Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/495804/Gau-17757.inp" -scrdir="/scratch/webmo-13362/495804/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17758. 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 30-Jun-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------------------------------------------ C14H15O5N3 Biginelli product A Conformer 1 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 C 9 B9 7 A8 6 D7 0 C 10 B10 9 A9 7 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 9 A13 7 D12 0 H 10 B15 9 A14 7 D13 0 C 5 B16 6 A15 1 D14 0 H 17 B17 5 A16 6 D15 0 H 17 B18 5 A17 6 D16 0 H 17 B19 5 A18 6 D17 0 H 4 B20 5 A19 6 D18 0 O 3 B21 2 A20 1 D19 0 H 2 B22 3 A21 4 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 H 29 B29 28 A28 27 D27 0 N 28 B30 27 A29 26 D28 0 O 31 B31 28 A30 27 D29 0 O 31 B32 28 A31 27 D30 0 H 27 B33 26 A32 25 D31 0 H 26 B34 25 A33 24 D32 0 H 25 B35 24 A34 1 D33 0 H 1 B36 2 A35 3 D34 0 Variables: B1 1.4637 B2 1.3648 B3 1.40391 B4 1.38295 B5 1.52668 B6 1.46679 B7 1.22356 B8 1.35665 B9 1.44639 B10 1.51721 B11 1.09538 B12 1.09492 B13 1.09493 B14 1.09446 B15 1.09451 B16 1.50862 B17 1.09064 B18 1.09396 B19 1.09458 B20 1.01065 B21 1.22011 B22 1.01168 B23 1.53596 B24 1.40147 B25 1.39711 B26 1.39196 B27 1.39391 B28 1.39212 B29 1.08307 B30 1.47309 B31 1.23101 B32 1.23088 B33 1.08275 B34 1.08595 B35 1.08512 B36 1.09361 A1 125.37362 A2 113.57089 A3 125.15927 A4 109.5646 A5 113.7967 A6 122.9874 A7 114.99361 A8 115.52666 A9 107.54467 A10 109.7169 A11 111.07337 A12 111.08388 A13 108.8166 A14 108.79881 A15 127.17107 A16 111.19646 A17 110.8255 A18 110.44236 A19 119.76622 A20 125.19181 A21 113.59558 A22 112.65569 A23 120.04446 A24 120.98972 A25 120.41263 A26 118.03517 A27 122.45448 A28 118.77129 A29 118.83446 A30 117.66688 A31 117.79469 A32 122.23129 A33 119.8675 A34 119.01045 A35 107.49545 D1 15.23772 D2 9.88288 D3 -30.92267 D4 -155.33343 D5 2.63524 D6 -178.11983 D7 -179.55 D8 -179.68232 D9 -179.8641 D10 -60.24975 D11 60.53329 D12 -58.0902 D13 58.75859 D14 175.96891 D15 -51.13631 D16 67.67847 D17 -172.11513 D18 -178.58594 D19 -166.64143 D20 175.06208 D21 94.77006 D22 136.56488 D23 179.37637 D24 -0.06166 D25 -0.12663 D26 0.30946 D27 179.41794 D28 -179.65201 D29 -1.2245 D30 178.58166 D31 179.82324 D32 179.82976 D33 0.61583 D34 -147.41081 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.463700 3 6 0 1.112853 0.000000 2.253792 4 7 0 2.289349 0.338196 1.566448 5 6 0 2.343525 0.834338 0.276700 6 6 0 1.234069 0.739238 -0.511240 7 6 0 1.074282 1.296428 -1.858640 8 8 0 0.030356 1.218853 -2.492124 9 8 0 2.170582 1.924320 -2.352999 10 6 0 2.022481 2.487061 -3.677174 11 6 0 3.344340 3.131273 -4.050816 12 1 0 3.270793 3.572632 -5.050639 13 1 0 3.608939 3.925111 -3.344664 14 1 0 4.153152 2.393311 -4.061181 15 1 0 1.743951 1.687955 -4.371210 16 1 0 1.202083 3.211413 -3.662840 17 6 0 3.672264 1.447345 -0.090190 18 1 0 4.044509 1.046292 -1.033629 19 1 0 3.579055 2.529752 -0.218492 20 1 0 4.411898 1.253797 0.693127 21 1 0 3.095893 0.420275 2.169909 22 8 0 1.124600 -0.230375 3.451893 23 1 0 -0.833968 -0.319755 1.938835 24 6 0 -0.117871 -1.412535 -0.591642 25 6 0 -0.974700 -1.650306 -1.674888 26 6 0 -1.087455 -2.924505 -2.236687 27 6 0 -0.345430 -3.986876 -1.728428 28 6 0 0.505968 -3.736379 -0.653549 29 6 0 0.630183 -2.475344 -0.077031 30 1 0 1.302854 -2.349935 0.762505 31 7 0 1.305352 -4.846329 -0.106752 32 8 0 1.163947 -5.957887 -0.616495 33 8 0 2.070515 -4.598053 0.824884 34 1 0 -0.411996 -4.986488 -2.139140 35 1 0 -1.759141 -3.088852 -3.074020 36 1 0 -1.540259 -0.822515 -2.090085 37 1 0 -0.878798 0.561781 -0.328771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.463700 0.000000 3 C 2.513568 1.364804 0.000000 4 N 2.794504 2.316474 1.403909 0.000000 5 C 2.502957 2.756302 2.473776 1.382947 0.000000 6 C 1.526685 2.443315 2.864711 2.364580 1.364106 7 C 2.507858 3.724614 4.312112 3.758433 2.526694 8 O 2.774384 4.139452 5.018079 4.727643 3.628359 9 O 3.735109 4.793915 5.103364 4.229889 2.851892 10 C 4.878270 6.058423 6.495326 5.673130 4.297404 11 C 6.115439 7.169335 7.384612 6.361442 5.000493 12 H 6.997910 8.117783 8.412795 7.430387 6.061239 13 H 6.294260 7.179923 7.278712 6.223046 4.926299 14 H 6.282499 7.314432 7.406095 6.274349 4.952005 15 H 4.999804 6.319551 6.865722 6.113517 4.763530 16 H 5.017427 6.167624 6.732583 6.064896 4.740606 17 C 3.948223 4.242040 3.760272 2.426338 1.508619 18 H 4.303623 4.867179 4.527303 3.215958 2.157599 19 H 4.388282 4.694577 4.312075 3.106810 2.155500 20 H 4.638671 4.650874 3.858935 2.471079 2.151167 21 H 3.803904 3.203110 2.028821 1.010651 2.078881 22 O 3.637769 2.295803 1.220105 2.287973 3.563881 23 H 2.134672 1.011681 1.997887 3.213515 3.767106 24 C 1.535965 2.496713 3.406822 3.676563 3.443969 25 C 2.545349 3.677538 4.745095 5.011429 4.581787 26 C 3.839018 4.840264 5.792969 6.042504 5.676059 27 C 4.359124 5.119002 5.820640 6.041897 5.873255 28 C 3.826703 4.324265 4.772993 4.971015 5.013325 29 C 2.555464 2.983004 3.434099 3.656482 3.743616 30 H 2.793034 2.776922 2.789666 2.974146 3.385055 31 N 5.020184 5.259008 5.394083 5.535987 5.787471 32 O 6.101742 6.417039 6.613439 6.758138 6.951512 33 O 5.109751 5.083032 4.909276 4.996435 5.466801 34 H 5.441573 6.165651 6.818217 7.027154 6.878313 35 H 4.699487 5.764241 6.795214 7.047614 6.591708 36 H 2.723487 3.959585 5.156046 5.420644 4.840518 37 H 1.093606 2.073845 3.309366 3.698513 3.290023 6 7 8 9 10 6 C 0.000000 7 C 1.466792 0.000000 8 O 2.367035 1.223561 0.000000 9 O 2.381921 1.356654 2.257787 0.000000 10 C 3.701299 2.371446 2.642207 1.446392 0.000000 11 C 4.764837 3.650405 4.131508 2.391031 1.517210 12 H 5.725601 4.493843 4.752548 3.347336 2.150152 13 H 4.880377 3.942426 4.566937 2.656207 2.166887 14 H 4.884576 3.941291 4.564947 2.658651 2.167027 15 H 4.007420 2.629593 2.586006 2.076309 1.094457 16 H 4.005652 2.634129 2.591103 2.076122 1.094506 17 C 2.573615 3.146379 4.368637 2.757328 4.082799 18 H 2.875021 3.092808 4.274390 2.454236 3.626671 19 H 2.964895 3.238065 4.413743 2.628016 3.793050 20 H 3.437130 4.201548 5.417098 3.840831 5.131255 21 H 3.279738 4.591705 5.636469 4.855414 6.293822 22 O 4.081490 5.525887 6.215221 6.279615 7.682074 23 H 3.376553 4.546898 4.769462 5.699388 6.897614 24 C 2.542505 3.219471 3.249308 4.412934 5.413729 25 C 3.455816 3.593792 3.148029 4.809427 5.487263 26 C 4.667940 4.757342 4.299089 5.842896 6.405604 27 C 5.129573 5.472279 5.274851 6.454660 7.163552 28 C 4.536687 5.206186 5.306683 6.140242 7.083314 29 C 3.299509 4.194952 4.454162 5.187476 6.286891 30 H 3.342177 4.496511 4.994807 5.359904 6.604933 31 N 5.600648 6.391868 6.640936 7.185815 8.187845 32 O 6.698319 7.360438 7.503906 8.133753 9.023413 33 O 5.565209 6.552762 7.000084 7.256053 8.394622 34 H 6.176045 6.462409 6.231093 7.380698 8.009130 35 H 5.493762 5.360608 4.700768 6.410498 6.764265 36 H 3.553691 3.373323 2.606846 4.624344 5.115200 37 H 2.128143 2.587417 2.436883 3.905474 4.830728 11 12 13 14 15 11 C 0.000000 12 H 1.095378 0.000000 13 H 1.094917 1.774524 0.000000 14 H 1.094930 1.774369 1.776506 0.000000 15 H 2.178776 2.518904 3.088178 2.529407 0.000000 16 H 2.178581 2.517147 2.530525 3.088167 1.765313 17 C 4.316214 5.411476 4.090835 4.110337 4.701428 18 H 3.733738 4.808056 3.717284 3.315469 4.104114 19 H 3.886339 4.953006 3.423576 3.887732 4.617500 20 H 5.212446 6.298409 4.907587 4.895802 5.740553 21 H 6.790335 7.880625 6.554205 6.620962 6.798603 22 O 8.515784 9.558351 8.344651 8.514819 8.078647 23 H 8.077362 8.991801 8.103929 8.260283 7.105859 24 C 6.678247 7.497839 7.068147 6.690575 5.231114 25 C 6.867506 7.529874 7.408318 6.952705 5.079882 26 C 7.720383 8.314171 8.378602 7.685825 5.817889 27 C 8.347211 9.014451 8.991596 8.147746 6.599509 28 C 8.170827 8.966622 8.693041 7.904872 6.691562 29 C 7.388625 8.263632 7.779219 7.210310 6.083874 30 H 7.574917 8.528906 7.846214 7.341017 6.546308 31 N 9.129909 9.959111 9.629577 8.726962 7.815039 32 O 9.957987 10.720598 10.540139 9.515446 8.537751 33 O 9.227002 10.135213 9.612295 8.780101 8.162104 34 H 9.146726 9.762085 9.850777 8.887983 7.360600 35 H 8.104912 8.578032 8.836584 8.123042 6.064012 36 H 6.583025 7.157403 7.115347 6.829472 4.721443 37 H 6.187957 6.969962 6.367683 6.527320 4.948575 16 17 18 19 20 16 H 0.000000 17 C 4.688023 0.000000 18 H 4.436202 1.090636 0.000000 19 H 4.240070 1.093963 1.755491 0.000000 20 H 5.754095 1.094579 1.777559 1.775595 0.000000 21 H 6.737798 2.548553 3.399180 3.223011 2.146512 22 O 7.903881 4.674580 5.502332 5.207147 4.540913 23 H 6.927727 5.248401 5.873769 5.678778 5.616668 24 C 5.705736 4.774462 4.854543 5.417391 5.410985 25 C 5.685653 5.805256 5.733701 6.350643 6.561765 26 C 6.702640 6.809953 6.599367 7.456430 7.502326 27 C 7.612628 6.953880 6.714693 7.755510 7.480692 28 C 7.603434 6.100311 5.961516 6.992677 6.478555 29 C 6.747170 4.964063 4.997462 5.810925 5.366657 30 H 7.107912 4.556373 4.719865 5.473097 4.760027 31 N 8.808157 6.724053 6.563922 7.719378 6.892168 32 O 9.662180 7.836205 7.584864 8.833525 8.017024 33 O 9.048845 6.320586 6.261738 7.360023 6.304252 34 H 8.493084 7.891361 7.581361 8.724176 8.380504 35 H 6.986336 7.679876 7.412488 8.259485 8.433962 36 H 5.125092 6.026794 5.983158 6.399057 6.890973 37 H 4.739897 4.642554 4.997052 4.874169 5.432736 21 22 23 24 25 21 H 0.000000 22 O 2.439842 0.000000 23 H 4.005601 2.476554 0.000000 24 C 4.616669 4.392199 2.847854 0.000000 25 C 5.969883 5.719017 3.853461 1.401469 0.000000 26 C 6.935852 6.671692 4.927876 2.435636 1.397109 27 C 6.816356 6.565670 5.209151 2.823349 2.420414 28 C 5.653087 5.434098 4.493239 2.406919 2.754489 29 C 4.417360 4.211608 3.294543 1.397846 2.410288 30 H 3.587456 3.428866 3.173545 2.175061 3.408463 31 N 6.010519 5.831266 5.408418 3.748549 4.227558 32 O 7.223393 7.025505 6.504606 4.722700 4.924354 33 O 5.295669 5.183874 5.289682 4.116200 4.920509 34 H 7.752823 7.499426 6.211789 3.905688 3.415007 35 H 7.961414 7.685987 5.801082 3.415554 2.154606 36 H 6.417630 6.177833 4.121141 2.148638 1.085119 37 H 4.696977 4.351383 2.433342 2.132143 2.591247 26 27 28 29 30 26 C 0.000000 27 C 1.391962 0.000000 28 C 2.388402 1.393913 0.000000 29 C 2.795736 2.442061 1.392124 0.000000 30 H 3.877997 3.406048 2.135991 1.083067 0.000000 31 N 3.735713 2.468516 1.473089 2.465422 2.643406 32 O 4.110382 2.720202 2.317198 3.564271 3.865003 33 O 4.706034 3.567875 2.318632 2.719173 2.376390 34 H 2.171988 1.082746 2.147653 3.412371 4.279213 35 H 1.085955 2.148405 3.377675 3.881650 4.963943 36 H 2.155201 3.401705 3.839438 3.390436 4.307386 37 H 3.979683 4.788925 4.527387 3.400666 3.798497 31 32 33 34 35 31 N 0.000000 32 O 1.231013 0.000000 33 O 1.230878 2.179125 0.000000 34 H 2.664494 2.397011 3.885766 0.000000 35 H 4.613515 4.776530 5.669692 2.507952 0.000000 36 H 5.312456 5.988009 5.982426 4.314401 2.480387 37 H 5.836734 6.838250 6.054194 5.854795 4.651722 36 37 36 H 0.000000 37 H 2.335815 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 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 0.236916 0.519803 -1.397118 2 7 0 -0.207310 1.896784 -1.618484 3 6 0 -0.183328 2.894102 -0.687103 4 7 0 0.616249 2.600844 0.428978 5 6 0 1.478403 1.524281 0.530193 6 6 0 1.366807 0.505918 -0.370512 7 6 0 2.252084 -0.658416 -0.480467 8 8 0 2.125316 -1.512121 -1.347772 9 8 0 3.241437 -0.715789 0.446032 10 6 0 4.127559 -1.854214 0.341978 11 6 0 5.148799 -1.742441 1.458447 12 1 0 5.842131 -2.589148 1.411215 13 1 0 5.729820 -0.818673 1.369505 14 1 0 4.662600 -1.752601 2.439456 15 1 0 3.534697 -2.771085 0.417471 16 1 0 4.597246 -1.846377 -0.646595 17 6 0 2.470427 1.636153 1.661257 18 1 0 2.474862 0.733021 2.272665 19 1 0 3.486207 1.765584 1.276299 20 1 0 2.229382 2.493369 2.297796 21 1 0 0.700020 3.373246 1.075347 22 8 0 -0.756771 3.966136 -0.789879 23 1 0 -0.844277 2.073219 -2.384410 24 6 0 -0.915064 -0.417880 -1.006118 25 6 0 -1.008827 -1.692160 -1.581908 26 6 0 -2.040984 -2.565913 -1.231020 27 6 0 -2.999804 -2.184766 -0.296702 28 6 0 -2.893045 -0.916406 0.271505 29 6 0 -1.874788 -0.029491 -0.066939 30 1 0 -1.854407 0.945304 0.404646 31 7 0 -3.893876 -0.497842 1.268065 32 8 0 -4.798524 -1.288381 1.536492 33 8 0 -3.766133 0.615519 1.777153 34 1 0 -3.813456 -2.836988 -0.005299 35 1 0 -2.097735 -3.548174 -1.690629 36 1 0 -0.252913 -2.004295 -2.295105 37 1 0 0.646859 0.150768 -2.341435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3670633 0.1902756 0.1557165 Standard basis: 6-31G(d) (6D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1819.3907739222 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.23D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -1082.84000825 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 360 NBasis= 360 NAE= 80 NBE= 80 NFC= 0 NFV= 0 NROrb= 360 NOA= 80 NOB= 80 NVA= 280 NVB= 280 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= 37 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= 7.47D-13 3.33D-08 XBig12= 5.86D+01 2.10D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.47D-13 3.33D-08 XBig12= 2.47D-01 2.36D-01. 3 vectors produced by pass 2 Test12= 7.47D-13 3.33D-08 XBig12= 1.72D-03 1.89D-02. 3 vectors produced by pass 3 Test12= 7.47D-13 3.33D-08 XBig12= 1.04D-05 9.46D-04. 3 vectors produced by pass 4 Test12= 7.47D-13 3.33D-08 XBig12= 5.66D-08 6.79D-05. 3 vectors produced by pass 5 Test12= 7.47D-13 3.33D-08 XBig12= 4.01D-10 5.08D-06. 3 vectors produced by pass 6 Test12= 7.47D-13 3.33D-08 XBig12= 1.47D-12 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 132.2409 Anisotropy = 20.0414 XX= 134.6095 YX= 3.7909 ZX= -2.6806 XY= -2.7512 YY= 144.8247 ZY= -2.5331 XZ= -5.4112 YZ= -6.0695 ZZ= 117.2883 Eigenvalues: 115.8123 135.3085 145.6018 2 N Isotropic = 162.7064 Anisotropy = 74.5568 XX= 150.5665 YX= 16.2959 ZX= -27.4290 XY= 36.3946 YY= 146.8414 ZY= 40.1333 XZ= 6.7991 YZ= 34.5579 ZZ= 190.7113 Eigenvalues: 107.2938 168.4145 212.4109 3 C Isotropic = 50.9077 Anisotropy = 76.5203 XX= 74.9724 YX= -4.9876 ZX= -47.1026 XY= -1.7527 YY= 83.1029 ZY= -18.4706 XZ= -54.2258 YZ= -23.9471 ZZ= -5.3522 Eigenvalues: -33.4774 84.2793 101.9212 4 N Isotropic = 123.8927 Anisotropy = 70.6111 XX= 148.6858 YX= 5.9863 ZX= 22.8577 XY= -8.1232 YY= 95.8841 ZY= -42.8257 XZ= 18.7583 YZ= -40.7994 ZZ= 127.1083 Eigenvalues: 65.3530 135.3584 170.9668 5 C Isotropic = 49.4997 Anisotropy = 139.0704 XX= 38.4809 YX= 58.7081 ZX= -69.8318 XY= 70.9919 YY= 39.0075 ZY= 1.3169 XZ= -49.2542 YZ= -23.2033 ZZ= 71.0108 Eigenvalues: -38.9391 45.2249 142.2133 6 C Isotropic = 92.2730 Anisotropy = 84.0641 XX= 82.6469 YX= 29.4501 ZX= -41.2254 XY= 42.0076 YY= 86.1582 ZY= -10.7170 XZ= -44.2409 YZ= 11.0128 ZZ= 108.0139 Eigenvalues: 33.6572 94.8461 148.3157 7 C Isotropic = 32.6896 Anisotropy = 76.9617 XX= -1.3070 YX= 53.9484 ZX= -39.7524 XY= 33.2234 YY= 48.2088 ZY= 2.9140 XZ= -52.3738 YZ= 23.4146 ZZ= 51.1670 Eigenvalues: -48.5475 62.6189 83.9974 8 O Isotropic = -44.1744 Anisotropy = 532.2798 XX= 4.3390 YX= 119.1113 ZX= -202.4057 XY= 121.0591 YY= -86.1403 ZY= -218.5442 XZ= -200.4672 YZ= -189.4708 ZZ= -50.7219 Eigenvalues: -286.8261 -156.3759 310.6788 9 O Isotropic = 139.2681 Anisotropy = 134.2746 XX= 196.8394 YX= 18.2475 ZX= 13.5378 XY= 84.6410 YY= 46.4833 ZY= -44.0147 XZ= 69.4066 YZ= -103.1200 ZZ= 174.4817 Eigenvalues: -7.2273 196.2471 228.7845 10 C Isotropic = 129.3479 Anisotropy = 55.2008 XX= 133.7239 YX= -30.4404 ZX= -1.6279 XY= -24.5853 YY= 142.7475 ZY= 6.0184 XZ= 4.2659 YZ= -0.2950 ZZ= 111.5722 Eigenvalues: 108.0298 113.8654 166.1484 11 C Isotropic = 175.0306 Anisotropy = 19.7507 XX= 177.9636 YX= -6.3920 ZX= 9.3277 XY= -2.9357 YY= 171.1799 ZY= 4.7649 XZ= 12.7902 YZ= 1.0924 ZZ= 175.9481 Eigenvalues: 162.5534 174.3406 188.1977 12 H Isotropic = 31.1585 Anisotropy = 9.7820 XX= 33.1418 YX= -4.9062 ZX= 1.4291 XY= -4.6875 YY= 32.0693 ZY= -0.2017 XZ= 1.9751 YZ= -0.5549 ZZ= 28.2644 Eigenvalues: 27.0474 28.7482 37.6799 13 H Isotropic = 30.8535 Anisotropy = 7.2265 XX= 32.8374 YX= 3.2468 ZX= 1.3325 XY= 2.8086 YY= 31.9756 ZY= -0.2936 XZ= 1.7131 YZ= 0.6582 ZZ= 27.7476 Eigenvalues: 27.2067 29.6826 35.6712 14 H Isotropic = 30.9071 Anisotropy = 6.8148 XX= 29.6496 YX= -0.5093 ZX= -0.1840 XY= -1.2155 YY= 27.7101 ZY= -0.6714 XZ= -0.6866 YZ= -0.7646 ZZ= 35.3615 Eigenvalues: 27.2974 29.9735 35.4502 15 H Isotropic = 28.2010 Anisotropy = 5.9152 XX= 28.1102 YX= -0.8267 ZX= 2.2717 XY= 0.1008 YY= 32.0295 ZY= -0.2092 XZ= 3.3672 YZ= -0.6542 ZZ= 24.4632 Eigenvalues: 22.9243 29.5342 32.1444 16 H Isotropic = 28.0954 Anisotropy = 6.4711 XX= 29.8083 YX= -3.2861 ZX= -1.6217 XY= -3.3195 YY= 25.0245 ZY= 2.0972 XZ= -0.4039 YZ= 1.0493 ZZ= 29.4534 Eigenvalues: 23.1897 28.6871 32.4095 17 C Isotropic = 165.9894 Anisotropy = 27.9868 XX= 164.2999 YX= -5.5039 ZX= 15.9968 XY= -3.2063 YY= 162.0207 ZY= 8.2599 XZ= 15.4469 YZ= 7.0676 ZZ= 171.6477 Eigenvalues: 147.2212 166.0998 184.6473 18 H Isotropic = 29.6190 Anisotropy = 5.7703 XX= 26.4689 YX= -2.2564 ZX= 1.2117 XY= -1.9068 YY= 30.9921 ZY= -0.9839 XZ= 2.0634 YZ= -1.5790 ZZ= 31.3959 Eigenvalues: 25.4504 29.9407 33.4659 19 H Isotropic = 29.6592 Anisotropy = 6.8282 XX= 34.0979 YX= 0.5677 ZX= -0.0741 XY= 0.8125 YY= 28.3768 ZY= 1.7543 XZ= 0.6495 YZ= 1.5039 ZZ= 26.5029 Eigenvalues: 25.5594 29.2069 34.2113 20 H Isotropic = 31.2194 Anisotropy = 6.9549 XX= 29.6714 YX= -0.6976 ZX= 2.3016 XY= -2.1838 YY= 31.7774 ZY= 3.0975 XZ= 1.4778 YZ= 4.5617 ZZ= 32.2095 Eigenvalues: 26.4450 31.3572 35.8560 21 H Isotropic = 27.3952 Anisotropy = 5.9232 XX= 25.9211 YX= -0.4042 ZX= 3.2821 XY= -2.4377 YY= 28.9242 ZY= 2.5899 XZ= 2.3785 YZ= 3.4421 ZZ= 27.3403 Eigenvalues: 22.3082 28.5334 31.3440 22 O Isotropic = 33.2518 Anisotropy = 406.1504 XX= 135.5250 YX= 170.7049 ZX= -147.3627 XY= 121.8649 YY= -45.9277 ZY= -65.9237 XZ= -140.0570 YZ= -75.3742 ZZ= 10.1581 Eigenvalues: -128.3671 -75.8961 304.0187 23 H Isotropic = 28.5161 Anisotropy = 9.4414 XX= 24.7399 YX= -2.3426 ZX= 4.3202 XY= -0.8286 YY= 28.7712 ZY= 0.6097 XZ= 5.0071 YZ= -2.9102 ZZ= 32.0372 Eigenvalues: 22.3301 28.4078 34.8104 24 C Isotropic = 49.4358 Anisotropy = 169.9741 XX= 44.0328 YX= -52.0925 ZX= 70.6648 XY= -48.8636 YY= 18.9865 ZY= -34.1369 XZ= 70.5704 YZ= -37.5178 ZZ= 85.2881 Eigenvalues: -24.7993 10.3549 162.7519 25 C Isotropic = 61.1440 Anisotropy = 165.9513 XX= 50.0380 YX= -15.3326 ZX= 88.9042 XY= -8.5117 YY= 54.9195 ZY= -49.5391 XZ= 83.6619 YZ= -55.5377 ZZ= 78.4745 Eigenvalues: -31.5691 43.2229 171.7782 26 C Isotropic = 68.0693 Anisotropy = 162.7613 XX= 91.1418 YX= -32.0739 ZX= 50.1109 XY= -28.9685 YY= 7.0255 ZY= -64.1688 XZ= 50.7397 YZ= -60.6601 ZZ= 106.0405 Eigenvalues: -23.4625 51.0936 176.5768 27 C Isotropic = 72.2743 Anisotropy = 167.4264 XX= 63.4381 YX= -62.0871 ZX= 61.4675 XY= -48.6747 YY= 37.8427 ZY= -37.2953 XZ= 72.4526 YZ= -23.6637 ZZ= 115.5423 Eigenvalues: -10.0616 42.9926 183.8919 28 C Isotropic = 47.5088 Anisotropy = 101.8154 XX= 40.1663 YX= 0.0677 ZX= 59.2322 XY= -0.5450 YY= 52.0662 ZY= -31.9725 XZ= 60.9645 YZ= -33.4081 ZZ= 50.2940 Eigenvalues: -22.0145 49.1552 115.3857 29 C Isotropic = 72.8653 Anisotropy = 166.6083 XX= 82.7239 YX= -29.6082 ZX= 64.3576 XY= -37.2021 YY= 20.2870 ZY= -49.6369 XZ= 46.0659 YZ= -66.7001 ZZ= 115.5850 Eigenvalues: -7.9366 42.5950 183.9375 30 H Isotropic = 23.7633 Anisotropy = 9.5190 XX= 27.1799 YX= 2.4921 ZX= -4.4560 XY= 2.4867 YY= 22.4253 ZY= 0.3690 XZ= -4.0690 YZ= -0.1599 ZZ= 21.6846 Eigenvalues: 18.8395 22.3411 30.1092 31 N Isotropic = -110.8615 Anisotropy = 264.7198 XX= -126.4194 YX= -32.3828 ZX= 130.8631 XY= -30.9213 YY= -126.2772 ZY= -80.8710 XZ= 130.4736 YZ= -81.6290 ZZ= -79.8879 Eigenvalues: -244.2490 -153.9538 65.6184 32 O Isotropic = -266.0129 Anisotropy = 705.5113 XX= -290.3348 YX= -313.3589 ZX= 212.1647 XY= -148.7577 YY= -423.5333 ZY= -226.4443 XZ= 302.5983 YZ= -100.1022 ZZ= -84.1705 Eigenvalues: -599.2212 -403.1454 204.3280 33 O Isotropic = -265.0732 Anisotropy = 706.8057 XX= -225.9511 YX= -106.6126 ZX= 275.7115 XY= -266.6725 YY= -470.4322 ZY= -162.5086 XZ= 187.6762 YZ= -293.6860 ZZ= -98.8364 Eigenvalues: -599.1124 -402.2379 206.1305 34 H Isotropic = 24.1468 Anisotropy = 4.4071 XX= 24.5166 YX= 0.4927 ZX= -2.8931 XY= 0.7704 YY= 24.8082 ZY= 2.0183 XZ= -2.5067 YZ= 2.4075 ZZ= 23.1155 Eigenvalues: 20.0453 25.3102 27.0849 35 H Isotropic = 24.9679 Anisotropy = 4.8223 XX= 26.1791 YX= 1.7181 ZX= -2.5182 XY= 1.8962 YY= 25.1315 ZY= 0.9543 XZ= -2.6669 YZ= 1.0723 ZZ= 23.5932 Eigenvalues: 21.1347 25.5863 28.1828 36 H Isotropic = 24.3739 Anisotropy = 8.1289 XX= 25.0071 YX= 3.4461 ZX= 1.2150 XY= 3.1096 YY= 26.6945 ZY= 2.3048 XZ= 0.1811 YZ= 2.0541 ZZ= 21.4203 Eigenvalues: 20.5643 22.7643 29.7932 37 H Isotropic = 26.8919 Anisotropy = 6.6417 XX= 24.2416 YX= -1.3559 ZX= -1.4932 XY= -2.3144 YY= 29.2312 ZY= 2.0589 XZ= -1.7302 YZ= 2.0236 ZZ= 27.2030 Eigenvalues: 23.3648 25.9913 31.3197 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19549 -19.17783 -19.17777 -19.13550 -19.12188 Alpha occ. eigenvalues -- -14.56884 -14.39298 -14.37355 -10.32821 -10.32064 Alpha occ. eigenvalues -- -10.27543 -10.25702 -10.25117 -10.25113 -10.21924 Alpha occ. eigenvalues -- -10.21708 -10.21692 -10.21310 -10.21243 -10.21227 Alpha occ. eigenvalues -- -10.21009 -10.19534 -1.22072 -1.10377 -1.06303 Alpha occ. eigenvalues -- -1.04775 -1.01351 -0.97379 -0.93344 -0.88810 Alpha occ. eigenvalues -- -0.82764 -0.80520 -0.78278 -0.77638 -0.74993 Alpha occ. eigenvalues -- -0.70530 -0.69420 -0.66751 -0.64717 -0.62331 Alpha occ. eigenvalues -- -0.61019 -0.59018 -0.56292 -0.55821 -0.54970 Alpha occ. eigenvalues -- -0.52821 -0.51607 -0.50728 -0.50246 -0.49942 Alpha occ. eigenvalues -- -0.49081 -0.48100 -0.47510 -0.46637 -0.46299 Alpha occ. eigenvalues -- -0.45263 -0.44303 -0.43213 -0.42936 -0.42109 Alpha occ. eigenvalues -- -0.41673 -0.40965 -0.40327 -0.39619 -0.38499 Alpha occ. eigenvalues -- -0.37808 -0.37043 -0.36923 -0.35434 -0.34236 Alpha occ. eigenvalues -- -0.30675 -0.30569 -0.30440 -0.28784 -0.28445 Alpha occ. eigenvalues -- -0.28052 -0.27537 -0.27449 -0.25868 -0.23504 Alpha virt. eigenvalues -- -0.08545 -0.05041 -0.02333 0.00533 0.04954 Alpha virt. eigenvalues -- 0.06213 0.07425 0.08503 0.08865 0.09445 Alpha virt. eigenvalues -- 0.11368 0.11901 0.12878 0.12926 0.13384 Alpha virt. eigenvalues -- 0.14166 0.15070 0.15341 0.16009 0.16469 Alpha virt. eigenvalues -- 0.17311 0.17656 0.18906 0.19234 0.20307 Alpha virt. eigenvalues -- 0.21413 0.22085 0.22777 0.24042 0.24582 Alpha virt. eigenvalues -- 0.26734 0.27354 0.28096 0.29073 0.30224 Alpha virt. eigenvalues -- 0.31004 0.32457 0.34641 0.34701 0.39027 Alpha virt. eigenvalues -- 0.40140 0.43478 0.44618 0.45321 0.47191 Alpha virt. eigenvalues -- 0.48634 0.49767 0.50680 0.51460 0.51960 Alpha virt. eigenvalues -- 0.52077 0.52990 0.53142 0.54294 0.54512 Alpha virt. eigenvalues -- 0.55023 0.55347 0.56595 0.57356 0.58080 Alpha virt. eigenvalues -- 0.58713 0.58761 0.59037 0.60524 0.62173 Alpha virt. eigenvalues -- 0.62519 0.63101 0.64000 0.65373 0.65952 Alpha virt. eigenvalues -- 0.66325 0.67097 0.68146 0.70004 0.71058 Alpha virt. eigenvalues -- 0.71423 0.71705 0.73932 0.74476 0.75730 Alpha virt. eigenvalues -- 0.76995 0.77275 0.78357 0.80204 0.80846 Alpha virt. eigenvalues -- 0.81554 0.82311 0.83024 0.83373 0.84010 Alpha virt. eigenvalues -- 0.84513 0.85177 0.85751 0.86720 0.87033 Alpha virt. eigenvalues -- 0.87171 0.87991 0.89465 0.90566 0.90870 Alpha virt. eigenvalues -- 0.91787 0.93101 0.93448 0.93944 0.94661 Alpha virt. eigenvalues -- 0.95307 0.96907 0.97527 0.98041 0.98677 Alpha virt. eigenvalues -- 0.99776 1.00627 1.01112 1.02035 1.02640 Alpha virt. eigenvalues -- 1.05583 1.05966 1.07894 1.09081 1.09756 Alpha virt. eigenvalues -- 1.11498 1.13526 1.14873 1.15839 1.17822 Alpha virt. eigenvalues -- 1.19938 1.21416 1.22742 1.24475 1.26837 Alpha virt. eigenvalues -- 1.28096 1.28503 1.29291 1.30784 1.32362 Alpha virt. eigenvalues -- 1.33512 1.35968 1.36578 1.37892 1.38411 Alpha virt. eigenvalues -- 1.40393 1.41318 1.43104 1.44024 1.44591 Alpha virt. eigenvalues -- 1.46744 1.47279 1.47475 1.48108 1.48555 Alpha virt. eigenvalues -- 1.50038 1.52253 1.54780 1.56551 1.59735 Alpha virt. eigenvalues -- 1.62399 1.64139 1.68216 1.69142 1.69374 Alpha virt. eigenvalues -- 1.71546 1.72972 1.74111 1.74552 1.75630 Alpha virt. eigenvalues -- 1.77209 1.78405 1.78594 1.79536 1.79983 Alpha virt. eigenvalues -- 1.80883 1.81236 1.82712 1.84454 1.85073 Alpha virt. eigenvalues -- 1.86018 1.87828 1.88466 1.88723 1.89759 Alpha virt. eigenvalues -- 1.90622 1.92046 1.92476 1.93458 1.95013 Alpha virt. eigenvalues -- 1.95336 1.97650 1.99517 2.00154 2.02167 Alpha virt. eigenvalues -- 2.02926 2.05065 2.05668 2.06850 2.08539 Alpha virt. eigenvalues -- 2.10280 2.12343 2.12741 2.12851 2.13594 Alpha virt. eigenvalues -- 2.14418 2.14750 2.16841 2.18122 2.18247 Alpha virt. eigenvalues -- 2.19101 2.21194 2.23408 2.25115 2.27099 Alpha virt. eigenvalues -- 2.27489 2.28217 2.28984 2.30844 2.32142 Alpha virt. eigenvalues -- 2.34007 2.35598 2.35997 2.37848 2.40793 Alpha virt. eigenvalues -- 2.43584 2.44619 2.49729 2.51592 2.52310 Alpha virt. eigenvalues -- 2.54348 2.56938 2.59451 2.59796 2.62146 Alpha virt. eigenvalues -- 2.62834 2.63308 2.64698 2.65984 2.67854 Alpha virt. eigenvalues -- 2.68616 2.70614 2.71374 2.72255 2.72957 Alpha virt. eigenvalues -- 2.77014 2.78704 2.80873 2.84443 2.86523 Alpha virt. eigenvalues -- 2.89103 2.90017 2.92865 2.96440 2.98330 Alpha virt. eigenvalues -- 2.99954 3.06795 3.12005 3.14903 3.18280 Alpha virt. eigenvalues -- 3.22390 3.33468 3.40996 3.72929 3.90104 Alpha virt. eigenvalues -- 3.93865 3.98368 3.98755 4.02275 4.07727 Alpha virt. eigenvalues -- 4.08253 4.12195 4.14060 4.17247 4.18192 Alpha virt. eigenvalues -- 4.24715 4.32312 4.37367 4.38877 4.41657 Alpha virt. eigenvalues -- 4.51173 4.55452 4.61481 4.68993 4.74179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.125927 0.198617 -0.007837 -0.014810 -0.049965 0.319140 2 N 0.198617 7.149921 0.294290 -0.117596 -0.008378 -0.012685 3 C -0.007837 0.294290 4.158624 0.228523 -0.008211 -0.025012 4 N -0.014810 -0.117596 0.228523 7.206355 0.255007 -0.007543 5 C -0.049965 -0.008378 -0.008211 0.255007 4.695440 0.518840 6 C 0.319140 -0.012685 -0.025012 -0.007543 0.518840 5.141890 7 C -0.041616 0.003685 -0.000017 0.003779 -0.025054 0.406585 8 O -0.001154 0.000437 -0.000006 -0.000036 0.003809 -0.074871 9 O 0.003153 -0.000008 -0.000004 0.000023 -0.010310 -0.082936 10 C -0.000147 0.000000 0.000000 0.000002 -0.000022 0.006844 11 C 0.000000 -0.000000 -0.000000 0.000000 -0.000028 -0.000067 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000005 13 H 0.000000 0.000000 -0.000000 0.000000 -0.000008 -0.000021 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000006 -0.000018 15 H 0.000013 0.000000 0.000000 0.000000 -0.000020 -0.000014 16 H 0.000008 -0.000000 0.000000 -0.000000 -0.000015 0.000117 17 C 0.006507 -0.000379 0.003941 -0.068959 0.367594 -0.064786 18 H -0.000117 0.000011 -0.000104 0.001900 -0.019430 -0.004172 19 H -0.000128 0.000021 -0.000107 0.001214 -0.018847 -0.005207 20 H -0.000121 -0.000023 0.000246 -0.005501 -0.029261 0.004813 21 H -0.000343 0.006498 -0.015408 0.297074 -0.023401 0.004709 22 O 0.001889 -0.091513 0.639529 -0.092347 0.002049 0.000172 23 H -0.030344 0.301783 -0.016231 0.006417 0.000118 0.003950 24 C 0.311631 -0.070786 -0.000166 -0.000816 -0.006332 -0.055679 25 C -0.039985 0.002676 -0.000033 -0.000011 -0.000372 -0.005529 26 C 0.005389 -0.000103 -0.000001 0.000000 0.000014 -0.000003 27 C 0.000586 -0.000023 0.000001 0.000000 0.000001 -0.000006 28 C 0.004187 0.000653 -0.000049 0.000101 -0.000009 -0.000205 29 C -0.037997 -0.002560 0.002310 -0.001629 0.004446 -0.007145 30 H -0.006971 0.000588 0.003753 0.002156 0.000367 -0.000821 31 N -0.000099 0.000002 0.000001 -0.000001 -0.000000 0.000004 32 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 33 O -0.000011 0.000003 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-0.004224 -0.004176 -0.012562 0.001335 8 O -0.000011 -0.000012 0.006571 0.006176 0.000095 0.000004 9 O 0.000880 0.000759 -0.034513 -0.034463 -0.004387 0.005341 10 C -0.029432 -0.029218 0.375240 0.375430 0.000031 -0.000122 11 C 0.372775 0.373034 -0.038848 -0.039394 -0.000139 0.000137 12 H -0.026951 -0.026962 -0.000182 -0.000213 0.000003 0.000001 13 H 0.555247 -0.031415 0.004997 -0.005789 0.000024 -0.000088 14 H -0.031415 0.554030 -0.005805 0.004982 -0.000044 0.000604 15 H 0.004997 -0.005805 0.580712 -0.045659 0.000025 -0.000080 16 H -0.005789 0.004982 -0.045659 0.581712 0.000000 0.000057 17 C 0.000024 -0.000044 0.000025 0.000000 5.211559 0.365346 18 H -0.000088 0.000604 -0.000080 0.000057 0.365346 0.502159 19 H 0.000441 -0.000067 0.000028 -0.000053 0.364042 -0.025238 20 H 0.000003 0.000003 0.000001 0.000001 0.348988 -0.025751 21 H 0.000000 0.000000 -0.000000 -0.000000 -0.008686 0.000111 22 O -0.000000 0.000000 -0.000000 0.000000 -0.000126 0.000001 23 H 0.000000 0.000000 0.000000 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H 0.005102 -0.000143 0.005951 -0.027162 0.335660 0.521162 31 N 0.000386 0.003777 -0.041768 0.165287 -0.032901 -0.012343 32 O -0.000013 0.001126 0.000984 -0.097620 0.007286 0.000203 33 O 0.000000 -0.000047 0.007474 -0.093590 -0.002390 0.020826 34 H 0.003988 -0.038433 0.347291 -0.028163 0.006045 -0.000140 35 H -0.036756 0.361106 -0.039810 0.003317 0.000800 0.000015 36 H 0.356301 -0.042743 0.004494 0.000269 0.005829 -0.000118 37 H -0.006483 0.000260 -0.000018 -0.000016 0.006194 0.000005 31 32 33 34 35 36 1 C -0.000099 0.000000 -0.000011 0.000008 -0.000129 -0.009273 2 N 0.000002 -0.000000 0.000003 -0.000000 0.000001 0.000165 3 C 0.000001 -0.000000 -0.000027 0.000000 -0.000000 -0.000003 4 N -0.000001 0.000000 0.000002 0.000000 -0.000000 -0.000000 5 C -0.000000 -0.000000 -0.000002 0.000000 -0.000000 -0.000023 6 C 0.000004 0.000000 0.000002 -0.000000 0.000001 -0.000478 7 C 0.000000 0.000000 0.000000 -0.000000 0.000004 0.000422 8 O -0.000000 -0.000000 -0.000000 0.000000 -0.000009 0.008803 9 O 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-0.000013 0.000000 0.003988 -0.036756 0.356301 26 C 0.003777 0.001126 -0.000047 -0.038433 0.361106 -0.042743 27 C -0.041768 0.000984 0.007474 0.347291 -0.039810 0.004494 28 C 0.165287 -0.097620 -0.093590 -0.028163 0.003317 0.000269 29 C -0.032901 0.007286 -0.002390 0.006045 0.000800 0.005829 30 H -0.012343 0.000203 0.020826 -0.000140 0.000015 -0.000118 31 N 5.958147 0.296671 0.289533 -0.011883 -0.000078 0.000004 32 O 0.296671 8.272565 -0.103392 0.017579 0.000002 -0.000000 33 O 0.289533 -0.103392 8.275153 0.000164 0.000001 0.000000 34 H -0.011883 0.017579 0.000164 0.526551 -0.004586 -0.000120 35 H -0.000078 0.000002 0.000001 -0.004586 0.567594 -0.004632 36 H 0.000004 -0.000000 0.000000 -0.000120 -0.004632 0.542520 37 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 0.006113 37 1 C 0.371599 2 N -0.041355 3 C 0.001462 4 N 0.000128 5 C 0.004258 6 C -0.031507 7 C -0.008028 8 O 0.011618 9 O 0.000181 10 C -0.000012 11 C -0.000000 12 H -0.000000 13 H 0.000000 14 H -0.000000 15 H -0.000002 16 H -0.000001 17 C -0.000145 18 H -0.000004 19 H 0.000014 20 H 0.000001 21 H 0.000026 22 O -0.000069 23 H -0.003886 24 C -0.058447 25 C -0.006483 26 C 0.000260 27 C -0.000018 28 C -0.000016 29 C 0.006194 30 H 0.000005 31 N 0.000000 32 O -0.000000 33 O -0.000000 34 H -0.000000 35 H -0.000001 36 H 0.006113 37 H 0.570078 Mulliken charges: 1 1 C -0.107608 2 N -0.613942 3 C 0.740536 4 N -0.693433 5 C 0.347751 6 C -0.028368 7 C 0.618160 8 O -0.522465 9 O -0.496959 10 C -0.028770 11 C -0.463485 12 H 0.156837 13 H 0.159418 14 H 0.160207 15 H 0.161764 16 H 0.161278 17 C -0.507990 18 H 0.198062 19 H 0.193542 20 H 0.151157 21 H 0.346907 22 O -0.510035 23 H 0.343361 24 C 0.160173 25 C -0.152514 26 C -0.143812 27 C -0.148991 28 C 0.271505 29 C -0.210852 30 H 0.188548 31 N 0.381667 32 O -0.395389 33 O -0.395047 34 H 0.181539 35 H 0.149458 36 H 0.169751 37 H 0.178040 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070432 2 N -0.270581 3 C 0.740536 4 N -0.346526 5 C 0.347751 6 C -0.028368 7 C 0.618160 8 O -0.522465 9 O -0.496959 10 C 0.294272 11 C 0.012977 17 C 0.034771 22 O -0.510035 24 C 0.160173 25 C 0.017238 26 C 0.005647 27 C 0.032547 28 C 0.271505 29 C -0.022304 31 N 0.381667 32 O -0.395389 33 O -0.395047 Electronic spatial extent (au): = 7295.4227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8915 Y= -2.0997 Z= -0.4492 Tot= 6.2706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.4635 YY= -131.0331 ZZ= -123.1192 XY= 7.3893 XZ= 18.3863 YZ= 5.1604 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5916 YY= -2.1611 ZZ= 5.7527 XY= 7.3893 XZ= 18.3863 YZ= 5.1604 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 152.0706 YYY= -73.9465 ZZZ= -5.8180 XYY= 27.3142 XXY= -15.4221 XXZ= -31.2200 XZZ= 14.5028 YZZ= 13.3234 YYZ= 28.0729 XYZ= -8.8181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5835.8396 YYYY= -2739.8553 ZZZZ= -1065.1790 XXXY= -175.9903 XXXZ= 231.2017 YYYX= 125.2697 YYYZ= 138.1295 ZZZX= 6.5799 ZZZY= -24.1934 XXYY= -1292.7431 XXZZ= -1225.9460 YYZZ= -576.7828 XXYZ= 1.9323 YYXZ= 41.8069 ZZXY= -0.9277 N-N= 1.819390773922D+03 E-N=-6.163717593186D+03 KE= 1.073003338948D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C14H15N3O5\BESSELMAN\30-Jun-20 20\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C14H15O5N3 Biginelli pr oduct A Conformer 1\\0,1\C\N,1,1.463699532\C,2,1.364803611,1,125.37362 16\N,3,1.403908983,2,113.5708896,1,15.23772493,0\C,4,1.382946813,3,125 .1592692,2,9.88287653,0\C,1,1.526684756,2,109.5646031,3,-30.92266562,0 \C,6,1.466792123,1,113.7967023,2,-155.3334315,0\O,7,1.223560508,6,122. 9873992,1,2.63523803,0\O,7,1.356654494,6,114.9936076,1,-178.1198256,0\ C,9,1.446392379,7,115.5266583,6,-179.550003,0\C,10,1.517210391,9,107.5 44674,7,-179.6823226,0\H,11,1.095377957,10,109.7168959,9,-179.8641046, 0\H,11,1.094917074,10,111.0733657,9,-60.24974582,0\H,11,1.094929839,10 ,111.0838806,9,60.53329288,0\H,10,1.094457388,9,108.8165976,7,-58.0902 0314,0\H,10,1.094506223,9,108.7988143,7,58.75858664,0\C,5,1.508619479, 6,127.1710672,1,175.9689089,0\H,17,1.090635971,5,111.1964647,6,-51.136 30818,0\H,17,1.093962547,5,110.825504,6,67.678471,0\H,17,1.094579308,5 ,110.442359,6,-172.1151275,0\H,4,1.010650936,5,119.7662218,6,-178.5859 385,0\O,3,1.220105191,2,125.1918105,1,-166.641428,0\H,2,1.011681227,3, 113.5955832,4,175.0620827,0\C,1,1.53596495,2,112.6556896,3,94.77006499 ,0\C,24,1.401468923,1,120.0444623,2,136.5648766,0\C,25,1.397109432,24, 120.9897232,1,179.3763745,0\C,26,1.391962267,25,120.4126259,24,-0.0616 6357,0\C,27,1.393913114,26,118.0351656,25,-0.12662509,0\C,28,1.3921242 32,27,122.454477,26,0.30946361,0\H,29,1.083066521,28,118.7712903,27,17 9.4179431,0\N,28,1.47308871,27,118.8344552,26,-179.6520068,0\O,31,1.23 1012985,28,117.666877,27,-1.22449579,0\O,31,1.230878378,28,117.794692, 27,178.5816617,0\H,27,1.082745964,26,122.2312945,25,179.823238,0\H,26, 1.085954779,25,119.8674955,24,179.8297618,0\H,25,1.085119438,24,119.01 04543,1,0.61583494,0\H,1,1.093606278,2,107.49545,3,-147.4108126,0\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-1082.8400083\RMSD=5.443e-09\Dipole =0.1939464,1.9836466,-1.4538833\Quadrupole=11.9478297,-7.4037653,-4.54 40644,11.2459434,-1.051225,3.013777\PG=C01 [X(C14H15N3O5)]\\@ The archive entry for this job was punched. IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 21 minutes 54.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 3.3 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 12:36:30 2020.