Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/njm08/run/67985/Gau-21084.inp -scrdir=/home/njm08/run/67985/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 21085. 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.3082039.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 +S HL TS step 2 ------------------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O 0.75082 -2.267 0.69358 H 0.35796 -1.28054 1.18294 O 1.54782 -3.17153 -1.19533 C -0.99732 0.39303 0.99676 H -1.98545 1.83151 -1.4039 H 2.87137 0.50445 1.93181 C -0.92935 2.11257 -1.33015 O -0.12315 -0.26839 1.70606 H 3.8836 -2.23928 -1.10667 H 3.8181 1.28252 0.64031 C 3.22386 0.39963 0.90249 H -3.60164 -3.27229 -0.34709 C 2.16175 -0.92966 -0.8555 H 3.67698 -1.68622 1.30285 C 1.40563 -2.23266 -0.42522 C -3.5534 -2.20494 -0.14827 C 1.13125 1.23748 -0.13985 C -0.1498 0.96443 -0.69673 C 3.67634 -1.20988 -0.81352 N 2.05499 0.29033 -0.00864 H -3.38516 1.58138 0.6264 H -0.22663 0.03364 -1.25595 H 1.81419 -0.68582 -1.86153 H 5.09345 -0.73544 0.81836 C 4.02407 -0.88337 0.64441 H 4.20763 -0.53492 -1.49639 H -1.20006 1.40327 1.38161 C -4.69653 -1.41468 -0.29629 H -0.58268 2.24868 -2.36579 C -2.34696 -1.63916 0.26085 C -2.26681 -0.26175 0.52225 H -5.63427 -1.86363 -0.61302 C 1.34171 2.57297 0.53533 H -1.47014 -2.26548 0.3881 C -0.77838 3.43915 -0.57234 H -5.51817 0.57286 -0.11582 C -3.42425 0.52095 0.38578 C -4.63087 -0.04797 -0.02253 H 0.90464 2.50601 1.54364 C 0.69158 3.72579 -0.25303 H 2.40584 2.77764 0.67668 H -1.35085 3.40693 0.36411 H 1.24826 3.87595 -1.18841 H 0.792 4.65289 0.32342 H -1.20289 4.25729 -1.1663 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.750817 -2.266998 0.693580 2 1 0 0.357961 -1.280537 1.182938 3 8 0 1.547821 -3.171533 -1.195326 4 6 0 -0.997324 0.393031 0.996757 5 1 0 -1.985453 1.831514 -1.403902 6 1 0 2.871373 0.504453 1.931814 7 6 0 -0.929348 2.112573 -1.330146 8 8 0 -0.123148 -0.268389 1.706062 9 1 0 3.883604 -2.239277 -1.106671 10 1 0 3.818103 1.282524 0.640312 11 6 0 3.223860 0.399631 0.902487 12 1 0 -3.601638 -3.272285 -0.347087 13 6 0 2.161752 -0.929658 -0.855500 14 1 0 3.676983 -1.686223 1.302845 15 6 0 1.405634 -2.232658 -0.425220 16 6 0 -3.553403 -2.204942 -0.148265 17 6 0 1.131245 1.237484 -0.139850 18 6 0 -0.149801 0.964429 -0.696727 19 6 0 3.676336 -1.209879 -0.813523 20 7 0 2.054992 0.290327 -0.008643 21 1 0 -3.385158 1.581380 0.626396 22 1 0 -0.226627 0.033635 -1.255949 23 1 0 1.814191 -0.685818 -1.861534 24 1 0 5.093454 -0.735439 0.818362 25 6 0 4.024070 -0.883368 0.644409 26 1 0 4.207628 -0.534917 -1.496389 27 1 0 -1.200060 1.403274 1.381606 28 6 0 -4.696534 -1.414678 -0.296294 29 1 0 -0.582679 2.248682 -2.365788 30 6 0 -2.346959 -1.639162 0.260847 31 6 0 -2.266814 -0.261746 0.522247 32 1 0 -5.634272 -1.863628 -0.613020 33 6 0 1.341710 2.572968 0.535334 34 1 0 -1.470140 -2.265475 0.388101 35 6 0 -0.778378 3.439147 -0.572339 36 1 0 -5.518172 0.572861 -0.115821 37 6 0 -3.424252 0.520952 0.385777 38 6 0 -4.630871 -0.047972 -0.022526 39 1 0 0.904636 2.506014 1.543640 40 6 0 0.691582 3.725785 -0.253030 41 1 0 2.405839 2.777642 0.676675 42 1 0 -1.350848 3.406928 0.364109 43 1 0 1.248256 3.875954 -1.188406 44 1 0 0.791999 4.652887 0.323418 45 1 0 -1.202886 4.257294 -1.166301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 1.169150 0.000000 3 O 2.240840 3.263092 0.000000 4 C 3.197447 2.161548 4.897868 0.000000 5 H 5.355782 4.676344 6.128459 2.967962 0.000000 6 H 3.702826 3.172419 5.004365 3.981653 6.039607 7 C 5.108724 4.414289 5.837493 2.894119 1.095350 8 O 2.404864 1.236757 4.431527 1.305670 4.189230 9 H 3.613312 4.311804 2.516514 5.931013 7.148812 10 H 4.691502 4.340081 5.325633 4.909846 6.177497 11 C 3.642869 3.333916 4.468013 4.222242 5.874237 12 H 4.586660 4.688972 5.219826 4.692857 5.456893 13 C 2.485732 2.744450 2.349127 3.893600 5.012397 14 H 3.044824 3.345873 3.602823 5.125050 7.194730 15 C 1.296795 2.142504 1.222607 3.832815 5.382823 16 C 4.386213 4.233839 5.296520 3.820220 4.508666 17 C 3.622254 2.947570 4.552691 2.556518 3.415334 18 C 3.631279 2.971672 4.498522 1.978049 2.149779 19 C 3.456519 3.873301 2.919664 5.262084 6.454028 20 N 2.955317 2.601421 3.694579 3.215278 4.543919 21 H 5.649851 4.744602 7.088239 2.692785 2.478679 22 H 3.170011 2.831424 3.664075 2.407867 2.519470 23 H 3.187397 3.426822 2.587193 4.151910 4.580795 24 H 4.606489 4.780684 4.749843 6.197003 7.851027 25 C 3.554017 3.726676 3.840851 5.193047 6.905109 26 H 4.443603 4.749177 3.757254 5.845373 6.630445 27 H 4.213098 3.109621 5.926237 1.099910 2.925626 28 C 5.601779 5.268210 6.548799 4.315547 4.372015 29 H 5.615097 5.092509 5.940349 3.862911 1.751293 30 C 3.190243 2.880183 4.431468 2.548114 3.866221 31 C 3.627187 2.892039 5.095916 1.505157 2.858488 32 H 6.529875 6.282700 7.323398 5.402331 5.252947 33 C 4.878470 4.029473 6.003079 3.230498 3.921786 34 H 2.241867 2.223471 3.526510 2.767972 4.501349 35 C 6.041612 5.162139 7.035652 3.433485 2.175548 36 H 6.929657 6.296888 8.069329 4.659210 3.965282 37 C 5.029772 4.264500 6.391857 2.505921 2.643987 38 C 5.865104 5.278334 7.021989 3.799485 3.526883 39 H 4.850557 3.842776 6.336416 2.895035 4.182770 40 C 6.067374 5.218866 7.013848 3.939749 3.475527 41 H 5.309216 4.573721 6.295496 4.167774 4.950495 42 H 6.059619 5.055970 7.355968 3.099806 2.451635 43 H 6.444003 5.745024 7.053854 4.684903 3.831846 44 H 6.929901 6.011047 8.006210 4.669201 4.319493 45 H 7.059922 6.214720 7.921787 4.433239 2.559936 6 7 8 9 10 6 H 0.000000 7 C 5.260410 0.000000 8 O 3.100872 3.941763 0.000000 9 H 4.217233 6.492538 5.277303 0.000000 10 H 1.780357 5.206724 4.367449 3.931834 0.000000 11 C 1.093046 5.016768 3.506344 3.381688 1.096066 12 H 7.833072 6.091325 5.033757 7.594269 8.762066 13 C 3.213931 4.362953 3.495661 2.177834 3.142404 14 H 2.417369 6.525471 4.076007 2.480792 3.045049 15 C 3.898176 5.015183 3.276872 2.569972 4.394527 16 C 7.276352 5.188781 4.353782 7.498586 8.192886 17 C 2.803065 2.535474 2.692312 4.538512 2.798194 18 C 4.030918 1.525499 2.700731 5.167218 4.199181 19 C 3.335232 5.702448 4.655190 1.090209 2.888911 20 N 2.116058 3.738079 2.827839 3.308834 2.124655 21 H 6.481363 3.184529 3.902311 8.392606 7.209471 22 H 4.470023 2.195747 2.979167 4.699193 4.638466 23 H 4.113863 3.954791 4.081087 2.695463 3.761551 24 H 2.777544 7.000100 5.312164 2.725989 2.393825 25 C 2.216341 6.116443 4.324896 2.219122 2.175667 26 H 3.823407 5.781467 5.392805 1.778121 2.832016 27 H 4.205612 2.816024 2.014812 6.730776 5.074057 28 C 8.119159 5.263273 5.122428 8.657681 8.980600 29 H 5.782923 1.100572 4.809031 6.455605 5.416362 30 C 5.883724 4.314672 2.985465 6.407040 6.832879 31 C 5.382834 3.295082 2.448830 6.662705 6.278927 32 H 9.188579 6.201673 6.188329 9.538069 10.040742 33 C 2.927248 2.974842 3.404368 5.684638 2.794421 34 H 5.376271 4.734145 2.745863 5.558561 6.373180 35 C 5.310734 1.535207 4.400711 7.366416 5.220075 36 H 8.636084 4.990251 5.756148 9.863229 9.393689 37 C 6.482700 3.420847 3.641909 7.953051 7.286734 38 C 7.772277 4.480971 4.832822 8.858525 8.578737 39 H 2.832840 3.431755 2.963112 6.198079 3.286521 40 C 4.461167 2.527854 4.522748 6.819067 4.067274 41 H 2.638083 3.948812 4.090687 5.525721 2.056986 42 H 5.358098 2.173365 4.100737 7.838515 5.595305 43 H 4.872094 2.805630 5.237774 6.659414 4.083406 44 H 4.911236 3.485757 5.193087 7.687984 4.540603 45 H 6.346788 2.168293 5.467916 8.251144 6.109291 11 12 13 14 15 11 C 0.000000 12 H 7.850594 0.000000 13 C 2.446549 6.242039 0.000000 14 H 2.171726 7.629954 2.743496 0.000000 15 C 3.463769 5.114656 1.566737 2.905826 0.000000 16 C 7.336155 1.086774 5.898265 7.392785 4.966842 17 C 2.483446 6.540730 2.504117 4.136449 3.492651 18 C 3.775986 5.476054 2.992666 5.066411 3.565734 19 C 2.395819 7.578917 1.540860 2.169313 2.520505 20 N 1.486054 6.693595 1.488935 2.873605 2.638305 21 H 6.719515 4.955058 6.266541 7.810803 6.213250 22 H 4.086399 4.811012 2.606271 4.974285 2.913841 23 H 3.287123 6.189876 1.091953 3.805798 2.150030 24 H 2.188799 9.132277 3.381481 1.773444 4.169913 25 C 1.533958 8.052416 2.391673 1.094798 3.133831 26 H 2.756045 8.354562 2.179947 3.072914 3.446868 27 H 4.561570 5.533246 4.663582 5.773798 4.824341 28 C 8.213491 2.156868 6.898119 8.529172 6.158098 29 H 5.346995 6.608354 4.462591 6.862002 5.272722 30 C 5.966775 2.147299 4.698734 6.113579 3.860684 31 C 5.543420 3.406001 4.685775 6.161752 4.274232 32 H 9.267449 2.487295 7.855513 9.507969 7.052073 33 C 2.898393 7.705994 3.856848 4.917650 4.901101 34 H 5.422271 2.469302 4.064676 5.259768 2.988753 35 C 5.237526 7.284563 5.273614 7.045280 6.079550 36 H 8.802845 4.302527 7.860402 9.574286 7.477015 37 C 6.669265 3.867454 5.903260 7.492675 5.618530 38 C 7.921666 3.400126 6.900068 8.570934 6.432294 39 H 3.197925 7.567701 4.374935 5.031773 5.155814 40 C 4.337159 8.210577 4.919097 6.373633 6.003546 41 H 2.524893 8.587170 4.018857 4.683373 5.226633 42 H 5.501058 7.084048 5.712424 7.218067 6.326623 43 H 4.512169 8.679090 4.902980 6.560706 6.158113 44 H 4.933503 9.086362 5.867783 7.033259 6.953254 45 H 6.225554 7.944790 6.190465 8.076831 7.033708 16 17 18 19 20 16 C 0.000000 17 C 5.813458 0.000000 18 C 4.682972 1.423288 0.000000 19 C 7.328154 3.594567 4.402338 0.000000 20 N 6.140029 1.329523 2.406031 2.351001 0.000000 21 H 3.868416 4.593832 3.549481 7.728466 5.627195 22 H 4.160004 2.130433 1.088581 4.120096 2.612939 23 H 5.835589 2.670150 2.817331 2.200125 2.108091 24 H 8.823941 4.528763 5.716360 2.212773 3.311855 25 C 7.732593 3.671718 4.757541 1.533980 2.383549 26 H 8.052330 3.800755 4.677038 1.097338 2.743767 27 H 4.571428 2.788781 2.369620 5.952008 3.710365 28 C 1.397562 6.404799 5.147162 8.391330 6.969425 29 H 5.794599 2.985776 2.149989 5.701787 4.043340 30 C 1.393911 4.531396 3.538805 6.133403 4.813806 31 C 2.425058 3.772647 2.733340 6.164760 4.389150 32 H 2.159284 7.457413 6.171251 9.335685 8.008094 33 C 6.874435 1.511187 2.515945 4.645409 2.452577 34 H 2.152054 4.395072 3.654097 5.389286 4.372195 35 C 6.303677 2.946358 2.556328 6.443298 4.273266 36 H 3.402581 6.682593 5.413888 9.391695 7.579190 37 C 2.780716 4.641363 3.477142 7.406244 5.498261 38 C 2.414388 5.904925 4.643220 8.425283 6.694431 39 H 6.702967 2.120061 2.916773 5.200615 2.939757 40 C 7.294134 2.529378 2.920596 5.795143 3.704185 41 H 7.811481 2.159488 3.421297 4.442429 2.603745 42 H 6.050360 3.334853 2.921248 6.926348 4.631619 43 H 7.817616 2.841599 3.267000 5.648168 3.859972 44 H 8.132332 3.463334 3.941117 6.632048 4.553828 45 H 6.951390 3.952344 3.488904 7.336296 5.262202 21 22 23 24 25 21 H 0.000000 22 H 3.989368 0.000000 23 H 6.193804 2.247061 0.000000 24 H 8.791551 5.761727 4.235312 0.000000 25 C 7.808455 4.745596 3.346990 1.093492 0.000000 26 H 8.163047 4.477017 2.425828 2.486558 2.176724 27 H 2.318775 3.127328 4.895710 6.670806 5.750107 28 C 3.398151 4.795687 6.735782 9.876623 8.787272 29 H 4.153594 2.502988 3.822375 7.159768 6.331916 30 C 3.403436 3.097536 4.767445 7.515802 6.427158 31 C 2.158391 2.722424 4.745192 7.381437 6.322702 32 H 4.296830 5.766766 7.643666 10.881442 9.789055 33 C 4.830613 3.480889 4.072825 5.010114 4.376438 34 H 4.303763 3.087901 4.282873 6.753288 5.671178 35 C 3.418123 3.516996 5.039720 7.337549 6.574809 36 H 2.473408 5.439771 7.641684 10.732705 9.682610 37 C 1.088087 3.627333 5.826490 8.620729 7.583964 38 C 2.151206 4.574424 6.732579 9.784794 8.720705 39 H 4.483148 3.902578 4.755028 5.345956 4.693335 40 C 4.689528 3.934581 4.828020 6.358213 5.758052 41 H 5.913478 4.265500 4.334525 4.425504 4.002837 42 H 2.745876 3.907373 5.632187 7.674280 6.882946 43 H 5.479699 4.116219 4.645767 6.330688 5.806505 44 H 5.193707 4.986932 5.858384 6.912419 6.418679 45 H 3.890577 4.335944 5.832706 8.277087 7.551566 26 27 28 29 30 26 H 0.000000 27 H 6.425148 0.000000 28 C 9.027641 4.793906 0.000000 29 H 5.608148 3.890866 5.884455 0.000000 30 C 6.875307 3.439171 2.425140 5.012706 0.000000 31 C 6.787335 2.156097 2.811192 4.180826 1.404289 32 H 9.970397 5.857766 1.086841 6.745508 3.408879 33 C 4.690451 2.923176 7.283771 3.496419 5.605681 34 H 6.227615 3.810474 3.406152 5.361819 1.085022 35 C 6.442617 2.853155 6.244018 2.161473 5.379951 36 H 9.885561 4.645209 2.158233 5.677131 3.884780 37 C 7.931141 2.591756 2.414661 4.316329 2.417077 38 C 8.973765 3.980975 1.395402 5.210888 2.797935 39 H 5.422065 2.381604 7.080275 4.190698 5.422261 40 C 5.662341 3.412389 7.447015 2.875643 6.187039 41 H 4.352206 3.922795 8.304572 4.297397 6.501551 42 H 7.063728 2.252258 5.905729 3.063324 5.144504 43 H 5.320575 4.325894 8.007945 2.717824 6.741099 44 H 6.472367 3.955761 8.205083 3.860281 7.031846 45 H 7.235185 3.825868 6.718166 2.420320 6.173641 31 32 33 34 35 31 C 0.000000 32 H 3.898029 0.000000 33 C 4.588815 8.346642 0.000000 34 H 2.160466 4.301595 5.598099 0.000000 35 C 4.136444 7.190326 2.544008 5.826122 0.000000 36 H 3.416874 2.489411 7.175125 4.969573 5.557846 37 C 1.403889 3.401177 5.191101 3.403342 4.053948 38 C 2.435414 2.156874 6.546164 3.882802 5.225323 39 H 4.331493 8.154892 1.100998 5.453617 2.860182 40 C 5.025293 8.449116 1.540510 6.401507 1.531307 41 H 5.576326 9.372731 1.092813 6.367065 3.483800 42 H 3.784596 6.861579 2.823947 5.673708 1.098041 43 H 5.692329 8.980148 2.162819 6.898710 2.162772 44 H 5.792192 9.199937 2.161748 7.279093 2.177528 45 H 4.940127 7.576872 3.493921 6.710746 1.096523 36 37 38 39 40 36 H 0.000000 37 C 2.153786 0.000000 38 C 1.086941 1.395104 0.000000 39 H 6.909657 4.901060 6.294248 0.000000 40 C 6.965687 5.255389 6.528620 2.182030 0.000000 41 H 8.263114 6.258373 7.615003 1.754714 2.168410 42 H 5.062495 3.553636 4.779579 2.700027 2.157325 43 H 7.605617 5.963759 7.163840 3.075530 1.098802 44 H 7.527138 5.903689 7.185073 2.471981 1.096309 45 H 5.770637 4.615589 5.620909 3.853883 2.169234 41 42 43 44 45 41 H 0.000000 42 H 3.821831 0.000000 43 H 2.454550 3.063598 0.000000 44 H 2.499163 2.479085 1.759945 0.000000 45 H 4.313795 1.757034 2.480727 2.520977 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 0.750817 -2.266998 0.693580 2 1 0 0.357961 -1.280537 1.182938 3 8 0 1.547821 -3.171533 -1.195326 4 6 0 -0.997324 0.393031 0.996757 5 1 0 -1.985453 1.831514 -1.403902 6 1 0 2.871373 0.504453 1.931814 7 6 0 -0.929348 2.112573 -1.330146 8 8 0 -0.123148 -0.268389 1.706062 9 1 0 3.883604 -2.239277 -1.106671 10 1 0 3.818103 1.282524 0.640312 11 6 0 3.223860 0.399631 0.902487 12 1 0 -3.601638 -3.272285 -0.347087 13 6 0 2.161752 -0.929658 -0.855500 14 1 0 3.676983 -1.686223 1.302845 15 6 0 1.405634 -2.232658 -0.425220 16 6 0 -3.553403 -2.204942 -0.148265 17 6 0 1.131245 1.237484 -0.139850 18 6 0 -0.149801 0.964429 -0.696727 19 6 0 3.676336 -1.209879 -0.813523 20 7 0 2.054992 0.290327 -0.008643 21 1 0 -3.385158 1.581380 0.626396 22 1 0 -0.226627 0.033635 -1.255949 23 1 0 1.814191 -0.685818 -1.861534 24 1 0 5.093454 -0.735439 0.818362 25 6 0 4.024070 -0.883368 0.644409 26 1 0 4.207628 -0.534917 -1.496389 27 1 0 -1.200060 1.403274 1.381606 28 6 0 -4.696534 -1.414678 -0.296294 29 1 0 -0.582679 2.248682 -2.365788 30 6 0 -2.346959 -1.639162 0.260847 31 6 0 -2.266814 -0.261746 0.522247 32 1 0 -5.634272 -1.863627 -0.613020 33 6 0 1.341710 2.572968 0.535334 34 1 0 -1.470140 -2.265475 0.388101 35 6 0 -0.778378 3.439147 -0.572339 36 1 0 -5.518172 0.572862 -0.115821 37 6 0 -3.424252 0.520952 0.385777 38 6 0 -4.630871 -0.047972 -0.022526 39 1 0 0.904636 2.506014 1.543640 40 6 0 0.691582 3.725785 -0.253030 41 1 0 2.405839 2.777642 0.676675 42 1 0 -1.350848 3.406928 0.364109 43 1 0 1.248256 3.875954 -1.188406 44 1 0 0.791999 4.652887 0.323418 45 1 0 -1.202886 4.257294 -1.166301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4010775 0.2421251 0.1712688 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 1923.7701755796 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 = 0.01001 SCF Done: E(RB3LYP) = -980.178607286 A.U. after 14 cycles Convg = 0.3190D-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 -- -19.14056 -19.11464 -19.11322 -14.40501 -10.30253 Alpha occ. eigenvalues -- -10.26796 -10.26365 -10.24153 -10.23383 -10.20387 Alpha occ. eigenvalues -- -10.19999 -10.19761 -10.19677 -10.19649 -10.19349 Alpha occ. eigenvalues -- -10.19259 -10.19207 -10.19125 -10.19066 -10.18875 Alpha occ. eigenvalues -- -10.18775 -10.18460 -1.06505 -1.00940 -0.98931 Alpha occ. eigenvalues -- -0.97608 -0.85600 -0.85155 -0.80800 -0.77119 Alpha occ. eigenvalues -- -0.75942 -0.74587 -0.74501 -0.73511 -0.66136 Alpha occ. eigenvalues -- -0.64943 -0.63511 -0.60832 -0.60315 -0.59407 Alpha occ. eigenvalues -- -0.58529 -0.56906 -0.55217 -0.53344 -0.51866 Alpha occ. eigenvalues -- -0.50732 -0.48025 -0.47371 -0.46235 -0.45879 Alpha occ. eigenvalues -- -0.45412 -0.44808 -0.44153 -0.43694 -0.43235 Alpha occ. eigenvalues -- -0.42328 -0.42107 -0.41352 -0.41183 -0.40741 Alpha occ. eigenvalues -- -0.40179 -0.39242 -0.38732 -0.37538 -0.36461 Alpha occ. eigenvalues -- -0.36237 -0.35703 -0.35380 -0.35095 -0.34218 Alpha occ. eigenvalues -- -0.33556 -0.33147 -0.32390 -0.32057 -0.30066 Alpha occ. eigenvalues -- -0.28170 -0.26153 -0.25394 -0.25284 -0.24549 Alpha occ. eigenvalues -- -0.22009 Alpha virt. eigenvalues -- -0.05984 -0.00436 0.00469 0.02468 0.07147 Alpha virt. eigenvalues -- 0.08568 0.08999 0.09821 0.10491 0.11482 Alpha virt. eigenvalues -- 0.12034 0.12486 0.12986 0.14178 0.14550 Alpha virt. eigenvalues -- 0.14812 0.15592 0.15867 0.16184 0.16878 Alpha virt. eigenvalues -- 0.17021 0.17745 0.17933 0.18431 0.19385 Alpha virt. eigenvalues -- 0.19905 0.20795 0.21253 0.21491 0.22069 Alpha virt. eigenvalues -- 0.22430 0.23600 0.24116 0.24464 0.24624 Alpha virt. eigenvalues -- 0.25448 0.25995 0.27182 0.27559 0.28370 Alpha virt. eigenvalues -- 0.29273 0.30235 0.30821 0.34202 0.34624 Alpha virt. eigenvalues -- 0.35398 0.37617 0.38564 0.40764 0.45124 Alpha virt. eigenvalues -- 0.48056 0.48671 0.49285 0.50080 0.50326 Alpha virt. eigenvalues -- 0.51822 0.52552 0.53077 0.53465 0.53771 Alpha virt. eigenvalues -- 0.54467 0.55563 0.55700 0.56869 0.57326 Alpha virt. eigenvalues -- 0.58252 0.58528 0.59340 0.59390 0.60223 Alpha virt. eigenvalues -- 0.60640 0.61024 0.61542 0.61979 0.62938 Alpha virt. eigenvalues -- 0.63656 0.64132 0.64568 0.65372 0.65558 Alpha virt. eigenvalues -- 0.66516 0.67383 0.68535 0.68779 0.70429 Alpha virt. eigenvalues -- 0.71694 0.73155 0.73745 0.75979 0.77404 Alpha virt. eigenvalues -- 0.78294 0.78821 0.79941 0.80495 0.81528 Alpha virt. eigenvalues -- 0.82035 0.83267 0.83280 0.84237 0.84441 Alpha virt. eigenvalues -- 0.84919 0.85164 0.85574 0.86464 0.87356 Alpha virt. eigenvalues -- 0.87715 0.88298 0.88894 0.89513 0.89921 Alpha virt. eigenvalues -- 0.90451 0.91290 0.91756 0.93131 0.93465 Alpha virt. eigenvalues -- 0.94057 0.94558 0.95029 0.95429 0.96508 Alpha virt. eigenvalues -- 0.97232 0.98355 0.99304 0.99675 1.01530 Alpha virt. eigenvalues -- 1.02366 1.03391 1.03780 1.06124 1.07953 Alpha virt. eigenvalues -- 1.09182 1.10708 1.11328 1.12533 1.13495 Alpha virt. eigenvalues -- 1.15441 1.16536 1.16879 1.19220 1.19975 Alpha virt. eigenvalues -- 1.20877 1.23833 1.24462 1.25943 1.27169 Alpha virt. eigenvalues -- 1.29365 1.31388 1.34167 1.34601 1.37055 Alpha virt. eigenvalues -- 1.38982 1.40989 1.42303 1.42979 1.44422 Alpha virt. eigenvalues -- 1.44829 1.44987 1.47195 1.47998 1.48962 Alpha virt. eigenvalues -- 1.49843 1.51330 1.52334 1.52888 1.53979 Alpha virt. eigenvalues -- 1.57068 1.60259 1.61194 1.63685 1.66280 Alpha virt. eigenvalues -- 1.67243 1.69553 1.70729 1.71428 1.75308 Alpha virt. eigenvalues -- 1.75679 1.76579 1.77135 1.78726 1.79093 Alpha virt. eigenvalues -- 1.80338 1.80840 1.81889 1.83057 1.83819 Alpha virt. eigenvalues -- 1.84719 1.85267 1.87207 1.87896 1.89321 Alpha virt. eigenvalues -- 1.89689 1.90815 1.91258 1.92343 1.92448 Alpha virt. eigenvalues -- 1.93807 1.93906 1.94319 1.97111 1.98432 Alpha virt. eigenvalues -- 1.99043 1.99671 2.00698 2.01999 2.03139 Alpha virt. eigenvalues -- 2.03830 2.04711 2.04856 2.06620 2.07554 Alpha virt. eigenvalues -- 2.09195 2.11717 2.12572 2.14082 2.14472 Alpha virt. eigenvalues -- 2.15453 2.16048 2.17409 2.18079 2.19811 Alpha virt. eigenvalues -- 2.20943 2.22635 2.24634 2.26816 2.28266 Alpha virt. eigenvalues -- 2.30041 2.31064 2.31336 2.32515 2.32915 Alpha virt. eigenvalues -- 2.35475 2.35925 2.37229 2.38329 2.39966 Alpha virt. eigenvalues -- 2.41250 2.42916 2.43626 2.48430 2.48959 Alpha virt. eigenvalues -- 2.50931 2.51504 2.52115 2.53305 2.56780 Alpha virt. eigenvalues -- 2.57395 2.59277 2.60382 2.62020 2.63840 Alpha virt. eigenvalues -- 2.64787 2.66117 2.68947 2.70292 2.72066 Alpha virt. eigenvalues -- 2.73625 2.74357 2.75396 2.76721 2.78180 Alpha virt. eigenvalues -- 2.81250 2.82737 2.83984 2.88927 2.93045 Alpha virt. eigenvalues -- 2.95854 2.98726 3.00332 3.04899 3.12864 Alpha virt. eigenvalues -- 3.14528 3.19473 3.41042 3.94287 4.03315 Alpha virt. eigenvalues -- 4.09126 4.11828 4.13022 4.16180 4.19454 Alpha virt. eigenvalues -- 4.22328 4.24535 4.28795 4.30458 4.35044 Alpha virt. eigenvalues -- 4.38404 4.43126 4.48980 4.49745 4.54114 Alpha virt. eigenvalues -- 4.54827 4.61760 4.65419 4.70349 4.73859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.434634 0.104634 -0.072541 0.014516 0.000000 0.000182 2 H 0.104634 0.288384 0.001265 -0.022742 -0.000001 -0.000222 3 O -0.072541 0.001265 8.187467 -0.000006 0.000000 0.000001 4 C 0.014516 -0.022742 -0.000006 4.915630 -0.003970 0.000355 5 H 0.000000 -0.000001 0.000000 -0.003970 0.579324 0.000000 6 H 0.000182 -0.000222 0.000001 0.000355 0.000000 0.531574 7 C 0.000014 0.000001 0.000000 -0.015566 0.362827 -0.000010 8 O -0.097162 0.145596 -0.000024 0.301085 0.000088 0.003299 9 H 0.000328 -0.000026 0.013377 0.000001 0.000000 -0.000118 10 H -0.000001 0.000020 0.000002 -0.000052 0.000000 -0.037214 11 C 0.000318 0.000198 -0.000049 -0.000016 0.000002 0.375987 12 H -0.000003 0.000007 -0.000001 -0.000148 0.000000 0.000000 13 C -0.094659 -0.000181 -0.100846 -0.000107 -0.000008 0.003501 14 H 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0.000000 0.000000 -0.000001 37 C 5.020286 0.515539 -0.000015 0.000007 0.000000 -0.000062 38 C 0.515539 4.888935 0.000000 0.000000 0.000000 -0.000008 39 H -0.000015 0.000000 0.536399 -0.030496 -0.029072 0.002674 40 C 0.000007 0.000000 -0.030496 5.007665 -0.029979 -0.042295 41 H 0.000000 0.000000 -0.029072 -0.029979 0.541790 0.000031 42 H -0.000062 -0.000008 0.002674 -0.042295 0.000031 0.586933 43 H 0.000000 0.000000 0.004729 0.378677 -0.003646 0.005563 44 H 0.000000 0.000000 -0.004377 0.373395 -0.001963 -0.004155 45 H 0.000005 -0.000001 -0.000031 -0.031906 -0.000134 -0.033770 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 0.000036 -0.000023 0.000121 5 H -0.000038 -0.000127 -0.001260 6 H 0.000006 0.000000 0.000000 7 C -0.002842 0.004667 -0.030901 8 O -0.000001 0.000002 -0.000001 9 H 0.000000 0.000000 0.000000 10 H -0.000041 0.000002 0.000000 11 C -0.000003 -0.000002 0.000000 12 H 0.000000 0.000000 0.000000 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 0.000000 0.000000 0.000000 17 C -0.004301 0.004111 0.000342 18 C -0.000745 0.000174 0.004374 19 C -0.000001 0.000000 0.000000 20 N 0.000084 -0.000087 0.000005 21 H 0.000001 0.000000 0.000008 22 H -0.000059 0.000013 -0.000133 23 H -0.000009 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 26 H 0.000001 0.000000 0.000000 27 H 0.000011 0.000058 -0.000089 28 C 0.000000 0.000000 0.000000 29 H 0.003727 -0.000142 -0.005106 30 C 0.000000 0.000000 0.000000 31 C 0.000001 0.000000 -0.000017 32 H 0.000000 0.000000 0.000000 33 C -0.039143 -0.032005 0.004718 34 H 0.000000 0.000000 0.000000 35 C -0.040155 -0.031297 0.370516 36 H 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000005 38 C 0.000000 0.000000 -0.000001 39 H 0.004729 -0.004377 -0.000031 40 C 0.378677 0.373395 -0.031906 41 H -0.003646 -0.001963 -0.000134 42 H 0.005563 -0.004155 -0.033770 43 H 0.583461 -0.034544 -0.004184 44 H -0.034544 0.574107 -0.002234 45 H -0.004184 -0.002234 0.580972 Mulliken atomic charges: 1 1 O -0.645234 2 H 0.491525 3 O -0.548864 4 C 0.093392 5 H 0.153792 6 H 0.191933 7 C -0.274456 8 O -0.662009 9 H 0.179045 10 H 0.191547 11 C -0.132703 12 H 0.147197 13 C -0.083043 14 H 0.170903 15 C 0.604038 16 C -0.150543 17 C 0.447063 18 C -0.269767 19 C -0.295145 20 N -0.421475 21 H 0.151492 22 H 0.161751 23 H 0.194656 24 H 0.174391 25 C -0.316887 26 H 0.167789 27 H 0.143003 28 C -0.140994 29 H 0.154461 30 C -0.206983 31 C 0.145413 32 H 0.148035 33 C -0.362473 34 H 0.165750 35 C -0.278646 36 H 0.149180 37 C -0.200334 38 C -0.147438 39 H 0.196505 40 C -0.269697 41 H 0.178379 42 H 0.148908 43 H 0.153414 44 H 0.154423 45 H 0.148706 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.153709 3 O -0.548864 4 C 0.236395 7 C 0.033797 8 O -0.662009 11 C 0.250777 13 C 0.111613 15 C 0.604038 16 C -0.003346 17 C 0.447063 18 C -0.108017 19 C 0.051689 20 N -0.421475 25 C 0.028406 28 C 0.007040 30 C -0.041233 31 C 0.145413 33 C 0.012412 35 C 0.018969 37 C -0.048842 38 C 0.001741 40 C 0.038141 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 6550.9774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6628 Y= 10.1441 Z= -1.2125 Tot= 10.5576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.9644 YY= -139.5411 ZZ= -136.2253 XY= 9.2650 XZ= 5.7462 YZ= -2.0412 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.6126 YY= -12.9642 ZZ= -9.6484 XY= 9.2650 XZ= 5.7462 YZ= -2.0412 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.4599 YYY= 87.3254 ZZZ= -4.7915 XYY= -27.1474 XXY= 4.4669 XXZ= 1.6166 XZZ= 18.7182 YZZ= 15.0272 YYZ= 20.6540 XYZ= -13.1645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4571.8819 YYYY= -3049.7280 ZZZZ= -668.6632 XXXY= 9.0335 XXXZ= 97.9840 YYYX= 127.5252 YYYZ= -56.9605 ZZZX= 7.9721 ZZZY= -5.8734 XXYY= -1301.2716 XXZZ= -1001.5913 YYZZ= -624.8875 XXYZ= 21.7326 YYXZ= 51.8879 ZZXY= -0.7031 N-N= 1.923770175580D+03 E-N=-6.126761948153D+03 KE= 9.709631000801D+02 1\1\GINC-CX1-29-15-4\SP\RB3LYP\6-31G(d)\C18H23N1O3\NJM08\07-Dec-2012\0 \\# B3LYP/6-31G* scrf=(cpcm,solvent=DiMethylSulfoxide)\\2-HoukListInte rAldol-Ph ent anti +S HL TS step 2\\0,1\O,0,0.750817,-2.266998,0.69358 \H,0,0.357961,-1.280537,1.182938\O,0,1.547821,-3.171533,-1.195326\C,0, -0.997324,0.393031,0.996757\H,0,-1.985453,1.831514,-1.403902\H,0,2.871 373,0.504453,1.931814\C,0,-0.929348,2.112573,-1.330146\O,0,-0.123148,- 0.268389,1.706062\H,0,3.883604,-2.239277,-1.106671\H,0,3.818103,1.2825 24,0.640312\C,0,3.22386,0.399631,0.902487\H,0,-3.601638,-3.272285,-0.3 47087\C,0,2.161752,-0.929658,-0.8555\H,0,3.676983,-1.686223,1.302845\C ,0,1.405634,-2.232658,-0.42522\C,0,-3.553403,-2.204942,-0.148265\C,0,1 .131245,1.237484,-0.13985\C,0,-0.149801,0.964429,-0.696727\C,0,3.67633 6,-1.209879,-0.813523\N,0,2.054992,0.290327,-0.008643\H,0,-3.385158,1. 58138,0.626396\H,0,-0.226627,0.033635,-1.255949\H,0,1.814191,-0.685818 ,-1.861534\H,0,5.093454,-0.735439,0.818362\C,0,4.02407,-0.883368,0.644 409\H,0,4.207628,-0.534917,-1.496389\H,0,-1.20006,1.403274,1.381606\C, 0,-4.696534,-1.414678,-0.296294\H,0,-0.582679,2.248682,-2.365788\C,0,- 2.346959,-1.639162,0.260847\C,0,-2.266814,-0.261746,0.522247\H,0,-5.63 4272,-1.863628,-0.61302\C,0,1.34171,2.572968,0.535334\H,0,-1.47014,-2. 265475,0.388101\C,0,-0.778378,3.439147,-0.572339\H,0,-5.518172,0.57286 1,-0.115821\C,0,-3.424252,0.520952,0.385777\C,0,-4.630871,-0.047972,-0 .022526\H,0,0.904636,2.506014,1.54364\C,0,0.691582,3.725785,-0.25303\H ,0,2.405839,2.777642,0.676675\H,0,-1.350848,3.406928,0.364109\H,0,1.24 8256,3.875954,-1.188406\H,0,0.791999,4.652887,0.323418\H,0,-1.202886,4 .257294,-1.166301\\Version=EM64L-G09RevC.01\State=1-A\HF=-980.1786073\ RMSD=3.190e-09\Dipole=1.0476219,3.9909955,-0.4770481\Quadrupole=16.811 879,-9.638542,-7.173337,6.8883353,4.2721884,-1.5175802\PG=C01 [X(C18H2 3N1O3)]\\@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 25 minutes 44.6 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 7 11:54:21 2012.