Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/410474/Gau-94843.inp" -scrdir="/scratch/webmo-1704971/410474/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 94845. 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-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --------------------------------- C20H19P triethylphosphonium ylide --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 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 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 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 16 B16 15 A15 14 D14 0 C 13 B17 1 A16 2 D15 0 H 18 B18 13 A17 1 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 14 A20 13 D19 0 H 14 B22 13 A21 1 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 24 B28 1 A27 2 D26 0 H 29 B29 24 A28 1 D27 0 H 28 B30 27 A29 26 D28 0 H 27 B31 26 A30 25 D29 0 H 26 B32 25 A31 24 D30 0 H 25 B33 24 A32 1 D31 0 C 1 B34 2 A33 3 D32 0 C 35 B35 1 A34 2 D33 0 H 36 B36 35 A35 1 D34 0 H 36 B37 35 A36 1 D35 0 H 36 B38 35 A37 1 D36 0 H 35 B39 1 A38 2 D37 0 Variables: B1 1.83375 B2 1.39915 B3 1.39023 B4 1.39123 B5 1.39065 B6 1.39754 B7 1.08158 B8 1.08362 B9 1.08376 B10 1.08371 B11 1.08246 B12 1.83712 B13 1.3979 B14 1.39152 B15 1.39032 B16 1.39174 B17 1.39688 B18 1.08286 B19 1.08364 B20 1.08362 B21 1.08367 B22 1.08317 B23 1.87335 B24 1.39841 B25 1.39118 B26 1.39233 B27 1.39094 B28 1.39495 B29 1.0853 B30 1.08387 B31 1.08375 B32 1.08405 B33 1.08384 B34 1.67833 B35 1.51028 B36 1.09469 B37 1.09968 B38 1.09416 B39 1.08486 A1 118.58823 A2 120.48401 A3 120.20726 A4 119.69222 A5 122.50907 A6 120.24572 A7 120.13853 A8 120.18034 A9 119.65969 A10 118.88082 A11 109.69118 A12 120.36001 A13 120.52327 A14 120.12646 A15 119.73099 A16 120.54598 A17 119.98989 A18 120.12392 A19 120.1311 A20 119.71187 A21 120.15324 A22 103.64901 A23 124.5304 A24 120.53935 A25 120.10106 A26 119.79678 A27 116.65267 A28 118.87385 A29 120.10566 A30 120.05022 A31 119.85459 A32 120.16015 A33 108.48102 A34 124.70396 A35 110.16017 A36 114.79294 A37 111.78498 A38 114.13434 D1 179.45832 D2 -0.56204 D3 0.37962 D4 179.11055 D5 1.83604 D6 179.59849 D7 -179.76952 D8 179.57788 D9 -0.89722 D10 -89.46522 D11 -159.55079 D12 -174.49021 D13 -0.88255 D14 0.40825 D15 25.53852 D16 -4.7438 D17 -179.69856 D18 -179.48656 D19 179.39394 D20 5.90553 D21 162.49044 D22 81.2759 D23 -179.8248 D24 -0.10264 D25 -0.18124 D26 -99.09424 D27 -0.97197 D28 -179.57397 D29 -179.76105 D30 -179.89756 D31 0.52417 D32 32.10464 D33 -166.74935 D34 153.29575 D35 -86.37142 D36 35.37225 D37 33.87595 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.833750 3 6 0 1.228568 0.000000 2.503260 4 6 0 1.274585 0.011326 3.892681 5 6 0 0.096219 0.034589 4.631894 6 6 0 -1.129299 0.038475 3.974631 7 6 0 -1.178409 0.018295 2.584832 8 1 0 -2.140087 0.003285 2.090088 9 1 0 -2.051641 0.049973 4.543307 10 1 0 0.132651 0.047179 5.714966 11 1 0 2.233476 0.004242 4.397564 12 1 0 2.141136 -0.014842 1.921263 13 6 0 0.016144 1.729612 -0.619017 14 6 0 -0.402603 2.017942 -1.921189 15 6 0 -0.285091 3.306860 -2.432277 16 6 0 0.234896 4.326020 -1.642400 17 6 0 0.645248 4.049980 -0.341500 18 6 0 0.544419 2.758901 0.163777 19 1 0 0.878295 2.554304 1.173354 20 1 0 1.046928 4.840526 0.281364 21 1 0 0.318721 5.331545 -2.037533 22 1 0 -0.604775 3.513556 -3.446886 23 1 0 -0.828727 1.238403 -2.540855 24 6 0 -1.736095 -0.547707 -0.442060 25 6 0 -2.852619 0.294087 -0.459307 26 6 0 -4.107289 -0.202675 -0.797543 27 6 0 -4.260953 -1.547217 -1.124924 28 6 0 -3.155504 -2.391381 -1.116430 29 6 0 -1.901270 -1.890677 -0.781210 30 1 0 -1.031660 -2.539980 -0.789161 31 1 0 -3.268193 -3.437371 -1.377147 32 1 0 -5.238053 -1.932493 -1.392048 33 1 0 -4.965000 0.460166 -0.808965 34 1 0 -2.746546 1.344415 -0.213797 35 6 0 1.348360 -0.845976 -0.532014 36 6 0 1.865900 -0.834719 -1.950811 37 1 0 2.941763 -1.036577 -1.961573 38 1 0 1.400436 -1.575240 -2.617353 39 1 0 1.732510 0.142789 -2.423967 40 1 0 1.632151 -1.675491 0.106955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833750 0.000000 3 C 2.788492 1.399151 0.000000 4 C 4.096054 2.421547 1.390229 0.000000 5 C 4.633022 2.800011 2.411326 1.391231 0.000000 6 C 4.132129 2.420779 2.779560 2.405434 1.390649 7 C 2.840834 1.397536 2.408429 2.779874 2.411515 8 H 2.991397 2.155387 3.393901 3.861268 3.385679 9 H 4.985316 3.399034 3.863168 3.389482 2.149742 10 H 5.716700 3.883769 3.393865 2.150819 1.083758 11 H 4.932242 3.400232 2.144353 1.083711 2.150279 12 H 2.876793 2.142975 1.082460 2.153621 3.395828 13 C 1.837117 3.001314 3.769634 4.989148 5.518295 14 C 2.815164 4.281793 5.129187 6.374994 6.864795 15 C 4.114921 5.405145 6.130743 7.300563 7.794592 16 C 4.633261 5.554570 6.073577 7.094692 7.602788 17 C 4.115252 4.642240 4.983498 5.885157 6.415563 18 C 2.816869 3.270587 3.681409 4.689033 5.252317 19 H 2.944933 2.780647 2.901001 3.744131 4.349955 20 H 4.960435 5.190053 5.329212 6.034451 6.551945 21 H 5.716511 6.596498 7.062010 8.024078 8.519889 22 H 4.959017 6.371494 7.149158 8.346666 8.823904 23 H 2.945569 4.621429 5.586520 6.878955 7.331646 24 C 1.873346 2.914330 4.214750 5.307230 5.425997 25 C 2.904287 3.671789 5.051671 6.004462 5.889254 26 C 4.188911 4.882070 6.277560 7.142028 6.870558 27 C 4.670659 5.413257 6.759618 7.632011 7.391076 28 C 4.113675 4.937557 6.167734 7.105623 7.035784 29 C 2.792808 3.745330 4.915108 5.962292 6.082623 30 H 2.852823 3.794138 4.732882 5.809267 6.106419 31 H 4.938941 5.727693 6.862502 7.765399 7.712480 32 H 5.754087 6.448061 7.792634 8.609369 8.283220 33 H 5.051475 5.643307 7.038670 7.825557 7.443118 34 H 3.065400 3.680138 4.999138 5.899981 5.768681 35 C 1.678329 2.851419 3.153239 4.507587 5.386019 36 C 2.825598 4.301306 4.576209 5.933956 6.871642 37 H 3.684593 4.912528 4.893287 6.176558 7.260738 38 H 3.360526 4.924928 5.360186 6.701759 7.539503 39 H 2.982884 4.598927 4.954988 6.334589 7.243916 40 H 2.341501 2.907406 2.951682 4.159919 5.075286 6 7 8 9 10 6 C 0.000000 7 C 1.390813 0.000000 8 H 2.138793 1.081583 0.000000 9 H 1.083623 2.144566 2.455257 0.000000 10 H 2.149734 3.393737 4.278668 2.478694 0.000000 11 H 3.389440 3.863568 4.944948 4.287840 2.480093 12 H 3.861983 3.385380 4.284589 4.945574 4.293022 13 C 5.027285 3.823639 3.868952 5.809175 6.554654 14 C 6.261556 4.990460 4.813319 6.955713 7.904510 15 C 7.241789 6.064987 5.899695 7.898531 8.785078 16 C 7.196883 6.198663 6.185310 7.859759 8.511744 17 C 6.153875 5.305057 5.481464 6.865465 7.277771 18 C 4.972390 4.042347 4.302403 5.766984 6.191825 19 H 4.266965 3.557196 4.056936 5.119843 5.240983 20 H 6.437071 5.788955 6.068562 7.121424 7.303157 21 H 8.139992 7.199881 7.174493 8.764763 9.384050 22 H 8.211591 6.994821 6.733295 8.827968 9.823395 23 H 6.631873 5.280494 4.968986 7.286511 8.396538 24 C 4.496551 3.129448 2.622704 5.030972 6.461816 25 C 4.763925 3.485086 2.663021 5.072209 6.862539 26 C 5.630295 4.479690 3.500102 5.728368 7.775107 27 C 6.190891 5.071015 4.151919 6.289747 8.284319 28 C 5.994048 4.838883 4.128833 6.261897 7.964076 29 C 5.189951 3.936615 3.447967 5.669146 7.077599 30 H 5.417719 4.236760 3.998361 6.015267 7.095962 31 H 6.730372 5.657393 5.013228 6.978062 8.602668 32 H 7.040441 6.008482 5.046771 7.022238 9.125415 33 H 6.145992 5.104055 4.073497 6.107597 8.289649 34 H 4.675885 3.471307 2.733918 4.978807 6.717353 35 C 5.218324 4.104419 4.445889 6.174271 6.426542 36 C 6.696607 5.528789 5.751439 7.635665 7.908605 37 H 7.277898 6.225622 6.581981 8.272130 8.245901 38 H 7.242782 6.021007 6.098118 8.113767 8.582952 39 H 7.010199 5.794568 5.949216 7.929144 8.295235 40 H 5.051951 4.111938 4.580491 6.019035 6.055236 11 12 13 14 15 11 H 0.000000 12 H 2.478096 0.000000 13 C 5.749744 3.743225 0.000000 14 C 7.136565 5.036592 1.397904 0.000000 15 C 7.993573 5.989457 2.422058 1.391521 0.000000 16 C 7.691116 5.930981 2.799376 2.410675 1.390317 17 C 6.430334 4.886773 2.420102 2.778954 2.406056 18 C 5.325976 3.651289 1.396881 2.406856 2.779900 19 H 4.328379 2.958825 2.153141 3.391841 3.862692 20 H 6.460700 5.240339 3.398674 3.862559 3.389728 21 H 8.570702 6.897617 3.882996 3.393200 2.149363 22 H 9.050213 6.986175 3.400711 2.146039 1.083675 23 H 7.683874 5.504654 2.156051 1.083166 2.141458 24 C 6.283638 4.571888 2.878860 3.247858 4.574283 25 C 7.038578 5.540771 3.211859 3.333369 4.422851 26 C 8.199833 6.816891 4.557226 4.463006 5.440440 27 C 8.665016 7.253563 5.411756 5.313310 6.409268 28 C 8.073676 6.552092 5.223921 5.260060 6.514651 29 C 6.892499 5.211829 4.099911 4.338531 5.687921 30 H 6.635985 4.877434 4.399575 4.738339 6.119047 31 H 8.686792 7.200976 6.169225 6.186116 7.449621 32 H 9.648539 8.313112 6.450982 6.266378 7.284553 33 H 8.895722 7.627381 5.143867 4.947643 5.713173 34 H 6.918189 5.504134 2.818694 2.977061 3.851182 35 C 5.080064 2.708847 2.901038 3.632865 4.850280 36 C 6.414112 3.967481 3.430899 3.644813 4.691615 37 H 6.482561 4.094064 4.244231 4.529514 5.431353 38 H 7.238631 4.856183 4.102640 4.080018 5.168187 39 H 6.841305 4.367247 2.953263 2.885775 3.752617 40 H 4.646765 2.511680 3.838391 4.679214 5.911628 16 17 18 19 20 16 C 0.000000 17 C 1.391736 0.000000 18 C 2.411212 1.390092 0.000000 19 H 3.388424 2.141528 1.082857 0.000000 20 H 2.150577 1.083637 2.144645 2.459856 0.000000 21 H 1.083621 2.150711 3.393405 4.282054 2.479651 22 H 2.149724 3.390240 3.863552 4.946340 4.288219 23 H 3.387019 3.861959 3.393005 4.294284 4.945533 24 C 5.392480 5.178767 4.062196 4.366586 6.107504 25 C 5.214302 5.133778 4.243042 4.657670 6.035326 26 C 6.330675 6.393720 5.597630 6.028385 7.291356 27 C 7.414537 7.484195 6.579894 6.965374 8.423449 28 C 7.542874 7.519133 6.469449 6.780446 8.480256 29 C 6.629644 6.478387 5.337880 5.595012 7.424959 30 H 7.033786 6.814689 5.609836 5.783695 7.741991 31 H 8.521282 8.511639 7.436682 7.720013 9.481271 32 H 8.317742 8.456172 7.607019 8.007643 9.390158 33 H 6.532868 6.676838 6.048480 6.516065 7.517954 34 H 4.451952 4.340582 3.601914 4.065402 5.182510 35 C 5.405766 4.949853 3.758402 3.832904 5.752282 36 C 5.421118 5.285845 4.374003 4.713942 6.153188 37 H 6.015517 5.811340 4.966892 5.194236 6.569741 38 H 6.093758 6.114974 5.220366 5.629851 7.049083 39 H 4.511443 4.559051 3.866784 4.414273 5.464208 40 H 6.405522 5.827187 4.566205 4.426813 6.544569 21 22 23 24 25 21 H 0.000000 22 H 2.478750 0.000000 23 H 4.280628 2.459139 0.000000 24 C 6.429106 5.177134 2.901456 0.000000 25 C 6.158260 4.933904 3.052984 1.398407 0.000000 26 C 7.194076 5.752999 3.983066 2.422391 1.391177 27 C 8.314062 6.661124 4.641629 2.800042 2.411815 28 C 8.518348 6.841456 4.540728 2.422526 2.781239 29 C 7.659451 6.163802 3.746711 1.394945 2.404554 30 H 8.083493 6.625031 4.169628 2.141462 3.384765 31 H 9.497155 7.726124 5.400748 3.401745 3.865089 32 H 9.168458 7.439695 5.551260 3.883789 3.393812 33 H 7.290913 5.940822 4.551247 3.402390 2.147556 34 H 5.349680 4.443559 3.017361 2.157138 1.083843 35 C 6.441157 5.596135 3.622125 3.100147 4.353533 36 C 6.357995 5.220151 3.450653 3.915747 5.075747 37 H 6.887604 5.957163 4.441587 4.942698 6.132074 38 H 7.014982 5.532164 3.590488 3.952916 5.122501 39 H 5.391782 4.227450 2.788184 4.054129 4.990610 40 H 7.444628 6.675315 4.643016 3.594217 4.930827 26 27 28 29 30 26 C 0.000000 27 C 1.392331 0.000000 28 C 2.407908 1.390936 0.000000 29 C 2.777794 2.409192 1.391467 0.000000 30 H 3.862973 3.395092 2.154042 1.085302 0.000000 31 H 3.391649 2.149854 1.083867 2.148461 2.480547 32 H 2.150426 1.083751 2.150245 3.392490 4.292581 33 H 1.084046 2.150604 3.391184 3.861822 4.946962 34 H 2.141465 3.388970 3.864993 3.391499 4.284905 35 C 5.499859 5.683983 4.797354 3.422512 2.932621 36 C 6.116249 6.223188 5.322958 4.083452 3.557134 37 H 7.193017 7.269102 6.302890 5.057441 4.407138 38 H 5.960762 5.854866 4.865742 3.791066 3.191880 39 H 6.071891 6.361229 5.659006 4.476382 4.184552 40 H 5.994037 6.021848 4.993076 3.649686 2.940452 31 32 33 34 35 31 H 0.000000 32 H 2.478957 0.000000 33 H 4.288680 2.477773 0.000000 34 H 4.948836 4.281823 2.461231 0.000000 35 C 5.361169 6.730602 6.453000 4.654818 0.000000 36 C 5.784617 7.209956 7.045689 5.388924 1.510284 37 H 6.683481 8.248418 8.129307 6.409423 2.149162 38 H 5.177040 6.760069 6.923288 5.612390 2.209790 39 H 6.238622 7.345774 6.896782 5.137188 2.169035 40 H 5.414808 7.036530 6.994451 5.328762 1.084857 36 37 38 39 40 36 C 0.000000 37 H 1.094689 0.000000 38 H 1.099684 1.759515 0.000000 39 H 1.094163 1.751286 1.760481 0.000000 40 H 2.235159 2.530237 2.735982 3.117977 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 0.056363 -0.066710 0.768014 2 6 0 1.774915 -0.059191 0.128357 3 6 0 2.722101 -0.884608 0.744108 4 6 0 4.033582 -0.918296 0.284087 5 6 0 4.414283 -0.138127 -0.803077 6 6 0 3.478466 0.682413 -1.423451 7 6 0 2.167882 0.724725 -0.959834 8 1 0 1.457428 1.382038 -1.442552 9 1 0 3.768706 1.297991 -2.266698 10 1 0 5.435872 -0.167544 -1.163662 11 1 0 4.757947 -1.557369 0.775323 12 1 0 2.417611 -1.491181 1.587360 13 6 0 -0.921360 -1.357692 -0.099408 14 6 0 -2.317688 -1.293732 -0.117110 15 6 0 -3.065507 -2.327088 -0.673232 16 6 0 -2.426679 -3.427160 -1.234232 17 6 0 -1.036583 -3.494543 -1.229667 18 6 0 -0.289366 -2.470861 -0.658618 19 1 0 0.791209 -2.540660 -0.650509 20 1 0 -0.531956 -4.346686 -1.669525 21 1 0 -3.008760 -4.228006 -1.674756 22 1 0 -4.147591 -2.268428 -0.671103 23 1 0 -2.828236 -0.433229 0.297769 24 6 0 -0.682512 1.506315 0.068670 25 6 0 -1.184804 1.637095 -1.229845 26 6 0 -1.712920 2.848393 -1.664842 27 6 0 -1.747383 3.943767 -0.806033 28 6 0 -1.255627 3.822167 0.489379 29 6 0 -0.731366 2.608239 0.922631 30 1 0 -0.361666 2.501616 1.937438 31 1 0 -1.286306 4.669671 1.164333 32 1 0 -2.162517 4.885902 -1.144504 33 1 0 -2.100825 2.936916 -2.673231 34 1 0 -1.171106 0.790784 -1.906813 35 6 0 0.105205 -0.352930 2.421036 36 6 0 -1.092386 -0.715930 3.266592 37 1 0 -0.775586 -1.292099 4.141812 38 1 0 -1.666167 0.142079 3.645936 39 1 0 -1.797612 -1.349981 2.720856 40 1 0 0.970590 0.071103 2.919252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973227 0.2865531 0.2002208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.7086218430 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.22D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.81D-07 NBFU= 684 ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+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. SCF Done: E(RB3LYP) = -1115.11147453 A.U. after 16 cycles NFock= 16 Conv=0.20D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 684 NBasis= 689 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 684 NOA= 77 NOB= 77 NVA= 607 NVB= 607 **** Warning!!: The largest alpha MO coefficient is 0.12181278D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 40 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.56D-12 3.33D-08 XBig12= 1.91D+02 2.70D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.56D-12 3.33D-08 XBig12= 6.24D-01 1.92D-01. 3 vectors produced by pass 2 Test12= 1.56D-12 3.33D-08 XBig12= 2.39D-03 9.62D-03. 3 vectors produced by pass 3 Test12= 1.56D-12 3.33D-08 XBig12= 6.49D-06 8.17D-04. 3 vectors produced by pass 4 Test12= 1.56D-12 3.33D-08 XBig12= 3.72D-08 9.75D-05. 3 vectors produced by pass 5 Test12= 1.56D-12 3.33D-08 XBig12= 2.29D-10 6.81D-06. 3 vectors produced by pass 6 Test12= 1.56D-12 3.33D-08 XBig12= 1.01D-12 2.71D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 277.2383 Anisotropy = 154.6388 XX= 199.2104 YX= -24.6565 ZX= -68.6689 XY= -32.2839 YY= 259.3655 ZY= 7.6984 XZ= 2.8894 YZ= 5.7974 ZZ= 373.1391 Eigenvalues: 183.6308 267.7533 380.3308 2 C Isotropic = 42.4726 Anisotropy = 183.2184 XX= -33.0446 YX= 23.0339 ZX= 49.2142 XY= 34.4954 YY= 91.6657 ZY= 72.7998 XZ= 46.2401 YZ= 65.5833 ZZ= 68.7967 Eigenvalues: -51.9316 14.7312 164.6182 3 C Isotropic = 44.4449 Anisotropy = 201.1383 XX= 32.0010 YX= 10.6224 ZX= 40.6160 XY= 19.1535 YY= 72.5914 ZY= 118.5351 XZ= 48.0753 YZ= 111.1340 ZZ= 28.7423 Eigenvalues: -72.4654 27.2630 178.5371 4 C Isotropic = 50.8372 Anisotropy = 182.7619 XX= 2.3629 YX= 64.3234 ZX= -11.8814 XY= 63.8468 YY= 77.7942 ZY= 89.5047 XZ= -9.0684 YZ= 86.3593 ZZ= 72.3544 Eigenvalues: -60.9205 40.7535 172.6784 5 C Isotropic = 47.3859 Anisotropy = 188.7276 XX= -45.9475 YX= 28.1911 ZX= 50.9244 XY= 27.2163 YY= 112.5837 ZY= 62.7632 XZ= 50.0638 YZ= 64.6842 ZZ= 75.5214 Eigenvalues: -64.3280 33.2813 173.2043 6 C Isotropic = 51.0258 Anisotropy = 182.5153 XX= 41.4547 YX= 6.8312 ZX= 42.0402 XY= 7.8816 YY= 82.8634 ZY= 104.3769 XZ= 39.7874 YZ= 107.6642 ZZ= 28.7591 Eigenvalues: -61.4362 41.8108 172.7026 7 C Isotropic = 43.5394 Anisotropy = 196.3186 XX= -4.2462 YX= 59.7991 ZX= -1.8747 XY= 61.7021 YY= 67.9370 ZY= 101.2018 XZ= -7.7932 YZ= 94.0663 ZZ= 66.9275 Eigenvalues: -67.8596 24.0594 174.4185 8 H Isotropic = 24.5748 Anisotropy = 13.1539 XX= 30.3161 YX= -2.5326 ZX= -5.7351 XY= 2.0399 YY= 20.3940 ZY= -2.4553 XZ= -5.3698 YZ= -1.2138 ZZ= 23.0144 Eigenvalues: 18.4524 21.9280 33.3441 9 H Isotropic = 24.5196 Anisotropy = 6.7776 XX= 28.4629 YX= -2.2356 ZX= -0.9990 XY= -1.2971 YY= 22.5706 ZY= -1.5362 XZ= -1.2736 YZ= -1.2250 ZZ= 22.5254 Eigenvalues: 20.6271 23.8938 29.0380 10 H Isotropic = 24.2355 Anisotropy = 4.4159 XX= 24.4447 YX= -1.3062 ZX= 0.0830 XY= -0.8810 YY= 23.8708 ZY= -2.9454 XZ= -0.2180 YZ= -2.7660 ZZ= 24.3909 Eigenvalues: 21.0442 24.4829 27.1794 11 H Isotropic = 24.1876 Anisotropy = 5.5414 XX= 26.5657 YX= -0.1386 ZX= -2.2068 XY= 0.4033 YY= 22.0909 ZY= -1.6721 XZ= -1.9825 YZ= -1.7587 ZZ= 23.9061 Eigenvalues: 20.8649 23.8160 27.8819 12 H Isotropic = 22.7647 Anisotropy = 11.6279 XX= 28.7669 YX= -4.2768 ZX= -0.7111 XY= -4.1044 YY= 19.8224 ZY= -0.0562 XZ= -0.9360 YZ= 1.3477 ZZ= 19.7047 Eigenvalues: 18.1073 19.6701 30.5166 13 C Isotropic = 43.3060 Anisotropy = 191.3929 XX= -7.6220 YX= -25.6602 ZX= -12.2595 XY= -39.8385 YY= 21.7272 ZY= -80.4317 XZ= 6.7986 YZ= -98.1181 ZZ= 115.8128 Eigenvalues: -52.0804 11.0971 170.9012 14 C Isotropic = 45.3622 Anisotropy = 191.1040 XX= 4.5909 YX= 39.2410 ZX= 12.2276 XY= 43.7157 YY= 3.6974 ZY= -83.4255 XZ= 6.7875 YZ= -89.2763 ZZ= 127.7982 Eigenvalues: -65.1443 28.4659 172.7648 15 C Isotropic = 52.2719 Anisotropy = 181.4604 XX= -57.9537 YX= 6.0830 ZX= -2.9944 XY= 4.8698 YY= 69.4854 ZY= -54.0509 XZ= -5.2142 YZ= -53.2741 ZZ= 145.2840 Eigenvalues: -58.2066 41.7767 173.2455 16 C Isotropic = 49.2034 Anisotropy = 187.2609 XX= 7.0884 YX= -37.2324 ZX= -24.3591 XY= -38.3647 YY= 11.4398 ZY= -87.3459 XZ= -22.1567 YZ= -83.5242 ZZ= 129.0819 Eigenvalues: -61.9006 35.4668 174.0440 17 C Isotropic = 50.1450 Anisotropy = 184.2983 XX= 16.9003 YX= 40.2783 ZX= 16.4191 XY= 42.7576 YY= 5.9211 ZY= -88.3709 XZ= 12.9693 YZ= -85.1951 ZZ= 127.6134 Eigenvalues: -63.0580 40.4823 173.0105 18 C Isotropic = 44.8907 Anisotropy = 192.8906 XX= -64.9257 YX= 10.7406 ZX= -3.9449 XY= 14.4247 YY= 62.5958 ZY= -59.0939 XZ= -7.3806 YZ= -66.9012 ZZ= 137.0020 Eigenvalues: -66.1568 27.3445 173.4845 19 H Isotropic = 24.4396 Anisotropy = 12.2549 XX= 22.8192 YX= 2.0855 ZX= 0.5553 XY= 3.5529 YY= 29.2991 ZY= 3.7374 XZ= 2.9424 YZ= 5.7867 ZZ= 21.2006 Eigenvalues: 18.9447 21.7646 32.6096 20 H Isotropic = 24.4007 Anisotropy = 6.5092 XX= 26.5724 YX= 2.0113 ZX= 1.1743 XY= 2.3084 YY= 24.7295 ZY= 1.8508 XZ= 1.4047 YZ= 2.2991 ZZ= 21.9002 Eigenvalues: 20.7998 23.6621 28.7402 21 H Isotropic = 24.3295 Anisotropy = 4.3147 XX= 26.4467 YX= -1.0972 ZX= -0.5121 XY= -1.1654 YY= 24.5222 ZY= 1.6548 XZ= -0.1708 YZ= 1.8100 ZZ= 22.0196 Eigenvalues: 21.1249 24.6576 27.2059 22 H Isotropic = 24.3973 Anisotropy = 5.8614 XX= 24.2527 YX= 1.4010 ZX= 0.5884 XY= 1.0023 YY= 26.5815 ZY= 2.8239 XZ= 0.3526 YZ= 2.5735 ZZ= 22.3577 Eigenvalues: 21.0392 23.8478 28.3049 23 H Isotropic = 24.4083 Anisotropy = 10.0522 XX= 27.7770 YX= 6.0859 ZX= 1.5894 XY= 2.8276 YY= 24.1278 ZY= 0.3742 XZ= 3.0112 YZ= -0.7357 ZZ= 21.3201 Eigenvalues: 19.6481 22.4671 31.1098 24 C Isotropic = 38.5883 Anisotropy = 188.0345 XX= 125.8079 YX= 56.4009 ZX= -51.9144 XY= 66.1513 YY= -21.0459 ZY= 9.5891 XZ= -56.1441 YZ= 1.4167 ZZ= 11.0028 Eigenvalues: -53.7676 5.5878 163.9447 25 C Isotropic = 45.0273 Anisotropy = 188.9240 XX= 140.6992 YX= 41.3325 ZX= -48.0619 XY= 35.0708 YY= -10.8085 ZY= -59.7567 XZ= -40.3231 YZ= -61.3621 ZZ= 5.1912 Eigenvalues: -63.8951 28.0004 170.9767 26 C Isotropic = 52.2419 Anisotropy = 180.4537 XX= 136.0812 YX= 37.4999 ZX= -69.8112 XY= 36.7608 YY= 52.4570 ZY= -0.7577 XZ= -71.4816 YZ= -4.3899 ZZ= -31.8125 Eigenvalues: -58.5927 42.7740 172.5444 27 C Isotropic = 48.7312 Anisotropy = 187.2663 XX= 135.9701 YX= 62.8594 ZX= -50.6615 XY= 68.3287 YY= -29.9627 ZY= 14.1220 XZ= -52.2507 YZ= 15.5443 ZZ= 40.1862 Eigenvalues: -62.8739 35.4921 173.5754 28 C Isotropic = 49.6998 Anisotropy = 183.9292 XX= 147.2676 YX= 35.7285 ZX= -39.8960 XY= 35.3239 YY= -13.4213 ZY= -64.0548 XZ= -35.9874 YZ= -60.5585 ZZ= 15.2529 Eigenvalues: -63.1107 39.8907 172.3192 29 C Isotropic = 43.8863 Anisotropy = 206.6311 XX= 138.5218 YX= 61.0857 ZX= -71.9716 XY= 39.2077 YY= 41.5319 ZY= -6.1348 XZ= -74.0599 YZ= -10.5959 ZZ= -48.3948 Eigenvalues: -74.2091 24.2276 181.6403 30 H Isotropic = 23.4930 Anisotropy = 10.1343 XX= 20.6468 YX= -2.6970 ZX= -0.9414 XY= -3.0848 YY= 29.2787 ZY= 0.9968 XZ= -0.7504 YZ= 0.4573 ZZ= 20.5536 Eigenvalues: 19.4260 20.8039 30.2492 31 H Isotropic = 24.0924 Anisotropy = 5.7247 XX= 21.8411 YX= -1.8180 ZX= 1.8077 XY= -2.2605 YY= 25.4857 ZY= -1.4441 XZ= 1.6873 YZ= -1.5125 ZZ= 24.9503 Eigenvalues: 20.6523 23.7159 27.9088 32 H Isotropic = 24.2275 Anisotropy = 4.3591 XX= 21.8294 YX= -0.7879 ZX= 1.3864 XY= -0.7181 YY= 24.6338 ZY= 1.4543 XZ= 1.2324 YZ= 1.2958 ZZ= 26.2194 Eigenvalues: 21.1071 24.4419 27.1336 33 H Isotropic = 24.3841 Anisotropy = 5.9057 XX= 21.9170 YX= -1.8089 ZX= 0.8639 XY= -1.8796 YY= 27.7523 ZY= 0.2956 XZ= 0.8447 YZ= -0.6503 ZZ= 23.4832 Eigenvalues: 21.1279 23.7032 28.3213 34 H Isotropic = 24.5370 Anisotropy = 11.2274 XX= 22.6288 YX= -1.6687 ZX= 2.9302 XY= -0.7949 YY= 26.1518 ZY= -4.0896 XZ= 2.2550 YZ= -7.3908 ZZ= 24.8303 Eigenvalues: 19.2655 22.3236 32.0219 35 C Isotropic = 171.4007 Anisotropy = 44.2557 XX= 199.9292 YX= 15.3946 ZX= -27.3893 XY= -2.1067 YY= 154.7897 ZY= 7.4063 XZ= 26.7381 YZ= 8.9017 ZZ= 159.4830 Eigenvalues: 148.0583 165.2392 200.9045 36 C Isotropic = 173.4002 Anisotropy = 22.5384 XX= 174.6099 YX= 2.1969 ZX= -14.1414 XY= 1.6368 YY= 175.8515 ZY= -6.2891 XZ= -14.8257 YZ= -2.8246 ZZ= 169.7393 Eigenvalues: 157.2085 174.5664 188.4258 37 H Isotropic = 30.1800 Anisotropy = 11.6725 XX= 27.5682 YX= 0.5075 ZX= -2.3420 XY= -1.4587 YY= 27.9700 ZY= -6.3210 XZ= -0.3389 YZ= -4.3440 ZZ= 35.0019 Eigenvalues: 24.7013 27.8771 37.9617 38 H Isotropic = 30.0465 Anisotropy = 11.6087 XX= 30.1348 YX= -3.5975 ZX= -6.6390 XY= -3.2178 YY= 29.9514 ZY= 1.0218 XZ= -5.1019 YZ= 2.7797 ZZ= 30.0533 Eigenvalues: 23.9918 28.3622 37.7856 39 H Isotropic = 30.8082 Anisotropy = 5.5791 XX= 31.2828 YX= 4.7595 ZX= 0.0658 XY= 4.0039 YY= 28.5269 ZY= -0.2166 XZ= -0.7374 YZ= 1.9167 ZZ= 32.6149 Eigenvalues: 25.2060 32.6910 34.5276 40 H Isotropic = 30.9987 Anisotropy = 8.5686 XX= 34.0681 YX= 2.0604 ZX= 4.8050 XY= -0.0624 YY= 25.1292 ZY= 1.3996 XZ= 0.3613 YZ= 0.8161 ZZ= 33.7986 Eigenvalues: 24.9361 31.3487 36.7111 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.09086 -10.19133 -10.18820 -10.18570 -10.18550 Alpha occ. eigenvalues -- -10.18438 -10.18382 -10.18332 -10.18320 -10.18295 Alpha occ. eigenvalues -- -10.18288 -10.18272 -10.18213 -10.18174 -10.18159 Alpha occ. eigenvalues -- -10.18105 -10.18063 -10.17988 -10.17931 -10.14225 Alpha occ. eigenvalues -- -10.11431 -6.58146 -4.74359 -4.74230 -4.74061 Alpha occ. eigenvalues -- -0.87445 -0.86699 -0.86454 -0.79240 -0.76029 Alpha occ. eigenvalues -- -0.75891 -0.75681 -0.75556 -0.75172 -0.72685 Alpha occ. eigenvalues -- -0.66853 -0.62226 -0.61637 -0.61530 -0.60948 Alpha occ. eigenvalues -- -0.60435 -0.59418 -0.54915 -0.53120 -0.52759 Alpha occ. eigenvalues -- -0.50359 -0.46968 -0.46640 -0.46448 -0.46068 Alpha occ. eigenvalues -- -0.45923 -0.45266 -0.43564 -0.43324 -0.43119 Alpha occ. eigenvalues -- -0.43055 -0.41806 -0.41078 -0.38452 -0.38320 Alpha occ. eigenvalues -- -0.37792 -0.37689 -0.37575 -0.36220 -0.35651 Alpha occ. eigenvalues -- -0.35617 -0.35324 -0.33774 -0.33156 -0.32387 Alpha occ. eigenvalues -- -0.27480 -0.26954 -0.26696 -0.26454 -0.26259 Alpha occ. eigenvalues -- -0.26024 -0.16304 Alpha virt. eigenvalues -- -0.04310 -0.03443 -0.03158 -0.02813 -0.01884 Alpha virt. eigenvalues -- -0.01602 -0.00536 0.00512 0.00671 0.01305 Alpha virt. eigenvalues -- 0.02194 0.02567 0.02750 0.03399 0.03702 Alpha virt. eigenvalues -- 0.03935 0.04365 0.04920 0.05445 0.05570 Alpha virt. eigenvalues -- 0.05743 0.06613 0.06893 0.07256 0.07324 Alpha virt. eigenvalues -- 0.07920 0.08301 0.08419 0.09007 0.09085 Alpha virt. eigenvalues -- 0.09812 0.10220 0.10246 0.10556 0.11010 Alpha virt. eigenvalues -- 0.11108 0.11382 0.11614 0.11847 0.12085 Alpha virt. eigenvalues -- 0.12545 0.12578 0.13199 0.13740 0.13905 Alpha virt. eigenvalues -- 0.14020 0.14327 0.14542 0.15087 0.15324 Alpha virt. eigenvalues -- 0.15400 0.15848 0.16272 0.16427 0.16691 Alpha virt. eigenvalues -- 0.16799 0.16883 0.17208 0.17551 0.17899 Alpha virt. eigenvalues -- 0.18198 0.18462 0.18789 0.18915 0.19251 Alpha virt. eigenvalues -- 0.19544 0.19661 0.20132 0.20438 0.20518 Alpha virt. eigenvalues -- 0.20639 0.21055 0.21096 0.21469 0.21687 Alpha virt. eigenvalues -- 0.21845 0.22051 0.22504 0.22772 0.23079 Alpha virt. eigenvalues -- 0.23310 0.23435 0.23774 0.24520 0.24655 Alpha virt. eigenvalues -- 0.24815 0.25066 0.25218 0.25734 0.25955 Alpha virt. eigenvalues -- 0.26341 0.26564 0.27015 0.27164 0.27452 Alpha virt. eigenvalues -- 0.27599 0.27668 0.27778 0.28288 0.28987 Alpha virt. eigenvalues -- 0.29102 0.29348 0.29510 0.29985 0.30423 Alpha virt. eigenvalues -- 0.30885 0.31222 0.31415 0.31767 0.32155 Alpha virt. eigenvalues -- 0.32632 0.33250 0.33534 0.33638 0.33953 Alpha virt. eigenvalues -- 0.34377 0.35341 0.35732 0.36479 0.37345 Alpha virt. eigenvalues -- 0.37803 0.39084 0.39530 0.40204 0.41033 Alpha virt. eigenvalues -- 0.42514 0.43665 0.44758 0.45789 0.46330 Alpha virt. eigenvalues -- 0.47146 0.48059 0.48991 0.49230 0.49493 Alpha virt. eigenvalues -- 0.50061 0.50660 0.50808 0.51082 0.51366 Alpha virt. eigenvalues -- 0.51620 0.51847 0.51994 0.52827 0.53138 Alpha virt. eigenvalues -- 0.53557 0.54416 0.55206 0.55455 0.55846 Alpha virt. eigenvalues -- 0.56144 0.56784 0.56949 0.57082 0.58374 Alpha virt. eigenvalues -- 0.58627 0.58805 0.59127 0.60003 0.60815 Alpha virt. eigenvalues -- 0.60966 0.61487 0.62508 0.62558 0.62795 Alpha virt. eigenvalues -- 0.63526 0.63809 0.64347 0.64519 0.64622 Alpha virt. eigenvalues -- 0.65157 0.65240 0.65358 0.65635 0.66411 Alpha virt. eigenvalues -- 0.66475 0.67188 0.67453 0.67740 0.68198 Alpha virt. eigenvalues -- 0.68518 0.68625 0.69047 0.69103 0.69809 Alpha virt. eigenvalues -- 0.70165 0.70757 0.71046 0.71542 0.71727 Alpha virt. eigenvalues -- 0.72338 0.72637 0.72889 0.73831 0.74420 Alpha virt. eigenvalues -- 0.74595 0.75178 0.75637 0.75875 0.76401 Alpha virt. eigenvalues -- 0.76789 0.77047 0.77316 0.77621 0.78031 Alpha virt. eigenvalues -- 0.78297 0.78793 0.79123 0.79491 0.79962 Alpha virt. eigenvalues -- 0.79976 0.80617 0.80912 0.81045 0.81670 Alpha virt. eigenvalues -- 0.81832 0.82070 0.82240 0.82491 0.83087 Alpha virt. eigenvalues -- 0.83451 0.83704 0.84002 0.84174 0.84305 Alpha virt. eigenvalues -- 0.85165 0.85565 0.86159 0.87221 0.87665 Alpha virt. eigenvalues -- 0.88475 0.89580 0.90334 0.91806 0.92093 Alpha virt. eigenvalues -- 0.92959 0.93854 0.94685 0.95177 0.95949 Alpha virt. eigenvalues -- 0.96284 0.97396 0.97705 0.98169 0.98831 Alpha virt. eigenvalues -- 0.99483 1.00295 1.00904 1.01675 1.02815 Alpha virt. eigenvalues -- 1.03847 1.05089 1.06193 1.07526 1.08478 Alpha virt. eigenvalues -- 1.08735 1.10219 1.12387 1.13758 1.14457 Alpha virt. eigenvalues -- 1.15302 1.16246 1.16747 1.17545 1.17656 Alpha virt. eigenvalues -- 1.19307 1.19885 1.20219 1.20537 1.22021 Alpha virt. eigenvalues -- 1.22908 1.23181 1.23677 1.24793 1.25388 Alpha virt. eigenvalues -- 1.26036 1.26363 1.26938 1.27712 1.28423 Alpha virt. eigenvalues -- 1.29885 1.30364 1.31689 1.32253 1.33047 Alpha virt. eigenvalues -- 1.33162 1.33832 1.33946 1.34787 1.35301 Alpha virt. eigenvalues -- 1.35577 1.36288 1.36338 1.36817 1.36981 Alpha virt. eigenvalues -- 1.37273 1.37770 1.38094 1.38883 1.39520 Alpha virt. eigenvalues -- 1.40643 1.40884 1.42000 1.43760 1.44494 Alpha virt. eigenvalues -- 1.46068 1.46935 1.48076 1.49435 1.49679 Alpha virt. eigenvalues -- 1.50684 1.52618 1.54663 1.55156 1.55757 Alpha virt. eigenvalues -- 1.56143 1.56970 1.57478 1.57619 1.58469 Alpha virt. eigenvalues -- 1.58944 1.59281 1.60051 1.60987 1.61371 Alpha virt. eigenvalues -- 1.62789 1.63497 1.65465 1.65944 1.66665 Alpha virt. eigenvalues -- 1.67695 1.67865 1.68416 1.69916 1.73329 Alpha virt. eigenvalues -- 1.74110 1.75849 1.77327 1.78812 1.79788 Alpha virt. eigenvalues -- 1.80707 1.80829 1.81866 1.83714 1.86966 Alpha virt. eigenvalues -- 1.89363 1.91497 1.92045 1.93367 1.95876 Alpha virt. eigenvalues -- 1.97809 1.98621 2.00698 2.01541 2.02074 Alpha virt. eigenvalues -- 2.07446 2.08861 2.10864 2.11428 2.14785 Alpha virt. eigenvalues -- 2.15622 2.16801 2.19571 2.21559 2.23570 Alpha virt. eigenvalues -- 2.24570 2.25794 2.26644 2.28408 2.30746 Alpha virt. eigenvalues -- 2.31638 2.32861 2.33745 2.34953 2.36122 Alpha virt. eigenvalues -- 2.36655 2.37349 2.37566 2.38465 2.41548 Alpha virt. eigenvalues -- 2.44054 2.45330 2.48129 2.50484 2.50697 Alpha virt. eigenvalues -- 2.53974 2.55452 2.57590 2.58214 2.61442 Alpha virt. eigenvalues -- 2.63413 2.66485 2.66567 2.66708 2.67106 Alpha virt. eigenvalues -- 2.68233 2.69375 2.69713 2.70192 2.71487 Alpha virt. eigenvalues -- 2.72166 2.73241 2.73903 2.74157 2.75037 Alpha virt. eigenvalues -- 2.75738 2.76299 2.76794 2.77246 2.77769 Alpha virt. eigenvalues -- 2.78285 2.82179 2.83795 2.83898 2.84185 Alpha virt. eigenvalues -- 2.84337 2.84717 2.84864 2.85270 2.85840 Alpha virt. eigenvalues -- 2.87139 2.87454 2.88901 2.90917 2.92185 Alpha virt. eigenvalues -- 2.92369 2.93399 2.93980 2.95383 2.96422 Alpha virt. eigenvalues -- 2.97409 2.98897 2.99423 3.00119 3.02319 Alpha virt. eigenvalues -- 3.03864 3.04948 3.06744 3.10354 3.11092 Alpha virt. eigenvalues -- 3.11456 3.11962 3.12747 3.13058 3.13938 Alpha virt. eigenvalues -- 3.15162 3.16039 3.16564 3.17176 3.18264 Alpha virt. eigenvalues -- 3.19335 3.20077 3.21590 3.22960 3.23183 Alpha virt. eigenvalues -- 3.23592 3.24425 3.25320 3.27397 3.27531 Alpha virt. eigenvalues -- 3.27869 3.28973 3.30032 3.30528 3.30779 Alpha virt. eigenvalues -- 3.31005 3.31442 3.32007 3.32267 3.33174 Alpha virt. eigenvalues -- 3.33929 3.34745 3.34979 3.36589 3.37515 Alpha virt. eigenvalues -- 3.38411 3.39300 3.39465 3.40500 3.41394 Alpha virt. eigenvalues -- 3.42927 3.43247 3.44083 3.44465 3.46086 Alpha virt. eigenvalues -- 3.46919 3.48060 3.49443 3.50222 3.50713 Alpha virt. eigenvalues -- 3.51547 3.51925 3.52056 3.53037 3.54488 Alpha virt. eigenvalues -- 3.55416 3.56251 3.57253 3.57994 3.58276 Alpha virt. eigenvalues -- 3.58513 3.58607 3.59888 3.60200 3.60584 Alpha virt. eigenvalues -- 3.61292 3.61596 3.62321 3.63472 3.63979 Alpha virt. eigenvalues -- 3.64228 3.64830 3.65114 3.67138 3.68648 Alpha virt. eigenvalues -- 3.69285 3.70893 3.71656 3.72651 3.74748 Alpha virt. eigenvalues -- 3.75141 3.75414 3.75575 3.76012 3.76675 Alpha virt. eigenvalues -- 3.77136 3.77578 3.77968 3.78732 3.79482 Alpha virt. eigenvalues -- 3.80034 3.82250 3.83774 3.85431 3.86269 Alpha virt. eigenvalues -- 3.86957 3.87544 3.88219 3.90006 3.90756 Alpha virt. eigenvalues -- 3.91478 3.91760 3.92832 3.93216 3.94477 Alpha virt. eigenvalues -- 3.95199 3.95675 3.96092 3.96562 3.96907 Alpha virt. eigenvalues -- 3.97899 3.98947 3.99045 3.99961 4.01434 Alpha virt. eigenvalues -- 4.04949 4.06178 4.06857 4.13819 4.20139 Alpha virt. eigenvalues -- 4.23216 4.24422 4.28724 4.45238 4.46929 Alpha virt. eigenvalues -- 4.48376 4.49272 4.52706 4.53406 4.53532 Alpha virt. eigenvalues -- 4.63631 4.65239 4.65320 4.79558 4.81580 Alpha virt. eigenvalues -- 4.82226 4.83469 4.83946 4.84410 5.27848 Alpha virt. eigenvalues -- 5.28046 5.28828 7.66082 14.42870 14.49208 Alpha virt. eigenvalues -- 14.54432 23.67082 23.69420 23.69908 23.89684 Alpha virt. eigenvalues -- 23.99514 23.99625 24.00056 24.00483 24.00629 Alpha virt. eigenvalues -- 24.01001 24.05140 24.06751 24.07303 24.08680 Alpha virt. eigenvalues -- 24.09234 24.09903 24.11274 24.12156 24.12810 Alpha virt. eigenvalues -- 24.13337 163.88623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 18.427389 -0.570558 -0.445035 0.598021 -0.210328 0.230187 2 C -0.570558 8.641829 -0.377361 -1.017215 -0.617169 -0.195559 3 C -0.445035 -0.377361 6.720325 -0.706999 0.008154 0.192086 4 C 0.598021 -1.017215 -0.706999 7.325028 0.342427 -0.132888 5 C -0.210328 -0.617169 0.008154 0.342427 5.426439 0.367661 6 C 0.230187 -0.195559 0.192086 -0.132888 0.367661 6.622181 7 C -1.017356 0.123702 0.033208 -0.141164 0.246738 -0.960969 8 H -0.065117 -0.006825 0.000512 -0.007861 0.024276 -0.091526 9 H -0.003482 0.006424 0.002310 0.006698 -0.052867 0.386340 10 H -0.000583 0.006817 -0.001131 -0.048806 0.414138 -0.035500 11 H -0.002197 0.011798 -0.013586 0.386606 -0.059610 0.005398 12 H -0.072392 -0.044402 0.427370 -0.085239 0.039699 -0.008879 13 C 0.038852 -1.096990 0.399899 0.221708 -0.026770 0.019222 14 C -0.212108 0.479739 -0.159627 -0.077490 -0.005820 0.020949 15 C -0.134627 0.254999 -0.074750 -0.017656 -0.004021 0.010709 16 C -0.126525 -0.014815 -0.000111 0.007436 0.003450 -0.006932 17 C 0.311515 -0.058786 -0.024298 -0.033037 0.010278 -0.033193 18 C -0.975875 0.642318 -0.075750 -0.175359 0.051394 -0.110775 19 H -0.029178 -0.066938 0.013894 0.035241 0.000187 0.002729 20 H 0.000702 -0.001811 0.000657 0.000637 0.000035 0.000014 21 H -0.001802 0.000251 -0.000030 -0.000014 -0.000000 0.000011 22 H -0.003135 -0.000643 0.000283 0.000026 0.000001 -0.000021 23 H -0.008191 -0.019159 0.006011 0.001117 -0.000019 0.000329 24 C -0.914615 -1.340334 0.466894 0.114032 0.061216 -0.249832 25 C 0.056396 0.442239 -0.118102 -0.054485 -0.013707 0.195233 26 C -0.995697 0.192554 -0.048047 -0.049798 0.044925 -0.144639 27 C 0.165570 0.031343 -0.016335 0.005822 -0.006621 0.060053 28 C -0.409557 -0.065587 0.051066 -0.019521 0.010783 -0.116228 29 C 0.256722 0.392337 -0.101590 0.009931 -0.031111 0.158431 30 H -0.005674 0.002273 -0.007492 -0.000165 -0.001146 -0.000211 31 H 0.004739 0.000700 -0.000189 0.000027 -0.000016 0.000049 32 H -0.001770 0.000375 -0.000020 -0.000005 0.000008 -0.000075 33 H 0.004562 0.000474 -0.000204 0.000028 -0.000033 -0.000394 34 H 0.027558 0.005300 -0.003027 0.001109 -0.001690 0.007468 35 C -0.018511 0.228833 -0.010222 -0.144673 0.012938 -0.003188 36 C -0.402522 -0.284486 0.057373 0.000410 0.003320 -0.008091 37 H 0.037851 0.006951 -0.001885 -0.000708 -0.000252 0.000090 38 H -0.056065 -0.002805 -0.000819 -0.000343 0.000267 -0.000271 39 H -0.011022 0.014837 -0.001620 -0.000283 -0.000239 0.000389 40 H -0.046893 0.115497 -0.030475 -0.024227 -0.003020 0.003117 7 8 9 10 11 12 1 P -1.017356 -0.065117 -0.003482 -0.000583 -0.002197 -0.072392 2 C 0.123702 -0.006825 0.006424 0.006817 0.011798 -0.044402 3 C 0.033208 0.000512 0.002310 -0.001131 -0.013586 0.427370 4 C -0.141164 -0.007861 0.006698 -0.048806 0.386606 -0.085239 5 C 0.246738 0.024276 -0.052867 0.414138 -0.059610 0.039699 6 C -0.960969 -0.091526 0.386340 -0.035500 0.005398 -0.008879 7 C 6.761992 0.447283 -0.009503 0.000805 0.008015 0.040137 8 H 0.447283 0.557956 -0.004300 -0.000449 0.000092 0.000132 9 H -0.009503 -0.004300 0.586434 -0.005713 -0.000400 0.000090 10 H 0.000805 -0.000449 -0.005713 0.588885 -0.005745 -0.000400 11 H 0.008015 0.000092 -0.000400 -0.005745 0.585473 -0.004111 12 H 0.040137 0.000132 0.000090 -0.000400 -0.004111 0.524957 13 C 0.000697 -0.000834 0.000395 0.000489 0.000143 0.001701 14 C -0.008195 -0.002835 -0.000132 -0.000020 -0.000011 -0.003665 15 C -0.033289 -0.000508 -0.000010 -0.000003 0.000016 -0.001213 16 C 0.014129 -0.000105 0.000008 0.000001 -0.000001 0.000568 17 C 0.031021 -0.000979 -0.000061 -0.000043 -0.000247 0.001390 18 C 0.218877 0.000887 -0.000050 -0.000187 -0.000138 0.008671 19 H 0.002034 -0.000066 -0.000015 0.000008 -0.000030 -0.001202 20 H 0.000232 0.000001 0.000000 -0.000000 -0.000000 0.000011 21 H -0.000017 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000060 -0.000000 0.000000 0.000000 -0.000000 0.000000 23 H 0.001489 -0.000009 -0.000000 0.000000 -0.000000 -0.000002 24 C 0.576736 0.001111 0.000376 0.000200 0.000196 0.004055 25 C -0.191438 -0.029342 -0.000127 -0.000134 0.000164 0.001786 26 C 0.304015 0.053005 0.000996 -0.000056 0.000035 0.001519 27 C -0.080899 -0.007128 -0.000017 0.000004 -0.000004 -0.000309 28 C 0.192322 0.009176 0.000046 -0.000007 0.000006 0.000688 29 C -0.288879 -0.006576 0.000147 0.000024 -0.000009 -0.001232 30 H -0.010516 -0.000230 0.000000 -0.000000 -0.000000 -0.000102 31 H -0.000598 -0.000025 -0.000000 0.000000 -0.000000 -0.000000 32 H -0.000183 0.000016 -0.000000 -0.000000 -0.000000 0.000000 33 H -0.001064 -0.000081 -0.000001 0.000000 -0.000000 -0.000000 34 H -0.018414 -0.002680 0.000011 -0.000000 -0.000000 -0.000031 35 C 0.054267 -0.003864 -0.000065 0.000114 0.000204 0.024962 36 C 0.008209 0.000445 0.000004 0.000006 -0.000052 0.002915 37 H -0.001798 0.000001 -0.000000 -0.000000 -0.000000 -0.000232 38 H 0.003243 0.000002 0.000000 0.000000 0.000000 0.000204 39 H -0.001280 -0.000002 -0.000000 -0.000000 -0.000000 -0.000186 40 H -0.004651 0.000061 -0.000001 -0.000001 0.000037 -0.000150 13 14 15 16 17 18 1 P 0.038852 -0.212108 -0.134627 -0.126525 0.311515 -0.975875 2 C -1.096990 0.479739 0.254999 -0.014815 -0.058786 0.642318 3 C 0.399899 -0.159627 -0.074750 -0.000111 -0.024298 -0.075750 4 C 0.221708 -0.077490 -0.017656 0.007436 -0.033037 -0.175359 5 C -0.026770 -0.005820 -0.004021 0.003450 0.010278 0.051394 6 C 0.019222 0.020949 0.010709 -0.006932 -0.033193 -0.110775 7 C 0.000697 -0.008195 -0.033289 0.014129 0.031021 0.218877 8 H -0.000834 -0.002835 -0.000508 -0.000105 -0.000979 0.000887 9 H 0.000395 -0.000132 -0.000010 0.000008 -0.000061 -0.000050 10 H 0.000489 -0.000020 -0.000003 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0.038237 0.023162 0.200527 27 C -0.134251 0.052637 0.026885 0.000035 0.000113 -0.014360 28 C 0.218290 -0.023080 -0.003598 0.001589 0.005554 0.038237 29 C -0.249843 0.141393 0.155401 0.012623 -0.057812 -0.046673 30 H -0.000985 0.001632 0.000223 -0.000264 0.000107 -0.000902 31 H -0.000326 0.000293 0.000103 -0.000001 -0.000000 -0.000010 32 H -0.000038 0.000207 -0.000030 0.000002 0.000003 0.000044 33 H 0.001179 -0.000816 -0.000108 -0.000180 0.000108 -0.000044 34 H -0.000269 0.004791 -0.000239 -0.004589 0.005389 -0.010780 35 C -0.470422 0.189930 0.096281 0.021768 0.018527 0.223864 36 C 0.312856 -0.059480 -0.046713 0.007144 0.007012 -0.029044 37 H -0.011711 0.000197 -0.002640 -0.000767 0.001847 -0.000975 38 H 0.018853 -0.009528 -0.008601 0.000714 -0.000004 0.001170 39 H -0.035547 0.018080 0.043673 0.002287 -0.007060 0.006840 40 H -0.015752 0.015295 0.004751 -0.000295 -0.003465 -0.002820 19 20 21 22 23 24 1 P -0.029178 0.000702 -0.001802 -0.003135 -0.008191 -0.914615 2 C -0.066938 -0.001811 0.000251 -0.000643 -0.019159 -1.340334 3 C 0.013894 0.000657 -0.000030 0.000283 0.006011 0.466894 4 C 0.035241 0.000637 -0.000014 0.000026 0.001117 0.114032 5 C 0.000187 0.000035 -0.000000 0.000001 -0.000019 0.061216 6 C 0.002729 0.000014 0.000011 -0.000021 0.000329 -0.249832 7 C 0.002034 0.000232 -0.000017 0.000060 0.001489 0.576736 8 H -0.000066 0.000001 -0.000000 -0.000000 -0.000009 0.001111 9 H -0.000015 0.000000 0.000000 0.000000 -0.000000 0.000376 10 H 0.000008 -0.000000 -0.000000 0.000000 0.000000 0.000200 11 H -0.000030 -0.000000 0.000000 -0.000000 -0.000000 0.000196 12 H -0.001202 0.000011 -0.000000 0.000000 -0.000002 0.004055 13 C 0.060980 0.013931 0.006388 0.026527 0.027131 0.920476 14 C -0.005596 0.001355 0.003248 0.002605 0.391142 -0.470162 15 C -0.009073 0.009411 -0.044417 0.365469 -0.088278 -0.512258 16 C 0.017476 -0.057086 0.409513 -0.063815 0.014689 -0.052951 17 C -0.084402 0.387371 -0.037827 0.006177 -0.000716 -0.014493 18 C 0.372660 -0.018764 0.000031 0.000717 -0.008881 -0.148032 19 H 0.569852 -0.004227 -0.000485 0.000094 0.000325 0.012546 20 H -0.004227 0.587754 -0.005774 -0.000396 0.000090 0.000251 21 H -0.000485 -0.005774 0.590697 -0.005864 -0.000459 0.000275 22 H 0.000094 -0.000396 -0.005864 0.587776 -0.003739 0.004186 23 H 0.000325 0.000090 -0.000459 -0.003739 0.562886 0.029523 24 C 0.012546 0.000251 0.000275 0.004186 0.029523 9.889860 25 C -0.008982 -0.000103 0.000099 -0.001818 -0.002559 -1.011612 26 C -0.003248 0.000051 -0.000126 -0.000585 -0.013644 0.665565 27 C 0.000028 0.000001 0.000007 -0.000109 -0.001070 -1.192090 28 C -0.000710 -0.000006 -0.000005 -0.000031 -0.007523 1.295498 29 C -0.000991 -0.000035 0.000031 -0.000587 0.003277 -2.627579 30 H -0.000007 -0.000000 0.000000 -0.000000 -0.000227 -0.078873 31 H -0.000000 -0.000000 0.000000 -0.000000 -0.000010 0.007426 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.002168 33 H 0.000000 -0.000000 0.000000 -0.000001 0.000001 0.019066 34 H -0.000061 -0.000019 0.000003 0.000000 -0.000754 -0.086071 35 C -0.007870 0.000033 0.000179 -0.000462 -0.007468 -0.537847 36 C 0.002936 -0.000029 -0.000041 0.000763 0.000075 0.281919 37 H 0.000007 0.000000 -0.000000 -0.000003 0.000080 -0.011276 38 H 0.000004 0.000000 -0.000000 0.000013 0.000850 0.062250 39 H -0.000074 -0.000007 0.000004 -0.000069 -0.003179 -0.034127 40 H -0.000339 -0.000001 0.000000 -0.000001 -0.000283 -0.062367 25 26 27 28 29 30 1 P 0.056396 -0.995697 0.165570 -0.409557 0.256722 -0.005674 2 C 0.442239 0.192554 0.031343 -0.065587 0.392337 0.002273 3 C -0.118102 -0.048047 -0.016335 0.051066 -0.101590 -0.007492 4 C -0.054485 -0.049798 0.005822 -0.019521 0.009931 -0.000165 5 C -0.013707 0.044925 -0.006621 0.010783 -0.031111 -0.001146 6 C 0.195233 -0.144639 0.060053 -0.116228 0.158431 -0.000211 7 C -0.191438 0.304015 -0.080899 0.192322 -0.288879 -0.010516 8 H -0.029342 0.053005 -0.007128 0.009176 -0.006576 -0.000230 9 H -0.000127 0.000996 -0.000017 0.000046 0.000147 0.000000 10 H -0.000134 -0.000056 0.000004 -0.000007 0.000024 -0.000000 11 H 0.000164 0.000035 -0.000004 0.000006 -0.000009 -0.000000 12 H 0.001786 0.001519 -0.000309 0.000688 -0.001232 -0.000102 13 C -0.486638 -0.408265 -0.134251 0.218290 -0.249843 -0.000985 14 C 0.172748 0.176437 0.052637 -0.023080 0.141393 0.001632 15 C 0.126796 0.063473 0.026885 -0.003598 0.155401 0.000223 16 C 0.033860 0.038237 0.000035 0.001589 0.012623 -0.000264 17 C -0.025241 0.023162 0.000113 0.005554 -0.057812 0.000107 18 C 0.114132 0.200527 -0.014360 0.038237 -0.046673 -0.000902 19 H -0.008982 -0.003248 0.000028 -0.000710 -0.000991 -0.000007 20 H -0.000103 0.000051 0.000001 -0.000006 -0.000035 -0.000000 21 H 0.000099 -0.000126 0.000007 -0.000005 0.000031 0.000000 22 H -0.001818 -0.000585 -0.000109 -0.000031 -0.000587 -0.000000 23 H -0.002559 -0.013644 -0.001070 -0.007523 0.003277 -0.000227 24 C -1.011612 0.665565 -1.192090 1.295498 -2.627579 -0.078873 25 C 7.951404 -2.381781 0.693513 -1.183188 1.548366 0.036037 26 C -2.381781 9.114514 -0.370044 0.977437 -1.344774 -0.024089 27 C 0.693513 -0.370044 5.782020 -0.302836 0.980936 0.038977 28 C -1.183188 0.977437 -0.302836 7.992951 -2.508135 -0.108300 29 C 1.548366 -1.344774 0.980936 -2.508135 9.349587 0.451525 30 H 0.036037 -0.024089 0.038977 -0.108300 0.451525 0.549607 31 H 0.001490 0.014541 -0.061008 0.403685 -0.036548 -0.003777 32 H 0.001240 -0.046352 0.420800 -0.056373 0.015740 -0.000436 33 H -0.039406 0.409204 -0.068646 0.016743 -0.005576 0.000111 34 H 0.523089 -0.189949 0.037186 -0.031885 0.050032 0.000226 35 C 0.231602 0.027256 0.051465 -0.056665 0.278517 0.027196 36 C -0.079365 -0.016088 -0.016470 0.070842 -0.073437 0.001067 37 H 0.000058 -0.000666 0.000284 -0.000690 0.001234 0.000213 38 H -0.001332 0.006942 -0.004274 -0.005713 -0.019215 -0.001703 39 H 0.004526 -0.001380 0.000855 -0.002174 0.011599 0.000105 40 H 0.005819 0.001574 0.000032 0.001427 0.013778 -0.000337 31 32 33 34 35 36 1 P 0.004739 -0.001770 0.004562 0.027558 -0.018511 -0.402522 2 C 0.000700 0.000375 0.000474 0.005300 0.228833 -0.284486 3 C -0.000189 -0.000020 -0.000204 -0.003027 -0.010222 0.057373 4 C 0.000027 -0.000005 0.000028 0.001109 -0.144673 0.000410 5 C -0.000016 0.000008 -0.000033 -0.001690 0.012938 0.003320 6 C 0.000049 -0.000075 -0.000394 0.007468 -0.003188 -0.008091 7 C -0.000598 -0.000183 -0.001064 -0.018414 0.054267 0.008209 8 H -0.000025 0.000016 -0.000081 -0.002680 -0.003864 0.000445 9 H -0.000000 -0.000000 -0.000001 0.000011 -0.000065 0.000004 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000114 0.000006 11 H -0.000000 -0.000000 -0.000000 -0.000000 0.000204 -0.000052 12 H -0.000000 0.000000 -0.000000 -0.000031 0.024962 0.002915 13 C -0.000326 -0.000038 0.001179 -0.000269 -0.470422 0.312856 14 C 0.000293 0.000207 -0.000816 0.004791 0.189930 -0.059480 15 C 0.000103 -0.000030 -0.000108 -0.000239 0.096281 -0.046713 16 C -0.000001 0.000002 -0.000180 -0.004589 0.021768 0.007144 17 C -0.000000 0.000003 0.000108 0.005389 0.018527 0.007012 18 C -0.000010 0.000044 -0.000044 -0.010780 0.223864 -0.029044 19 H -0.000000 -0.000000 0.000000 -0.000061 -0.007870 0.002936 20 H -0.000000 0.000000 -0.000000 -0.000019 0.000033 -0.000029 21 H 0.000000 -0.000000 0.000000 0.000003 0.000179 -0.000041 22 H -0.000000 0.000000 -0.000001 0.000000 -0.000462 0.000763 23 H -0.000010 -0.000001 0.000001 -0.000754 -0.007468 0.000075 24 C 0.007426 0.002168 0.019066 -0.086071 -0.537847 0.281919 25 C 0.001490 0.001240 -0.039406 0.523089 0.231602 -0.079365 26 C 0.014541 -0.046352 0.409204 -0.189949 0.027256 -0.016088 27 C -0.061008 0.420800 -0.068646 0.037186 0.051465 -0.016470 28 C 0.403685 -0.056373 0.016743 -0.031885 -0.056665 0.070842 29 C -0.036548 0.015740 -0.005576 0.050032 0.278517 -0.073437 30 H -0.003777 -0.000436 0.000111 0.000226 0.027196 0.001067 31 H 0.588141 -0.005771 -0.000391 0.000109 0.000674 -0.000522 32 H -0.005771 0.590023 -0.005492 -0.000471 0.000035 0.000008 33 H -0.000391 -0.005492 0.587920 -0.003468 0.000206 -0.000013 34 H 0.000109 -0.000471 -0.003468 0.562861 0.000413 -0.000396 35 C 0.000674 0.000035 0.000206 0.000413 6.315384 -0.178995 36 C -0.000522 0.000008 -0.000013 -0.000396 -0.178995 6.009040 37 H 0.000000 0.000000 0.000000 0.000004 -0.062517 0.408126 38 H -0.000027 -0.000000 -0.000001 -0.000034 -0.127922 0.489888 39 H 0.000001 -0.000000 0.000000 0.000002 -0.000716 0.359298 40 H 0.000005 0.000000 -0.000000 -0.000024 0.424965 -0.081670 37 38 39 40 1 P 0.037851 -0.056065 -0.011022 -0.046893 2 C 0.006951 -0.002805 0.014837 0.115497 3 C -0.001885 -0.000819 -0.001620 -0.030475 4 C -0.000708 -0.000343 -0.000283 -0.024227 5 C -0.000252 0.000267 -0.000239 -0.003020 6 C 0.000090 -0.000271 0.000389 0.003117 7 C -0.001798 0.003243 -0.001280 -0.004651 8 H 0.000001 0.000002 -0.000002 0.000061 9 H -0.000000 0.000000 -0.000000 -0.000001 10 H -0.000000 0.000000 -0.000000 -0.000001 11 H -0.000000 0.000000 -0.000000 0.000037 12 H -0.000232 0.000204 -0.000186 -0.000150 13 C -0.011711 0.018853 -0.035547 -0.015752 14 C 0.000197 -0.009528 0.018080 0.015295 15 C -0.002640 -0.008601 0.043673 0.004751 16 C -0.000767 0.000714 0.002287 -0.000295 17 C 0.001847 -0.000004 -0.007060 -0.003465 18 C -0.000975 0.001170 0.006840 -0.002820 19 H 0.000007 0.000004 -0.000074 -0.000339 20 H 0.000000 0.000000 -0.000007 -0.000001 21 H -0.000000 -0.000000 0.000004 0.000000 22 H -0.000003 0.000013 -0.000069 -0.000001 23 H 0.000080 0.000850 -0.003179 -0.000283 24 C -0.011276 0.062250 -0.034127 -0.062367 25 C 0.000058 -0.001332 0.004526 0.005819 26 C -0.000666 0.006942 -0.001380 0.001574 27 C 0.000284 -0.004274 0.000855 0.000032 28 C -0.000690 -0.005713 -0.002174 0.001427 29 C 0.001234 -0.019215 0.011599 0.013778 30 H 0.000213 -0.001703 0.000105 -0.000337 31 H 0.000000 -0.000027 0.000001 0.000005 32 H 0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000001 0.000000 -0.000000 34 H 0.000004 -0.000034 0.000002 -0.000024 35 C -0.062517 -0.127922 -0.000716 0.424965 36 C 0.408126 0.489888 0.359298 -0.081670 37 H 0.603735 -0.049552 -0.022755 -0.008009 38 H -0.049552 0.641231 -0.045680 -0.001828 39 H -0.022755 -0.045680 0.571406 0.006921 40 H -0.008009 -0.001828 0.006921 0.597846 Mulliken charges: 1 1 P 1.580751 2 C 0.179855 3 C -0.161338 4 C -0.318369 5 C -0.033894 6 C -0.183479 7 C -0.298998 8 H 0.136386 9 H 0.086465 10 H 0.087287 11 H 0.087960 12 H 0.142893 13 C 1.100313 14 C -0.562629 15 C -0.318082 16 C -0.082810 17 C -0.297355 18 C -0.544892 19 H 0.132491 20 H 0.085720 21 H 0.086126 22 H 0.086583 23 H 0.127155 24 C 0.928693 25 C -0.511237 26 C -0.276740 27 C -0.072092 28 C -0.384529 29 C -0.431027 30 H 0.136136 31 H 0.087237 32 H 0.086349 33 H 0.086314 34 H 0.129302 35 C -0.598208 36 C -0.746241 37 H 0.115758 38 H 0.110087 39 H 0.126575 40 H 0.095484 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.580751 2 C 0.179855 3 C -0.018445 4 C -0.230409 5 C 0.053392 6 C -0.097014 7 C -0.162612 13 C 1.100313 14 C -0.435474 15 C -0.231499 16 C 0.003316 17 C -0.211635 18 C -0.412401 24 C 0.928693 25 C -0.381936 26 C -0.190426 27 C 0.014257 28 C -0.297292 29 C -0.294892 35 C -0.502724 36 C -0.393821 Electronic spatial extent (au): = 6216.9412 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2294 Y= 0.4291 Z= -2.6381 Tot= 2.6826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.4395 YY= -123.9336 ZZ= -135.3628 XY= -2.3497 XZ= 1.4483 YZ= 2.0968 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4724 YY= 2.9784 ZZ= -8.4508 XY= -2.3497 XZ= 1.4483 YZ= 2.0968 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.4182 YYY= 11.5816 ZZZ= -18.4344 XYY= -23.0339 XXY= -20.9633 XXZ= -18.5885 XZZ= 5.1441 YZZ= 14.7785 YYZ= -18.2933 XYZ= -10.0389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3431.9275 YYYY= -3315.0773 ZZZZ= -1602.6225 XXXY= 12.5193 XXXZ= -24.6065 YYYX= -66.0440 YYYZ= 95.3565 ZZZX= 20.0079 ZZZY= -16.4831 XXYY= -1173.1626 XXZZ= -873.8665 YYZZ= -818.6040 XXYZ= -28.4708 YYXZ= 55.1865 ZZXY= -7.9845 N-N= 1.713708621843D+03 E-N=-6.033536737004D+03 KE= 1.111109449275D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-311+G(2d,p)\C20H19P1\ANZOVINO\25-Sep -2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C20H19P triethylphosphonium ylide \\0,1\P\C,1,1.833749867\C,2,1.399151113,1,118.5882254\C,3,1.390229004, 2,120.4840063,1,179.4583186,0\C,4,1.391230564,3,120.2072591,2,-0.56204 026,0\C,5,1.390649089,4,119.6922229,3,0.37961758,0\C,2,1.39753605,1,12 2.5090675,3,179.1105496,0\H,7,1.081583068,2,120.2457156,1,1.83603861,0 \H,6,1.08362346,5,120.1385309,4,179.5984932,0\H,5,1.083757808,4,120.18 03444,3,-179.7695198,0\H,4,1.08371136,3,119.6596855,2,179.5778842,0\H, 3,1.082459934,2,118.8808178,1,-0.8972179,0\C,1,1.837117217,2,109.69117 62,3,-89.4652217,0\C,13,1.397904236,1,120.3600088,2,-159.5507872,0\C,1 4,1.391520592,13,120.5232695,1,-174.4902136,0\C,15,1.390316733,14,120. 1264574,13,-0.88255005,0\C,16,1.391735726,15,119.7309941,14,0.40824617 ,0\C,13,1.396881335,1,120.545977,2,25.53851926,0\H,18,1.082857325,13,1 19.989887,1,-4.74379701,0\H,17,1.083637464,16,120.1239156,15,-179.6985 579,0\H,16,1.08362132,15,120.1311042,14,-179.4865609,0\H,15,1.08367496 4,14,119.7118727,13,179.3939371,0\H,14,1.08316584,13,120.1532415,1,5.9 0553276,0\C,1,1.873345795,2,103.6490091,3,162.4904355,0\C,24,1.3984069 03,1,124.5303959,2,81.27589592,0\C,25,1.391177259,24,120.5393484,1,-17 9.8247967,0\C,26,1.392330707,25,120.1010558,24,-0.10263854,0\C,27,1.39 0935934,26,119.7967806,25,-0.1812384,0\C,24,1.394945377,1,116.6526745, 2,-99.09424401,0\H,29,1.08530171,24,118.8738473,1,-0.97196543,0\H,28,1 .083866722,27,120.1056572,26,-179.5739712,0\H,27,1.083751071,26,120.05 02163,25,-179.7610478,0\H,26,1.084045657,25,119.8545922,24,-179.897556 2,0\H,25,1.083842973,24,120.1601492,1,0.52416608,0\C,1,1.678329277,2,1 08.4810199,3,32.10463613,0\C,35,1.510283889,1,124.7039632,2,-166.74935 46,0\H,36,1.094688542,35,110.16017,1,153.2957543,0\H,36,1.099684478,35 ,114.7929368,1,-86.37141919,0\H,36,1.094162768,35,111.7849826,1,35.372 25317,0\H,35,1.084856841,1,114.1343384,2,33.87595255,0\\Version=ES64L- G16RevC.01\State=1-A\HF=-1115.1114745\RMSD=1.992e-09\Dipole=-0.8077932 ,0.5111326,0.4473353\Quadrupole=-2.1732322,0.0860979,2.0871343,3.18606 74,4.5738813,-1.2221041\PG=C01 [X(C20H19P1)]\\@ The archive entry for this job was punched. THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 2 hours 56 minutes 26.2 seconds. Elapsed time: 0 days 0 hours 11 minutes 31.0 seconds. File lengths (MBytes): RWF= 270 Int= 0 D2E= 0 Chk= 37 Scr= 1 Normal termination of Gaussian 16 at Fri Sep 25 17:56:17 2026.