Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/rds/general/user/rzepa/home/run/10060443/Gau-3641.inp" -scrdir="/rds/general/user/rzepa/home/run/10060443/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 3643. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 12-Nov-2019 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=22000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.719076.pbs/rwf ---------------------------------------------------------------------- # polar(optrot) CPHF=RdFreq wb97xd scrf=(cpcm,solvent=water) def2tzvpp ---------------------------------------------------------------------- 1/38=1,83=21,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,36=2,70=2101,72=1,74=-58/1,2,3; 4//1; 5/5=2,38=5,53=1,98=1/2; 8/6=4,10=90,11=11/1; 10/6=1,13=10,46=8,60=-2,72=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------ TETXHB ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.18625 0.1294 0.69526 C -0.73001 -1.28093 -1.17267 C -3.29507 0.9287 -0.34385 C 0.7878 -0.42547 0.58117 C -0.33024 -0.70382 1.59906 C -1.68218 -0.6234 0.87707 C -1.92452 0.79552 0.32394 C -0.78963 1.03094 -0.68141 C 0.55571 0.98728 0.03521 C 1.70665 1.48407 -0.82037 C 0.64693 -1.48303 -0.5313 N 2.95997 1.18398 -0.1593 N 2.06882 -0.46273 1.2333 N 4.34373 -0.27969 1.07313 O -1.7263 -1.54016 -0.21322 O -0.86985 0.01931 -1.68704 O -0.87465 -2.16165 -2.20485 O -0.11027 -1.97775 2.16767 O -1.82715 1.75836 1.34793 O 1.55631 2.88043 -0.95216 O 1.68759 -1.34893 -1.46095 O -4.31651 0.98426 0.63817 H -3.4663 0.12306 -1.05514 H -3.3254 1.87931 -0.87732 H -0.29232 0.07021 2.36596 H -2.47673 -0.92318 1.56052 H -0.91837 1.98276 -1.19269 H 0.50155 1.66777 0.88586 H 1.67923 1.02249 -1.80867 H 0.65438 -2.47682 -0.07789 H 5.07999 0.28147 0.66187 H -0.52138 -2.01084 3.03047 H -2.70327 1.82389 1.74145 H 1.91284 3.15698 -1.79541 H 1.54042 -1.98062 -2.1664 H -4.60332 0.09645 0.85028 H -1.66688 -1.93056 -2.69703 H 2.2765 -1.30142 1.7498 H 3.77787 1.48173 -0.6626 Using perturbation frequencies: 0.077357 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.186247 0.129402 0.695263 2 6 0 -0.730005 -1.280930 -1.172672 3 6 0 -3.295068 0.928698 -0.343850 4 6 0 0.787798 -0.425474 0.581172 5 6 0 -0.330236 -0.703819 1.599061 6 6 0 -1.682184 -0.623395 0.877067 7 6 0 -1.924519 0.795518 0.323941 8 6 0 -0.789629 1.030939 -0.681409 9 6 0 0.555714 0.987275 0.035210 10 6 0 1.706650 1.484070 -0.820368 11 6 0 0.646933 -1.483026 -0.531303 12 7 0 2.959967 1.183982 -0.159295 13 7 0 2.068817 -0.462733 1.233299 14 7 0 4.343732 -0.279690 1.073129 15 8 0 -1.726303 -1.540162 -0.213224 16 8 0 -0.869850 0.019310 -1.687043 17 8 0 -0.874650 -2.161653 -2.204850 18 8 0 -0.110266 -1.977748 2.167669 19 8 0 -1.827150 1.758355 1.347927 20 8 0 1.556314 2.880426 -0.952160 21 8 0 1.687592 -1.348933 -1.460948 22 8 0 -4.316515 0.984264 0.638171 23 1 0 -3.466298 0.123059 -1.055137 24 1 0 -3.325400 1.879305 -0.877317 25 1 0 -0.292316 0.070206 2.365957 26 1 0 -2.476729 -0.923183 1.560516 27 1 0 -0.918368 1.982755 -1.192691 28 1 0 0.501545 1.667773 0.885862 29 1 0 1.679227 1.022493 -1.808667 30 1 0 0.654377 -2.476820 -0.077893 31 1 0 5.079994 0.281469 0.661870 32 1 0 -0.521384 -2.010839 3.030470 33 1 0 -2.703271 1.823886 1.741454 34 1 0 1.912841 3.156977 -1.795410 35 1 0 1.540415 -1.980620 -2.166397 36 1 0 -4.603319 0.096445 0.850281 37 1 0 -1.666882 -1.930559 -2.697033 38 1 0 2.276502 -1.301420 1.749802 39 1 0 3.777866 1.481733 -0.662596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.562373 0.000000 3 C 6.612569 3.485534 0.000000 4 C 2.464439 2.472145 4.399914 0.000000 5 C 3.725152 2.859261 3.902594 1.537392 0.000000 6 C 4.929643 2.353811 2.549711 2.495503 1.534766 7 C 5.167351 2.824597 1.530388 2.985574 2.532919 8 C 4.302974 2.364240 2.530143 2.490688 2.901891 9 C 2.844525 2.873466 3.869837 1.532252 2.467861 10 C 2.514253 3.702247 5.054967 2.540662 3.845699 11 C 3.248462 1.532369 4.625032 1.541382 2.469914 12 N 1.376085 4.551771 6.262962 2.803027 4.181034 13 N 1.374320 3.780416 5.761488 1.437939 2.438721 14 N 1.284488 5.638166 7.862525 3.592762 4.722549 15 O 5.267442 1.407250 2.928029 2.862568 2.435744 16 O 4.705255 1.405261 2.917677 2.844368 3.407723 17 O 5.490945 1.364546 4.344193 3.679670 4.109916 18 O 4.180318 3.468070 4.989802 2.394378 1.412302 19 O 5.311648 4.098097 2.388561 3.492130 2.892425 20 O 3.597057 4.753185 5.264522 3.724339 4.786921 21 O 3.013418 2.435673 5.591280 2.415090 3.721755 22 O 7.551522 4.612300 1.418029 5.295717 4.434338 23 H 6.878975 3.077710 1.088257 4.590831 4.190869 24 H 6.923635 4.100048 1.090486 4.935341 4.666475 25 H 3.859420 3.813009 4.134801 2.144249 1.090267 26 H 5.824594 3.263333 2.779524 3.444411 2.158017 27 H 4.883355 3.269177 2.735008 3.443423 3.918859 28 H 3.100087 3.801201 4.058657 2.134587 2.612463 29 H 3.055877 3.393324 5.186338 2.933016 4.316330 30 H 3.714906 2.131949 5.221724 2.158747 2.631572 31 H 1.900136 6.289891 8.460026 4.350773 5.578504 32 H 4.876510 4.271147 5.265001 3.197874 1.947760 33 H 6.217090 4.693164 2.345225 4.312011 3.469995 34 H 4.122041 5.202639 5.847612 4.443852 5.608883 35 H 3.917914 2.575240 5.930236 3.245620 4.394113 36 H 7.791178 4.581710 1.957068 5.423003 4.411387 37 H 6.269288 1.903532 4.045221 4.363183 4.663468 38 H 1.996732 4.192894 6.356036 2.085478 2.678607 39 H 2.005640 5.311627 7.101679 3.758311 5.173802 6 7 8 9 10 6 C 0.000000 7 C 1.542073 0.000000 8 C 2.441787 1.534316 0.000000 9 C 2.882910 2.504335 1.524925 0.000000 10 C 4.336691 3.868971 2.540875 1.517720 0.000000 11 C 2.854340 3.540561 2.899355 2.536069 3.163893 12 N 5.088244 4.923680 3.788865 2.420115 1.448404 13 N 3.771302 4.284491 3.750717 2.414005 2.852850 14 N 6.038894 6.403774 5.580999 4.126931 3.694642 15 O 1.425182 2.404836 2.776169 3.414273 4.615167 16 O 2.765432 2.399767 1.428681 2.436256 3.087879 17 O 3.537875 4.030120 3.538466 4.120626 4.676665 18 O 2.443533 3.792341 4.198926 3.712448 4.920745 19 O 2.432171 1.408930 2.392444 2.827690 4.155055 20 O 5.109863 4.253407 2.999559 2.357991 1.410596 21 O 4.165106 4.564192 3.522513 2.996248 2.904585 22 O 3.095374 2.419920 3.765952 4.909398 6.217368 23 H 2.733801 2.175118 2.851048 4.255856 5.354144 24 H 3.470091 2.140113 2.681089 4.085519 5.047869 25 H 2.151653 2.712931 3.233693 2.644343 4.018401 26 H 1.090081 2.188147 3.419229 3.895140 5.381834 27 H 3.414576 2.173026 1.088089 2.161397 2.697783 28 H 3.165154 2.638630 2.128151 1.090697 2.096961 29 H 4.606647 4.193628 2.714043 2.159492 1.091119 30 H 3.131557 4.185734 3.841062 3.467345 4.164997 31 H 6.825844 7.031475 6.067831 4.621685 3.875916 32 H 2.812401 4.143637 4.806497 4.372689 5.657515 33 H 2.789080 1.916596 3.187641 3.772555 5.111341 34 H 5.861531 4.979304 3.614468 3.146517 1.947265 35 H 4.635718 5.090628 4.087026 3.824279 3.720686 36 H 3.008640 2.818103 4.214687 5.298447 6.673251 37 H 3.805667 4.077273 3.688195 4.573712 5.153861 38 H 4.110058 4.907016 4.555419 3.337523 3.832683 39 H 6.050973 5.827636 4.589725 3.333719 2.077218 11 12 13 14 15 11 C 0.000000 12 N 3.549852 0.000000 13 N 2.485271 2.333482 0.000000 14 N 4.205775 2.361358 2.287881 0.000000 15 O 2.395138 5.420793 4.201930 6.331573 0.000000 16 O 2.427628 4.284621 4.170914 5.906724 2.310326 17 O 2.361463 5.484693 4.834376 6.443481 2.253472 18 O 2.846498 4.983736 2.813667 4.890758 2.910620 19 O 4.489893 5.051545 4.486082 6.504531 3.650695 20 O 4.477031 2.340256 4.026860 4.675236 5.555466 21 O 1.401853 3.119118 2.861756 3.823599 3.639789 22 O 5.664892 7.322775 6.574226 8.762799 3.715750 23 H 4.446637 6.574570 6.018105 8.104831 2.550040 24 H 5.215786 6.364343 6.247993 8.202505 3.832869 25 H 3.418894 4.265529 2.672431 4.825637 3.361812 26 H 3.800841 6.079108 4.580510 6.868065 2.022364 27 H 3.859953 4.092362 4.559508 6.159732 3.744737 28 H 3.457894 2.714820 2.667604 4.311622 4.057357 29 H 2.995816 2.094469 3.407526 4.135217 4.550854 30 H 1.092366 4.327106 2.788622 4.445624 2.561890 31 H 4.918245 2.446090 3.153974 1.012973 7.099986 32 H 3.785469 5.700990 3.512207 5.522446 3.492122 33 H 5.227328 6.007877 5.315983 7.384575 4.011490 34 H 4.972939 2.768764 4.722257 5.093960 6.148967 35 H 1.928586 4.007280 3.760468 4.609368 3.831492 36 H 5.654083 7.707482 6.706473 8.957726 3.476600 37 H 3.200689 6.127660 5.617604 7.284708 2.515005 38 H 2.809255 3.207647 1.006630 2.403177 4.464630 39 H 4.313905 1.005448 3.208771 2.536840 6.295209 16 17 18 19 20 16 O 0.000000 17 O 2.241595 0.000000 18 O 4.407268 4.442637 0.000000 19 O 3.626533 5.375495 4.192628 0.000000 20 O 3.822605 5.735972 6.009382 4.242319 0.000000 21 O 2.909247 2.789084 4.098117 5.467946 4.261875 22 O 4.268168 5.461318 5.367067 2.701834 6.372967 23 H 2.674250 3.641207 5.105176 3.337022 5.730646 24 H 3.185116 4.908957 5.872468 2.685348 4.983872 25 H 4.094258 5.119823 2.065569 2.498389 4.724899 26 H 3.743927 4.275330 2.660994 2.767272 6.086577 27 H 2.025303 4.266438 5.256485 2.707578 2.643429 28 H 3.349327 5.109884 3.912437 2.375822 2.441596 29 H 2.742073 4.100980 5.292918 4.774962 2.049543 30 H 3.338158 2.638409 2.424108 5.111521 5.502537 31 H 6.402091 7.045900 5.857499 7.096514 4.666475 32 H 5.147607 5.249392 0.956315 4.329295 6.640982 33 H 4.286318 5.899296 4.621445 0.962676 5.149359 34 H 4.195243 6.018768 6.794436 5.081756 0.956380 35 H 3.168419 2.422146 4.637767 6.137663 5.010428 36 H 4.514726 5.323139 5.121066 3.273639 6.995743 37 H 2.336093 0.960875 5.107896 5.476812 6.048070 38 H 4.843115 5.129233 2.515690 5.134558 5.030617 39 H 4.978899 6.107267 5.924186 5.961118 2.641114 21 22 23 24 25 21 O 0.000000 22 O 6.774910 0.000000 23 H 5.375316 2.081306 0.000000 24 H 5.991013 2.019929 1.770839 0.000000 25 H 4.536430 4.473804 4.666995 4.794921 0.000000 26 H 5.162565 2.806045 2.985885 3.810146 2.531248 27 H 4.238294 3.987034 3.157426 2.429808 4.088247 28 H 4.001842 4.872601 4.679465 4.218893 2.317998 29 H 2.396798 6.475909 5.277615 5.162154 4.713949 30 H 2.062160 6.099313 4.969340 5.954287 3.654582 31 H 4.321222 9.422784 8.718504 8.693263 5.640058 32 H 5.048815 5.394141 5.469755 6.185994 2.196542 33 H 6.292999 2.127147 3.360944 2.692225 3.045998 34 H 4.523917 7.031918 6.219952 5.469416 5.630972 35 H 0.958305 7.138611 5.543243 6.343257 5.301606 36 H 6.856126 0.956802 2.219041 2.792179 4.569760 37 H 3.621973 5.161428 3.186074 4.536200 5.614834 38 H 3.264657 7.065971 6.548021 6.957016 2.976547 39 H 3.608224 8.213311 7.380921 7.117623 5.266016 26 27 28 29 30 26 H 0.000000 27 H 4.295709 0.000000 28 H 4.004788 2.536878 0.000000 29 H 5.692892 2.837081 3.010616 0.000000 30 H 3.860310 4.858406 4.257914 4.036222 0.000000 31 H 7.704727 6.504930 4.788967 4.268242 5.267019 32 H 2.677150 5.825932 4.379259 6.120542 3.355812 33 H 2.762327 3.438070 3.320731 5.696655 5.751512 34 H 6.868644 3.123750 3.376197 2.147271 6.022729 35 H 5.580815 4.764668 4.868912 3.027528 2.322311 36 H 2.463018 4.616358 5.341346 6.884617 5.926767 37 H 4.449425 4.258796 5.521522 4.550402 3.542109 38 H 4.772012 5.445297 3.565525 4.291854 2.711701 39 H 7.060156 4.752540 3.628583 2.434885 5.076239 31 32 33 34 35 31 H 0.000000 32 H 6.499260 0.000000 33 H 8.007732 4.596445 0.000000 34 H 4.933318 7.478027 5.966157 0.000000 35 H 5.064066 5.591007 6.910458 5.164420 0.000000 36 H 9.686913 5.084886 2.718166 7.669868 7.152623 37 H 7.854657 5.841481 5.905093 6.285727 3.251282 38 H 3.398338 3.157776 5.879264 5.707721 4.042246 39 H 2.211421 6.657353 6.921103 2.751005 4.388108 36 37 38 39 36 H 0.000000 37 H 5.031386 0.000000 38 H 7.077789 5.976657 0.000000 39 H 8.628562 6.740026 3.977398 0.000000 Stoichiometry C11H17N3O8 Framework group C1[X(C11H17N3O8)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.186247 0.129402 -0.695263 2 6 0 0.730005 -1.280930 1.172672 3 6 0 3.295068 0.928698 0.343850 4 6 0 -0.787798 -0.425474 -0.581172 5 6 0 0.330236 -0.703819 -1.599061 6 6 0 1.682184 -0.623395 -0.877067 7 6 0 1.924519 0.795518 -0.323941 8 6 0 0.789629 1.030939 0.681409 9 6 0 -0.555714 0.987275 -0.035210 10 6 0 -1.706650 1.484070 0.820368 11 6 0 -0.646933 -1.483026 0.531303 12 7 0 -2.959967 1.183982 0.159295 13 7 0 -2.068817 -0.462733 -1.233299 14 7 0 -4.343732 -0.279690 -1.073129 15 8 0 1.726303 -1.540162 0.213224 16 8 0 0.869850 0.019310 1.687043 17 8 0 0.874650 -2.161653 2.204850 18 8 0 0.110266 -1.977748 -2.167669 19 8 0 1.827150 1.758355 -1.347927 20 8 0 -1.556314 2.880426 0.952160 21 8 0 -1.687592 -1.348933 1.460948 22 8 0 4.316515 0.984264 -0.638171 23 1 0 3.466298 0.123059 1.055137 24 1 0 3.325400 1.879305 0.877317 25 1 0 0.292316 0.070206 -2.365957 26 1 0 2.476729 -0.923183 -1.560516 27 1 0 0.918368 1.982755 1.192691 28 1 0 -0.501545 1.667773 -0.885862 29 1 0 -1.679227 1.022493 1.808667 30 1 0 -0.654377 -2.476820 0.077893 31 1 0 -5.079994 0.281469 -0.661870 32 1 0 0.521384 -2.010839 -3.030470 33 1 0 2.703271 1.823886 -1.741454 34 1 0 -1.912841 3.156977 1.795410 35 1 0 -1.540415 -1.980620 2.166397 36 1 0 4.603319 0.096445 -0.850281 37 1 0 1.666882 -1.930559 2.697033 38 1 0 -2.276502 -1.301420 -1.749802 39 1 0 -3.777866 1.481733 0.662596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4784991 0.2627324 0.2440719 Standard basis: def2TZVPP (5D, 7F) There are 1047 symmetry adapted cartesian basis functions of A symmetry. There are 920 symmetry adapted basis functions of A symmetry. 920 basis functions, 1411 primitive gaussians, 1047 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 2256.2814447191 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. Nuclear repulsion after empirical dispersion term = 2256.2423679858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 53681 LenP2D= 111502. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 920 RedAO= T EigKep= 8.82D-06 NBF= 920 NBsUse= 920 1.00D-06 EigRej= -1.00D+00 NBFU= 920 ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. Inv3: Mode=1 IEnd= 17656428. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 2423 2137. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2414 1347. Error on total polarization charges = 0.01180 SCF Done: E(RwB97XD) = -1195.61139190 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 920 NBasis= 920 NAE= 84 NBE= 84 NFC= 0 NFV= 0 NROrb= 920 NOA= 84 NOB= 84 NVA= 836 NVB= 836 **** Warning!!: The largest alpha MO coefficient is 0.44378072D+02 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 78.3553, EpsInf= 1.7778) Inv3: Mode=1 IEnd= 17656428. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 2423 2137. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2414 1347. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 59340 NPrTT= 166711 LenC2= 59341 LenP2D= 166711. LDataN: DoStor=T MaxTD1= 7 Len= 274 FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 4.68D-12 3.33D-08 XBig12= 4.47D+01 5.45D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.68D-12 3.33D-08 XBig12= 7.44D-01 1.15D-01. 3 vectors produced by pass 2 Test12= 4.68D-12 3.33D-08 XBig12= 2.86D-01 1.24D-01. 3 vectors produced by pass 3 Test12= 4.68D-12 3.33D-08 XBig12= 5.18D-02 2.63D-02. 3 vectors produced by pass 4 Test12= 4.68D-12 3.33D-08 XBig12= 8.01D-03 2.36D-02. 3 vectors produced by pass 5 Test12= 4.68D-12 3.33D-08 XBig12= 2.12D-03 8.13D-03. 3 vectors produced by pass 6 Test12= 4.68D-12 3.33D-08 XBig12= 3.58D-04 5.82D-03. 3 vectors produced by pass 7 Test12= 4.68D-12 3.33D-08 XBig12= 9.65D-05 2.11D-03. 3 vectors produced by pass 8 Test12= 4.68D-12 3.33D-08 XBig12= 1.72D-05 7.59D-04. 3 vectors produced by pass 9 Test12= 4.68D-12 3.33D-08 XBig12= 2.91D-06 2.68D-04. 3 vectors produced by pass 10 Test12= 4.68D-12 3.33D-08 XBig12= 7.77D-07 1.11D-04. 3 vectors produced by pass 11 Test12= 4.68D-12 3.33D-08 XBig12= 1.13D-07 4.57D-05. 3 vectors produced by pass 12 Test12= 4.68D-12 3.33D-08 XBig12= 2.22D-08 1.77D-05. 3 vectors produced by pass 13 Test12= 4.68D-12 3.33D-08 XBig12= 4.30D-09 8.29D-06. 3 vectors produced by pass 14 Test12= 4.68D-12 3.33D-08 XBig12= 4.70D-10 2.68D-06. 3 vectors produced by pass 15 Test12= 4.68D-12 3.33D-08 XBig12= 6.00D-11 8.31D-07. 3 vectors produced by pass 16 Test12= 4.68D-12 3.33D-08 XBig12= 1.53D-11 4.15D-07. 3 vectors produced by pass 17 Test12= 4.68D-12 3.33D-08 XBig12= 1.28D-12 1.17D-07. 1 vectors produced by pass 18 Test12= 4.68D-12 3.33D-08 XBig12= 1.18D-13 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 55 with 3 vectors. Dipole-magnetic dipole polarizability for W= 0.077357: 1 2 3 1 -0.142853D+01 -0.176804D+02 -0.953814D+01 2 0.134308D+02 -0.305353D+02 -0.119059D+02 3 0.192682D+02 0.284759D+02 0.333562D+02 w= 0.077357 a.u., Optical Rotation Beta= -0.4641 au. Molar Mass = 319.2706 grams/mole, [Alpha] ( 5890.0 A) = -56.25 deg. End of Minotr F.D. properties on file 721 Mask= 2 NFrqRd= 1 NDeriv= 1 ND12= 1 LenFil= 12: Frequencies= 0.077357 Property number 2 -- FD Optical Rotation Tensor frequency 1 0.077357: 1 2 3 1 -0.142853D+01 -0.176804D+02 -0.953814D+01 2 0.134308D+02 -0.305353D+02 -0.119059D+02 3 0.192682D+02 0.284759D+02 0.333562D+02 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.28333 -19.28190 -19.27948 -19.26952 -19.26715 Alpha occ. eigenvalues -- -19.26595 -19.26504 -19.26407 -14.45097 -14.45002 Alpha occ. eigenvalues -- -14.38256 -10.45134 -10.38970 -10.37851 -10.35636 Alpha occ. eigenvalues -- -10.35554 -10.35194 -10.35151 -10.35086 -10.34790 Alpha occ. eigenvalues -- -10.33772 -10.30623 -1.24288 -1.16618 -1.15606 Alpha occ. eigenvalues -- -1.15430 -1.14980 -1.14330 -1.13414 -1.13213 Alpha occ. eigenvalues -- -1.09476 -1.00841 -0.97187 -0.92842 -0.89347 Alpha occ. eigenvalues -- -0.86479 -0.83498 -0.78959 -0.77564 -0.75929 Alpha occ. eigenvalues -- -0.74495 -0.72716 -0.68709 -0.66972 -0.65821 Alpha occ. eigenvalues -- -0.64633 -0.63988 -0.62909 -0.62182 -0.60913 Alpha occ. eigenvalues -- -0.60480 -0.60213 -0.59551 -0.58494 -0.58218 Alpha occ. eigenvalues -- -0.56449 -0.55450 -0.54121 -0.53341 -0.52754 Alpha occ. eigenvalues -- -0.51358 -0.50399 -0.50175 -0.49230 -0.48347 Alpha occ. eigenvalues -- -0.48012 -0.47296 -0.45616 -0.45179 -0.44956 Alpha occ. eigenvalues -- -0.43792 -0.43232 -0.42384 -0.42045 -0.41844 Alpha occ. eigenvalues -- -0.40292 -0.39957 -0.38625 -0.37257 -0.36232 Alpha occ. eigenvalues -- -0.35735 -0.34400 -0.33983 -0.30979 Alpha virt. eigenvalues -- 0.09793 0.10298 0.11248 0.11452 0.11782 Alpha virt. eigenvalues -- 0.12959 0.13956 0.14549 0.15184 0.15740 Alpha virt. eigenvalues -- 0.16036 0.17205 0.18121 0.18982 0.19424 Alpha virt. eigenvalues -- 0.19830 0.20425 0.20926 0.21727 0.21923 Alpha virt. eigenvalues -- 0.22810 0.23377 0.23522 0.24466 0.25267 Alpha virt. eigenvalues -- 0.25673 0.26324 0.27003 0.27351 0.28633 Alpha virt. eigenvalues -- 0.28859 0.29555 0.30174 0.30414 0.31073 Alpha virt. eigenvalues -- 0.31958 0.32484 0.32775 0.33733 0.33993 Alpha virt. eigenvalues -- 0.34575 0.34723 0.35181 0.36085 0.36589 Alpha virt. eigenvalues -- 0.36977 0.37336 0.37962 0.37983 0.38595 Alpha virt. eigenvalues -- 0.38830 0.39457 0.39857 0.40089 0.40606 Alpha virt. eigenvalues -- 0.41339 0.41664 0.41904 0.42670 0.43228 Alpha virt. eigenvalues -- 0.43569 0.44657 0.45470 0.45698 0.45979 Alpha virt. eigenvalues -- 0.46712 0.47038 0.47202 0.47958 0.48426 Alpha virt. eigenvalues -- 0.48692 0.49277 0.49966 0.50113 0.50526 Alpha virt. eigenvalues -- 0.50823 0.51510 0.51913 0.52239 0.52701 Alpha virt. eigenvalues -- 0.53097 0.53310 0.54046 0.54869 0.55137 Alpha virt. eigenvalues -- 0.55584 0.55912 0.56568 0.56890 0.57214 Alpha virt. eigenvalues -- 0.57680 0.58797 0.59454 0.59553 0.60256 Alpha virt. eigenvalues -- 0.61145 0.61684 0.62529 0.63093 0.63327 Alpha virt. eigenvalues -- 0.64648 0.65206 0.65702 0.66355 0.66991 Alpha virt. eigenvalues -- 0.67317 0.68188 0.68572 0.69362 0.69723 Alpha virt. eigenvalues -- 0.70146 0.70593 0.71782 0.72454 0.73556 Alpha virt. eigenvalues -- 0.73895 0.74354 0.75189 0.75932 0.76383 Alpha virt. eigenvalues -- 0.77196 0.77563 0.78442 0.78790 0.79890 Alpha virt. eigenvalues -- 0.80300 0.81319 0.82032 0.82510 0.83230 Alpha virt. eigenvalues -- 0.83795 0.84932 0.86045 0.86201 0.86777 Alpha virt. eigenvalues -- 0.87320 0.88324 0.88819 0.89506 0.90071 Alpha virt. eigenvalues -- 0.90351 0.90680 0.91272 0.91893 0.92232 Alpha virt. eigenvalues -- 0.92992 0.93984 0.95008 0.95482 0.96387 Alpha virt. eigenvalues -- 0.97217 0.98564 0.99149 0.99735 0.99830 Alpha virt. eigenvalues -- 1.00465 1.01157 1.02328 1.02922 1.03219 Alpha virt. eigenvalues -- 1.04196 1.04721 1.05549 1.06836 1.07232 Alpha virt. eigenvalues -- 1.07381 1.07776 1.08575 1.09364 1.10406 Alpha virt. eigenvalues -- 1.11496 1.12225 1.12959 1.13643 1.14188 Alpha virt. eigenvalues -- 1.15619 1.16326 1.16604 1.17714 1.18272 Alpha virt. eigenvalues -- 1.19087 1.19196 1.19671 1.20340 1.21132 Alpha virt. eigenvalues -- 1.22290 1.22963 1.23243 1.24448 1.25584 Alpha virt. eigenvalues -- 1.26078 1.26699 1.26995 1.27913 1.28448 Alpha virt. eigenvalues -- 1.28834 1.29611 1.30659 1.31133 1.31701 Alpha virt. eigenvalues -- 1.33327 1.33690 1.34335 1.35660 1.36031 Alpha virt. eigenvalues -- 1.36543 1.37603 1.38019 1.39027 1.39461 Alpha virt. eigenvalues -- 1.40052 1.40640 1.40915 1.41752 1.42928 Alpha virt. eigenvalues -- 1.42986 1.43348 1.44043 1.44468 1.45411 Alpha virt. eigenvalues -- 1.45938 1.46346 1.47208 1.47544 1.49081 Alpha virt. eigenvalues -- 1.49503 1.50161 1.50883 1.52141 1.52867 Alpha virt. eigenvalues -- 1.53567 1.54094 1.54633 1.55661 1.56601 Alpha virt. eigenvalues -- 1.56916 1.57365 1.58459 1.59717 1.60983 Alpha virt. eigenvalues -- 1.61969 1.62248 1.63255 1.64363 1.64744 Alpha virt. eigenvalues -- 1.65835 1.66171 1.67303 1.67926 1.69048 Alpha virt. eigenvalues -- 1.69752 1.70267 1.71102 1.71693 1.73390 Alpha virt. eigenvalues -- 1.74262 1.74748 1.75796 1.77259 1.77465 Alpha virt. eigenvalues -- 1.78380 1.80290 1.81513 1.82346 1.82777 Alpha virt. eigenvalues -- 1.83588 1.85084 1.86561 1.87511 1.87926 Alpha virt. eigenvalues -- 1.88677 1.89931 1.91329 1.92966 1.94169 Alpha virt. eigenvalues -- 1.95201 1.95478 1.96728 1.97172 1.98183 Alpha virt. eigenvalues -- 1.98406 1.98967 2.00406 2.01174 2.02787 Alpha virt. eigenvalues -- 2.03734 2.04823 2.05688 2.06599 2.06832 Alpha virt. eigenvalues -- 2.07677 2.08505 2.08675 2.09807 2.11033 Alpha virt. eigenvalues -- 2.11540 2.11742 2.12721 2.13452 2.14925 Alpha virt. eigenvalues -- 2.14992 2.15721 2.16435 2.17901 2.18756 Alpha virt. eigenvalues -- 2.19418 2.19879 2.20468 2.21220 2.22488 Alpha virt. eigenvalues -- 2.24185 2.24887 2.25347 2.25892 2.26631 Alpha virt. eigenvalues -- 2.27451 2.28204 2.29400 2.29589 2.30344 Alpha virt. eigenvalues -- 2.32496 2.33695 2.33865 2.34755 2.35285 Alpha virt. eigenvalues -- 2.36474 2.36623 2.37262 2.39121 2.39654 Alpha virt. eigenvalues -- 2.40779 2.42575 2.43339 2.44737 2.44981 Alpha virt. eigenvalues -- 2.46440 2.47041 2.48870 2.49998 2.51941 Alpha virt. eigenvalues -- 2.52177 2.54405 2.54861 2.55186 2.55674 Alpha virt. eigenvalues -- 2.57180 2.58533 2.59661 2.60649 2.62388 Alpha virt. eigenvalues -- 2.63223 2.63835 2.64883 2.65266 2.67376 Alpha virt. eigenvalues -- 2.67724 2.69569 2.72646 2.73193 2.74055 Alpha virt. eigenvalues -- 2.75128 2.76542 2.77341 2.79107 2.79710 Alpha virt. eigenvalues -- 2.80782 2.81347 2.82988 2.83879 2.84544 Alpha virt. eigenvalues -- 2.85211 2.86298 2.87240 2.87745 2.88084 Alpha virt. eigenvalues -- 2.88802 2.90265 2.90723 2.92137 2.93789 Alpha virt. eigenvalues -- 2.93923 2.94708 2.95398 2.96265 2.97534 Alpha virt. eigenvalues -- 2.97656 2.98695 2.99242 3.01199 3.01774 Alpha virt. eigenvalues -- 3.02994 3.03120 3.04390 3.04980 3.06021 Alpha virt. eigenvalues -- 3.06638 3.07135 3.08185 3.09486 3.09618 Alpha virt. eigenvalues -- 3.11056 3.11859 3.12498 3.13288 3.14250 Alpha virt. eigenvalues -- 3.14731 3.15170 3.15915 3.16353 3.17182 Alpha virt. eigenvalues -- 3.18294 3.19461 3.19631 3.20730 3.21021 Alpha virt. eigenvalues -- 3.21337 3.21756 3.22815 3.23250 3.23540 Alpha virt. eigenvalues -- 3.24138 3.25465 3.25758 3.26343 3.27050 Alpha virt. eigenvalues -- 3.27748 3.27998 3.28769 3.29354 3.30995 Alpha virt. eigenvalues -- 3.31721 3.32772 3.33313 3.33906 3.34153 Alpha virt. eigenvalues -- 3.35219 3.36323 3.36560 3.37220 3.38138 Alpha virt. eigenvalues -- 3.38840 3.39271 3.39874 3.40342 3.41556 Alpha virt. eigenvalues -- 3.42409 3.42897 3.43774 3.43904 3.44080 Alpha virt. eigenvalues -- 3.44769 3.45875 3.46145 3.46985 3.47126 Alpha virt. eigenvalues -- 3.47618 3.48385 3.48635 3.49828 3.50760 Alpha virt. eigenvalues -- 3.51004 3.51515 3.52239 3.53004 3.53307 Alpha virt. eigenvalues -- 3.54226 3.54691 3.54984 3.55508 3.57323 Alpha virt. eigenvalues -- 3.57801 3.58378 3.59040 3.59170 3.59557 Alpha virt. eigenvalues -- 3.60138 3.61354 3.61499 3.62566 3.63113 Alpha virt. eigenvalues -- 3.63433 3.64111 3.64431 3.66234 3.66883 Alpha virt. eigenvalues -- 3.67758 3.69234 3.69785 3.70455 3.71555 Alpha virt. eigenvalues -- 3.72052 3.73001 3.73346 3.74106 3.74958 Alpha virt. eigenvalues -- 3.75256 3.76025 3.76943 3.77442 3.77583 Alpha virt. eigenvalues -- 3.78886 3.80060 3.81367 3.81786 3.82372 Alpha virt. eigenvalues -- 3.83011 3.83612 3.84445 3.84743 3.85299 Alpha virt. eigenvalues -- 3.86200 3.88052 3.88757 3.89318 3.90260 Alpha virt. eigenvalues -- 3.91184 3.91385 3.92085 3.92639 3.92912 Alpha virt. eigenvalues -- 3.93546 3.95611 3.95840 3.97305 3.97362 Alpha virt. eigenvalues -- 3.98322 3.98748 3.99816 4.00330 4.01733 Alpha virt. eigenvalues -- 4.02110 4.02913 4.03549 4.04106 4.04538 Alpha virt. eigenvalues -- 4.05089 4.06384 4.06621 4.07826 4.08895 Alpha virt. eigenvalues -- 4.08987 4.09598 4.10749 4.11520 4.11781 Alpha virt. eigenvalues -- 4.12698 4.14222 4.14945 4.15712 4.16263 Alpha virt. eigenvalues -- 4.17327 4.17674 4.17784 4.18302 4.18772 Alpha virt. eigenvalues -- 4.19536 4.20437 4.22269 4.22770 4.22932 Alpha virt. eigenvalues -- 4.23495 4.24099 4.25180 4.26226 4.26717 Alpha virt. eigenvalues -- 4.26914 4.28730 4.29188 4.30355 4.30729 Alpha virt. eigenvalues -- 4.31358 4.31880 4.32918 4.35134 4.35765 Alpha virt. eigenvalues -- 4.35992 4.36370 4.37154 4.38627 4.38865 Alpha virt. eigenvalues -- 4.39777 4.40285 4.41317 4.42569 4.42769 Alpha virt. eigenvalues -- 4.44140 4.44722 4.45571 4.47059 4.47393 Alpha virt. eigenvalues -- 4.48211 4.49550 4.50254 4.52128 4.52400 Alpha virt. eigenvalues -- 4.53937 4.55418 4.55807 4.56681 4.57491 Alpha virt. eigenvalues -- 4.58653 4.58873 4.60630 4.61211 4.61692 Alpha virt. eigenvalues -- 4.63032 4.63590 4.64584 4.66108 4.67501 Alpha virt. eigenvalues -- 4.67977 4.68648 4.69616 4.70657 4.71824 Alpha virt. eigenvalues -- 4.72701 4.74939 4.75765 4.77645 4.78070 Alpha virt. eigenvalues -- 4.79726 4.81116 4.82820 4.82952 4.84666 Alpha virt. eigenvalues -- 4.84804 4.86505 4.88160 4.88908 4.91462 Alpha virt. eigenvalues -- 4.91858 4.92152 4.93109 4.93583 4.94552 Alpha virt. eigenvalues -- 4.95986 4.97405 4.98752 4.99036 5.00462 Alpha virt. eigenvalues -- 5.01604 5.02148 5.03074 5.03916 5.04420 Alpha virt. eigenvalues -- 5.05501 5.05983 5.06859 5.06990 5.08233 Alpha virt. eigenvalues -- 5.09420 5.10028 5.10803 5.11206 5.13284 Alpha virt. eigenvalues -- 5.14752 5.15300 5.16136 5.16566 5.16759 Alpha virt. eigenvalues -- 5.18074 5.19049 5.20226 5.20630 5.22557 Alpha virt. eigenvalues -- 5.23854 5.25055 5.25777 5.26719 5.28384 Alpha virt. eigenvalues -- 5.28712 5.29521 5.30392 5.31253 5.31831 Alpha virt. eigenvalues -- 5.32382 5.35145 5.35488 5.36323 5.37733 Alpha virt. eigenvalues -- 5.39792 5.40847 5.41769 5.42790 5.44161 Alpha virt. eigenvalues -- 5.45482 5.47085 5.48896 5.49902 5.52012 Alpha virt. eigenvalues -- 5.53695 5.55323 5.57597 5.58903 5.59359 Alpha virt. eigenvalues -- 5.61161 5.61911 5.63184 5.65457 5.65618 Alpha virt. eigenvalues -- 5.66516 5.67257 5.69075 5.69849 5.71271 Alpha virt. eigenvalues -- 5.71610 5.72716 5.72872 5.74767 5.75987 Alpha virt. eigenvalues -- 5.76914 5.78462 5.79227 5.80244 5.81367 Alpha virt. eigenvalues -- 5.82313 5.83231 5.84315 5.85304 5.86305 Alpha virt. eigenvalues -- 5.87307 5.88847 5.91024 5.91560 5.92946 Alpha virt. eigenvalues -- 5.95422 5.96808 5.98940 5.99985 6.01543 Alpha virt. eigenvalues -- 6.03542 6.04338 6.05141 6.06743 6.08466 Alpha virt. eigenvalues -- 6.09671 6.10219 6.11756 6.13171 6.15389 Alpha virt. eigenvalues -- 6.16372 6.19972 6.20807 6.23480 6.27698 Alpha virt. eigenvalues -- 6.30031 6.36243 6.43146 6.44008 6.45083 Alpha virt. eigenvalues -- 6.52097 6.57050 6.59018 6.61534 6.62254 Alpha virt. eigenvalues -- 6.63470 6.64201 6.65711 6.66017 6.68187 Alpha virt. eigenvalues -- 6.73045 6.76597 6.76851 6.78453 6.79498 Alpha virt. eigenvalues -- 6.80768 6.81400 6.82841 6.83018 6.83642 Alpha virt. eigenvalues -- 6.84397 6.85770 6.86037 6.86499 6.86883 Alpha virt. eigenvalues -- 6.88522 6.89104 6.89885 6.90142 6.93116 Alpha virt. eigenvalues -- 6.96203 6.98563 6.99304 7.00614 7.03093 Alpha virt. eigenvalues -- 7.05448 7.06270 7.07925 7.09273 7.10692 Alpha virt. eigenvalues -- 7.14833 7.16547 7.16722 7.18088 7.19977 Alpha virt. eigenvalues -- 7.22219 7.22859 7.27343 7.43762 7.46487 Alpha virt. 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-0.000005 0.002142 -0.006490 -0.074453 0.000089 13 N 0.004955 -0.000284 -0.000436 0.002384 -0.000073 -0.006532 14 N -0.000080 -0.000000 0.000012 -0.000505 0.000610 -0.000030 15 O 0.003153 -0.022591 -0.001592 -0.000127 0.000301 0.000242 16 O -0.000405 -0.000872 -0.016976 0.002200 0.014492 0.004946 17 O 0.000035 -0.000007 -0.000134 0.000030 0.000176 0.003441 18 O -0.036824 0.004471 0.000030 0.000034 0.000006 0.021857 19 O 0.024621 0.001104 0.008235 0.017578 -0.000047 -0.000030 20 O 0.000025 -0.000004 0.030256 0.004727 -0.058908 0.000018 21 O -0.000076 0.000046 0.000140 -0.000269 0.021478 -0.027502 22 O 0.000099 0.013526 -0.000143 -0.000043 0.000000 -0.000001 23 H -0.000186 0.001297 -0.000249 -0.000051 -0.000011 0.000006 24 H -0.000031 0.000558 0.004364 -0.000042 -0.000012 0.000001 25 H 0.534878 -0.000393 -0.000473 0.002567 0.000018 0.000728 26 H -0.000393 0.561325 -0.000130 -0.000324 0.000021 -0.000027 27 H -0.000473 -0.000130 0.573284 0.004339 -0.000287 0.000120 28 H 0.002567 -0.000324 0.004339 0.550813 0.008568 -0.000212 29 H 0.000018 0.000021 -0.000287 0.008568 0.571540 0.000252 30 H 0.000728 -0.000027 0.000120 -0.000212 0.000252 0.504793 31 H -0.000001 0.000000 0.000001 -0.000008 0.000029 -0.000002 32 H -0.008291 0.003119 -0.000010 -0.000111 0.000001 -0.001134 33 H 0.000040 0.003448 -0.000527 -0.001218 0.000010 0.000001 34 H 0.000000 0.000000 -0.001786 -0.001139 -0.009052 0.000000 35 H 0.000026 0.000001 0.000011 0.000060 0.001069 -0.003446 36 H 0.000009 0.001759 0.000038 -0.000010 -0.000000 -0.000001 37 H -0.000007 -0.000111 -0.000137 -0.000009 -0.000107 -0.000622 38 H -0.001222 -0.000122 0.000004 0.000350 0.000097 0.002297 39 H 0.000010 0.000000 -0.000139 -0.000153 -0.004517 -0.000002 31 32 33 34 35 36 1 C -0.078110 0.000171 -0.000001 -0.000183 -0.001609 0.000000 2 C 0.000023 -0.000983 -0.000067 -0.000035 -0.012407 -0.000614 3 C -0.000000 -0.000046 -0.018451 -0.000004 0.000003 -0.048779 4 C 0.001147 0.005386 -0.000395 -0.002364 -0.003491 -0.000077 5 C -0.000031 -0.054877 -0.004488 0.000091 -0.001453 0.000702 6 C -0.000007 0.017661 0.016908 0.000004 0.000922 0.006457 7 C 0.000002 -0.001122 -0.069987 -0.000062 -0.000287 0.009019 8 C -0.000047 -0.000581 0.017852 0.004115 0.000484 0.000990 9 C -0.000283 0.000719 -0.001333 0.019500 0.006221 0.000121 10 C -0.001344 0.000027 -0.000001 -0.059856 -0.005005 0.000001 11 C 0.000095 0.003278 -0.000045 0.000088 -0.008635 0.000044 12 N -0.024935 0.000001 -0.000003 0.009176 0.000956 0.000000 13 N 0.013563 0.001876 -0.000001 -0.000020 0.000276 0.000000 14 N 0.393318 0.000003 -0.000000 0.000042 0.000100 0.000000 15 O 0.000000 -0.000110 -0.000099 -0.000000 0.000830 0.000268 16 O 0.000000 0.000019 -0.000442 -0.000070 0.000644 0.000040 17 O -0.000000 -0.000005 -0.000001 0.000000 0.012674 -0.000000 18 O -0.000003 0.339250 -0.000022 -0.000000 0.000035 -0.000014 19 O -0.000000 0.000066 0.342550 0.000005 -0.000000 0.000219 20 O -0.000073 -0.000000 -0.000008 0.334871 -0.000017 0.000000 21 O -0.000105 -0.000002 0.000000 0.000040 0.314593 -0.000000 22 O -0.000000 -0.000010 0.035062 0.000000 -0.000000 0.327897 23 H -0.000000 -0.000002 0.001788 0.000000 -0.000008 -0.011161 24 H -0.000000 -0.000001 -0.000769 0.000002 0.000000 0.007622 25 H -0.000001 -0.008291 0.000040 0.000000 0.000026 0.000009 26 H 0.000000 0.003119 0.003448 0.000000 0.000001 0.001759 27 H 0.000001 -0.000010 -0.000527 -0.001786 0.000011 0.000038 28 H -0.000008 -0.000111 -0.001218 -0.001139 0.000060 -0.000010 29 H 0.000029 0.000001 0.000010 -0.009052 0.001069 -0.000000 30 H -0.000002 -0.001134 0.000001 0.000000 -0.003446 -0.000001 31 H 0.560802 0.000000 -0.000000 0.000011 -0.000007 -0.000000 32 H 0.000000 0.503272 0.000014 0.000000 -0.000003 -0.000003 33 H -0.000000 0.000014 0.483797 0.000001 0.000000 -0.002577 34 H 0.000011 0.000000 0.000001 0.504469 -0.000003 -0.000000 35 H -0.000007 -0.000003 0.000000 -0.000003 0.524658 -0.000000 36 H -0.000000 -0.000003 -0.002577 -0.000000 -0.000000 0.501828 37 H -0.000000 -0.000002 -0.000001 0.000000 -0.000967 0.000003 38 H -0.001364 -0.001070 0.000000 -0.000008 0.000024 0.000000 39 H 0.006592 0.000000 0.000000 0.002119 -0.000004 -0.000000 37 38 39 1 C 0.000006 -0.028572 -0.038788 2 C -0.023293 0.001027 -0.000110 3 C -0.000269 -0.000010 -0.000002 4 C -0.000689 -0.060440 0.001022 5 C 0.001138 0.007747 -0.000093 6 C -0.003895 0.001720 0.000088 7 C 0.000525 -0.000898 -0.000017 8 C -0.002079 -0.000793 -0.000807 9 C 0.000362 0.010838 0.006166 10 C 0.000114 0.002805 -0.027936 11 C 0.004545 -0.008715 0.000361 12 N -0.000004 0.009344 0.370079 13 N 0.000037 0.367886 0.005723 14 N -0.000000 0.007980 -0.002254 15 O -0.000439 -0.000119 -0.000000 16 O -0.000431 0.000045 0.000050 17 O 0.333862 0.000004 -0.000000 18 O 0.000007 0.019484 -0.000000 19 O -0.000000 0.000018 0.000001 20 O -0.000001 0.000017 0.007211 21 O -0.001166 0.000020 0.000135 22 O 0.000007 -0.000000 0.000000 23 H 0.001065 0.000000 -0.000000 24 H -0.000006 -0.000000 0.000000 25 H -0.000007 -0.001222 0.000010 26 H -0.000111 -0.000122 0.000000 27 H -0.000137 0.000004 -0.000139 28 H -0.000009 0.000350 -0.000153 29 H -0.000107 0.000097 -0.004517 30 H -0.000622 0.002297 -0.000002 31 H -0.000000 -0.001364 0.006592 32 H -0.000002 -0.001070 0.000000 33 H -0.000001 0.000000 0.000000 34 H 0.000000 -0.000008 0.002119 35 H -0.000967 0.000024 -0.000004 36 H 0.000003 0.000000 -0.000000 37 H 0.483258 0.000000 -0.000000 38 H 0.000000 0.543741 -0.000514 39 H -0.000000 -0.000514 0.556593 Mulliken charges: 1 1 C 0.169456 2 C 0.313953 3 C -0.009898 4 C 0.562412 5 C -0.077870 6 C 0.278901 7 C 0.031548 8 C 0.269920 9 C -0.076582 10 C -0.033271 11 C -0.073004 12 N -0.139857 13 N -0.243978 14 N -0.474243 15 O -0.364787 16 O -0.377996 17 O -0.324012 18 O -0.366725 19 O -0.382995 20 O -0.341903 21 O -0.343988 22 O -0.386844 23 H 0.106872 24 H 0.094156 25 H 0.103062 26 H 0.113960 27 H 0.113763 28 H 0.075212 29 H 0.106563 30 H 0.118075 31 H 0.130734 32 H 0.193499 33 H 0.198962 34 H 0.200048 35 H 0.173755 36 H 0.206216 37 H 0.209306 38 H 0.128397 39 H 0.119185 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.169456 2 C 0.313953 3 C 0.191130 4 C 0.562412 5 C 0.025192 6 C 0.392861 7 C 0.031548 8 C 0.383683 9 C -0.001370 10 C 0.073292 11 C 0.045071 12 N -0.020672 13 N -0.115581 14 N -0.343509 15 O -0.364787 16 O -0.377996 17 O -0.114706 18 O -0.173226 19 O -0.184032 20 O -0.141855 21 O -0.170234 22 O -0.180629 Electronic spatial extent (au): = 5163.9810 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.2058 Y= 0.4950 Z= 2.9771 Tot= 6.9007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.0780 YY= -133.0766 ZZ= -112.0916 XY= -15.8057 XZ= -19.8948 YZ= 8.3628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3292 YY= -7.3279 ZZ= 13.6571 XY= -15.8057 XZ= -19.8948 YZ= 8.3628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 103.1837 YYY= -2.5406 ZZZ= 5.0770 XYY= -7.4196 XXY= 23.3707 XXZ= 69.4608 XZZ= 40.7784 YZZ= -12.5030 YYZ= 29.7133 XYZ= -4.2880 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3835.1773 YYYY= -1558.3141 ZZZZ= -983.1704 XXXY= -417.7355 XXXZ= -332.0314 YYYX= 1.9546 YYYZ= 58.2596 ZZZX= -117.0869 ZZZY= 39.4841 XXYY= -865.5139 XXZZ= -791.1767 YYZZ= -342.9574 XXYZ= 23.1222 YYXZ= -65.8300 ZZXY= -66.0119 N-N= 2.256242367986D+03 E-N=-7.316699641001D+03 KE= 1.190395547642D+03 AllDun F.D. properties on file 20721 Mask= 2 NFrqRd= 1 NDeriv= 1 ND12= 1 LenFil= 12: Frequencies= 0.077357 Property number 2 -- FD Optical Rotation Tensor frequency 1 0.077357: 1 2 3 1 -0.142853D+01 0.176804D+02 -0.953814D+01 2 -0.134308D+02 -0.305353D+02 0.119059D+02 3 0.192682D+02 -0.284759D+02 0.333562D+02 1\1\GINC-CX1-136-16-3\SP\RwB97XD\def2TZVPP\C11H17N3O8\RZEPA\13-Nov-201 9\0\\# polar(optrot) CPHF=RdFreq wb97xd scrf=(cpcm,solvent=water) def2 tzvpp\\TETXHB\\0,1\C,0,3.186247,0.129402,0.695263\C,0,-0.730005,-1.280 93,-1.172672\C,0,-3.295068,0.928698,-0.34385\C,0,0.787798,-0.425474,0. 581172\C,0,-0.330236,-0.703819,1.599061\C,0,-1.682184,-0.623395,0.8770 67\C,0,-1.924519,0.795518,0.323941\C,0,-0.789629,1.030939,-0.681409\C, 0,0.555714,0.987275,0.03521\C,0,1.70665,1.48407,-0.820368\C,0,0.646933 ,-1.483026,-0.531303\N,0,2.959967,1.183982,-0.159295\N,0,2.068817,-0.4 62733,1.233299\N,0,4.343732,-0.27969,1.073129\O,0,-1.726303,-1.540162, -0.213224\O,0,-0.86985,0.01931,-1.687043\O,0,-0.87465,-2.161653,-2.204 85\O,0,-0.110266,-1.977748,2.167669\O,0,-1.82715,1.758355,1.347927\O,0 ,1.556314,2.880426,-0.95216\O,0,1.687592,-1.348933,-1.460948\O,0,-4.31 6515,0.984264,0.638171\H,0,-3.466298,0.123059,-1.055137\H,0,-3.3254,1. 879305,-0.877317\H,0,-0.292316,0.070206,2.365957\H,0,-2.476729,-0.9231 83,1.560516\H,0,-0.918368,1.982755,-1.192691\H,0,0.501545,1.667773,0.8 85862\H,0,1.679227,1.022493,-1.808667\H,0,0.654377,-2.47682,-0.077893\ H,0,5.079994,0.281469,0.66187\H,0,-0.521384,-2.010839,3.03047\H,0,-2.7 03271,1.823886,1.741454\H,0,1.912841,3.156977,-1.79541\H,0,1.540415,-1 .98062,-2.166397\H,0,-4.603319,0.096445,0.850281\H,0,-1.666882,-1.9305 59,-2.697033\H,0,2.276502,-1.30142,1.749802\H,0,3.777866,1.481733,-0.6 62596\\Version=ES64L-G16RevA.03\State=1-A\HF=-1195.6113919\RMSD=3.837e -09\Dipole=-2.4415568,0.194733,-1.1712762\Quadrupole=-4.7056293,-5.448 0785,10.1537078,11.7511562,-14.7912912,-6.2175461\PG=C01 [X(C11H17N3O8 )]\\@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 1 days 18 hours 59 minutes 42.0 seconds. Elapsed time: 0 days 2 hours 41 minutes 26.2 seconds. File lengths (MBytes): RWF= 880 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 16 at Wed Nov 13 01:34:24 2019.