZ= 3.6058 ZZ= 75.4041 Eigenvalues: 69.3104 82.0769 129.9395 2 C Isotropic = 94.5059 Anisotropy = 57.3906 XX= 107.5903 YX= 0.0925 ZX= -32.0875 XY= -4.3979 YY= 86.1741 ZY= -9.8888 XZ= -33.0722 YZ= -8.2572 ZZ= 89.7533 Eigenvalues: 61.8807 88.8707 132.7663 3 H Isotropic = 26.0214 Anisotropy = 7.9911 XX= 26.4838 YX= -2.0003 ZX= -1.9620 XY= -0.3513 YY= 24.5674 ZY= 4.8829 XZ= -1.6845 YZ= 3.9788 ZZ= 27.0129 Eigenvalues: 21.1877 25.5276 31.3488 4 C Isotropic = 38.7057 Anisotropy = 192.2884 XX= -27.8959 YX= 76.5148 ZX= -31.4494 XY= 72.1744 YY= 128.5389 ZY= -27.2179 XZ= -32.3267 YZ= -24.8565 ZZ= 15.4741 Eigenvalues: -63.0696 12.2886 166.8979 5 C Isotropic = 50.5954 Anisotropy = 193.7342 XX= 25.4858 YX= 67.4175 ZX= 23.5264 XY= 81.6928 YY= 133.6255 ZY= -54.8196 XZ= 23.1523 YZ= -53.8270 ZZ= -7.3250 Eigenvalues: -58.5121 30.5468 179.7516 6 C Isotropic = 50.2441 Anisotropy = 187.4558 XX= 50.1667 YX= 42.6944 ZX= -40.8781 XY= 45.1990 YY= 146.8084 ZY= -39.1440 XZ= -39.8057 YZ= -36.4575 ZZ= -46.2427 Eigenvalues: -63.1493 38.6671 175.2147 7 C Isotropic = 50.7923 Anisotropy = 185.1826 XX= -23.7355 YX= 76.3223 ZX= -35.1629 XY= 72.4154 YY= 138.9018 ZY= -17.4469 XZ= -33.6489 YZ= -19.0321 ZZ= 37.2107 Eigenvalues: -59.5909 37.7205 174.2474 8 C Isotropic = 50.8216 Anisotropy = 184.8559 XX= 22.9491 YX= 72.2410 ZX= 29.5055 XY= 73.0895 YY= 128.5880 ZY= -55.6964 XZ= 28.9010 YZ= -56.3725 ZZ= 0.9278 Eigenvalues: -61.1886 39.5946 174.0589 9 C Isotropic = 50.2736 Anisotropy = 172.1315 XX= 58.2860 YX= 33.9660 ZX= -39.3231 XY= 49.3670 YY= 133.1524 ZY= -41.9217 XZ= -45.6085 YZ= -33.4907 ZZ= -40.6176 Eigenvalues: -58.8910 44.6838 165.0279 10 H Isotropic = 24.4407 Anisotropy = 8.6284 XX= 26.8823 YX= -3.7807 ZX= -1.8038 XY= -3.4021 YY= 24.2456 ZY= 2.9252 XZ= -1.4400 YZ= 1.2447 ZZ= 22.1943 Eigenvalues: 20.8016 22.3276 30.1930 11 H Isotropic = 24.4635 Anisotropy = 4.8820 XX= 25.7901 YX= -2.1019 ZX= 1.8164 XY= -1.8659 YY= 22.5843 ZY= 0.6400 XZ= 1.9867 YZ= 0.0755 ZZ= 25.0161 Eigenvalues: 21.2444 24.4279 27.7181 12 H Isotropic = 24.5821 Anisotropy = 4.0361 XX= 23.9946 YX= -1.8271 ZX= -0.1908 XY= -2.0349 YY= 23.0063 ZY= 1.3647 XZ= 0.0284 YZ= 1.1042 ZZ= 26.7454 Eigenvalues: 21.3438 25.1296 27.2728 13 H Isotropic = 24.6362 Anisotropy = 6.0769 XX= 26.7103 YX= -3.3479 ZX= 0.3057 XY= -3.1242 YY= 23.3203 ZY= -0.4341 XZ= 0.1205 YZ= -0.0299 ZZ= 23.8779 Eigenvalues: 21.3591 23.8620 28.6875 14 H Isotropic = 24.5190 Anisotropy = 9.7666 XX= 25.7076 YX= -2.5875 ZX= 5.2501 XY= -0.4014 YY= 22.2514 ZY= -2.7659 XZ= 3.8089 YZ= -1.9529 ZZ= 25.5979 Eigenvalues: 20.6466 21.8803 31.0300 15 O Isotropic = 189.4616 Anisotropy = 110.3848 XX= 227.6916 YX= -44.6925 ZX= 0.2800 XY= -20.7525 YY= 200.3566 ZY= -67.8545 XZ= -4.2145 YZ= -61.8661 ZZ= 140.3367 Eigenvalues: 95.9513 209.3821 263.0515 16 C Isotropic = 66.5035 Anisotropy = 43.1542 XX= 62.1155 YX= -8.3206 ZX= -5.9495 XY= -5.8758 YY= 87.0831 ZY= -17.5049 XZ= 1.1274 YZ= -18.0952 ZZ= 50.3117 Eigenvalues: 41.8839 62.3536 95.2729 17 O Isotropic = 189.2948 Anisotropy = 103.7186 XX= 210.8940 YX= 7.9220 ZX= -37.4706 XY= -4.2095 YY= 242.6933 ZY= -44.1591 XZ= -15.9047 YZ= -43.7485 ZZ= 114.2970 Eigenvalues: 95.2824 214.1614 258.4405 18 C Isotropic = 156.1602 Anisotropy = 43.9793 XX= 151.4478 YX= -3.4533 ZX= -13.8933 XY= -1.1439 YY= 141.7019 ZY= 14.7329 XZ= -10.4001 YZ= 15.4758 ZZ= 175.3309 Eigenvalues: 135.5320 147.4689 185.4798 19 H Isotropic = 30.1785 Anisotropy = 8.4883 XX= 30.0098 YX= 2.4832 ZX= -3.3787 XY= 2.3765 YY= 28.7778 ZY= -1.4758 XZ= -3.8298 YZ= -2.2261 ZZ= 31.7481 Eigenvalues: 26.6206 28.0776 35.8374 20 H Isotropic = 30.1031 Anisotropy = 7.4785 XX= 29.7734 YX= 1.0826 ZX= -0.1931 XY= 1.9723 YY= 27.3517 ZY= 3.2887 XZ= 1.3467 YZ= 3.7129 ZZ= 33.1840 Eigenvalues: 25.4047 29.8158 35.0887 21 H Isotropic = 30.1636 Anisotropy = 8.3143 XX= 32.5889 YX= -3.6911 ZX= -1.0956 XY= -3.8779 YY= 29.3079 ZY= 1.2433 XZ= -1.8688 YZ= 1.9591 ZZ= 28.5942 Eigenvalues: 26.6310 28.1534 35.7065 22 C Isotropic = 159.7316 Anisotropy = 40.3551 XX= 156.6496 YX= 15.4212 ZX= 18.5816 XY= 13.7005 YY= 164.6894 ZY= 5.4436 XZ= 19.5869 YZ= 7.4805 ZZ= 157.8558 Eigenvalues: 136.5876 155.9722 186.6350 23 H Isotropic = 30.6731 Anisotropy = 9.2067 XX= 31.4004 YX= 4.7760 ZX= -0.5458 XY= 5.0551 YY= 32.3338 ZY= -0.9245 XZ= 0.1894 YZ= 0.6309 ZZ= 28.2851 Eigenvalues: 26.9286 28.2797 36.8109 24 H Isotropic = 30.5180 Anisotropy = 8.2911 XX= 33.8287 YX= -2.2471 ZX= 2.8111 XY= -1.7504 YY= 28.3986 ZY= 0.2078 XZ= 3.7817 YZ= -0.7803 ZZ= 29.3267 Eigenvalues: 27.0724 28.4361 36.0454 25 H Isotropic = 29.9036 Anisotropy = 7.5340 XX= 30.5735 YX= 1.2583 ZX= 1.9641 XY= 0.7845 YY= 26.3250 ZY= 4.1744 XZ= -0.3180 YZ= 3.5323 ZZ= 32.8125 Eigenvalues: 24.4756 30.3090 34.9263 26 C Isotropic = 35.3017 Anisotropy = 195.1087 XX= 8.7143 YX= -94.8445 ZX= 12.6054 XY= -92.6617 YY= 77.6100 ZY= -53.5822 XZ= 16.4030 YZ= -64.3049 ZZ= 19.5809 Eigenvalues: -63.7528 4.2839 165.3742 27 C Isotropic = 50.6655 Anisotropy = 175.6872 XX= 77.8437 YX= -37.6490 ZX= 29.7041 XY= -57.8624 YY= 95.1116 ZY= -73.6343 XZ= 34.5716 YZ= -75.4210 ZZ= -20.9589 Eigenvalues: -57.9093 42.1155 167.7903 28 C Isotropic = 50.8085 Anisotropy = 185.2401 XX= 9.9346 YX= -64.1535 ZX= 74.6618 XY= -65.7912 YY= 116.7013 ZY= -31.5014 XZ= 73.4066 YZ= -31.2265 ZZ= 25.7895 Eigenvalues: -61.6082 39.7318 174.3019 29 C Isotropic = 51.2917 Anisotropy = 184.5045 XX= 17.0251 YX= -96.4131 ZX= 5.2804 XY= -91.4642 YY= 84.4011 ZY= -60.0823 XZ= 4.0653 YZ= -62.5797 ZZ= 52.4489 Eigenvalues: -59.1626 38.7429 174.2947 30 C Isotropic = 50.3669 Anisotropy = 185.8581 XX= 71.7833 YX= -47.1719 ZX= 30.4544 XY= -49.6175 YY= 99.7623 ZY= -81.2175 XZ= 33.7570 YZ= -83.8000 ZZ= -20.4450 Eigenvalues: -62.7967 39.6250 174.2723 31 C Isotropic = 51.1609 Anisotropy = 190.6188 XX= 14.5107 YX= -57.4832 ZX= 73.6687 XY= -70.7260 YY= 111.9896 ZY= -42.5381 XZ= 78.6993 YZ= -35.8743 ZZ= 26.9825 Eigenvalues: -58.7755 34.0182 178.2401 32 H Isotropic = 24.0286 Anisotropy = 10.7752 XX= 23.5290 YX= 3.9722 ZX= 2.4810 XY= 2.2245 YY= 25.3140 ZY= 5.6200 XZ= 2.4403 YZ= 3.9507 ZZ= 23.2429 Eigenvalues: 19.3820 21.4919 31.2121 33 H Isotropic = 24.3525 Anisotropy = 5.8474 XX= 26.0478 YX= 3.2096 ZX= -0.7195 XY= 2.7123 YY= 24.2651 ZY= 1.5898 XZ= -0.7578 YZ= 0.7552 ZZ= 22.7447 Eigenvalues: 20.9810 23.8258 28.2508 34 H Isotropic = 24.6063 Anisotropy = 3.9588 XX= 24.1195 YX= 1.2652 ZX= -1.9668 XY= 1.4252 YY= 23.8800 ZY= 1.5840 XZ= -2.1598 YZ= 1.0376 ZZ= 25.8194 Eigenvalues: 21.3686 25.2048 27.2455 35 H Isotropic = 24.7352 Anisotropy = 5.1113 XX= 24.0929 YX= 2.9034 ZX= 0.2946 XY= 2.5919 YY= 25.1436 ZY= 1.5875 XZ= 0.2539 YZ= 1.8250 ZZ= 24.9693 Eigenvalues: 21.5669 24.4960 28.1428 36 H Isotropic = 25.0196 Anisotropy = 8.5111 XX= 26.3646 YX= 3.9026 ZX= -2.3483 XY= 3.3137 YY= 25.1843 ZY= -3.1154 XZ= -1.6970 YZ= -1.4147 ZZ= 23.5098 Eigenvalues: 21.7927 22.5723 30.6936 37 H Isotropic = 26.2943 Anisotropy = 7.0917 XX= 26.6244 YX= 2.3798 ZX= -2.5763 XY= 0.0369 YY= 22.3137 ZY= -1.1126 XZ= -1.3996 YZ= -0.2423 ZZ= 29.9447 Eigenvalues: 21.9948 25.8659 31.0221 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14149 -19.13556 -10.28263 -10.23925 -10.23768 Alpha occ. eigenvalues -- -10.18746 -10.18377 -10.17878 -10.17780 -10.17710 Alpha occ. eigenvalues -- -10.17662 -10.17648 -10.17605 -10.17588 -10.17537 Alpha occ. eigenvalues -- -10.17499 -10.17372 -10.16392 -10.16334 -1.09889 Alpha occ. eigenvalues -- -1.00591 -0.87093 -0.86260 -0.81740 -0.76542 Alpha occ. eigenvalues -- -0.76285 -0.75327 -0.75122 -0.71148 -0.69794 Alpha occ. eigenvalues -- -0.65520 -0.61861 -0.61136 -0.60157 -0.58450 Alpha occ. eigenvalues -- -0.58236 -0.53410 -0.52319 -0.50727 -0.49325 Alpha occ. eigenvalues -- -0.48287 -0.47045 -0.45966 -0.45436 -0.44486 Alpha occ. eigenvalues -- -0.44135 -0.42808 -0.42666 -0.42286 -0.41920 Alpha occ. eigenvalues -- -0.40054 -0.39708 -0.39476 -0.38215 -0.37498 Alpha occ. eigenvalues -- -0.37197 -0.36149 -0.35623 -0.35135 -0.34875 Alpha occ. eigenvalues -- -0.34389 -0.34134 -0.28601 -0.27735 -0.26456 Alpha occ. eigenvalues -- -0.25780 -0.25484 -0.25003 Alpha virt. eigenvalues -- -0.02638 -0.02343 -0.01977 -0.01136 -0.00223 Alpha virt. eigenvalues -- 0.00990 0.01167 0.01596 0.03003 0.03132 Alpha virt. eigenvalues -- 0.03330 0.03637 0.04510 0.05051 0.05176 Alpha virt. eigenvalues -- 0.05449 0.05673 0.05973 0.06263 0.06767 Alpha virt. eigenvalues -- 0.07578 0.07886 0.08246 0.08473 0.08703 Alpha virt. eigenvalues -- 0.09756 0.10077 0.10658 0.11334 0.11513 Alpha virt. eigenvalues -- 0.11614 0.11756 0.12065 0.12092 0.12383 Alpha virt. eigenvalues -- 0.12614 0.13014 0.13327 0.13970 0.14595 Alpha virt. eigenvalues -- 0.15104 0.15364 0.15607 0.16202 0.16463 Alpha virt. eigenvalues -- 0.16598 0.16946 0.17260 0.17374 0.17748 Alpha virt. eigenvalues -- 0.17803 0.18369 0.18939 0.19138 0.19312 Alpha virt. eigenvalues -- 0.19654 0.19966 0.20135 0.20364 0.20669 Alpha virt. eigenvalues -- 0.20871 0.21038 0.21270 0.21729 0.21881 Alpha virt. eigenvalues -- 0.22079 0.22529 0.22748 0.23176 0.23357 Alpha virt. eigenvalues -- 0.23681 0.23728 0.24181 0.24500 0.24779 Alpha virt. eigenvalues -- 0.24942 0.25309 0.25824 0.26202 0.26383 Alpha virt. eigenvalues -- 0.26722 0.26897 0.27102 0.27699 0.28094 Alpha virt. eigenvalues -- 0.28485 0.28913 0.29138 0.29332 0.29507 Alpha virt. eigenvalues -- 0.29785 0.30346 0.30699 0.31088 0.31571 Alpha virt. eigenvalues -- 0.32184 0.32264 0.32991 0.33753 0.33986 Alpha virt. eigenvalues -- 0.34892 0.35561 0.36037 0.36216 0.36812 Alpha virt. eigenvalues -- 0.37389 0.37778 0.38337 0.38693 0.39071 Alpha virt. eigenvalues -- 0.41433 0.42417 0.43081 0.43666 0.44299 Alpha virt. eigenvalues -- 0.46175 0.46692 0.47163 0.48354 0.48681 Alpha virt. eigenvalues -- 0.49713 0.49987 0.50365 0.50882 0.51495 Alpha virt. eigenvalues -- 0.51969 0.52377 0.52633 0.53104 0.53269 Alpha virt. eigenvalues -- 0.53579 0.54078 0.54442 0.54818 0.55576 Alpha virt. eigenvalues -- 0.56565 0.57166 0.57498 0.57853 0.58085 Alpha virt. eigenvalues -- 0.58276 0.59646 0.60290 0.60520 0.60837 Alpha virt. eigenvalues -- 0.61745 0.62331 0.62531 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0.007110 0.101386 0.005440 -0.005844 27 C 0.000501 -0.003658 0.000783 0.309547 0.000812 -0.003394 28 C 0.000023 0.000171 -0.000167 0.000957 0.000066 -0.000169 29 C -0.000001 -0.000728 0.000143 0.007848 -0.000003 0.000016 30 C 0.001363 0.010866 -0.003451 -0.034191 0.000024 0.000363 31 C 0.001096 0.001817 -0.001815 -0.354199 -0.000290 0.006828 32 H -0.000081 0.003266 0.000124 0.002984 -0.000008 0.000009 33 H 0.000000 -0.000004 0.000000 -0.000065 -0.000000 -0.000000 34 H 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 35 H -0.000000 0.000000 0.000000 0.000004 -0.000000 0.000000 36 H 0.000000 -0.000000 -0.000000 -0.000488 -0.000001 0.000000 37 H 0.000053 0.000019 -0.000014 0.014068 -0.000103 -0.000052 25 26 27 28 29 30 1 C 0.019551 -2.276930 0.059183 0.032100 -0.158879 0.272886 2 C -0.007583 -1.516769 1.954001 -0.150543 0.150897 -0.285963 3 H 0.003475 -0.025839 0.078737 0.003123 0.000504 -0.002437 4 C 0.008690 0.909563 -2.438910 -0.026943 -0.083624 0.108902 5 C -0.001339 0.500256 0.255350 0.043481 -0.050279 0.276284 6 C -0.000460 0.412478 -0.134079 0.045373 -0.008419 0.085472 7 C 0.000237 -0.075482 0.167358 -0.015383 0.009240 -0.001160 8 C -0.001471 0.222718 -0.246785 0.029674 0.007165 -0.021859 9 C 0.004438 -1.305345 0.550440 -0.114587 0.064788 -0.215646 10 H 0.000031 -0.006983 0.001656 -0.001471 -0.000046 0.000016 11 H 0.000000 -0.000053 -0.001023 0.000647 -0.000065 0.000014 12 H -0.000000 0.000007 0.000121 0.000008 0.000132 -0.000067 13 H 0.000000 -0.000055 -0.001420 0.000697 -0.000633 0.000174 14 H 0.000007 0.015762 0.006075 -0.000537 0.000478 -0.009398 15 O -0.006496 0.185683 0.052373 0.002383 -0.002121 0.003449 16 C -0.105916 0.705828 -0.393537 0.000680 -0.032519 -0.094308 17 O -0.005316 0.144959 -0.034527 -0.009812 0.004162 0.098370 18 C -0.008136 -0.319774 -0.208999 -0.000244 -0.006057 0.072049 19 H 0.000239 -0.008506 0.000501 0.000023 -0.000001 0.001363 20 H -0.000454 -0.004661 -0.003658 0.000171 -0.000728 0.010866 21 H 0.000085 0.007110 0.000783 -0.000167 0.000143 -0.003451 22 C 0.458190 0.101386 0.309547 0.000957 0.007848 -0.034191 23 H -0.025947 0.005440 0.000812 0.000066 -0.000003 0.000024 24 H -0.027050 -0.005844 -0.003394 -0.000169 0.000016 0.000363 25 H 0.551005 0.006290 0.002097 0.000253 0.000018 -0.000065 26 C 0.006290 13.344136 -3.198302 0.582520 -1.285424 -0.147774 27 C 0.002097 -3.198302 13.684865 -0.308170 0.965310 -1.626362 28 C 0.000253 0.582520 -0.308170 6.262833 -0.062708 0.502498 29 C 0.000018 -1.285424 0.965310 -0.062708 5.873301 -0.053396 30 C -0.000065 -0.147774 -1.626362 0.502498 -0.053396 8.551436 31 C -0.002053 -1.434619 -3.431968 -0.904781 0.435608 -1.536448 32 H -0.000000 -0.116999 0.034197 -0.014720 0.036800 -0.061920 33 H -0.000000 0.036196 -0.005215 0.024686 -0.088545 0.447841 34 H -0.000000 -0.002701 0.022608 -0.075949 0.446570 -0.074768 35 H -0.000000 0.006822 -0.037507 0.430187 -0.072316 0.026304 36 H 0.000002 -0.132900 0.482212 -0.064876 0.027816 -0.003196 37 H 0.000236 -0.307303 0.082011 -0.010449 0.003832 0.007080 31 32 33 34 35 36 1 C -1.161493 0.002531 0.002382 -0.001248 0.005648 0.002519 2 C -0.290306 0.021739 0.001205 -0.000317 0.000466 0.027600 3 H -0.046936 -0.000115 -0.000001 0.000000 -0.000002 -0.000639 4 C 2.059698 0.003008 -0.001536 0.000389 -0.000179 -0.011294 5 C -0.946507 -0.014143 0.000107 0.000206 -0.000213 0.000990 6 C -0.064487 -0.001282 0.001165 -0.000665 0.000045 -0.000543 7 C -0.143160 0.000115 -0.000054 0.000094 -0.000015 -0.000209 8 C 0.211022 -0.000251 0.000035 -0.000000 0.000138 -0.007384 9 C 0.084830 0.006236 -0.000540 0.000140 0.000400 0.000694 10 H -0.001343 -0.000003 -0.000000 0.000000 -0.000001 -0.000090 11 H -0.000147 0.000000 -0.000000 0.000000 0.000000 0.000014 12 H -0.000079 0.000000 0.000000 -0.000000 0.000000 0.000000 13 H 0.000568 -0.000001 0.000001 0.000000 0.000000 -0.000001 14 H -0.004652 -0.000525 0.000013 0.000002 -0.000002 -0.000008 15 O -0.219008 0.000482 -0.000007 0.000002 -0.000003 -0.000165 16 C -0.052311 -0.021024 -0.000553 0.000013 -0.000094 0.002523 17 O -0.139251 0.006096 0.000102 0.000006 0.000027 0.000581 18 C 0.387036 0.001488 0.000387 -0.000014 0.000004 0.000369 19 H 0.001096 -0.000081 0.000000 0.000000 -0.000000 0.000000 20 H 0.001817 0.003266 -0.000004 -0.000000 0.000000 -0.000000 21 H -0.001815 0.000124 0.000000 -0.000000 0.000000 -0.000000 22 C -0.354199 0.002984 -0.000065 -0.000002 0.000004 -0.000488 23 H -0.000290 -0.000008 -0.000000 -0.000000 -0.000000 -0.000001 24 H 0.006828 0.000009 -0.000000 0.000000 0.000000 0.000000 25 H -0.002053 -0.000000 -0.000000 -0.000000 -0.000000 0.000002 26 C -1.434619 -0.116999 0.036196 -0.002701 0.006822 -0.132900 27 C -3.431968 0.034197 -0.005215 0.022608 -0.037507 0.482212 28 C -0.904781 -0.014720 0.024686 -0.075949 0.430187 -0.064876 29 C 0.435608 0.036800 -0.088545 0.446570 -0.072316 0.027816 30 C -1.536448 -0.061920 0.447841 -0.074768 0.026304 -0.003196 31 C 13.223682 0.447654 -0.076807 0.026049 -0.019003 0.009368 32 H 0.447654 0.564244 -0.005769 -0.000421 0.000102 -0.000378 33 H -0.076807 -0.005769 0.573771 -0.005296 -0.000404 0.000096 34 H 0.026049 -0.000421 -0.005296 0.573517 -0.005161 -0.000404 35 H -0.019003 0.000102 -0.000404 -0.005161 0.573119 -0.005432 36 H 0.009368 -0.000378 0.000096 -0.000404 -0.005432 0.568035 37 H -0.012187 0.000112 0.000026 -0.000002 -0.000026 0.006560 37 1 C 0.593302 2 C 0.056613 3 H -0.013979 4 C -0.070312 5 C 0.002135 6 C 0.000654 7 C -0.000151 8 C -0.003675 9 C 0.017785 10 H -0.000468 11 H -0.000005 12 H 0.000000 13 H -0.000002 14 H -0.000177 15 O 0.004973 16 C -0.030372 17 O -0.042641 18 C -0.008136 19 H 0.000053 20 H 0.000019 21 H -0.000014 22 C 0.014068 23 H -0.000103 24 H -0.000052 25 H 0.000236 26 C -0.307303 27 C 0.082011 28 C -0.010449 29 C 0.003832 30 C 0.007080 31 C -0.012187 32 H 0.000112 33 H 0.000026 34 H -0.000002 35 H -0.000026 36 H 0.006560 37 H 0.603572 Mulliken charges: 1 1 C -0.167796 2 C -0.158097 3 H 0.099899 4 C 0.965811 5 C -0.348353 6 C -0.236819 7 C -0.111475 8 C -0.138756 9 C -0.571584 10 H 0.098892 11 H 0.097692 12 H 0.098314 13 H 0.097808 14 H 0.125352 15 O -0.294347 16 C 0.393291 17 O -0.348609 18 C -0.274203 19 H 0.142027 20 H 0.136826 21 H 0.144632 22 C -0.451066 23 H 0.142485 24 H 0.142689 25 H 0.137442 26 C 0.985107 27 C -0.636381 28 C -0.200853 29 C -0.128867 30 C -0.292979 31 C -0.051408 32 H 0.106451 33 H 0.096783 34 H 0.097351 35 H 0.097091 36 H 0.098628 37 H 0.107022 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060774 2 C -0.058197 4 C 0.965811 5 C -0.223001 6 C -0.139012 7 C -0.013161 8 C -0.041064 9 C -0.472692 15 O -0.294347 16 C 0.393291 17 O -0.348609 18 C 0.149283 22 C -0.028450 26 C 0.985107 27 C -0.537753 28 C -0.103762 29 C -0.031516 30 C -0.196197 31 C 0.055043 Electronic spatial extent (au): = 4756.0028 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2719 Y= -0.6164 Z= -0.8556 Tot= 1.0890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.7876 YY= -118.1297 ZZ= -104.1181 XY= 2.1787 XZ= -1.2435 YZ= 6.4429 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5575 YY= -9.7846 ZZ= 4.2270 XY= 2.1787 XZ= -1.2435 YZ= 6.4429 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.6181 YYY= 5.5553 ZZZ= -1.4661 XYY= 17.2884 XXY= -12.6359 XXZ= 4.7183 XZZ= 0.3908 YZZ= -1.9614 YYZ= 3.2567 XYZ= -4.5646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3125.3718 YYYY= -2575.6982 ZZZZ= -787.1953 XXXY= -10.7891 XXXZ= -23.0930 YYYX= 48.8027 YYYZ= 75.3728 ZZZX= 2.2899 ZZZY= 15.3486 XXYY= -878.8984 XXZZ= -663.2462 YYZZ= -523.4060 XXYZ= -4.6928 YYXZ= -2.9168 ZZXY= -4.8730 N-N= 1.436919815637D+03 E-N=-4.757784351678D+03 KE= 8.058892797553D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C17H18O2\BESSELMAN\25-Jul -2021\0\\#N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=chloroform) Geom =Connectivity\\C17H18O2 R,S-acetal of hydrobenzoin C1 (PCM=chloroform) \\0,1\C\C,1,1.577262977\H,2,1.095389176,1,107.0427146\C,2,1.505692104, 1,118.2229526,3,122.0560931,0\C,4,1.395394011,2,121.8473351,1,85.11744 685,0\C,5,1.390691956,4,120.4108106,2,-179.6042525,0\C,6,1.392458588,5 ,120.3345041,4,0.33971978,0\C,7,1.391169989,6,119.5948444,5,-0.5053434 6,0\C,8,1.391525207,7,119.9785931,6,-0.05161879,0\H,9,1.084906926,8,11 9.6177926,7,-178.8536517,0\H,8,1.08361513,7,120.1873041,6,-179.3674482 ,0\H,7,1.083556197,6,120.2025284,5,179.9448488,0\H,6,1.083721629,5,119 .6779993,4,-179.6841803,0\H,5,1.081811249,4,119.4728939,9,-178.9933989 ,0\O,2,1.424438406,1,102.8386579,3,-115.3624178,0\C,15,1.423553945,2,1 07.1216222,1,32.98712998,0\O,1,1.429460895,2,103.1456903,3,96.87391361 ,0\C,16,1.516735672,17,109.2417727,1,138.5184589,0\H,18,1.090894858,16 ,110.1061478,17,-178.8203851,0\H,18,1.089690339,16,110.1184779,17,-58. 65179129,0\H,18,1.09059637,16,109.9898115,17,61.58781599,0\C,16,1.5285 77621,17,110.0947597,1,-97.68728852,0\H,22,1.091299544,16,110.1797112, 17,178.7191306,0\H,22,1.090981384,16,109.755503,17,-61.55870915,0\H,22 ,1.090697737,16,111.3117597,17,58.09468735,0\C,1,1.512410339,2,117.413 5651,3,-140.9339696,0\C,26,1.395997963,1,119.3235939,2,93.26899823,0\C ,27,1.390919041,26,120.8326782,1,-179.1233575,0\C,28,1.391773714,27,12 0.0376683,26,-0.54749145,0\C,29,1.391813638,28,119.5156991,27,-0.13742 777,0\C,30,1.39146375,29,120.2976728,28,0.38583031,0\H,31,1.0817589,30 ,119.9653451,29,-178.9843788,0\H,30,1.083872093,29,120.008022,28,-179. 3821961,0\H,29,1.08356937,28,120.2266076,27,-179.5817222,0\H,28,1.0836 86471,27,119.8194312,26,-179.9835174,0\H,27,1.08482529,26,119.6269927, 31,-178.7254255,0\H,1,1.09412702,2,107.8590384,3,-18.5553647,0\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-809.3331315\RMSD=7.800e-09\Dipole=0.3 373138,0.2150408,0.1534352\Quadrupole=4.6039758,4.6060722,-9.210048,0. 4171271,1.5991464,-0.0903055\PG=C01 [X(C17H18O2)]\\@ The archive entry for this job was punched. EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 3 hours 46 minutes 6.5 seconds. Elapsed time: 0 days 0 hours 19 minutes 27.9 seconds. File lengths (MBytes): RWF= 336 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 25 09:00:44 2021.