Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/njm08/run/67984/Gau-16131.inp -scrdir=/home/njm08/run/67984/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16132. 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.3082015.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 anti +R HL TS step 2 ------------------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O 0.71415 -2.26032 0.69429 H 0.29891 -1.24705 1.20277 O 1.66212 -3.21939 -1.09635 C -1.0278 0.39948 1.00279 H -1.95146 2.14643 -0.96826 H 2.87126 0.47 1.94376 C -0.9276 2.10884 -1.36002 O -0.15768 -0.26796 1.71557 H 3.90483 -2.18677 -1.14268 H 3.75239 1.33677 0.66589 C 3.20965 0.41483 0.90508 H -3.59686 -3.2373 -0.47289 C 2.15402 -0.93566 -0.83659 H 5.1303 -0.62339 0.73265 C 1.44001 -2.25529 -0.37515 C -3.56129 -2.17998 -0.22426 C 1.10816 1.22743 -0.12273 C -0.16245 0.96087 -0.70079 C 3.67599 -1.16339 -0.84522 N 2.03326 0.28186 0.00996 H -3.44092 1.56493 0.73819 H -0.24181 0.01585 -1.23227 H 1.76653 -0.70512 -1.8316 H 3.78676 -1.64795 1.26613 C 4.06356 -0.82406 0.60012 H 4.16167 -0.47295 -1.54635 H -1.22556 1.40873 1.38816 C -4.7185 -1.40134 -0.31661 H -1.03294 1.89912 -2.43169 C -2.3573 -1.61578 0.19279 C -2.29429 -0.25092 0.5194 H -5.65415 -1.84936 -0.64071 C 1.34936 2.55393 0.56287 H -1.46937 -2.23393 0.27921 C -0.24818 3.47339 -1.16347 H -5.56803 0.56073 -0.02438 C -3.46577 0.51861 0.44153 C -4.66981 -0.04934 0.0237 H 1.43533 2.37646 1.64361 C 0.26598 3.60909 0.27187 H 2.32831 2.93379 0.23965 H 0.59706 3.57374 -1.85951 H -0.57083 3.49411 0.97156 H 0.68393 4.60602 0.45137 H -0.94927 4.28133 -1.40209 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.714146 -2.260319 0.694288 2 1 0 0.298912 -1.247049 1.202773 3 8 0 1.662119 -3.219391 -1.096349 4 6 0 -1.027797 0.399480 1.002791 5 1 0 -1.951457 2.146432 -0.968258 6 1 0 2.871261 0.470001 1.943761 7 6 0 -0.927601 2.108842 -1.360024 8 8 0 -0.157681 -0.267961 1.715571 9 1 0 3.904832 -2.186773 -1.142684 10 1 0 3.752390 1.336773 0.665889 11 6 0 3.209653 0.414834 0.905076 12 1 0 -3.596862 -3.237301 -0.472890 13 6 0 2.154015 -0.935658 -0.836589 14 1 0 5.130299 -0.623391 0.732650 15 6 0 1.440005 -2.255293 -0.375147 16 6 0 -3.561291 -2.179975 -0.224264 17 6 0 1.108155 1.227434 -0.122734 18 6 0 -0.162446 0.960867 -0.700791 19 6 0 3.675991 -1.163390 -0.845215 20 7 0 2.033255 0.281860 0.009957 21 1 0 -3.440920 1.564928 0.738191 22 1 0 -0.241808 0.015845 -1.232269 23 1 0 1.766530 -0.705119 -1.831600 24 1 0 3.786764 -1.647954 1.266132 25 6 0 4.063556 -0.824064 0.600116 26 1 0 4.161668 -0.472950 -1.546347 27 1 0 -1.225563 1.408731 1.388162 28 6 0 -4.718502 -1.401342 -0.316611 29 1 0 -1.032941 1.899118 -2.431691 30 6 0 -2.357298 -1.615779 0.192790 31 6 0 -2.294288 -0.250923 0.519398 32 1 0 -5.654149 -1.849361 -0.640711 33 6 0 1.349362 2.553926 0.562865 34 1 0 -1.469366 -2.233931 0.279211 35 6 0 -0.248183 3.473386 -1.163473 36 1 0 -5.568029 0.560728 -0.024377 37 6 0 -3.465767 0.518605 0.441526 38 6 0 -4.669807 -0.049343 0.023699 39 1 0 1.435326 2.376459 1.643609 40 6 0 0.265983 3.609087 0.271874 41 1 0 2.328314 2.933789 0.239649 42 1 0 0.597063 3.573739 -1.859512 43 1 0 -0.570830 3.494108 0.971557 44 1 0 0.683932 4.606020 0.451368 45 1 0 -0.949265 4.281334 -1.402094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 1.207349 0.000000 3 O 2.241618 3.321811 0.000000 4 C 3.194381 2.123960 4.973758 0.000000 5 H 5.411927 4.614461 6.470425 2.791061 0.000000 6 H 3.697158 3.180299 4.931116 4.011615 5.877830 7 C 5.099519 4.397075 5.930113 2.918022 1.096893 8 O 2.402622 1.195848 4.464247 1.307912 4.031112 9 H 3.682438 4.403057 2.469455 5.968467 7.287195 10 H 4.708588 4.346365 5.313506 4.882848 5.988310 11 C 3.664482 3.364950 4.428110 4.238604 5.757158 12 H 4.571825 4.684656 5.295838 4.690832 5.651312 13 C 2.484257 2.774413 2.350505 3.910222 5.135320 14 H 4.709927 4.894105 4.702417 6.248311 7.792065 15 C 1.292512 2.192825 1.224317 3.877703 5.588289 16 C 4.373735 4.219947 5.396752 3.818094 4.675777 17 C 3.603774 2.921457 4.585745 2.552372 3.304647 18 C 3.618107 2.951491 4.578216 1.991527 2.162791 19 C 3.513666 3.950432 2.888925 5.289925 6.529796 20 N 2.944662 2.601599 3.690584 3.220185 4.506824 21 H 5.647921 4.702063 7.231615 2.692851 2.338507 22 H 3.131516 2.795838 3.756350 2.400093 2.744449 23 H 3.147423 3.413944 2.621652 4.130639 4.764465 24 H 3.184804 3.511389 3.544693 5.238447 7.233052 25 C 3.645579 3.835969 3.792425 5.251769 6.889414 26 H 4.483363 4.803933 3.740746 5.847203 6.675751 27 H 4.207833 3.067827 5.994249 1.098276 2.573682 28 C 5.592265 5.244690 6.680241 4.313361 4.546194 29 H 5.488622 4.988139 5.936802 3.747614 1.745415 30 C 3.178160 2.865568 4.515436 2.546555 3.958152 31 C 3.622007 2.860761 5.203422 1.503560 2.842176 32 H 6.519685 6.261002 7.457370 5.400141 5.457433 33 C 4.857749 3.995039 6.015147 3.238218 3.661393 34 H 2.222771 2.225693 3.559423 2.766479 4.579975 35 C 6.103501 5.308572 6.960390 3.840494 2.167962 36 H 6.923908 6.260587 8.228819 4.657766 4.060168 37 C 5.025732 4.227273 6.529387 2.504577 2.632574 38 C 5.858759 5.245273 7.169170 3.797934 3.632469 39 H 4.787590 3.823033 6.234769 3.222742 4.283113 40 C 5.901628 4.944665 7.102770 3.536903 2.931608 41 H 5.458113 4.746102 6.331693 4.274177 4.516128 42 H 6.369602 5.718958 6.918336 4.572622 3.053931 43 H 5.902666 4.825814 7.371117 3.128341 2.735917 44 H 6.870701 5.913651 8.036749 4.574829 3.874298 45 H 7.067884 6.237491 7.948187 4.567103 2.398001 6 7 8 9 10 6 H 0.000000 7 C 5.294539 0.000000 8 O 3.125884 3.962481 0.000000 9 H 4.201531 6.469309 5.324986 0.000000 10 H 1.777819 5.157783 4.354958 3.963528 0.000000 11 C 1.093809 5.011707 3.530163 3.383039 1.096241 12 H 7.837149 6.040961 5.043244 7.604449 8.731007 13 C 3.196978 4.363407 3.507603 2.173555 3.158510 14 H 2.786673 6.967247 5.390287 2.731814 2.396942 15 C 3.853966 5.061740 3.297452 2.582476 4.397024 16 C 7.287004 5.159479 4.359280 7.522402 8.163934 17 C 2.820044 2.540092 2.686617 4.529736 2.761496 18 C 4.054378 1.529018 2.710876 5.161943 4.163539 19 C 3.330757 5.671472 4.696430 1.090032 2.922343 20 N 2.115951 3.739168 2.830481 3.305379 2.120970 21 H 6.518887 3.318904 3.885153 8.460084 7.197291 22 H 4.470416 2.206189 2.962665 4.696187 4.615352 23 H 4.105446 3.924169 4.059078 2.691141 3.788194 24 H 2.404799 6.575367 4.202978 2.471166 3.044679 25 C 2.213945 6.111934 4.401401 2.217999 2.184117 26 H 3.838640 5.709731 5.416540 1.779353 2.887316 27 H 4.239560 2.851572 2.014662 6.756758 5.030594 28 C 8.137304 5.270772 5.120098 8.698344 8.956483 29 H 6.035706 1.097065 4.760472 6.537404 5.728056 30 C 5.895270 4.281129 2.995629 6.428359 6.802182 31 C 5.406611 3.311880 2.448716 6.703665 6.253363 32 H 9.205517 6.206854 6.185794 9.578097 10.017067 33 C 2.926738 3.013331 3.400435 5.649208 2.695667 34 H 5.378012 4.673358 2.765626 5.559318 6.337680 35 C 5.329743 1.536952 4.721733 7.020354 4.890426 36 H 8.666223 5.070915 5.743345 9.926453 9.378109 37 C 6.512833 3.495243 3.631158 8.009652 7.267842 38 C 7.798978 4.536139 4.823848 8.913669 8.559622 39 H 2.405532 3.831038 3.088010 5.889395 2.721336 40 C 4.408689 2.517632 4.158756 6.988146 4.180155 41 H 3.044510 3.720279 4.313898 5.533210 2.181773 42 H 5.410180 2.172559 5.301841 6.681218 4.619281 43 H 4.683844 2.735419 3.857125 7.534851 4.841256 44 H 4.911038 3.480528 5.105116 7.684871 4.488812 45 H 6.349600 2.173007 5.571582 8.091104 5.920520 11 12 13 14 15 11 C 0.000000 12 H 7.846370 0.000000 13 C 2.443685 6.205032 0.000000 14 H 2.190097 9.189624 3.379096 0.000000 15 C 3.449667 5.132633 1.569769 4.184326 0.000000 16 C 7.338537 1.086747 5.881155 8.881575 5.004138 17 C 2.476491 6.495664 2.506467 4.509421 3.507595 18 C 3.774654 5.428791 2.996872 5.707694 3.607988 19 C 2.402453 7.571930 1.538944 2.212751 2.532360 20 N 1.484194 6.657015 1.487808 3.306576 2.633894 21 H 6.751347 4.955042 6.327413 8.846161 6.297383 22 H 4.079218 4.734554 2.608043 5.755785 2.953171 23 H 3.290333 6.084736 1.092401 4.230485 2.151956 24 H 2.172214 7.750365 2.755843 1.771840 2.927445 25 C 1.535259 8.102904 2.392263 1.093515 3.143656 26 H 2.775602 8.305946 2.179111 2.480868 3.457731 27 H 4.570814 5.538248 4.676240 6.704938 4.862055 28 C 8.224759 2.157138 6.907874 9.935041 6.217706 29 H 5.597921 6.065756 4.553789 7.373034 5.253948 30 C 5.968390 2.146854 4.676979 7.572344 3.892434 31 C 5.557459 3.405846 4.700528 7.436982 4.331588 32 H 9.278094 2.487362 7.863882 10.940450 7.110719 33 C 2.855434 7.686106 3.844884 4.941625 4.900681 34 H 5.413029 2.469544 4.007420 6.808452 2.982127 35 C 5.058682 7.531525 5.031608 7.021890 6.024052 36 H 8.827960 4.302521 7.907517 10.790248 7.560791 37 C 6.692300 3.867838 5.943939 8.676477 5.694564 38 C 7.942177 3.400131 6.934710 9.842470 6.508079 39 H 2.746205 7.830504 4.199764 4.845799 5.052576 40 C 4.389691 7.896156 5.044607 6.464345 6.015639 41 H 2.750397 8.584741 4.020111 4.554964 5.300343 42 H 4.944416 8.118004 4.879050 6.699659 6.073838 43 H 4.876310 7.520317 5.506087 7.036600 6.238003 44 H 4.914383 8.983158 5.876238 6.869937 6.952150 45 H 6.129393 8.025152 6.096487 8.097812 7.034964 16 17 18 19 20 16 C 0.000000 17 C 5.781390 0.000000 18 C 4.652323 1.421139 0.000000 19 C 7.334663 3.582150 4.389411 0.000000 20 N 6.116734 1.329484 2.405684 2.349180 0.000000 21 H 3.868476 4.642109 3.630971 7.784685 5.669496 22 H 4.105687 2.126362 1.087122 4.109690 2.605725 23 H 5.757118 2.662413 2.788402 2.197501 2.106324 24 H 7.516531 4.167943 5.125524 2.169069 2.894296 25 C 7.788221 3.669544 4.768378 1.534383 2.386101 26 H 8.019098 3.773847 4.633439 1.097349 2.742620 27 H 4.575407 2.786021 2.386320 5.969004 3.713379 28 C 1.397832 6.395153 5.146384 8.414485 6.966063 29 H 5.282451 3.219741 2.152694 5.836943 4.240133 30 C 1.393503 4.493638 3.500709 6.138623 4.786587 31 C 2.424783 3.764903 2.738986 6.191849 4.389877 32 H 2.159349 7.447397 6.169262 9.357558 8.003852 33 C 6.866142 1.512550 2.533817 4.605902 2.436329 34 H 2.152336 4.334308 3.588200 5.374485 4.320886 35 C 6.619614 2.822604 2.556204 6.082773 4.094843 36 H 3.402706 6.710112 5.462415 9.439188 7.606475 37 C 2.781139 4.662788 3.523126 7.449129 5.521009 38 C 2.414516 5.919159 4.675651 8.464541 6.711254 39 H 7.015427 2.132432 3.170645 4.872921 2.722808 40 C 6.957544 2.556803 2.853541 5.970978 3.776545 41 H 7.813658 2.128792 3.313719 4.447476 2.678161 42 H 7.284996 2.963572 2.957463 5.740121 4.048954 43 H 6.524420 3.025603 3.062815 6.559606 4.245524 44 H 8.032940 3.453173 3.915478 6.627189 4.551250 45 H 7.068131 3.898210 3.483735 7.165761 5.185085 21 22 23 24 25 21 H 0.000000 22 H 4.064073 0.000000 23 H 6.234940 2.216395 0.000000 24 H 7.927216 5.023906 3.816573 0.000000 25 C 7.876770 4.753866 3.347196 1.094982 0.000000 26 H 8.195816 4.441640 2.423212 3.071030 2.177202 27 H 2.314015 3.126430 4.877279 5.872107 5.794926 28 C 3.397585 4.784103 6.695936 8.654793 8.848626 29 H 3.994771 2.368802 3.870297 7.034570 6.525477 30 C 3.404203 3.027918 4.683312 6.237195 6.482291 31 C 2.158692 2.711490 4.714205 6.283988 6.384136 32 H 4.296175 5.755204 7.602235 9.633663 9.850110 33 C 4.894452 3.492303 4.065571 4.908290 4.333480 34 H 4.304535 2.975393 4.154974 5.379989 5.718735 35 C 4.177572 3.458231 4.686722 6.957866 6.337935 36 H 2.472756 5.488582 7.659254 9.698239 9.750645 37 C 1.087851 3.667188 5.834512 7.614011 7.649746 38 C 2.150938 4.603138 6.730424 8.695562 8.786585 39 H 5.025549 4.081170 4.656490 4.676286 4.270810 40 C 4.258775 3.928318 5.028779 6.404758 5.846549 41 H 5.950327 4.157700 4.224609 4.916616 4.154812 42 H 5.204680 3.708874 4.435883 6.870948 6.116127 43 H 3.466066 4.130789 5.563672 6.746570 6.345243 44 H 5.132729 4.976076 5.881510 7.028769 6.397640 45 H 4.262397 4.327093 5.694272 8.043995 7.429826 26 27 28 29 30 26 H 0.000000 27 H 6.416722 0.000000 28 C 9.012856 4.796184 0.000000 29 H 5.778798 3.856016 5.380517 0.000000 30 C 6.843068 3.443457 2.425027 4.582174 0.000000 31 C 6.782033 2.156705 2.810549 3.862978 1.404804 32 H 9.953138 5.860364 1.086829 6.214038 3.408594 33 C 4.638946 2.936465 7.296341 3.882204 5.591308 34 H 6.175942 3.815521 3.406625 4.962011 1.085359 35 C 5.930173 3.424750 6.668126 2.168534 5.673395 36 H 9.902115 4.644501 2.157966 5.305985 3.884989 37 C 7.944343 2.589780 2.414604 4.009967 2.417885 38 C 8.979946 3.981276 1.395021 4.801274 2.798216 39 H 5.072267 2.842900 7.482235 4.788347 5.694457 40 C 5.928348 2.883119 7.091953 3.452602 5.846972 41 H 4.261084 4.034219 8.292189 4.416405 6.531135 42 H 5.401868 4.307739 7.442258 2.405963 6.314372 43 H 6.668877 2.225092 6.544310 3.786771 5.468902 44 H 6.471588 3.840106 8.115694 4.311264 6.930132 45 H 6.981809 4.014189 6.904942 2.596541 6.269143 31 32 33 34 35 31 C 0.000000 32 H 3.897374 0.000000 33 C 4.598397 8.359826 0.000000 34 H 2.161136 4.301925 5.563206 0.000000 35 C 4.570457 7.604563 2.525431 6.012162 0.000000 36 H 3.416409 2.489139 7.222741 4.970043 6.171052 37 C 1.403781 3.401105 5.229027 3.404176 4.653987 38 C 2.435045 2.156487 6.580130 3.883366 5.776656 39 H 4.698618 8.563663 1.098586 5.617340 3.452124 40 C 4.638527 8.104038 1.540049 6.095273 1.530687 41 H 5.620418 9.347367 1.098686 6.413210 2.982994 42 H 5.352304 8.364995 2.733840 6.524822 1.099537 43 H 4.147290 7.549318 2.176720 5.839276 2.159371 44 H 5.697747 9.112401 2.160166 7.172953 2.181607 45 H 5.103192 7.765376 3.482627 6.748775 1.096009 36 37 38 39 40 36 H 0.000000 37 C 2.153682 0.000000 38 C 1.086877 1.395298 0.000000 39 H 7.424691 5.377484 6.766186 0.000000 40 C 6.589078 4.848280 6.148799 2.183665 0.000000 41 H 8.249446 6.280545 7.610480 1.754750 2.170317 42 H 7.103120 5.579893 6.664317 3.795790 2.157237 43 H 5.879507 4.185118 5.500554 2.392792 1.096828 44 H 7.461752 5.824694 7.107589 2.637608 1.095799 45 H 6.088842 4.887724 5.884733 4.311743 2.175066 41 42 43 44 45 41 H 0.000000 42 H 2.795218 0.000000 43 H 3.042151 3.063538 0.000000 44 H 2.354819 2.532453 1.755384 0.000000 45 H 3.905601 1.760980 2.529260 2.491601 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 -0.714146 -2.260319 -0.694288 2 1 0 -0.298912 -1.247049 -1.202773 3 8 0 -1.662119 -3.219391 1.096349 4 6 0 1.027797 0.399480 -1.002791 5 1 0 1.951457 2.146432 0.968258 6 1 0 -2.871261 0.470001 -1.943761 7 6 0 0.927601 2.108842 1.360024 8 8 0 0.157681 -0.267961 -1.715571 9 1 0 -3.904832 -2.186773 1.142684 10 1 0 -3.752390 1.336773 -0.665889 11 6 0 -3.209653 0.414834 -0.905076 12 1 0 3.596862 -3.237301 0.472890 13 6 0 -2.154015 -0.935658 0.836589 14 1 0 -5.130299 -0.623391 -0.732650 15 6 0 -1.440005 -2.255293 0.375147 16 6 0 3.561291 -2.179975 0.224264 17 6 0 -1.108155 1.227434 0.122734 18 6 0 0.162446 0.960867 0.700791 19 6 0 -3.675991 -1.163390 0.845215 20 7 0 -2.033255 0.281860 -0.009957 21 1 0 3.440920 1.564928 -0.738191 22 1 0 0.241808 0.015845 1.232269 23 1 0 -1.766530 -0.705119 1.831600 24 1 0 -3.786764 -1.647954 -1.266132 25 6 0 -4.063556 -0.824064 -0.600116 26 1 0 -4.161668 -0.472950 1.546347 27 1 0 1.225563 1.408731 -1.388162 28 6 0 4.718502 -1.401342 0.316611 29 1 0 1.032941 1.899118 2.431691 30 6 0 2.357298 -1.615779 -0.192790 31 6 0 2.294288 -0.250923 -0.519398 32 1 0 5.654149 -1.849361 0.640711 33 6 0 -1.349362 2.553926 -0.562865 34 1 0 1.469366 -2.233931 -0.279211 35 6 0 0.248183 3.473386 1.163473 36 1 0 5.568029 0.560728 0.024377 37 6 0 3.465767 0.518605 -0.441526 38 6 0 4.669807 -0.049343 -0.023699 39 1 0 -1.435326 2.376459 -1.643609 40 6 0 -0.265983 3.609087 -0.271874 41 1 0 -2.328314 2.933789 -0.239649 42 1 0 -0.597063 3.573739 1.859512 43 1 0 0.570830 3.494108 -0.971557 44 1 0 -0.683932 4.606020 -0.451368 45 1 0 0.949265 4.281334 1.402094 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4003911 0.2395437 0.1714169 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 1921.6767673664 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=2539362008. Error on total polarization charges = 0.01007 SCF Done: E(RB3LYP) = -980.176723321 A.U. after 13 cycles Convg = 0.8303D-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 -- -19.13452 -19.12134 -19.10902 -14.40293 -10.29864 Alpha occ. eigenvalues -- -10.26847 -10.26726 -10.23933 -10.23317 -10.20520 Alpha occ. eigenvalues -- -10.20081 -10.19920 -10.19586 -10.19452 -10.19439 Alpha occ. eigenvalues -- -10.19324 -10.19271 -10.19191 -10.18951 -10.18874 Alpha occ. eigenvalues -- -10.18849 -10.18447 -1.06001 -1.01457 -0.98932 Alpha occ. eigenvalues -- -0.97149 -0.85680 -0.85126 -0.80694 -0.77137 Alpha occ. eigenvalues -- -0.76016 -0.74654 -0.74448 -0.73328 -0.66345 Alpha occ. eigenvalues -- -0.64993 -0.63603 -0.60769 -0.60391 -0.59333 Alpha occ. eigenvalues -- -0.58727 -0.56109 -0.55182 -0.53395 -0.51887 Alpha occ. eigenvalues -- -0.50665 -0.48349 -0.47248 -0.46716 -0.46008 Alpha occ. eigenvalues -- -0.45213 -0.45050 -0.43930 -0.43462 -0.42865 Alpha occ. eigenvalues -- -0.42453 -0.42197 -0.41343 -0.40988 -0.40566 Alpha occ. eigenvalues -- -0.39998 -0.39126 -0.38599 -0.37757 -0.36456 Alpha occ. eigenvalues -- -0.36380 -0.35644 -0.35373 -0.35089 -0.34263 Alpha occ. eigenvalues -- -0.33735 -0.32874 -0.32265 -0.32018 -0.29977 Alpha occ. eigenvalues -- -0.27753 -0.26166 -0.25431 -0.25212 -0.24721 Alpha occ. eigenvalues -- -0.22232 Alpha virt. eigenvalues -- -0.05893 -0.00549 0.00569 0.02931 0.06997 Alpha virt. eigenvalues -- 0.07741 0.08748 0.09799 0.10259 0.11138 Alpha virt. eigenvalues -- 0.11932 0.12666 0.13221 0.13753 0.14575 Alpha virt. eigenvalues -- 0.15215 0.15304 0.16029 0.16435 0.16589 Alpha virt. eigenvalues -- 0.17059 0.17746 0.17980 0.19044 0.19370 Alpha virt. eigenvalues -- 0.19908 0.20199 0.21191 0.22064 0.22482 Alpha virt. eigenvalues -- 0.22619 0.23486 0.23924 0.24330 0.24919 Alpha virt. eigenvalues -- 0.25373 0.26663 0.27049 0.27863 0.28670 Alpha virt. eigenvalues -- 0.30099 0.30632 0.31815 0.33909 0.35104 Alpha virt. eigenvalues -- 0.35548 0.37255 0.39911 0.41694 0.45445 Alpha virt. eigenvalues -- 0.47794 0.48421 0.49117 0.50283 0.51300 Alpha virt. eigenvalues -- 0.51833 0.52400 0.52962 0.53254 0.54034 Alpha virt. eigenvalues -- 0.54975 0.55749 0.56394 0.56723 0.57508 Alpha virt. eigenvalues -- 0.58248 0.59023 0.59334 0.59923 0.59999 Alpha virt. eigenvalues -- 0.60868 0.61529 0.61798 0.61997 0.62876 Alpha virt. eigenvalues -- 0.63286 0.64044 0.64722 0.65053 0.65635 Alpha virt. eigenvalues -- 0.66217 0.67187 0.68289 0.69452 0.70605 Alpha virt. eigenvalues -- 0.71037 0.72095 0.72568 0.76098 0.76268 Alpha virt. eigenvalues -- 0.77426 0.78336 0.79789 0.80679 0.81280 Alpha virt. eigenvalues -- 0.81843 0.82724 0.83523 0.84014 0.84139 Alpha virt. eigenvalues -- 0.84942 0.85244 0.85619 0.86665 0.87291 Alpha virt. eigenvalues -- 0.87716 0.88409 0.89114 0.89612 0.90110 Alpha virt. eigenvalues -- 0.90803 0.91479 0.91564 0.92539 0.92729 Alpha virt. eigenvalues -- 0.93792 0.94220 0.94527 0.95792 0.96161 Alpha virt. eigenvalues -- 0.96633 0.98191 0.98217 0.99290 1.01529 Alpha virt. eigenvalues -- 1.02070 1.02583 1.03815 1.05175 1.06511 Alpha virt. eigenvalues -- 1.08565 1.10056 1.11211 1.11452 1.13479 Alpha virt. eigenvalues -- 1.15212 1.15940 1.16456 1.18450 1.19384 Alpha virt. eigenvalues -- 1.21290 1.23489 1.24664 1.26197 1.28250 Alpha virt. eigenvalues -- 1.29408 1.32605 1.33898 1.35415 1.37914 Alpha virt. eigenvalues -- 1.39494 1.40623 1.41300 1.43224 1.44098 Alpha virt. eigenvalues -- 1.45099 1.46842 1.48400 1.49086 1.49271 Alpha virt. eigenvalues -- 1.50810 1.51428 1.52392 1.53933 1.54691 Alpha virt. eigenvalues -- 1.57704 1.61076 1.62659 1.63423 1.65615 Alpha virt. eigenvalues -- 1.67634 1.69768 1.70290 1.71589 1.74322 Alpha virt. eigenvalues -- 1.75669 1.77651 1.78583 1.79308 1.79793 Alpha virt. eigenvalues -- 1.80707 1.80971 1.81278 1.82372 1.83603 Alpha virt. eigenvalues -- 1.83992 1.85533 1.86355 1.87451 1.88249 Alpha virt. eigenvalues -- 1.89626 1.90193 1.90965 1.91745 1.92404 Alpha virt. eigenvalues -- 1.93143 1.94205 1.94937 1.96535 1.98260 Alpha virt. eigenvalues -- 1.99105 1.99472 2.01275 2.02366 2.03391 Alpha virt. eigenvalues -- 2.03728 2.04391 2.06352 2.07206 2.07910 Alpha virt. eigenvalues -- 2.09002 2.12746 2.12905 2.14140 2.14212 Alpha virt. eigenvalues -- 2.15138 2.16331 2.17307 2.19130 2.19967 Alpha virt. eigenvalues -- 2.20838 2.22993 2.24626 2.25943 2.27920 Alpha virt. eigenvalues -- 2.29707 2.30543 2.31880 2.32511 2.33694 Alpha virt. eigenvalues -- 2.35848 2.36386 2.37928 2.39668 2.40044 Alpha virt. eigenvalues -- 2.41598 2.42231 2.45000 2.47545 2.48916 Alpha virt. eigenvalues -- 2.50760 2.51856 2.52718 2.52868 2.54430 Alpha virt. eigenvalues -- 2.56879 2.59181 2.60420 2.60663 2.64057 Alpha virt. eigenvalues -- 2.64921 2.66295 2.68402 2.70594 2.72138 Alpha virt. eigenvalues -- 2.73103 2.74156 2.75527 2.76196 2.79174 Alpha virt. eigenvalues -- 2.81050 2.82485 2.86033 2.89402 2.92948 Alpha virt. eigenvalues -- 2.96083 2.99734 3.00708 3.05095 3.12293 Alpha virt. eigenvalues -- 3.15658 3.20106 3.40897 3.93366 4.04227 Alpha virt. eigenvalues -- 4.08908 4.12265 4.12500 4.16392 4.19579 Alpha virt. eigenvalues -- 4.22202 4.25270 4.30103 4.30866 4.34941 Alpha virt. eigenvalues -- 4.39381 4.43104 4.45520 4.49706 4.52973 Alpha virt. eigenvalues -- 4.53432 4.62457 4.66946 4.71685 4.76773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.431154 0.103800 -0.072480 0.014144 0.000000 0.000197 2 H 0.103800 0.286765 0.001193 -0.022522 0.000002 -0.000127 3 O -0.072480 0.001193 8.197184 -0.000003 0.000000 0.000001 4 C 0.014144 -0.022522 -0.000003 4.927424 -0.006437 0.000355 5 H 0.000000 0.000002 0.000000 -0.006437 0.586582 0.000000 6 H 0.000197 -0.000127 0.000001 0.000355 0.000000 0.531515 7 C 0.000016 0.000011 0.000000 -0.007904 0.361044 -0.000010 8 O -0.097284 0.145710 -0.000025 0.301527 0.000215 0.002736 9 H 0.000388 -0.000025 0.015458 0.000001 0.000000 -0.000113 10 H 0.000000 0.000015 0.000002 -0.000057 0.000000 -0.037361 11 C 0.000420 0.000116 -0.000043 0.000013 0.000003 0.375619 12 H -0.000003 0.000007 -0.000001 -0.000148 0.000000 0.000000 13 C -0.096640 -0.000103 -0.104796 0.000074 -0.000004 0.003394 14 H 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-0.000002 -0.000048 0.000000 -0.000002 38 C 0.515634 4.887930 0.000000 -0.000001 0.000000 0.000000 39 H -0.000002 0.000000 0.533777 -0.029942 -0.029562 0.000092 40 C -0.000048 -0.000001 -0.029942 5.033669 -0.030320 -0.045823 41 H 0.000000 0.000000 -0.029562 -0.030320 0.535895 0.002599 42 H -0.000002 0.000000 0.000092 -0.045823 0.002599 0.594227 43 H -0.000082 -0.000001 -0.005611 0.373046 0.004548 0.005724 44 H 0.000001 0.000000 0.000065 0.374597 -0.007245 -0.003217 45 H 0.000007 0.000000 -0.000115 -0.032145 -0.000101 -0.034501 43 44 45 1 O 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 4 C -0.001071 0.000064 -0.000028 5 H 0.003418 -0.000076 -0.005240 6 H -0.000010 0.000000 0.000000 7 C -0.004688 0.004635 -0.032409 8 O -0.000030 -0.000004 0.000001 9 H 0.000000 0.000000 0.000000 10 H 0.000007 -0.000007 0.000000 11 C -0.000004 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 C -0.000002 0.000002 0.000000 14 H 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 C -0.004507 0.003508 0.000480 18 C 0.000797 0.000195 0.004438 19 C 0.000000 0.000000 0.000000 20 N -0.000131 -0.000073 0.000001 21 H 0.000287 0.000000 -0.000004 22 H -0.000016 0.000005 -0.000088 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 H 0.006223 0.000000 -0.000003 28 C 0.000000 0.000000 0.000000 29 H -0.000004 -0.000152 -0.000425 30 C 0.000001 0.000000 0.000000 31 C 0.000067 -0.000003 0.000008 32 H 0.000000 0.000000 0.000000 33 C -0.034957 -0.031297 0.004840 34 H 0.000000 0.000000 0.000000 35 C -0.039512 -0.029967 0.374216 36 H 0.000000 0.000000 0.000000 37 C -0.000082 0.000001 0.000007 38 C -0.000001 0.000000 0.000000 39 H -0.005611 0.000065 -0.000115 40 C 0.373046 0.374597 -0.032145 41 H 0.004548 -0.007245 -0.000101 42 H 0.005724 -0.003217 -0.034501 43 H 0.575679 -0.032949 -0.003041 44 H -0.032949 0.568519 -0.002690 45 H -0.003041 -0.002690 0.578901 Mulliken atomic charges: 1 1 O -0.648289 2 H 0.493599 3 O -0.554626 4 C 0.082548 5 H 0.153091 6 H 0.191185 7 C -0.281922 8 O -0.653486 9 H 0.177839 10 H 0.187435 11 C -0.128540 12 H 0.148085 13 C -0.088890 14 H 0.173523 15 C 0.604348 16 C -0.150636 17 C 0.433379 18 C -0.263959 19 C -0.291180 20 N -0.416191 21 H 0.152349 22 H 0.163928 23 H 0.193951 24 H 0.170124 25 C -0.317452 26 H 0.164598 27 H 0.152650 28 C -0.140220 29 H 0.156635 30 C -0.206139 31 C 0.144967 32 H 0.148882 33 C -0.360600 34 H 0.169375 35 C -0.273215 36 H 0.149912 37 C -0.199885 38 C -0.147233 39 H 0.194337 40 C -0.281247 41 H 0.189984 42 H 0.146180 43 H 0.156818 44 H 0.156089 45 H 0.147899 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.648289 3 O -0.554626 4 C 0.235198 7 C 0.027804 8 O -0.159887 11 C 0.250080 13 C 0.105060 15 C 0.604348 16 C -0.002552 17 C 0.433379 18 C -0.100031 19 C 0.051257 20 N -0.416191 25 C 0.026195 28 C 0.008662 30 C -0.036764 31 C 0.144967 33 C 0.023721 35 C 0.020864 37 C -0.047536 38 C 0.002679 40 C 0.031660 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 6571.0880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1215 Y= 10.5140 Z= 1.1598 Tot= 10.7885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.5248 YY= -141.0208 ZZ= -135.4654 XY= -10.7791 XZ= 5.8879 YZ= 1.0709 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.4788 YY= -14.0171 ZZ= -8.4617 XY= -10.7791 XZ= 5.8879 YZ= 1.0709 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.5045 YYY= 93.2922 ZZZ= 4.5728 XYY= 31.2254 XXY= 10.0814 XXZ= -3.6957 XZZ= -18.4520 YZZ= 12.3654 YYZ= -19.8294 XYZ= -15.1160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4588.1218 YYYY= -3037.8645 ZZZZ= -705.1220 XXXY= -19.1375 XXXZ= 91.7831 YYYX= -147.2404 YYYZ= 50.9891 ZZZX= 10.3092 ZZZY= 1.3200 XXYY= -1305.0515 XXZZ= -1010.9613 YYZZ= -627.6396 XXYZ= -22.8204 YYXZ= 55.2796 ZZXY= 1.4457 N-N= 1.921676767366D+03 E-N=-6.122554407862D+03 KE= 9.709603191236D+02 1\1\GINC-CX1-29-15-2\SP\RB3LYP\6-31G(d)\C18H23N1O3\NJM08\07-Dec-2012\0 \\# B3LYP/6-31G* scrf=(cpcm,solvent=DiMethylSulfoxide)\\2-HoukListInte rAldol-Ph ent anti +R HL TS step 2\\0,1\O,0,0.714146,-2.260319,0.69428 8\H,0,0.298912,-1.247049,1.202773\O,0,1.662119,-3.219391,-1.096349\C,0 ,-1.027797,0.39948,1.002791\H,0,-1.951457,2.146432,-0.968258\H,0,2.871 261,0.470001,1.943761\C,0,-0.927601,2.108842,-1.360024\O,0,-0.157681,- 0.267961,1.715571\H,0,3.904832,-2.186773,-1.142684\H,0,3.75239,1.33677 3,0.665889\C,0,3.209653,0.414834,0.905076\H,0,-3.596862,-3.237301,-0.4 7289\C,0,2.154015,-0.935658,-0.836589\H,0,5.130299,-0.623391,0.73265\C ,0,1.440005,-2.255293,-0.375147\C,0,-3.561291,-2.179975,-0.224264\C,0, 1.108155,1.227434,-0.122734\C,0,-0.162446,0.960867,-0.700791\C,0,3.675 991,-1.16339,-0.845215\N,0,2.033255,0.28186,0.009957\H,0,-3.44092,1.56 4928,0.738191\H,0,-0.241808,0.015845,-1.232269\H,0,1.76653,-0.705119,- 1.8316\H,0,3.786764,-1.647954,1.266132\C,0,4.063556,-0.824064,0.600116 \H,0,4.161668,-0.47295,-1.546347\H,0,-1.225563,1.408731,1.388162\C,0,- 4.718502,-1.401342,-0.316611\H,0,-1.032941,1.899118,-2.431691\C,0,-2.3 57298,-1.615779,0.19279\C,0,-2.294288,-0.250923,0.519398\H,0,-5.654149 ,-1.849361,-0.640711\C,0,1.349362,2.553926,0.562865\H,0,-1.469366,-2.2 33931,0.279211\C,0,-0.248183,3.473386,-1.163473\H,0,-5.568029,0.560728 ,-0.024377\C,0,-3.465767,0.518605,0.441526\C,0,-4.669807,-0.049343,0.0 23699\H,0,1.435326,2.376459,1.643609\C,0,0.265983,3.609087,0.271874\H, 0,2.328314,2.933789,0.239649\H,0,0.597063,3.573739,-1.859512\H,0,-0.57 083,3.494108,0.971557\H,0,0.683932,4.60602,0.451368\H,0,-0.949265,4.28 1334,-1.402094\\Version=EM64L-G09RevC.01\State=1-A\HF=-980.1767233\RMS D=8.303e-09\Dipole=0.8346572,4.1365437,-0.4562828\Quadrupole=16.712454 6,-10.4213808,-6.2910738,8.0139805,4.3775262,-0.7961818\PG=C01 [X(C18H 23N1O3)]\\@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 23 minutes 56.9 seconds. File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 7 11:53:56 2012.