Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124562/Gau-31282.inp" -scrdir="/scratch/webmo-13362/124562/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31283. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --------------------------- N,N'-dimesitylethanediimine --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 C 6 B8 5 A7 4 D6 0 H 9 B9 6 A8 5 D7 0 H 9 B10 6 A9 5 D8 0 H 9 B11 6 A10 5 D9 0 H 5 B12 4 A11 3 D10 0 C 4 B13 3 A12 2 D11 0 H 14 B14 4 A13 3 D12 0 H 14 B15 4 A14 3 D13 0 H 14 B16 4 A15 3 D14 0 N 3 B17 2 A16 1 D15 0 C 18 B18 3 A17 2 D16 0 C 19 B19 18 A18 3 D17 0 N 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 23 B23 22 A22 21 D21 0 C 24 B24 23 A23 22 D22 0 C 25 B25 24 A24 23 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 H 28 B28 27 A27 26 D26 0 H 28 B29 27 A28 26 D27 0 H 28 B30 27 A29 26 D28 0 H 26 B31 25 A30 24 D29 0 C 25 B32 24 A31 23 D30 0 H 33 B33 25 A32 24 D31 0 H 33 B34 25 A33 24 D32 0 H 33 B35 25 A34 24 D33 0 H 24 B36 23 A35 22 D34 0 C 23 B37 22 A36 21 D35 0 H 38 B38 23 A37 22 D36 0 H 38 B39 23 A38 22 D37 0 H 38 B40 23 A39 22 D38 0 H 20 B41 19 A40 18 D39 0 H 19 B42 18 A41 3 D40 0 H 1 B43 2 A42 3 D41 0 H 1 B44 2 A43 3 D42 0 H 1 B45 2 A44 3 D43 0 Variables: B1 1.5059 B2 1.41009 B3 1.40843 B4 1.39577 B5 1.39093 B6 1.395 B7 1.08564 B8 1.50769 B9 1.09139 B10 1.09222 B11 1.09483 B12 1.08561 B13 1.51152 B14 1.09328 B15 1.09133 B16 1.09097 B17 1.40907 B18 1.27327 B19 1.46265 B20 1.27329 B21 1.40903 B22 1.41075 B23 1.38869 B24 1.39562 B25 1.39029 B26 1.39639 B27 1.51153 B28 1.0913 B29 1.09099 B30 1.0933 B31 1.08554 B32 1.50772 B33 1.09279 B34 1.09451 B35 1.09115 B36 1.08573 B37 1.50592 B38 1.09221 B39 1.09391 B40 1.09076 B41 1.09426 B42 1.09428 B43 1.09221 B44 1.09392 B45 1.09077 A1 120.29088 A2 120.29177 A3 118.25546 A4 122.58494 A5 117.81402 A6 119.34155 A7 121.24166 A8 111.42183 A9 111.40664 A10 111.08734 A11 118.31654 A12 122.82569 A13 112.36212 A14 111.91646 A15 110.00048 A16 116.69569 A17 121.29253 A18 119.98484 A19 119.99371 A20 121.28797 A21 116.67535 A22 118.98768 A23 121.99305 A24 117.81489 A25 122.59427 A26 118.81825 A27 111.9238 A28 109.99741 A29 112.35989 A30 119.086 A31 120.84318 A32 111.40634 A33 111.14636 A34 111.37572 A35 118.64802 A36 120.27042 A37 110.91021 A38 111.60133 A39 110.75075 A40 116.069 A41 123.93034 A42 110.90902 A43 111.60319 A44 110.75255 D1 177.97788 D2 1.72803 D3 0.74736 D4 -1.82893 D5 -178.57816 D6 178.02061 D7 22.30854 D8 143.0747 D9 -97.44426 D10 -178.66295 D11 -175.23713 D12 -85.52755 D13 35.14218 D14 155.1859 D15 2.80071 D16 -128.70157 D17 -178.56702 D18 179.46519 D19 -178.54482 D20 -128.80007 D21 -178.23248 D22 1.95367 D23 0.36512 D24 -1.73065 D25 177.83967 D26 -142.09332 D27 -22.05281 D28 97.227 D29 177.70474 D30 -179.81762 D31 -46.09667 D32 73.33558 D33 -166.72828 D34 -178.97683 D35 2.83542 D36 -49.73538 D37 68.9196 D38 -170.81844 D39 -1.68296 D40 2.67454 D41 -49.5625 D42 69.09605 D43 -170.64838 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 1.505904 3 6 0 1.217580 0.000000 2.217141 4 6 0 1.217984 0.042912 3.624921 5 6 0 -0.011193 0.047864 4.286194 6 6 0 -1.225709 -0.003057 3.610146 7 6 0 -1.194145 -0.021598 2.215631 8 1 0 -2.128190 -0.037727 1.662543 9 6 0 -2.535152 -0.040591 4.356534 10 1 0 -2.430254 0.360934 5.365942 11 1 0 -3.304885 0.537438 3.840457 12 1 0 -2.906894 -1.066265 4.448472 13 1 0 -0.012437 0.103206 5.370395 14 6 0 2.485677 0.150747 4.441024 15 1 0 2.942959 -0.824174 4.629910 16 1 0 3.236907 0.769157 3.946838 17 1 0 2.267416 0.597406 5.412148 18 7 0 2.398389 0.061511 1.450727 19 6 0 3.344374 -0.772664 1.625344 20 6 0 4.570520 -0.663289 0.835447 21 7 0 5.520690 -1.491213 1.017092 22 6 0 6.725426 -1.392869 0.292995 23 6 0 7.173557 -2.564268 -0.352924 24 6 0 8.374552 -2.531308 -1.049331 25 6 0 9.170966 -1.386189 -1.096141 26 6 0 8.729422 -0.260413 -0.410158 27 6 0 7.517434 -0.228977 0.282662 28 6 0 7.143743 1.024266 1.040599 29 1 0 6.644376 0.796372 1.983804 30 1 0 8.039334 1.605316 1.265450 31 1 0 6.474183 1.672186 0.468598 32 1 0 9.350776 0.629666 -0.401430 33 6 0 10.468627 -1.377983 -1.863746 34 1 0 11.062089 -2.271155 -1.653435 35 1 0 10.288747 -1.356598 -2.943159 36 1 0 11.073402 -0.505020 -1.613184 37 1 0 8.705910 -3.431203 -1.558450 38 6 0 6.346023 -3.821523 -0.304940 39 1 0 6.046204 -4.051989 0.719713 40 1 0 5.423739 -3.718946 -0.884166 41 1 0 6.903986 -4.667104 -0.709201 42 1 0 4.594674 0.141008 0.093877 43 1 0 3.300962 -1.606057 2.333167 44 1 0 0.661774 0.776552 -0.389792 45 1 0 0.362896 -0.950134 -0.402755 46 1 0 -1.006441 0.165742 -0.386494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505904 0.000000 3 C 2.529469 1.410092 0.000000 4 C 3.824314 2.444496 1.408434 0.000000 5 C 4.286476 2.780724 2.406897 1.395773 0.000000 6 C 3.812548 2.435201 2.812496 2.444170 1.390929 7 C 2.517036 1.389302 2.411822 2.794392 2.385672 8 H 2.700864 2.134281 3.391634 3.879989 3.372321 9 C 5.040637 3.815066 4.319913 3.824691 2.526488 10 H 5.901673 4.575620 4.832382 4.054866 2.667532 11 H 5.095117 4.081818 4.834944 4.554927 3.359579 12 H 5.419950 4.271494 4.809059 4.350072 3.106880 13 H 5.371401 3.865889 3.386238 2.136411 1.085614 14 C 5.091563 3.849187 2.564460 1.511522 2.503780 15 H 5.547643 4.370319 3.078580 2.176552 3.099291 16 H 5.162044 4.126418 2.767876 2.169588 3.344484 17 H 5.898255 4.555964 3.415717 2.145449 2.600351 18 N 2.803687 2.399812 1.409071 2.474029 3.721040 19 C 3.797840 3.434547 2.338907 3.030678 4.360415 20 C 4.693354 4.666810 3.686629 4.418074 5.779747 21 N 5.808288 5.739396 4.709627 5.259999 6.607383 22 C 6.874394 6.974424 5.998232 6.595083 7.962624 23 C 7.626267 7.841596 6.975268 7.621646 8.942330 24 C 8.811455 9.114267 8.264357 8.927021 10.268431 25 C 9.339682 9.633212 8.726723 9.358455 10.739556 26 C 8.742932 8.941025 7.962304 8.532032 9.927190 27 C 7.526230 7.619749 6.594149 7.136364 8.531420 28 C 7.291435 7.231783 6.128032 6.538837 7.917092 29 H 6.979786 6.708974 5.489879 5.718977 7.082221 30 H 8.295137 8.201570 7.072417 7.385054 8.738509 31 H 6.703046 6.766628 5.786664 6.343858 7.698867 32 H 9.380545 9.564069 8.567512 9.093848 10.486122 33 C 10.722152 11.083571 10.204624 10.849830 12.234436 34 H 11.413229 11.726439 10.819143 11.407118 12.777895 35 H 10.787069 11.291272 10.524026 11.286144 12.661943 36 H 11.201680 11.515380 10.586012 11.174401 12.568873 37 H 9.486558 9.846639 9.061088 9.747094 11.056747 38 C 7.414110 7.625956 6.875017 7.528243 8.744419 39 H 7.313904 7.320745 6.478929 6.965641 8.137607 40 H 6.635455 6.997138 6.414081 7.223006 8.394043 41 H 8.363603 8.622852 7.917105 8.561512 9.747030 42 H 4.597796 4.808818 3.991603 4.886709 6.228820 43 H 4.349648 3.762995 2.633127 2.954069 4.185706 44 H 1.092207 2.152823 2.776338 4.118923 4.780033 45 H 1.093919 2.162736 2.914977 4.235504 4.808553 46 H 1.090767 2.149783 3.428215 4.588530 4.778957 6 7 8 9 10 6 C 0.000000 7 C 1.394995 0.000000 8 H 2.146819 1.085637 0.000000 9 C 1.507695 2.526286 2.724557 0.000000 10 H 2.160148 3.405695 3.737023 1.091390 0.000000 11 H 2.160590 2.721728 2.541405 1.092219 1.767268 12 H 2.158608 3.001736 3.070126 1.094830 1.762338 13 H 2.140514 3.371135 4.271352 2.722624 2.431519 14 C 3.806363 4.303855 5.389180 5.025184 5.006599 15 H 4.369433 4.856800 5.927928 5.540617 5.551365 16 H 4.541433 4.822509 5.886708 5.842962 5.856383 17 H 3.976140 4.752188 5.812426 4.958429 4.703845 18 N 4.219164 3.674001 4.532619 5.726601 6.223693 19 C 5.041566 4.637962 5.521818 6.524120 6.973052 20 C 6.459963 5.962217 6.778505 7.954644 8.401503 21 N 7.379189 6.977483 7.812464 8.840405 9.249890 22 C 8.726719 8.264171 9.060828 10.202907 10.613063 23 C 9.633971 9.114882 9.847234 11.081830 11.554022 24 C 10.966667 10.417225 11.130130 12.427738 12.894364 25 C 11.495783 10.966561 11.708954 12.983662 13.394001 26 C 10.739353 10.267862 11.055923 12.233572 12.581247 27 C 9.357657 8.925861 9.745703 10.848336 11.186789 28 C 8.815083 8.484981 9.353255 10.286415 10.526634 29 H 8.076033 7.884493 8.817984 9.518092 9.694193 30 H 9.691516 9.423738 10.307077 11.139280 11.312595 31 H 8.483165 8.045140 8.851561 9.960811 10.246578 32 H 11.329391 10.884324 11.682126 12.820403 13.119735 33 C 12.985046 12.429857 13.149556 14.476835 14.888699 34 H 13.558744 13.047814 13.782865 15.032634 15.435118 35 H 13.317679 12.659074 13.309104 14.814512 15.289345 36 H 13.371734 12.860258 13.609952 14.867614 15.225203 37 H 11.709126 11.130148 11.801195 13.147043 13.650702 38 C 9.340220 8.811745 9.486853 10.719144 11.254994 39 H 8.810742 8.420480 9.155542 10.146795 10.625991 40 H 8.844311 8.189964 8.778880 10.214655 10.834874 41 H 10.319983 9.783410 10.422884 11.668917 12.219516 42 H 6.801600 6.167553 6.905763 8.308889 8.785935 43 H 4.969007 4.767632 5.690790 6.372199 6.775959 44 H 4.491090 3.296925 3.557954 5.780629 6.546897 45 H 4.418596 3.184729 3.362061 5.645952 6.542053 46 H 4.006208 2.615604 2.344840 4.987569 5.929238 11 12 13 14 15 11 H 0.000000 12 H 1.760666 0.000000 13 H 3.656430 3.255071 0.000000 14 C 5.834451 5.528200 2.665814 0.000000 15 H 6.443041 5.857671 3.184764 1.093278 0.000000 16 H 6.546759 6.431695 3.609466 1.091328 1.758322 17 H 5.790021 5.519960 2.333175 1.090974 1.757596 18 N 6.201987 6.197127 4.601915 2.992902 3.344877 19 C 7.129918 6.865464 5.104972 3.085143 3.031700 20 C 8.514331 8.314328 6.492824 4.243750 4.131923 21 N 9.485652 9.109288 7.218651 4.861136 4.487994 22 C 10.812850 10.495535 8.568374 6.128978 5.782673 23 C 11.704818 11.265563 9.566102 7.233910 6.764208 24 C 13.028295 12.634999 10.885547 8.486240 8.041784 25 C 13.554231 13.293599 11.330017 8.815637 8.478891 26 C 12.787840 12.635645 10.486521 7.917536 7.694366 27 C 11.417876 11.257071 9.093643 6.538712 6.338663 28 C 10.828205 10.816618 8.414654 5.832967 5.826360 29 H 10.124327 10.038464 7.500843 4.873350 4.829962 30 H 11.681709 11.708496 9.161765 6.560728 6.572294 31 H 10.406116 10.551925 8.280432 5.831220 6.001489 32 H 13.347953 13.290906 11.011852 8.414767 8.275756 33 C 15.030516 14.793439 12.821054 10.286624 9.955398 34 H 15.635888 15.291092 13.327299 10.796429 10.367953 35 H 15.309854 15.127638 13.317680 10.848324 10.563874 36 H 15.413113 15.248191 13.116255 10.527701 10.255836 37 H 13.753454 13.286582 11.683772 9.354964 8.848955 38 C 11.372110 10.761173 9.383120 7.294202 6.702066 39 H 10.874040 10.147717 8.694920 6.647443 5.944625 40 H 10.799433 10.240761 9.125809 7.208632 6.703656 41 H 12.329140 11.654227 10.370837 8.322137 7.678799 42 H 8.751974 8.757484 7.004894 4.831734 4.922940 43 H 7.106596 6.580529 4.808841 2.862536 2.452456 44 H 5.804014 6.288098 5.838469 5.201446 5.741389 45 H 5.802615 5.851446 5.880448 5.401883 5.656882 46 H 4.825777 5.339144 5.842408 5.958192 6.460806 16 17 18 19 20 16 H 0.000000 17 H 1.765374 0.000000 18 N 2.726618 3.999649 0.000000 19 C 2.788924 4.168551 1.273274 0.000000 20 C 3.675755 5.276346 2.371088 1.462646 0.000000 21 N 4.348372 5.853429 3.513937 2.371210 1.273294 22 C 5.494969 7.073950 4.709439 3.686641 2.338838 23 C 6.715421 8.203807 5.740218 4.667551 3.435367 24 C 7.889877 9.425320 6.977645 5.962332 4.638162 25 C 8.080235 9.692857 7.379036 6.460036 5.041599 26 C 7.085983 8.740287 6.606702 5.779655 4.360081 27 C 5.722357 7.386286 5.258649 4.417332 3.029605 28 C 4.875928 6.562866 4.859371 4.243358 3.084056 29 H 3.932567 5.563354 4.341958 3.671564 2.783920 30 H 5.563480 7.178163 5.851318 5.275127 4.167031 31 H 4.836690 6.579569 4.491208 4.136551 3.035285 32 H 7.503751 9.163662 7.217269 6.492396 5.104159 33 C 9.522125 11.140047 8.842320 7.955825 6.525650 34 H 10.091582 11.640334 9.494043 8.518157 7.135842 35 H 10.085600 11.746107 9.141937 8.332857 6.888879 36 H 9.692678 11.318834 9.217611 8.384365 6.950418 37 H 8.823900 10.308886 7.812748 6.778676 5.522096 38 C 6.987028 8.297413 5.808971 4.693766 3.798334 39 H 6.445924 7.610194 5.546335 4.344425 3.697882 40 H 6.947222 8.260559 5.375530 4.393401 3.608613 41 H 8.042332 9.310411 6.879353 5.769541 4.884827 42 H 4.133208 5.823095 2.582834 2.177944 1.094259 43 H 2.872225 3.924741 2.091440 1.094277 2.178016 44 H 5.043582 6.022681 2.629567 3.695563 4.341963 45 H 5.489523 6.311511 2.932925 3.610248 4.395398 46 H 6.094906 6.672985 3.870286 4.884434 5.769136 21 22 23 24 25 21 N 0.000000 22 C 1.409034 0.000000 23 C 2.400075 1.410747 0.000000 24 C 3.673749 2.411949 1.388689 0.000000 25 C 4.219158 2.812544 2.435135 1.395623 0.000000 26 C 3.721273 2.406840 2.780600 2.385674 1.390290 27 C 2.473785 1.407845 2.444545 2.794563 2.444259 28 C 2.993741 2.564457 3.849723 4.304045 3.805993 29 H 2.725847 2.767342 4.127254 4.823574 4.542388 30 H 3.999217 3.414840 4.555670 4.752077 3.975777 31 H 3.349191 3.080344 4.371677 4.856426 4.367460 32 H 4.602161 3.386050 3.865727 3.371134 2.139773 33 C 5.726616 4.320105 3.814098 2.525586 1.507717 34 H 6.200575 4.833903 4.110708 2.766853 2.161039 35 H 6.199683 4.813653 4.227551 2.937800 2.159117 36 H 6.222824 4.829771 4.586670 3.421632 2.159411 37 H 4.532395 3.391898 2.133770 1.085731 2.147577 38 C 2.803443 2.529790 1.505924 2.516685 3.812762 39 H 2.631003 2.777472 2.152856 3.295935 4.490874 40 H 2.930354 2.913885 2.162721 3.185131 4.419094 41 H 3.870385 3.428833 2.149773 2.615315 4.006659 42 H 2.091405 2.632970 3.764145 4.768194 4.968996 43 H 2.583106 3.991830 4.809391 6.167552 6.801870 44 H 5.543568 6.476145 7.318863 8.418068 8.808105 45 H 5.376948 6.415752 6.999501 8.191752 8.846074 46 H 6.878881 7.916612 8.623599 9.783480 10.319482 26 27 28 29 30 26 C 0.000000 27 C 1.396389 0.000000 28 C 2.503892 1.511533 0.000000 29 H 3.345933 2.169667 1.091301 0.000000 30 H 2.600928 2.145433 1.090991 1.765313 0.000000 31 H 3.097298 2.176549 1.093296 1.758370 1.757596 32 H 1.085540 2.136911 2.665736 3.611333 2.334579 33 C 2.527195 3.825810 5.026020 5.844344 4.959173 34 H 3.321168 4.525874 5.785417 6.492720 5.716989 35 H 3.170049 4.399730 5.606237 6.495512 5.616509 36 H 2.646005 4.039225 4.982319 5.852197 4.684615 37 H 3.372393 3.880260 5.389492 5.888113 5.812508 38 C 4.286394 3.824117 5.092004 5.162588 5.897797 39 H 4.780410 4.119582 5.203453 5.046022 6.022914 40 H 4.807668 4.233784 5.400110 5.486647 6.309512 41 H 4.779180 4.588799 5.959108 6.096658 6.673193 42 H 4.184654 2.952127 2.859051 2.864018 3.922048 43 H 6.229348 4.886672 4.832835 4.131844 5.822809 44 H 8.134043 6.961563 6.642537 6.436293 7.606252 45 H 8.394911 7.223384 7.208426 6.942833 8.260807 46 H 9.745215 8.559207 8.318603 8.034365 9.307381 31 32 33 34 35 31 H 0.000000 32 H 3.180972 0.000000 33 C 5.540663 2.723713 0.000000 34 H 6.411072 3.593170 1.092788 0.000000 35 H 5.946807 3.359378 1.094507 1.760073 0.000000 36 H 5.497896 2.392342 1.091145 1.766630 1.763435 37 H 5.927403 4.271441 2.723251 2.627986 2.954112 38 C 5.549381 5.371307 5.039508 5.144255 5.346132 39 H 5.745642 5.839096 5.777750 5.827718 6.219399 40 H 5.656651 5.879207 5.647174 5.871870 5.786919 41 H 6.462084 5.842711 4.985775 4.891008 5.235133 42 H 2.453054 4.806726 6.375182 7.120329 6.624868 43 H 4.928775 7.005478 8.309123 8.750454 8.759622 44 H 5.943323 8.690251 10.148346 10.911088 10.185706 45 H 6.706985 9.125664 10.219753 10.852743 10.253847 46 H 7.678561 10.367613 11.672299 12.377117 11.680554 36 37 38 39 40 36 H 0.000000 37 H 3.764381 0.000000 38 C 5.921048 2.700501 0.000000 39 H 6.579978 3.556604 1.092209 0.000000 40 H 6.540602 3.363049 1.093906 1.752372 0.000000 41 H 5.960214 2.344270 1.090760 1.776500 1.766564 42 H 6.730923 5.691497 4.350625 4.481053 4.067329 43 H 8.786170 6.905744 4.597858 4.015243 4.395647 44 H 10.561302 9.153091 7.311647 7.316960 6.567360 45 H 10.787873 8.780502 6.637187 6.571258 5.788801 46 H 12.160481 10.423112 8.364429 8.291729 7.528991 41 42 43 44 45 41 H 0.000000 42 H 5.394052 0.000000 43 H 5.622081 3.120953 0.000000 44 H 8.288584 4.013172 4.478464 0.000000 45 H 7.529651 4.398316 4.067890 1.752410 0.000000 46 H 9.275527 5.621731 5.393473 1.776526 1.766502 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 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 3.233777 -2.031010 1.814680 2 6 0 3.815736 -0.984336 0.901693 3 6 0 2.982672 -0.009504 0.315122 4 6 0 3.532804 0.994918 -0.504743 5 6 0 4.907574 0.972444 -0.744918 6 6 0 5.743782 -0.007324 -0.220042 7 6 0 5.173357 -0.975264 0.606831 8 1 0 5.807110 -1.737979 1.048680 9 6 0 7.218085 -0.027848 -0.534928 10 1 0 7.573176 0.956443 -0.845110 11 1 0 7.806084 -0.342917 0.329902 12 1 0 7.437452 -0.727058 -1.348338 13 1 0 5.336030 1.758783 -1.358639 14 6 0 2.710902 2.127220 -1.076641 15 1 0 2.221015 1.853050 -2.014776 16 1 0 1.929458 2.451846 -0.387467 17 1 0 3.352047 2.984499 -1.286948 18 7 0 1.621289 -0.039252 0.677384 19 6 0 0.702389 -0.045899 -0.203982 20 6 0 -0.702117 -0.045312 0.204303 21 7 0 -1.621168 -0.041665 -0.676951 22 6 0 -2.982425 -0.010423 -0.314486 23 6 0 -3.816178 -0.986512 -0.899561 24 6 0 -5.173174 -0.976795 -0.604730 25 6 0 -5.743542 -0.006848 0.220889 26 6 0 -4.907169 0.972269 0.745022 27 6 0 -3.531861 0.994421 0.504316 28 6 0 -2.710231 2.126931 1.076222 29 1 0 -1.925647 2.448479 0.389219 30 1 0 -3.350787 2.985838 1.281717 31 1 0 -2.224473 1.854526 2.017036 32 1 0 -5.335179 1.758460 1.359113 33 6 0 -7.219740 -0.023346 0.527121 34 1 0 -7.812954 -0.179755 -0.377212 35 1 0 -7.469981 -0.831722 1.221277 36 1 0 -7.541784 0.914102 0.983275 37 1 0 -5.806927 -1.740715 -1.044724 38 6 0 -3.233922 -2.035317 -1.809942 39 1 0 -2.599826 -1.579957 -2.573807 40 1 0 -2.603100 -2.740216 -1.260568 41 1 0 -4.025172 -2.604289 -2.299790 42 1 0 -0.889582 -0.067837 1.282149 43 1 0 0.889955 -0.071915 -1.281750 44 1 0 2.597885 -1.574086 2.576112 45 1 0 2.604867 -2.738749 1.266741 46 1 0 4.025169 -2.597202 2.307527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8166348 0.0927800 0.0902181 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.7402499048 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 738 RedAO= T EigKep= 1.32D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.44D-07 NBFU= 734 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -886.338479206 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 734 NBasis= 738 NAE= 79 NBE= 79 NFC= 0 NFV= 0 NROrb= 734 NOA= 79 NOB= 79 NVA= 655 NVB= 655 **** Warning!!: The largest alpha MO coefficient is 0.19412158D+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= 46 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.72D-12 3.33D-08 XBig12= 4.18D+02 3.14D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.72D-12 3.33D-08 XBig12= 1.33D+00 3.79D-01. 3 vectors produced by pass 2 Test12= 1.72D-12 3.33D-08 XBig12= 5.99D-03 3.30D-02. 3 vectors produced by pass 3 Test12= 1.72D-12 3.33D-08 XBig12= 2.40D-05 1.02D-03. 3 vectors produced by pass 4 Test12= 1.72D-12 3.33D-08 XBig12= 9.80D-08 1.78D-04. 3 vectors produced by pass 5 Test12= 1.72D-12 3.33D-08 XBig12= 1.04D-09 9.26D-06. 3 vectors produced by pass 6 Test12= 1.72D-12 3.33D-08 XBig12= 3.30D-12 3.23D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 161.7646 Anisotropy = 29.1430 XX= 159.0108 YX= 0.5381 ZX= -4.5726 XY= 6.3253 YY= 163.4257 ZY= -16.0098 XZ= -2.6848 YZ= -17.8427 ZZ= 162.8575 Eigenvalues: 146.2102 157.8904 181.1933 2 C Isotropic = 43.5704 Anisotropy = 178.4968 XX= 17.2689 YX= 9.7417 ZX= 27.3474 XY= 4.2448 YY= 36.6194 ZY= 91.5869 XZ= 33.2646 YZ= 105.2623 ZZ= 76.8228 Eigenvalues: -46.8689 15.0118 162.5683 3 C Isotropic = 28.2207 Anisotropy = 144.4854 XX= -47.8851 YX= 5.9879 ZX= 21.7503 XY= 8.3916 YY= 51.8062 ZY= 52.6906 XZ= 19.1340 YZ= 55.1032 ZZ= 80.7410 Eigenvalues: -51.0722 11.1901 124.5443 4 C Isotropic = 52.7193 Anisotropy = 162.0795 XX= 19.6803 YX= 29.8435 ZX= 6.8961 XY= 19.1279 YY= 32.2641 ZY= 78.4376 XZ= 5.2388 YZ= 83.7366 ZZ= 106.2134 Eigenvalues: -26.6194 24.0049 160.7722 5 C Isotropic = 48.8391 Anisotropy = 131.6347 XX= 42.9992 YX= -25.9771 ZX= 36.4117 XY= -21.6189 YY= 30.9286 ZY= 78.5474 XZ= 36.6147 YZ= 80.8333 ZZ= 72.5895 Eigenvalues: -49.2028 59.1246 136.5956 6 C Isotropic = 42.0369 Anisotropy = 192.0982 XX= -56.4984 YX= 14.2714 ZX= 36.5077 XY= 10.8189 YY= 69.3058 ZY= 70.9560 XZ= 28.4372 YZ= 69.9463 ZZ= 113.3031 Eigenvalues: -62.4985 18.5067 170.1024 7 C Isotropic = 49.4926 Anisotropy = 135.7324 XX= 22.4526 YX= 52.9490 ZX= -14.2457 XY= 55.1774 YY= 34.4824 ZY= 66.5929 XZ= -9.4980 YZ= 67.7608 ZZ= 91.5427 Eigenvalues: -48.6453 57.1422 139.9808 8 H Isotropic = 24.6879 Anisotropy = 8.7100 XX= 27.6284 YX= 2.5396 ZX= -3.1160 XY= 2.3268 YY= 22.9115 ZY= -2.0069 XZ= -2.6899 YZ= -2.4960 ZZ= 23.5239 Eigenvalues: 20.9439 22.6253 30.4946 9 C Isotropic = 160.3773 Anisotropy = 41.5955 XX= 186.1015 YX= 2.4876 ZX= -5.9470 XY= -4.3761 YY= 149.2887 ZY= -7.7898 XZ= -12.4012 YZ= -8.8081 ZZ= 145.7418 Eigenvalues: 137.7575 155.2669 188.1076 10 H Isotropic = 29.8403 Anisotropy = 7.0987 XX= 31.7916 YX= 3.0291 ZX= -1.8230 XY= 1.0826 YY= 31.3993 ZY= -2.5234 XZ= -0.4382 YZ= -2.9804 ZZ= 26.3301 Eigenvalues: 25.1160 29.8322 34.5728 11 H Isotropic = 29.6451 Anisotropy = 7.5603 XX= 32.8966 YX= -1.5574 ZX= 3.0695 XY= 0.2126 YY= 26.7385 ZY= -2.7834 XZ= 2.0705 YZ= -2.5017 ZZ= 29.3003 Eigenvalues: 24.9903 29.2598 34.6853 12 H Isotropic = 29.2718 Anisotropy = 8.3293 XX= 29.8520 YX= -2.0037 ZX= -2.9097 XY= -2.6678 YY= 28.5242 ZY= 1.9951 XZ= -4.2574 YZ= 2.2764 ZZ= 29.4393 Eigenvalues: 26.0538 26.9370 34.8247 13 H Isotropic = 24.7514 Anisotropy = 8.9447 XX= 29.4881 YX= -3.0004 ZX= 0.5590 XY= -2.5143 YY= 23.7009 ZY= -1.4049 XZ= 1.0635 YZ= -0.3970 ZZ= 21.0653 Eigenvalues: 20.7865 22.7532 30.7146 14 C Isotropic = 162.2143 Anisotropy = 27.0182 XX= 164.9471 YX= -7.8711 ZX= -2.8424 XY= -9.5794 YY= 171.4194 ZY= -9.8595 XZ= 7.2480 YZ= -8.9159 ZZ= 150.2763 Eigenvalues: 146.6399 159.7765 180.2264 15 H Isotropic = 29.3462 Anisotropy = 8.1569 XX= 30.0561 YX= -0.0590 ZX= 3.5556 XY= 1.4968 YY= 26.4393 ZY= -2.1917 XZ= 3.9150 YZ= -2.0341 ZZ= 31.5434 Eigenvalues: 24.7178 28.5368 34.7842 16 H Isotropic = 29.7219 Anisotropy = 6.6939 XX= 32.0503 YX= -0.9995 ZX= -3.6280 XY= -2.2828 YY= 30.2301 ZY= -0.7134 XZ= -3.3013 YZ= -0.3682 ZZ= 26.8851 Eigenvalues: 24.8605 30.1205 34.1845 17 H Isotropic = 29.8628 Anisotropy = 7.8070 XX= 31.0387 YX= 0.8754 ZX= -0.2911 XY= 2.7761 YY= 33.3423 ZY= -3.5062 XZ= -1.1707 YZ= -1.7419 ZZ= 25.2074 Eigenvalues: 24.4289 30.0920 35.0675 18 N Isotropic = -153.6901 Anisotropy = 520.0883 XX= -514.3879 YX= -16.5195 ZX= -15.8439 XY= -3.0643 YY= 192.4118 ZY= 8.1743 XZ= -50.8180 YZ= 16.3051 ZZ= -139.0944 Eigenvalues: -517.4313 -136.6745 193.0354 19 C Isotropic = 14.1366 Anisotropy = 135.5245 XX= -32.2992 YX= 0.8512 ZX= 61.0537 XY= 0.4619 YY= 103.9842 ZY= -11.1407 XZ= 28.2989 YZ= -4.7083 ZZ= -29.2753 Eigenvalues: -75.6885 13.6120 104.4862 20 C Isotropic = 14.1509 Anisotropy = 135.4815 XX= -32.3597 YX= -0.6584 ZX= 61.0998 XY= -0.3427 YY= 104.0229 ZY= 10.6361 XZ= 28.2390 YZ= 4.2869 ZZ= -29.2103 Eigenvalues: -75.6534 13.6343 104.4719 21 N Isotropic = -153.5947 Anisotropy = 520.0633 XX= -514.2731 YX= 16.2808 ZX= -15.7196 XY= 3.2688 YY= 192.4026 ZY= -9.2612 XZ= -50.7979 YZ= -17.4229 ZZ= -138.9137 Eigenvalues: -517.3008 -136.5975 193.1141 22 C Isotropic = 28.2764 Anisotropy = 144.4830 XX= -47.8129 YX= -6.5295 ZX= 21.3377 XY= -9.1775 YY= 51.7620 ZY= -52.5005 XZ= 19.4980 YZ= -55.0632 ZZ= 80.8801 Eigenvalues: -50.9774 11.2081 124.5984 23 C Isotropic = 43.3918 Anisotropy = 178.1340 XX= 17.5534 YX= -9.4104 ZX= 27.3928 XY= -4.0126 YY= 35.8964 ZY= -91.4065 XZ= 32.8879 YZ= -105.4634 ZZ= 76.7256 Eigenvalues: -47.3416 15.3692 162.1478 24 C Isotropic = 49.4289 Anisotropy = 137.7532 XX= 20.9427 YX= -52.4224 ZX= -13.5666 XY= -54.3360 YY= 34.0309 ZY= -67.7838 XZ= -10.8909 YZ= -68.0082 ZZ= 93.3130 Eigenvalues: -49.1255 56.1478 141.2643 25 C Isotropic = 42.0093 Anisotropy = 192.0174 XX= -56.5727 YX= -13.7214 ZX= 36.0767 XY= -10.9737 YY= 69.1939 ZY= -70.8189 XZ= 28.7953 YZ= -69.9392 ZZ= 113.4066 Eigenvalues: -62.5555 18.5625 170.0209 26 C Isotropic = 48.7634 Anisotropy = 129.6090 XX= 43.6020 YX= 26.8563 ZX= 36.1372 XY= 23.0663 YY= 30.6798 ZY= -78.0883 XZ= 33.7232 YZ= -80.5014 ZZ= 72.0083 Eigenvalues: -49.0139 60.1347 135.1694 27 C Isotropic = 52.8179 Anisotropy = 161.8386 XX= 19.5106 YX= -29.5633 ZX= 7.0120 XY= -19.0283 YY= 32.5511 ZY= -78.0929 XZ= 5.3607 YZ= -83.4937 ZZ= 106.3921 Eigenvalues: -26.0421 23.7856 160.7103 28 C Isotropic = 162.2567 Anisotropy = 26.9972 XX= 164.9717 YX= 7.9214 ZX= -2.8264 XY= 9.6117 YY= 171.4721 ZY= 9.7794 XZ= 7.2616 YZ= 8.7619 ZZ= 150.3264 Eigenvalues: 146.7708 159.7446 180.2548 29 H Isotropic = 29.7265 Anisotropy = 6.6975 XX= 32.0805 YX= 0.9782 ZX= -3.6356 XY= 2.2593 YY= 30.2194 ZY= 0.7299 XZ= -3.2947 YZ= 0.3728 ZZ= 26.8795 Eigenvalues: 24.8626 30.1254 34.1915 30 H Isotropic = 29.8635 Anisotropy = 7.8169 XX= 31.0332 YX= -0.8718 ZX= -0.2786 XY= -2.7856 YY= 33.3806 ZY= 3.4872 XZ= -1.1525 YZ= 1.6857 ZZ= 25.1766 Eigenvalues: 24.4241 30.0916 35.0748 31 H Isotropic = 29.3557 Anisotropy = 8.1557 XX= 30.0338 YX= 0.0784 ZX= 3.5491 XY= -1.4924 YY= 26.4469 ZY= 2.1849 XZ= 3.8988 YZ= 2.0262 ZZ= 31.5864 Eigenvalues: 24.7456 28.5286 34.7928 32 H Isotropic = 24.7515 Anisotropy = 8.8787 XX= 29.4662 YX= 2.9645 ZX= 0.5275 XY= 2.5079 YY= 23.6234 ZY= 1.3633 XZ= 1.0354 YZ= 0.5554 ZZ= 21.1648 Eigenvalues: 20.8310 22.7528 30.6706 33 C Isotropic = 160.4660 Anisotropy = 41.5071 XX= 185.8133 YX= -3.5021 ZX= -8.0931 XY= 3.5863 YY= 149.3425 ZY= 7.6487 XZ= -11.2348 YZ= 8.9999 ZZ= 146.2423 Eigenvalues: 138.1055 155.1552 188.1375 34 H Isotropic = 29.4927 Anisotropy = 7.8392 XX= 32.8792 YX= 0.8301 ZX= 3.2614 XY= -0.8813 YY= 26.1243 ZY= 2.1006 XZ= 2.6642 YZ= 2.0126 ZZ= 29.4746 Eigenvalues: 24.8969 28.8624 34.7189 35 H Isotropic = 29.2783 Anisotropy = 8.2793 XX= 29.9844 YX= 2.3402 ZX= -2.7658 XY= 2.7300 YY= 29.3959 ZY= -1.8679 XZ= -4.2378 YZ= -2.3013 ZZ= 28.4546 Eigenvalues: 25.6346 27.4024 34.7979 36 H Isotropic = 29.9518 Anisotropy = 6.9926 XX= 31.6733 YX= -2.7329 ZX= -2.2591 XY= -0.6184 YY= 31.0081 ZY= 3.0144 XZ= -0.8298 YZ= 3.6080 ZZ= 27.1741 Eigenvalues: 25.2218 30.0202 34.6135 37 H Isotropic = 24.6908 Anisotropy = 8.7775 XX= 27.6316 YX= -2.6313 ZX= -3.1780 XY= -2.3322 YY= 22.9697 ZY= 1.9949 XZ= -2.7154 YZ= 2.4270 ZZ= 23.4712 Eigenvalues: 20.9915 22.5385 30.5425 38 C Isotropic = 161.7541 Anisotropy = 29.1440 XX= 159.0223 YX= -0.5256 ZX= -4.5626 XY= -6.2571 YY= 163.5931 ZY= 16.0914 XZ= -2.7817 YZ= 17.7736 ZZ= 162.6468 Eigenvalues: 146.1749 157.9039 181.1835 39 H Isotropic = 29.2361 Anisotropy = 7.0236 XX= 30.0135 YX= 1.8507 ZX= -3.0474 XY= 2.1674 YY= 26.8209 ZY= 1.1800 XZ= -3.7408 YZ= 0.7975 ZZ= 30.8737 Eigenvalues: 24.7385 29.0512 33.9185 40 H Isotropic = 29.8729 Anisotropy = 7.9521 XX= 30.5921 YX= -3.1366 ZX= 1.5409 XY= -3.1250 YY= 32.8131 ZY= 0.7601 XZ= 2.1357 YZ= -0.9505 ZZ= 26.2134 Eigenvalues: 25.3813 29.0630 35.1742 41 H Isotropic = 29.9938 Anisotropy = 7.6614 XX= 31.7223 YX= 1.1993 ZX= 0.4992 XY= 2.9804 YY= 29.4205 ZY= 3.9411 XZ= 2.0408 YZ= 4.5655 ZZ= 28.8385 Eigenvalues: 24.8264 30.0536 35.1014 42 H Isotropic = 23.5684 Anisotropy = 7.7319 XX= 26.4798 YX= -1.2987 ZX= 3.6567 XY= -3.1986 YY= 23.5058 ZY= -0.8706 XZ= 2.5950 YZ= 0.5621 ZZ= 20.7196 Eigenvalues: 19.1963 22.7860 28.7230 43 H Isotropic = 23.5630 Anisotropy = 7.7284 XX= 26.4699 YX= 1.3064 ZX= 3.6559 XY= 3.1993 YY= 23.5067 ZY= 0.8452 XZ= 2.6025 YZ= -0.5709 ZZ= 20.7125 Eigenvalues: 19.1797 22.7941 28.7152 44 H Isotropic = 29.2384 Anisotropy = 7.0230 XX= 30.0270 YX= -1.8540 ZX= -3.0423 XY= -2.1792 YY= 26.8188 ZY= -1.1639 XZ= -3.7379 YZ= -0.7982 ZZ= 30.8694 Eigenvalues: 24.7412 29.0537 33.9204 45 H Isotropic = 29.8809 Anisotropy = 7.9623 XX= 30.5782 YX= 3.1494 ZX= 1.5286 XY= 3.1289 YY= 32.8333 ZY= -0.7491 XZ= 2.1239 YZ= 0.9462 ZZ= 26.2312 Eigenvalues: 25.4026 29.0511 35.1891 46 H Isotropic = 29.9883 Anisotropy = 7.6567 XX= 31.7159 YX= -1.1816 ZX= 0.5064 XY= -2.9580 YY= 29.3687 ZY= -3.9328 XZ= 2.0648 YZ= -4.5906 ZZ= 28.8804 Eigenvalues: 24.8179 30.0542 35.0928 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.32672 -14.32671 -10.22546 -10.22510 -10.20352 Alpha occ. eigenvalues -- -10.20350 -10.18466 -10.18460 -10.18077 -10.18067 Alpha occ. eigenvalues -- -10.17865 -10.17863 -10.16876 -10.16876 -10.16694 Alpha occ. eigenvalues -- -10.16692 -10.16551 -10.16544 -10.16469 -10.16466 Alpha occ. eigenvalues -- -10.16154 -10.16152 -0.95886 -0.94048 -0.86236 Alpha occ. eigenvalues -- -0.85633 -0.78955 -0.78643 -0.78583 -0.77787 Alpha occ. eigenvalues -- -0.72638 -0.70453 -0.70360 -0.68839 -0.68144 Alpha occ. eigenvalues -- -0.68071 -0.64266 -0.59578 -0.58314 -0.57984 Alpha occ. eigenvalues -- -0.56474 -0.56430 -0.53308 -0.50091 -0.49515 Alpha occ. eigenvalues -- -0.49046 -0.46302 -0.44944 -0.44314 -0.43243 Alpha occ. eigenvalues -- -0.42585 -0.42551 -0.42309 -0.41723 -0.41594 Alpha occ. eigenvalues -- -0.41353 -0.41187 -0.40772 -0.40698 -0.40497 Alpha occ. eigenvalues -- -0.40391 -0.39981 -0.39753 -0.38064 -0.37106 Alpha occ. eigenvalues -- -0.37050 -0.35924 -0.35264 -0.34978 -0.34410 Alpha occ. eigenvalues -- -0.33939 -0.33652 -0.31268 -0.28752 -0.28548 Alpha occ. eigenvalues -- -0.24336 -0.24335 -0.22828 -0.21733 Alpha virt. eigenvalues -- -0.08106 -0.01191 -0.01143 -0.00943 -0.00220 Alpha virt. eigenvalues -- 0.00463 0.00532 0.01286 0.01544 0.01646 Alpha virt. eigenvalues -- 0.01924 0.02521 0.02859 0.03054 0.03558 Alpha virt. eigenvalues -- 0.04315 0.04449 0.04841 0.04956 0.05224 Alpha virt. eigenvalues -- 0.05589 0.05671 0.06224 0.06968 0.06996 Alpha virt. eigenvalues -- 0.07388 0.07405 0.07801 0.08012 0.08080 Alpha virt. eigenvalues -- 0.08282 0.08808 0.09032 0.09194 0.09582 Alpha virt. eigenvalues -- 0.10414 0.10658 0.11144 0.11268 0.11911 Alpha virt. eigenvalues -- 0.12171 0.12689 0.12948 0.13332 0.13436 Alpha virt. eigenvalues -- 0.13702 0.14119 0.14129 0.14594 0.14655 Alpha virt. eigenvalues -- 0.14804 0.15866 0.16185 0.16480 0.16646 Alpha virt. eigenvalues -- 0.16912 0.17043 0.17136 0.17211 0.17360 Alpha virt. eigenvalues -- 0.17760 0.17816 0.18287 0.18878 0.19004 Alpha virt. eigenvalues -- 0.19084 0.19584 0.19623 0.20142 0.20368 Alpha virt. eigenvalues -- 0.20587 0.20907 0.21023 0.21349 0.21612 Alpha virt. eigenvalues -- 0.21815 0.21886 0.22373 0.22444 0.22728 Alpha virt. eigenvalues -- 0.22958 0.23433 0.23500 0.23779 0.23850 Alpha virt. eigenvalues -- 0.24277 0.24347 0.24576 0.24653 0.25433 Alpha virt. eigenvalues -- 0.25614 0.25660 0.25925 0.26073 0.26442 Alpha virt. eigenvalues -- 0.26636 0.26690 0.27536 0.27693 0.27811 Alpha virt. eigenvalues -- 0.27984 0.28079 0.28461 0.28688 0.29040 Alpha virt. eigenvalues -- 0.29072 0.29122 0.30030 0.30311 0.31020 Alpha virt. eigenvalues -- 0.31214 0.31774 0.32212 0.32334 0.32829 Alpha virt. eigenvalues -- 0.32889 0.33262 0.33562 0.33884 0.34273 Alpha virt. eigenvalues -- 0.34769 0.35451 0.36380 0.36654 0.36967 Alpha virt. eigenvalues -- 0.37058 0.37643 0.38287 0.38992 0.39470 Alpha virt. eigenvalues -- 0.40466 0.41239 0.41424 0.42620 0.43435 Alpha virt. eigenvalues -- 0.43576 0.43701 0.44487 0.44821 0.45296 Alpha virt. eigenvalues -- 0.45985 0.46570 0.47371 0.48213 0.48568 Alpha virt. eigenvalues -- 0.49379 0.49671 0.50750 0.50838 0.51943 Alpha virt. eigenvalues -- 0.52094 0.53273 0.53367 0.53434 0.53847 Alpha virt. eigenvalues -- 0.54486 0.55170 0.55380 0.55575 0.56370 Alpha virt. eigenvalues -- 0.56879 0.57150 0.57535 0.58160 0.58257 Alpha virt. eigenvalues -- 0.58663 0.58943 0.60005 0.60208 0.60433 Alpha virt. eigenvalues -- 0.60505 0.60987 0.61197 0.61514 0.61903 Alpha virt. eigenvalues -- 0.62271 0.62641 0.62852 0.63104 0.63651 Alpha virt. eigenvalues -- 0.64154 0.65102 0.65354 0.65455 0.65789 Alpha virt. eigenvalues -- 0.65895 0.66673 0.66989 0.67171 0.67265 Alpha virt. eigenvalues -- 0.67460 0.67539 0.67799 0.68030 0.68123 Alpha virt. eigenvalues -- 0.68691 0.68908 0.69169 0.70465 0.70505 Alpha virt. eigenvalues -- 0.70840 0.70882 0.71168 0.72265 0.72403 Alpha virt. eigenvalues -- 0.72870 0.72935 0.73058 0.73412 0.74205 Alpha virt. eigenvalues -- 0.74564 0.74805 0.74935 0.76177 0.76569 Alpha virt. eigenvalues -- 0.76968 0.78166 0.79006 0.80017 0.80855 Alpha virt. eigenvalues -- 0.81450 0.81684 0.81946 0.82692 0.82871 Alpha virt. eigenvalues -- 0.83465 0.83591 0.83920 0.84198 0.84805 Alpha virt. eigenvalues -- 0.85013 0.85762 0.87300 0.87729 0.88046 Alpha virt. eigenvalues -- 0.88457 0.89347 0.89392 0.89444 0.89626 Alpha virt. eigenvalues -- 0.90836 0.91038 0.91577 0.91693 0.92076 Alpha virt. eigenvalues -- 0.93307 0.93575 0.93985 0.95129 0.95876 Alpha virt. eigenvalues -- 0.96270 0.97172 0.97840 0.98693 0.99042 Alpha virt. eigenvalues -- 0.99581 1.00316 1.00744 1.01078 1.01457 Alpha virt. eigenvalues -- 1.01929 1.03092 1.03133 1.04895 1.05816 Alpha virt. eigenvalues -- 1.06581 1.07265 1.07757 1.09253 1.09316 Alpha virt. eigenvalues -- 1.11334 1.11534 1.12322 1.12644 1.12919 Alpha virt. eigenvalues -- 1.14052 1.14765 1.15350 1.15746 1.16144 Alpha virt. eigenvalues -- 1.16483 1.16685 1.18299 1.18881 1.19451 Alpha virt. eigenvalues -- 1.21676 1.22053 1.22440 1.23095 1.23842 Alpha virt. eigenvalues -- 1.23967 1.24329 1.25288 1.25800 1.25883 Alpha virt. eigenvalues -- 1.27065 1.27459 1.28549 1.29659 1.29723 Alpha virt. eigenvalues -- 1.30506 1.30895 1.31570 1.32067 1.33432 Alpha virt. eigenvalues -- 1.33611 1.34341 1.35085 1.35418 1.36305 Alpha virt. eigenvalues -- 1.37283 1.37449 1.37645 1.38287 1.39699 Alpha virt. eigenvalues -- 1.40068 1.41759 1.42451 1.42885 1.43612 Alpha virt. eigenvalues -- 1.43795 1.44878 1.45303 1.46188 1.46401 Alpha virt. eigenvalues -- 1.47565 1.48658 1.49605 1.49896 1.50035 Alpha virt. eigenvalues -- 1.53055 1.53445 1.54236 1.55508 1.57199 Alpha virt. eigenvalues -- 1.57770 1.58202 1.61398 1.62786 1.63792 Alpha virt. eigenvalues -- 1.64007 1.65584 1.67356 1.68387 1.69117 Alpha virt. eigenvalues -- 1.70010 1.71052 1.73145 1.73591 1.75389 Alpha virt. eigenvalues -- 1.76055 1.76809 1.77221 1.78886 1.80587 Alpha virt. eigenvalues -- 1.81026 1.81141 1.81916 1.82782 1.82809 Alpha virt. eigenvalues -- 1.84065 1.84206 1.85040 1.87650 1.89452 Alpha virt. eigenvalues -- 1.90325 1.91481 1.91750 1.93338 1.93672 Alpha virt. eigenvalues -- 1.94365 1.94662 1.97337 1.97659 1.98561 Alpha virt. eigenvalues -- 1.98857 1.99273 2.00847 2.01136 2.01649 Alpha virt. eigenvalues -- 2.02733 2.03707 2.05735 2.06604 2.07674 Alpha virt. eigenvalues -- 2.12312 2.13194 2.18820 2.18975 2.20756 Alpha virt. eigenvalues -- 2.21308 2.21613 2.22583 2.23452 2.23880 Alpha virt. eigenvalues -- 2.24821 2.25229 2.26534 2.27490 2.28279 Alpha virt. eigenvalues -- 2.29065 2.30610 2.30869 2.33329 2.34241 Alpha virt. eigenvalues -- 2.35010 2.35262 2.35793 2.36032 2.36294 Alpha virt. eigenvalues -- 2.36439 2.36891 2.37282 2.37846 2.38045 Alpha virt. eigenvalues -- 2.38662 2.38738 2.39509 2.41604 2.44995 Alpha virt. eigenvalues -- 2.45489 2.47178 2.47341 2.47478 2.47982 Alpha virt. eigenvalues -- 2.59131 2.59979 2.60468 2.61011 2.62263 Alpha virt. eigenvalues -- 2.65847 2.67103 2.67401 2.67535 2.69296 Alpha virt. eigenvalues -- 2.69706 2.69832 2.70473 2.71100 2.72103 Alpha virt. eigenvalues -- 2.73468 2.74598 2.74834 2.76682 2.78501 Alpha virt. eigenvalues -- 2.78585 2.79538 2.80296 2.80518 2.81712 Alpha virt. eigenvalues -- 2.82900 2.83817 2.85479 2.88727 2.89558 Alpha virt. eigenvalues -- 2.89665 2.91698 2.92086 2.92365 2.92676 Alpha virt. eigenvalues -- 2.93155 2.94917 2.95164 2.98057 2.98498 Alpha virt. eigenvalues -- 2.99142 3.00929 3.02095 3.03490 3.07922 Alpha virt. eigenvalues -- 3.08271 3.09223 3.12743 3.13172 3.13389 Alpha virt. eigenvalues -- 3.13480 3.15125 3.15594 3.15961 3.17030 Alpha virt. eigenvalues -- 3.17633 3.18914 3.19974 3.20045 3.20259 Alpha virt. eigenvalues -- 3.21078 3.22368 3.23405 3.25309 3.25557 Alpha virt. eigenvalues -- 3.26399 3.27895 3.28763 3.29177 3.29789 Alpha virt. eigenvalues -- 3.30765 3.32192 3.32998 3.33896 3.34052 Alpha virt. eigenvalues -- 3.34708 3.35246 3.36508 3.36758 3.37907 Alpha virt. eigenvalues -- 3.38385 3.39718 3.40427 3.41977 3.42488 Alpha virt. eigenvalues -- 3.42578 3.43415 3.44514 3.45397 3.46654 Alpha virt. eigenvalues -- 3.46939 3.48634 3.48811 3.49519 3.49839 Alpha virt. eigenvalues -- 3.50189 3.50314 3.51083 3.51392 3.51960 Alpha virt. eigenvalues -- 3.53048 3.53443 3.54549 3.54999 3.56052 Alpha virt. eigenvalues -- 3.56764 3.57426 3.57679 3.58513 3.59607 Alpha virt. eigenvalues -- 3.61030 3.62980 3.63152 3.63436 3.64298 Alpha virt. eigenvalues -- 3.66164 3.67236 3.67507 3.67865 3.68101 Alpha virt. eigenvalues -- 3.69267 3.70128 3.70187 3.70885 3.71658 Alpha virt. eigenvalues -- 3.71981 3.72285 3.73523 3.75938 3.76193 Alpha virt. eigenvalues -- 3.76961 3.77228 3.78228 3.78699 3.79332 Alpha virt. eigenvalues -- 3.81272 3.81540 3.85672 3.85839 3.87069 Alpha virt. eigenvalues -- 3.88480 3.89581 3.90946 3.91618 3.92150 Alpha virt. eigenvalues -- 3.92932 3.93784 3.96749 3.97150 3.98504 Alpha virt. eigenvalues -- 3.99978 4.00537 4.01222 4.04388 4.05880 Alpha virt. eigenvalues -- 4.06906 4.07523 4.11509 4.11613 4.15469 Alpha virt. eigenvalues -- 4.15741 4.18148 4.18486 4.20634 4.20911 Alpha virt. eigenvalues -- 4.20994 4.22129 4.23555 4.23847 4.25129 Alpha virt. eigenvalues -- 4.27330 4.27944 4.30179 4.31331 4.31685 Alpha virt. eigenvalues -- 4.33081 4.34585 4.35809 4.36809 4.37411 Alpha virt. eigenvalues -- 4.38368 4.45479 4.46295 4.52366 4.63967 Alpha virt. eigenvalues -- 4.64182 4.66688 4.68440 4.71489 4.71576 Alpha virt. eigenvalues -- 4.87744 4.88072 4.89861 4.89922 5.05122 Alpha virt. eigenvalues -- 5.06551 5.10030 5.11962 5.15193 5.19399 Alpha virt. eigenvalues -- 5.24176 5.30915 5.33235 5.33346 5.51736 Alpha virt. eigenvalues -- 5.52547 5.63531 5.78367 23.64908 23.65044 Alpha virt. eigenvalues -- 23.93639 23.94349 23.94968 23.95305 23.98290 Alpha virt. eigenvalues -- 24.01615 24.01774 24.05590 24.16694 24.17084 Alpha virt. eigenvalues -- 24.17815 24.19050 24.19469 24.19706 24.20486 Alpha virt. eigenvalues -- 24.21091 24.33181 24.34139 35.73298 35.74881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.982142 0.232056 -0.152171 -0.326834 0.135892 -0.086621 2 C 0.232056 7.124216 0.844699 -1.239666 0.747879 0.054295 3 C -0.152171 0.844699 7.261666 0.503186 -1.150601 0.217916 4 C -0.326834 -1.239666 0.503186 7.147651 -1.379801 0.093446 5 C 0.135892 0.747879 -1.150601 -1.379801 8.692944 -0.317605 6 C -0.086621 0.054295 0.217916 0.093446 -0.317605 5.818940 7 C -0.230058 -1.371306 -0.819799 0.846806 -0.669552 -0.176941 8 H 0.011107 -0.044726 -0.019821 -0.012377 0.062895 -0.005218 9 C -0.028677 -0.027896 -0.061787 -0.018058 0.091536 -0.014442 10 H 0.000324 0.007071 0.004871 0.018033 0.005325 -0.111156 11 H 0.000839 0.003763 0.002590 -0.000500 0.005423 -0.085930 12 H -0.001676 -0.000965 0.001438 0.009610 -0.030822 0.039841 13 H -0.001619 -0.016959 -0.003902 -0.024166 0.308657 0.002395 14 C -0.047345 -0.309666 -0.336124 -0.087361 0.120135 -0.136925 15 H -0.000813 0.003389 -0.045722 0.001572 0.042589 -0.000842 16 H 0.001545 0.001724 0.031230 -0.053402 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37 38 39 40 41 42 1 C 0.000000 -0.001418 0.000003 -0.000043 0.000001 -0.002319 2 C 0.000000 -0.002252 -0.000067 0.000055 0.000006 0.001785 3 C -0.000002 -0.010876 0.000174 0.000076 0.000006 -0.015924 4 C 0.000001 0.002044 0.000051 0.000007 0.000004 0.010466 5 C 0.000000 0.000086 0.000013 0.000002 0.000000 0.001788 6 C 0.000000 -0.000096 -0.000001 0.000002 0.000000 0.000135 7 C 0.000000 0.000328 -0.000002 0.000002 0.000001 0.001046 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 -0.000007 0.000000 0.000000 0.000000 0.000011 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.001152 0.000083 -0.000021 -0.000001 0.002333 15 H 0.000000 -0.000057 0.000001 0.000000 0.000000 -0.000016 16 H 0.000000 -0.000032 0.000000 0.000000 0.000000 -0.000100 17 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000004 18 N 0.000000 -0.000963 0.000037 0.000093 -0.000006 0.020118 19 C -0.000164 -0.075986 0.005034 -0.006602 0.000876 -0.107103 20 C -0.000653 0.048948 -0.001777 0.006714 -0.002058 0.444528 21 N -0.000938 -0.129361 -0.001026 -0.002658 0.002304 -0.032844 22 C -0.024485 -0.141492 -0.003308 -0.006608 -0.002943 -0.079561 23 C -0.060067 0.217548 -0.067631 -0.013162 -0.090470 0.006174 24 C 0.324702 -0.223650 0.015280 -0.014880 0.008927 0.006174 25 C 0.013938 -0.090460 -0.009433 -0.001015 0.039847 0.006465 26 C 0.076650 0.131152 0.003891 0.001453 0.000724 0.014240 27 C -0.013610 -0.323737 0.010432 -0.004290 -0.001479 0.077674 28 C -0.000283 -0.047795 0.001614 -0.000982 0.000404 -0.025305 29 H -0.000004 0.001480 -0.000028 0.000008 0.000001 -0.000805 30 H 0.000000 0.000751 0.000002 -0.000001 0.000000 0.000562 31 H 0.000001 -0.000752 0.000005 -0.000009 -0.000001 -0.003412 32 H -0.000562 -0.001667 -0.000003 0.000000 0.000000 0.000068 33 C -0.004642 -0.029712 0.000027 0.000501 0.000468 0.000526 34 H 0.002511 0.001080 -0.000003 0.000005 -0.000033 0.000000 35 H 0.000873 -0.001958 0.000001 -0.000005 0.000009 0.000002 36 H -0.000094 0.000209 0.000000 0.000000 0.000002 0.000000 37 H 0.595826 0.011415 0.000036 0.000440 0.004340 -0.000002 38 C 0.011415 5.984568 0.415471 0.400443 0.407241 -0.009722 39 H 0.000036 0.415471 0.546560 -0.036013 -0.024854 0.000012 40 H 0.000440 0.400443 -0.036013 0.573580 -0.029584 -0.000244 41 H 0.004340 0.407241 -0.024854 -0.029584 0.573344 0.000035 42 H -0.000002 -0.009722 0.000012 -0.000244 0.000035 0.571926 43 H 0.000000 -0.002316 0.000055 -0.000012 0.000005 0.007325 44 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000054 45 H 0.000000 -0.000040 0.000000 0.000000 0.000000 -0.000012 46 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000005 43 44 45 46 1 C -0.009506 0.414580 0.400995 0.407704 2 C 0.005896 -0.066529 -0.013484 -0.087417 3 C -0.080158 -0.004321 -0.007715 0.000445 4 C 0.077874 0.010324 -0.004805 -0.000711 5 C 0.014948 0.004076 0.001609 -0.000577 6 C 0.006143 -0.008852 -0.000664 0.036163 7 C 0.006408 0.016136 -0.014625 0.006199 8 H -0.000002 0.000041 0.000421 0.004424 9 C 0.000502 0.000044 0.000448 0.000458 10 H -0.000001 0.000000 0.000000 0.000001 11 H 0.000000 -0.000003 0.000005 -0.000030 12 H 0.000002 0.000001 -0.000004 0.000008 13 H 0.000068 -0.000003 0.000000 0.000000 14 C -0.024914 0.001701 -0.001043 0.000413 15 H -0.003378 0.000005 -0.000010 -0.000001 16 H -0.000774 -0.000028 0.000008 0.000001 17 H 0.000555 0.000002 -0.000001 0.000000 18 N -0.032732 -0.000934 -0.002619 0.002284 19 C 0.444658 -0.002340 0.007327 -0.002150 20 C -0.107750 0.004856 -0.006581 0.000899 21 N 0.020061 0.000031 0.000100 -0.000006 22 C -0.015947 0.000163 0.000086 0.000005 23 C 0.001751 -0.000069 0.000060 0.000007 24 C 0.001038 -0.000002 0.000004 0.000001 25 C 0.000128 -0.000002 0.000002 0.000000 26 C 0.001769 0.000014 0.000001 0.000000 27 C 0.010403 0.000047 0.000003 0.000004 28 C 0.002315 0.000087 -0.000023 -0.000001 29 H -0.000101 0.000000 0.000000 0.000000 30 H 0.000004 0.000000 0.000000 0.000000 31 H -0.000016 0.000001 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 C 0.000011 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 38 C -0.002316 0.000002 -0.000040 0.000001 39 H 0.000055 0.000000 0.000000 0.000000 40 H -0.000012 0.000000 0.000000 0.000000 41 H 0.000005 0.000000 0.000000 0.000000 42 H 0.007325 0.000054 -0.000012 0.000005 43 H 0.572014 0.000016 -0.000249 0.000035 44 H 0.000016 0.546362 -0.036028 -0.024816 45 H -0.000249 -0.036028 0.573617 -0.029612 46 H 0.000035 -0.024816 -0.029612 0.573465 Mulliken charges: 1 1 C -0.529361 2 C 0.508248 3 C -0.096572 4 C 0.381375 5 C -0.630759 6 C 0.682614 7 C -0.532221 8 H 0.074756 9 C -0.422509 10 H 0.118591 11 H 0.124085 12 H 0.139518 13 H 0.073421 14 C -0.532087 15 H 0.142005 16 H 0.137188 17 H 0.123479 18 N -0.141594 19 C -0.115388 20 C -0.114388 21 N -0.141781 22 C -0.086467 23 C 0.546448 24 C -0.442076 25 C 0.611044 26 C -0.708572 27 C 0.384954 28 C -0.531736 29 H 0.137285 30 H 0.123455 31 H 0.142138 32 H 0.073182 33 C -0.416869 34 H 0.128235 35 H 0.139310 36 H 0.116045 37 H 0.074773 38 C -0.529567 39 H 0.145365 40 H 0.132749 41 H 0.112882 42 H 0.103913 43 H 0.103874 44 H 0.145384 45 H 0.132828 46 H 0.112801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.138348 2 C 0.508248 3 C -0.096572 4 C 0.381375 5 C -0.557338 6 C 0.682614 7 C -0.457465 9 C -0.040316 14 C -0.129415 18 N -0.141594 19 C -0.011514 20 C -0.010474 21 N -0.141781 22 C -0.086467 23 C 0.546448 24 C -0.367302 25 C 0.611044 26 C -0.635389 27 C 0.384954 28 C -0.128859 33 C -0.033279 38 C -0.138571 Electronic spatial extent (au): = 11962.3916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0060 Y= 0.0659 Z= -0.0148 Tot= 0.0678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.8904 YY= -129.0989 ZZ= -135.3717 XY= 0.0313 XZ= -4.6158 YZ= -0.0073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2299 YY= -0.9786 ZZ= -7.2513 XY= 0.0313 XZ= -4.6158 YZ= -0.0073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5505 YYY= 3.3403 ZZZ= -0.1897 XYY= -0.0039 XXY= -10.8669 XXZ= -0.6301 XZZ= 0.0505 YZZ= -2.0694 YYZ= 0.1404 XYZ= -28.1718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13811.7483 YYYY= -1315.2755 ZZZZ= -868.1945 XXXY= 1.5780 XXXZ= -71.9599 YYYX= 1.8869 YYYZ= -0.1560 ZZZX= -1.5022 ZZZY= 0.3883 XXYY= -2601.2138 XXZZ= -2623.7448 YYZZ= -355.8163 XXYZ= -0.9191 YYXZ= -7.4408 ZZXY= -1.5644 N-N= 1.617740249905D+03 E-N=-5.292160536256D+03 KE= 8.823736822060D+02 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C20H24N2\ZDANOVSKAIA\23-M ay-2017\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\N,N'-dimesity lethanediimine\\0,1\C\C,1,1.50590438\C,2,1.410091697,1,120.2908763\C,3 ,1.408434375,2,120.2917741,1,177.9778784,0\C,4,1.395772784,3,118.25546 37,2,1.72803237,0\C,5,1.390929174,4,122.584935,3,0.74736203,0\C,6,1.39 4995155,5,117.8140239,4,-1.8289292,0\H,7,1.085636944,6,119.3415474,5,- 178.5781593,0\C,6,1.507694851,5,121.2416561,4,178.0206114,0\H,9,1.0913 89602,6,111.421833,5,22.30853733,0\H,9,1.092218947,6,111.4066411,5,143 .074696,0\H,9,1.094829819,6,111.0873419,5,-97.44426369,0\H,5,1.0856136 66,4,118.3165381,3,-178.6629482,0\C,4,1.511521763,3,122.8256906,2,-175 .2371345,0\H,14,1.093277522,4,112.3621186,3,-85.52755173,0\H,14,1.0913 2835,4,111.9164595,3,35.14217721,0\H,14,1.090973524,4,110.0004795,3,15 5.1858952,0\N,3,1.409071458,2,116.6956939,1,2.80071218,0\C,18,1.273274 29,3,121.2925262,2,-128.7015744,0\C,19,1.462646263,18,119.9848393,3,-1 78.5670207,0\N,20,1.273293624,19,119.9937094,18,179.4651924,0\C,21,1.4 09034265,20,121.2879707,19,-178.5448194,0\C,22,1.410746808,21,116.6753 479,20,-128.8000723,0\C,23,1.388689268,22,118.9876756,21,-178.2324798, 0\C,24,1.395623005,23,121.9930517,22,1.95366948,0\C,25,1.390289645,24, 117.8148874,23,0.36512206,0\C,26,1.39638898,25,122.5942663,24,-1.73064 763,0\C,27,1.511532742,26,118.818245,25,177.8396698,0\H,28,1.091301192 ,27,111.9237967,26,-142.0933229,0\H,28,1.090991026,27,109.9974069,26,- 22.0528108,0\H,28,1.093296072,27,112.3598879,26,97.22699804,0\H,26,1.0 85539776,25,119.0860025,24,177.7047384,0\C,25,1.507717068,24,120.84318 25,23,-179.8176204,0\H,33,1.092787628,25,111.4063403,24,-46.09666816,0 \H,33,1.094506678,25,111.1463627,24,73.33558138,0\H,33,1.091145069,25, 111.375724,24,-166.7282833,0\H,24,1.085730791,23,118.6480218,22,-178.9 768333,0\C,23,1.505924149,22,120.270418,21,2.83542278,0\H,38,1.0922088 65,23,110.9102058,22,-49.73537936,0\H,38,1.093906206,23,111.6013325,22 ,68.91959944,0\H,38,1.090759718,23,110.7507451,22,-170.8184428,0\H,20, 1.094258882,19,116.0689983,18,-1.68295726,0\H,19,1.094276792,18,123.93 03386,3,2.67454107,0\H,1,1.092207337,2,110.9090165,3,-49.56250448,0\H, 1,1.093919297,2,111.6031852,3,69.0960501,0\H,1,1.09076709,2,110.752551 5,3,-170.6483777,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-886.3384792 \RMSD=9.482e-09\Dipole=0.0131313,0.0106419,0.0206225\Quadrupole=4.0520 417,-4.2578894,0.2058477,2.0336599,-4.5016462,1.896862\PG=C01 [X(C20H2 4N2)]\\@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 4 hours 10 minutes 41.2 seconds. File lengths (MBytes): RWF= 306 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 09 at Tue May 23 16:51:03 2017.