Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33180/Gau-1456369.inp" -scrdir="/scratch/webmo-1704971/33180/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1456370. 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 15-Mar-2023 ****************************************** -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-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; --------------- C15H17O2N amine --------------- 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 N 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 12 B16 13 A15 14 D14 0 H 17 B17 12 A16 13 D15 0 H 16 B18 17 A17 12 D16 0 H 15 B19 14 A18 13 D17 0 O 14 B20 15 A19 16 D18 0 C 21 B21 14 A20 15 D19 0 H 22 B22 21 A21 14 D20 0 H 22 B23 21 A22 14 D21 0 H 22 B24 21 A23 14 D22 0 O 13 B25 14 A24 15 D23 0 H 26 B26 13 A25 14 D24 0 H 11 B27 12 A26 13 D25 0 H 11 B28 12 A27 13 D26 0 H 10 B29 11 A28 12 D27 0 H 4 B30 5 A29 6 D28 0 H 3 B31 4 A30 5 D29 0 H 1 B32 2 A31 3 D30 0 H 1 B33 2 A32 3 D31 0 H 1 B34 2 A33 3 D32 0 Variables: B1 1.50841 B2 1.40018 B3 1.38302 B4 1.40566 B5 1.39885 B6 1.39061 B7 1.08524 B8 1.08176 B9 1.39582 B10 1.46018 B11 1.50951 B12 1.39135 B13 1.40288 B14 1.38711 B15 1.39496 B16 1.39751 B17 1.08352 B18 1.08271 B19 1.08124 B20 1.37316 B21 1.42215 B22 1.0877 B23 1.09347 B24 1.09347 B25 1.3686 B26 0.96779 B27 1.0915 B28 1.10074 B29 1.01033 B30 1.08528 B31 1.08555 B32 1.09147 B33 1.09432 B34 1.09402 A1 121.098 A2 121.66751 A3 121.06174 A4 117.62624 A5 117.02758 A6 119.33772 A7 118.91909 A8 119.20085 A9 120.3574 A10 111.69446 A11 120.29067 A12 120.90019 A13 120.16068 A14 119.21858 A15 118.19647 A16 118.87613 A17 120.19126 A18 120.76516 A19 125.93768 A20 118.26196 A21 106.04569 A22 111.04044 A23 111.03823 A24 119.71018 A25 107.80413 A26 108.24037 A27 109.60492 A28 112.19076 A29 119.14383 A30 118.87062 A31 111.17591 A32 111.57615 A33 111.57998 D1 179.67556 D2 0.14201 D3 0.36292 D4 -0.3316 D5 -179.57175 D6 -179.44362 D7 -177.5188 D8 -163.69698 D9 178.30281 D10 -68.52332 D11 -178.98934 D12 -0.00925 D13 -0.13036 D14 0.23285 D15 179.65953 D16 -179.93133 D17 179.99544 D18 179.98558 D19 0.53718 D20 179.71159 D21 -61.43352 D22 60.83027 D23 179.73305 D24 1.62467 D25 171.81059 D26 55.22955 D27 42.08968 D28 179.90617 D29 -179.91197 D30 177.4437 D31 -62.48633 D32 57.28659 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 1.508408 3 6 0 1.198951 0.000000 2.231605 4 6 0 1.212708 0.006665 3.614539 5 6 0 0.015876 0.010756 4.351735 6 6 0 -1.186390 -0.000007 3.636745 7 6 0 -1.180920 -0.000155 2.242735 8 1 0 -2.132022 -0.007231 1.720139 9 1 0 -2.135260 -0.009334 4.156140 10 7 0 0.074502 0.070200 5.745059 11 6 0 -1.094577 -0.276427 6.548326 12 6 0 -0.803127 -0.184357 8.026572 13 6 0 0.065249 -1.089680 8.628372 14 6 0 0.328909 -1.028956 10.004919 15 6 0 -0.277406 -0.058140 10.788480 16 6 0 -1.146806 0.854348 10.190631 17 6 0 -1.401713 0.790171 8.829708 18 1 0 -2.075537 1.504309 8.371457 19 1 0 -1.620235 1.615445 10.797959 20 1 0 -0.081277 -0.002440 11.850327 21 8 0 1.203518 -1.990899 10.446836 22 6 0 1.525508 -2.023205 11.831682 23 1 0 2.218215 -2.851920 11.960032 24 1 0 2.007640 -1.092931 12.144445 25 1 0 0.632435 -2.196366 12.438413 26 8 0 0.672762 -2.047911 7.863009 27 1 0 1.216791 -2.593448 8.448701 28 1 0 -1.899956 0.422263 6.314726 29 1 0 -1.459741 -1.286176 6.306066 30 1 0 0.924929 -0.328884 6.116902 31 1 0 2.159833 0.016355 4.144342 32 1 0 2.144319 -0.004456 1.698051 33 1 0 -1.016754 -0.045393 -0.394273 34 1 0 0.470111 0.902550 -0.402424 35 1 0 0.549806 -0.855970 -0.402380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508408 0.000000 3 C 2.533287 1.400178 0.000000 4 C 3.812557 2.430327 1.383018 0.000000 5 C 4.351777 2.843391 2.427907 1.405660 0.000000 6 C 3.825367 2.436665 2.768442 2.399209 1.398846 7 C 2.534647 1.390614 2.379898 2.758867 2.424937 8 H 2.739425 2.142522 3.370020 3.843977 3.396923 9 H 4.672571 3.401456 3.849790 3.391530 2.160104 10 N 5.745971 4.237887 3.689671 2.416333 1.395823 11 C 6.644929 5.164811 4.895994 3.743101 2.478022 12 C 8.068758 6.570042 6.133836 4.854495 3.770048 13 C 8.697153 7.203162 6.587208 5.259007 4.416223 14 C 10.063068 8.564907 7.889242 6.533802 5.756516 15 C 10.792203 9.284399 8.683497 7.327351 6.443792 16 C 10.290483 8.799208 8.341378 7.037816 6.013001 17 C 8.975127 7.496038 7.136020 5.886175 4.761227 18 H 8.755118 7.326134 7.119199 5.973588 4.771046 19 H 11.037696 9.567161 9.161871 7.887665 6.841468 20 H 11.850606 10.342238 9.703546 8.336827 7.499233 21 O 10.702734 9.236212 8.453030 7.118330 6.524367 22 C 12.099969 10.629700 9.816388 8.469927 7.897189 23 H 12.493850 11.058497 10.188947 8.878616 8.422078 24 H 12.357697 10.878897 10.005642 8.637149 8.118595 25 H 12.646664 11.166423 10.455807 9.113222 8.405111 26 O 8.153126 6.710253 6.015274 4.749982 4.122942 27 H 8.921160 7.508276 6.736362 5.489055 5.000920 28 H 6.607867 5.185444 5.143288 4.141547 2.773641 29 H 6.599360 5.177123 5.032308 4.007211 2.771081 30 H 6.195171 4.711886 3.908809 2.541108 2.014335 31 H 4.673405 3.407828 2.140589 1.085279 2.153971 32 H 2.735233 2.152693 1.085551 2.130951 3.401844 33 H 1.091467 2.157788 3.436080 4.587350 4.857373 34 H 1.094324 2.164921 2.878179 4.182110 4.858359 35 H 1.094020 2.164736 2.844636 4.161636 4.861883 6 7 8 9 10 6 C 0.000000 7 C 1.394020 0.000000 8 H 2.137206 1.085243 0.000000 9 H 1.081764 2.138216 2.436004 0.000000 10 N 2.457593 3.721197 4.590722 2.722873 0.000000 11 C 2.926113 4.315309 4.945720 2.622387 1.460182 12 C 4.410381 5.799089 6.447359 4.097006 2.457709 13 C 5.260260 6.596693 7.329624 5.100025 3.107877 14 C 6.626350 7.974303 8.702740 6.428062 4.406731 15 C 7.209504 8.593571 9.256187 6.887811 5.057312 16 C 6.609456 7.993772 8.571010 6.175603 4.676493 17 C 5.257148 6.637889 7.191326 4.797868 3.494657 18 H 5.046885 6.373773 6.821142 4.479239 3.684739 19 H 7.353971 8.717511 9.235898 6.857034 5.549028 20 H 8.287594 9.670317 10.335680 7.963630 6.107687 21 O 7.486831 8.772450 9.550707 7.392354 5.256378 22 C 8.865930 10.166877 10.940063 8.739042 6.598087 23 H 9.434079 10.682348 11.483564 9.377301 7.194455 24 H 9.152993 10.459682 11.268616 9.063709 6.785429 25 H 9.252106 10.586002 11.283436 9.002182 7.088695 26 O 5.050907 6.262341 7.054505 5.077565 3.054508 27 H 5.971276 7.140602 7.948372 6.028264 3.963524 28 H 2.803404 4.156508 4.620450 2.213852 2.084934 29 H 2.975605 4.271094 4.808158 2.590141 2.123296 30 H 3.273684 4.421745 5.364694 3.648487 1.010328 31 H 3.384542 3.844088 4.929233 4.295186 2.629411 32 H 3.853852 3.369557 4.276399 4.935284 4.546207 33 H 4.034841 2.642501 2.390820 4.686002 6.236634 34 H 4.457969 3.246174 3.479091 5.329165 6.216177 35 H 4.479015 3.274823 3.523868 5.357842 6.234959 11 12 13 14 15 11 C 0.000000 12 C 1.509514 0.000000 13 C 2.516579 1.391348 0.000000 14 C 3.813220 2.430784 1.402885 0.000000 15 C 4.323694 2.814329 2.418172 1.387109 0.000000 16 C 3.814154 2.424907 2.772900 2.399804 1.394960 17 C 2.537059 1.397511 2.392980 2.772255 2.412568 18 H 2.730771 2.142327 3.373092 3.855773 3.393600 19 H 4.681333 3.404047 3.855601 3.379487 2.145732 20 H 5.404911 3.895544 3.403609 2.151167 1.081244 21 O 4.839322 3.626002 2.326942 1.373159 2.458743 22 C 6.150604 4.825222 3.642117 2.399467 2.863608 23 H 6.847943 5.631741 4.340589 3.273399 3.925031 24 H 6.450347 5.067820 4.016922 2.720258 2.851468 25 H 6.431319 5.057010 4.007850 2.716038 2.849929 26 O 2.826665 2.382820 1.368597 2.396723 3.663385 27 H 3.784499 3.172062 1.902537 2.378609 3.759651 28 H 1.091500 2.121659 3.391306 4.548780 4.783087 29 H 1.100740 2.145994 2.785196 4.116667 4.795626 30 H 2.065740 2.579517 2.761402 3.995249 4.831414 31 H 4.056604 4.887855 5.071205 6.228268 7.077447 32 H 5.838628 6.983551 7.316392 8.564425 9.407632 33 H 6.946878 8.424701 9.147098 10.531923 11.207175 34 H 7.221576 8.593630 9.256791 10.586002 11.256911 35 H 7.166043 8.563219 9.046762 10.411081 11.249719 16 17 18 19 20 16 C 0.000000 17 C 1.386077 0.000000 18 H 2.143451 1.083524 0.000000 19 H 1.082705 2.145423 2.471348 0.000000 20 H 2.150355 3.390564 4.283678 2.468486 0.000000 21 O 3.699336 4.139647 5.222631 4.593755 2.752172 22 C 4.256127 5.049312 6.114248 4.919761 2.581781 23 H 5.309479 6.013954 7.091608 6.003454 3.663227 24 H 4.190443 5.114415 6.136239 4.723325 2.374710 25 H 4.186296 5.106849 6.129293 4.721812 2.380869 26 O 4.141468 3.645910 4.519948 5.224169 4.544362 27 H 4.528598 4.295417 5.257090 5.593076 4.468709 28 H 3.971973 2.590122 2.330621 4.647720 5.842160 29 H 4.446304 3.268540 3.525883 5.349978 5.855508 30 H 4.720952 3.744978 4.176890 5.671910 5.830195 31 H 6.942168 5.935996 6.166106 7.817712 8.025281 32 H 9.148386 8.004143 8.038526 9.980194 10.393363 33 H 10.623872 9.269746 8.964409 11.330871 12.280358 34 H 10.715855 9.420648 9.155513 11.416056 12.298493 35 H 10.863497 9.578604 9.457460 11.673241 12.298602 21 22 23 24 25 21 O 0.000000 22 C 1.422154 0.000000 23 H 2.015126 1.087698 0.000000 24 H 2.082027 1.093472 1.781121 0.000000 25 H 2.082002 1.093474 1.781376 1.787505 0.000000 26 O 2.638392 4.059329 4.452017 4.585257 4.577989 27 H 2.087052 3.444568 3.660479 4.066389 4.051783 28 H 5.703440 6.939086 7.716805 7.179884 7.125290 29 H 4.973486 6.323556 6.924324 6.793140 6.543037 30 H 4.646314 5.990837 6.494649 6.171492 6.598071 31 H 6.683190 7.978557 8.325588 8.078078 8.718985 32 H 9.020660 10.351269 10.649966 10.503839 11.065516 33 H 11.235846 12.643134 13.075568 12.940779 13.115805 34 H 11.252394 12.623282 13.037723 12.797260 13.210478 35 H 10.927986 12.328289 12.633157 12.633458 12.910827 26 27 28 29 30 26 O 0.000000 27 H 0.967788 0.000000 28 H 3.888163 4.833473 0.000000 29 H 2.748069 3.669287 1.764263 0.000000 30 H 2.463236 3.263544 2.929732 2.576595 0.000000 31 H 4.505670 5.121319 4.621386 4.412590 2.352694 32 H 6.659422 7.289339 6.152393 5.988811 4.595477 33 H 8.662982 9.469926 6.783025 6.828640 6.800434 34 H 8.778591 9.545781 7.139188 7.315646 6.650180 35 H 8.351796 9.044630 7.263245 7.016167 6.551303 31 32 33 34 35 31 H 0.000000 32 H 2.446429 0.000000 33 H 5.540175 3.791026 0.000000 34 H 4.930880 2.835070 1.763358 0.000000 35 H 4.901614 2.771165 1.763862 1.760324 0.000000 Stoichiometry C15H17NO2 Framework group C1[X(C15H17NO2)] Deg. of freedom 99 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 6.513204 -0.409614 -0.085365 2 6 0 5.016025 -0.256323 0.015892 3 6 0 4.248900 -1.140146 0.784575 4 6 0 2.876460 -1.006635 0.890982 5 6 0 2.194446 0.026334 0.224865 6 6 0 2.952328 0.907251 -0.553833 7 6 0 4.335718 0.761131 -0.644243 8 1 0 4.892731 1.463242 -1.256230 9 1 0 2.474757 1.712137 -1.096325 10 7 0 0.815898 0.156394 0.400968 11 6 0 0.026958 0.965800 -0.523460 12 6 0 -1.441716 0.937949 -0.175820 13 6 0 -2.178537 -0.231483 -0.335111 14 6 0 -3.548719 -0.266081 -0.035963 15 6 0 -4.190216 0.873756 0.425907 16 6 0 -3.456453 2.048658 0.590557 17 6 0 -2.102534 2.075806 0.294964 18 1 0 -1.538113 2.991033 0.428430 19 1 0 -3.952536 2.940032 0.953331 20 1 0 -5.245839 0.858116 0.659366 21 8 0 -4.133594 -1.490336 -0.247352 22 6 0 -5.525078 -1.625869 0.013272 23 1 0 -5.775966 -2.657691 -0.222281 24 1 0 -5.748697 -1.427019 1.065001 25 1 0 -6.110411 -0.953880 -0.620370 26 8 0 -1.553709 -1.362958 -0.785014 27 1 0 -2.219956 -2.061549 -0.853561 28 1 0 0.372040 1.999732 -0.466238 29 1 0 0.166677 0.633560 -1.563519 30 1 0 0.366095 -0.721671 0.618779 31 1 0 2.312757 -1.703288 1.503146 32 1 0 4.739089 -1.951853 1.313032 33 1 0 6.941157 0.335221 -0.758698 34 1 0 6.996764 -0.290298 0.889047 35 1 0 6.791848 -1.397442 -0.464091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2694293 0.1546509 0.1430868 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1219.2399886875 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.35D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 9.82D-07 NBFU= 586 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -787.261613705 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 586 NBasis= 588 NAE= 65 NBE= 65 NFC= 0 NFV= 0 NROrb= 586 NOA= 65 NOB= 65 NVA= 521 NVB= 521 **** Warning!!: The largest alpha MO coefficient is 0.15758773D+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= 35 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= 1.13D-12 3.33D-08 XBig12= 4.21D+02 4.62D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.13D-12 3.33D-08 XBig12= 1.06D+00 4.05D-01. 3 vectors produced by pass 2 Test12= 1.13D-12 3.33D-08 XBig12= 4.51D-03 3.17D-02. 3 vectors produced by pass 3 Test12= 1.13D-12 3.33D-08 XBig12= 1.08D-05 9.54D-04. 3 vectors produced by pass 4 Test12= 1.13D-12 3.33D-08 XBig12= 2.16D-08 2.72D-05. 3 vectors produced by pass 5 Test12= 1.13D-12 3.33D-08 XBig12= 5.30D-11 1.10D-06. 2 vectors produced by pass 6 Test12= 1.13D-12 3.33D-08 XBig12= 1.49D-13 8.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 161.2773 Anisotropy = 40.6781 XX= 187.6678 YX= -0.5017 ZX= -7.4161 XY= -4.0633 YY= 150.1837 ZY= -7.1637 XZ= -3.3252 YZ= -7.8127 ZZ= 145.9805 Eigenvalues: 139.6361 155.7998 188.3961 2 C Isotropic = 51.3683 Anisotropy = 178.3714 XX= -44.9755 YX= 14.8677 ZX= 20.1571 XY= 16.5978 YY= 79.7129 ZY= 65.2589 XZ= 17.6557 YZ= 64.7076 ZZ= 119.3675 Eigenvalues: -47.8011 31.6235 170.2826 3 C Isotropic = 48.9125 Anisotropy = 167.7013 XX= 23.5248 YX= 40.6468 ZX= -9.9700 XY= 46.4517 YY= 28.6740 ZY= 91.2949 XZ= -14.6790 YZ= 91.9375 ZZ= 94.5385 Eigenvalues: -58.3232 44.3473 160.7133 4 C Isotropic = 63.0840 Anisotropy = 138.2790 XX= 41.3198 YX= -21.0382 ZX= 34.6421 XY= -23.6441 YY= 58.2926 ZY= 76.0697 XZ= 37.9653 YZ= 79.6749 ZZ= 89.6395 Eigenvalues: -28.9264 62.9083 155.2700 5 C Isotropic = 29.1996 Anisotropy = 171.5748 XX= -51.1682 YX= 16.7514 ZX= 13.3713 XY= 17.6705 YY= 45.7433 ZY= 70.2002 XZ= 16.3630 YZ= 65.1642 ZZ= 93.0237 Eigenvalues: -54.2331 -1.7509 143.5828 6 C Isotropic = 70.4500 Anisotropy = 152.3063 XX= 50.8011 YX= 36.2495 ZX= -10.0801 XY= 31.6311 YY= 56.2288 ZY= 84.0480 XZ= 2.8054 YZ= 87.4388 ZZ= 104.3202 Eigenvalues: -20.9692 60.3317 171.9876 7 C Isotropic = 48.5209 Anisotropy = 157.5532 XX= 20.0962 YX= -28.5771 ZX= 41.2042 XY= -31.0033 YY= 44.4567 ZY= 87.0269 XZ= 41.7483 YZ= 87.8459 ZZ= 81.0098 Eigenvalues: -58.0201 50.0264 153.5564 8 H Isotropic = 24.7046 Anisotropy = 7.1259 XX= 28.2642 YX= -2.5914 ZX= 1.0963 XY= -1.9750 YY= 23.6722 ZY= -1.3712 XZ= 0.6866 YZ= -1.3091 ZZ= 22.1776 Eigenvalues: 21.3604 23.2982 29.4552 9 H Isotropic = 25.2305 Anisotropy = 9.4608 XX= 30.3837 YX= 1.7969 ZX= -2.4499 XY= 1.4299 YY= 23.2621 ZY= -1.4290 XZ= -2.4608 YZ= -1.8431 ZZ= 22.0458 Eigenvalues: 20.7506 23.4033 31.5377 10 N Isotropic = 168.5044 Anisotropy = 90.5532 XX= 225.9626 YX= 1.7944 ZX= -4.9299 XY= -5.7154 YY= 133.9214 ZY= -0.4299 XZ= -25.7353 YZ= 10.2004 ZZ= 145.6290 Eigenvalues: 132.0063 144.6336 228.8732 11 C Isotropic = 133.2508 Anisotropy = 23.8785 XX= 140.0597 YX= -9.7801 ZX= 6.3996 XY= -11.8277 YY= 129.4288 ZY= -3.3498 XZ= 0.6563 YZ= -10.3296 ZZ= 130.2638 Eigenvalues: 120.7264 129.8560 149.1698 12 C Isotropic = 51.5539 Anisotropy = 163.6167 XX= -13.0178 YX= -17.3250 ZX= 37.5359 XY= -2.8055 YY= 26.9899 ZY= -39.2544 XZ= 39.3996 YZ= -34.2498 ZZ= 140.6897 Eigenvalues: -22.1518 16.1820 160.6317 13 C Isotropic = 31.1536 Anisotropy = 123.3389 XX= 7.0733 YX= 12.2786 ZX= 28.0998 XY= 20.4310 YY= -9.8570 ZY= -38.9325 XZ= 30.7158 YZ= -36.0393 ZZ= 96.2446 Eigenvalues: -36.7164 16.7977 113.3796 14 C Isotropic = 30.8348 Anisotropy = 120.2150 XX= -0.6661 YX= -18.8152 ZX= 19.7775 XY= -36.2966 YY= -6.7563 ZY= -25.0412 XZ= 16.1587 YZ= -26.2612 ZZ= 99.9267 Eigenvalues: -31.8751 13.4014 110.9781 15 C Isotropic = 72.0203 Anisotropy = 155.5475 XX= -6.7402 YX= 5.2454 ZX= 42.6166 XY= -12.1802 YY= 64.7524 ZY= -28.5560 XZ= 37.7895 YZ= -32.4367 ZZ= 158.0487 Eigenvalues: -16.1852 56.5275 175.7187 16 C Isotropic = 59.6165 Anisotropy = 168.3072 XX= 41.5773 YX= 29.2181 ZX= 37.6336 XY= 28.0496 YY= -9.6561 ZY= -57.6526 XZ= 37.4846 YZ= -58.1275 ZZ= 146.9282 Eigenvalues: -46.6170 53.6451 171.8213 17 C Isotropic = 54.7875 Anisotropy = 149.3605 XX= 36.9147 YX= -47.8117 ZX= 11.8096 XY= -47.6204 YY= -13.4294 ZY= -36.5542 XZ= 11.8072 YZ= -39.2882 ZZ= 140.8772 Eigenvalues: -46.0904 56.0917 154.3611 18 H Isotropic = 24.8116 Anisotropy = 7.2855 XX= 27.6880 YX= -2.1987 ZX= -2.0511 XY= -2.0583 YY= 25.2504 ZY= 1.1173 XZ= -2.2012 YZ= 1.3975 ZZ= 21.4963 Eigenvalues: 20.7496 24.0166 29.6685 19 H Isotropic = 24.9519 Anisotropy = 4.8306 XX= 27.4377 YX= 1.3125 ZX= -0.9711 XY= 1.2403 YY= 25.8212 ZY= 0.8619 XZ= -0.9937 YZ= 0.8775 ZZ= 21.5968 Eigenvalues: 21.1811 25.5023 28.1722 20 H Isotropic = 25.0594 Anisotropy = 7.1365 XX= 24.2730 YX= 0.9174 ZX= -0.4217 XY= 0.1650 YY= 29.2511 ZY= 2.1892 XZ= -0.6521 YZ= 1.9960 ZZ= 21.6542 Eigenvalues: 20.9848 24.3764 29.8171 21 O Isotropic = 246.0435 Anisotropy = 86.2009 XX= 173.0744 YX= -13.0541 ZX= 24.7631 XY= 23.1892 YY= 271.5416 ZY= -14.0858 XZ= 37.3928 YZ= -6.4775 ZZ= 293.5144 Eigenvalues: 165.0180 269.6016 303.5107 22 C Isotropic = 127.1142 Anisotropy = 76.4876 XX= 174.4165 YX= 9.7083 ZX= -11.7090 XY= 13.4457 YY= 99.3137 ZY= -4.9690 XZ= -10.5883 YZ= -4.1325 ZZ= 107.6126 Eigenvalues: 96.6931 106.5437 178.1059 23 H Isotropic = 27.8317 Anisotropy = 8.5036 XX= 30.5134 YX= 4.6121 ZX= -0.2052 XY= 2.4967 YY= 29.2613 ZY= 1.0730 XZ= -0.7096 YZ= 0.6518 ZZ= 23.7204 Eigenvalues: 23.3997 26.5946 33.5008 24 H Isotropic = 28.1234 Anisotropy = 8.6554 XX= 29.9498 YX= 0.1462 ZX= -4.9856 XY= 1.9504 YY= 26.0034 ZY= -0.7919 XZ= -3.8877 YZ= -0.6950 ZZ= 28.4170 Eigenvalues: 24.6712 25.8054 33.8937 25 H Isotropic = 28.1444 Anisotropy = 8.8056 XX= 33.1082 YX= -1.8927 ZX= 2.5703 XY= 0.0685 YY= 25.7865 ZY= -0.3018 XZ= 2.6708 YZ= 0.4400 ZZ= 25.5385 Eigenvalues: 24.6154 25.8030 34.0148 26 O Isotropic = 232.5566 Anisotropy = 110.9793 XX= 195.4530 YX= -2.1368 ZX= 21.1607 XY= -33.7702 YY= 201.0352 ZY= -20.4149 XZ= 12.3546 YZ= -8.2695 ZZ= 301.1816 Eigenvalues: 179.9682 211.1587 306.5428 27 H Isotropic = 26.5502 Anisotropy = 15.4012 XX= 32.8020 YX= 4.5244 ZX= -2.0987 XY= 5.8043 YY= 30.0533 ZY= 3.1349 XZ= -1.1340 YZ= 4.1071 ZZ= 16.7952 Eigenvalues: 15.3677 27.4651 36.8177 28 H Isotropic = 27.9627 Anisotropy = 6.4550 XX= 29.4845 YX= -0.8396 ZX= -0.2464 XY= -0.3218 YY= 31.9878 ZY= -1.3945 XZ= -2.0011 YZ= -1.5043 ZZ= 22.4158 Eigenvalues: 22.0092 29.6129 32.2661 29 H Isotropic = 27.4877 Anisotropy = 4.0111 XX= 27.3269 YX= -0.4041 ZX= 1.0784 XY= 2.1309 YY= 24.9808 ZY= -0.2993 XZ= -1.2178 YZ= 0.6445 ZZ= 30.1553 Eigenvalues: 24.6910 27.6103 30.1617 30 H Isotropic = 28.1580 Anisotropy = 10.3337 XX= 33.7143 YX= 3.3893 ZX= 1.1458 XY= 1.5073 YY= 30.0610 ZY= -4.4422 XZ= 6.1081 YZ= -5.9244 ZZ= 20.6986 Eigenvalues: 17.2643 32.1625 35.0471 31 H Isotropic = 25.1326 Anisotropy = 8.2179 XX= 28.8970 YX= -2.9497 ZX= 1.3956 XY= -2.2255 YY= 24.0702 ZY= -1.8677 XZ= 1.6919 YZ= -1.9316 ZZ= 22.4305 Eigenvalues: 21.1782 23.6083 30.6111 32 H Isotropic = 24.6930 Anisotropy = 7.0981 XX= 28.4998 YX= 1.8523 ZX= -2.2530 XY= 0.6861 YY= 22.9883 ZY= -1.3790 XZ= -1.3791 YZ= -1.4755 ZZ= 22.5909 Eigenvalues: 21.2974 23.3565 29.4251 33 H Isotropic = 30.0365 Anisotropy = 7.0289 XX= 32.1718 YX= 2.3603 ZX= -2.9028 XY= 0.1733 YY= 29.5119 ZY= -3.3345 XZ= -1.3278 YZ= -3.6880 ZZ= 28.4259 Eigenvalues: 25.3157 30.0714 34.7225 34 H Isotropic = 29.4654 Anisotropy = 8.4113 XX= 32.2480 YX= 0.0475 ZX= 3.6102 XY= 1.4111 YY= 25.7688 ZY= -0.3634 XZ= 3.6602 YZ= -0.7616 ZZ= 30.3792 Eigenvalues: 25.3961 27.9271 35.0729 35 H Isotropic = 29.5052 Anisotropy = 8.2154 XX= 30.6915 YX= -3.3182 ZX= -1.5920 XY= -2.8742 YY= 31.6310 ZY= 0.9521 XZ= -2.8855 YZ= 1.6515 ZZ= 26.1930 Eigenvalues: 25.2687 28.2647 34.9821 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17717 -19.16255 -14.31240 -10.24250 -10.24150 Alpha occ. eigenvalues -- -10.23889 -10.20456 -10.20011 -10.18525 -10.18277 Alpha occ. eigenvalues -- -10.17598 -10.17429 -10.16109 -10.15932 -10.15872 Alpha occ. eigenvalues -- -10.15759 -10.15613 -10.15565 -1.09590 -1.06489 Alpha occ. eigenvalues -- -0.92944 -0.86524 -0.83970 -0.78433 -0.76575 Alpha occ. eigenvalues -- -0.74843 -0.73699 -0.71410 -0.69312 -0.65781 Alpha occ. eigenvalues -- -0.62512 -0.61278 -0.59230 -0.57274 -0.56743 Alpha occ. eigenvalues -- -0.53251 -0.51905 -0.50672 -0.49148 -0.48487 Alpha occ. eigenvalues -- -0.46854 -0.45577 -0.45445 -0.44563 -0.43382 Alpha occ. eigenvalues -- -0.42676 -0.42127 -0.41107 -0.41025 -0.40614 Alpha occ. eigenvalues -- -0.39611 -0.39015 -0.37346 -0.36229 -0.36073 Alpha occ. eigenvalues -- -0.35890 -0.35136 -0.34404 -0.33557 -0.32808 Alpha occ. eigenvalues -- -0.28359 -0.25120 -0.24428 -0.22548 -0.19227 Alpha virt. eigenvalues -- -0.01591 -0.00773 -0.00544 -0.00358 -0.00167 Alpha virt. eigenvalues -- 0.00803 0.01173 0.01571 0.02138 0.02814 Alpha virt. eigenvalues -- 0.03364 0.03579 0.04300 0.04494 0.04783 Alpha virt. eigenvalues -- 0.05517 0.05953 0.06341 0.06717 0.07218 Alpha virt. eigenvalues -- 0.07556 0.07726 0.08774 0.08992 0.09241 Alpha virt. eigenvalues -- 0.09761 0.10538 0.10923 0.11270 0.11826 Alpha virt. eigenvalues -- 0.12176 0.12323 0.12785 0.13205 0.13369 Alpha virt. eigenvalues -- 0.13820 0.14140 0.14427 0.14900 0.15130 Alpha virt. eigenvalues -- 0.15562 0.15744 0.16497 0.16696 0.16952 Alpha virt. eigenvalues -- 0.17252 0.17421 0.17971 0.18166 0.18232 Alpha virt. eigenvalues -- 0.18794 0.19444 0.19550 0.19875 0.20170 Alpha virt. eigenvalues -- 0.20368 0.20809 0.21252 0.21306 0.21490 Alpha virt. eigenvalues -- 0.21785 0.22014 0.22115 0.22485 0.22963 Alpha virt. eigenvalues -- 0.23199 0.23886 0.24000 0.24244 0.24528 Alpha virt. eigenvalues -- 0.24552 0.25202 0.25511 0.25705 0.26318 Alpha virt. eigenvalues -- 0.26493 0.26952 0.27337 0.27821 0.28342 Alpha virt. eigenvalues -- 0.28507 0.28810 0.29199 0.29674 0.29883 Alpha virt. eigenvalues -- 0.30572 0.30794 0.31124 0.31850 0.32444 Alpha virt. eigenvalues -- 0.32942 0.33434 0.33516 0.34532 0.34758 Alpha virt. eigenvalues -- 0.35249 0.35327 0.36544 0.37030 0.37572 Alpha virt. eigenvalues -- 0.38417 0.38617 0.39664 0.40974 0.41399 Alpha virt. eigenvalues -- 0.42078 0.42841 0.43025 0.43690 0.44390 Alpha virt. eigenvalues -- 0.46622 0.47453 0.48480 0.49348 0.50319 Alpha virt. eigenvalues -- 0.51028 0.51230 0.51882 0.52278 0.52953 Alpha virt. eigenvalues -- 0.53750 0.54149 0.54518 0.54857 0.55213 Alpha virt. eigenvalues -- 0.55411 0.55966 0.56503 0.56968 0.57526 Alpha virt. eigenvalues -- 0.57747 0.58043 0.58727 0.59260 0.59829 Alpha virt. eigenvalues -- 0.60327 0.60872 0.61464 0.61786 0.62698 Alpha virt. eigenvalues -- 0.62993 0.63125 0.63626 0.64371 0.64827 Alpha virt. eigenvalues -- 0.65588 0.66046 0.66498 0.66960 0.67569 Alpha virt. eigenvalues -- 0.68068 0.68856 0.68900 0.69719 0.70377 Alpha virt. eigenvalues -- 0.70460 0.70767 0.71181 0.71556 0.72348 Alpha virt. eigenvalues -- 0.73127 0.73906 0.74115 0.74822 0.75102 Alpha virt. eigenvalues -- 0.75568 0.76233 0.76763 0.77824 0.78373 Alpha virt. eigenvalues -- 0.79044 0.79409 0.79846 0.80594 0.81145 Alpha virt. eigenvalues -- 0.81461 0.81966 0.83014 0.84150 0.84300 Alpha virt. eigenvalues -- 0.84410 0.85129 0.85661 0.86157 0.86660 Alpha virt. eigenvalues -- 0.86830 0.87561 0.87925 0.89036 0.89285 Alpha virt. eigenvalues -- 0.89888 0.90716 0.91494 0.93349 0.94765 Alpha virt. eigenvalues -- 0.95737 0.96866 0.97184 0.97838 0.98399 Alpha virt. eigenvalues -- 1.00586 1.01656 1.02066 1.03255 1.03874 Alpha virt. eigenvalues -- 1.04787 1.05804 1.06147 1.07885 1.09191 Alpha virt. eigenvalues -- 1.09768 1.10461 1.11619 1.13464 1.13885 Alpha virt. eigenvalues -- 1.14806 1.15807 1.16503 1.16959 1.18002 Alpha virt. eigenvalues -- 1.19114 1.20048 1.20859 1.21325 1.22178 Alpha virt. eigenvalues -- 1.22546 1.23348 1.24718 1.25377 1.26015 Alpha virt. eigenvalues -- 1.27397 1.28309 1.28537 1.29264 1.30448 Alpha virt. eigenvalues -- 1.31679 1.32770 1.33406 1.34018 1.34650 Alpha virt. eigenvalues -- 1.35728 1.35833 1.36279 1.37090 1.37766 Alpha virt. eigenvalues -- 1.38106 1.39010 1.39303 1.40284 1.41325 Alpha virt. eigenvalues -- 1.42187 1.43099 1.45058 1.45538 1.47198 Alpha virt. eigenvalues -- 1.48152 1.49744 1.51058 1.53077 1.54197 Alpha virt. eigenvalues -- 1.54893 1.56226 1.57348 1.58684 1.60391 Alpha virt. eigenvalues -- 1.60837 1.63086 1.64009 1.65359 1.66541 Alpha virt. eigenvalues -- 1.67491 1.68862 1.69053 1.70374 1.71576 Alpha virt. eigenvalues -- 1.72788 1.76499 1.77413 1.78545 1.79713 Alpha virt. eigenvalues -- 1.79906 1.80643 1.81986 1.82901 1.84105 Alpha virt. eigenvalues -- 1.85025 1.86220 1.86479 1.89421 1.90800 Alpha virt. eigenvalues -- 1.92549 1.95946 1.97388 1.98449 1.98826 Alpha virt. eigenvalues -- 2.01102 2.02028 2.02974 2.06723 2.08528 Alpha virt. eigenvalues -- 2.10099 2.12393 2.12754 2.13015 2.14449 Alpha virt. eigenvalues -- 2.15376 2.17139 2.20138 2.21009 2.22839 Alpha virt. eigenvalues -- 2.24027 2.24648 2.26898 2.28000 2.29722 Alpha virt. eigenvalues -- 2.30893 2.31808 2.32711 2.36122 2.36504 Alpha virt. eigenvalues -- 2.37633 2.37979 2.38334 2.40245 2.41224 Alpha virt. eigenvalues -- 2.43707 2.45551 2.48060 2.51013 2.52724 Alpha virt. eigenvalues -- 2.56547 2.59080 2.61771 2.62547 2.64858 Alpha virt. eigenvalues -- 2.65352 2.66102 2.66932 2.68064 2.68306 Alpha virt. eigenvalues -- 2.69880 2.72799 2.73684 2.74358 2.75692 Alpha virt. eigenvalues -- 2.76398 2.77995 2.78588 2.79367 2.79906 Alpha virt. eigenvalues -- 2.81213 2.82899 2.84698 2.85055 2.87459 Alpha virt. eigenvalues -- 2.87659 2.89342 2.90783 2.91749 2.92875 Alpha virt. eigenvalues -- 2.94418 2.95442 2.96886 2.98894 3.01279 Alpha virt. eigenvalues -- 3.01725 3.03569 3.06484 3.08378 3.09616 Alpha virt. eigenvalues -- 3.10899 3.11062 3.12806 3.13563 3.13782 Alpha virt. eigenvalues -- 3.15693 3.16219 3.17555 3.18654 3.19373 Alpha virt. eigenvalues -- 3.21053 3.22614 3.23768 3.25242 3.26332 Alpha virt. eigenvalues -- 3.28323 3.29059 3.29409 3.30663 3.31010 Alpha virt. eigenvalues -- 3.32990 3.33960 3.34365 3.35146 3.37187 Alpha virt. eigenvalues -- 3.38386 3.38811 3.39593 3.39846 3.41738 Alpha virt. eigenvalues -- 3.43740 3.43881 3.44445 3.45291 3.45835 Alpha virt. eigenvalues -- 3.46182 3.47960 3.48862 3.50783 3.52515 Alpha virt. eigenvalues -- 3.52770 3.54224 3.54932 3.55682 3.56427 Alpha virt. eigenvalues -- 3.58014 3.59289 3.59592 3.60442 3.61504 Alpha virt. eigenvalues -- 3.61899 3.62749 3.63637 3.64269 3.64790 Alpha virt. eigenvalues -- 3.65881 3.66623 3.67929 3.68442 3.69748 Alpha virt. eigenvalues -- 3.70758 3.73389 3.73945 3.74286 3.75499 Alpha virt. eigenvalues -- 3.76581 3.78888 3.80904 3.81591 3.82428 Alpha virt. eigenvalues -- 3.83813 3.84150 3.86522 3.87880 3.88304 Alpha virt. eigenvalues -- 3.92764 3.93582 3.94090 3.96321 3.98070 Alpha virt. eigenvalues -- 3.99043 4.00165 4.01869 4.05840 4.07180 Alpha virt. eigenvalues -- 4.09259 4.10963 4.12029 4.14632 4.15638 Alpha virt. eigenvalues -- 4.16324 4.19226 4.21453 4.22635 4.22922 Alpha virt. eigenvalues -- 4.24857 4.34329 4.36101 4.43596 4.45483 Alpha virt. eigenvalues -- 4.54882 4.57044 4.66387 4.69557 4.77088 Alpha virt. eigenvalues -- 4.83297 4.86344 4.89045 4.99665 5.01808 Alpha virt. eigenvalues -- 5.06192 5.16140 5.19538 5.24441 5.28226 Alpha virt. eigenvalues -- 5.32587 5.42670 5.43969 5.47944 5.55922 Alpha virt. eigenvalues -- 5.63995 5.86464 6.01149 6.85806 6.91993 Alpha virt. eigenvalues -- 6.99047 7.03304 7.03481 7.07813 7.31241 Alpha virt. eigenvalues -- 7.37150 7.45301 7.52113 23.67006 23.70734 Alpha virt. eigenvalues -- 23.95982 23.96235 23.99229 24.03413 24.04664 Alpha virt. eigenvalues -- 24.07208 24.10542 24.14578 24.15030 24.16725 Alpha virt. eigenvalues -- 24.17731 24.24564 24.27619 35.75165 50.00560 Alpha virt. eigenvalues -- 50.06030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.477322 -0.010546 -0.247696 0.204001 -0.134144 -0.057171 2 C -0.010546 5.517709 0.134002 0.692021 -0.758156 -0.305770 3 C -0.247696 0.134002 6.923555 -1.080661 0.206671 0.069105 4 C 0.204001 0.692021 -1.080661 11.196187 -0.616169 -3.005533 5 C -0.134144 -0.758156 0.206671 -0.616169 7.940293 -0.253548 6 C -0.057171 -0.305770 0.069105 -3.005533 -0.253548 8.049276 7 C -0.014428 0.624840 -0.252238 -0.560204 -0.544772 0.892314 8 H -0.004800 -0.084556 0.021135 -0.006546 0.037994 0.011370 9 H 0.003989 0.013270 -0.008365 0.027278 -0.064939 0.383290 10 N 0.003048 0.012760 0.030479 -0.107082 0.136835 -0.053056 11 C -0.023880 -0.134413 0.190668 -0.630650 -0.209262 0.393290 12 C -0.004847 -0.037499 0.101163 0.241403 0.046441 -0.601392 13 C 0.001058 0.015280 -0.048768 -0.006826 -0.051912 0.120773 14 C 0.000168 -0.000434 -0.024390 -0.325303 -0.109926 0.389250 15 C 0.000005 -0.000560 0.002113 -0.006352 -0.010582 0.007341 16 C -0.000008 0.001334 -0.003789 -0.001445 0.011029 0.006310 17 C -0.000092 -0.015452 0.030657 0.051857 0.125587 -0.174213 18 H 0.000002 -0.000021 -0.000001 0.001188 0.006544 -0.005008 19 H 0.000000 0.000000 0.000001 0.000030 0.000045 -0.000029 20 H -0.000000 -0.000000 0.000000 -0.000021 -0.000072 0.000034 21 O -0.000000 0.000001 0.000187 0.001261 -0.000515 -0.000997 22 C -0.000000 -0.000008 -0.000048 -0.000426 0.000341 0.000037 23 H -0.000000 -0.000000 0.000000 0.000004 -0.000007 -0.000002 24 H 0.000000 0.000000 -0.000003 -0.000017 0.000065 0.000013 25 H -0.000000 -0.000000 0.000001 0.000003 -0.000037 -0.000001 26 O -0.000047 -0.001050 -0.001712 -0.057744 0.024485 0.025866 27 H 0.000001 0.000054 -0.000099 0.001233 -0.000279 -0.000690 28 H 0.000436 0.006562 -0.006407 -0.030144 -0.031612 0.084533 29 H -0.000435 -0.005901 0.004616 0.032063 -0.002098 -0.047747 30 H 0.000318 0.002465 -0.007565 -0.084000 0.004809 0.070506 31 H 0.002037 0.014544 -0.039919 0.372790 -0.042200 0.021104 32 H 0.002828 -0.048397 0.369814 -0.035348 0.011539 0.002561 33 H 0.451170 -0.105630 0.018696 -0.000158 0.001035 0.007591 34 H 0.390702 -0.007825 -0.038065 -0.012664 0.002509 0.011548 35 H 0.415283 -0.015595 -0.052129 0.005791 -0.005040 -0.006163 7 8 9 10 11 12 1 C -0.014428 -0.004800 0.003989 0.003048 -0.023880 -0.004847 2 C 0.624840 -0.084556 0.013270 0.012760 -0.134413 -0.037499 3 C -0.252238 0.021135 -0.008365 0.030479 0.190668 0.101163 4 C -0.560204 -0.006546 0.027278 -0.107082 -0.630650 0.241403 5 C -0.544772 0.037994 -0.064939 0.136835 -0.209262 0.046441 6 C 0.892314 0.011370 0.383290 -0.053056 0.393290 -0.601392 7 C 5.802277 0.350994 -0.016409 0.019064 0.017045 -0.091924 8 H 0.350994 0.606921 -0.007308 -0.000881 0.001096 -0.000452 9 H -0.016409 -0.007308 0.600971 -0.005014 -0.001054 0.002801 10 N 0.019064 -0.000881 -0.005014 6.728347 0.282716 -0.258547 11 C 0.017045 0.001096 -0.001054 0.282716 7.144332 -1.270501 12 C -0.091924 -0.000452 0.002801 -0.258547 -1.270501 10.622478 13 C -0.017166 -0.000068 -0.001818 0.217435 -1.875611 2.237710 14 C 0.034375 -0.000008 -0.001063 0.088001 1.004347 -3.567020 15 C 0.002346 -0.000002 0.000095 0.009961 0.201878 -1.199341 16 C -0.006042 0.000006 -0.000355 -0.016465 -0.225144 0.390924 17 C 0.037621 -0.000098 0.001708 -0.093461 0.387353 -0.940878 18 H -0.000448 0.000000 0.000005 -0.000264 -0.044474 -0.044667 19 H 0.000001 -0.000000 0.000000 0.000081 0.009853 0.024331 20 H 0.000001 0.000000 -0.000000 -0.000016 0.000276 -0.007977 21 O -0.000040 -0.000000 0.000000 -0.000400 0.022885 -0.068227 22 C 0.000014 -0.000000 -0.000001 -0.000221 -0.005654 0.006023 23 H 0.000000 0.000000 0.000000 -0.000004 -0.000197 0.001943 24 H 0.000000 0.000000 -0.000000 0.000021 0.001156 -0.000191 25 H -0.000000 -0.000000 -0.000000 -0.000005 -0.000214 0.001697 26 O 0.000128 -0.000000 0.000078 0.006756 0.087858 -0.395562 27 H -0.000071 0.000000 0.000001 0.001377 -0.005540 0.098935 28 H 0.006486 0.000038 -0.000904 -0.044132 0.417864 -0.060373 29 H 0.000088 0.000021 -0.000888 -0.072081 0.425396 -0.015573 30 H 0.001382 0.000042 -0.000370 0.344572 -0.034242 -0.010019 31 H -0.003569 0.000110 -0.000531 -0.004444 0.005683 -0.001778 32 H 0.025404 -0.000514 0.000113 -0.000564 -0.000105 0.000046 33 H -0.005455 0.005565 -0.000074 0.000003 -0.000061 -0.000004 34 H 0.010726 0.000127 0.000019 0.000034 0.000240 0.000013 35 H 0.017727 0.000032 0.000019 -0.000104 -0.000322 -0.000015 13 14 15 16 17 18 1 C 0.001058 0.000168 0.000005 -0.000008 -0.000092 0.000002 2 C 0.015280 -0.000434 -0.000560 0.001334 -0.015452 -0.000021 3 C -0.048768 -0.024390 0.002113 -0.003789 0.030657 -0.000001 4 C -0.006826 -0.325303 -0.006352 -0.001445 0.051857 0.001188 5 C -0.051912 -0.109926 -0.010582 0.011029 0.125587 0.006544 6 C 0.120773 0.389250 0.007341 0.006310 -0.174213 -0.005008 7 C -0.017166 0.034375 0.002346 -0.006042 0.037621 -0.000448 8 H -0.000068 -0.000008 -0.000002 0.000006 -0.000098 0.000000 9 H -0.001818 -0.001063 0.000095 -0.000355 0.001708 0.000005 10 N 0.217435 0.088001 0.009961 -0.016465 -0.093461 -0.000264 11 C -1.875611 1.004347 0.201878 -0.225144 0.387353 -0.044474 12 C 2.237710 -3.567020 -1.199341 0.390924 -0.940878 -0.044667 13 C 14.037553 -3.525912 -2.589501 -0.031440 -2.243060 0.013248 14 C -3.525912 11.494210 1.218723 0.006410 -0.859074 -0.013209 15 C -2.589501 1.218723 7.683184 0.203892 0.067309 0.044332 16 C -0.031440 0.006410 0.203892 6.440322 -0.783518 -0.031436 17 C -2.243060 -0.859074 0.067309 -0.783518 10.437072 0.402113 18 H 0.013248 -0.013209 0.044332 -0.031436 0.402113 0.586862 19 H -0.016088 0.008380 -0.057493 0.387731 -0.019745 -0.005673 20 H -0.071114 -0.152073 0.531802 0.012433 0.032996 -0.000506 21 O -0.547829 0.351187 0.081149 0.019682 0.025519 0.000252 22 C 0.170171 -0.085219 -0.218150 -0.023219 0.014128 0.000092 23 H 0.013841 0.006621 -0.007561 -0.001661 0.000766 -0.000000 24 H -0.010890 -0.009907 0.008079 0.010572 -0.003163 0.000000 25 H 0.009536 -0.030656 0.003047 0.010511 0.001867 0.000000 26 O 0.241294 0.124949 0.017469 -0.014585 -0.004790 -0.000519 27 H 0.128900 -0.195781 -0.026049 0.001076 -0.015641 0.000037 28 H -0.032796 0.004131 -0.009063 0.038199 -0.036283 0.007367 29 H -0.035104 0.001059 0.007427 -0.017522 0.062520 0.000431 30 H 0.007705 0.008112 -0.005285 0.002472 -0.023573 0.000116 31 H 0.004035 0.001001 0.000037 -0.000077 -0.002207 -0.000000 32 H -0.000097 -0.000019 0.000001 0.000000 0.000048 0.000000 33 H -0.000000 -0.000000 -0.000000 0.000000 -0.000004 0.000000 34 H -0.000001 -0.000000 -0.000000 0.000000 -0.000001 -0.000000 35 H 0.000004 0.000001 0.000000 -0.000000 0.000002 0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 -0.000000 0.000001 -0.000008 -0.000000 0.000000 3 C 0.000001 0.000000 0.000187 -0.000048 0.000000 -0.000003 4 C 0.000030 -0.000021 0.001261 -0.000426 0.000004 -0.000017 5 C 0.000045 -0.000072 -0.000515 0.000341 -0.000007 0.000065 6 C -0.000029 0.000034 -0.000997 0.000037 -0.000002 0.000013 7 C 0.000001 0.000001 -0.000040 0.000014 0.000000 0.000000 8 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 9 H 0.000000 -0.000000 0.000000 -0.000001 0.000000 -0.000000 10 N 0.000081 -0.000016 -0.000400 -0.000221 -0.000004 0.000021 11 C 0.009853 0.000276 0.022885 -0.005654 -0.000197 0.001156 12 C 0.024331 -0.007977 -0.068227 0.006023 0.001943 -0.000191 13 C -0.016088 -0.071114 -0.547829 0.170171 0.013841 -0.010890 14 C 0.008380 -0.152073 0.351187 -0.085219 0.006621 -0.009907 15 C -0.057493 0.531802 0.081149 -0.218150 -0.007561 0.008079 16 C 0.387731 0.012433 0.019682 -0.023219 -0.001661 0.010572 17 C -0.019745 0.032996 0.025519 0.014128 0.000766 -0.003163 18 H -0.005673 -0.000506 0.000252 0.000092 -0.000000 0.000000 19 H 0.592412 -0.005643 -0.000441 0.000167 -0.000001 0.000029 20 H -0.005643 0.586081 -0.010989 -0.002791 0.000166 -0.000503 21 O -0.000441 -0.010989 8.581501 0.209821 -0.047721 -0.040484 22 C 0.000167 -0.002791 0.209821 4.819344 0.403284 0.417647 23 H -0.000001 0.000166 -0.047721 0.403284 0.544104 -0.026977 24 H 0.000029 -0.000503 -0.040484 0.417647 -0.026977 0.562649 25 H 0.000032 -0.000596 -0.039773 0.417971 -0.026914 -0.048660 26 O 0.000191 -0.000092 -0.011651 -0.002681 -0.000034 0.000156 27 H -0.000006 -0.000097 0.035302 0.000718 0.000202 -0.000021 28 H -0.000103 -0.000001 0.000010 0.000028 0.000000 0.000000 29 H 0.000024 -0.000003 0.000141 0.000012 -0.000000 0.000000 30 H -0.000004 0.000003 -0.000170 0.000057 0.000000 0.000000 31 H -0.000000 0.000000 0.000001 -0.000001 0.000000 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 33 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 34 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000047 0.000001 0.000436 -0.000435 0.000318 2 C -0.000000 -0.001050 0.000054 0.006562 -0.005901 0.002465 3 C 0.000001 -0.001712 -0.000099 -0.006407 0.004616 -0.007565 4 C 0.000003 -0.057744 0.001233 -0.030144 0.032063 -0.084000 5 C -0.000037 0.024485 -0.000279 -0.031612 -0.002098 0.004809 6 C -0.000001 0.025866 -0.000690 0.084533 -0.047747 0.070506 7 C -0.000000 0.000128 -0.000071 0.006486 0.000088 0.001382 8 H -0.000000 -0.000000 0.000000 0.000038 0.000021 0.000042 9 H -0.000000 0.000078 0.000001 -0.000904 -0.000888 -0.000370 10 N -0.000005 0.006756 0.001377 -0.044132 -0.072081 0.344572 11 C -0.000214 0.087858 -0.005540 0.417864 0.425396 -0.034242 12 C 0.001697 -0.395562 0.098935 -0.060373 -0.015573 -0.010019 13 C 0.009536 0.241294 0.128900 -0.032796 -0.035104 0.007705 14 C -0.030656 0.124949 -0.195781 0.004131 0.001059 0.008112 15 C 0.003047 0.017469 -0.026049 -0.009063 0.007427 -0.005285 16 C 0.010511 -0.014585 0.001076 0.038199 -0.017522 0.002472 17 C 0.001867 -0.004790 -0.015641 -0.036283 0.062520 -0.023573 18 H 0.000000 -0.000519 0.000037 0.007367 0.000431 0.000116 19 H 0.000032 0.000191 -0.000006 -0.000103 0.000024 -0.000004 20 H -0.000596 -0.000092 -0.000097 -0.000001 -0.000003 0.000003 21 O -0.039773 -0.011651 0.035302 0.000010 0.000141 -0.000170 22 C 0.417971 -0.002681 0.000718 0.000028 0.000012 0.000057 23 H -0.026914 -0.000034 0.000202 0.000000 -0.000000 0.000000 24 H -0.048660 0.000156 -0.000021 0.000000 0.000000 0.000000 25 H 0.561309 0.000106 0.000026 -0.000000 0.000000 -0.000001 26 O 0.000106 8.235694 0.250825 0.001027 -0.000660 -0.003606 27 H 0.000026 0.250825 0.400634 0.000134 -0.000978 0.000316 28 H -0.000000 0.001027 0.000134 0.628813 -0.058134 0.009092 29 H 0.000000 -0.000660 -0.000978 -0.058134 0.589262 -0.000943 30 H -0.000001 -0.003606 0.000316 0.009092 -0.000943 0.485712 31 H -0.000000 -0.000139 -0.000011 0.000023 0.000092 0.010679 32 H -0.000000 0.000001 -0.000000 -0.000000 -0.000001 -0.000067 33 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H -0.000000 0.000000 0.000000 0.000001 -0.000000 0.000001 35 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 -0.000001 31 32 33 34 35 1 C 0.002037 0.002828 0.451170 0.390702 0.415283 2 C 0.014544 -0.048397 -0.105630 -0.007825 -0.015595 3 C -0.039919 0.369814 0.018696 -0.038065 -0.052129 4 C 0.372790 -0.035348 -0.000158 -0.012664 0.005791 5 C -0.042200 0.011539 0.001035 0.002509 -0.005040 6 C 0.021104 0.002561 0.007591 0.011548 -0.006163 7 C -0.003569 0.025404 -0.005455 0.010726 0.017727 8 H 0.000110 -0.000514 0.005565 0.000127 0.000032 9 H -0.000531 0.000113 -0.000074 0.000019 0.000019 10 N -0.004444 -0.000564 0.000003 0.000034 -0.000104 11 C 0.005683 -0.000105 -0.000061 0.000240 -0.000322 12 C -0.001778 0.000046 -0.000004 0.000013 -0.000015 13 C 0.004035 -0.000097 -0.000000 -0.000001 0.000004 14 C 0.001001 -0.000019 -0.000000 -0.000000 0.000001 15 C 0.000037 0.000001 -0.000000 -0.000000 0.000000 16 C -0.000077 0.000000 0.000000 0.000000 -0.000000 17 C -0.002207 0.000048 -0.000004 -0.000001 0.000002 18 H -0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 O 0.000001 0.000000 -0.000000 -0.000000 0.000000 22 C -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 -0.000000 0.000000 24 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 O -0.000139 0.000001 0.000000 0.000000 -0.000000 27 H -0.000011 -0.000000 0.000000 0.000000 -0.000000 28 H 0.000023 -0.000000 0.000000 0.000001 -0.000000 29 H 0.000092 -0.000001 0.000000 -0.000000 0.000001 30 H 0.010679 -0.000067 0.000000 0.000001 -0.000001 31 H 0.602470 -0.007856 0.000024 -0.000018 -0.000012 32 H -0.007856 0.603722 -0.000126 0.001583 0.001736 33 H 0.000024 -0.000126 0.569450 -0.027011 -0.026277 34 H -0.000018 0.001583 -0.027011 0.580411 -0.042028 35 H -0.000012 0.001736 -0.026277 -0.042028 0.580472 Mulliken charges: 1 1 C -0.454273 2 C 0.496972 3 C -0.291008 4 C -0.259816 5 C 0.279046 6 C -0.034789 7 C -0.330070 8 H 0.069782 9 H 0.075456 10 N -0.224750 11 C -0.132613 12 C 0.800877 13 C -0.112543 14 C 0.159071 15 C 0.039748 16 C -0.386200 17 C -0.463869 18 H 0.083635 19 H 0.081917 20 H 0.088700 21 O -0.559665 22 C -0.121435 23 H 0.140145 24 H 0.140427 25 H 0.140749 26 O -0.522012 27 H 0.325490 28 H 0.105211 29 H 0.134917 30 H 0.221485 31 H 0.068129 32 H 0.073699 33 H 0.111266 34 H 0.129702 35 H 0.126618 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086687 2 C 0.496972 3 C -0.217309 4 C -0.191687 5 C 0.279046 6 C 0.040668 7 C -0.260288 10 N -0.003265 11 C 0.107515 12 C 0.800877 13 C -0.112543 14 C 0.159071 15 C 0.128448 16 C -0.304283 17 C -0.380234 21 O -0.559665 22 C 0.299887 26 O -0.196522 Electronic spatial extent (au): = 7395.9754 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3220 Y= -0.9447 Z= -0.0809 Tot= 4.4248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.6269 YY= -100.4432 ZZ= -111.6821 XY= 5.5155 XZ= -2.4663 YZ= -2.7728 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.6238 YY= -1.1925 ZZ= -12.4314 XY= 5.5155 XZ= -2.4663 YZ= -2.7728 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -163.8540 YYY= -17.9976 ZZZ= -6.8842 XYY= -26.6519 XXY= -42.7903 XXZ= 5.6436 XZZ= -8.9536 YZZ= -9.4558 YYZ= 1.0643 XYZ= -17.9501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7907.2346 YYYY= -960.7915 ZZZZ= -337.1717 XXXY= 220.0504 XXXZ= -58.8960 YYYX= 73.5166 YYYZ= 21.6243 ZZZX= 14.6597 ZZZY= -3.5396 XXYY= -1553.0551 XXZZ= -1567.9029 YYZZ= -221.4160 XXYZ= -18.7093 YYXZ= -5.6229 ZZXY= 24.9658 N-N= 1.219239988687D+03 E-N=-4.271833994148D+03 KE= 7.839826531268D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C15H17N1O2\BESSELMAN\15-M ar-2023\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C15H17O2N ami ne\\0,1\C\C,1,1.508408456\C,2,1.400177637,1,121.0980016\C,3,1.38301814 5,2,121.667509,1,179.6755585,0\C,4,1.405659955,3,121.0617409,2,0.14201 277,0\C,5,1.398846118,4,117.6262381,3,0.36291541,0\C,2,1.390614423,3,1 17.0275836,4,-0.33159644,0\H,7,1.085242566,2,119.3377245,3,-179.571748 4,0\H,6,1.081763885,7,118.919093,2,-179.4436212,0\N,5,1.395823219,4,11 9.2008487,3,-177.5188042,0\C,10,1.460182017,5,120.3574018,4,-163.69697 89,0\C,11,1.509514017,10,111.6944552,5,178.3028133,0\C,12,1.391348271, 11,120.2906709,10,-68.52331924,0\C,13,1.402884621,12,120.9001904,11,-1 78.9893353,0\C,14,1.38710875,13,120.1606807,12,-0.00925222,0\C,15,1.39 4959667,14,119.2185773,13,-0.13036222,0\C,12,1.397510843,13,118.196465 1,14,0.2328451,0\H,17,1.083524204,12,118.8761264,13,179.6595318,0\H,16 ,1.082705374,17,120.1912609,12,-179.9313345,0\H,15,1.081243558,14,120. 7651614,13,179.9954374,0\O,14,1.373158541,15,125.9376839,16,179.985581 ,0\C,21,1.422153925,14,118.2619646,15,0.53718464,0\H,22,1.087697864,21 ,106.0456894,14,179.7115872,0\H,22,1.093471842,21,111.0404426,14,-61.4 3352018,0\H,22,1.093474335,21,111.0382277,14,60.83026808,0\O,13,1.3685 97243,14,119.7101751,15,179.7330508,0\H,26,0.967787756,13,107.8041334, 14,1.62466805,0\H,11,1.091499576,12,108.2403716,13,171.8105866,0\H,11, 1.100739542,12,109.6049176,13,55.22954756,0\H,10,1.010327924,11,112.19 07585,12,42.08967819,0\H,4,1.085279336,5,119.1438289,6,179.9061674,0\H ,3,1.085550695,4,118.8706185,5,-179.9119743,0\H,1,1.091467029,2,111.17 59128,3,177.4436997,0\H,1,1.094324142,2,111.5761495,3,-62.48633373,0\H ,1,1.094020118,2,111.5799808,3,57.28659369,0\\Version=ES64L-G16RevC.01 \State=1-A\HF=-787.2616137\RMSD=8.795e-09\Dipole=0.3475935,-0.4408479, 1.6478459\Quadrupole=-1.5451428,-7.7717743,9.3169171,-4.0154049,4.4283 434,-2.8808802\PG=C01 [X(C15H17N1O2)]\\@ The archive entry for this job was punched. IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 1 hours 12 minutes 11.0 seconds. Elapsed time: 0 days 1 hours 12 minutes 23.7 seconds. File lengths (MBytes): RWF= 198 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 15 16:22:24 2023.