Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/56292/Gau-9387.inp -scrdir=/home/scan-user-1/run/56292/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 9388. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 28-Feb-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.781951.cx1b/rwf ---------------------------------------------------------------------- # nmr=giao mpw1pw91/6-31g(d,p) scrf=(cpcm,solvent=chloroform) geom=con nectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,72=7,74=-7/1,2,8,3; 4//1; 5/5=2,38=5,53=7/2; 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; --------- Isomer C' --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.06379 0.88187 0.66207 C -2.01873 -0.61031 0.96754 C -1.49528 -1.53393 -0.15085 C 0.05518 -1.5118 -0.22689 C 0.76065 -0.25299 0.26863 C 0.36713 1.07337 -0.39948 C -0.95596 1.69476 0.02269 C 2.28743 -0.31715 0.09708 C 2.78345 1.04991 -0.35393 C 1.58629 1.97466 -0.1395 C -2.11069 -1.1388 -1.49851 C -1.93067 -2.97057 0.16759 C -1.28298 1.87858 1.48097 C -1.40833 2.80502 -0.90583 C 3.11869 -1.27412 0.82725 O 2.85922 -1.44985 -0.56585 H -3.05288 1.22049 0.36204 H -1.44251 -0.80137 1.8802 H -3.04381 -0.91798 1.20566 H 0.44478 -2.35238 0.35948 H 0.36635 -1.70933 -1.25828 H 0.58185 -0.14668 1.34656 H 0.31507 0.89107 -1.484 H 3.68616 1.36997 0.17144 H 3.02842 0.98374 -1.41932 H 1.61539 2.85693 -0.78297 H 1.55272 2.32561 0.8985 H -1.81555 -1.8497 -2.27659 H -3.20452 -1.14056 -1.4425 H -1.79614 -0.14286 -1.81669 H -3.02028 -3.07015 0.1347 H -1.50794 -3.67646 -0.55455 H -1.5943 -3.2726 1.16497 H -1.75857 2.80514 1.78758 H -0.59764 1.47129 2.21927 H -1.55199 2.43259 -1.92601 H -2.35499 3.23798 -0.57202 H -0.67309 3.6146 -0.94883 H 4.14475 -1.01389 1.08196 H 2.65062 -2.00749 1.48316 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063787 0.881866 0.662072 2 6 0 -2.018731 -0.610311 0.967537 3 6 0 -1.495281 -1.533929 -0.150848 4 6 0 0.055183 -1.511802 -0.226886 5 6 0 0.760650 -0.252992 0.268626 6 6 0 0.367132 1.073369 -0.399477 7 6 0 -0.955958 1.694760 0.022688 8 6 0 2.287427 -0.317153 0.097084 9 6 0 2.783445 1.049908 -0.353930 10 6 0 1.586292 1.974663 -0.139496 11 6 0 -2.110691 -1.138803 -1.498508 12 6 0 -1.930673 -2.970573 0.167593 13 6 0 -1.282976 1.878576 1.480967 14 6 0 -1.408331 2.805016 -0.905828 15 6 0 3.118685 -1.274123 0.827250 16 8 0 2.859224 -1.449846 -0.565854 17 1 0 -3.052875 1.220488 0.362044 18 1 0 -1.442507 -0.801368 1.880204 19 1 0 -3.043815 -0.917976 1.205657 20 1 0 0.444780 -2.352384 0.359483 21 1 0 0.366351 -1.709327 -1.258283 22 1 0 0.581851 -0.146681 1.346563 23 1 0 0.315072 0.891071 -1.484003 24 1 0 3.686156 1.369967 0.171440 25 1 0 3.028421 0.983738 -1.419319 26 1 0 1.615388 2.856930 -0.782967 27 1 0 1.552719 2.325613 0.898500 28 1 0 -1.815548 -1.849704 -2.276589 29 1 0 -3.204524 -1.140563 -1.442503 30 1 0 -1.796138 -0.142861 -1.816688 31 1 0 -3.020280 -3.070151 0.134697 32 1 0 -1.507943 -3.676463 -0.554550 33 1 0 -1.594297 -3.272597 1.164971 34 1 0 -1.758568 2.805140 1.787582 35 1 0 -0.597642 1.471287 2.219272 36 1 0 -1.551990 2.432592 -1.926010 37 1 0 -2.354994 3.237977 -0.572017 38 1 0 -0.673090 3.614599 -0.948827 39 1 0 4.144754 -1.013892 1.081955 40 1 0 2.650623 -2.007492 1.483164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523788 0.000000 3 C 2.611533 1.542030 0.000000 4 C 3.318121 2.557431 1.552485 0.000000 5 C 3.069226 2.888098 2.627924 1.525719 0.000000 6 C 2.659497 3.224259 3.213783 2.609638 1.536376 7 C 1.515551 2.708427 3.278020 3.371459 2.607866 8 C 4.548618 4.403025 3.981318 2.552461 1.537723 9 C 4.955417 5.250095 5.002495 3.744584 2.485322 10 C 3.893558 4.572068 4.669736 3.808854 2.410538 11 C 2.958616 2.523715 1.533311 2.539126 3.485975 12 C 3.886324 2.493692 1.534574 2.495446 3.826052 13 C 1.507875 2.645658 3.788546 4.025183 3.192140 14 C 2.566406 3.942910 4.404997 4.608444 3.928770 15 C 5.615478 5.182024 4.723649 3.248498 2.629657 16 O 5.583970 5.181752 4.375044 2.825134 2.555940 17 H 1.087647 2.188127 3.205615 4.179985 4.089357 18 H 2.168666 1.096129 2.159769 2.680974 2.784206 19 H 2.120229 1.096429 2.148828 3.465342 3.974190 20 H 4.104247 3.077894 2.166597 1.096445 2.124965 21 H 4.038269 3.442488 2.173212 1.095272 2.146587 22 H 2.919904 2.668640 2.912246 2.148645 1.097825 23 H 3.203856 3.702814 3.306857 2.724277 2.139890 24 H 5.791443 6.091060 5.948426 4.652657 3.346943 25 H 5.502104 5.806188 5.330248 4.060759 3.085684 26 H 4.418749 5.319102 5.418070 4.672182 3.392350 27 H 3.901207 4.623816 5.028668 4.270230 2.770076 28 H 4.019804 3.478754 2.172800 2.795549 3.957828 29 H 3.133805 2.737803 2.178215 3.498747 4.408894 30 H 2.695543 2.831954 2.191029 2.798010 3.301186 31 H 4.100176 2.783440 2.183377 3.466651 4.716964 32 H 4.750526 3.461061 2.180272 2.690071 4.188590 33 H 4.211044 2.703126 2.182693 2.785399 3.932839 34 H 2.249203 3.522139 4.759659 5.097427 4.243331 35 H 2.218529 2.814140 3.931227 3.912632 2.936514 36 H 3.060205 4.224893 4.345999 4.585659 4.168584 37 H 2.675638 4.158440 4.866988 5.337459 4.754028 38 H 3.463649 4.830431 5.274477 5.227960 4.300705 39 H 6.505089 6.177744 5.796571 4.322681 3.562672 40 H 5.590013 4.901107 4.481381 3.147426 2.850504 6 7 8 9 10 6 C 0.000000 7 C 1.521485 0.000000 8 C 2.422325 3.817444 0.000000 9 C 2.416856 3.813241 1.522598 0.000000 10 C 1.538269 2.562749 2.408315 1.527851 0.000000 11 C 3.498740 3.417093 4.750207 5.482069 5.020784 12 C 4.685610 4.768270 4.983771 6.217649 6.076076 13 C 2.628171 1.505758 4.414084 4.537545 3.296639 14 C 2.531257 1.516394 4.940891 4.577770 3.200706 15 C 3.819244 5.105321 1.462848 2.628439 3.719871 16 O 3.550326 4.979010 1.431584 2.509865 3.678233 17 H 3.506851 2.176501 5.563575 5.882546 4.726753 18 H 3.462135 3.149246 4.162498 5.126134 4.578117 19 H 4.263387 3.547528 5.478327 6.345222 5.622694 20 H 3.509677 4.295913 2.757964 4.189738 4.502817 21 H 2.912206 3.870038 2.732344 3.778039 4.038777 22 H 2.140860 2.740147 2.121143 3.028286 2.778016 23 H 1.100972 2.128744 2.801754 2.719404 2.144265 24 H 3.380804 4.655839 2.192794 1.092400 2.207208 25 H 2.851416 4.296535 2.130931 1.095192 2.167860 26 H 2.210497 2.934542 3.361685 2.194028 1.092381 27 H 2.158350 2.731022 2.857670 2.170413 1.096234 28 H 4.102682 4.311472 4.981711 5.766724 5.546662 29 H 4.329680 3.904086 5.762799 6.468302 5.861261 30 H 2.857873 2.732409 4.513137 4.953276 4.328708 31 H 5.378537 5.194069 5.979312 7.134204 6.837093 32 H 5.108900 5.430279 5.110227 6.387084 6.456143 33 H 5.018179 5.136820 4.994278 6.336855 6.273079 34 H 3.507258 2.234273 5.382989 5.319473 3.948596 35 H 2.819038 2.236808 4.003227 4.269740 3.253727 36 H 2.803715 2.167273 5.137619 4.814483 3.640075 37 H 3.482136 2.166217 5.885467 5.589165 4.161343 38 H 2.800303 2.170170 5.031626 4.345017 2.906753 39 H 4.563083 5.871636 2.214741 2.859056 4.119361 40 H 4.272046 5.370948 2.215937 3.569349 4.429829 11 12 13 14 15 11 C 0.000000 12 C 2.482676 0.000000 13 C 4.320528 5.065443 0.000000 14 C 4.049480 5.897669 2.563356 0.000000 15 C 5.724844 5.367411 5.453575 6.335362 0.000000 16 O 5.066226 5.078747 5.694356 6.035848 1.427914 17 H 3.148908 4.343057 2.194906 2.612040 6.672904 18 H 3.460640 2.806562 2.714211 4.557318 4.704964 19 H 2.869145 2.555351 3.316180 4.581904 6.184371 20 H 3.384574 2.462063 4.705729 5.624394 2.920825 21 H 2.553222 2.983317 4.805915 4.863436 3.480545 22 H 4.040856 3.959433 2.756322 4.212672 2.824241 23 H 3.163056 4.762713 3.509982 2.639619 4.229681 24 H 6.533459 7.098526 5.163896 5.401266 2.782683 25 H 5.560748 6.538156 5.272622 4.823432 3.186402 26 H 5.510131 6.887518 3.805665 3.026659 4.681698 27 H 5.582867 6.381053 2.929211 3.500463 3.926248 28 H 1.094486 2.691399 5.320050 4.869418 5.857625 29 H 1.095267 2.750280 4.621063 4.368286 6.719568 30 H 1.091825 3.457083 3.901804 3.109669 5.694352 31 H 2.687902 1.094642 5.414847 6.180506 6.433680 32 H 2.773820 1.094747 5.920507 6.491755 5.393171 33 H 3.451646 1.095048 5.170238 6.423408 5.130317 34 H 5.145587 6.001070 1.085689 2.716086 6.430414 35 H 4.787878 5.071142 1.086582 3.493179 4.825566 36 H 3.640023 5.806958 3.462195 1.095495 6.567753 37 H 4.480432 6.266830 2.685505 1.093186 7.230364 38 H 4.996366 6.796499 3.047890 1.094465 6.436739 39 H 6.767938 6.447904 6.163265 7.026528 1.088766 40 H 5.684637 4.862769 5.529442 6.733693 1.089557 16 17 18 19 20 16 O 0.000000 17 H 6.553212 0.000000 18 H 4.990853 2.997665 0.000000 19 H 6.186033 2.298868 1.741493 0.000000 20 H 2.738679 4.999901 2.877515 3.865725 0.000000 21 H 2.600232 4.785434 3.734496 4.280943 1.742653 22 H 3.246845 4.006203 2.193493 3.709475 2.420380 23 H 3.577094 3.854799 4.155878 4.667874 3.732997 24 H 3.029648 6.743383 5.825612 7.183091 4.939410 25 H 2.584446 6.341251 5.836322 6.883245 4.579197 26 H 4.488049 5.077566 5.461350 6.317651 5.460079 27 H 4.255042 4.766611 4.439947 5.634123 4.837533 28 H 4.993996 4.233136 4.303150 3.808253 3.508653 29 H 6.134591 2.975559 3.776260 2.662353 4.246538 30 H 4.994516 2.860941 3.771697 3.360368 3.826150 31 H 6.138789 4.296782 3.268568 2.404031 3.545752 32 H 4.902050 5.216041 3.768087 3.614759 2.530172 33 H 5.113905 4.791655 2.577125 2.765321 2.377696 34 H 6.705786 2.493694 3.621515 3.981468 5.787423 35 H 5.314120 3.088748 2.448208 3.566477 4.377890 36 H 6.031762 2.992832 4.995773 4.822778 5.666265 37 H 7.011690 2.330187 4.812726 4.572368 6.321279 38 H 6.186478 3.621260 5.300583 5.550349 6.210169 39 H 2.134928 7.570772 5.647996 7.190273 4.000417 40 H 2.133766 6.648808 4.285568 5.804367 2.499471 21 22 23 24 25 21 H 0.000000 22 H 3.045246 0.000000 23 H 2.610680 3.026583 0.000000 24 H 4.748396 3.649362 3.786032 0.000000 25 H 3.790138 3.861820 2.715701 1.764172 0.000000 26 H 4.757806 3.824235 2.459039 2.722137 2.431143 27 H 4.726513 2.693619 3.044011 2.448148 3.057877 28 H 2.411915 4.666373 3.560840 6.828461 5.676913 29 H 3.620577 4.806592 4.064088 7.509264 6.585043 30 H 2.728001 3.957399 2.374216 6.024687 4.970261 31 H 3.906598 4.794856 5.425499 8.043151 7.445520 32 H 2.806749 4.521154 5.004961 7.278199 6.560785 33 H 3.487135 3.813128 5.291397 7.100964 6.794444 34 H 5.845767 3.792797 4.320522 5.858042 6.042928 35 H 4.810299 2.184181 3.857971 4.749190 5.159979 36 H 4.613175 4.681417 2.461215 5.741658 4.830743 37 H 5.687926 4.874620 3.670005 6.366921 5.897514 38 H 5.433267 4.581585 2.946266 5.029552 4.565520 39 H 4.498519 3.676459 4.987934 2.592708 3.390147 40 H 3.580828 2.785874 4.760309 3.768312 4.185044 26 27 28 29 30 26 H 0.000000 27 H 1.764527 0.000000 28 H 6.012872 6.233754 0.000000 29 H 6.296546 6.334511 1.768569 0.000000 30 H 4.658952 4.967943 1.767823 1.766062 0.000000 31 H 7.580357 7.114069 2.958914 2.498963 3.724977 32 H 7.245177 6.892309 2.529246 3.177678 3.763295 33 H 7.188021 6.427649 3.730672 3.733272 4.327387 34 H 4.241932 3.461941 6.179669 5.300265 4.656488 35 H 3.978812 2.664276 5.720581 5.198672 4.508973 36 H 3.393950 4.198633 4.304698 3.966369 2.589308 37 H 3.994200 4.273763 5.392686 4.544344 3.645764 38 H 2.416341 3.166753 5.738185 5.409569 4.016581 39 H 4.985869 4.231382 6.892286 7.771797 6.667460 40 H 5.465315 4.508106 5.840148 6.602563 5.842906 31 32 33 34 35 31 H 0.000000 32 H 1.769135 0.000000 33 H 1.770841 1.768422 0.000000 34 H 6.232414 6.896345 6.111752 0.000000 35 H 5.553313 5.917944 4.960777 1.820239 0.000000 36 H 6.056614 6.261262 6.488847 3.737945 4.360992 37 H 6.382361 6.966153 6.781103 2.471999 3.741761 38 H 7.167232 7.349287 7.262936 3.053100 3.825746 39 H 7.514201 6.459134 6.168091 7.066267 5.473566 40 H 5.925095 4.922541 4.440843 6.534146 4.816117 36 37 38 39 40 36 H 0.000000 37 H 1.768264 0.000000 38 H 1.767623 1.764265 0.000000 39 H 7.306093 7.941079 6.982738 0.000000 40 H 6.999912 7.536240 6.969186 1.838651 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 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 -2.063787 0.881866 0.662072 2 6 0 -2.018731 -0.610311 0.967537 3 6 0 -1.495281 -1.533929 -0.150848 4 6 0 0.055183 -1.511802 -0.226886 5 6 0 0.760650 -0.252992 0.268626 6 6 0 0.367132 1.073369 -0.399477 7 6 0 -0.955958 1.694760 0.022688 8 6 0 2.287427 -0.317153 0.097084 9 6 0 2.783445 1.049908 -0.353930 10 6 0 1.586292 1.974663 -0.139496 11 6 0 -2.110691 -1.138803 -1.498508 12 6 0 -1.930673 -2.970573 0.167593 13 6 0 -1.282976 1.878576 1.480967 14 6 0 -1.408331 2.805016 -0.905828 15 6 0 3.118685 -1.274123 0.827250 16 8 0 2.859224 -1.449846 -0.565854 17 1 0 -3.052875 1.220488 0.362044 18 1 0 -1.442507 -0.801368 1.880204 19 1 0 -3.043815 -0.917976 1.205657 20 1 0 0.444780 -2.352384 0.359483 21 1 0 0.366351 -1.709327 -1.258283 22 1 0 0.581851 -0.146681 1.346563 23 1 0 0.315072 0.891071 -1.484003 24 1 0 3.686156 1.369967 0.171440 25 1 0 3.028421 0.983738 -1.419319 26 1 0 1.615388 2.856930 -0.782967 27 1 0 1.552719 2.325613 0.898500 28 1 0 -1.815548 -1.849704 -2.276589 29 1 0 -3.204524 -1.140563 -1.442503 30 1 0 -1.796138 -0.142861 -1.816688 31 1 0 -3.020280 -3.070151 0.134697 32 1 0 -1.507943 -3.676463 -0.554550 33 1 0 -1.594297 -3.272597 1.164971 34 1 0 -1.758568 2.805140 1.787582 35 1 0 -0.597642 1.471287 2.219272 36 1 0 -1.551990 2.432592 -1.926010 37 1 0 -2.354994 3.237977 -0.572017 38 1 0 -0.673090 3.614599 -0.948827 39 1 0 4.144754 -1.013893 1.081955 40 1 0 2.650623 -2.007492 1.483164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6784912 0.5152101 0.3505072 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1232.9396335346 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Harris functional with IExCor= 908 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.00854 SCF Done: E(RmPW1PW91) = -661.112938319 A.U. after 11 cycles Convg = 0.8910D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 360 NBasis= 360 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 360 NOA= 61 NOB= 61 NVA= 299 NVB= 299 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 10101102 FMFlg1= 0 NFxFlg= 40000000 DoJE=F BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 6100 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 7 NGrid= 2321. Symmetry not used in FoFCou. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 6.08D-13 3.33D-08 XBig12= 3.04D+01 7.62D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.08D-13 3.33D-08 XBig12= 3.43D-02 2.54D-02. 3 vectors produced by pass 2 Test12= 6.08D-13 3.33D-08 XBig12= 8.17D-05 2.56D-03. 3 vectors produced by pass 3 Test12= 6.08D-13 3.33D-08 XBig12= 3.70D-07 1.58D-04. 3 vectors produced by pass 4 Test12= 6.08D-13 3.33D-08 XBig12= 9.47D-10 5.02D-06. 3 vectors produced by pass 5 Test12= 6.08D-13 3.33D-08 XBig12= 2.04D-12 2.52D-07. Inverted reduced A of dimension 18 with in-core refinement. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 171.5796 Anisotropy = 49.0982 XX= 168.0036 YX= -27.5868 ZX= -0.4196 XY= -20.7033 YY= 182.2411 ZY= -12.6617 XZ= -10.3875 YZ= -25.1604 ZZ= 164.4941 Eigenvalues: 139.2575 171.1695 204.3117 2 C Isotropic = 156.7654 Anisotropy = 33.2899 XX= 138.9869 YX= -3.8494 ZX= -3.9706 XY= 1.5985 YY= 175.1591 ZY= 8.3653 XZ= -5.7462 YZ= 9.6602 ZZ= 156.1501 Eigenvalues: 137.6634 153.6741 178.9587 3 C Isotropic = 164.3445 Anisotropy = 4.6635 XX= 163.9980 YX= -1.8906 ZX= -0.5999 XY= 2.6790 YY= 166.9160 ZY= 3.1310 XZ= -1.0028 YZ= 0.2367 ZZ= 162.1195 Eigenvalues: 161.2984 164.2816 167.4535 4 C Isotropic = 156.0462 Anisotropy = 33.4282 XX= 177.5312 YX= 3.4345 ZX= -5.0007 XY= 1.6547 YY= 149.1208 ZY= 2.9464 XZ= -4.4463 YZ= -0.4531 ZZ= 141.4867 Eigenvalues: 140.5871 149.2198 178.3317 5 C Isotropic = 156.2642 Anisotropy = 23.4773 XX= 171.1628 YX= -2.7950 ZX= 0.9926 XY= 5.2669 YY= 162.0806 ZY= -2.6455 XZ= -8.9700 YZ= -6.0727 ZZ= 135.5493 Eigenvalues: 134.4683 162.4086 171.9158 6 C Isotropic = 147.3795 Anisotropy = 25.8483 XX= 158.7917 YX= -13.3629 ZX= -4.1905 XY= -0.4994 YY= 155.8976 ZY= -4.1376 XZ= 2.7291 YZ= -5.8595 ZZ= 127.4493 Eigenvalues: 126.4812 151.0457 164.6117 7 C Isotropic = 172.1878 Anisotropy = 55.7934 XX= 184.7204 YX= -21.5450 ZX= 11.4369 XY= -26.5869 YY= 182.3581 ZY= 1.7599 XZ= 15.2277 YZ= -3.0639 ZZ= 149.4850 Eigenvalues: 143.2137 163.9663 209.3835 8 C Isotropic = 131.9385 Anisotropy = 76.9075 XX= 156.4026 YX= 34.4833 ZX= -24.2034 XY= 34.1197 YY= 132.4137 ZY= 12.1306 XZ= -27.7121 YZ= 16.7344 ZZ= 106.9992 Eigenvalues: 79.8935 132.7119 183.2102 9 C Isotropic = 163.7528 Anisotropy = 30.3917 XX= 168.4782 YX= 4.2714 ZX= -6.7768 XY= -5.6841 YY= 182.8143 ZY= -6.3176 XZ= -9.9320 YZ= -8.0335 ZZ= 139.9659 Eigenvalues: 136.6034 170.6411 184.0139 10 C Isotropic = 165.2808 Anisotropy = 27.5806 XX= 180.5037 YX= 7.8855 ZX= 0.9363 XY= 5.5649 YY= 168.7915 ZY= 1.6585 XZ= -1.1779 YZ= 8.1560 ZZ= 146.5474 Eigenvalues: 145.4448 166.7298 183.6679 11 C Isotropic = 167.1601 Anisotropy = 34.2270 XX= 168.2546 YX= -3.7313 ZX= 12.7152 XY= -6.5200 YY= 152.3025 ZY= -2.6890 XZ= 12.3988 YZ= -7.5732 ZZ= 180.9231 Eigenvalues: 150.7047 160.7976 189.9781 12 C Isotropic = 162.2952 Anisotropy = 46.4999 XX= 158.7198 YX= 11.6179 ZX= -3.0794 XY= 13.2664 YY= 185.9788 ZY= -10.8977 XZ= 0.1017 YZ= -12.1065 ZZ= 142.1870 Eigenvalues: 139.2061 154.3843 193.2951 13 C Isotropic = 179.1776 Anisotropy = 41.9087 XX= 178.3430 YX= -5.1892 ZX= 6.0045 XY= -18.4216 YY= 194.8099 ZY= -16.6423 XZ= 5.0603 YZ= -14.0894 ZZ= 164.3800 Eigenvalues: 157.9516 172.4645 207.1167 14 C Isotropic = 168.6225 Anisotropy = 43.4996 XX= 160.3604 YX= -15.1133 ZX= 2.3321 XY= -16.6715 YY= 172.7184 ZY= -20.2698 XZ= 0.8754 YZ= -20.7354 ZZ= 172.7886 Eigenvalues: 144.3269 163.9183 197.6222 15 C Isotropic = 145.2302 Anisotropy = 38.4909 XX= 150.0185 YX= 22.9017 ZX= -15.9426 XY= 24.8500 YY= 140.5868 ZY= 7.4256 XZ= -13.3212 YZ= 12.4075 ZZ= 145.0852 Eigenvalues: 112.1294 152.6703 170.8908 16 O Isotropic = 297.6503 Anisotropy = 148.1105 XX= 375.7759 YX= 5.1744 ZX= -18.7312 XY= 7.1263 YY= 339.4756 ZY= -106.5754 XZ= 5.8667 YZ= -108.0813 ZZ= 177.6995 Eigenvalues: 124.1556 372.4048 396.3907 17 H Isotropic = 31.0298 Anisotropy = 13.0111 XX= 38.2008 YX= -1.0221 ZX= 1.7832 XY= -5.0850 YY= 31.1964 ZY= -2.7014 XZ= 2.3006 YZ= -0.0481 ZZ= 23.6922 Eigenvalues: 23.2870 30.0985 39.7039 18 H Isotropic = 30.3975 Anisotropy = 5.3315 XX= 27.0856 YX= -0.0432 ZX= 0.1280 XY= 0.8083 YY= 30.9057 ZY= -1.8814 XZ= 0.4809 YZ= -1.1390 ZZ= 33.2012 Eigenvalues: 27.0114 30.2292 33.9518 19 H Isotropic = 29.9610 Anisotropy = 8.7215 XX= 31.9918 YX= 1.5751 ZX= -4.1377 XY= 3.0089 YY= 31.3231 ZY= -0.2940 XZ= -5.1736 YZ= -0.5942 ZZ= 26.5681 Eigenvalues: 23.8110 30.2968 35.7753 20 H Isotropic = 30.8970 Anisotropy = 6.2482 XX= 34.2670 YX= 0.3695 ZX= 2.1170 XY= 0.9532 YY= 34.3019 ZY= -2.5538 XZ= 1.3459 YZ= -2.7839 ZZ= 24.1221 Eigenvalues: 23.1602 34.4684 35.0625 21 H Isotropic = 30.5087 Anisotropy = 5.3724 XX= 33.6969 YX= 0.1066 ZX= -1.7108 XY= 0.6044 YY= 27.9885 ZY= 4.3777 XZ= -0.4349 YZ= 3.0929 ZZ= 29.8405 Eigenvalues: 24.9641 32.4716 34.0903 22 H Isotropic = 30.2097 Anisotropy = 4.5215 XX= 32.4169 YX= -1.6150 ZX= -0.6069 XY= -1.9683 YY= 27.1012 ZY= -1.0479 XZ= -1.4085 YZ= -0.7176 ZZ= 31.1109 Eigenvalues: 26.2811 31.1240 33.2240 23 H Isotropic = 29.4633 Anisotropy = 2.7197 XX= 29.2012 YX= 0.5555 ZX= -0.3190 XY= 0.1061 YY= 28.1719 ZY= 0.4335 XZ= 1.7492 YZ= -0.2600 ZZ= 31.0168 Eigenvalues: 28.0693 29.0442 31.2765 24 H Isotropic = 29.9525 Anisotropy = 11.2702 XX= 35.5018 YX= 3.7338 ZX= 3.1551 XY= 2.6324 YY= 29.3699 ZY= 0.5752 XZ= 2.6043 YZ= -0.0572 ZZ= 24.9859 Eigenvalues: 24.1826 28.2090 37.4660 25 H Isotropic = 29.9374 Anisotropy = 9.8136 XX= 29.4138 YX= 0.5619 ZX= -6.0320 XY= -0.0303 YY= 28.5651 ZY= -1.7748 XZ= -4.8422 YZ= -1.6420 ZZ= 31.8331 Eigenvalues: 24.8429 28.4894 36.4798 26 H Isotropic = 29.7244 Anisotropy = 9.7902 XX= 29.4552 YX= 1.7140 ZX= -1.0543 XY= 0.9128 YY= 34.0052 ZY= -4.7237 XZ= -0.7175 YZ= -4.0474 ZZ= 25.7128 Eigenvalues: 23.8079 29.1141 36.2512 27 H Isotropic = 30.4136 Anisotropy = 7.2292 XX= 31.0093 YX= 1.1548 ZX= 0.6288 XY= 0.0590 YY= 29.6137 ZY= 4.7917 XZ= 0.4499 YZ= 5.0836 ZZ= 30.6178 Eigenvalues: 25.1513 30.8565 35.2331 28 H Isotropic = 30.8846 Anisotropy = 9.3240 XX= 27.7484 YX= 0.1635 ZX= 1.2593 XY= 0.3799 YY= 29.8104 ZY= 3.4180 XZ= 0.2924 YZ= 4.0566 ZZ= 35.0951 Eigenvalues: 27.6248 27.9284 37.1006 29 H Isotropic = 30.8801 Anisotropy = 10.1739 XX= 36.0604 YX= 0.3912 ZX= 3.3545 XY= -0.0475 YY= 27.7818 ZY= 0.3571 XZ= 4.1596 YZ= 0.3128 ZZ= 28.7983 Eigenvalues: 27.1159 27.8617 37.6627 30 H Isotropic = 29.9699 Anisotropy = 5.6933 XX= 26.5037 YX= 2.0596 ZX= 2.5582 XY= 2.7344 YY= 32.8330 ZY= -0.5224 XZ= 1.8627 YZ= -2.1299 ZZ= 30.5729 Eigenvalues: 24.6263 31.5179 33.7654 31 H Isotropic = 31.0682 Anisotropy = 10.6039 XX= 34.8008 YX= 3.7074 ZX= -0.2822 XY= 5.5736 YY= 31.5425 ZY= -0.5463 XZ= -0.5250 YZ= -0.8483 ZZ= 26.8612 Eigenvalues: 26.7396 28.3275 38.1375 32 H Isotropic = 30.7875 Anisotropy = 9.7478 XX= 28.0954 YX= 0.2634 ZX= -0.7982 XY= -0.2399 YY= 36.4179 ZY= 3.7688 XZ= -0.5909 YZ= 1.9414 ZZ= 27.8493 Eigenvalues: 26.6709 28.4056 37.2861 33 H Isotropic = 30.9905 Anisotropy = 9.4443 XX= 27.7633 YX= 0.9430 ZX= 0.3628 XY= 0.3174 YY= 33.5417 ZY= -5.2500 XZ= 0.6636 YZ= -3.9198 ZZ= 31.6665 Eigenvalues: 27.0422 28.6425 37.2867 34 H Isotropic = 31.3178 Anisotropy = 14.8667 XX= 27.7131 YX= -5.4934 ZX= -2.2335 XY= -4.7867 YY= 36.4914 ZY= 7.0426 XZ= -0.9785 YZ= 2.9459 ZZ= 29.7489 Eigenvalues: 25.1880 27.5365 41.2290 35 H Isotropic = 31.3839 Anisotropy = 8.7706 XX= 30.0089 YX= -2.8184 ZX= 3.8914 XY= -3.9255 YY= 28.9598 ZY= -1.9204 XZ= 2.8380 YZ= 1.4753 ZZ= 35.1831 Eigenvalues: 25.5969 31.3239 37.2310 36 H Isotropic = 30.2758 Anisotropy = 9.7519 XX= 26.6870 YX= -1.0511 ZX= 3.4683 XY= -0.6337 YY= 28.8536 ZY= -3.1271 XZ= 2.4486 YZ= -0.8020 ZZ= 35.2868 Eigenvalues: 25.7492 28.3012 36.7771 37 H Isotropic = 31.5714 Anisotropy = 11.9718 XX= 33.1003 YX= -5.7977 ZX= 0.2466 XY= -6.2449 YY= 33.4091 ZY= -2.1596 XZ= 0.4155 YZ= -2.0979 ZZ= 28.2048 Eigenvalues: 26.2976 28.8641 39.5526 38 H Isotropic = 30.1489 Anisotropy = 10.5925 XX= 28.8584 YX= 0.8944 ZX= 0.6938 XY= 2.5497 YY= 35.3666 ZY= -4.0268 XZ= -0.8879 YZ= -4.0227 ZZ= 26.2217 Eigenvalues: 24.6358 28.6003 37.2105 39 H Isotropic = 29.1122 Anisotropy = 11.9670 XX= 35.0479 YX= 0.0556 ZX= 5.4440 XY= 3.4349 YY= 25.3015 ZY= -0.4916 XZ= 3.2328 YZ= -0.8774 ZZ= 26.9872 Eigenvalues: 23.8064 26.4400 37.0902 40 H Isotropic = 29.2362 Anisotropy = 8.7104 XX= 29.2261 YX= 3.4054 ZX= -0.8823 XY= -0.1570 YY= 28.4358 ZY= -6.1298 XZ= 1.2705 YZ= -5.0614 ZZ= 30.0467 Eigenvalues: 23.2757 29.3897 35.0431 End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24508 -10.29903 -10.28750 -10.25346 -10.25126 Alpha occ. eigenvalues -- -10.24449 -10.24425 -10.24363 -10.23903 -10.23632 Alpha occ. eigenvalues -- -10.23572 -10.23483 -10.23139 -10.23086 -10.22509 Alpha occ. eigenvalues -- -10.22290 -1.09857 -0.90018 -0.85229 -0.83853 Alpha occ. eigenvalues -- -0.76001 -0.74546 -0.71083 -0.69996 -0.69783 Alpha occ. eigenvalues -- -0.68046 -0.65824 -0.61244 -0.59540 -0.56322 Alpha occ. eigenvalues -- -0.54901 -0.53591 -0.50731 -0.49145 -0.48194 Alpha occ. eigenvalues -- -0.47128 -0.46094 -0.45154 -0.44856 -0.43681 Alpha occ. eigenvalues -- -0.42608 -0.41614 -0.40973 -0.39979 -0.39092 Alpha occ. eigenvalues -- -0.38602 -0.37991 -0.36453 -0.36211 -0.35981 Alpha occ. eigenvalues -- -0.35517 -0.34884 -0.33943 -0.32746 -0.32491 Alpha occ. eigenvalues -- -0.31483 -0.30915 -0.28901 -0.27791 -0.27168 Alpha occ. eigenvalues -- -0.26171 Alpha virt. eigenvalues -- 0.08491 0.09065 0.10496 0.11363 0.12184 Alpha virt. eigenvalues -- 0.12737 0.13426 0.14023 0.14362 0.15544 Alpha virt. eigenvalues -- 0.15898 0.16068 0.16426 0.17348 0.17592 Alpha virt. eigenvalues -- 0.18312 0.18653 0.19277 0.19928 0.20239 Alpha virt. eigenvalues -- 0.20894 0.21156 0.21833 0.22091 0.22945 Alpha virt. eigenvalues -- 0.23459 0.24035 0.24992 0.25421 0.26685 Alpha virt. eigenvalues -- 0.27094 0.28482 0.28560 0.29165 0.30638 Alpha virt. eigenvalues -- 0.31053 0.31543 0.32974 0.34324 0.34830 Alpha virt. eigenvalues -- 0.35726 0.38296 0.39017 0.50476 0.51165 Alpha virt. eigenvalues -- 0.52055 0.52799 0.53705 0.54549 0.55635 Alpha virt. eigenvalues -- 0.56228 0.57353 0.59271 0.59787 0.60576 Alpha virt. eigenvalues -- 0.61369 0.62820 0.63340 0.64120 0.65545 Alpha virt. eigenvalues -- 0.66428 0.66897 0.67530 0.69112 0.69728 Alpha virt. eigenvalues -- 0.70014 0.71846 0.73216 0.74046 0.75419 Alpha virt. eigenvalues -- 0.76280 0.77394 0.78523 0.79596 0.80659 Alpha virt. eigenvalues -- 0.81575 0.82267 0.82557 0.83321 0.85649 Alpha virt. 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-0.000332 11 C -0.005258 -0.004909 0.005985 -0.000004 0.000011 0.000077 12 C 0.380296 0.380901 0.380682 0.000002 -0.000011 0.000000 13 C -0.000001 0.000002 -0.000009 0.385436 0.390930 0.006209 14 C 0.000000 0.000000 0.000000 -0.007033 0.002657 0.380951 15 C 0.000000 0.000000 -0.000002 0.000000 0.000002 0.000000 16 O 0.000000 0.000000 -0.000001 0.000000 0.000001 0.000000 17 H -0.000009 0.000002 0.000003 -0.006172 0.002173 0.001269 18 H -0.000182 -0.000161 0.004075 0.000240 0.003153 0.000000 19 H 0.004507 0.000117 -0.000257 -0.000039 0.000238 -0.000013 20 H 0.000374 0.000241 0.004246 0.000000 0.000009 0.000000 21 H -0.000244 0.001914 -0.000128 0.000000 0.000000 0.000004 22 H -0.000010 0.000007 0.000008 -0.000063 0.004359 0.000008 23 H 0.000000 -0.000002 0.000000 -0.000104 0.000011 0.005497 24 H 0.000000 0.000000 0.000000 0.000000 0.000006 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 26 H 0.000000 0.000000 0.000000 -0.000013 0.000006 0.000146 27 H 0.000000 0.000000 0.000000 -0.000230 0.001162 0.000044 28 H -0.000201 0.003872 -0.000003 0.000000 0.000000 -0.000013 29 H 0.003906 -0.000134 -0.000037 0.000000 0.000000 0.000006 30 H 0.000015 -0.000059 -0.000204 0.000008 -0.000001 0.001687 31 H 0.583530 -0.029712 -0.029341 0.000000 0.000000 0.000000 32 H -0.029712 0.580711 -0.029907 0.000000 0.000000 0.000000 33 H -0.029341 -0.029907 0.581858 0.000000 0.000001 0.000000 34 H 0.000000 0.000000 0.000000 0.552328 -0.027512 0.000027 35 H 0.000000 0.000000 0.000001 -0.027512 0.548450 -0.000138 36 H 0.000000 0.000000 0.000000 0.000027 -0.000138 0.582062 37 H 0.000000 0.000000 0.000000 0.001990 -0.000066 -0.028440 38 H 0.000000 0.000000 0.000000 0.001289 0.000192 -0.033327 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000007 0.000000 0.000000 0.000000 37 38 39 40 1 C -0.003855 0.005617 0.000000 0.000001 2 C 0.000065 -0.000131 0.000000 0.000010 3 C 0.000013 -0.000004 0.000005 -0.000229 4 C 0.000000 -0.000002 0.000206 -0.000999 5 C -0.000126 -0.000010 0.000061 0.001104 6 C 0.004533 -0.004916 -0.000074 0.000084 7 C -0.031676 -0.034108 0.000001 0.000001 8 C 0.000002 0.000002 -0.015661 -0.023095 9 C 0.000001 -0.000112 -0.003443 0.001725 10 C -0.000016 0.002805 -0.000174 0.000014 11 C 0.000012 0.000010 0.000000 0.000001 12 C 0.000000 0.000000 0.000000 0.000001 13 C -0.002865 -0.005789 0.000000 -0.000001 14 C 0.383653 0.381051 0.000000 0.000000 15 C 0.000000 0.000000 0.381230 0.380791 16 O 0.000000 0.000000 -0.028681 -0.030310 17 H 0.002987 0.000085 0.000000 0.000000 18 H -0.000004 0.000005 0.000000 0.000013 19 H -0.000002 0.000002 0.000000 0.000000 20 H 0.000000 0.000000 -0.000002 0.001776 21 H 0.000000 0.000000 -0.000001 0.000024 22 H 0.000001 -0.000002 0.000231 0.001141 23 H 0.000071 -0.000505 0.000003 -0.000008 24 H 0.000000 0.000003 0.002849 0.000180 25 H 0.000000 0.000004 0.000007 -0.000138 26 H -0.000041 0.001301 -0.000002 0.000001 27 H -0.000033 0.000269 0.000017 -0.000033 28 H 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 H -0.000061 0.000007 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000007 34 H 0.001990 0.001289 0.000000 0.000000 35 H -0.000066 0.000192 0.000000 0.000000 36 H -0.028440 -0.033327 0.000000 0.000000 37 H 0.575014 -0.029397 0.000000 0.000000 38 H -0.029397 0.582275 0.000000 0.000000 39 H 0.000000 0.000000 0.566690 -0.044051 40 H 0.000000 0.000000 -0.044051 0.573449 Mulliken atomic charges: 1 1 C -0.138920 2 C -0.237321 3 C -0.002444 4 C -0.210078 5 C -0.150079 6 C -0.120065 7 C 0.039759 8 C 0.250118 9 C -0.273434 10 C -0.257726 11 C -0.379838 12 C -0.387969 13 C -0.303234 14 C -0.398324 15 C -0.071803 16 O -0.506908 17 H 0.133657 18 H 0.122505 19 H 0.124603 20 H 0.122039 21 H 0.128966 22 H 0.131809 23 H 0.121723 24 H 0.138768 25 H 0.150021 26 H 0.133315 27 H 0.133601 28 H 0.125043 29 H 0.122351 30 H 0.135830 31 H 0.124626 32 H 0.128333 33 H 0.126452 34 H 0.136116 35 H 0.135849 36 H 0.131704 37 H 0.128240 38 H 0.133386 39 H 0.140786 40 H 0.138541 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005263 2 C 0.009788 3 C -0.002444 4 C 0.040927 5 C -0.018269 6 C 0.001658 7 C 0.039759 8 C 0.250118 9 C 0.015355 10 C 0.009190 11 C 0.003386 12 C -0.008558 13 C -0.031269 14 C -0.004994 15 C 0.207524 16 O -0.506908 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3528.8505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5755 Y= 1.4464 Z= 1.5880 Tot= 2.2238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.7457 YY= -99.8808 ZZ= -98.2869 XY= 3.3591 XZ= 5.5582 YZ= -3.7110 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2254 YY= -0.9097 ZZ= 0.6842 XY= 3.3591 XZ= 5.5582 YZ= -3.7110 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.0765 YYY= 3.1254 ZZZ= -1.1484 XYY= -2.3229 XXY= 12.1884 XXZ= 17.2027 XZZ= 9.1217 YZZ= -2.5217 YYZ= 3.7253 XYZ= -9.9095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2296.1822 YYYY= -1842.3684 ZZZZ= -540.3871 XXXY= 9.0330 XXXZ= 58.4994 YYYX= -23.3794 YYYZ= -2.4633 ZZZX= -0.1407 ZZZY= -1.2352 XXYY= -711.0647 XXZZ= -494.3993 YYZZ= -390.0429 XXYZ= -27.7020 YYXZ= 8.7929 ZZXY= -3.8221 N-N= 1.232939633535D+03 E-N=-3.998320746659D+03 KE= 6.550698306239D+02 1\1\GINC-CX1-14-33-1\SP\RmPW1PW91\6-31G(d,p)\C15H24O1\SCAN-USER-1\28-F eb-2012\0\\# nmr=giao mpw1pw91/6-31g(d,p) scrf=(cpcm,solvent=chlorofor m) geom=connectivity\\Isomer C'\\0,1\C,0,-2.063787,0.881866,0.662072\C ,0,-2.018731,-0.610311,0.967537\C,0,-1.495281,-1.533929,-0.150848\C,0, 0.055183,-1.511802,-0.226886\C,0,0.76065,-0.252992,0.268626\C,0,0.3671 32,1.073369,-0.399477\C,0,-0.955958,1.69476,0.022688\C,0,2.287427,-0.3 17153,0.097084\C,0,2.783445,1.049908,-0.35393\C,0,1.586292,1.974663,-0 .139496\C,0,-2.110691,-1.138803,-1.498508\C,0,-1.930673,-2.970573,0.16 7593\C,0,-1.282976,1.878576,1.480967\C,0,-1.408331,2.805016,-0.905828\ C,0,3.118685,-1.274123,0.82725\O,0,2.859224,-1.449846,-0.565854\H,0,-3 .052875,1.220488,0.362044\H,0,-1.442507,-0.801368,1.880204\H,0,-3.0438 15,-0.917976,1.205657\H,0,0.44478,-2.352384,0.359483\H,0,0.366351,-1.7 09327,-1.258283\H,0,0.581851,-0.146681,1.346563\H,0,0.315072,0.891071, -1.484003\H,0,3.686156,1.369967,0.17144\H,0,3.028421,0.983738,-1.41931 9\H,0,1.615388,2.85693,-0.782967\H,0,1.552719,2.325613,0.8985\H,0,-1.8 15548,-1.849704,-2.276589\H,0,-3.204524,-1.140563,-1.442503\H,0,-1.796 138,-0.142861,-1.816688\H,0,-3.02028,-3.070151,0.134697\H,0,-1.507943, -3.676463,-0.55455\H,0,-1.594297,-3.272597,1.164971\H,0,-1.758568,2.80 514,1.787582\H,0,-0.597642,1.471287,2.219272\H,0,-1.55199,2.432592,-1. 92601\H,0,-2.354994,3.237977,-0.572017\H,0,-0.67309,3.614599,-0.948827 \H,0,4.144754,-1.013892,1.081955\H,0,2.650623,-2.007492,1.483164\\Vers ion=EM64L-G09RevB.01\State=1-A\HF=-661.1129383\RMSD=8.910e-09\Dipole=- 0.226436,0.5690492,0.624778\Quadrupole=0.1676139,-0.6763367,0.5087228, 2.4973994,4.1324031,-2.7590613\PG=C01 [X(C15H24O1)]\\@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 32 minutes 58.1 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 22:57:41 2012.