Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/njm08/run/67979/Gau-20799.inp -scrdir=/home/njm08/run/67979/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20800. 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.3082007.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 -S HL TS step 2 -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.98954 -0.18342 0.74044 H -3.36876 -1.28635 -2.7331 H -2.30737 2.44155 -0.5117 C -0.40596 3.21661 0.19674 H -2.87135 -2.92082 -2.26024 C -3.59881 -1.66281 -0.59959 H -3.33088 -2.46543 0.09684 H -4.68771 -1.6373 -0.67228 H -1.8366 1.83039 1.06233 H -0.92963 4.16261 0.37316 C 0.47419 0.72846 -0.91676 H 0.72686 -0.1017 -1.57021 N -1.7353 -0.18304 -0.76949 H 0.86224 0.65689 1.43937 C -1.44483 2.09023 0.07328 C -0.91358 0.84847 -0.61065 O 0.19356 -1.21082 0.90762 C 1.28713 1.99477 -1.19659 H -3.69483 0.50989 -0.36545 C -3.04071 -0.31902 -0.07842 C -1.4807 -1.33813 -1.66838 C -2.96898 -0.32012 1.48228 H -0.17126 3.42697 -1.93804 C 2.43255 -0.50337 0.48557 H 1.14137 4.15225 -1.01366 O -4.03652 -0.1314 2.04859 O -1.82481 -0.54269 2.0468 H -0.84253 -0.89446 1.4313 H -0.96111 -0.99501 -2.5672 C -2.88777 -1.87429 -1.94207 H -0.856 -2.07209 -1.15441 C 0.46939 3.28725 -1.05531 H 1.71246 1.92945 -2.20547 H 2.14978 2.03836 -0.52035 H 0.22826 3.0448 1.07651 C 5.1345 -1.13062 0.04963 C 3.44535 0.3442 0.95264 C 2.78969 -1.68136 -0.18658 C 4.12949 -1.99038 -0.40566 C 4.78957 0.03431 0.73458 H 3.18195 1.2388 1.51226 H 2.00567 -2.358 -0.51245 H 4.39429 -2.90783 -0.92489 H 5.56434 0.69813 1.10881 H 6.17969 -1.37518 -0.1196 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989537 -0.183420 0.740435 2 1 0 -3.368757 -1.286350 -2.733097 3 1 0 -2.307366 2.441546 -0.511701 4 6 0 -0.405959 3.216610 0.196741 5 1 0 -2.871352 -2.920823 -2.260236 6 6 0 -3.598805 -1.662813 -0.599593 7 1 0 -3.330876 -2.465431 0.096841 8 1 0 -4.687705 -1.637302 -0.672275 9 1 0 -1.836601 1.830387 1.062326 10 1 0 -0.929629 4.162609 0.373158 11 6 0 0.474194 0.728462 -0.916761 12 1 0 0.726864 -0.101697 -1.570206 13 7 0 -1.735296 -0.183036 -0.769493 14 1 0 0.862241 0.656893 1.439370 15 6 0 -1.444829 2.090227 0.073278 16 6 0 -0.913580 0.848470 -0.610652 17 8 0 0.193562 -1.210822 0.907624 18 6 0 1.287126 1.994774 -1.196590 19 1 0 -3.694825 0.509886 -0.365447 20 6 0 -3.040712 -0.319021 -0.078420 21 6 0 -1.480703 -1.338131 -1.668379 22 6 0 -2.968984 -0.320116 1.482278 23 1 0 -0.171258 3.426967 -1.938042 24 6 0 2.432549 -0.503369 0.485565 25 1 0 1.141372 4.152247 -1.013661 26 8 0 -4.036523 -0.131401 2.048586 27 8 0 -1.824809 -0.542693 2.046804 28 1 0 -0.842530 -0.894459 1.431300 29 1 0 -0.961105 -0.995012 -2.567195 30 6 0 -2.887768 -1.874291 -1.942073 31 1 0 -0.855996 -2.072088 -1.154407 32 6 0 0.469387 3.287254 -1.055314 33 1 0 1.712459 1.929451 -2.205472 34 1 0 2.149778 2.038362 -0.520352 35 1 0 0.228259 3.044798 1.076513 36 6 0 5.134500 -1.130625 0.049630 37 6 0 3.445351 0.344203 0.952638 38 6 0 2.789688 -1.681364 -0.186579 39 6 0 4.129491 -1.990380 -0.405657 40 6 0 4.789569 0.034306 0.734584 41 1 0 3.181953 1.238803 1.512255 42 1 0 2.005674 -2.357995 -0.512448 43 1 0 4.394287 -2.907827 -0.924885 44 1 0 5.564338 0.698134 1.108808 45 1 0 6.179693 -1.375181 -0.119595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 5.681250 0.000000 3 H 4.396346 4.467478 0.000000 4 C 3.715268 6.135045 2.172087 0.000000 5 H 5.603915 1.772713 5.668373 7.055706 0.000000 6 C 5.003715 2.178643 4.303638 5.885336 2.206697 7 H 4.928261 3.065977 5.049388 6.391456 2.444250 8 H 6.028316 2.471797 4.725336 6.530620 2.732798 9 H 3.485124 5.144588 1.752911 2.172001 5.889323 10 H 4.765087 6.729734 2.375540 1.095567 7.802568 11 C 1.960461 4.703915 3.291779 2.864513 5.129804 12 H 2.326959 4.419257 4.098179 3.926392 4.622853 13 N 3.115220 2.782308 2.698546 3.776021 3.317893 14 H 1.100382 6.251961 4.127720 3.115222 6.358211 15 C 3.397162 4.793591 1.099816 1.537281 5.708842 16 C 2.551879 3.884601 2.119038 2.552969 4.556486 17 O 1.310375 5.094180 4.648539 4.524040 4.727911 18 C 2.930043 5.899481 3.686333 2.510138 6.525900 19 H 4.862807 2.989741 2.382802 4.296400 4.004759 20 C 4.114829 2.844407 2.888989 4.417955 3.399761 21 C 3.638383 2.168191 4.038222 5.037798 2.188404 22 C 4.029753 4.343134 3.469938 4.553036 4.558467 23 H 4.642906 5.750780 2.751084 2.157923 6.905704 24 C 1.499870 6.680419 5.668673 4.688154 6.443204 25 H 4.679521 7.271593 3.882300 2.175942 8.227042 26 O 5.193770 4.964304 4.020586 5.274420 5.263501 27 O 3.123495 5.077820 3.960365 4.423599 5.030045 28 H 2.083108 4.886472 4.129156 4.314582 4.674367 29 H 3.924806 2.430882 4.224619 5.068066 2.729838 30 C 5.008831 1.096697 4.583588 6.054021 1.093950 31 H 3.250152 3.069791 4.784604 5.477085 2.450483 32 C 3.942188 6.201948 2.953150 1.529334 7.152104 33 H 3.696648 6.036433 4.392049 3.451826 6.673791 34 H 2.805719 6.812061 4.475351 2.904184 7.268594 35 H 3.333749 6.797830 3.052168 1.098067 7.505339 36 C 4.307566 8.948363 8.273867 7.043918 8.522556 37 C 2.520801 7.916780 6.295783 4.863609 7.802800 38 C 2.518677 6.675870 6.563844 5.860823 6.154972 39 C 3.799729 7.882662 7.815775 6.931518 7.301848 40 C 3.806269 8.962546 7.597007 6.116359 8.740220 41 H 2.724906 8.204341 5.972906 4.302954 8.256917 42 H 2.707587 5.913055 6.452744 6.115157 5.211230 43 H 4.667763 8.134105 8.584793 7.861879 7.387343 44 H 4.673504 9.924646 8.223701 6.543625 9.777943 45 H 5.394225 9.900060 9.314039 8.034639 9.428296 6 7 8 9 10 6 C 0.000000 7 H 1.095902 0.000000 8 H 1.091621 1.765877 0.000000 9 H 4.250857 4.649631 4.812744 0.000000 10 H 6.481226 7.055016 6.989638 2.595537 0.000000 11 C 4.733721 5.070197 5.683468 3.235861 3.927846 12 H 4.700062 4.983125 5.699291 4.151449 4.970406 13 N 2.385639 2.916460 3.292576 2.723912 4.565017 14 H 5.425803 5.397548 6.365868 2.966985 4.078928 15 C 4.379232 4.930695 4.996656 1.095088 2.156415 16 C 3.676561 4.162428 4.519611 2.148251 3.457117 17 O 4.105855 3.827934 5.148275 3.659842 5.515521 18 C 6.132428 6.549224 7.011811 3.858419 3.475287 19 H 2.187388 3.032933 2.385450 2.689843 4.640499 20 C 1.545596 2.173013 2.191601 2.714984 4.974495 21 C 2.394593 2.794628 3.371437 4.197966 5.893191 22 C 2.556110 2.579298 3.054682 2.466438 5.048162 23 H 6.280556 6.988869 6.902701 3.784791 2.541248 24 C 6.236915 6.100644 7.302357 4.899460 5.752237 25 H 7.513698 8.063987 8.222747 4.309185 2.492473 26 O 3.090254 3.123290 3.177241 3.108211 5.558630 27 O 3.377151 3.125302 4.097284 2.569211 5.073688 28 H 3.508838 3.231192 4.445471 2.923885 5.167319 29 H 3.357808 3.856817 4.229752 4.682178 5.936979 30 C 1.533802 2.168631 2.215474 4.884261 6.755647 31 H 2.828131 2.800959 3.886320 4.593996 6.419527 32 C 6.423475 6.990196 7.140978 3.453178 2.182665 33 H 6.610048 7.074663 7.485621 4.825365 4.314737 34 H 6.837484 7.120579 7.764326 4.294105 3.846236 35 H 6.294232 6.632482 7.010494 2.395546 1.756392 36 C 8.773559 8.570095 9.861723 7.641295 8.055846 37 C 7.487167 7.385370 8.527210 5.488150 5.835792 38 C 6.401857 6.177086 7.493280 5.940935 6.949723 39 C 7.737666 7.492346 8.828289 7.235156 8.003782 40 C 8.661701 8.520389 9.725855 6.873096 7.062771 41 H 7.671894 7.625070 8.658849 5.073292 5.172165 42 H 5.648102 5.372294 6.733964 5.897926 7.205455 43 H 8.096011 7.804984 9.173910 8.076116 8.945393 44 H 9.615399 9.495107 10.664469 7.487193 7.396984 45 H 9.794496 9.575302 10.884599 8.713987 9.025097 11 12 13 14 15 11 C 0.000000 12 H 1.086276 0.000000 13 N 2.394653 2.590365 0.000000 14 H 2.388945 3.106660 3.511660 0.000000 15 C 2.552887 3.495972 2.441794 3.040267 0.000000 16 C 1.426191 2.124763 1.328327 2.718976 1.513917 17 O 2.677304 2.766624 2.754915 2.053837 3.778542 18 C 1.530591 2.201970 3.749707 2.986426 3.014176 19 H 4.210991 4.623506 2.117345 4.903654 2.784320 20 C 3.762260 4.057990 1.483302 4.299900 2.893844 21 C 2.942339 2.532145 1.485617 4.373512 3.845555 22 C 4.325550 4.798402 2.571235 3.954070 3.180893 23 H 2.956612 3.659699 4.104125 4.488690 2.730250 24 C 2.705380 2.701277 4.364483 2.172975 4.683031 25 H 3.489530 4.310174 5.208600 4.279343 3.481637 26 O 5.466188 5.982173 3.638665 4.999044 3.943900 27 O 3.960299 4.448401 2.840580 3.004700 3.312319 28 H 3.143410 3.478578 2.479243 2.304995 3.333967 29 H 2.784668 2.154353 2.119059 4.701696 4.089595 30 C 4.373600 4.043011 2.358703 5.648329 4.675587 31 H 3.109495 2.561401 2.118925 4.138521 4.379361 32 C 2.562545 3.437499 4.121315 3.646448 2.524048 33 H 2.153242 2.345319 4.290880 3.953119 3.897052 34 H 2.163460 2.776100 4.482241 2.721529 3.643664 35 H 3.065785 4.141758 4.205021 2.497136 2.171845 36 C 5.109654 4.807267 6.983050 4.835162 7.325436 37 C 3.531300 3.735471 5.484781 2.647100 5.266473 38 C 3.420810 2.943640 4.802110 3.438925 5.676580 39 C 4.584160 4.062163 6.147731 4.592069 6.924866 40 C 4.672393 4.672914 6.699504 4.038347 6.597867 41 H 3.673217 4.162447 5.604225 2.392696 4.919623 42 H 3.469167 2.800908 4.334902 3.769162 5.660011 43 H 5.346942 4.662703 6.709726 5.547277 7.750622 44 H 5.478450 5.587307 7.588750 4.713883 7.220711 45 H 6.132985 5.784408 8.030606 5.902118 8.377326 16 17 18 19 20 16 C 0.000000 17 O 2.787761 0.000000 18 C 2.549597 3.987411 0.000000 19 H 2.812488 4.438592 5.264554 0.000000 20 C 2.484149 3.496873 5.033302 1.094228 0.000000 21 C 2.494321 3.074925 4.357949 3.164670 2.449527 22 C 3.157631 3.335458 5.536201 2.151705 1.562346 23 H 2.993602 5.453439 2.174353 4.837142 5.071921 24 C 3.771702 2.385726 3.222167 6.268622 5.505329 25 H 3.911545 5.775135 2.170115 6.088988 6.193282 26 O 4.217163 4.512268 6.587338 2.521024 2.356055 27 O 3.134923 2.412042 5.161636 3.228597 2.458664 28 H 2.685594 1.203249 4.448473 3.651859 2.728074 29 H 2.688633 3.667996 3.983958 3.819115 3.312964 30 C 3.617116 4.249183 5.740658 2.970083 2.432172 31 H 2.971303 2.468871 4.597186 3.917652 3.000663 32 C 2.838660 4.915475 1.535956 5.052757 5.126435 33 H 3.257000 4.675439 1.096822 5.885540 5.672091 34 H 3.287577 4.052542 1.096981 6.043146 5.717844 35 H 2.995693 4.259111 2.718593 4.888314 4.830665 36 C 6.397817 5.015521 5.111112 8.990025 8.216398 37 C 4.658158 3.604755 3.464318 7.262707 6.600906 38 C 4.504896 2.856319 4.097781 6.847078 5.988426 39 C 5.790825 4.221843 4.958434 8.214187 7.369690 40 C 5.915947 4.764826 4.454209 8.568616 7.880299 41 H 4.629523 3.911102 3.391121 7.165693 6.608980 42 H 4.337408 2.572229 4.464410 6.382949 5.460019 43 H 6.510143 4.887127 5.810660 8.799288 7.918183 44 H 6.703922 5.703492 5.028984 9.377684 8.745913 45 H 7.449851 6.075850 6.037692 10.055845 9.280789 21 22 23 24 25 21 C 0.000000 22 C 3.630148 0.000000 23 H 4.949093 5.793660 0.000000 24 C 4.544210 5.495778 5.301059 0.000000 25 H 6.119492 6.567097 1.761678 5.058614 0.000000 26 O 4.669501 1.223093 6.595109 6.665605 7.384957 27 O 3.814933 1.295132 5.862715 4.534767 6.340910 28 H 3.195641 2.203242 5.520670 3.431255 5.948356 29 H 1.093427 4.570043 4.535812 4.591072 5.773054 30 C 1.530427 3.761414 5.956742 6.006549 7.308562 31 H 1.092300 3.806078 5.596656 3.995612 6.538473 32 C 5.056964 5.592395 1.099616 4.538407 1.096135 33 H 4.600200 6.369926 2.421252 3.698489 2.585996 34 H 5.089112 5.981193 3.053732 2.748131 2.393480 35 H 5.446563 4.659362 3.064834 4.218721 2.535556 36 C 6.837801 8.268970 7.271420 2.807851 6.707041 37 C 5.828034 6.470358 5.562313 1.400822 4.865784 38 C 4.533186 6.148202 6.158723 1.402497 6.118172 39 C 5.787415 7.532757 7.084652 2.425921 6.857871 40 C 6.853767 7.802551 6.577453 2.430360 5.772620 41 H 6.204626 6.345483 5.285512 2.156586 4.362611 42 H 3.811971 5.734030 6.343275 2.148928 6.586462 43 H 6.126356 8.167524 7.874027 3.408695 7.773930 44 H 7.841667 8.601971 7.044635 3.411765 5.999867 45 H 7.815483 9.347591 8.167126 3.894530 7.532363 26 27 28 29 30 26 O 0.000000 27 O 2.249632 0.000000 28 H 3.341391 1.211386 0.000000 29 H 5.613328 4.715884 4.001516 0.000000 30 C 4.503628 4.337531 4.064814 2.208153 0.000000 31 H 4.913368 3.677689 2.841280 1.779638 2.188067 32 C 6.451715 5.436448 5.038958 4.761291 6.220802 33 H 7.442776 6.058516 5.265790 3.978853 5.974941 34 H 7.041139 5.389757 4.622152 4.802970 6.535060 35 H 5.405694 4.245780 4.097586 5.568775 6.558881 36 C 9.439382 7.264045 6.139192 6.634950 8.299199 37 C 7.576658 5.455123 4.488800 5.796514 7.308178 38 C 7.348163 5.251491 4.053364 4.495204 5.945796 39 C 8.727136 6.600307 5.412619 5.619357 7.184426 40 C 8.924907 6.767928 5.750527 6.710551 8.351571 41 H 7.366920 5.341080 4.555636 6.228705 7.646257 42 H 6.929990 4.951534 3.745979 3.857653 5.120896 43 H 9.361016 7.287108 6.085188 5.919144 7.425038 44 H 9.682347 7.551091 6.609713 7.678616 9.346836 45 H 10.517560 8.334169 7.207495 7.558192 9.262256 31 32 33 34 35 31 H 0.000000 32 C 5.521685 0.000000 33 H 4.869704 2.170650 0.000000 34 H 5.131520 2.160933 1.744345 0.000000 35 H 5.686399 2.159077 3.770713 2.693534 0.000000 36 C 6.182402 6.519343 5.114676 4.390435 6.523791 37 C 5.364670 4.642174 3.935681 2.591985 4.202171 38 C 3.792146 5.552086 4.274849 3.789096 5.522040 39 C 5.042061 6.455373 4.944335 4.490343 6.539836 40 C 6.314870 5.696436 4.658767 3.543953 5.475904 41 H 5.863286 4.259880 4.056834 2.415817 3.489384 42 H 2.946695 5.875689 4.618928 4.398725 5.905436 43 H 5.321336 7.334908 5.677267 5.446674 7.536254 44 H 7.349623 6.111096 5.228534 4.013676 5.829375 45 H 7.145449 7.431115 5.935289 5.296517 7.509092 36 37 38 39 40 36 C 0.000000 37 C 2.417388 0.000000 38 C 2.420176 2.414670 0.000000 39 C 1.398752 2.786268 1.392321 0.000000 40 C 1.394706 1.396605 2.791342 2.415617 0.000000 41 H 3.400868 1.087593 3.401071 3.873479 2.154069 42 H 3.407627 3.394263 1.085679 2.158042 3.876631 43 H 2.157786 3.873147 2.150359 1.086933 3.400916 44 H 2.156613 2.154011 3.877979 3.403013 1.086728 45 H 1.086680 3.403321 3.404463 2.159544 2.156089 41 42 43 44 45 41 H 0.000000 42 H 4.291854 0.000000 43 H 4.960236 2.485536 0.000000 44 H 2.476055 4.963112 4.302079 0.000000 45 H 4.299104 4.306123 2.487000 2.487222 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 0.989537 -0.183420 0.740435 2 1 0 -3.368757 -1.286350 -2.733097 3 1 0 -2.307366 2.441546 -0.511701 4 6 0 -0.405959 3.216610 0.196741 5 1 0 -2.871352 -2.920823 -2.260236 6 6 0 -3.598805 -1.662813 -0.599593 7 1 0 -3.330876 -2.465431 0.096841 8 1 0 -4.687705 -1.637302 -0.672275 9 1 0 -1.836601 1.830387 1.062326 10 1 0 -0.929629 4.162609 0.373158 11 6 0 0.474194 0.728462 -0.916761 12 1 0 0.726864 -0.101697 -1.570206 13 7 0 -1.735296 -0.183036 -0.769493 14 1 0 0.862241 0.656893 1.439370 15 6 0 -1.444829 2.090227 0.073278 16 6 0 -0.913580 0.848470 -0.610652 17 8 0 0.193562 -1.210822 0.907624 18 6 0 1.287126 1.994774 -1.196590 19 1 0 -3.694825 0.509886 -0.365447 20 6 0 -3.040712 -0.319021 -0.078420 21 6 0 -1.480703 -1.338131 -1.668379 22 6 0 -2.968984 -0.320116 1.482278 23 1 0 -0.171258 3.426967 -1.938042 24 6 0 2.432549 -0.503369 0.485565 25 1 0 1.141372 4.152247 -1.013661 26 8 0 -4.036523 -0.131401 2.048586 27 8 0 -1.824809 -0.542693 2.046804 28 1 0 -0.842530 -0.894459 1.431300 29 1 0 -0.961105 -0.995012 -2.567195 30 6 0 -2.887768 -1.874291 -1.942073 31 1 0 -0.855996 -2.072088 -1.154407 32 6 0 0.469387 3.287254 -1.055314 33 1 0 1.712459 1.929451 -2.205472 34 1 0 2.149778 2.038362 -0.520352 35 1 0 0.228259 3.044798 1.076513 36 6 0 5.134500 -1.130625 0.049630 37 6 0 3.445351 0.344203 0.952638 38 6 0 2.789688 -1.681364 -0.186579 39 6 0 4.129491 -1.990380 -0.405657 40 6 0 4.789569 0.034306 0.734584 41 1 0 3.181953 1.238803 1.512255 42 1 0 2.005674 -2.357995 -0.512448 43 1 0 4.394287 -2.907827 -0.924885 44 1 0 5.564338 0.698134 1.108808 45 1 0 6.179693 -1.375181 -0.119595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4592350 0.1936850 0.1718095 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 1910.9286042705 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=2539362161. Error on total polarization charges = 0.01008 SCF Done: E(RB3LYP) = -980.182947737 A.U. after 13 cycles Convg = 0.8456D-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 -- -19.13182 -19.12497 -19.10921 -14.40058 -10.29769 Alpha occ. eigenvalues -- -10.26727 -10.26722 -10.23711 -10.22844 -10.20409 Alpha occ. eigenvalues -- -10.20066 -10.19979 -10.19820 -10.19535 -10.19470 Alpha occ. eigenvalues -- -10.19371 -10.19335 -10.19292 -10.19130 -10.18886 Alpha occ. eigenvalues -- -10.18734 -10.18367 -1.05825 -1.01701 -0.98770 Alpha occ. eigenvalues -- -0.97034 -0.85783 -0.85030 -0.80640 -0.77113 Alpha occ. eigenvalues -- -0.76159 -0.74747 -0.74442 -0.73280 -0.66172 Alpha occ. eigenvalues -- -0.64901 -0.63684 -0.61067 -0.60158 -0.59263 Alpha occ. eigenvalues -- -0.57778 -0.56648 -0.55124 -0.52978 -0.51698 Alpha occ. eigenvalues -- -0.51200 -0.48900 -0.47706 -0.46569 -0.45458 Alpha occ. eigenvalues -- -0.44882 -0.44620 -0.44115 -0.43325 -0.43013 Alpha occ. eigenvalues -- -0.42575 -0.42101 -0.41755 -0.41359 -0.40586 Alpha occ. eigenvalues -- -0.40100 -0.39276 -0.38756 -0.37243 -0.36316 Alpha occ. eigenvalues -- -0.35892 -0.35684 -0.35588 -0.34577 -0.34342 Alpha occ. eigenvalues -- -0.33827 -0.32779 -0.32123 -0.31803 -0.30112 Alpha occ. eigenvalues -- -0.27934 -0.26539 -0.25494 -0.25291 -0.24714 Alpha occ. eigenvalues -- -0.22337 Alpha virt. eigenvalues -- -0.05788 -0.00606 0.00408 0.03361 0.07220 Alpha virt. eigenvalues -- 0.08257 0.08798 0.09562 0.10370 0.11055 Alpha virt. eigenvalues -- 0.11677 0.12821 0.13070 0.14059 0.14236 Alpha virt. eigenvalues -- 0.15152 0.15566 0.15909 0.16349 0.16654 Alpha virt. eigenvalues -- 0.16887 0.17484 0.17912 0.18949 0.19095 Alpha virt. eigenvalues -- 0.19536 0.20350 0.20971 0.21121 0.21987 Alpha virt. eigenvalues -- 0.22797 0.23364 0.23971 0.24464 0.24827 Alpha virt. eigenvalues -- 0.26256 0.26657 0.27510 0.28293 0.29892 Alpha virt. eigenvalues -- 0.30581 0.30984 0.31206 0.33137 0.33622 Alpha virt. eigenvalues -- 0.35348 0.36938 0.38883 0.40772 0.45126 Alpha virt. eigenvalues -- 0.48074 0.48416 0.48662 0.49827 0.51702 Alpha virt. eigenvalues -- 0.51945 0.52200 0.52965 0.53910 0.54368 Alpha virt. eigenvalues -- 0.55489 0.55683 0.56463 0.57374 0.57874 Alpha virt. eigenvalues -- 0.58380 0.58830 0.59115 0.59357 0.60157 Alpha virt. eigenvalues -- 0.60485 0.61511 0.62095 0.62715 0.63152 Alpha virt. eigenvalues -- 0.63804 0.64105 0.64400 0.65022 0.65657 Alpha virt. eigenvalues -- 0.66140 0.66245 0.68010 0.69566 0.70774 Alpha virt. eigenvalues -- 0.71107 0.72317 0.72935 0.74634 0.75916 Alpha virt. eigenvalues -- 0.77047 0.77911 0.79230 0.80173 0.80820 Alpha virt. eigenvalues -- 0.81894 0.82879 0.83380 0.83949 0.84418 Alpha virt. eigenvalues -- 0.84641 0.85165 0.85465 0.85904 0.86691 Alpha virt. eigenvalues -- 0.87035 0.87898 0.88135 0.89343 0.90250 Alpha virt. eigenvalues -- 0.90916 0.91136 0.91616 0.92935 0.93890 Alpha virt. eigenvalues -- 0.94248 0.94263 0.95141 0.96014 0.96294 Alpha virt. eigenvalues -- 0.97303 0.98269 0.98780 1.00720 1.01429 Alpha virt. eigenvalues -- 1.02788 1.04408 1.04725 1.05040 1.06634 Alpha virt. eigenvalues -- 1.08739 1.10436 1.11232 1.12259 1.12777 Alpha virt. eigenvalues -- 1.13110 1.15570 1.17029 1.17859 1.20087 Alpha virt. eigenvalues -- 1.21900 1.23129 1.23534 1.26017 1.26757 Alpha virt. eigenvalues -- 1.28694 1.32086 1.33922 1.35643 1.36307 Alpha virt. eigenvalues -- 1.39289 1.41101 1.42060 1.43894 1.44638 Alpha virt. eigenvalues -- 1.45002 1.46185 1.46463 1.47347 1.48079 Alpha virt. eigenvalues -- 1.49197 1.51267 1.52773 1.53470 1.54711 Alpha virt. eigenvalues -- 1.57421 1.60309 1.61261 1.65317 1.66196 Alpha virt. eigenvalues -- 1.67404 1.67578 1.69722 1.72134 1.74314 Alpha virt. eigenvalues -- 1.76737 1.77258 1.78032 1.78228 1.79290 Alpha virt. eigenvalues -- 1.80138 1.80732 1.82037 1.82525 1.83907 Alpha virt. eigenvalues -- 1.84122 1.86215 1.87199 1.87594 1.88418 Alpha virt. eigenvalues -- 1.89642 1.89968 1.90823 1.91850 1.92981 Alpha virt. eigenvalues -- 1.94658 1.95334 1.96297 1.96742 1.98162 Alpha virt. eigenvalues -- 1.99413 2.00386 2.01508 2.01853 2.02958 Alpha virt. eigenvalues -- 2.03569 2.04577 2.05343 2.05770 2.08747 Alpha virt. eigenvalues -- 2.09307 2.11305 2.12557 2.13931 2.14244 Alpha virt. eigenvalues -- 2.15354 2.16045 2.17912 2.19274 2.19771 Alpha virt. eigenvalues -- 2.20644 2.21432 2.22254 2.25922 2.27808 Alpha virt. eigenvalues -- 2.30253 2.30803 2.31847 2.32954 2.34937 Alpha virt. eigenvalues -- 2.35989 2.37322 2.37817 2.38356 2.41093 Alpha virt. eigenvalues -- 2.41952 2.43077 2.45319 2.47130 2.48835 Alpha virt. eigenvalues -- 2.50292 2.51600 2.52984 2.53311 2.55470 Alpha virt. eigenvalues -- 2.58101 2.59390 2.60523 2.61315 2.64099 Alpha virt. eigenvalues -- 2.65401 2.66345 2.69375 2.71071 2.72426 Alpha virt. eigenvalues -- 2.73979 2.74515 2.74870 2.75663 2.76203 Alpha virt. eigenvalues -- 2.78612 2.82422 2.83866 2.90591 2.93710 Alpha virt. eigenvalues -- 2.94761 2.97797 3.01922 3.05948 3.10074 Alpha virt. eigenvalues -- 3.17422 3.18871 3.40958 3.94368 4.01289 Alpha virt. eigenvalues -- 4.08897 4.12273 4.13577 4.17077 4.17371 Alpha virt. eigenvalues -- 4.22747 4.24439 4.27989 4.31949 4.34653 Alpha virt. eigenvalues -- 4.38512 4.39645 4.44438 4.49836 4.49977 Alpha virt. eigenvalues -- 4.55679 4.60640 4.68083 4.72431 4.78157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.930854 0.000001 0.000176 0.000215 0.000002 -0.000040 2 H 0.000001 0.559905 0.000002 0.000000 -0.030342 -0.038357 3 H 0.000176 0.000002 0.538903 -0.030230 0.000000 -0.000011 4 C 0.000215 0.000000 -0.030230 5.026351 0.000000 -0.000007 5 H 0.000002 -0.030342 0.000000 0.000000 0.540224 -0.026147 6 C -0.000040 -0.038357 -0.000011 -0.000007 -0.026147 5.071257 7 H -0.000009 0.004690 0.000001 0.000000 -0.005678 0.375821 8 H 0.000000 -0.005569 -0.000003 0.000000 0.000561 0.373455 9 H -0.000074 0.000002 -0.028447 -0.028402 0.000000 0.000190 10 H 0.000018 0.000000 -0.006844 0.374077 0.000000 0.000000 11 C 0.171444 0.000013 0.002939 -0.006143 -0.000003 -0.000352 12 H -0.017332 -0.000012 -0.000216 -0.000341 0.000001 0.000017 13 N -0.013245 -0.001143 -0.005681 0.004164 0.003758 -0.044879 14 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-0.048773 -0.046329 0.510616 0.356471 0.006358 38 C -0.048773 5.002662 0.509245 -0.044717 0.005978 0.357677 39 C -0.046329 0.509245 4.905990 -0.027556 0.000316 -0.044459 40 C 0.510616 -0.044717 -0.027556 4.891356 -0.042403 0.000233 41 H 0.356471 0.005978 0.000316 -0.042403 0.571977 -0.000150 42 H 0.006358 0.357677 -0.044459 0.000233 -0.000150 0.570342 43 H 0.000785 -0.039839 0.362106 0.004484 0.000016 -0.004815 44 H -0.038082 0.000762 0.004454 0.360779 -0.004974 0.000016 45 H 0.004767 0.004502 -0.041934 -0.041877 -0.000164 -0.000156 43 44 45 1 C -0.000165 -0.000158 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 0.000004 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 14 H 0.000002 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 O 0.000002 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 0.000000 0.000000 24 C 0.003404 0.003405 0.000586 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 0.000000 0.000000 33 H 0.000000 0.000001 0.000000 34 H 0.000000 -0.000028 0.000000 35 H 0.000000 0.000000 0.000000 36 C -0.041887 -0.041586 0.362820 37 C 0.000785 -0.038082 0.004767 38 C -0.039839 0.000762 0.004502 39 C 0.362106 0.004454 -0.041934 40 C 0.004484 0.360779 -0.041877 41 H 0.000016 -0.004974 -0.000164 42 H -0.004815 0.000016 -0.000156 43 H 0.571985 -0.000171 -0.005177 44 H -0.000171 0.570470 -0.005215 45 H -0.005177 -0.005215 0.572500 Mulliken atomic charges: 1 1 C 0.091235 2 H 0.166880 3 H 0.191474 4 C -0.278059 5 H 0.170667 6 C -0.311211 7 H 0.168925 8 H 0.176754 9 H 0.196451 10 H 0.155427 11 C -0.242681 12 H 0.174101 13 N -0.417321 14 H 0.145827 15 C -0.368043 16 C 0.388967 17 O -0.642186 18 C -0.286761 19 H 0.186147 20 C -0.039554 21 C -0.144144 22 C 0.589328 23 H 0.144827 24 C 0.150006 25 H 0.147038 26 O -0.559107 27 O -0.660586 28 H 0.489348 29 H 0.184512 30 C -0.296729 31 H 0.196792 32 C -0.272068 33 H 0.155659 34 H 0.154680 35 H 0.154267 36 C -0.141058 37 C -0.197070 38 C -0.182662 39 C -0.146239 40 C -0.147978 41 H 0.152402 42 H 0.152810 43 H 0.149266 44 H 0.150324 45 H 0.149341 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.237062 4 C 0.031636 6 C 0.034468 11 C -0.068580 13 N -0.417321 15 C 0.019882 16 C 0.388967 17 O -0.152838 18 C 0.023579 20 C 0.146593 21 C 0.237160 22 C 0.589328 24 C 0.150006 26 O -0.559107 27 O -0.660586 30 C 0.040819 32 C 0.019797 36 C 0.008283 37 C -0.044668 38 C -0.029852 39 C 0.003027 40 C 0.002346 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 6857.4306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1173 Y= 2.5654 Z= -8.9663 Tot= 10.1945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.3012 YY= -118.2605 ZZ= -140.5659 XY= 1.7702 XZ= 23.9359 YZ= 9.0240 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5920 YY= 13.4487 ZZ= -8.8567 XY= 1.7702 XZ= 23.9359 YZ= 9.0240 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 117.6351 YYY= 0.7380 ZZZ= -36.0765 XYY= -16.6317 XXY= -12.3141 XXZ= -82.5241 XZZ= 27.3120 YZZ= 3.3064 YYZ= -10.1487 XYZ= 4.2001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5847.6343 YYYY= -2020.6228 ZZZZ= -1173.7468 XXXY= -10.3661 XXXZ= 329.6883 YYYX= 4.5957 YYYZ= 29.0925 ZZZX= 92.1239 ZZZY= 21.8170 XXYY= -1246.3754 XXZZ= -1350.5109 YYZZ= -527.5845 XXYZ= 76.7864 YYXZ= -19.2566 ZZXY= 17.9387 N-N= 1.910928604271D+03 E-N=-6.100712108198D+03 KE= 9.709745156925D+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 anti -S HL TS step 2\\0,1\C,0,0.989537,-0.18342,0.740435\H,0 ,-3.368757,-1.28635,-2.733097\H,0,-2.307366,2.441546,-0.511701\C,0,-0. 405959,3.21661,0.196741\H,0,-2.871352,-2.920823,-2.260236\C,0,-3.59880 5,-1.662813,-0.599593\H,0,-3.330876,-2.465431,0.096841\H,0,-4.687705,- 1.637302,-0.672275\H,0,-1.836601,1.830387,1.062326\H,0,-0.929629,4.162 609,0.373158\C,0,0.474194,0.728462,-0.916761\H,0,0.726864,-0.101697,-1 .570206\N,0,-1.735296,-0.183036,-0.769493\H,0,0.862241,0.656893,1.4393 7\C,0,-1.444829,2.090227,0.073278\C,0,-0.91358,0.84847,-0.610652\O,0,0 .193562,-1.210822,0.907624\C,0,1.287126,1.994774,-1.19659\H,0,-3.69482 5,0.509886,-0.365447\C,0,-3.040712,-0.319021,-0.07842\C,0,-1.480703,-1 .338131,-1.668379\C,0,-2.968984,-0.320116,1.482278\H,0,-0.171258,3.426 967,-1.938042\C,0,2.432549,-0.503369,0.485565\H,0,1.141372,4.152247,-1 .013661\O,0,-4.036523,-0.131401,2.048586\O,0,-1.824809,-0.542693,2.046 804\H,0,-0.84253,-0.894459,1.4313\H,0,-0.961105,-0.995012,-2.567195\C, 0,-2.887768,-1.874291,-1.942073\H,0,-0.855996,-2.072088,-1.154407\C,0, 0.469387,3.287254,-1.055314\H,0,1.712459,1.929451,-2.205472\H,0,2.1497 78,2.038362,-0.520352\H,0,0.228259,3.044798,1.076513\C,0,5.1345,-1.130 625,0.04963\C,0,3.445351,0.344203,0.952638\C,0,2.789688,-1.681364,-0.1 86579\C,0,4.129491,-1.99038,-0.405657\C,0,4.789569,0.034306,0.734584\H ,0,3.181953,1.238803,1.512255\H,0,2.005674,-2.357995,-0.512448\H,0,4.3 94287,-2.907827,-0.924885\H,0,5.564338,0.698134,1.108808\H,0,6.179693, -1.375181,-0.119595\\Version=EM64L-G09RevC.01\State=1-A\HF=-980.182947 7\RMSD=8.456e-09\Dipole=1.6198728,1.0093199,-3.5276225\Quadrupole=-3.4 140417,9.9987964,-6.5847547,1.3161316,17.7957885,6.709145\PG=C01 [X(C1 8H23N1O3)]\\@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 23 minutes 49.7 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 7 11:50:50 2012.