Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262471/Gau-239532.inp" -scrdir="/scratch/webmo-1704971/262471/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 239534. 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 1-Jun-2025 ****************************************** %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; ---------------------------------------------- C20H24N2 dimine glyoxal mesitylamine (MeOH) C2 ---------------------------------------------- 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 N 5 B12 4 A11 3 D10 0 C 13 B13 5 A12 4 D11 0 C 14 B14 13 A13 5 D12 0 N 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 H 23 B23 22 A22 21 D21 0 H 23 B24 22 A23 21 D22 0 H 23 B25 22 A24 21 D23 0 H 21 B26 20 A25 19 D24 0 C 20 B27 19 A26 18 D25 0 H 28 B28 20 A27 19 D26 0 H 28 B29 20 A28 19 D27 0 H 28 B30 20 A29 19 D28 0 H 19 B31 18 A30 17 D29 0 C 18 B32 17 A31 22 D30 0 H 33 B33 18 A32 17 D31 0 H 33 B34 18 A33 17 D32 0 H 33 B35 18 A34 17 D33 0 H 15 B36 14 A35 13 D34 0 H 14 B37 15 A36 16 D35 0 C 4 B38 3 A37 2 D36 0 H 39 B39 4 A38 3 D37 0 H 39 B40 4 A39 3 D38 0 H 39 B41 4 A40 3 D39 0 H 3 B42 2 A41 7 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 1.50772 B2 1.39542 B3 1.38879 B4 1.41073 B5 1.40819 B6 1.39617 B7 1.08554 B8 1.51163 B9 1.09097 B10 1.09133 B11 1.09327 B12 1.40878 B13 1.27348 B14 1.46244 B15 1.27348 B16 1.40878 B17 1.41073 B18 1.38879 B19 1.39542 B20 1.39054 B21 1.39617 B22 1.51163 B23 1.09133 B24 1.09327 B25 1.09097 B26 1.08554 B27 1.50772 B28 1.09118 B29 1.09462 B30 1.09262 B31 1.08565 B32 1.50589 B33 1.09077 B34 1.09394 B35 1.09215 B36 1.09419 B37 1.09419 B38 1.50589 B39 1.09215 B40 1.09077 B41 1.09394 B42 1.08565 B43 1.09118 B44 1.09462 B45 1.09262 A1 120.85352 A2 121.99067 A3 118.98706 A4 120.28804 A5 118.25071 A6 118.33769 A7 122.84767 A8 109.99687 A9 111.88761 A10 112.38985 A11 116.64042 A12 121.31821 A13 119.99533 A14 119.99533 A15 121.31821 A16 116.64042 A17 118.98706 A18 121.99067 A19 117.82817 A20 122.58478 A21 118.83218 A22 111.88761 A23 112.38985 A24 109.99687 A25 119.07488 A26 120.85352 A27 111.39822 A28 111.12062 A29 111.40722 A30 118.67072 A31 120.27715 A32 110.75766 A33 111.59087 A34 110.90886 A35 116.07306 A36 116.07306 A37 120.72732 A38 110.90886 A39 110.75766 A40 111.59087 A41 119.33204 A42 111.39822 A43 111.12062 A44 111.40722 D1 179.66358 D2 -1.93705 D3 3.00565 D4 -1.72725 D5 178.71496 D6 175.20393 D7 -155.12814 D8 -35.10761 D9 85.56869 D10 178.20651 D11 129.3418 D12 178.41962 D13 -178.95986 D14 178.41962 D15 129.3418 D16 178.20651 D17 -1.93705 D18 -0.39795 D19 1.74637 D20 -177.74421 D21 141.80657 D22 -97.51713 D23 21.78604 D24 -177.65143 D25 179.66358 D26 164.14468 D27 -75.97345 D28 43.45449 D29 179.00198 D30 -178.04458 D31 170.61047 D32 -69.13091 D33 49.51181 D34 2.08757 D35 2.08757 D36 179.11806 D37 -131.5569 D38 -10.45825 D39 109.80038 D40 178.657 D41 164.14468 D42 -75.97345 D43 43.45449 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 1.507719 3 6 0 1.197943 0.000000 2.223354 4 6 0 1.225515 0.006916 3.611851 5 6 0 0.006162 0.055867 4.319619 6 6 0 -1.219090 0.033227 3.625910 7 6 0 -1.187928 -0.001321 2.230510 8 1 0 -2.131300 -0.040225 1.694849 9 6 0 -2.557213 -0.023253 4.326807 10 1 0 -3.305907 -0.463435 3.666576 11 1 0 -2.514903 -0.624569 5.236551 12 1 0 -2.920621 0.967912 4.611000 13 7 0 0.089980 0.021373 5.725484 14 6 0 -0.513990 0.880436 6.445887 15 6 0 -0.435301 0.796958 7.903820 16 7 0 -1.055459 1.644240 8.624422 17 6 0 -1.025791 1.570336 10.030953 18 6 0 -0.686227 2.753844 10.719545 19 6 0 -0.678951 2.745989 12.108291 20 6 0 -1.035619 1.614566 12.843050 21 6 0 -1.413599 0.476242 12.139521 22 6 0 -1.412746 0.419636 10.744495 23 6 0 -1.889017 -0.844373 10.065917 24 1 0 -2.462773 -0.629836 9.162710 25 1 0 -1.062219 -1.498291 9.776023 26 1 0 -2.527320 -1.413628 10.743209 27 1 0 -1.731937 -0.403109 12.690703 28 6 0 -1.011373 1.632212 14.350471 29 1 0 -1.569436 0.792359 14.767473 30 1 0 0.013594 1.567638 14.729246 31 1 0 -1.443686 2.554641 14.745505 32 1 0 -0.400949 3.654935 12.632861 33 6 0 -0.314935 3.997055 9.955172 34 1 0 -0.243695 4.855486 10.624354 35 1 0 0.647640 3.885105 9.447609 36 1 0 -1.052774 4.212508 9.179312 37 1 0 0.188070 -0.007076 8.306537 38 1 0 -1.093888 1.716109 6.042635 39 6 0 2.534790 -0.013203 4.355551 40 1 0 2.525495 -0.772409 5.140601 41 1 0 3.362689 -0.217253 3.675308 42 1 0 2.732275 0.943022 4.848844 43 1 0 2.139778 -0.021167 1.683779 44 1 0 -0.977311 -0.277571 -0.398115 45 1 0 0.247483 0.990644 -0.394428 46 1 0 0.738437 -0.699636 -0.398800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507719 0.000000 3 C 2.525543 1.395421 0.000000 4 C 3.814105 2.435016 1.388788 0.000000 5 C 4.319985 2.812462 2.412010 1.410728 0.000000 6 C 3.825507 2.444180 2.794694 2.444786 1.408186 7 C 2.527123 1.390540 2.385882 2.780804 2.406968 8 H 2.723339 2.139878 3.371171 3.865918 3.386354 9 C 5.026046 3.806197 4.304213 3.849819 2.564606 10 H 4.958586 3.975482 4.752087 4.556096 3.415544 11 H 5.842627 4.540816 4.822309 4.126639 2.767584 12 H 5.543303 4.370038 4.858012 4.371757 3.079414 13 N 5.726231 4.218779 3.673276 2.399395 1.408784 14 C 6.526011 5.042307 4.640654 3.438121 2.339121 15 C 7.955815 6.460242 5.964086 4.669419 3.686543 16 N 8.842973 7.380039 6.982479 5.745393 4.709702 17 C 10.204814 8.727183 8.268588 6.979795 5.998156 18 C 11.088878 9.639103 9.127925 7.856188 6.979795 19 C 12.434313 10.971488 10.429534 9.127925 8.268588 20 C 12.985502 11.496480 10.971488 9.639103 8.727183 21 C 12.230823 10.735934 10.265346 8.939035 7.958850 22 C 10.845096 9.353607 8.921974 7.616125 6.589738 23 C 10.276382 8.804777 8.470423 7.216645 6.117358 24 H 9.508796 8.066029 7.870972 6.694846 5.479175 25 H 9.947050 8.469831 8.024713 6.745101 5.773144 26 H 11.126645 9.678841 9.405523 8.182786 7.059777 27 H 12.814680 11.323481 10.877136 9.557206 8.561932 28 C 14.478363 12.985502 12.434313 11.088878 10.204814 29 H 14.871759 13.375800 12.870165 11.527211 10.591628 30 H 14.812439 13.314144 12.659285 11.291638 10.518832 31 H 15.034638 13.559107 13.050236 11.729186 10.818735 32 H 13.157070 11.717000 11.147773 9.865701 9.068022 33 C 10.732245 9.350673 8.834379 7.650616 6.884440 34 H 11.683836 10.331900 9.809733 8.651151 7.927702 35 H 10.235760 8.863144 8.221115 7.030673 6.432016 36 H 10.154473 8.815151 8.437790 7.339907 6.481946 37 H 8.308669 6.801422 6.166442 4.807969 3.991562 38 H 6.376132 4.970622 4.773303 3.769573 2.633495 39 C 5.039460 3.812542 2.516664 1.505887 2.529827 40 H 5.779318 4.491388 3.296868 2.152760 2.776165 41 H 4.986258 4.006659 2.615625 2.149836 3.428704 42 H 5.644989 4.417887 3.183812 2.162585 2.915273 43 H 2.722904 2.147113 1.085653 2.134040 3.392036 44 H 1.091182 2.159720 3.417730 4.584016 4.830675 45 H 1.094622 2.158886 2.955932 4.239639 4.811890 46 H 1.092621 2.160925 2.752513 4.101437 4.834304 6 7 8 9 10 6 C 0.000000 7 C 1.396175 0.000000 8 H 2.136941 1.085540 0.000000 9 C 1.511629 2.503973 2.666250 0.000000 10 H 2.145492 2.600322 2.333777 1.090966 0.000000 11 H 2.169330 3.344485 3.610022 1.091332 1.765354 12 H 2.176982 3.099737 3.184855 1.093271 1.757594 13 N 2.474271 3.721344 4.602597 2.994315 4.000774 14 C 3.027739 4.359024 5.102516 3.079273 4.162375 15 C 4.415668 5.778420 6.490655 4.239136 5.270977 16 N 5.254261 6.603599 7.212062 4.848226 5.838412 17 C 6.589738 7.958850 8.561932 6.117358 7.059777 18 C 7.616125 8.939035 9.557206 7.216645 8.182786 19 C 8.921974 10.265346 10.877136 8.470423 9.405523 20 C 9.353607 10.735934 11.323481 8.804777 9.678841 21 C 8.527349 9.923078 10.482032 7.911754 8.732389 22 C 7.131694 8.527349 9.089767 6.533963 7.379756 23 C 6.533963 7.911754 8.413092 5.835932 6.565383 24 H 5.713366 7.076415 7.498430 4.874712 5.562917 25 H 6.339878 7.693600 8.280958 5.839923 6.590175 26 H 7.379756 8.732389 9.160561 6.565383 7.182465 27 H 9.089767 10.482032 11.009085 8.413092 9.160561 28 C 10.845096 12.230823 12.814680 10.276382 11.126645 29 H 11.172889 12.567852 13.111155 10.518956 11.305851 30 H 11.276436 12.653998 13.307189 10.832854 11.727191 31 H 11.404095 12.775893 13.323879 10.790494 11.632683 32 H 9.742243 11.054250 11.674264 9.336439 10.285622 33 C 7.522565 8.741826 9.371859 7.271120 8.269723 34 H 8.554753 9.743550 10.356983 8.295394 9.277863 35 H 7.225914 8.400007 9.123377 7.195065 8.243827 36 H 6.952289 8.127759 8.675606 6.614516 7.571744 37 H 4.887739 6.229888 7.006782 4.834780 5.826266 38 H 2.947597 4.182189 4.802517 2.847941 3.910128 39 C 3.824414 4.286556 5.371449 5.092094 5.898402 40 H 4.118890 4.780451 5.839096 5.201674 6.022746 41 H 4.588887 4.779350 5.842729 5.958803 6.673145 42 H 4.235160 4.807852 5.879525 5.402305 6.311539 43 H 3.880312 3.372378 4.271135 5.389557 5.812278 44 H 4.043245 2.651480 2.401776 4.988553 4.688136 45 H 4.385271 3.151936 3.329622 5.584296 5.588621 46 H 4.535117 3.333437 3.612974 5.800876 5.739320 11 12 13 14 15 11 H 0.000000 12 H 1.758385 0.000000 13 N 2.727949 3.346898 0.000000 14 C 2.780501 3.027596 1.273479 0.000000 15 C 3.668760 4.129007 2.371202 1.462439 0.000000 16 N 4.330721 4.477031 3.514195 2.371202 1.273479 17 C 5.479175 5.773144 4.709702 3.686543 2.339121 18 C 6.694846 6.745101 5.745393 4.669419 3.438121 19 C 7.870972 8.024713 6.982479 5.964086 4.640654 20 C 8.066029 8.469831 7.380039 6.460242 5.042307 21 C 7.076415 7.693600 6.603599 5.778420 4.359024 22 C 5.713366 6.339878 5.254261 4.415668 3.027739 23 C 4.874712 5.839923 4.848226 4.239136 3.079273 24 H 3.926508 4.845667 4.330721 3.668760 2.780501 25 H 4.845667 6.017747 4.477031 4.129007 3.027596 26 H 5.562917 6.590175 5.838412 5.270977 4.162375 27 H 7.498430 8.280958 7.212062 6.490655 5.102516 28 C 9.508796 9.947050 8.842973 7.955815 6.526011 29 H 9.681945 10.247461 9.225272 8.388713 6.956725 30 H 10.065303 10.552165 9.135891 8.328543 6.883451 31 H 10.083407 10.363746 9.493701 8.517685 7.135471 32 H 8.802748 8.827179 7.820208 6.781539 5.525672 33 C 6.961656 6.672741 5.818957 4.697661 3.803045 34 H 8.013602 7.644579 6.890494 5.773531 4.889752 35 H 6.933386 6.680964 5.393850 4.403152 3.618383 36 H 6.409407 5.906414 5.549813 4.343340 3.697855 37 H 4.136686 4.926617 2.583073 2.177747 1.094186 38 H 2.854440 2.438510 2.091472 1.094186 2.177747 39 C 5.162298 5.548816 2.802679 3.803045 4.697661 40 H 5.043478 5.741896 2.627529 3.697855 4.343340 41 H 6.095037 6.462208 3.869211 4.889752 5.773531 42 H 5.490039 5.657952 2.932517 3.618383 4.403152 43 H 5.886623 5.929127 4.531982 5.525672 6.781539 44 H 5.850988 5.515335 6.223098 6.956725 8.388713 45 H 6.476698 5.923826 6.198195 6.883451 8.328543 46 H 6.507460 6.423981 6.200581 7.135471 8.517685 16 17 18 19 20 16 N 0.000000 17 C 1.408784 0.000000 18 C 2.399395 1.410728 0.000000 19 C 3.673276 2.412010 1.388788 0.000000 20 C 4.218779 2.812462 2.435016 1.395421 0.000000 21 C 3.721344 2.406968 2.780804 2.385882 1.390540 22 C 2.474271 1.408186 2.444786 2.794694 2.444180 23 C 2.994315 2.564606 3.849819 4.304213 3.806197 24 H 2.727949 2.767584 4.126639 4.822309 4.540816 25 H 3.346898 3.079414 4.371757 4.858012 4.370038 26 H 4.000774 3.415544 4.556096 4.752087 3.975482 27 H 4.602597 3.386354 3.865918 3.371171 2.139878 28 C 5.726231 4.319985 3.814105 2.525543 1.507719 29 H 6.223098 4.830675 4.584016 3.417730 2.159720 30 H 6.198195 4.811890 4.239639 2.955932 2.158886 31 H 6.200581 4.834304 4.101437 2.752513 2.160925 32 H 4.531982 3.392036 2.134040 1.085653 2.147113 33 C 2.802679 2.529827 1.505887 2.516664 3.812542 34 H 3.869211 3.428704 2.149836 2.615625 4.006659 35 H 2.932517 2.915273 2.162585 3.183812 4.417887 36 H 2.627529 2.776165 2.152760 3.296868 4.491388 37 H 2.091472 2.633495 3.769573 4.773303 4.970622 38 H 2.583073 3.991562 4.807969 6.166442 6.801422 39 C 5.818957 6.884440 7.650616 8.834379 9.350673 40 H 5.549813 6.481946 7.339907 8.437790 8.815151 41 H 6.890494 7.927702 8.651151 9.809733 10.331900 42 H 5.393850 6.432016 7.030673 8.221115 8.863144 43 H 7.820208 9.068022 9.865701 11.147773 11.717000 44 H 9.225272 10.591628 11.527211 12.870165 13.375800 45 H 9.135891 10.518832 11.291638 12.659285 13.314144 46 H 9.493701 10.818735 11.729186 13.050236 13.559107 21 22 23 24 25 21 C 0.000000 22 C 1.396175 0.000000 23 C 2.503973 1.511629 0.000000 24 H 3.344485 2.169330 1.091332 0.000000 25 H 3.099737 2.176982 1.093271 1.758385 0.000000 26 H 2.600322 2.145492 1.090966 1.765354 1.757594 27 H 1.085540 2.136941 2.666250 3.610022 3.184855 28 C 2.527123 3.825507 5.026046 5.842627 5.543303 29 H 2.651480 4.043245 4.988553 5.850988 5.515335 30 H 3.151936 4.385271 5.584296 6.476698 5.923826 31 H 3.333437 4.535117 5.800876 6.507460 6.423981 32 H 3.372378 3.880312 5.389557 5.886623 5.929127 33 C 4.286556 3.824414 5.092094 5.162298 5.548816 34 H 4.779350 4.588887 5.958803 6.095037 6.462208 35 H 4.807852 4.235160 5.402305 5.490039 5.657952 36 H 4.780451 4.118890 5.201674 5.043478 5.741896 37 H 4.182189 2.947597 2.847941 2.854440 2.438510 38 H 6.229888 4.887739 4.834780 4.136686 4.926617 39 C 8.741826 7.522565 7.271120 6.961656 6.672741 40 H 8.127759 6.952289 6.614516 6.409407 5.906414 41 H 9.743550 8.554753 8.295394 8.013602 7.644579 42 H 8.400007 7.225914 7.195065 6.933386 6.680965 43 H 11.054250 9.742243 9.336439 8.802748 8.827179 44 H 12.567852 11.172889 10.518956 9.681945 10.247461 45 H 12.653998 11.276436 10.832854 10.065303 10.552165 46 H 12.775893 11.404095 10.790494 10.083407 10.363746 26 27 28 29 30 26 H 0.000000 27 H 2.333777 0.000000 28 C 4.958586 2.723339 0.000000 29 H 4.688136 2.401776 1.091182 0.000000 30 H 5.588621 3.329622 1.094622 1.763095 0.000000 31 H 5.739320 3.612974 1.092621 1.766899 1.760143 32 H 5.812278 4.271135 2.722904 3.757162 2.987220 33 C 5.898402 5.371449 5.039460 5.916256 5.366729 34 H 6.673145 5.842729 4.986258 5.952480 5.265575 35 H 6.311539 5.879525 5.644989 6.540753 5.802444 36 H 6.022746 5.839096 5.779318 6.572054 6.239731 37 H 3.910128 4.802517 6.376132 6.743264 6.615236 38 H 5.826266 7.006782 8.308669 8.786482 8.758183 39 C 8.269723 9.371859 10.732245 11.220594 10.792082 40 H 7.571744 8.675606 10.154473 10.577978 10.184673 41 H 9.277863 10.356983 11.683836 12.181186 11.687250 42 H 8.243827 9.123377 10.235760 10.812337 10.266631 43 H 10.285622 11.674264 13.157070 13.623625 13.312745 44 H 11.305851 13.111155 14.871759 15.214810 15.271665 45 H 11.727191 13.307189 14.812439 15.271665 15.136484 46 H 11.632683 13.323879 15.034638 15.413247 15.314167 31 32 33 34 35 31 H 0.000000 32 H 2.600233 0.000000 33 C 5.128541 2.700827 0.000000 34 H 4.870088 2.345240 1.090772 0.000000 35 H 5.849058 3.361302 1.093940 1.766592 0.000000 36 H 5.820983 3.558478 1.092147 1.776563 1.752308 37 H 7.119363 5.698627 4.359366 5.403999 4.081950 38 H 8.750168 6.904368 4.595370 5.618778 4.396739 39 C 11.418110 9.517755 7.453781 8.409637 6.684848 40 H 10.912279 9.181471 7.348191 8.331456 6.615821 41 H 12.382807 10.459282 8.409637 9.328876 7.584213 42 H 10.861854 8.818305 6.684848 7.584213 5.843817 43 H 13.787121 11.825880 9.517755 10.459282 8.818305 44 H 15.413247 13.623625 11.220594 12.181186 10.812337 45 H 15.314167 13.312745 10.792082 11.687250 10.266631 46 H 15.642953 13.787121 11.418110 12.382807 10.861854 36 37 38 39 40 36 H 0.000000 37 H 4.484006 0.000000 38 H 4.009045 3.120582 0.000000 39 C 7.348191 4.595370 4.359366 0.000000 40 H 7.346059 4.009045 4.484006 1.092147 0.000000 41 H 8.331456 5.618778 5.403999 1.090772 1.776563 42 H 6.615821 4.396739 4.081950 1.093940 1.752308 43 H 9.181471 6.904368 5.698627 2.700827 3.558478 44 H 10.577978 8.786482 6.743264 5.916256 6.572054 45 H 10.184673 8.758183 6.615236 5.366729 6.239731 46 H 10.912279 8.750168 7.119363 5.128541 5.820983 41 42 43 44 45 41 H 0.000000 42 H 1.766592 0.000000 43 H 2.345240 3.361302 0.000000 44 H 5.952480 6.540753 3.757162 0.000000 45 H 5.265575 5.802444 2.987220 1.763095 0.000000 46 H 4.870088 5.849058 2.600233 1.766899 1.760143 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C2[X(C20H24N2)] Deg. of freedom 67 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580407 7.215877 -0.017280 2 6 0 0.261840 5.742273 -0.002285 3 6 0 -0.580407 5.182366 -0.963703 4 6 0 -0.884231 3.827278 -0.976255 5 6 0 -0.291761 2.984853 -0.012174 6 6 0 0.543742 3.524147 0.984863 7 6 0 0.793341 4.897701 0.966119 8 1 0 1.420014 5.318228 1.746399 9 6 0 1.122987 2.693218 2.106939 10 1 0 1.347053 3.329024 2.964700 11 1 0 0.431894 1.915159 2.435601 12 1 0 2.054650 2.198121 1.820365 13 7 0 -0.664375 1.626652 -0.045662 14 6 0 0.209654 0.700519 -0.055673 15 6 0 -0.209654 -0.700519 -0.055673 16 7 0 0.664375 -1.626652 -0.045662 17 6 0 0.291761 -2.984853 -0.012174 18 6 0 0.884231 -3.827278 -0.976255 19 6 0 0.580407 -5.182366 -0.963703 20 6 0 -0.261840 -5.742273 -0.002285 21 6 0 -0.793341 -4.897701 0.966119 22 6 0 -0.543742 -3.524147 0.984863 23 6 0 -1.122987 -2.693218 2.106939 24 1 0 -0.431894 -1.915159 2.435601 25 1 0 -2.054650 -2.198121 1.820365 26 1 0 -1.347053 -3.329024 2.964700 27 1 0 -1.420014 -5.318228 1.746399 28 6 0 -0.580407 -7.215877 -0.017280 29 1 0 -1.009276 -7.540157 0.932242 30 1 0 -1.302648 -7.455293 -0.804201 31 1 0 0.313347 -7.815197 -0.206596 32 1 0 1.026404 -5.823174 -1.718087 33 6 0 1.812505 -3.256461 -2.015568 34 1 0 2.307360 -4.053773 -2.571623 35 1 0 1.276148 -2.628497 -2.732984 36 1 0 2.572066 -2.622141 -1.553518 37 1 0 -1.288759 -0.879550 -0.082558 38 1 0 1.288759 0.879550 -0.082558 39 6 0 -1.812505 3.256461 -2.015568 40 1 0 -2.572066 2.622141 -1.553518 41 1 0 -2.307360 4.053773 -2.571623 42 1 0 -1.276148 2.628497 -2.732984 43 1 0 -1.026404 5.823174 -1.718087 44 1 0 1.009276 7.540157 0.932242 45 1 0 1.302648 7.455293 -0.804201 46 1 0 -0.313347 7.815197 -0.206596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8174518 0.0926503 0.0903071 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 391 symmetry adapted cartesian basis functions of A symmetry. There are 391 symmetry adapted cartesian basis functions of B symmetry. There are 369 symmetry adapted basis functions of A symmetry. There are 369 symmetry adapted basis functions of B symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.7736821919 Hartrees. NAtoms= 46 NActive= 46 NUniq= 23 SFac= 4.00D+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= 369 369 NBsUse= 734 1.00D-06 EigRej= 7.51D-07 NBFU= 367 367 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. 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) = -886.338472420 A.U. after 14 cycles NFock= 14 Conv=0.69D-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 0.18865733D+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 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= 1.72D-12 3.33D-08 XBig12= 4.12D+02 3.15D+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= 1.30D+00 3.82D-01. 3 vectors produced by pass 2 Test12= 1.72D-12 3.33D-08 XBig12= 5.97D-03 3.24D-02. 3 vectors produced by pass 3 Test12= 1.72D-12 3.33D-08 XBig12= 2.37D-05 1.01D-03. 3 vectors produced by pass 4 Test12= 1.72D-12 3.33D-08 XBig12= 9.48D-08 1.76D-04. 3 vectors produced by pass 5 Test12= 1.72D-12 3.33D-08 XBig12= 1.04D-09 9.57D-06. 3 vectors produced by pass 6 Test12= 1.72D-12 3.33D-08 XBig12= 3.35D-12 3.35D-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 C Isotropic = 160.5717 Anisotropy = 41.1980 XX= 146.5819 YX= 11.2781 ZX= 9.0338 XY= 7.7480 YY= 185.7677 ZY= 3.2606 XZ= 7.4645 YZ= -3.4691 ZZ= 149.3657 Eigenvalues: 138.4212 155.2570 188.0371 2 C Isotropic = 41.5420 Anisotropy = 190.6211 XX= 110.5119 YX= -26.3569 ZX= -69.9645 XY= -36.9431 YY= -55.9331 ZY= 14.2324 XZ= -71.8595 YZ= 8.4551 ZZ= 70.0471 Eigenvalues: -61.7750 17.7782 168.6227 3 C Isotropic = 49.9723 Anisotropy = 136.8419 XX= 91.4616 YX= 10.9415 ZX= -68.2499 XY= 14.0151 YY= 21.2931 ZY= 52.1746 XZ= -67.4862 YZ= 54.9553 ZZ= 37.1621 Eigenvalues: -48.0159 56.7325 141.2002 4 C Isotropic = 43.3690 Anisotropy = 179.5347 XX= 73.4434 YX= -32.0727 ZX= -107.5570 XY= -27.1732 YY= 17.0685 ZY= 10.8775 XZ= -92.0630 YZ= 4.9941 ZZ= 39.5950 Eigenvalues: -47.5164 14.5646 163.0587 5 C Isotropic = 28.0070 Anisotropy = 144.8943 XX= 78.8358 YX= -20.2206 ZX= -55.7401 XY= -21.9012 YY= -48.0251 ZY= 6.6158 XZ= -53.0730 YZ= 9.4741 ZZ= 53.2104 Eigenvalues: -51.4369 10.8547 124.6033 6 C Isotropic = 53.1061 Anisotropy = 163.1889 XX= 104.5430 YX= -5.5183 ZX= -85.2226 XY= -6.5783 YY= 19.4819 ZY= 31.0790 XZ= -79.3899 YZ= 20.9699 ZZ= 35.2935 Eigenvalues: -26.9440 24.3637 161.8987 7 C Isotropic = 48.7198 Anisotropy = 130.3209 XX= 70.1981 YX= -33.2524 ZX= -80.9116 XY= -36.4637 YY= 43.8707 ZY= -25.5308 XZ= -79.8107 YZ= -22.7777 ZZ= 32.0905 Eigenvalues: -49.2726 59.8315 135.6004 8 H Isotropic = 24.7731 Anisotropy = 8.8510 XX= 21.3300 YX= -0.9781 ZX= 0.6354 XY= -0.5464 YY= 29.4533 ZY= -3.0282 XZ= 1.2915 YZ= -2.5252 ZZ= 23.5362 Eigenvalues: 20.9564 22.6892 30.6738 9 C Isotropic = 162.3332 Anisotropy = 26.5988 XX= 150.8382 YX= -7.2851 ZX= 8.4269 XY= 2.8398 YY= 164.7342 ZY= -8.0313 XZ= 9.6011 YZ= -9.4476 ZZ= 171.4272 Eigenvalues: 147.3809 159.5530 180.0657 10 H Isotropic = 29.9191 Anisotropy = 7.7680 XX= 25.3430 YX= 1.2010 ZX= 1.7016 XY= 0.3411 YY= 31.0240 ZY= 0.8229 XZ= 3.5955 YZ= 2.7414 ZZ= 33.3903 Eigenvalues: 24.5410 30.1185 35.0977 11 H Isotropic = 29.7244 Anisotropy = 6.7073 XX= 26.9139 YX= 3.2570 ZX= 0.3881 XY= 3.6734 YY= 32.0182 ZY= -1.0134 XZ= 0.6964 YZ= -2.3802 ZZ= 30.2412 Eigenvalues: 24.8621 30.1152 34.1960 12 H Isotropic = 29.3269 Anisotropy = 8.1717 XX= 31.4952 YX= -4.0246 ZX= 1.8831 XY= -3.5678 YY= 30.0666 ZY= 0.0110 XZ= 2.0690 YZ= 1.5644 ZZ= 26.4189 Eigenvalues: 24.7242 28.4817 34.7747 13 N Isotropic = -152.5455 Anisotropy = 520.0823 XX= -138.3931 YX= 47.8879 ZX= -16.3428 XY= 12.5988 YY= -512.7582 ZY= -17.9661 XZ= -7.8457 YZ= -4.8140 ZZ= 193.5147 Eigenvalues: -515.3379 -136.4747 194.1760 14 C Isotropic = 14.3616 Anisotropy = 135.3256 XX= -29.2968 YX= -28.1711 ZX= 4.6115 XY= -61.1245 YY= -31.6896 ZY= 0.7299 XZ= 11.1981 YZ= 0.0885 ZZ= 104.0710 Eigenvalues: -75.3453 13.8514 104.5787 15 C Isotropic = 14.3616 Anisotropy = 135.3256 XX= -29.2968 YX= -28.1711 ZX= -4.6115 XY= -61.1245 YY= -31.6896 ZY= -0.7299 XZ= -11.1981 YZ= -0.0885 ZZ= 104.0710 Eigenvalues: -75.3453 13.8514 104.5787 16 N Isotropic = -152.5455 Anisotropy = 520.0823 XX= -138.3931 YX= 47.8879 ZX= 16.3428 XY= 12.5988 YY= -512.7582 ZY= 17.9661 XZ= 7.8457 YZ= 4.8140 ZZ= 193.5147 Eigenvalues: -515.3379 -136.4747 194.1760 17 C Isotropic = 28.0070 Anisotropy = 144.8943 XX= 78.8358 YX= -20.2206 ZX= 55.7401 XY= -21.9012 YY= -48.0251 ZY= -6.6158 XZ= 53.0730 YZ= -9.4741 ZZ= 53.2104 Eigenvalues: -51.4369 10.8547 124.6033 18 C Isotropic = 43.3690 Anisotropy = 179.5347 XX= 73.4434 YX= -32.0727 ZX= 107.5570 XY= -27.1732 YY= 17.0685 ZY= -10.8775 XZ= 92.0630 YZ= -4.9941 ZZ= 39.5950 Eigenvalues: -47.5164 14.5646 163.0587 19 C Isotropic = 49.9723 Anisotropy = 136.8419 XX= 91.4616 YX= 10.9415 ZX= 68.2499 XY= 14.0151 YY= 21.2931 ZY= -52.1746 XZ= 67.4862 YZ= -54.9553 ZZ= 37.1621 Eigenvalues: -48.0159 56.7325 141.2002 20 C Isotropic = 41.5420 Anisotropy = 190.6211 XX= 110.5119 YX= -26.3569 ZX= 69.9645 XY= -36.9431 YY= -55.9331 ZY= -14.2324 XZ= 71.8595 YZ= -8.4551 ZZ= 70.0471 Eigenvalues: -61.7750 17.7782 168.6227 21 C Isotropic = 48.7198 Anisotropy = 130.3209 XX= 70.1981 YX= -33.2524 ZX= 80.9116 XY= -36.4637 YY= 43.8707 ZY= 25.5308 XZ= 79.8107 YZ= 22.7777 ZZ= 32.0905 Eigenvalues: -49.2726 59.8315 135.6004 22 C Isotropic = 53.1061 Anisotropy = 163.1889 XX= 104.5430 YX= -5.5183 ZX= 85.2226 XY= -6.5783 YY= 19.4819 ZY= -31.0790 XZ= 79.3899 YZ= -20.9699 ZZ= 35.2935 Eigenvalues: -26.9440 24.3637 161.8987 23 C Isotropic = 162.3332 Anisotropy = 26.5988 XX= 150.8382 YX= -7.2851 ZX= -8.4269 XY= 2.8398 YY= 164.7342 ZY= 8.0313 XZ= -9.6011 YZ= 9.4476 ZZ= 171.4272 Eigenvalues: 147.3809 159.5530 180.0657 24 H Isotropic = 29.7244 Anisotropy = 6.7073 XX= 26.9139 YX= 3.2570 ZX= -0.3881 XY= 3.6734 YY= 32.0182 ZY= 1.0134 XZ= -0.6964 YZ= 2.3802 ZZ= 30.2412 Eigenvalues: 24.8621 30.1152 34.1960 25 H Isotropic = 29.3269 Anisotropy = 8.1717 XX= 31.4952 YX= -4.0246 ZX= -1.8831 XY= -3.5678 YY= 30.0666 ZY= -0.0110 XZ= -2.0690 YZ= -1.5644 ZZ= 26.4189 Eigenvalues: 24.7242 28.4817 34.7747 26 H Isotropic = 29.9191 Anisotropy = 7.7680 XX= 25.3430 YX= 1.2010 ZX= -1.7016 XY= 0.3411 YY= 31.0240 ZY= -0.8229 XZ= -3.5955 YZ= -2.7414 ZZ= 33.3903 Eigenvalues: 24.5410 30.1185 35.0977 27 H Isotropic = 24.7731 Anisotropy = 8.8510 XX= 21.3300 YX= -0.9781 ZX= -0.6354 XY= -0.5464 YY= 29.4533 ZY= 3.0282 XZ= -1.2915 YZ= 2.5252 ZZ= 23.5362 Eigenvalues: 20.9564 22.6892 30.6738 28 C Isotropic = 160.5717 Anisotropy = 41.1980 XX= 146.5819 YX= 11.2781 ZX= -9.0338 XY= 7.7480 YY= 185.7677 ZY= -3.2606 XZ= -7.4645 YZ= 3.4691 ZZ= 149.3657 Eigenvalues: 138.4212 155.2570 188.0371 29 H Isotropic = 29.9178 Anisotropy = 7.1057 XX= 26.8956 YX= 0.7559 ZX= -3.4618 XY= 2.2156 YY= 31.6699 ZY= -2.7711 XZ= -3.0686 YZ= -0.7334 ZZ= 31.1879 Eigenvalues: 25.0962 30.0022 34.6549 30 H Isotropic = 29.3642 Anisotropy = 8.3933 XX= 28.9021 YX= 4.2140 ZX= 2.3796 XY= 2.8186 YY= 29.8892 ZY= 2.2804 XZ= 2.1393 YZ= 2.7354 ZZ= 29.3013 Eigenvalues: 25.8430 27.2899 34.9597 31 H Isotropic = 29.5439 Anisotropy = 7.7428 XX= 29.4982 YX= -2.4894 ZX= -2.2015 XY= -3.2074 YY= 32.9158 ZY= 1.0016 XZ= -2.2037 YZ= -0.7628 ZZ= 26.2177 Eigenvalues: 24.9104 29.0155 34.7058 32 H Isotropic = 24.7633 Anisotropy = 8.6264 XX= 23.6912 YX= 2.6825 ZX= -2.5176 XY= 3.0908 YY= 27.6350 ZY= -2.5204 XZ= -2.0519 YZ= -2.2547 ZZ= 22.9637 Eigenvalues: 21.0130 22.7626 30.5142 33 C Isotropic = 161.8560 Anisotropy = 28.7967 XX= 163.3233 YX= 2.3891 ZX= -17.5417 XY= 4.5398 YY= 159.0518 ZY= -0.3538 XZ= -15.8924 YZ= -6.4952 ZZ= 163.1928 Eigenvalues: 146.5408 157.9733 181.0537 34 H Isotropic = 30.0300 Anisotropy = 7.5489 XX= 29.0731 YX= -2.0869 ZX= -4.5407 XY= -0.5243 YY= 31.7370 ZY= 1.1782 XZ= -3.7890 YZ= 2.9317 ZZ= 29.2798 Eigenvalues: 24.9692 30.0582 35.0626 35 H Isotropic = 29.8726 Anisotropy = 8.0568 XX= 26.1542 YX= -2.1350 ZX= 0.8244 XY= -1.4345 YY= 30.5828 ZY= -3.1738 XZ= -0.8415 YZ= -3.2126 ZZ= 32.8809 Eigenvalues: 25.3337 29.0403 35.2438 36 H Isotropic = 29.1944 Anisotropy = 7.0750 XX= 30.8034 YX= 3.8110 ZX= -0.7894 XY= 3.0277 YY= 30.0041 ZY= 1.8694 XZ= -1.1896 YZ= 2.2960 ZZ= 26.7759 Eigenvalues: 24.6292 29.0429 33.9111 37 H Isotropic = 23.5466 Anisotropy = 7.8025 XX= 20.5886 YX= -2.5081 ZX= -0.6441 XY= -3.6435 YY= 26.5420 ZY= -1.3814 XZ= 0.8065 YZ= -3.2408 ZZ= 23.5092 Eigenvalues: 19.1081 22.7835 28.7483 38 H Isotropic = 23.5466 Anisotropy = 7.8025 XX= 20.5886 YX= -2.5081 ZX= 0.6441 XY= -3.6435 YY= 26.5420 ZY= 1.3814 XZ= -0.8065 YZ= 3.2408 ZZ= 23.5092 Eigenvalues: 19.1081 22.7835 28.7483 39 C Isotropic = 161.8560 Anisotropy = 28.7967 XX= 163.3233 YX= 2.3891 ZX= 17.5417 XY= 4.5398 YY= 159.0518 ZY= 0.3538 XZ= 15.8924 YZ= 6.4952 ZZ= 163.1928 Eigenvalues: 146.5408 157.9733 181.0537 40 H Isotropic = 29.1944 Anisotropy = 7.0750 XX= 30.8034 YX= 3.8110 ZX= 0.7894 XY= 3.0277 YY= 30.0041 ZY= -1.8694 XZ= 1.1896 YZ= -2.2960 ZZ= 26.7759 Eigenvalues: 24.6292 29.0429 33.9111 41 H Isotropic = 30.0300 Anisotropy = 7.5489 XX= 29.0731 YX= -2.0869 ZX= 4.5407 XY= -0.5243 YY= 31.7370 ZY= -1.1782 XZ= 3.7890 YZ= -2.9317 ZZ= 29.2798 Eigenvalues: 24.9692 30.0582 35.0626 42 H Isotropic = 29.8726 Anisotropy = 8.0568 XX= 26.1542 YX= -2.1350 ZX= -0.8244 XY= -1.4345 YY= 30.5828 ZY= 3.1738 XZ= 0.8415 YZ= 3.2126 ZZ= 32.8809 Eigenvalues: 25.3337 29.0403 35.2438 43 H Isotropic = 24.7633 Anisotropy = 8.6264 XX= 23.6912 YX= 2.6825 ZX= 2.5176 XY= 3.0908 YY= 27.6350 ZY= 2.5204 XZ= 2.0519 YZ= 2.2547 ZZ= 22.9637 Eigenvalues: 21.0130 22.7626 30.5142 44 H Isotropic = 29.9178 Anisotropy = 7.1057 XX= 26.8956 YX= 0.7559 ZX= 3.4618 XY= 2.2156 YY= 31.6699 ZY= 2.7711 XZ= 3.0686 YZ= 0.7334 ZZ= 31.1879 Eigenvalues: 25.0962 30.0022 34.6549 45 H Isotropic = 29.3642 Anisotropy = 8.3933 XX= 28.9021 YX= 4.2140 ZX= -2.3796 XY= 2.8186 YY= 29.8892 ZY= -2.2804 XZ= -2.1393 YZ= -2.7354 ZZ= 29.3013 Eigenvalues: 25.8430 27.2899 34.9597 46 H Isotropic = 29.5439 Anisotropy = 7.7428 XX= 29.4982 YX= -2.4894 ZX= 2.2015 XY= -3.2074 YY= 32.9158 ZY= -1.0016 XZ= 2.2037 YZ= 0.7628 ZZ= 26.2177 Eigenvalues: 24.9104 29.0155 34.7058 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 (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32651 -14.32651 -10.22523 -10.22487 -10.20349 Alpha occ. eigenvalues -- -10.20349 -10.18467 -10.18467 -10.18075 -10.18075 Alpha occ. eigenvalues -- -10.17871 -10.17871 -10.16877 -10.16877 -10.16696 Alpha occ. eigenvalues -- -10.16696 -10.16552 -10.16552 -10.16465 -10.16465 Alpha occ. eigenvalues -- -10.16145 -10.16145 -0.95867 -0.94031 -0.86233 Alpha occ. eigenvalues -- -0.85630 -0.78954 -0.78643 -0.78582 -0.77785 Alpha occ. eigenvalues -- -0.72637 -0.70453 -0.70359 -0.68838 -0.68145 Alpha occ. eigenvalues -- -0.68071 -0.64260 -0.59581 -0.58313 -0.57979 Alpha occ. eigenvalues -- -0.56474 -0.56419 -0.53300 -0.50090 -0.49513 Alpha occ. eigenvalues -- -0.49039 -0.46283 -0.44942 -0.44309 -0.43245 Alpha occ. eigenvalues -- -0.42584 -0.42550 -0.42301 -0.41727 -0.41593 Alpha occ. eigenvalues -- -0.41350 -0.41184 -0.40772 -0.40699 -0.40499 Alpha occ. eigenvalues -- -0.40391 -0.39980 -0.39754 -0.38054 -0.37104 Alpha occ. eigenvalues -- -0.37050 -0.35927 -0.35263 -0.34981 -0.34406 Alpha occ. eigenvalues -- -0.33940 -0.33646 -0.31271 -0.28720 -0.28526 Alpha occ. eigenvalues -- -0.24340 -0.24338 -0.22840 -0.21723 Alpha virt. eigenvalues -- -0.08111 -0.01188 -0.01146 -0.00949 -0.00206 Alpha virt. eigenvalues -- 0.00480 0.00529 0.01293 0.01537 0.01660 Alpha virt. eigenvalues -- 0.01924 0.02525 0.02874 0.03056 0.03560 Alpha virt. eigenvalues -- 0.04313 0.04457 0.04867 0.04954 0.05236 Alpha virt. eigenvalues -- 0.05570 0.05690 0.06214 0.06977 0.07006 Alpha virt. eigenvalues -- 0.07390 0.07407 0.07803 0.08008 0.08071 Alpha virt. eigenvalues -- 0.08305 0.08810 0.09021 0.09208 0.09580 Alpha virt. eigenvalues -- 0.10427 0.10646 0.11150 0.11279 0.11909 Alpha virt. eigenvalues -- 0.12158 0.12703 0.12939 0.13325 0.13452 Alpha virt. eigenvalues -- 0.13708 0.14074 0.14120 0.14617 0.14704 Alpha virt. eigenvalues -- 0.14792 0.15845 0.16184 0.16464 0.16627 Alpha virt. eigenvalues -- 0.16981 0.17089 0.17127 0.17226 0.17396 Alpha virt. eigenvalues -- 0.17772 0.17789 0.18297 0.18925 0.19000 Alpha virt. eigenvalues -- 0.19045 0.19596 0.19612 0.20162 0.20382 Alpha virt. eigenvalues -- 0.20594 0.20923 0.21045 0.21374 0.21616 Alpha virt. eigenvalues -- 0.21861 0.21861 0.22360 0.22486 0.22784 Alpha virt. eigenvalues -- 0.22936 0.23434 0.23522 0.23820 0.23852 Alpha virt. eigenvalues -- 0.24290 0.24300 0.24584 0.24654 0.25414 Alpha virt. eigenvalues -- 0.25617 0.25694 0.25925 0.26080 0.26452 Alpha virt. eigenvalues -- 0.26625 0.26680 0.27537 0.27723 0.27728 Alpha virt. eigenvalues -- 0.28029 0.28060 0.28462 0.28666 0.29013 Alpha virt. eigenvalues -- 0.29069 0.29112 0.30056 0.30285 0.31103 Alpha virt. eigenvalues -- 0.31233 0.31859 0.32298 0.32327 0.32831 Alpha virt. eigenvalues -- 0.32854 0.33295 0.33562 0.33931 0.34254 Alpha virt. eigenvalues -- 0.34801 0.35452 0.36434 0.36767 0.37009 Alpha virt. eigenvalues -- 0.37063 0.37658 0.38345 0.39012 0.39438 Alpha virt. eigenvalues -- 0.40450 0.41315 0.41399 0.42583 0.43447 Alpha virt. eigenvalues -- 0.43570 0.43694 0.44528 0.44918 0.45042 Alpha virt. eigenvalues -- 0.46028 0.46609 0.47351 0.48300 0.48560 Alpha virt. eigenvalues -- 0.49364 0.49705 0.50740 0.50778 0.52019 Alpha virt. eigenvalues -- 0.52022 0.53276 0.53383 0.53459 0.53834 Alpha virt. eigenvalues -- 0.54479 0.55254 0.55408 0.55441 0.56414 Alpha virt. eigenvalues -- 0.56849 0.57116 0.57507 0.58187 0.58209 Alpha virt. eigenvalues -- 0.58720 0.58960 0.59997 0.60271 0.60466 Alpha virt. eigenvalues -- 0.60561 0.60982 0.61142 0.61539 0.61926 Alpha virt. eigenvalues -- 0.62409 0.62515 0.62739 0.63047 0.63611 Alpha virt. eigenvalues -- 0.64158 0.65197 0.65378 0.65467 0.65655 Alpha virt. eigenvalues -- 0.65907 0.66635 0.66918 0.67159 0.67272 Alpha virt. eigenvalues -- 0.67509 0.67553 0.67822 0.68042 0.68130 Alpha virt. eigenvalues -- 0.68769 0.68906 0.69192 0.70468 0.70529 Alpha virt. eigenvalues -- 0.70831 0.70890 0.71127 0.72277 0.72395 Alpha virt. eigenvalues -- 0.72861 0.72949 0.73048 0.73417 0.74225 Alpha virt. eigenvalues -- 0.74601 0.74830 0.74941 0.76180 0.76555 Alpha virt. eigenvalues -- 0.76997 0.78147 0.79053 0.80105 0.80848 Alpha virt. eigenvalues -- 0.81590 0.81695 0.81982 0.82732 0.82807 Alpha virt. eigenvalues -- 0.83460 0.83574 0.83937 0.84293 0.84795 Alpha virt. eigenvalues -- 0.84995 0.85743 0.87301 0.87785 0.88288 Alpha virt. eigenvalues -- 0.88489 0.89349 0.89373 0.89593 0.89605 Alpha virt. eigenvalues -- 0.90838 0.91059 0.91568 0.91714 0.92041 Alpha virt. eigenvalues -- 0.93317 0.93638 0.94101 0.95187 0.95842 Alpha virt. eigenvalues -- 0.96249 0.97201 0.97726 0.98782 0.99167 Alpha virt. eigenvalues -- 0.99616 1.00357 1.00764 1.01261 1.01295 Alpha virt. eigenvalues -- 1.01882 1.03019 1.03173 1.04862 1.05878 Alpha virt. eigenvalues -- 1.06655 1.07203 1.07699 1.09357 1.09396 Alpha virt. eigenvalues -- 1.11338 1.11550 1.12337 1.12556 1.12916 Alpha virt. eigenvalues -- 1.14066 1.14927 1.15402 1.15764 1.16088 Alpha virt. eigenvalues -- 1.16478 1.16548 1.18464 1.18986 1.19452 Alpha virt. eigenvalues -- 1.21629 1.22073 1.22527 1.23026 1.23832 Alpha virt. eigenvalues -- 1.24009 1.24323 1.25304 1.25835 1.25846 Alpha virt. eigenvalues -- 1.27101 1.27440 1.28491 1.29664 1.29725 Alpha virt. eigenvalues -- 1.30474 1.30899 1.31645 1.32067 1.33525 Alpha virt. eigenvalues -- 1.33558 1.34297 1.35086 1.35444 1.36365 Alpha virt. eigenvalues -- 1.37236 1.37486 1.37669 1.38255 1.39669 Alpha virt. eigenvalues -- 1.39914 1.41774 1.42495 1.42913 1.43596 Alpha virt. eigenvalues -- 1.43788 1.44853 1.45301 1.46191 1.46407 Alpha virt. eigenvalues -- 1.47579 1.48990 1.49034 1.49925 1.50053 Alpha virt. eigenvalues -- 1.53080 1.53416 1.54295 1.55489 1.57048 Alpha virt. eigenvalues -- 1.57654 1.58235 1.61594 1.62832 1.63902 Alpha virt. eigenvalues -- 1.64007 1.65695 1.67480 1.68152 1.69189 Alpha virt. eigenvalues -- 1.70044 1.70695 1.73176 1.73600 1.75382 Alpha virt. eigenvalues -- 1.76029 1.76783 1.77194 1.78950 1.80597 Alpha virt. eigenvalues -- 1.81064 1.81250 1.81514 1.82771 1.82773 Alpha virt. eigenvalues -- 1.84050 1.84268 1.85015 1.87676 1.89377 Alpha virt. eigenvalues -- 1.90313 1.91327 1.91371 1.93295 1.93865 Alpha virt. eigenvalues -- 1.94398 1.94733 1.97567 1.98458 1.98529 Alpha virt. eigenvalues -- 1.98781 1.99230 2.00957 2.01255 2.01533 Alpha virt. eigenvalues -- 2.02763 2.03796 2.05735 2.06534 2.07654 Alpha virt. eigenvalues -- 2.12279 2.13301 2.18862 2.18932 2.20762 Alpha virt. eigenvalues -- 2.21254 2.21745 2.22056 2.23742 2.23859 Alpha virt. eigenvalues -- 2.24908 2.25218 2.26542 2.27521 2.28567 Alpha virt. eigenvalues -- 2.28944 2.30611 2.30898 2.33342 2.34332 Alpha virt. eigenvalues -- 2.34576 2.35192 2.35991 2.36082 2.36321 Alpha virt. eigenvalues -- 2.36593 2.36849 2.37303 2.37965 2.37971 Alpha virt. eigenvalues -- 2.38658 2.38757 2.39585 2.41695 2.45072 Alpha virt. eigenvalues -- 2.45551 2.47187 2.47334 2.47529 2.48007 Alpha virt. eigenvalues -- 2.59162 2.59982 2.60490 2.61019 2.62278 Alpha virt. eigenvalues -- 2.66211 2.66326 2.67468 2.67502 2.69289 Alpha virt. eigenvalues -- 2.69707 2.69778 2.70411 2.71053 2.72095 Alpha virt. eigenvalues -- 2.73951 2.74510 2.74853 2.76591 2.78469 Alpha virt. eigenvalues -- 2.78548 2.79506 2.80102 2.80507 2.81982 Alpha virt. eigenvalues -- 2.83513 2.84347 2.85135 2.88736 2.89398 Alpha virt. eigenvalues -- 2.89625 2.91777 2.92133 2.92387 2.92672 Alpha virt. eigenvalues -- 2.93201 2.94924 2.95143 2.98078 2.98492 Alpha virt. eigenvalues -- 2.99079 3.00910 3.02269 3.03600 3.07856 Alpha virt. eigenvalues -- 3.08197 3.09260 3.12835 3.13161 3.13264 Alpha virt. eigenvalues -- 3.13482 3.15016 3.15567 3.15978 3.17241 Alpha virt. eigenvalues -- 3.17553 3.18991 3.19927 3.20103 3.20170 Alpha virt. eigenvalues -- 3.21118 3.22350 3.23362 3.25350 3.25552 Alpha virt. eigenvalues -- 3.26456 3.28043 3.28803 3.28939 3.29859 Alpha virt. eigenvalues -- 3.30570 3.32361 3.32929 3.33957 3.34107 Alpha virt. eigenvalues -- 3.34697 3.35194 3.36645 3.36686 3.37868 Alpha virt. eigenvalues -- 3.38338 3.39789 3.40470 3.42118 3.42469 Alpha virt. eigenvalues -- 3.42621 3.43349 3.44536 3.45291 3.46714 Alpha virt. eigenvalues -- 3.46970 3.48637 3.48783 3.49558 3.49845 Alpha virt. eigenvalues -- 3.50170 3.50360 3.51120 3.51384 3.51970 Alpha virt. eigenvalues -- 3.53085 3.53304 3.54650 3.54760 3.56054 Alpha virt. eigenvalues -- 3.56763 3.57430 3.57644 3.58496 3.59708 Alpha virt. eigenvalues -- 3.60958 3.62999 3.63150 3.63331 3.64188 Alpha virt. eigenvalues -- 3.66198 3.67466 3.67546 3.67868 3.68104 Alpha virt. eigenvalues -- 3.69256 3.70091 3.70186 3.70841 3.71788 Alpha virt. eigenvalues -- 3.71906 3.72506 3.73610 3.75994 3.76085 Alpha virt. eigenvalues -- 3.77010 3.77217 3.78254 3.78756 3.79327 Alpha virt. eigenvalues -- 3.81406 3.81541 3.85642 3.85822 3.87044 Alpha virt. eigenvalues -- 3.88485 3.89578 3.91075 3.91754 3.92131 Alpha virt. eigenvalues -- 3.92903 3.93763 3.96735 3.97152 3.98559 Alpha virt. eigenvalues -- 3.99965 4.00536 4.01169 4.04374 4.05947 Alpha virt. eigenvalues -- 4.06939 4.07480 4.11508 4.11582 4.15459 Alpha virt. eigenvalues -- 4.15715 4.18211 4.18438 4.20652 4.20917 Alpha virt. eigenvalues -- 4.20944 4.22108 4.23559 4.23861 4.25500 Alpha virt. eigenvalues -- 4.25984 4.27846 4.30153 4.31265 4.31604 Alpha virt. eigenvalues -- 4.34166 4.34344 4.36179 4.36614 4.37337 Alpha virt. eigenvalues -- 4.38326 4.45498 4.46270 4.52451 4.63942 Alpha virt. eigenvalues -- 4.64156 4.66696 4.68499 4.71498 4.71579 Alpha virt. eigenvalues -- 4.87735 4.88057 4.89881 4.89909 5.05287 Alpha virt. eigenvalues -- 5.06671 5.10070 5.11999 5.15163 5.19283 Alpha virt. eigenvalues -- 5.24246 5.31021 5.33251 5.33327 5.51813 Alpha virt. eigenvalues -- 5.52664 5.63592 5.78428 23.64905 23.65072 Alpha virt. eigenvalues -- 23.93640 23.94338 23.94970 23.95320 23.98348 Alpha virt. eigenvalues -- 24.01612 24.01761 24.05590 24.16688 24.17081 Alpha virt. eigenvalues -- 24.17847 24.19044 24.19430 24.19753 24.20634 Alpha virt. eigenvalues -- 24.21052 24.33185 24.34114 35.73331 35.74890 Condensed to 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0.000298 -0.020175 0.005432 17 C 0.000037 0.000920 0.004976 0.003158 -0.093653 0.019158 18 C -0.000006 0.000689 -0.001530 -0.007544 0.003158 0.007692 19 C -0.000001 0.000046 -0.000244 -0.001530 0.004976 0.000232 20 C 0.000000 0.000010 0.000046 0.000689 0.000920 -0.000633 21 C -0.000001 -0.000073 -0.000130 -0.001342 -0.000668 0.005188 22 C 0.000012 -0.000633 0.000232 0.007692 0.019158 -0.008643 23 C 0.000001 0.000079 -0.000171 -0.000070 0.004945 0.002591 24 H -0.000000 0.000002 -0.000002 -0.000270 -0.001077 -0.001115 25 H 0.000000 0.000009 -0.000005 -0.000005 -0.000422 0.000746 26 H 0.000000 0.000000 0.000000 0.000013 -0.000031 -0.000066 27 H 0.000000 0.000000 0.000000 0.000001 0.000009 -0.000006 28 C 0.000000 0.000000 -0.000001 -0.000006 0.000037 0.000012 29 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 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0.000967 -0.001155 3 C -0.729380 0.046013 0.169263 -0.003032 -0.003848 0.006550 4 C 0.736248 -0.017166 -0.303794 0.001568 0.001622 0.003002 5 C -1.160443 -0.004264 -0.332583 0.022717 0.032163 -0.049249 6 C -1.509708 -0.024681 -0.101195 -0.045518 -0.051852 -0.000341 7 C 8.933241 0.311027 0.135296 -0.037541 -0.030184 0.046072 8 H 0.311027 0.599271 0.007441 0.004492 0.000122 0.000392 9 C 0.135296 0.007441 6.016402 0.397861 0.411379 0.367200 10 H -0.037541 0.004492 0.397861 0.562536 -0.022070 -0.029784 11 H -0.030184 0.000122 0.411379 -0.022070 0.555353 -0.038298 12 H 0.046072 0.000392 0.367200 -0.029784 -0.038298 0.570378 13 N 0.030899 0.000027 0.024180 -0.002186 0.004373 -0.001305 14 C -0.044697 0.000572 -0.075939 0.002240 0.012395 0.009827 15 C 0.005339 0.000389 0.065887 0.001324 -0.006331 -0.022320 16 N 0.003922 0.000004 0.012122 -0.000111 -0.001778 0.000426 17 C -0.000668 0.000009 0.004945 -0.000031 -0.001077 -0.000422 18 C -0.001342 0.000001 -0.000070 0.000013 -0.000270 -0.000005 19 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0.419868 -0.004289 -0.028871 0.000470 0.000472 0.000032 29 H -0.025319 -0.000094 0.000236 0.000001 -0.000000 -0.000000 30 H -0.036911 0.000851 -0.001889 0.000009 -0.000005 0.000001 31 H 0.570106 0.002719 0.001023 -0.000033 0.000005 -0.000003 32 H 0.002719 0.595787 0.011570 0.004347 0.000442 0.000037 33 C 0.001023 0.011570 5.992233 0.407299 0.400851 0.415156 34 H -0.000033 0.004347 0.407299 0.573487 -0.029634 -0.024870 35 H 0.000005 0.000442 0.400851 -0.029634 0.573576 -0.035953 36 H -0.000003 0.000037 0.415156 -0.024870 -0.035953 0.546379 37 H -0.000000 -0.000002 -0.009705 0.000034 -0.000240 0.000011 38 H 0.000000 0.000000 -0.002284 0.000005 -0.000012 0.000053 39 C 0.000000 -0.000000 -0.001508 0.000001 -0.000037 0.000004 40 H 0.000000 -0.000000 0.000004 -0.000000 0.000000 -0.000000 41 H -0.000000 -0.000000 0.000001 0.000000 -0.000000 -0.000000 42 H -0.000000 0.000000 -0.000037 -0.000000 -0.000000 0.000000 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 44 H -0.000000 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0.445688 0.044525 -0.001735 -0.002085 0.007093 15 C 0.445688 -0.107290 -0.076601 0.005034 0.000877 -0.006727 16 N -0.032967 0.019815 -0.001036 0.000034 -0.000006 0.000100 17 C -0.080572 -0.015895 -0.011482 0.000174 0.000005 0.000091 18 C 0.005442 0.001734 -0.002375 -0.000066 0.000006 0.000063 19 C 0.006203 0.001042 0.000369 -0.000002 0.000001 0.000003 20 C 0.006544 0.000135 -0.000102 -0.000002 -0.000000 0.000002 21 C 0.014163 0.001775 0.000059 0.000014 0.000000 0.000001 22 C 0.078849 0.010464 0.002225 0.000047 0.000004 -0.000004 23 C -0.025582 0.002283 0.001363 0.000084 -0.000001 -0.000024 24 H -0.000864 -0.000098 -0.000039 -0.000000 -0.000000 0.000000 25 H -0.003427 -0.000017 -0.000051 0.000001 -0.000000 0.000000 26 H 0.000578 0.000005 -0.000002 -0.000000 -0.000000 -0.000000 27 H 0.000069 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.000524 0.000011 -0.000007 0.000000 0.000000 0.000000 29 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 30 H 0.000002 0.000000 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-0.000003 -0.000033 0.000005 43 44 45 46 1 C -0.004289 0.459708 0.374720 0.419868 2 C 0.007588 -0.112438 0.039830 -0.068176 3 C 0.327887 0.002111 -0.050601 -0.004665 4 C -0.055137 0.007250 -0.002693 0.001550 5 C -0.022996 0.004944 0.000294 0.003088 6 C -0.013415 0.020468 0.007806 -0.000609 7 C 0.072583 -0.012564 -0.012530 0.010412 8 H -0.000562 0.005184 0.000422 -0.000055 9 C -0.000306 -0.001963 0.001493 -0.000421 10 H 0.000000 -0.000037 0.000009 -0.000001 11 H -0.000004 0.000000 -0.000000 -0.000000 12 H 0.000001 0.000006 -0.000003 -0.000000 13 N -0.000947 0.000029 -0.000136 0.000082 14 C -0.000682 0.000157 -0.000676 0.000363 15 C -0.000158 0.000007 -0.000062 0.000048 16 N -0.000000 0.000000 -0.000000 0.000000 17 C -0.000002 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 C -0.000000 -0.000000 0.000000 -0.000000 21 C 0.000000 -0.000000 -0.000000 0.000000 22 C 0.000001 -0.000000 -0.000000 0.000000 23 C 0.000000 -0.000000 0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 0.000000 -0.000000 26 H -0.000000 -0.000000 -0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 28 C 0.000000 -0.000000 0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 30 H -0.000000 0.000000 -0.000000 0.000000 31 H 0.000000 -0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 33 C -0.000000 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 H -0.000002 -0.000000 0.000002 -0.000000 39 C 0.011570 0.000236 -0.001889 0.001023 40 H 0.000037 -0.000000 0.000001 -0.000003 41 H 0.004347 0.000001 0.000009 -0.000033 42 H 0.000442 -0.000000 -0.000005 0.000005 43 H 0.595787 -0.000094 0.000851 0.002719 44 H -0.000094 0.564324 -0.028735 -0.025319 45 H 0.000851 -0.028735 0.569303 -0.036911 46 H 0.002719 -0.025319 -0.036911 0.570106 Mulliken charges: 1 1 C -0.418229 2 C 0.634306 3 C -0.463838 4 C 0.534350 5 C -0.087127 6 C 0.383622 7 C -0.690044 8 H 0.073267 9 C -0.534427 10 H 0.123360 11 H 0.137495 12 H 0.142035 13 N -0.141135 14 C -0.117186 15 C -0.117186 16 N -0.141135 17 C -0.087127 18 C 0.534350 19 C -0.463838 20 C 0.634306 21 C -0.690044 22 C 0.383622 23 C -0.534427 24 H 0.137495 25 H 0.142035 26 H 0.123360 27 H 0.073267 28 C -0.418229 29 H 0.116727 30 H 0.139503 31 H 0.126928 32 H 0.074781 33 C -0.529163 34 H 0.112839 35 H 0.132818 36 H 0.145395 37 H 0.103723 38 H 0.103723 39 C -0.529163 40 H 0.145395 41 H 0.112839 42 H 0.132818 43 H 0.074781 44 H 0.116727 45 H 0.139503 46 H 0.126928 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035072 2 C 0.634306 3 C -0.389057 4 C 0.534350 5 C -0.087127 6 C 0.383622 7 C -0.616777 9 C -0.131537 13 N -0.141135 14 C -0.013463 15 C -0.013463 16 N -0.141135 17 C -0.087127 18 C 0.534350 19 C -0.389057 20 C 0.634306 21 C -0.616777 22 C 0.383622 23 C -0.131537 28 C -0.035072 33 C -0.138111 39 C -0.138111 Electronic spatial extent (au): = 11963.7980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0604 Tot= 0.0604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -135.1497 YY= -119.8260 ZZ= -129.2595 XY= 4.6454 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0713 YY= 8.2524 ZZ= -1.1811 XY= 4.6454 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 3.2083 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5324 XZZ= -0.0000 YZZ= 0.0000 YYZ= -11.3807 XYZ= 28.3081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -887.7005 YYYY= -13809.1930 ZZZZ= -1295.3606 XXXY= -47.4543 XXXZ= -0.0000 YYYX= 27.0296 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2622.6726 XXZZ= -355.0826 YYZZ= -2602.7096 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.6467 N-N= 1.617773682192D+03 E-N=-5.292232244002D+03 KE= 8.823738130570D+02 Symmetry A KE= 4.424977048160D+02 Symmetry B KE= 4.398761082410D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C20H24N2\ESSELMAN\01-Jun- 2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C20H24N2 dimine glyoxal mesitylami ne (MeOH) C2\\0,1\C\C,1,1.507719269\C,2,1.395420995,1,120.8535217\C,3, 1.38878754,2,121.9906713,1,179.6635839,0\C,4,1.410728172,3,118.9870624 ,2,-1.93704513,0\C,5,1.408185653,4,120.2880431,3,3.00565218,0\C,6,1.39 6174585,5,118.2507115,4,-1.72725322,0\H,7,1.085540492,6,118.337694,5,1 78.7149572,0\C,6,1.51162871,5,122.8476729,4,175.2039304,0\H,9,1.090966 249,6,109.9968705,5,-155.128141,0\H,9,1.091331861,6,111.8876098,5,-35. 10761016,0\H,9,1.09327066,6,112.3898541,5,85.56869063,0\N,5,1.40878364 6,4,116.6404241,3,178.2065104,0\C,13,1.273479074,5,121.3182126,4,129.3 417989,0\C,14,1.462438678,13,119.9953284,5,178.4196233,0\N,15,1.273479 074,14,119.9953284,13,-178.9598567,0\C,16,1.408783646,15,121.3182126,1 4,178.4196233,0\C,17,1.410728172,16,116.6404241,15,129.3417989,0\C,18, 1.38878754,17,118.9870624,16,178.2065104,0\C,19,1.395420995,18,121.990 6713,17,-1.93704513,0\C,20,1.390540016,19,117.8281681,18,-0.39794971,0 \C,21,1.396174585,20,122.5847779,19,1.74637289,0\C,22,1.51162871,21,11 8.8321826,20,-177.7442064,0\H,23,1.091331861,22,111.8876098,21,141.806 571,0\H,23,1.09327066,22,112.3898541,21,-97.51712826,0\H,23,1.09096624 9,22,109.9968705,21,21.78604013,0\H,21,1.085540492,20,119.0748804,19,- 177.651434,0\C,20,1.507719269,19,120.8535217,18,179.6635839,0\H,28,1.0 9118229,20,111.3982174,19,164.1446831,0\H,28,1.094621854,20,111.120624 4,19,-75.9734516,0\H,28,1.092621463,20,111.4072158,19,43.45448566,0\H, 19,1.085653149,18,118.6707165,17,179.0019807,0\C,18,1.505887319,17,120 .2771538,22,-178.0445839,0\H,33,1.090772128,18,110.7576569,17,170.6104 652,0\H,33,1.093939782,18,111.5908664,17,-69.13091122,0\H,33,1.0921466 3,18,110.9088556,17,49.51181396,0\H,15,1.094186098,14,116.0730626,13,2 .0875661,0\H,14,1.094186098,15,116.0730626,16,2.0875661,0\C,4,1.505887 319,3,120.727325,2,179.1180639,0\H,39,1.09214663,4,110.9088556,3,-131. 5568979,0\H,39,1.090772128,4,110.7576569,3,-10.45824666,0\H,39,1.09393 9782,4,111.5908664,3,109.800377,0\H,3,1.085653149,2,119.332044,7,178.6 569963,0\H,1,1.09118229,2,111.3982174,3,164.1446831,0\H,1,1.094621854, 2,111.1206244,3,-75.9734516,0\H,1,1.092621463,2,111.4072158,3,43.45448 566,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-886.3384724\RMSD=6.942e- 09\Dipole=-0.0192055,-0.0139775,0.0002362\Quadrupole=-2.7043055,-4.348 2762,7.0525818,2.5182468,0.5300253,-0.5942258\PG=C02 [X(C20H24N2)]\\@ The archive entry for this job was punched. Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 1 hours 40 minutes 21.8 seconds. Elapsed time: 0 days 0 hours 6 minutes 49.8 seconds. File lengths (MBytes): RWF= 315 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 1 18:25:08 2025.