Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/313347/Gau-31403.inp" -scrdir="/scratch/webmo-13362/313347/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31404. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Nov-2018 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --------------- C15H15O2N imine --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 C 5 B11 6 A10 7 D9 0 N 12 B12 5 A11 6 D10 0 C 13 B13 12 A12 5 D11 0 C 14 B14 13 A13 12 D12 0 C 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 H 19 B19 18 A18 17 D17 0 H 18 B20 17 A19 16 D18 0 C 17 B21 16 A20 15 D19 0 H 22 B22 17 A21 16 D20 0 H 22 B23 17 A22 16 D21 0 H 22 B24 17 A23 16 D22 0 H 16 B25 15 A24 14 D23 0 H 15 B26 14 A25 13 D24 0 H 12 B27 5 A26 6 D25 0 O 4 B28 5 A27 6 D26 0 H 29 B29 4 A28 5 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.41953 B2 1.37632 B3 1.41122 B4 1.40204 B5 1.41056 B6 1.38423 B7 1.38858 B8 1.08454 B9 1.08592 B10 1.08443 B11 1.46562 B12 1.28367 B13 1.40561 B14 1.4056 B15 1.39351 B16 1.40058 B17 1.40298 B18 1.39057 B19 1.08602 B20 1.08812 B21 1.51086 B22 1.09586 B23 1.0952 B24 1.09865 B25 1.08817 B26 1.08648 B27 1.09599 B28 1.36239 B29 0.97382 B30 1.09132 B31 1.09744 B32 1.09746 A1 118.13415 A2 113.22583 A3 120.25249 A4 118.568 A5 120.91393 A6 120.46978 A7 120.66512 A8 120.27591 A9 121.45337 A10 121.5612 A11 121.72863 A12 119.97365 A13 123.96857 A14 120.42976 A15 121.47216 A16 117.76731 A17 121.28146 A18 120.95927 A19 119.38513 A20 121.2089 A21 111.46228 A22 111.45922 A23 111.47753 A24 119.20498 A25 119.71307 A26 116.09489 A27 120.51474 A28 106.72105 A29 106.13037 A30 111.20654 A31 111.1959 D1 -179.93465 D2 179.97371 D3 -0.01825 D4 0.10941 D5 -0.05601 D6 -179.97558 D7 179.94811 D8 179.98623 D9 -179.84794 D10 0.72566 D11 -177.25171 D12 36.4158 D13 178.90894 D14 0.01337 D15 -0.57689 D16 -0.29588 D17 -179.37385 D18 -179.67844 D19 -178.70026 D20 -144.59099 D21 -23.92996 D22 95.86244 D23 -179.53645 D24 0.72749 D25 179.94843 D26 179.9164 D27 179.91574 D28 179.90969 D29 -61.13186 D30 60.95158 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419529 3 6 0 1.213705 0.000000 2.068517 4 6 0 1.092959 -0.001479 3.474560 5 6 0 2.239183 -0.002230 4.281957 6 6 0 3.504047 -0.001871 3.657613 7 6 0 3.616091 0.001468 2.277925 8 6 0 2.466369 0.001897 1.469377 9 1 0 2.562847 0.003435 0.389138 10 1 0 4.595141 0.002562 1.808147 11 1 0 4.380300 -0.002472 4.296497 12 6 0 2.104058 -0.002432 5.741334 13 7 0 3.128898 0.011538 6.514190 14 6 0 2.958099 -0.047578 7.908129 15 6 0 1.961193 -0.806091 8.545749 16 6 0 1.872867 -0.829007 9.936267 17 6 0 2.764436 -0.104753 10.737627 18 6 0 3.764185 0.640278 10.094363 19 6 0 3.873373 0.656617 8.708187 20 1 0 4.655525 1.227145 8.216071 21 1 0 4.474269 1.208595 10.691697 22 6 0 2.681434 -0.156843 12.245307 23 1 0 2.935589 0.809866 12.694506 24 1 0 1.676015 -0.431144 12.581992 25 1 0 3.377585 -0.898120 12.661125 26 1 0 1.098053 -1.429046 10.409259 27 1 0 1.274109 -1.401244 7.950654 28 1 0 1.079536 -0.001824 6.130613 29 8 0 -0.148485 -0.003504 4.035730 30 1 0 -0.787955 -0.001152 3.301289 31 1 0 -1.048358 -0.001653 -0.303196 32 1 0 0.493960 0.895985 -0.396979 33 1 0 0.496821 -0.894506 -0.396795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419529 0.000000 3 C 2.398300 1.376323 0.000000 4 C 3.642407 2.327598 1.411219 0.000000 5 C 4.832091 3.634204 2.439453 1.402042 0.000000 6 C 5.065223 4.157808 2.787633 2.418027 1.410563 7 C 4.273764 3.716579 2.411496 2.792515 2.431468 8 C 2.870897 2.466874 1.388575 2.430437 2.821744 9 H 2.592224 2.762228 2.154185 3.417664 3.906256 10 H 4.938089 4.611546 3.391447 3.878431 3.416182 11 H 6.135708 5.240608 3.871850 3.388538 2.141166 12 C 6.114734 4.806772 3.779195 2.482053 1.465618 13 N 7.226673 5.978771 4.840672 3.658493 2.403049 14 C 8.443407 7.131237 6.094772 4.810136 3.697028 15 C 8.804879 7.434990 6.569860 5.207513 4.347803 16 C 10.145161 8.759550 7.938718 6.561000 5.726165 17 C 11.088269 9.720084 8.807339 7.453633 6.477814 18 C 10.792368 9.477963 8.445657 7.167224 6.043386 19 C 9.553360 8.280018 7.182632 5.962771 4.764049 20 H 9.522795 8.329033 7.151534 6.056676 4.777795 21 H 11.652989 10.365948 9.297914 8.061302 6.895394 22 C 12.536436 11.154020 10.283282 8.914785 7.977119 23 H 13.054656 11.678984 10.795018 9.437212 8.480298 24 H 12.700450 11.295817 10.532462 9.136185 8.330168 25 H 13.134641 11.772348 10.848610 9.508757 8.503471 26 H 10.564117 9.168595 8.463069 7.080115 6.393888 27 H 8.173111 6.800179 6.047039 4.693355 4.043259 28 H 6.224936 4.833189 4.064312 2.656087 2.182272 29 O 4.038462 2.620414 2.392802 1.362388 2.400331 30 H 3.394022 2.040072 2.350823 1.888878 3.182024 31 H 1.091323 2.016640 3.277492 4.342428 5.641946 32 H 1.097441 2.084823 2.720200 4.019086 5.073956 33 H 1.097460 2.084708 2.718791 4.017495 5.071756 6 7 8 9 10 6 C 0.000000 7 C 1.384234 0.000000 8 C 2.421811 1.405564 0.000000 9 H 3.401296 2.162601 1.084540 0.000000 10 H 2.147331 1.085924 2.155559 2.478671 0.000000 11 H 1.084431 2.158394 3.414053 4.309365 2.497612 12 C 2.510351 3.779082 4.287295 5.371827 4.655693 13 N 2.881137 4.264200 5.088141 6.151158 4.929177 14 C 4.285678 5.668735 6.457691 7.529546 6.316027 15 C 5.188550 6.532723 7.140245 8.218737 7.279210 16 C 6.539603 7.898020 8.528240 9.608159 8.612121 17 C 7.119285 8.503127 9.273655 10.351018 9.115844 18 C 6.473931 7.843897 8.745413 9.800010 8.352158 19 C 5.106692 6.468669 7.403289 8.446935 6.968449 20 H 4.859622 6.151771 7.198022 8.193757 6.524166 21 H 7.203117 8.543136 9.515196 10.547448 8.965856 22 C 8.628395 10.012360 10.779245 11.857846 10.612351 23 H 9.091067 10.470040 11.263947 12.337397 11.041678 24 H 9.119787 10.494038 11.149098 12.232785 11.170726 25 H 9.048894 10.424826 11.264793 12.332002 10.958139 26 H 7.308240 8.631656 9.156494 10.227437 9.394587 27 H 5.035978 6.295422 6.737748 7.798109 7.122522 28 H 3.463234 4.612736 4.863172 5.929990 5.571644 29 O 3.672053 4.154749 3.663832 4.544118 5.240626 30 H 4.306768 4.521383 3.734506 4.439428 5.586342 31 H 6.034269 5.330974 3.936412 3.676976 6.025519 32 H 5.128984 4.207490 2.858859 2.386402 4.741357 33 H 5.126249 4.205561 2.857491 2.385885 4.739486 11 12 13 14 15 11 H 0.000000 12 C 2.696076 0.000000 13 N 2.546441 1.283666 0.000000 14 C 3.881826 2.329469 1.405608 0.000000 15 C 4.955202 2.920792 2.481791 1.405604 0.000000 16 C 6.227149 4.281839 3.740955 2.429342 1.393509 17 C 6.641508 5.040786 4.240729 2.836694 2.437499 18 C 5.865831 4.702974 3.690060 2.429514 2.782260 19 C 4.489363 3.516680 2.404993 1.404887 2.412951 20 H 4.117131 3.761140 2.589342 2.144995 3.391484 21 H 6.509539 5.620550 4.549124 3.409544 3.870349 22 C 8.129795 6.531377 5.751025 4.347367 3.824526 23 H 8.560002 7.049672 6.234661 4.862625 4.557735 24 H 8.726187 6.867432 6.255003 4.861672 4.063639 25 H 8.471990 7.092788 6.218853 4.846685 4.353269 26 H 7.083369 4.983654 4.622898 3.409381 2.146102 27 H 4.995783 2.743463 2.738544 2.161028 1.086475 28 H 3.776112 1.095986 2.084993 2.586630 2.693890 29 O 4.536286 2.825427 4.109043 4.964704 5.043328 30 H 5.263202 3.783855 5.066027 5.937849 5.975793 31 H 7.115301 6.817189 7.995398 9.136721 9.381276 32 H 6.159511 6.409247 7.449120 8.714190 9.220749 33 H 6.156632 6.407467 7.450534 8.703272 9.062080 16 17 18 19 20 16 C 0.000000 17 C 1.400577 0.000000 18 C 2.400182 1.402982 0.000000 19 C 2.777999 2.434759 1.390566 0.000000 20 H 3.863938 3.421756 2.160296 1.086021 0.000000 21 H 3.389658 2.156507 1.088122 2.144777 2.482321 22 C 2.537174 1.510861 2.536595 3.820164 4.695445 23 H 3.379817 2.166840 2.734241 4.098007 4.815462 24 H 2.682705 2.166304 3.420043 4.584536 5.539735 25 H 3.113487 2.169153 3.017349 4.276533 5.090028 26 H 1.088166 2.153697 3.389620 3.866011 4.951872 27 H 2.151424 3.416018 3.868304 3.400708 4.291019 28 H 3.974494 4.906532 4.830212 3.857843 4.318240 29 O 6.291554 7.308268 7.240889 6.200238 6.486006 30 H 7.196405 8.241926 8.202394 7.169043 7.436079 31 H 10.680106 11.681087 11.475272 10.288915 10.325800 32 H 10.566596 11.407716 10.992179 9.715028 9.571464 33 H 10.424489 11.390397 11.094847 9.834011 9.796820 21 22 23 24 25 21 H 0.000000 22 C 2.737222 0.000000 23 H 2.556905 1.095856 0.000000 24 H 3.753956 1.095201 1.771806 0.000000 25 H 3.085387 1.098646 1.764566 1.766259 0.000000 26 H 4.293688 2.738005 3.689393 2.459799 3.247930 27 H 4.956369 4.687552 5.491234 4.748885 5.183269 28 H 5.813158 6.322941 6.869385 6.493103 6.980828 29 O 8.193957 8.684994 9.227539 8.749301 9.361140 30 H 9.152738 9.594601 10.136817 9.611840 10.284104 31 H 12.363323 13.091996 13.618761 13.177053 13.728301 32 H 11.785555 12.873262 13.317505 13.100084 13.492523 33 H 11.966527 12.850659 13.425149 13.040480 13.371914 26 27 28 29 30 26 H 0.000000 27 H 2.465057 0.000000 28 H 4.510445 2.304080 0.000000 29 O 6.648902 4.393641 2.428287 0.000000 30 H 7.491271 5.275317 3.390074 0.973823 0.000000 31 H 11.018222 8.687851 6.776565 4.431258 3.613879 32 H 11.070026 8.693036 6.615014 4.568449 4.015638 33 H 10.835960 8.398862 6.613887 4.567010 4.015540 31 32 33 31 H 0.000000 32 H 1.786979 0.000000 33 H 1.787045 1.790493 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 5.974530 -0.935995 -0.139430 2 8 0 4.582581 -1.208718 -0.195672 3 6 0 3.708334 -0.158391 -0.032059 4 6 0 2.353261 -0.545657 -0.105142 5 6 0 1.336901 0.408786 0.042410 6 6 0 1.701223 1.753335 0.264098 7 6 0 3.032174 2.127412 0.332944 8 6 0 4.050345 1.169752 0.185210 9 1 0 5.090701 1.470939 0.241541 10 1 0 3.300954 3.165681 0.503199 11 1 0 0.903014 2.478812 0.376066 12 6 0 -0.067640 -0.002442 -0.036290 13 7 0 -1.026217 0.843489 0.079167 14 6 0 -2.360095 0.400827 0.055641 15 6 0 -2.796310 -0.808711 0.623495 16 6 0 -4.142693 -1.165053 0.577242 17 6 0 -5.097143 -0.339461 -0.030244 18 6 0 -4.656064 0.871746 -0.584126 19 6 0 -3.318082 1.246394 -0.528299 20 1 0 -2.984033 2.189856 -0.949883 21 1 0 -5.376191 1.535774 -1.057934 22 6 0 -6.559700 -0.717848 -0.051516 23 1 0 -7.041873 -0.402722 -0.983774 24 1 0 -6.695096 -1.799986 0.049035 25 1 0 -7.110092 -0.242919 0.772216 26 1 0 -4.459676 -2.102480 1.029855 27 1 0 -2.083111 -1.455215 1.127289 28 1 0 -0.248560 -1.068994 -0.212129 29 8 0 2.046282 -1.855663 -0.319030 30 1 0 2.891800 -2.333266 -0.392004 31 1 0 6.477284 -1.892947 -0.289320 32 1 0 6.274502 -0.237507 -0.930953 33 1 0 6.258743 -0.522548 0.836635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4443249 0.1471673 0.1356932 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1171.8658516818 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 300 RedAO= T EigKep= 3.58D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -785.810284584 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 300 NBasis= 300 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 300 NOA= 64 NOB= 64 NVA= 236 NVB= 236 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= 33 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.03D-13 3.33D-08 XBig12= 8.95D+01 1.94D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.03D-13 3.33D-08 XBig12= 2.86D-01 2.44D-01. 3 vectors produced by pass 2 Test12= 5.03D-13 3.33D-08 XBig12= 9.15D-04 9.91D-03. 3 vectors produced by pass 3 Test12= 5.03D-13 3.33D-08 XBig12= 1.62D-06 4.11D-04. 3 vectors produced by pass 4 Test12= 5.03D-13 3.33D-08 XBig12= 6.60D-09 3.28D-05. 3 vectors produced by pass 5 Test12= 5.03D-13 3.33D-08 XBig12= 2.23D-11 1.27D-06. 2 vectors produced by pass 6 Test12= 5.03D-13 3.33D-08 XBig12= 6.21D-14 5.47D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 136.9929 Anisotropy = 68.3026 XX= 181.4203 YX= 10.2683 ZX= 2.2388 XY= 7.1745 YY= 110.4984 ZY= -1.4228 XZ= 1.7234 YZ= -1.3939 ZZ= 119.0601 Eigenvalues: 109.1697 119.2812 182.5280 2 O Isotropic = 263.4426 Anisotropy = 77.5860 XX= 204.2092 YX= -15.0944 ZX= -3.3629 XY= -59.4746 YY= 272.2495 ZY= -7.5463 XZ= -10.0498 YZ= -7.3747 ZZ= 313.8691 Eigenvalues: 187.0957 288.0655 315.1666 3 C Isotropic = 51.5704 Anisotropy = 107.9438 XX= 7.6569 YX= 10.8756 ZX= 0.9291 XY= 25.6710 YY= 26.0474 ZY= -15.7796 XZ= 3.3347 YZ= -15.5690 ZZ= 121.0070 Eigenvalues: -4.4312 35.6095 123.5330 4 C Isotropic = 48.6142 Anisotropy = 119.3407 XX= 22.6742 YX= -11.3569 ZX= -2.7233 XY= -9.8581 YY= -1.4349 ZY= -21.2689 XZ= -2.0773 YZ= -21.7371 ZZ= 124.6033 Eigenvalues: -8.7537 26.4216 128.1747 5 C Isotropic = 71.9143 Anisotropy = 143.8470 XX= 16.3832 YX= 3.5456 ZX= -0.4713 XY= -11.6141 YY= 35.6996 ZY= -22.2892 XZ= -1.8033 YZ= -24.5472 ZZ= 163.6601 Eigenvalues: 15.3108 32.6198 167.8123 6 C Isotropic = 74.9177 Anisotropy = 162.3900 XX= 30.7144 YX= 38.2822 ZX= 5.1825 XY= 32.5640 YY= 15.5900 ZY= -27.5696 XZ= 0.9805 YZ= -28.4038 ZZ= 178.4485 Eigenvalues: -16.0029 57.5783 183.1776 7 C Isotropic = 77.2374 Anisotropy = 149.7105 XX= 65.5931 YX= -13.1227 ZX= -2.9118 XY= -11.5965 YY= -6.0259 ZY= -29.8623 XZ= -2.6623 YZ= -30.0024 ZZ= 172.1451 Eigenvalues: -12.9565 67.6244 177.0444 8 C Isotropic = 84.8167 Anisotropy = 142.8140 XX= 12.2639 YX= -27.1014 ZX= -5.5200 XY= -7.4036 YY= 65.1962 ZY= -18.7675 XZ= -2.0043 YZ= -18.5416 ZZ= 176.9900 Eigenvalues: 6.6577 67.7665 180.0261 9 H Isotropic = 25.8127 Anisotropy = 6.7929 XX= 25.7267 YX= -1.4297 ZX= -0.2098 XY= -0.9328 YY= 29.8356 ZY= 1.2326 XZ= -0.0683 YZ= 1.3191 ZZ= 21.8758 Eigenvalues: 21.6758 25.4211 30.3413 10 H Isotropic = 25.5022 Anisotropy = 4.4335 XX= 28.3314 YX= -0.3573 ZX= 0.0115 XY= -0.5845 YY= 26.6376 ZY= 0.7012 XZ= 0.0099 YZ= 0.7419 ZZ= 21.5377 Eigenvalues: 21.4367 26.6121 28.4579 11 H Isotropic = 24.2561 Anisotropy = 6.9549 XX= 27.7586 YX= 1.5178 ZX= 0.3365 XY= 2.0794 YY= 25.7153 ZY= 0.6309 XZ= 0.7084 YZ= 1.1996 ZZ= 19.2943 Eigenvalues: 19.1575 24.7180 28.8927 12 C Isotropic = 43.6982 Anisotropy = 133.4263 XX= 6.2464 YX= -51.0211 ZX= -8.8194 XY= -15.9126 YY= 0.1550 ZY= -26.1699 XZ= 26.6260 YZ= -29.3179 ZZ= 124.6931 Eigenvalues: -31.8295 30.2750 132.6490 13 N Isotropic = -64.9714 Anisotropy = 446.4759 XX= -342.6831 YX= -3.8860 ZX= 16.3789 XY= 6.7433 YY= -79.8786 ZY= -23.2945 XZ= 20.6285 YZ= -51.2737 ZZ= 227.6475 Eigenvalues: -343.3094 -84.2840 232.6792 14 C Isotropic = 46.2794 Anisotropy = 153.3271 XX= -22.1936 YX= -17.1047 ZX= -10.9221 XY= -26.1311 YY= 52.9545 ZY= 46.0375 XZ= -27.6296 YZ= 68.2299 ZZ= 108.0774 Eigenvalues: -28.1277 18.4685 148.4975 15 C Isotropic = 78.9784 Anisotropy = 141.3489 XX= 45.9930 YX= 23.8817 ZX= -35.3330 XY= 25.6940 YY= 69.0638 ZY= 62.4157 XZ= -7.2181 YZ= 83.6406 ZZ= 121.8786 Eigenvalues: -3.5462 67.2705 173.2110 16 C Isotropic = 66.5662 Anisotropy = 145.0483 XX= 55.7187 YX= -28.2410 ZX= -3.0078 XY= -26.8157 YY= 21.3670 ZY= 71.8239 XZ= 5.9709 YZ= 76.9788 ZZ= 122.6127 Eigenvalues: -25.7547 62.1882 163.2650 17 C Isotropic = 61.3941 Anisotropy = 175.3970 XX= -20.3441 YX= -26.7731 ZX= -18.3880 XY= -28.6367 YY= 58.5423 ZY= 58.1234 XZ= -28.1102 YZ= 52.5863 ZZ= 145.9842 Eigenvalues: -29.3192 35.1761 178.3254 18 C Isotropic = 67.1065 Anisotropy = 149.4306 XX= 23.4755 YX= 24.4487 ZX= -37.5483 XY= 32.4525 YY= 52.1045 ZY= 65.8026 XZ= -33.4002 YZ= 66.7650 ZZ= 125.7395 Eigenvalues: -25.1479 59.7405 166.7269 19 C Isotropic = 69.2886 Anisotropy = 146.7541 XX= 55.0597 YX= -18.3953 ZX= -13.5914 XY= -19.9291 YY= 19.2652 ZY= 72.6339 XZ= 1.0987 YZ= 63.8704 ZZ= 133.5409 Eigenvalues: -15.7158 56.4570 167.1247 20 H Isotropic = 25.1100 Anisotropy = 6.2000 XX= 28.9659 YX= -0.1869 ZX= 0.9689 XY= -0.7100 YY= 24.5644 ZY= -0.9892 XZ= 1.4315 YZ= -1.0957 ZZ= 21.7996 Eigenvalues: 21.3178 24.7688 29.2433 21 H Isotropic = 25.0696 Anisotropy = 6.6172 XX= 27.1790 YX= 2.9038 ZX= -0.6762 XY= 2.3056 YY= 25.8110 ZY= -1.7527 XZ= 0.0846 YZ= -2.1488 ZZ= 22.2189 Eigenvalues: 21.2377 24.4901 29.4811 22 C Isotropic = 167.8320 Anisotropy = 34.1876 XX= 187.8272 YX= 11.0188 ZX= 5.9288 XY= 6.3240 YY= 163.3736 ZY= -5.3178 XZ= 0.4118 YZ= -7.2513 ZZ= 152.2952 Eigenvalues: 148.3317 164.5406 190.6237 23 H Isotropic = 30.0301 Anisotropy = 7.4331 XX= 31.6871 YX= -0.2715 ZX= 4.0284 XY= 1.5064 YY= 28.1479 ZY= -1.9967 XZ= 3.5605 YZ= -2.5572 ZZ= 30.2553 Eigenvalues: 25.3808 29.7241 34.9855 24 H Isotropic = 30.2209 Anisotropy = 7.0805 XX= 30.8496 YX= 3.0384 ZX= 0.3608 XY= 1.1276 YY= 33.7916 ZY= -1.5175 XZ= 1.4749 YZ= -1.1806 ZZ= 26.0215 Eigenvalues: 25.4774 30.2440 34.9412 25 H Isotropic = 29.7298 Anisotropy = 8.3306 XX= 32.4747 YX= -1.0965 ZX= -3.1993 XY= -1.5075 YY= 27.7738 ZY= 0.9771 XZ= -4.5195 YZ= 0.8043 ZZ= 28.9410 Eigenvalues: 26.4612 27.4448 35.2836 26 H Isotropic = 25.1906 Anisotropy = 6.8711 XX= 29.3354 YX= -0.9505 ZX= 1.6698 XY= -0.1717 YY= 24.2813 ZY= -1.4343 XZ= 1.4789 YZ= -0.8848 ZZ= 21.9550 Eigenvalues: 21.2759 24.5245 29.7713 27 H Isotropic = 25.3396 Anisotropy = 6.9070 XX= 28.7062 YX= 1.8071 ZX= -0.2361 XY= 1.8402 YY= 24.5769 ZY= -1.2186 XZ= -1.9108 YZ= -3.8247 ZZ= 22.7357 Eigenvalues: 20.9679 25.1066 29.9443 28 H Isotropic = 23.4602 Anisotropy = 9.9791 XX= 28.6289 YX= -3.9004 ZX= -0.6396 XY= -1.7507 YY= 22.7291 ZY= -0.1870 XZ= -3.2054 YZ= 1.1696 ZZ= 19.0227 Eigenvalues: 18.6514 21.6164 30.1129 29 O Isotropic = 242.8185 Anisotropy = 115.3279 XX= 188.1150 YX= -10.6682 ZX= -2.7020 XY= 19.0337 YY= 223.1797 ZY= -15.8119 XZ= 1.0722 YZ= -15.4174 ZZ= 317.1609 Eigenvalues: 187.6146 221.1372 319.7038 30 H Isotropic = 26.8690 Anisotropy = 14.3524 XX= 35.1299 YX= -2.6152 ZX= -0.3327 XY= -3.1557 YY= 29.5837 ZY= 2.1084 XZ= -0.5775 YZ= 2.1719 ZZ= 15.8934 Eigenvalues: 15.5666 28.6031 36.4373 31 H Isotropic = 28.2479 Anisotropy = 8.4490 XX= 32.4901 YX= -3.7853 ZX= -0.5374 XY= -1.6726 YY= 28.3243 ZY= 0.6589 XZ= -0.2237 YZ= 0.6555 ZZ= 23.9292 Eigenvalues: 23.8330 27.0301 33.8806 32 H Isotropic = 28.5511 Anisotropy = 8.6516 XX= 31.7798 YX= 2.8004 ZX= -3.6310 XY= 1.0857 YY= 26.8866 ZY= -1.4064 XZ= -3.3802 YZ= -0.9259 ZZ= 26.9870 Eigenvalues: 25.1236 26.2109 34.3188 33 H Isotropic = 28.5508 Anisotropy = 8.6202 XX= 31.6580 YX= 1.4931 ZX= 4.4045 XY= -0.0383 YY= 26.2190 ZY= 1.0314 XZ= 3.5894 YZ= 0.6142 ZZ= 27.7754 Eigenvalues: 25.1686 26.1862 34.2976 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19620 -19.17999 -14.32021 -10.25509 -10.25297 Alpha occ. eigenvalues -- -10.25156 -10.22306 -10.20698 -10.19691 -10.19258 Alpha occ. eigenvalues -- -10.18679 -10.18676 -10.18259 -10.17893 -10.17838 Alpha occ. eigenvalues -- -10.17758 -10.17746 -10.17525 -1.08636 -1.05433 Alpha occ. eigenvalues -- -0.92154 -0.85245 -0.83621 -0.77331 -0.75603 Alpha occ. eigenvalues -- -0.74461 -0.73365 -0.70495 -0.68126 -0.63642 Alpha occ. eigenvalues -- -0.61293 -0.60102 -0.58161 -0.55754 -0.55008 Alpha occ. eigenvalues -- -0.51636 -0.51267 -0.48293 -0.48273 -0.46193 Alpha occ. eigenvalues -- -0.45659 -0.45189 -0.43970 -0.43336 -0.41820 Alpha occ. eigenvalues -- -0.41494 -0.41016 -0.40756 -0.39715 -0.38207 Alpha occ. eigenvalues -- -0.38066 -0.36489 -0.35041 -0.34970 -0.34533 Alpha occ. eigenvalues -- -0.34420 -0.33449 -0.32908 -0.30790 -0.26294 Alpha occ. eigenvalues -- -0.24039 -0.23728 -0.21371 -0.20163 Alpha virt. eigenvalues -- -0.04767 0.00967 0.01497 0.02237 0.06528 Alpha virt. eigenvalues -- 0.06984 0.08929 0.10795 0.12011 0.12982 Alpha virt. eigenvalues -- 0.13436 0.14242 0.14546 0.15519 0.15682 Alpha virt. eigenvalues -- 0.16714 0.17903 0.18026 0.18466 0.19161 Alpha virt. eigenvalues -- 0.19416 0.21018 0.21496 0.21698 0.24000 Alpha virt. eigenvalues -- 0.26131 0.26440 0.29001 0.31404 0.31833 Alpha virt. eigenvalues -- 0.33954 0.34321 0.34871 0.36079 0.38042 Alpha virt. eigenvalues -- 0.39018 0.45274 0.48865 0.49371 0.50161 Alpha virt. eigenvalues -- 0.50534 0.50849 0.51853 0.52264 0.53161 Alpha virt. eigenvalues -- 0.54213 0.54972 0.55744 0.56490 0.57180 Alpha virt. eigenvalues -- 0.58409 0.58618 0.59229 0.60531 0.60539 Alpha virt. eigenvalues -- 0.60957 0.61412 0.61509 0.62158 0.63481 Alpha virt. eigenvalues -- 0.63757 0.64116 0.65361 0.67048 0.67246 Alpha virt. eigenvalues -- 0.67601 0.70160 0.71021 0.71992 0.73854 Alpha virt. eigenvalues -- 0.74158 0.74727 0.75793 0.79150 0.79473 Alpha virt. eigenvalues -- 0.81239 0.81499 0.82712 0.83335 0.84547 Alpha virt. eigenvalues -- 0.84846 0.85174 0.86157 0.87309 0.87637 Alpha virt. eigenvalues -- 0.88122 0.89326 0.90712 0.91148 0.91703 Alpha virt. eigenvalues -- 0.92455 0.93180 0.94140 0.96207 0.96409 Alpha virt. eigenvalues -- 0.97487 0.98601 1.00931 1.01584 1.01889 Alpha virt. eigenvalues -- 1.04229 1.05314 1.05542 1.07344 1.09577 Alpha virt. eigenvalues -- 1.11105 1.12575 1.14411 1.15505 1.18794 Alpha virt. eigenvalues -- 1.20158 1.21050 1.23295 1.23967 1.26079 Alpha virt. eigenvalues -- 1.27363 1.28902 1.32191 1.32686 1.33641 Alpha virt. eigenvalues -- 1.36173 1.38774 1.40088 1.40628 1.40738 Alpha virt. eigenvalues -- 1.44423 1.45181 1.46674 1.47005 1.47275 Alpha virt. eigenvalues -- 1.47548 1.48953 1.50600 1.50942 1.52763 Alpha virt. eigenvalues -- 1.53724 1.62624 1.66317 1.68184 1.71998 Alpha virt. eigenvalues -- 1.75395 1.76004 1.77412 1.79139 1.80725 Alpha virt. eigenvalues -- 1.81776 1.82528 1.84522 1.84669 1.85727 Alpha virt. eigenvalues -- 1.88860 1.89578 1.91881 1.92508 1.93142 Alpha virt. eigenvalues -- 1.94575 1.94804 1.97054 1.98216 1.99251 Alpha virt. eigenvalues -- 2.01249 2.02191 2.03920 2.06523 2.07456 Alpha virt. eigenvalues -- 2.09174 2.10908 2.12807 2.14800 2.15208 Alpha virt. eigenvalues -- 2.16562 2.19868 2.21128 2.22288 2.22704 Alpha virt. eigenvalues -- 2.23872 2.26107 2.26519 2.30148 2.31916 Alpha virt. eigenvalues -- 2.32279 2.32671 2.33523 2.35578 2.36048 Alpha virt. eigenvalues -- 2.36672 2.39630 2.43662 2.45995 2.46828 Alpha virt. eigenvalues -- 2.48632 2.49897 2.54939 2.59659 2.61204 Alpha virt. eigenvalues -- 2.61852 2.63586 2.65242 2.66433 2.67788 Alpha virt. eigenvalues -- 2.68889 2.69522 2.76183 2.77224 2.79586 Alpha virt. eigenvalues -- 2.82366 2.82862 2.84895 2.86280 2.91670 Alpha virt. eigenvalues -- 2.95866 2.98652 3.04602 3.11117 3.21268 Alpha virt. eigenvalues -- 3.28786 3.43360 3.44999 3.95771 4.06680 Alpha virt. eigenvalues -- 4.09227 4.10221 4.12317 4.13227 4.15859 Alpha virt. eigenvalues -- 4.19783 4.20543 4.25125 4.27424 4.33229 Alpha virt. eigenvalues -- 4.34403 4.41713 4.46746 4.56535 4.73997 Alpha virt. eigenvalues -- 4.95724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.884142 0.246673 -0.040168 0.004245 -0.000088 0.000001 2 O 0.246673 8.268414 0.237997 -0.046653 0.003309 0.000272 3 C -0.040168 0.237997 4.797179 0.394794 -0.034025 -0.054082 4 C 0.004245 -0.046653 0.394794 4.815741 0.499077 -0.043192 5 C -0.000088 0.003309 -0.034025 0.499077 4.892303 0.509840 6 C 0.000001 0.000272 -0.054082 -0.043192 0.509840 5.014313 7 C 0.000166 0.003475 0.009087 -0.049556 -0.013165 0.508087 8 C -0.004429 -0.067020 0.459870 -0.034191 -0.039424 -0.028582 9 H 0.006009 -0.007055 -0.044849 0.002979 0.000728 0.003992 10 H -0.000008 -0.000045 0.003294 0.000953 0.003035 -0.036036 11 H 0.000000 0.000002 0.000089 0.006503 -0.037131 0.355689 12 C 0.000002 -0.000063 0.011396 -0.042646 0.303064 -0.063922 13 N 0.000000 0.000000 -0.000178 0.003298 -0.057937 -0.002575 14 C 0.000000 0.000000 0.000003 -0.000136 0.004640 0.000446 15 C 0.000000 0.000000 0.000000 -0.000023 0.000547 0.000036 16 C 0.000000 0.000000 0.000000 0.000000 0.000006 -0.000001 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 19 C 0.000000 0.000000 0.000000 0.000004 -0.000429 -0.000002 20 H 0.000000 0.000000 0.000000 0.000000 -0.000077 0.000005 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 -0.000004 -0.000347 0.000011 28 H 0.000000 0.000005 0.000257 -0.011139 -0.063326 0.008125 29 O 0.000315 -0.012857 -0.073976 0.308993 -0.064770 0.004188 30 H -0.001436 0.032009 -0.015254 -0.035748 0.004956 -0.000050 31 H 0.385764 -0.032696 0.003124 0.000047 0.000004 0.000000 32 H 0.366396 -0.035662 -0.004008 -0.000233 -0.000003 -0.000006 33 H 0.366320 -0.035665 -0.004006 -0.000244 -0.000001 -0.000007 7 8 9 10 11 12 1 C 0.000166 -0.004429 0.006009 -0.000008 0.000000 0.000002 2 O 0.003475 -0.067020 -0.007055 -0.000045 0.000002 -0.000063 3 C 0.009087 0.459870 -0.044849 0.003294 0.000089 0.011396 4 C -0.049556 -0.034191 0.002979 0.000953 0.006503 -0.042646 5 C -0.013165 -0.039424 0.000728 0.003035 -0.037131 0.303064 6 C 0.508087 -0.028582 0.003992 -0.036036 0.355689 -0.063922 7 C 4.918207 0.480241 -0.035552 0.359649 -0.046972 0.008556 8 C 0.480241 5.097180 0.353849 -0.040461 0.004954 -0.000423 9 H -0.035552 0.353849 0.586972 -0.005132 -0.000161 0.000012 10 H 0.359649 -0.040461 -0.005132 0.588841 -0.004669 -0.000182 11 H -0.046972 0.004954 -0.000161 -0.004669 0.560267 -0.015247 12 C 0.008556 -0.000423 0.000012 -0.000182 -0.015247 4.957135 13 N 0.000565 0.000018 0.000000 0.000002 0.019209 0.510429 14 C -0.000006 0.000000 0.000000 0.000000 -0.000053 -0.049759 15 C 0.000000 0.000000 0.000000 0.000000 0.000035 -0.009682 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000353 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000013 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000183 19 C 0.000000 0.000000 0.000000 0.000000 -0.000053 0.001880 20 H 0.000000 0.000000 0.000000 0.000000 0.000117 0.000400 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 27 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.004063 28 H -0.000069 -0.000049 0.000000 0.000002 0.000467 0.340689 29 O -0.000248 0.005219 -0.000047 0.000001 -0.000046 -0.004372 30 H -0.000126 0.001590 -0.000011 0.000000 0.000006 -0.000179 31 H 0.000000 0.000123 -0.000060 0.000000 0.000000 0.000000 32 H -0.000106 0.004913 0.001394 0.000003 0.000000 0.000000 33 H -0.000105 0.004939 0.001383 0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C -0.000178 0.000003 0.000000 0.000000 0.000000 0.000000 4 C 0.003298 -0.000136 -0.000023 0.000000 0.000000 0.000000 5 C -0.057937 0.004640 0.000547 0.000006 0.000000 0.000002 6 C -0.002575 0.000446 0.000036 -0.000001 0.000000 0.000000 7 C 0.000565 -0.000006 0.000000 0.000000 0.000000 0.000000 8 C 0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.019209 -0.000053 0.000035 0.000000 0.000000 0.000000 12 C 0.510429 -0.049759 -0.009682 0.000353 0.000013 -0.000183 13 N 6.905698 0.303519 -0.067544 0.006202 0.000287 0.005093 14 C 0.303519 4.580095 0.494547 -0.006089 -0.028940 -0.013421 15 C -0.067544 0.494547 5.072505 0.469527 -0.025518 -0.051803 16 C 0.006202 -0.006089 0.469527 4.987291 0.553884 -0.022274 17 C 0.000287 -0.028940 -0.025518 0.553884 4.616206 0.541063 18 C 0.005093 -0.013421 -0.051803 -0.022274 0.541063 4.984382 19 C -0.063537 0.523133 -0.060331 -0.047447 -0.025057 0.494247 20 H -0.000484 -0.038522 0.007735 0.000232 0.004090 -0.043203 21 H -0.000112 0.003751 0.000429 0.006191 -0.047570 0.354902 22 C 0.000000 0.000243 0.007691 -0.060247 0.352384 -0.065794 23 H 0.000000 0.000002 -0.000151 0.002396 -0.027821 -0.002922 24 H 0.000000 0.000010 0.000125 -0.002747 -0.028510 0.003162 25 H 0.000000 0.000054 -0.000216 -0.001339 -0.026134 -0.001948 26 H -0.000116 0.003175 -0.041091 0.350420 -0.043837 0.006107 27 H -0.009124 -0.042045 0.347929 -0.040295 0.003561 0.000598 28 H -0.068508 -0.008955 0.010624 -0.000732 -0.000008 -0.000006 29 O 0.000160 0.000012 -0.000008 0.000000 0.000000 0.000000 30 H 0.000002 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 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 5 C -0.000429 -0.000077 0.000000 0.000000 0.000000 0.000000 6 C -0.000002 0.000005 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000053 0.000117 0.000000 0.000000 0.000000 0.000000 12 C 0.001880 0.000400 0.000001 0.000000 0.000000 0.000000 13 N -0.063537 -0.000484 -0.000112 0.000000 0.000000 0.000000 14 C 0.523133 -0.038522 0.003751 0.000243 0.000002 0.000010 15 C -0.060331 0.007735 0.000429 0.007691 -0.000151 0.000125 16 C -0.047447 0.000232 0.006191 -0.060247 0.002396 -0.002747 17 C -0.025057 0.004090 -0.047570 0.352384 -0.027821 -0.028510 18 C 0.494247 -0.043203 0.354902 -0.065794 -0.002922 0.003162 19 C 5.012214 0.343614 -0.042250 0.006748 0.000101 -0.000166 20 H 0.343614 0.599934 -0.006009 -0.000162 -0.000002 0.000003 21 H -0.042250 -0.006009 0.614785 -0.009110 0.004320 0.000021 22 C 0.006748 -0.000162 -0.009110 5.218364 0.364177 0.364141 23 H 0.000101 -0.000002 0.004320 0.364177 0.563417 -0.027290 24 H -0.000166 0.000003 0.000021 0.364141 -0.027290 0.562140 25 H -0.000141 0.000000 0.000773 0.361599 -0.032345 -0.030676 26 H 0.000643 0.000020 -0.000200 -0.009892 0.000044 0.005878 27 H 0.005790 -0.000173 0.000019 -0.000175 0.000003 -0.000007 28 H 0.000831 0.000122 0.000000 0.000000 0.000000 0.000000 29 O 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 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000315 -0.001436 2 O 0.000000 0.000000 0.000000 0.000005 -0.012857 0.032009 3 C 0.000000 0.000000 0.000000 0.000257 -0.073976 -0.015254 4 C 0.000000 0.000000 -0.000004 -0.011139 0.308993 -0.035748 5 C 0.000000 0.000000 -0.000347 -0.063326 -0.064770 0.004956 6 C 0.000000 0.000000 0.000011 0.008125 0.004188 -0.000050 7 C 0.000000 0.000000 0.000000 -0.000069 -0.000248 -0.000126 8 C 0.000000 0.000000 0.000000 -0.000049 0.005219 0.001590 9 H 0.000000 0.000000 0.000000 0.000000 -0.000047 -0.000011 10 H 0.000000 0.000000 0.000000 0.000002 0.000001 0.000000 11 H 0.000000 0.000000 0.000002 0.000467 -0.000046 0.000006 12 C 0.000000 -0.000006 0.004063 0.340689 -0.004372 -0.000179 13 N 0.000000 -0.000116 -0.009124 -0.068508 0.000160 0.000002 14 C 0.000054 0.003175 -0.042045 -0.008955 0.000012 0.000000 15 C -0.000216 -0.041091 0.347929 0.010624 -0.000008 0.000000 16 C -0.001339 0.350420 -0.040295 -0.000732 0.000000 0.000000 17 C -0.026134 -0.043837 0.003561 -0.000008 0.000000 0.000000 18 C -0.001948 0.006107 0.000598 -0.000006 0.000000 0.000000 19 C -0.000141 0.000643 0.005790 0.000831 0.000000 0.000000 20 H 0.000000 0.000020 -0.000173 0.000122 0.000000 0.000000 21 H 0.000773 -0.000200 0.000019 0.000000 0.000000 0.000000 22 C 0.361599 -0.009892 -0.000175 0.000000 0.000000 0.000000 23 H -0.032345 0.000044 0.000003 0.000000 0.000000 0.000000 24 H -0.030676 0.005878 -0.000007 0.000000 0.000000 0.000000 25 H 0.566436 0.000375 0.000001 0.000000 0.000000 0.000000 26 H 0.000375 0.613985 -0.005488 0.000028 0.000000 0.000000 27 H 0.000001 -0.005488 0.598506 0.006026 -0.000005 0.000000 28 H 0.000000 0.000028 0.006026 0.629336 0.008869 -0.000174 29 O 0.000000 0.000000 -0.000005 0.008869 8.240018 0.244581 30 H 0.000000 0.000000 0.000000 -0.000174 0.244581 0.340513 31 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.000154 32 H 0.000000 0.000000 0.000000 0.000000 -0.000020 0.000118 33 H 0.000000 0.000000 0.000000 0.000000 -0.000021 0.000119 31 32 33 1 C 0.385764 0.366396 0.366320 2 O -0.032696 -0.035662 -0.035665 3 C 0.003124 -0.004008 -0.004006 4 C 0.000047 -0.000233 -0.000244 5 C 0.000004 -0.000003 -0.000001 6 C 0.000000 -0.000006 -0.000007 7 C 0.000000 -0.000106 -0.000105 8 C 0.000123 0.004913 0.004939 9 H -0.000060 0.001394 0.001383 10 H 0.000000 0.000003 0.000003 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 O 0.000010 -0.000020 -0.000021 30 H -0.000154 0.000118 0.000119 31 H 0.532949 -0.030905 -0.030866 32 H -0.030905 0.586253 -0.048006 33 H -0.030866 -0.048006 0.586409 Mulliken charges: 1 1 C -0.213904 2 O -0.554438 3 C 0.353458 4 C 0.227131 5 C 0.089214 6 C -0.176549 7 C -0.142128 8 C -0.198317 9 H 0.135549 10 H 0.130750 11 H 0.156992 12 C 0.048670 13 N -0.484366 14 C 0.274299 15 C -0.155364 16 C -0.195331 17 C 0.181906 18 C -0.187999 19 C -0.149792 20 H 0.132361 21 H 0.120058 22 C -0.529966 23 H 0.156073 24 H 0.153917 25 H 0.163561 26 H 0.119957 27 H 0.131155 28 H 0.147585 29 O -0.656000 30 H 0.429238 31 H 0.172660 32 H 0.159872 33 H 0.159749 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.278378 2 O -0.554438 3 C 0.353458 4 C 0.227131 5 C 0.089214 6 C -0.019557 7 C -0.011378 8 C -0.062769 12 C 0.196255 13 N -0.484366 14 C 0.274299 15 C -0.024209 16 C -0.075374 17 C 0.181906 18 C -0.067941 19 C -0.017431 22 C -0.056416 29 O -0.226763 Electronic spatial extent (au): = 7665.8071 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6492 Y= -1.1050 Z= -0.0805 Tot= 3.8137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5560 YY= -99.1047 ZZ= -107.1997 XY= -1.2717 XZ= 0.4563 YZ= -1.7032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.0641 YY= -7.4846 ZZ= -15.5795 XY= -1.2717 XZ= 0.4563 YZ= -1.7032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 159.9543 YYY= -15.1742 ZZZ= -3.8132 XYY= 22.0940 XXY= -26.6881 XXZ= -8.6060 XZZ= 9.0672 YZZ= -7.3710 YYZ= 0.0350 XYZ= 13.6672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7625.6601 YYYY= -875.8036 ZZZZ= -200.3630 XXXY= -157.7856 XXXZ= 7.1203 YYYX= -55.7682 YYYZ= 6.0499 ZZZX= -9.4693 ZZZY= 0.3536 XXYY= -1572.4618 XXZZ= -1593.1912 YYZZ= -192.9794 XXYZ= -21.4136 YYXZ= -1.6176 ZZXY= -26.0432 N-N= 1.171865851682D+03 E-N=-4.170488550339D+03 KE= 7.784053015280D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C15H15N1O2\BESSELMAN\14-Nov-20 18\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C15H15O2N imine\\0,1\C\ O,1,1.419529153\C,2,1.376322578,1,118.1341458\C,3,1.411218947,2,113.22 58328,1,-179.9346527,0\C,4,1.402041612,3,120.2524854,2,179.9737107,0\C ,5,1.410563044,4,118.5679962,3,-0.01825465,0\C,6,1.384234062,5,120.913 9281,4,0.10941135,0\C,3,1.388575231,4,120.4697787,5,-0.0560139,0\H,8,1 .084540178,3,120.6651174,4,-179.9755795,0\H,7,1.085924477,6,120.275912 2,5,179.9481061,0\H,6,1.084431334,7,121.4533709,8,179.9862343,0\C,5,1. 465618497,6,121.5612012,7,-179.8479417,0\N,12,1.283666405,5,121.728626 7,6,0.72565897,0\C,13,1.405607925,12,119.9736467,5,-177.2517088,0\C,14 ,1.405604448,13,123.9685682,12,36.41580361,0\C,15,1.393508573,14,120.4 297579,13,178.9089364,0\C,16,1.400577093,15,121.4721602,14,0.01336515, 0\C,17,1.40298195,16,117.7673075,15,-0.57688545,0\C,18,1.390565932,17, 121.2814563,16,-0.29587889,0\H,19,1.086021339,18,120.9592672,17,-179.3 73854,0\H,18,1.088122283,17,119.3851259,16,-179.6784365,0\C,17,1.51086 1409,16,121.2089016,15,-178.7002595,0\H,22,1.09585591,17,111.4622836,1 6,-144.5909947,0\H,22,1.095201,17,111.4592152,16,-23.92995821,0\H,22,1 .098646129,17,111.4775254,16,95.86243578,0\H,16,1.088166407,15,119.204 9804,14,-179.536452,0\H,15,1.086475324,14,119.7130678,13,0.72748665,0\ H,12,1.095985661,5,116.0948853,6,179.9484259,0\O,4,1.362387574,5,120.5 147353,6,179.9163977,0\H,29,0.973822632,4,106.721045,5,179.9157372,0\H ,1,1.091322925,2,106.1303716,3,179.9096855,0\H,1,1.097441272,2,111.206 5422,3,-61.13185563,0\H,1,1.097459947,2,111.1958965,3,60.95157755,0\\V ersion=EM64L-G09RevD.01\State=1-A\HF=-785.8102846\RMSD=6.699e-09\Dipol e=-0.7072138,-0.0265691,-1.3230162\Quadrupole=-4.8830961,-11.0319377,1 5.9150338,2.1556036,5.3011596,-0.1754652\PG=C01 [X(C15H15N1O2)]\\@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 6 minutes 30.4 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 14 10:50:25 2018.