Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/njm08/run/67990/Gau-6444.inp -scrdir=/home/njm08/run/67990/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 6445. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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-G09RevC.01 23-Sep-2011 7-Dec-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3082046.cx1b/rwf ---------------------------------------------------- # B3LYP/6-31G* scrf=(cpcm,solvent=DiMethylSulfoxide) ---------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2101,72=21,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ----------------------------------------------- 2-HoukListInterAldol-Ph ent syn +R HL TS step 2 ----------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O -1.99114 -2.17454 -0.46898 H -0.91209 -1.55254 -0.93171 O -3.3936 -2.36495 1.28611 C 0.76346 -1.10159 -0.04492 H 2.08218 0.72989 1.86953 H -2.10663 0.92133 -2.26381 C 1.10958 1.23421 1.9147 O 0.07557 -1.12554 -1.16934 H -4.97301 -0.47143 0.48884 H -2.77118 2.26461 -1.31066 C -2.67011 1.17336 -1.36149 C 4.1809 -0.37833 -1.51004 C -2.82943 -0.16468 0.6798 H -4.82292 1.08921 -1.74643 C -2.70852 -1.72376 0.49425 C 4.46576 -1.18295 0.7511 C -0.71778 1.07969 0.1618 C 0.05234 0.42151 1.16404 C -4.23043 0.28415 0.22922 N -1.94418 0.6888 -0.16012 H 6.09712 -0.63898 -0.55039 H -0.52081 -0.23487 1.8136 H -2.64248 0.06055 1.73137 H -4.0013 -0.48429 -1.7842 C -4.03917 0.48598 -1.27972 H -4.50747 1.23007 0.71251 C 2.23131 -0.9346 -0.17496 H 2.65458 -1.67445 1.80753 H 0.83682 1.26942 2.97715 H 2.14134 -0.26123 -2.21279 H 0.46524 -1.84289 0.70201 H 4.60873 -0.03872 -2.44962 C -0.07076 2.13844 -0.69984 H 5.11139 -1.46878 1.57698 C 1.26739 2.66408 1.37326 C 5.01875 -0.71992 -0.44412 C 3.08126 -1.2917 0.88315 C 2.7981 -0.48818 -1.3795 H 0.04859 1.72334 -1.7107 C 1.2773 2.64611 -0.15678 H -0.77228 2.97774 -0.79731 H 0.43739 3.29342 1.72611 H 2.08964 1.9998 -0.50554 H 1.47023 3.64499 -0.56436 H 2.18989 3.11141 1.76073 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.991141 -2.174535 -0.468982 2 1 0 -0.912088 -1.552541 -0.931714 3 8 0 -3.393603 -2.364953 1.286109 4 6 0 0.763462 -1.101590 -0.044921 5 1 0 2.082179 0.729885 1.869533 6 1 0 -2.106627 0.921328 -2.263812 7 6 0 1.109580 1.234213 1.914698 8 8 0 0.075565 -1.125535 -1.169343 9 1 0 -4.973010 -0.471430 0.488838 10 1 0 -2.771180 2.264610 -1.310663 11 6 0 -2.670106 1.173362 -1.361489 12 6 0 4.180899 -0.378332 -1.510036 13 6 0 -2.829430 -0.164676 0.679804 14 1 0 -4.822918 1.089207 -1.746434 15 6 0 -2.708517 -1.723759 0.494250 16 6 0 4.465763 -1.182950 0.751095 17 6 0 -0.717781 1.079687 0.161802 18 6 0 0.052343 0.421513 1.164035 19 6 0 -4.230428 0.284153 0.229224 20 7 0 -1.944181 0.688796 -0.160120 21 1 0 6.097120 -0.638980 -0.550390 22 1 0 -0.520811 -0.234865 1.813597 23 1 0 -2.642477 0.060547 1.731373 24 1 0 -4.001297 -0.484285 -1.784202 25 6 0 -4.039174 0.485976 -1.279717 26 1 0 -4.507466 1.230069 0.712513 27 6 0 2.231311 -0.934597 -0.174959 28 1 0 2.654579 -1.674450 1.807533 29 1 0 0.836820 1.269424 2.977146 30 1 0 2.141338 -0.261233 -2.212788 31 1 0 0.465235 -1.842893 0.702010 32 1 0 4.608725 -0.038723 -2.449619 33 6 0 -0.070760 2.138441 -0.699840 34 1 0 5.111389 -1.468777 1.576975 35 6 0 1.267389 2.664075 1.373260 36 6 0 5.018751 -0.719916 -0.444122 37 6 0 3.081256 -1.291697 0.883153 38 6 0 2.798095 -0.488178 -1.379499 39 1 0 0.048590 1.723342 -1.710703 40 6 0 1.277302 2.646113 -0.156783 41 1 0 -0.772277 2.977741 -0.797312 42 1 0 0.437386 3.293424 1.726112 43 1 0 2.089645 1.999803 -0.505544 44 1 0 1.470228 3.644986 -0.564356 45 1 0 2.189890 3.111413 1.760726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 1.328666 0.000000 3 O 2.254663 3.425882 0.000000 4 C 2.986449 1.948647 4.544108 0.000000 5 H 5.522340 4.692770 6.316850 2.959468 0.000000 6 H 3.580380 3.053103 5.005786 4.153683 5.887893 7 C 5.188060 4.467124 5.798946 3.068531 1.096511 8 O 2.421194 1.101935 4.427248 1.318370 4.087034 9 H 3.565043 4.435973 2.591447 5.795611 7.288701 10 H 4.585073 4.262683 5.344482 5.042529 6.002010 11 C 3.530719 3.271984 4.478046 4.324135 5.763713 12 C 6.511852 5.258492 8.314937 3.787947 4.129680 13 C 2.462107 2.863452 2.350982 3.783108 5.132212 14 H 4.505869 4.789279 4.813572 6.237177 7.802864 15 C 1.282826 2.299967 1.227808 3.568254 5.555406 16 C 6.645558 5.647099 7.965739 3.787782 3.254430 17 C 3.550957 2.856949 4.504402 2.644766 3.298254 18 C 3.685381 3.036310 4.433265 2.070533 2.170957 19 C 3.398094 3.966434 2.972380 5.189834 6.537453 20 N 2.880324 2.585375 3.676654 3.248089 4.509186 21 H 8.233136 7.078771 9.819650 5.377491 4.883602 22 H 3.336818 3.070195 3.615031 2.419640 2.776586 23 H 3.203341 3.562068 2.577887 4.013253 4.773832 24 H 2.937257 3.378035 3.651440 5.109706 7.199491 25 C 3.453990 3.749043 3.889476 5.206765 6.888268 26 H 4.395356 4.834578 3.807084 5.813177 6.709121 27 C 4.410555 3.291731 5.985006 1.483030 2.640585 28 H 5.197626 4.498828 6.109761 2.708520 2.472309 29 H 5.633295 5.128484 5.827931 3.841872 1.751807 30 H 4.876368 3.554158 6.877753 2.702663 4.201328 31 H 2.741349 2.156473 3.937556 1.093789 3.255273 32 H 7.214073 5.922420 9.132593 4.658144 5.062536 33 C 4.726830 3.792749 5.938505 3.409200 3.636049 34 H 7.424956 6.525551 8.557022 4.655088 3.754440 35 C 6.117517 5.276635 6.857373 4.055294 2.156678 36 C 7.159268 6.008815 8.744572 4.290981 4.009785 37 C 5.323240 4.394153 6.575565 2.503923 2.461279 38 C 5.158452 3.885722 6.997491 2.509403 3.542940 39 H 4.571194 3.501590 6.127294 3.356503 4.235626 40 C 5.832567 4.798192 7.000719 3.784418 2.902708 41 H 5.304656 4.534431 6.305265 4.423294 4.506977 42 H 6.372971 5.689332 6.847431 4.749635 3.049204 43 H 5.837743 4.670243 7.233749 3.404346 2.693276 44 H 6.771779 5.729282 7.949870 4.826936 3.846572 45 H 7.098864 6.214818 7.835256 4.800464 2.386444 6 7 8 9 10 6 H 0.000000 7 C 5.282218 0.000000 8 O 3.185824 4.018570 0.000000 9 H 4.211058 6.476125 5.354020 0.000000 10 H 1.776100 5.150240 4.429110 3.946159 0.000000 11 C 1.093260 5.002313 3.586162 3.381186 1.097097 12 C 6.464540 4.874639 4.186664 9.370070 7.440181 13 C 3.219740 4.358630 3.575135 2.173822 3.141143 14 H 2.770217 6.972765 5.406778 2.730303 2.404391 15 C 3.868548 5.034395 3.297958 2.587718 4.378210 16 C 7.530867 4.296582 4.792204 9.469186 8.277068 17 C 2.799567 2.536882 2.695246 4.540913 2.790814 18 C 4.081801 1.530270 2.799741 5.148535 4.182513 19 C 3.336428 5.679711 4.741812 1.090749 2.902218 20 N 2.122729 3.731998 2.896498 3.307730 2.119166 21 H 8.524778 5.870355 6.072805 11.120065 9.362457 22 H 4.525136 2.196949 3.169683 4.651132 4.590483 23 H 4.121842 3.935611 4.148337 2.694119 3.758782 24 H 2.407394 6.538819 4.172536 2.472064 3.048582 25 C 2.211948 6.105228 4.420433 2.217310 2.184561 26 H 3.836386 5.744256 5.485839 1.778162 2.859756 27 C 5.159987 3.213827 2.381701 7.249648 6.045632 28 H 6.781076 3.295273 3.976734 7.833666 7.394471 29 H 6.021021 1.097467 4.848578 6.555637 5.691517 30 H 4.409791 4.509659 2.470468 7.612944 5.597012 31 H 4.801197 3.369625 2.041668 5.612563 5.603286 32 H 6.786175 5.736867 4.834233 10.031521 7.814446 33 C 2.841149 3.007763 3.300816 5.679475 2.771514 34 H 8.518451 4.840939 5.746268 10.191852 9.187575 35 C 5.258274 1.537063 4.716611 7.039615 4.865496 36 C 7.534983 4.966314 5.012540 10.038299 8.386973 37 C 6.458715 3.366276 3.643423 8.105524 7.191047 38 C 5.179287 4.082823 2.804026 7.992561 6.212842 39 H 2.365188 3.809000 2.899982 5.905207 2.898984 40 C 4.343435 2.512494 4.085924 7.014435 4.226960 41 H 2.856562 3.733132 4.206438 5.585438 2.183506 42 H 5.293235 2.174341 5.295448 6.706516 4.536007 43 H 4.675822 2.721071 3.776888 7.548303 4.934162 44 H 4.806283 3.476723 5.006892 7.718122 4.522384 45 H 6.281197 2.171326 5.568429 8.109353 5.895992 11 12 13 14 15 11 C 0.000000 12 C 7.026101 0.000000 13 C 2.445937 7.347500 0.000000 14 H 2.188576 9.125693 3.381249 0.000000 15 C 3.440720 7.300095 1.574735 4.171826 0.000000 16 C 7.806141 2.416872 7.366261 9.883316 7.199218 17 C 2.478056 5.377539 2.505160 4.526986 3.454397 18 C 3.788836 4.983511 2.980388 5.717063 3.559937 19 C 2.399097 8.614774 1.538592 2.214132 2.533409 20 N 1.484944 6.362204 1.489145 3.311170 2.613968 21 H 8.989256 2.158880 9.023394 11.120449 8.933491 22 H 4.084574 5.759618 2.572962 5.738912 2.956948 23 H 3.287083 7.566889 1.091547 4.231738 2.172230 24 H 2.167614 8.187474 2.747134 1.775490 2.898089 25 C 1.534123 8.268596 2.393021 1.093603 3.130581 26 H 2.771388 9.111222 2.182244 2.483097 3.465394 27 C 5.465824 2.427500 5.189846 7.505162 5.047031 28 H 6.819458 3.875028 5.798754 8.728198 5.521770 29 H 5.579562 5.833761 4.558049 7.374098 5.262445 30 H 5.092422 2.160412 5.751952 7.109292 5.743529 31 H 4.815204 4.565550 3.697529 6.523546 3.182775 32 H 7.458858 1.086824 8.070644 9.524840 8.065218 33 C 2.850571 5.006712 3.849419 4.977877 4.827028 34 H 8.727378 3.403604 8.097049 10.783264 7.898623 35 C 5.020453 5.104721 5.026593 7.021719 5.986115 36 C 7.971486 1.398159 7.947669 10.090956 7.848498 37 C 6.647789 2.787616 6.020609 8.663683 5.818883 38 C 5.715091 1.393289 6.001202 7.791189 5.946459 39 H 2.795664 4.640396 4.190720 4.912738 4.934163 40 C 4.382048 4.405614 5.046351 6.493353 5.950326 41 H 2.678775 6.025376 4.035906 4.568926 5.246071 42 H 4.866667 6.161845 4.870863 6.677421 6.048662 43 H 4.906208 3.322330 5.503392 7.081844 6.155230 44 H 4.887403 4.942584 5.877799 6.894418 6.885200 45 H 6.092933 5.180765 6.090544 8.097467 6.998374 16 17 18 19 20 16 C 0.000000 17 C 5.686468 0.000000 18 C 4.714138 1.425046 0.000000 19 C 8.834505 3.602237 4.385757 0.000000 20 N 6.739520 1.326833 2.410588 2.354198 0.000000 21 H 2.156639 7.064270 6.372066 10.397991 8.159523 22 H 5.185913 2.120205 1.086862 4.067048 2.602824 23 H 7.282466 2.684521 2.777449 2.197280 2.111885 24 H 8.866057 4.124854 5.093581 2.167229 2.871496 25 C 8.901880 3.669076 4.766192 1.534345 2.384036 26 H 9.292093 3.832442 4.652902 1.097759 2.761321 27 C 2.431467 3.587184 2.894795 6.588079 4.479995 28 H 2.153607 4.654730 3.402761 7.330110 5.532195 29 H 4.913112 3.221637 2.149821 5.847977 4.232438 30 H 3.877772 3.951114 4.029017 6.845456 4.669847 31 H 4.054893 3.198879 2.347654 5.176592 3.599723 32 H 3.402097 6.036723 5.833603 9.241811 6.979374 33 C 5.806625 1.510637 2.537130 4.648051 2.429501 34 H 1.086558 6.517408 5.416425 9.599934 7.579821 35 C 5.041457 2.814039 2.559140 6.099085 4.070278 36 C 1.395973 6.042641 5.343617 9.327854 7.109680 37 C 1.395036 4.536132 3.491174 7.508106 5.501435 38 C 2.793431 4.146709 3.851786 7.251525 5.036004 39 H 5.832529 2.123180 3.155771 4.913713 2.728686 40 C 5.064805 2.556471 2.862504 6.005243 3.769490 41 H 6.866293 2.127317 3.325836 4.502000 2.649272 42 H 6.100525 2.946542 2.951620 5.751945 4.001727 43 H 4.165933 3.028796 3.070683 6.589891 4.255562 44 H 5.832033 3.448978 3.922819 6.665017 4.534386 45 H 4.963920 3.890889 3.487221 7.180486 5.162293 21 22 23 24 25 21 H 0.000000 22 H 7.039088 0.000000 23 H 9.059599 2.143711 0.000000 24 H 10.174687 5.012001 3.808215 0.000000 25 C 10.224573 4.739945 3.346403 1.094233 0.000000 26 H 10.841841 4.387691 2.425704 3.070636 2.177602 27 C 3.895230 3.466721 5.327121 6.452739 6.523611 28 H 4.299196 3.486480 5.574479 7.656222 7.681464 29 H 6.614852 2.336642 3.888295 7.010942 6.519969 30 H 4.307490 4.826956 6.208449 6.161607 6.295051 31 H 5.893729 2.189444 3.786891 5.289326 5.444316 32 H 2.486503 6.672752 8.370811 8.647184 8.742433 33 C 6.766029 3.486043 4.103921 4.848057 4.337650 34 H 2.487149 5.770633 7.904752 9.762570 9.783381 35 C 6.159294 3.434445 4.711014 6.902231 6.319969 36 C 1.086611 6.001610 8.002269 9.122094 9.175969 37 C 3.402429 3.867494 5.942151 7.611127 7.651056 38 C 3.404957 4.612501 6.291140 6.811427 6.907038 39 H 6.596333 4.071791 4.674892 4.613090 4.292626 40 C 5.846145 3.926276 5.061122 6.349133 5.847400 41 H 7.767255 4.147399 4.289746 4.835922 4.136934 42 H 7.258020 3.657133 4.465095 6.804065 6.079174 43 H 4.798442 4.145677 5.581889 6.701137 6.360302 44 H 6.305608 4.967106 5.918861 6.962506 6.390978 45 H 5.888391 4.306770 5.714929 7.989140 7.412048 26 27 28 29 30 26 H 0.000000 27 C 7.133337 0.000000 28 H 7.805779 2.157965 0.000000 29 H 5.804438 4.091220 3.652210 0.000000 30 H 7.415387 2.148083 4.292270 5.565976 0.000000 31 H 5.845593 2.170968 2.458410 3.873091 3.715779 32 H 9.732104 3.410098 4.961616 6.737084 2.488694 33 C 4.743863 3.875383 5.315311 3.885758 3.597336 34 H 10.027634 3.413132 2.476161 5.265944 4.964038 35 C 5.986811 4.034423 4.575553 2.168615 4.709666 36 C 9.792296 2.808622 3.401528 5.757699 3.408530 37 C 7.998570 1.403399 1.087673 3.997704 3.395608 38 C 7.791027 1.404084 3.403676 5.090788 1.084990 39 H 5.183912 3.766619 5.542035 4.775278 2.927494 40 C 6.018671 3.705664 4.941932 3.451204 3.664202 41 H 4.391533 4.971444 6.338094 4.444555 4.580794 42 H 5.453107 4.970754 5.440804 2.412718 5.572609 43 H 6.752631 2.956359 4.378311 3.772553 2.833662 44 H 6.572294 4.658697 5.943479 4.311234 4.292582 45 H 7.035111 4.485397 4.808598 2.589092 5.212093 31 32 33 34 35 31 H 0.000000 32 H 5.509656 0.000000 33 C 4.254820 5.449711 0.000000 34 H 4.742602 4.302463 6.711973 0.000000 35 C 4.626747 5.751873 2.522831 5.647858 0.000000 36 C 4.827961 2.157351 5.842835 2.157361 5.369077 37 C 2.679589 3.874335 4.920053 2.152716 4.379321 38 C 3.407370 2.150709 3.948594 3.879902 4.456169 39 H 4.325830 4.944259 1.099270 6.828644 3.446923 40 C 4.641999 4.854258 1.539452 5.885445 1.530181 41 H 5.197876 6.386263 1.098204 7.747663 2.994997 42 H 5.237491 6.777905 2.734491 6.674362 1.099768 43 H 4.343179 3.778992 2.173550 5.049641 2.155752 44 H 5.721058 5.193659 2.159323 6.632792 2.181212 45 H 5.351678 5.788016 3.480172 5.435721 1.096015 36 37 38 39 40 36 C 0.000000 37 C 2.417122 0.000000 38 C 2.420732 2.417730 0.000000 39 H 5.681218 5.001561 3.544051 0.000000 40 C 5.040948 4.454443 3.692103 2.185385 0.000000 41 H 6.879928 5.991809 5.009899 1.755455 2.172793 42 H 6.465734 5.359474 5.433073 3.798423 2.160964 43 H 3.997537 3.707525 2.730522 2.386366 1.095104 44 H 5.626619 5.390875 4.417096 2.651015 1.095940 45 H 5.248132 4.577340 4.815390 4.308448 2.173974 41 42 43 44 45 41 H 0.000000 42 H 2.816134 0.000000 43 H 3.038435 3.063283 0.000000 44 H 2.351236 2.537046 1.758910 0.000000 45 H 3.916103 1.762270 2.526204 2.491710 0.000000 Stoichiometry C18H23NO3 Framework group C1[X(C18H23NO3)] Deg. of freedom 129 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 8 0 -1.991141 -2.174535 -0.468982 2 1 0 -0.912088 -1.552541 -0.931714 3 8 0 -3.393603 -2.364953 1.286109 4 6 0 0.763462 -1.101590 -0.044921 5 1 0 2.082179 0.729885 1.869533 6 1 0 -2.106627 0.921328 -2.263812 7 6 0 1.109580 1.234213 1.914698 8 8 0 0.075565 -1.125535 -1.169343 9 1 0 -4.973010 -0.471430 0.488838 10 1 0 -2.771180 2.264610 -1.310663 11 6 0 -2.670106 1.173362 -1.361489 12 6 0 4.180899 -0.378332 -1.510036 13 6 0 -2.829430 -0.164676 0.679804 14 1 0 -4.822918 1.089207 -1.746434 15 6 0 -2.708517 -1.723759 0.494250 16 6 0 4.465763 -1.182950 0.751095 17 6 0 -0.717781 1.079687 0.161802 18 6 0 0.052343 0.421513 1.164035 19 6 0 -4.230428 0.284153 0.229224 20 7 0 -1.944181 0.688796 -0.160120 21 1 0 6.097120 -0.638980 -0.550390 22 1 0 -0.520811 -0.234865 1.813597 23 1 0 -2.642477 0.060547 1.731373 24 1 0 -4.001297 -0.484285 -1.784202 25 6 0 -4.039174 0.485976 -1.279717 26 1 0 -4.507466 1.230069 0.712513 27 6 0 2.231311 -0.934597 -0.174959 28 1 0 2.654579 -1.674450 1.807533 29 1 0 0.836820 1.269424 2.977146 30 1 0 2.141338 -0.261233 -2.212788 31 1 0 0.465235 -1.842893 0.702010 32 1 0 4.608725 -0.038723 -2.449619 33 6 0 -0.070760 2.138441 -0.699840 34 1 0 5.111389 -1.468777 1.576975 35 6 0 1.267389 2.664075 1.373260 36 6 0 5.018751 -0.719916 -0.444122 37 6 0 3.081256 -1.291697 0.883153 38 6 0 2.798095 -0.488178 -1.379499 39 1 0 0.048590 1.723342 -1.710703 40 6 0 1.277302 2.646113 -0.156783 41 1 0 -0.772277 2.977741 -0.797312 42 1 0 0.437386 3.293424 1.726112 43 1 0 2.089645 1.999803 -0.505544 44 1 0 1.470228 3.644986 -0.564356 45 1 0 2.189890 3.111413 1.760726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5186960 0.1936571 0.1720132 Standard basis: 6-31G(d) (6D, 7F) There are 376 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. 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1919.1450908176 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 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= 45. 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 376 RedAO= T NBF= 376 NBsUse= 376 1.00D-06 NBFU= 376 Harris functional with IExCor= 402 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= 402 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) (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) 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. Keep R1 ints in memory in canonical form, NReq=2539362293. Error on total polarization charges = 0.00991 SCF Done: E(RB3LYP) = -980.176669949 A.U. after 13 cycles Convg = 0.8454D-08 -V/T = 2.0095 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14391 -19.11529 -19.09860 -14.40248 -10.28701 Alpha occ. eigenvalues -- -10.27367 -10.26794 -10.23299 -10.23236 -10.20319 Alpha occ. eigenvalues -- -10.20290 -10.19979 -10.19816 -10.19659 -10.19597 Alpha occ. eigenvalues -- -10.19566 -10.19461 -10.19441 -10.19368 -10.18590 Alpha occ. eigenvalues -- -10.18536 -10.18241 -1.04972 -1.03099 -0.98887 Alpha occ. eigenvalues -- -0.95700 -0.86112 -0.84893 -0.80518 -0.77182 Alpha occ. eigenvalues -- -0.76261 -0.75060 -0.74185 -0.73104 -0.66491 Alpha occ. eigenvalues -- -0.65032 -0.63513 -0.61359 -0.59787 -0.59078 Alpha occ. eigenvalues -- -0.58010 -0.55738 -0.55071 -0.53021 -0.52134 Alpha occ. eigenvalues -- -0.50750 -0.48690 -0.47706 -0.46276 -0.45828 Alpha occ. eigenvalues -- -0.45133 -0.44711 -0.43717 -0.43343 -0.43068 Alpha occ. eigenvalues -- -0.42779 -0.42298 -0.41589 -0.40845 -0.40388 Alpha occ. eigenvalues -- -0.39702 -0.38747 -0.38442 -0.37612 -0.36597 Alpha occ. eigenvalues -- -0.36145 -0.35683 -0.35302 -0.34812 -0.34586 Alpha occ. eigenvalues -- -0.33537 -0.32957 -0.32292 -0.31723 -0.31120 Alpha occ. eigenvalues -- -0.26559 -0.26307 -0.25715 -0.25278 -0.24173 Alpha occ. eigenvalues -- -0.22110 Alpha virt. eigenvalues -- -0.06389 -0.00869 0.00040 0.04008 0.06854 Alpha virt. eigenvalues -- 0.07637 0.09285 0.09675 0.10205 0.10829 Alpha virt. eigenvalues -- 0.12515 0.12945 0.13219 0.13742 0.14262 Alpha virt. eigenvalues -- 0.15376 0.15536 0.15801 0.16123 0.16615 Alpha virt. eigenvalues -- 0.16959 0.17732 0.17877 0.18639 0.19150 Alpha virt. eigenvalues -- 0.19497 0.20471 0.20702 0.21057 0.21815 Alpha virt. eigenvalues -- 0.22704 0.23750 0.23923 0.24192 0.24909 Alpha virt. eigenvalues -- 0.25550 0.26321 0.27212 0.28277 0.28924 Alpha virt. eigenvalues -- 0.29627 0.30329 0.31929 0.32295 0.33971 Alpha virt. eigenvalues -- 0.35477 0.36787 0.38810 0.41771 0.45778 Alpha virt. eigenvalues -- 0.47044 0.48230 0.49434 0.50322 0.51254 Alpha virt. eigenvalues -- 0.51601 0.52238 0.53239 0.53361 0.54065 Alpha virt. eigenvalues -- 0.54617 0.54754 0.56077 0.56744 0.57543 Alpha virt. eigenvalues -- 0.58101 0.59000 0.59072 0.60073 0.60671 Alpha virt. eigenvalues -- 0.60928 0.61277 0.61629 0.62432 0.63169 Alpha virt. eigenvalues -- 0.63867 0.64466 0.65147 0.65630 0.66190 Alpha virt. eigenvalues -- 0.66703 0.67972 0.68334 0.69946 0.70061 Alpha virt. eigenvalues -- 0.70969 0.72335 0.74175 0.75091 0.75545 Alpha virt. eigenvalues -- 0.77458 0.78667 0.79324 0.80540 0.81013 Alpha virt. eigenvalues -- 0.81936 0.82857 0.83265 0.83735 0.83925 Alpha virt. eigenvalues -- 0.84202 0.85578 0.85941 0.86089 0.86892 Alpha virt. eigenvalues -- 0.88237 0.88625 0.89004 0.89688 0.90030 Alpha virt. eigenvalues -- 0.90764 0.91297 0.91744 0.91956 0.92522 Alpha virt. eigenvalues -- 0.92995 0.93331 0.93884 0.94359 0.95886 Alpha virt. eigenvalues -- 0.96602 0.97313 0.97375 0.99284 1.00928 Alpha virt. eigenvalues -- 1.01573 1.02670 1.04729 1.05591 1.05684 Alpha virt. eigenvalues -- 1.07396 1.08734 1.09639 1.11208 1.11618 Alpha virt. eigenvalues -- 1.13745 1.15934 1.16362 1.18528 1.19632 Alpha virt. eigenvalues -- 1.21215 1.22847 1.24815 1.26465 1.28280 Alpha virt. eigenvalues -- 1.31132 1.31821 1.33627 1.34464 1.37619 Alpha virt. eigenvalues -- 1.39557 1.40086 1.41301 1.42104 1.43952 Alpha virt. eigenvalues -- 1.44106 1.45500 1.47714 1.48438 1.49051 Alpha virt. eigenvalues -- 1.49998 1.50605 1.51139 1.53484 1.53784 Alpha virt. eigenvalues -- 1.56158 1.60850 1.62362 1.64412 1.64913 Alpha virt. eigenvalues -- 1.65660 1.67837 1.70624 1.71221 1.74750 Alpha virt. eigenvalues -- 1.75926 1.77194 1.78356 1.78915 1.80100 Alpha virt. eigenvalues -- 1.81046 1.81562 1.81787 1.83346 1.84407 Alpha virt. eigenvalues -- 1.85231 1.86003 1.87162 1.87577 1.88419 Alpha virt. eigenvalues -- 1.89259 1.89663 1.91097 1.91440 1.92280 Alpha virt. eigenvalues -- 1.93896 1.94780 1.96520 1.96848 1.97772 Alpha virt. eigenvalues -- 1.99823 2.00975 2.02085 2.02750 2.03182 Alpha virt. eigenvalues -- 2.04413 2.05227 2.06305 2.08151 2.08681 Alpha virt. eigenvalues -- 2.10136 2.11501 2.13334 2.13824 2.14791 Alpha virt. eigenvalues -- 2.15262 2.16642 2.18465 2.19180 2.19645 Alpha virt. eigenvalues -- 2.20718 2.22119 2.24760 2.27024 2.27829 Alpha virt. eigenvalues -- 2.29409 2.29580 2.30840 2.32073 2.33791 Alpha virt. eigenvalues -- 2.36558 2.37921 2.38557 2.39529 2.40739 Alpha virt. eigenvalues -- 2.41969 2.43659 2.45446 2.46697 2.48456 Alpha virt. eigenvalues -- 2.50731 2.50906 2.52252 2.52679 2.54962 Alpha virt. eigenvalues -- 2.57401 2.59183 2.59921 2.60381 2.63668 Alpha virt. eigenvalues -- 2.64467 2.65921 2.69749 2.71498 2.73054 Alpha virt. eigenvalues -- 2.73476 2.73631 2.74819 2.76505 2.78823 Alpha virt. eigenvalues -- 2.79247 2.82346 2.85891 2.91395 2.92868 Alpha virt. eigenvalues -- 2.94641 2.99626 3.00380 3.03808 3.11451 Alpha virt. eigenvalues -- 3.15353 3.20468 3.40881 3.91561 4.05754 Alpha virt. eigenvalues -- 4.09037 4.12004 4.14044 4.16823 4.18953 Alpha virt. eigenvalues -- 4.22878 4.25228 4.28180 4.30737 4.35327 Alpha virt. eigenvalues -- 4.36990 4.42351 4.46716 4.48798 4.50706 Alpha virt. eigenvalues -- 4.56610 4.63741 4.68192 4.73032 4.76861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.424539 0.111528 -0.070806 0.009935 0.000000 0.000173 2 H 0.111528 0.286891 0.001411 -0.022914 -0.000004 0.000105 3 O -0.070806 0.001411 8.229170 -0.000109 0.000000 0.000001 4 C 0.009935 -0.022914 -0.000109 4.961784 -0.007501 0.000127 5 H 0.000000 -0.000004 0.000000 -0.007501 0.585408 0.000000 6 H 0.000173 0.000105 0.000001 0.000127 0.000000 0.529696 7 C 0.000005 -0.000001 0.000000 -0.008432 0.353458 -0.000007 8 O -0.086726 0.154913 -0.000023 0.297569 0.000173 0.001259 9 H 0.000252 -0.000026 0.012278 0.000002 0.000000 -0.000116 10 H 0.000013 0.000022 0.000002 -0.000044 0.000000 -0.037590 11 C 0.000887 0.000223 -0.000040 0.000048 0.000003 0.377369 12 C 0.000000 0.000008 0.000000 0.006954 -0.000204 0.000000 13 C -0.110108 0.000212 -0.111235 0.000007 -0.000003 0.003357 14 H 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-0.000001 -0.000002 38 C -0.047461 5.013468 0.000630 -0.004063 0.000001 -0.000001 39 H 0.000010 0.000630 0.534595 -0.030328 -0.029624 0.000088 40 C -0.000040 -0.004063 -0.030328 5.045269 -0.031441 -0.046029 41 H -0.000001 0.000001 -0.029624 -0.031441 0.542863 0.002587 42 H -0.000002 -0.000001 0.000088 -0.046029 0.002587 0.598942 43 H -0.000567 0.009011 -0.005485 0.366410 0.004639 0.005681 44 H 0.000001 0.000046 0.000352 0.373886 -0.007638 -0.003259 45 H 0.000024 0.000023 -0.000109 -0.032418 -0.000097 -0.035032 43 44 45 1 O 0.000000 0.000000 0.000000 2 H -0.000004 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 4 C -0.000094 0.000005 -0.000028 5 H 0.003636 -0.000083 -0.005059 6 H -0.000012 0.000002 0.000000 7 C -0.004427 0.004717 -0.032582 8 O 0.000066 -0.000003 0.000001 9 H 0.000000 0.000000 0.000000 10 H 0.000005 -0.000006 0.000000 11 C 0.000002 -0.000005 0.000000 12 C 0.002249 0.000006 -0.000002 13 C -0.000001 0.000002 0.000000 14 H 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C -0.000127 -0.000001 0.000009 17 C -0.004537 0.003540 0.000453 18 C 0.000682 0.000169 0.004660 19 C 0.000000 0.000000 0.000000 20 N -0.000140 -0.000075 0.000001 21 H -0.000001 0.000000 0.000000 22 H -0.000001 0.000005 -0.000093 23 H 0.000001 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 C 0.000310 0.000053 0.000011 28 H -0.000005 0.000000 0.000000 29 H -0.000001 -0.000157 -0.000432 30 H -0.000125 0.000001 0.000000 31 H 0.000039 0.000000 0.000003 32 H 0.000025 0.000000 0.000000 33 C -0.032898 -0.031838 0.004982 34 H 0.000000 0.000000 0.000000 35 C -0.038488 -0.030397 0.373227 36 C 0.000023 -0.000001 -0.000004 37 C -0.000567 0.000001 0.000024 38 C 0.009011 0.000046 0.000023 39 H -0.005485 0.000352 -0.000109 40 C 0.366410 0.373886 -0.032418 41 H 0.004639 -0.007638 -0.000097 42 H 0.005681 -0.003259 -0.035032 43 H 0.571699 -0.032972 -0.003019 44 H -0.032972 0.575021 -0.002657 45 H -0.003019 -0.002657 0.583423 Mulliken atomic charges: 1 1 O -0.662705 2 H 0.483144 3 O -0.576885 4 C 0.075266 5 H 0.156763 6 H 0.190472 7 C -0.285211 8 O -0.627424 9 H 0.173572 10 H 0.187350 11 C -0.130638 12 C -0.143145 13 C -0.084394 14 H 0.170754 15 C 0.600118 16 C -0.143780 17 C 0.435831 18 C -0.270612 19 C -0.294840 20 N -0.416693 21 H 0.152776 22 H 0.164197 23 H 0.182520 24 H 0.170025 25 C -0.313137 26 H 0.163853 27 C 0.160985 28 H 0.156537 29 H 0.152437 30 H 0.158597 31 H 0.163446 32 H 0.152464 33 C -0.356068 34 H 0.153693 35 C -0.274475 36 C -0.138708 37 C -0.195872 38 C -0.184691 39 H 0.192777 40 C -0.280741 41 H 0.185203 42 H 0.142814 43 H 0.158427 44 H 0.151285 45 H 0.144715 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.662705 3 O -0.576885 4 C 0.238713 7 C 0.023988 8 O -0.144280 11 C 0.247184 12 C 0.009319 13 C 0.098126 15 C 0.600118 16 C 0.009913 17 C 0.435831 18 C -0.106415 19 C 0.042585 20 N -0.416693 25 C 0.027642 27 C 0.160985 33 C 0.021912 35 C 0.013054 36 C 0.014068 37 C -0.039335 38 C -0.026094 40 C 0.028971 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 6739.2027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4118 Y= 10.1741 Z= -0.7260 Tot= 11.1132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.6721 YY= -143.0796 ZZ= -125.7163 XY= -25.8745 XZ= 10.7742 YZ= -1.9658 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4839 YY= -11.9237 ZZ= 5.4397 XY= -25.8745 XZ= 10.7742 YZ= -1.9658 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 61.4914 YYY= 61.0473 ZZZ= -9.4889 XYY= 35.0327 XXY= 69.1645 XXZ= -41.5878 XZZ= 9.6143 YZZ= 11.1088 YYZ= -10.1446 XYZ= -24.0121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5683.1650 YYYY= -1910.6148 ZZZZ= -989.7744 XXXY= -268.6046 XXXZ= 127.3379 YYYX= -107.2280 YYYZ= 6.3507 ZZZX= 12.9328 ZZZY= -6.8514 XXYY= -1506.2743 XXZZ= -1158.0702 YYZZ= -492.8573 XXYZ= 23.9212 YYXZ= 79.5019 ZZXY= -36.7791 N-N= 1.919145090818D+03 E-N=-6.117206652033D+03 KE= 9.709579603968D+02 1\1\GINC-CX1-15-37-2\SP\RB3LYP\6-31G(d)\C18H23N1O3\NJM08\07-Dec-2012\0 \\# B3LYP/6-31G* scrf=(cpcm,solvent=DiMethylSulfoxide)\\2-HoukListInte rAldol-Ph ent syn +R HL TS step 2\\0,1\O,0,-1.991141,-2.174535,-0.4689 82\H,0,-0.912088,-1.552541,-0.931714\O,0,-3.393603,-2.364953,1.286109\ C,0,0.763462,-1.10159,-0.044921\H,0,2.082179,0.729885,1.869533\H,0,-2. 106627,0.921328,-2.263812\C,0,1.10958,1.234213,1.914698\O,0,0.075565,- 1.125535,-1.169343\H,0,-4.97301,-0.47143,0.488838\H,0,-2.77118,2.26461 ,-1.310663\C,0,-2.670106,1.173362,-1.361489\C,0,4.180899,-0.378332,-1. 510036\C,0,-2.82943,-0.164676,0.679804\H,0,-4.822918,1.089207,-1.74643 4\C,0,-2.708517,-1.723759,0.49425\C,0,4.465763,-1.18295,0.751095\C,0,- 0.717781,1.079687,0.161802\C,0,0.052343,0.421513,1.164035\C,0,-4.23042 8,0.284153,0.229224\N,0,-1.944181,0.688796,-0.16012\H,0,6.09712,-0.638 98,-0.55039\H,0,-0.520811,-0.234865,1.813597\H,0,-2.642477,0.060547,1. 731373\H,0,-4.001297,-0.484285,-1.784202\C,0,-4.039174,0.485976,-1.279 717\H,0,-4.507466,1.230069,0.712513\C,0,2.231311,-0.934597,-0.174959\H ,0,2.654579,-1.67445,1.807533\H,0,0.83682,1.269424,2.977146\H,0,2.1413 38,-0.261233,-2.212788\H,0,0.465235,-1.842893,0.70201\H,0,4.608725,-0. 038723,-2.449619\C,0,-0.07076,2.138441,-0.69984\H,0,5.111389,-1.468777 ,1.576975\C,0,1.267389,2.664075,1.37326\C,0,5.018751,-0.719916,-0.4441 22\C,0,3.081256,-1.291697,0.883153\C,0,2.798095,-0.488178,-1.379499\H, 0,0.04859,1.723342,-1.710703\C,0,1.277302,2.646113,-0.156783\H,0,-0.77 2277,2.977741,-0.797312\H,0,0.437386,3.293424,1.726112\H,0,2.089645,1. 999803,-0.505544\H,0,1.470228,3.644986,-0.564356\H,0,2.18989,3.111413, 1.760726\\Version=EM64L-G09RevC.01\State=1-A\HF=-980.1766699\RMSD=8.45 4e-09\Dipole=1.7357304,4.0028017,-0.2856223\Quadrupole=4.8206398,-8.86 49444,4.0443046,-19.2370937,8.0103523,-1.4615523\PG=C01 [X(C18H23N1O3) ]\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 35 minutes 40.0 seconds. File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 7 11:57:16 2012.