Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/njm08/run/67980/Gau-27242.inp -scrdir=/home/njm08/run/67980/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27243. 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.3082009.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 anti +R HL TS step 2 -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97275 -0.13251 0.70804 H -2.64803 -3.07353 -2.01596 H -2.50047 2.29797 -0.17288 C -0.66684 3.43948 -0.3255 H -2.16703 -2.87035 -0.32124 C -3.68815 -1.44739 -0.94139 H -4.44716 -1.91252 -0.3101 H -4.16477 -1.13651 -1.87907 H -1.37221 1.97394 1.12375 H -1.01112 4.25517 0.32048 C 0.4921 0.80898 -0.91142 H 0.7667 0.03888 -1.62832 N -1.72388 -0.11025 -0.83558 H 0.8888 0.71087 1.41383 C -1.43705 2.16029 0.04167 C -0.91268 0.92736 -0.66402 O 0.1442 -1.1294 0.88684 C 1.30139 2.08864 -1.10693 H -3.65824 0.6711 -0.4259 C -3.07248 -0.22966 -0.23253 C -1.38321 -1.3339 -1.61777 C -3.07015 -0.40021 1.32664 H 1.10232 3.02863 0.84306 C 2.40988 -0.50463 0.45769 H 1.37514 4.16071 -0.47621 O -4.17325 -0.40412 1.84792 O -1.93423 -0.49103 1.95572 H -0.97442 -0.78218 1.40779 H -1.42789 -1.07785 -2.68508 C -2.47183 -2.33635 -1.22761 H -0.38857 -1.68605 -1.36464 C 0.84509 3.24033 -0.20374 H 1.21531 2.40556 -2.15745 H 2.36213 1.86889 -0.94751 H -0.91371 3.72896 -1.3564 C 5.09092 -1.22719 0.02847 C 3.45058 0.34729 0.85018 C 2.72976 -1.7346 -0.13396 C 4.05873 -2.09095 -0.35094 C 4.78361 -0.00945 0.63585 H 3.21716 1.28674 1.34642 H 1.92474 -2.41561 -0.39239 H 4.29329 -3.04927 -0.80731 H 5.57956 0.65974 0.95191 H 6.12734 -1.50846 -0.13789 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972754 -0.132505 0.708043 2 1 0 -2.648033 -3.073532 -2.015964 3 1 0 -2.500470 2.297969 -0.172882 4 6 0 -0.666837 3.439479 -0.325496 5 1 0 -2.167034 -2.870348 -0.321242 6 6 0 -3.688152 -1.447386 -0.941394 7 1 0 -4.447156 -1.912524 -0.310097 8 1 0 -4.164771 -1.136505 -1.879067 9 1 0 -1.372213 1.973939 1.123746 10 1 0 -1.011120 4.255168 0.320477 11 6 0 0.492103 0.808978 -0.911415 12 1 0 0.766702 0.038881 -1.628316 13 7 0 -1.723882 -0.110247 -0.835580 14 1 0 0.888795 0.710870 1.413826 15 6 0 -1.437045 2.160291 0.041671 16 6 0 -0.912683 0.927362 -0.664016 17 8 0 0.144201 -1.129395 0.886838 18 6 0 1.301393 2.088636 -1.106929 19 1 0 -3.658240 0.671098 -0.425904 20 6 0 -3.072479 -0.229657 -0.232532 21 6 0 -1.383211 -1.333902 -1.617767 22 6 0 -3.070154 -0.400206 1.326642 23 1 0 1.102321 3.028627 0.843059 24 6 0 2.409875 -0.504627 0.457687 25 1 0 1.375136 4.160707 -0.476214 26 8 0 -4.173254 -0.404121 1.847920 27 8 0 -1.934232 -0.491030 1.955718 28 1 0 -0.974416 -0.782184 1.407786 29 1 0 -1.427885 -1.077853 -2.685077 30 6 0 -2.471830 -2.336350 -1.227605 31 1 0 -0.388567 -1.686054 -1.364642 32 6 0 0.845092 3.240329 -0.203741 33 1 0 1.215313 2.405564 -2.157446 34 1 0 2.362125 1.868890 -0.947510 35 1 0 -0.913708 3.728955 -1.356403 36 6 0 5.090917 -1.227191 0.028466 37 6 0 3.450580 0.347285 0.850175 38 6 0 2.729763 -1.734597 -0.133958 39 6 0 4.058734 -2.090949 -0.350943 40 6 0 4.783613 -0.009445 0.635845 41 1 0 3.217160 1.286735 1.346419 42 1 0 1.924737 -2.415605 -0.392392 43 1 0 4.293287 -3.049267 -0.807313 44 1 0 5.579563 0.659740 0.951910 45 1 0 6.127343 -1.508457 -0.137889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 5.401847 0.000000 3 H 4.329725 5.680823 0.000000 4 C 4.063931 7.014423 2.165305 0.000000 5 H 4.291093 1.773338 5.181186 6.485717 0.000000 6 C 5.116014 2.209276 4.003609 5.778332 2.173295 7 H 5.794869 2.737657 4.640761 6.552479 2.473157 8 H 5.839120 2.464003 4.180500 5.965631 3.069851 9 H 3.179432 6.079676 1.749058 2.178455 5.117309 10 H 4.830904 7.864368 2.508425 1.095975 7.247132 11 C 1.933923 5.114134 3.423159 2.933595 4.577855 12 H 2.351681 4.636572 4.230388 3.913622 4.333459 13 N 3.107268 3.320906 2.615676 3.738728 2.842373 14 H 1.102933 6.212432 4.064928 3.590340 5.017337 15 C 3.392359 5.752674 1.093554 1.537646 5.096265 16 C 2.561393 4.565781 2.154262 2.546717 4.014161 17 O 1.308533 4.472415 4.456918 4.796055 3.135631 18 C 2.887143 6.562948 3.920514 2.511841 6.102361 19 H 4.835051 4.191785 2.012750 4.077071 3.844020 20 C 4.154279 3.383550 2.592228 4.388430 2.793018 21 C 3.521834 2.187384 4.065273 4.996831 2.157782 22 C 4.098711 4.300915 3.138990 4.821688 3.103667 23 H 3.166666 7.712037 3.813935 2.159685 6.844135 24 C 1.505480 6.188752 5.688906 5.063152 5.210707 25 H 4.471694 8.419675 4.310699 2.170838 7.874435 26 O 5.277736 4.937778 3.766051 5.638436 3.848696 27 O 3.183677 4.790938 3.553882 4.717958 3.301499 28 H 2.168685 4.446722 3.783477 4.573982 2.961808 29 H 4.262630 2.432942 4.342550 5.152970 3.057302 30 C 4.524249 1.093615 4.752912 6.118170 1.095239 31 H 2.926215 2.730293 4.663997 5.237208 2.377852 32 C 3.496235 7.439820 3.475885 1.529841 6.813742 33 H 3.835578 6.705666 4.213919 2.822678 6.530480 34 H 2.945639 7.118343 4.942569 3.468178 6.585277 35 H 4.767761 7.051009 2.442592 1.098868 6.796557 36 C 4.315024 8.214622 8.372362 7.419894 7.449840 37 C 2.527849 7.557104 6.345613 5.281760 6.578979 38 C 2.522448 5.852810 6.604426 6.192305 5.030271 39 C 3.805289 6.979863 7.894141 7.274428 6.274435 40 C 3.813529 8.464637 7.683493 6.521247 7.577089 41 H 2.731140 8.044752 6.001847 4.745001 7.003712 42 H 2.707356 4.896844 6.469036 6.403338 4.117577 43 H 4.672231 7.045804 8.668943 8.181614 6.481051 44 H 4.680792 9.509939 8.320810 6.955302 8.607683 45 H 5.401725 9.109547 9.430231 8.407030 8.407440 6 7 8 9 10 6 C 0.000000 7 H 1.091319 0.000000 8 H 1.096833 1.773024 0.000000 9 H 4.618857 5.159048 5.146856 0.000000 10 H 6.424791 7.088328 6.622209 2.445329 0.000000 11 C 4.750433 5.671370 5.138845 2.995778 3.956446 12 H 4.746217 5.721014 5.075809 3.986634 4.973482 13 N 2.378549 3.307651 2.846052 2.882093 4.571799 14 H 5.581539 6.190838 6.308286 2.606079 4.167390 15 C 4.364543 5.076646 4.690265 1.099917 2.155842 16 C 3.663277 4.547825 4.038808 2.121929 3.471773 17 O 4.257990 4.809002 5.120305 3.462126 5.536158 18 C 6.117713 7.049116 6.393487 3.483854 3.475495 19 H 2.180504 2.703868 2.373960 3.053642 4.517730 20 C 1.537661 2.174349 2.174064 3.096164 4.966757 21 C 2.404810 3.381207 2.800771 4.296257 5.927305 22 C 2.573421 2.619571 3.466539 2.925873 5.188882 23 H 6.794674 7.519404 7.245727 2.704528 2.498825 24 C 6.327097 7.042055 7.006116 4.570680 5.863248 25 H 7.569940 8.414916 7.792241 3.858724 2.517510 26 O 3.017283 2.647138 3.798275 3.745054 5.834479 27 O 3.519106 3.670061 4.483026 2.661600 5.104169 28 H 3.650411 4.035928 4.594269 2.799131 5.153494 29 H 2.878505 3.931056 2.853706 4.880949 6.135810 30 C 1.533497 2.218865 2.174875 5.031560 6.926640 31 H 3.335171 4.199464 3.850500 4.533782 6.206877 32 C 6.562706 7.387225 6.860184 2.877917 2.179501 33 H 6.353580 7.356775 6.447407 4.200930 3.810268 34 H 6.899534 7.814838 7.245728 4.271582 4.322140 35 H 5.887638 6.738419 5.874971 3.072694 1.760203 36 C 8.835223 9.568654 9.450644 7.295130 8.208312 37 C 7.575755 8.296216 8.224595 5.097075 5.954737 38 C 6.474880 7.181285 7.137067 5.671090 7.076581 39 C 7.795964 8.507859 8.418560 6.942133 8.150302 40 C 8.736484 9.472255 9.363152 6.485835 7.201758 41 H 7.771283 8.468828 8.412417 4.645877 5.267115 42 H 5.722183 6.392252 6.397531 5.695318 7.323022 43 H 8.141706 8.828066 8.737623 7.814056 9.097440 44 H 9.690981 10.428053 10.304997 7.076993 7.534117 45 H 9.848517 10.583617 10.444983 8.364338 9.186247 11 12 13 14 15 11 C 0.000000 12 H 1.087383 0.000000 13 N 2.400274 2.617953 0.000000 14 H 2.360876 3.117868 3.544029 0.000000 15 C 2.540872 3.485074 2.450956 3.064827 0.000000 16 C 1.431309 2.130635 1.328198 2.758554 1.514286 17 O 2.666841 2.842248 2.737722 2.053950 3.746556 18 C 1.526663 2.181567 3.749801 2.902186 2.970431 19 H 4.180918 4.628780 2.126047 4.905274 2.714780 20 C 3.774373 4.093853 1.482106 4.391671 2.908897 21 C 2.933883 2.550837 1.491712 4.305074 3.868594 22 C 4.377294 4.862719 2.563538 4.112830 3.297626 23 H 2.894372 3.893445 4.545083 2.396532 2.800823 24 C 2.697749 2.710503 4.349255 2.169175 4.698260 25 H 3.493313 4.322844 5.289055 3.963604 3.489732 26 O 5.554376 6.056701 3.645128 5.201537 4.162401 27 O 3.974616 4.518977 2.824993 3.115717 3.307608 28 H 3.171934 3.594935 2.458839 2.387635 3.276958 29 H 3.223719 2.679562 2.108202 5.036620 4.233298 30 C 4.333355 4.036134 2.380892 5.249429 4.785564 31 H 2.684433 2.092743 2.132168 3.885458 4.227457 32 C 2.556731 3.504972 4.269099 3.002765 2.536702 33 H 2.150515 2.466256 4.088460 3.966432 3.454168 34 H 2.149814 2.521469 4.541472 3.014568 3.936634 35 H 3.271175 4.063786 3.958170 4.475715 2.165456 36 C 5.116488 4.800698 6.959571 4.830438 7.354556 37 C 3.474039 3.666229 5.461333 2.648139 5.275372 38 C 3.475822 3.038411 4.792258 3.430030 5.706425 39 C 4.630827 4.123752 6.131615 4.584006 6.959222 40 C 4.634748 4.611327 6.672537 4.036547 6.614936 41 H 3.570995 4.051041 5.579119 2.399468 4.911934 42 H 3.566477 2.982123 4.338607 3.756387 5.694630 43 H 5.417185 4.758940 6.696638 5.537387 7.790826 44 H 5.420009 5.496059 7.558327 4.713734 7.232771 45 H 6.142050 5.775128 8.005217 5.897085 8.409038 16 17 18 19 20 16 C 0.000000 17 O 2.784313 0.000000 18 C 2.539067 3.958525 0.000000 19 H 2.767752 4.407224 5.202996 0.000000 20 C 2.487889 3.522719 5.026908 1.091727 0.000000 21 C 2.498870 2.940724 4.379706 3.258269 2.447827 22 C 3.221775 3.325240 5.588115 2.136576 1.568476 23 H 3.278236 4.267207 2.173860 5.461790 5.403912 24 C 3.787902 2.389097 3.225177 6.243803 5.532469 25 H 3.965338 5.599847 2.167191 6.124931 6.254275 26 O 4.325967 4.482200 6.701994 2.567413 2.360175 27 O 3.149350 2.422787 5.148180 3.161466 2.480395 28 H 2.686768 1.281892 4.443502 3.560528 2.719889 29 H 2.893269 3.902908 4.468351 3.624524 3.072312 30 C 3.660654 3.573685 5.816552 3.330921 2.406056 31 H 2.755997 2.379679 4.143750 4.138618 3.256708 32 C 2.941333 4.557971 1.533087 5.189442 5.233450 33 H 2.990616 4.786531 1.100654 5.455101 5.388399 34 H 3.419241 4.156168 1.094922 6.160485 5.869413 35 H 2.885884 5.454802 2.767590 4.212929 4.646933 36 C 6.415983 5.021590 5.161814 8.964246 8.228258 37 C 4.654818 3.621335 3.388446 7.229699 6.637425 38 C 4.542510 2.844895 4.195715 6.832217 5.995046 39 C 5.824363 4.216664 5.063929 8.196719 7.371067 40 C 5.917350 4.779271 4.423241 8.535533 7.907007 41 H 4.607234 3.935985 3.214362 7.126799 6.659736 42 H 4.393195 2.541864 4.602967 6.379537 5.456747 43 H 6.552575 4.875548 5.953087 8.787114 7.907913 44 H 6.695677 5.722622 4.958155 9.339995 8.777913 45 H 7.468065 6.082084 6.096549 10.029509 9.288757 21 22 23 24 25 21 C 0.000000 22 C 3.519533 0.000000 23 H 5.591529 5.422204 0.000000 24 C 4.402580 5.549478 3.787096 0.000000 25 H 6.253187 6.619125 1.759692 4.869106 0.000000 26 O 4.545307 1.220072 6.373790 6.729074 7.551416 27 O 3.712661 1.301654 4.779817 4.595166 6.205229 28 H 3.102495 2.131809 4.376532 3.526067 5.788093 29 H 1.098502 4.387498 5.976024 4.993391 6.338652 30 C 1.530431 3.260494 6.770907 5.479641 7.587851 31 H 1.085081 4.010901 5.415248 3.542306 6.171269 32 C 5.280946 5.561000 1.098533 4.112266 1.096487 33 H 4.585541 6.194872 3.066595 4.090857 2.435695 34 H 4.973395 6.311119 2.477546 2.758703 2.539428 35 H 5.091293 5.375775 3.064713 5.679819 2.489970 36 C 6.681003 8.304953 5.889350 2.809682 6.564387 37 C 5.681783 6.580709 3.564262 1.401024 4.539710 38 C 4.390763 6.128049 5.127517 1.401855 6.058611 39 C 5.638504 7.516246 6.031258 2.426734 6.804454 40 C 6.697960 7.893767 4.777523 2.431374 5.499505 41 H 6.067747 6.509722 2.785696 2.156509 3.869723 42 H 3.689735 5.653835 5.642904 2.147051 6.599770 43 H 5.985143 8.111199 7.060226 3.409202 7.785175 44 H 7.684925 8.722472 5.066475 3.412760 5.654513 45 H 7.656953 9.379074 6.840924 3.896403 7.405225 26 27 28 29 30 26 O 0.000000 27 O 2.243300 0.000000 28 H 3.251033 1.142912 0.000000 29 H 5.342193 4.705075 4.128508 0.000000 30 C 4.010886 3.718570 3.406313 2.190402 0.000000 31 H 5.127159 3.852526 2.974316 1.787076 2.186698 32 C 6.532620 5.129420 4.699813 5.474500 6.568837 33 H 7.278320 5.935319 5.259993 4.404439 6.078271 34 H 7.462720 5.697073 4.869098 5.105547 6.413238 35 H 6.162357 5.460759 5.291011 5.013497 6.263566 36 C 9.476957 7.321813 6.236090 7.062606 7.746166 37 C 7.725474 5.560683 4.600785 6.190997 6.825980 38 C 7.304085 5.259853 4.123713 4.921947 5.349275 39 C 8.685966 6.617860 5.489863 6.047936 6.593711 40 C 9.047119 6.863194 5.860710 7.124095 7.844003 41 H 7.597942 5.483478 4.674773 6.589437 7.219207 42 H 6.800776 4.910117 3.783357 4.276220 4.475898 43 H 9.259016 7.277425 6.147766 6.335951 6.815549 44 H 9.851501 7.667400 6.726188 8.084011 8.862944 45 H 10.548237 8.390908 7.304216 7.984676 8.707391 31 32 33 34 35 31 H 0.000000 32 C 5.209497 0.000000 33 H 4.465681 2.156585 0.000000 34 H 4.514192 2.176103 1.751326 0.000000 35 H 5.440419 2.158880 2.631685 3.789211 0.000000 36 C 5.672394 6.167632 5.744165 4.240820 7.908019 37 C 4.876365 4.033486 4.275361 2.594550 5.945729 38 C 3.352748 5.320408 4.850670 3.712431 6.679794 39 C 4.579303 6.226692 5.618463 4.349103 7.720584 40 C 5.793480 5.174735 5.134930 3.449458 7.099588 41 H 5.402647 3.441836 4.187629 2.516366 5.507609 42 H 2.613215 5.761147 5.182892 4.342391 6.836791 43 H 4.908026 7.198150 6.407181 5.285576 8.564963 44 H 6.818192 5.514543 5.635838 3.927053 7.543935 45 H 6.632763 7.103343 6.597440 5.122385 8.859552 36 37 38 39 40 36 C 0.000000 37 C 2.417620 0.000000 38 C 2.420515 2.412950 0.000000 39 C 1.398367 2.785233 1.392923 0.000000 40 C 1.395081 1.396485 2.790528 2.414924 0.000000 41 H 3.401145 1.087800 3.399635 3.872729 2.153781 42 H 3.407953 3.392010 1.085646 2.158949 3.875571 43 H 2.157476 3.872207 2.150900 1.087043 3.400536 44 H 2.156857 2.154193 3.877282 3.402446 1.086850 45 H 1.086721 3.403690 3.405100 2.159591 2.156690 41 42 43 44 45 41 H 0.000000 42 H 4.289655 0.000000 43 H 4.959589 2.486708 0.000000 44 H 2.475825 4.962121 4.301872 0.000000 45 H 4.299469 4.306923 2.487164 2.487730 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 6 0 0.972754 -0.132505 0.708043 2 1 0 -2.648033 -3.073532 -2.015964 3 1 0 -2.500470 2.297969 -0.172882 4 6 0 -0.666837 3.439479 -0.325496 5 1 0 -2.167034 -2.870348 -0.321242 6 6 0 -3.688152 -1.447386 -0.941394 7 1 0 -4.447156 -1.912524 -0.310097 8 1 0 -4.164771 -1.136505 -1.879067 9 1 0 -1.372213 1.973939 1.123746 10 1 0 -1.011120 4.255168 0.320477 11 6 0 0.492103 0.808978 -0.911415 12 1 0 0.766702 0.038881 -1.628316 13 7 0 -1.723882 -0.110247 -0.835580 14 1 0 0.888795 0.710870 1.413826 15 6 0 -1.437045 2.160291 0.041671 16 6 0 -0.912683 0.927362 -0.664016 17 8 0 0.144201 -1.129395 0.886838 18 6 0 1.301393 2.088636 -1.106929 19 1 0 -3.658240 0.671098 -0.425904 20 6 0 -3.072479 -0.229657 -0.232532 21 6 0 -1.383211 -1.333902 -1.617767 22 6 0 -3.070154 -0.400206 1.326642 23 1 0 1.102321 3.028627 0.843059 24 6 0 2.409875 -0.504627 0.457687 25 1 0 1.375136 4.160707 -0.476214 26 8 0 -4.173254 -0.404121 1.847920 27 8 0 -1.934232 -0.491030 1.955718 28 1 0 -0.974416 -0.782184 1.407786 29 1 0 -1.427885 -1.077853 -2.685077 30 6 0 -2.471830 -2.336350 -1.227605 31 1 0 -0.388567 -1.686054 -1.364642 32 6 0 0.845092 3.240329 -0.203741 33 1 0 1.215313 2.405564 -2.157446 34 1 0 2.362125 1.868890 -0.947510 35 1 0 -0.913708 3.728955 -1.356403 36 6 0 5.090917 -1.227191 0.028466 37 6 0 3.450580 0.347285 0.850175 38 6 0 2.729763 -1.734597 -0.133958 39 6 0 4.058734 -2.090949 -0.350943 40 6 0 4.783613 -0.009445 0.635845 41 1 0 3.217160 1.286735 1.346419 42 1 0 1.924737 -2.415605 -0.392392 43 1 0 4.293287 -3.049267 -0.807313 44 1 0 5.579563 0.659740 0.951910 45 1 0 6.127343 -1.508457 -0.137889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4657404 0.1992408 0.1685906 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 1916.2568827136 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=2539362133. Error on total polarization charges = 0.01011 SCF Done: E(RB3LYP) = -980.184992959 A.U. after 14 cycles Convg = 0.4030D-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 -- -19.14406 -19.11675 -19.11169 -14.40511 -10.30524 Alpha occ. eigenvalues -- -10.26824 -10.26058 -10.24152 -10.22820 -10.20437 Alpha occ. eigenvalues -- -10.19918 -10.19706 -10.19667 -10.19495 -10.19278 Alpha occ. eigenvalues -- -10.19221 -10.19189 -10.19135 -10.18947 -10.18907 Alpha occ. eigenvalues -- -10.18674 -10.18363 -1.06752 -1.00757 -0.98758 Alpha occ. eigenvalues -- -0.97881 -0.85574 -0.85060 -0.80774 -0.77089 Alpha occ. eigenvalues -- -0.76017 -0.74573 -0.74424 -0.73415 -0.65977 Alpha occ. eigenvalues -- -0.64779 -0.63386 -0.61093 -0.60578 -0.59042 Alpha occ. eigenvalues -- -0.57917 -0.57243 -0.55137 -0.53217 -0.51842 Alpha occ. eigenvalues -- -0.51166 -0.47812 -0.47006 -0.46425 -0.45954 Alpha occ. eigenvalues -- -0.45455 -0.44824 -0.44096 -0.43627 -0.43163 Alpha occ. eigenvalues -- -0.42465 -0.41904 -0.41709 -0.41443 -0.40885 Alpha occ. eigenvalues -- -0.40170 -0.39333 -0.38800 -0.37083 -0.36114 Alpha occ. eigenvalues -- -0.35649 -0.35557 -0.35394 -0.34806 -0.34235 Alpha occ. eigenvalues -- -0.33533 -0.32686 -0.32336 -0.31909 -0.30852 Alpha occ. eigenvalues -- -0.28721 -0.26384 -0.25352 -0.25332 -0.24535 Alpha occ. eigenvalues -- -0.21923 Alpha virt. eigenvalues -- -0.05718 -0.00414 0.00406 0.02128 0.07351 Alpha virt. eigenvalues -- 0.09001 0.09297 0.10136 0.10533 0.11150 Alpha virt. eigenvalues -- 0.11982 0.12637 0.13316 0.14117 0.14415 Alpha virt. eigenvalues -- 0.14804 0.15328 0.15810 0.16282 0.16725 Alpha virt. eigenvalues -- 0.17282 0.17613 0.17996 0.18594 0.19302 Alpha virt. eigenvalues -- 0.19702 0.20386 0.21286 0.21690 0.22012 Alpha virt. eigenvalues -- 0.23007 0.23310 0.23861 0.24123 0.25075 Alpha virt. eigenvalues -- 0.26292 0.26848 0.27748 0.28761 0.29125 Alpha virt. eigenvalues -- 0.29923 0.30490 0.31011 0.33761 0.34227 Alpha virt. eigenvalues -- 0.35034 0.36493 0.37566 0.38575 0.45877 Alpha virt. eigenvalues -- 0.48327 0.49253 0.49382 0.49824 0.50831 Alpha virt. eigenvalues -- 0.50986 0.52482 0.52575 0.53530 0.53871 Alpha virt. eigenvalues -- 0.54757 0.55645 0.55745 0.56905 0.57454 Alpha virt. eigenvalues -- 0.58165 0.58720 0.58967 0.59383 0.59980 Alpha virt. eigenvalues -- 0.60346 0.60996 0.61628 0.61966 0.62885 Alpha virt. eigenvalues -- 0.64037 0.64581 0.65257 0.65581 0.66192 Alpha virt. eigenvalues -- 0.66292 0.67144 0.68036 0.69157 0.70054 Alpha virt. eigenvalues -- 0.70791 0.71389 0.73885 0.76243 0.76843 Alpha virt. eigenvalues -- 0.77650 0.78471 0.78805 0.79668 0.81460 Alpha virt. eigenvalues -- 0.82574 0.83398 0.83943 0.84250 0.84563 Alpha virt. eigenvalues -- 0.84959 0.85470 0.85621 0.86012 0.86896 Alpha virt. eigenvalues -- 0.87330 0.88045 0.89091 0.89337 0.90475 Alpha virt. eigenvalues -- 0.91073 0.92045 0.92844 0.93027 0.93845 Alpha virt. eigenvalues -- 0.93944 0.94703 0.95257 0.96486 0.97008 Alpha virt. eigenvalues -- 0.97685 0.98094 0.99897 1.00465 1.01607 Alpha virt. eigenvalues -- 1.03665 1.04160 1.05818 1.07699 1.07941 Alpha virt. eigenvalues -- 1.09122 1.09805 1.11570 1.12237 1.12355 Alpha virt. eigenvalues -- 1.13573 1.15934 1.16974 1.18027 1.19854 Alpha virt. eigenvalues -- 1.21749 1.23405 1.24942 1.25565 1.26771 Alpha virt. eigenvalues -- 1.28515 1.31185 1.33423 1.34236 1.35894 Alpha virt. eigenvalues -- 1.38374 1.42313 1.43136 1.43664 1.44081 Alpha virt. eigenvalues -- 1.45260 1.46033 1.47025 1.48024 1.48454 Alpha virt. eigenvalues -- 1.49114 1.50722 1.51416 1.52814 1.55749 Alpha virt. eigenvalues -- 1.58404 1.60665 1.61528 1.63279 1.66532 Alpha virt. eigenvalues -- 1.67208 1.68348 1.69746 1.72861 1.74582 Alpha virt. eigenvalues -- 1.75253 1.76268 1.77767 1.78907 1.79754 Alpha virt. eigenvalues -- 1.80475 1.81199 1.81672 1.82572 1.83166 Alpha virt. eigenvalues -- 1.84926 1.85589 1.87226 1.87997 1.89322 Alpha virt. eigenvalues -- 1.90270 1.90598 1.91950 1.92329 1.93407 Alpha virt. eigenvalues -- 1.93997 1.94590 1.96051 1.96598 1.98141 Alpha virt. eigenvalues -- 1.98614 1.99551 2.00197 2.01874 2.03163 Alpha virt. eigenvalues -- 2.03527 2.04704 2.05107 2.06868 2.08319 Alpha virt. eigenvalues -- 2.09247 2.10263 2.12469 2.13728 2.14389 Alpha virt. eigenvalues -- 2.15096 2.15179 2.16946 2.18006 2.20231 Alpha virt. eigenvalues -- 2.20999 2.23082 2.25158 2.25690 2.26103 Alpha virt. eigenvalues -- 2.30356 2.30626 2.31104 2.31787 2.34668 Alpha virt. eigenvalues -- 2.35789 2.36627 2.38118 2.38480 2.39688 Alpha virt. eigenvalues -- 2.42423 2.44317 2.45147 2.47367 2.49108 Alpha virt. eigenvalues -- 2.51713 2.52407 2.53298 2.54253 2.56399 Alpha virt. eigenvalues -- 2.58254 2.58638 2.60166 2.61225 2.63597 Alpha virt. eigenvalues -- 2.65581 2.66997 2.68785 2.69813 2.72590 Alpha virt. eigenvalues -- 2.72934 2.74663 2.74721 2.75586 2.76684 Alpha virt. eigenvalues -- 2.78067 2.82085 2.83767 2.90493 2.92260 Alpha virt. eigenvalues -- 2.94697 2.97933 3.01116 3.05582 3.09942 Alpha virt. eigenvalues -- 3.16219 3.19476 3.41177 3.95763 3.99862 Alpha virt. eigenvalues -- 4.09170 4.12356 4.12925 4.16205 4.17754 Alpha virt. eigenvalues -- 4.22283 4.24476 4.28441 4.33785 4.35403 Alpha virt. eigenvalues -- 4.39098 4.44711 4.46899 4.48575 4.51986 Alpha virt. eigenvalues -- 4.55651 4.63805 4.64589 4.71307 4.73682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902688 -0.000004 0.000104 -0.000633 -0.000076 0.000015 2 H -0.000004 0.537236 0.000000 0.000000 -0.029529 -0.025993 3 H 0.000104 0.000000 0.536865 -0.028572 0.000000 0.000091 4 C -0.000633 0.000000 -0.028572 5.006250 0.000000 -0.000006 5 H -0.000076 -0.029529 0.000000 0.000000 0.556179 -0.038504 6 C 0.000015 -0.025993 0.000091 -0.000006 -0.038504 5.063284 7 H 0.000000 -0.000045 0.000003 0.000000 -0.004889 0.369280 8 H 0.000001 -0.005528 -0.000023 0.000000 0.004779 0.374685 9 H 0.000192 0.000000 -0.028704 -0.029517 -0.000002 0.000026 10 H -0.000015 0.000000 -0.001669 0.372656 0.000000 0.000000 11 C 0.174691 0.000005 0.004426 -0.016046 -0.000053 -0.000227 12 H -0.018669 0.000008 -0.000149 0.000083 0.000014 -0.000021 13 N -0.011978 0.003218 -0.007213 0.002455 -0.001178 -0.047970 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0.004478 0.004430 37 C 5.021019 -0.050136 -0.045948 0.511071 0.357080 0.006527 38 C -0.050136 5.006946 0.506237 -0.044383 0.005996 0.355414 39 C -0.045948 0.506237 4.909643 -0.027992 0.000332 -0.045084 40 C 0.511071 -0.044383 -0.027992 4.891695 -0.043108 0.000242 41 H 0.357080 0.005996 0.000332 -0.043108 0.575553 -0.000151 42 H 0.006527 0.355414 -0.045084 0.000242 -0.000151 0.570824 43 H 0.000788 -0.040157 0.361867 0.004521 0.000016 -0.004717 44 H -0.038494 0.000749 0.004503 0.360672 -0.004947 0.000016 45 H 0.004768 0.004470 -0.042071 -0.042009 -0.000165 -0.000156 43 44 45 1 C -0.000162 -0.000151 0.000006 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 C -0.000001 0.000001 0.000000 12 H 0.000005 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 14 H 0.000003 0.000002 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 O 0.000003 0.000000 0.000000 18 C 0.000000 -0.000001 0.000000 19 H 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 23 H 0.000000 -0.000001 0.000000 24 C 0.003378 0.003370 0.000595 25 H 0.000000 0.000000 0.000000 26 O 0.000000 0.000000 0.000000 27 O 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 32 C 0.000000 -0.000001 0.000000 33 H 0.000000 0.000000 0.000000 34 H -0.000001 -0.000012 0.000000 35 H 0.000000 0.000000 0.000000 36 C -0.042140 -0.041783 0.362668 37 C 0.000788 -0.038494 0.004768 38 C -0.040157 0.000749 0.004470 39 C 0.361867 0.004503 -0.042071 40 C 0.004521 0.360672 -0.042009 41 H 0.000016 -0.004947 -0.000165 42 H -0.004717 0.000016 -0.000156 43 H 0.574739 -0.000172 -0.005208 44 H -0.000172 0.572897 -0.005223 45 H -0.005208 -0.005223 0.574839 Mulliken atomic charges: 1 1 C 0.112967 2 H 0.172003 3 H 0.183543 4 C -0.268182 5 H 0.168865 6 C -0.299612 7 H 0.176956 8 H 0.169196 9 H 0.195432 10 H 0.153268 11 C -0.258590 12 H 0.170183 13 N -0.417313 14 H 0.131777 15 C -0.366482 16 C 0.407912 17 O -0.662023 18 C -0.278279 19 H 0.198151 20 C -0.074887 21 C -0.127330 22 C 0.601718 23 H 0.147327 24 C 0.144355 25 H 0.147784 26 O -0.541875 27 O -0.652572 28 H 0.490260 29 H 0.179421 30 C -0.312418 31 H 0.204026 32 C -0.277214 33 H 0.152365 34 H 0.153918 35 H 0.152460 36 C -0.142791 37 C -0.199277 38 C -0.187400 39 C -0.145875 40 C -0.147514 41 H 0.150391 42 H 0.152062 43 H 0.147237 44 H 0.148572 45 H 0.147487 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.244744 4 C 0.037546 6 C 0.046539 11 C -0.088407 13 N -0.417313 15 C 0.012493 16 C 0.407912 17 O -0.662023 18 C 0.028004 20 C 0.123264 21 C 0.256117 22 C 0.601718 24 C 0.144355 26 O -0.541875 27 O -0.162312 30 C 0.028450 32 C 0.017897 36 C 0.004696 37 C -0.048886 38 C -0.035338 39 C 0.001362 40 C 0.001058 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 6823.7340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5115 Y= 3.2959 Z= -8.3381 Tot= 9.6290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -138.3773 YY= -117.7525 ZZ= -138.7855 XY= -0.9214 XZ= 21.8796 YZ= 9.4030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7389 YY= 13.8859 ZZ= -7.1470 XY= -0.9214 XZ= 21.8796 YZ= 9.4030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 118.1280 YYY= 1.8581 ZZZ= -28.1295 XYY= -14.7939 XXY= 0.2425 XXZ= -77.9675 XZZ= 16.1065 YZZ= 5.1094 YYZ= -10.8973 XYZ= -1.9537 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5940.0860 YYYY= -2173.8935 ZZZZ= -962.4635 XXXY= -59.8655 XXXZ= 309.5100 YYYX= 3.7576 YYYZ= 23.3915 ZZZX= 71.2183 ZZZY= 23.3991 XXYY= -1272.5795 XXZZ= -1300.6127 YYZZ= -519.0325 XXYZ= 88.8790 YYXZ= -18.9968 ZZXY= 12.9647 N-N= 1.916256882714D+03 E-N=-6.111380008961D+03 KE= 9.709669692644D+02 1\1\GINC-CX1-1-11-1\SP\RB3LYP\6-31G(d)\C18H23N1O3\NJM08\07-Dec-2012\0\ \# B3LYP/6-31G* scrf=(cpcm,solvent=DiMethylSulfoxide)\\2-HoukListInter Aldol-Ph anti +R HL TS step 2\\0,1\C,0,0.972754,-0.132505,0.708043\H,0 ,-2.648033,-3.073532,-2.015964\H,0,-2.50047,2.297969,-0.172882\C,0,-0. 666837,3.439479,-0.325496\H,0,-2.167034,-2.870348,-0.321242\C,0,-3.688 152,-1.447386,-0.941394\H,0,-4.447156,-1.912524,-0.310097\H,0,-4.16477 1,-1.136505,-1.879067\H,0,-1.372213,1.973939,1.123746\H,0,-1.01112,4.2 55168,0.320477\C,0,0.492103,0.808978,-0.911415\H,0,0.766702,0.038881,- 1.628316\N,0,-1.723882,-0.110247,-0.83558\H,0,0.888795,0.71087,1.41382 6\C,0,-1.437045,2.160291,0.041671\C,0,-0.912683,0.927362,-0.664016\O,0 ,0.144201,-1.129395,0.886838\C,0,1.301393,2.088636,-1.106929\H,0,-3.65 824,0.671098,-0.425904\C,0,-3.072479,-0.229657,-0.232532\C,0,-1.383211 ,-1.333902,-1.617767\C,0,-3.070154,-0.400206,1.326642\H,0,1.102321,3.0 28627,0.843059\C,0,2.409875,-0.504627,0.457687\H,0,1.375136,4.160707,- 0.476214\O,0,-4.173254,-0.404121,1.84792\O,0,-1.934232,-0.49103,1.9557 18\H,0,-0.974416,-0.782184,1.407786\H,0,-1.427885,-1.077853,-2.685077\ C,0,-2.47183,-2.33635,-1.227605\H,0,-0.388567,-1.686054,-1.364642\C,0, 0.845092,3.240329,-0.203741\H,0,1.215313,2.405564,-2.157446\H,0,2.3621 25,1.86889,-0.94751\H,0,-0.913708,3.728955,-1.356403\C,0,5.090917,-1.2 27191,0.028466\C,0,3.45058,0.347285,0.850175\C,0,2.729763,-1.734597,-0 .133958\C,0,4.058734,-2.090949,-0.350943\C,0,4.783613,-0.009445,0.6358 45\H,0,3.21716,1.286735,1.346419\H,0,1.924737,-2.415605,-0.392392\H,0, 4.293287,-3.049267,-0.807313\H,0,5.579563,0.65974,0.95191\H,0,6.127343 ,-1.508457,-0.137889\\Version=EM64L-G09RevC.01\State=1-A\HF=-980.18499 3\RMSD=4.030e-09\Dipole=1.3815214,1.2967164,-3.2804438\Quadrupole=-5.0 101846,10.3238288,-5.3136442,-0.6850104,16.2669548,6.9909051\PG=C01 [X (C18H23N1O3)]\\@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 19 minutes 47.7 seconds. File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 7 11:50:34 2012.