Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_13082/Gau-13120.inp -scrdir=/var/condor/execute/dir_13082/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 13121. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 3-Feb-2009 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=3015MB %NoSave %Chk=chk.chk ----------------------------------------------------------------- # b3lyp/aug-cc-pvdz polar(optrot) scrf(IEFPCM,solvent=chloroform) ----------------------------------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,25=1,30=1,36=2,70=2201,72=7,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=7,96=-2/2; 8/6=4,10=90,11=11/1; 10/6=1,13=10,46=3,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ---------------------------------------- Optical rotation for literature compound ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0. 0. 0. C 0 0. 1.4015 0. C 0 1.1648 2.1605 0. C 0 2.3978 1.5198 0.0021 C 0 2.4437 0.1351 -0.0049 C 0 1.269 -0.6178 -0.0088 O 0 1.4631 -1.967 -0.0212 C 0 -1.3138 -0.8005 0.0356 C 0 -1.4557 -1.7481 -1.191 C 0 -2.5376 0.1258 0.0119 C 0 -1.2644 -1.0973 -2.5804 C 0 -0.1201 -1.7783 -3.346 C 0 0.2677 -1.1004 -4.6546 C 0 -2.569 -1.1032 -3.3789 C 0 -1.3942 -1.6603 1.3275 C 0 -1.3345 -0.8902 2.6419 H 0 -0.9467 1.9263 0.0022 H 0 1.1029 3.2429 0.0007 H 0 3.3197 2.0913 0.0048 H 0 3.385 -0.4025 -0.0111 H 0 0.6185 -2.4102 -0.131 H 0 -0.7773 -2.6086 -1.1083 H 0 -2.4528 -2.2002 -1.1251 H 0 -2.5862 0.7139 -0.9079 H 0 -2.5511 0.8208 0.8533 H 0 -3.4471 -0.4789 0.0686 H 0 -0.965 -0.0522 -2.4246 H 0 -0.3996 -2.8229 -3.5412 H 0 0.7586 -1.816 -2.6927 H 0 1.1327 -1.5929 -5.1063 H 0 0.5343 -0.052 -4.4892 H 0 -0.5415 -1.1271 -5.3888 H 0 -2.47 -0.5685 -4.3267 H 0 -3.3792 -0.6288 -2.8182 H 0 -2.8813 -2.1287 -3.6054 H 0 -0.5871 -2.4013 1.3372 H 0 -2.3251 -2.239 1.2821 H 0 -1.3306 -1.5836 3.4868 H 0 -2.1936 -0.2276 2.7707 H 0 -0.4284 -0.2828 2.7039 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 1.401500 0.000000 3 6 0 1.164800 2.160500 0.000000 4 6 0 2.397800 1.519800 0.002100 5 6 0 2.443700 0.135100 -0.004900 6 6 0 1.269000 -0.617800 -0.008800 7 8 0 1.463100 -1.967000 -0.021200 8 6 0 -1.313800 -0.800500 0.035600 9 6 0 -1.455700 -1.748100 -1.191000 10 6 0 -2.537600 0.125800 0.011900 11 6 0 -1.264400 -1.097300 -2.580400 12 6 0 -0.120100 -1.778300 -3.346000 13 6 0 0.267700 -1.100400 -4.654600 14 6 0 -2.569000 -1.103200 -3.378900 15 6 0 -1.394200 -1.660300 1.327500 16 6 0 -1.334500 -0.890200 2.641900 17 1 0 -0.946700 1.926300 0.002200 18 1 0 1.102900 3.242900 0.000700 19 1 0 3.319700 2.091300 0.004800 20 1 0 3.385000 -0.402500 -0.011100 21 1 0 0.618500 -2.410200 -0.131000 22 1 0 -0.777300 -2.608600 -1.108300 23 1 0 -2.452800 -2.200200 -1.125100 24 1 0 -2.586200 0.713900 -0.907900 25 1 0 -2.551100 0.820800 0.853300 26 1 0 -3.447100 -0.478900 0.068600 27 1 0 -0.965000 -0.052200 -2.424600 28 1 0 -0.399600 -2.822900 -3.541200 29 1 0 0.758600 -1.816000 -2.692700 30 1 0 1.132700 -1.592900 -5.106300 31 1 0 0.534300 -0.052000 -4.489200 32 1 0 -0.541500 -1.127100 -5.388800 33 1 0 -2.470000 -0.568500 -4.326700 34 1 0 -3.379200 -0.628800 -2.818200 35 1 0 -2.881300 -2.128700 -3.605400 36 1 0 -0.587100 -2.401300 1.337200 37 1 0 -2.325100 -2.239000 1.282100 38 1 0 -1.330600 -1.583600 3.486800 39 1 0 -2.193600 -0.227600 2.770700 40 1 0 -0.428400 -0.282800 2.703900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401500 0.000000 3 C 2.454490 1.390266 0.000000 4 C 2.838880 2.400717 1.389529 0.000000 5 C 2.447437 2.752356 2.395382 1.385478 0.000000 6 C 1.411423 2.384955 2.780267 2.417363 1.395275 7 O 2.451571 3.672588 4.138320 3.609984 2.319626 8 C 1.538876 2.564399 3.861638 4.377315 3.872440 9 C 2.567761 3.668450 4.854138 5.191543 4.489832 10 C 2.540744 2.840240 4.224679 5.128499 4.981337 11 C 3.075913 3.808041 4.813807 5.189434 4.679959 12 C 3.791107 4.617496 5.325489 5.331703 4.625702 13 C 4.790391 5.291169 5.753569 5.752185 5.280260 14 C 4.385633 4.928514 6.000830 6.555943 6.168016 15 C 2.542173 3.616721 4.786361 5.123376 4.441647 16 C 3.090790 3.743316 4.746884 5.167853 4.725631 17 H 2.146364 1.082433 2.124450 3.369113 3.834483 18 H 3.425316 2.146426 1.084169 2.155421 3.384700 19 H 3.923515 3.390613 2.156016 1.084675 2.143406 20 H 3.408864 3.835722 3.390926 2.161013 1.084019 21 H 2.491740 3.863775 4.605095 4.316077 3.134615 22 H 2.938931 4.232426 5.267295 5.325217 4.372668 23 H 3.481804 4.500480 5.776555 6.215891 5.539331 24 H 2.832378 2.825864 4.121521 5.130091 5.142987 25 H 2.812462 2.751989 4.041142 5.069986 5.114168 26 H 3.480883 3.927227 5.314204 6.177546 5.923168 27 H 2.610102 2.987165 3.912898 4.434916 4.184407 28 H 4.546267 5.526783 6.310445 6.264141 5.416598 29 H 3.335261 4.263615 4.819563 4.590913 3.724328 30 H 5.467599 6.026918 6.337455 6.114338 5.543373 31 H 4.521183 4.748795 5.044364 5.110280 4.877475 32 H 5.531975 5.977140 6.539032 6.686357 6.284182 33 H 5.014422 5.357437 6.275312 6.840686 6.581600 34 H 4.444843 4.845963 6.030786 6.778223 6.511863 35 H 5.082535 5.810603 6.911373 7.361692 6.814985 36 H 2.810522 4.073583 5.066288 5.105599 4.173764 37 H 3.473182 4.505897 5.760103 6.170313 5.480344 38 H 4.054141 4.779026 5.692370 5.972871 5.421369 39 H 3.541251 3.891353 4.965748 5.639105 5.416646 40 H 2.752195 3.214260 3.977320 4.305403 3.970037 6 7 8 9 10 6 C 0.000000 7 O 1.363147 0.000000 8 C 2.589634 3.012494 0.000000 9 C 3.177918 3.152101 1.556480 0.000000 10 C 3.878605 4.515142 1.535018 2.475677 0.000000 11 C 3.641588 3.839940 2.633246 1.546146 3.136404 12 C 3.796480 3.687333 3.717019 2.535501 4.554711 13 C 4.776920 4.862959 4.958736 3.922518 5.581173 14 C 5.130637 5.317719 3.650475 2.538157 3.606792 15 C 3.156761 3.174464 1.553939 2.520780 2.495660 16 C 3.725403 4.009759 2.607925 3.929606 3.065388 17 H 3.373706 4.578806 2.751602 3.896668 2.402677 18 H 3.864283 5.222383 4.710705 5.733818 4.792669 19 H 3.397761 4.462896 5.461939 6.243026 6.178285 20 H 2.126926 2.478197 4.715857 5.160928 5.946160 21 H 1.910702 0.960121 2.520451 2.421628 4.051257 22 H 3.059335 2.571542 2.205803 1.098875 3.439542 23 H 4.195463 4.075199 2.145625 1.096789 2.590412 24 H 4.176646 4.936628 2.191484 2.723898 1.092820 25 H 4.172044 4.964915 2.197307 3.460970 1.091403 26 H 4.718780 5.131527 2.157657 2.676403 1.093649 27 H 3.338675 3.916435 2.595033 2.153748 2.905389 28 H 4.486039 4.073404 4.209437 2.791770 5.088261 29 H 2.983205 2.766954 3.573472 2.676348 4.685124 30 H 5.191715 5.109536 5.749121 4.696113 6.528476 31 H 4.575358 4.949032 4.944648 4.208917 5.452347 32 H 5.699272 5.790940 5.488828 4.340844 5.892515 33 H 5.711988 5.996867 4.518881 3.500411 4.394323 34 H 5.431263 5.749944 3.526972 2.756894 3.047487 35 H 5.695906 5.634399 4.180676 2.829579 4.276185 36 H 2.904771 2.497436 2.187422 2.751896 3.456458 37 H 4.148767 4.015350 2.155405 2.667033 2.692739 38 H 4.462052 4.500869 3.538970 4.682363 4.056332 39 H 4.457295 4.918503 2.929682 4.307143 2.802535 40 H 3.217473 3.720278 2.858631 4.286338 3.444204 11 12 13 14 15 11 C 0.000000 12 C 1.536010 0.000000 13 C 2.578691 1.523933 0.000000 14 C 1.529581 2.540463 3.110351 0.000000 15 C 3.950380 4.845499 6.233853 4.882696 0.000000 16 C 5.226875 6.174013 7.473295 6.149747 1.524554 17 H 3.989099 5.061400 5.685197 4.820951 3.849724 18 H 5.577053 6.156994 6.421342 6.617638 5.660148 19 H 6.153406 6.167162 6.419631 7.505401 6.168054 20 H 5.357329 5.029921 5.636197 6.876276 5.120026 21 H 3.356870 3.358728 4.722456 4.734687 2.596254 22 H 2.165265 2.475603 3.992861 3.260681 2.685695 23 H 2.178665 3.248367 4.589995 2.509288 2.725321 24 H 2.797295 4.270485 5.047196 3.067245 3.471988 25 H 4.138236 5.504471 6.478704 4.649044 2.778334 26 H 3.487664 4.941342 6.041078 3.611934 2.682337 27 H 1.098248 2.131257 2.755208 2.141986 4.104687 28 H 2.156087 1.098823 2.156839 2.773086 5.103441 29 H 2.149807 1.095598 2.145255 3.471581 4.562981 30 H 3.517368 2.168533 1.093076 4.114158 6.912565 31 H 2.823383 2.171464 1.094338 3.459517 6.335593 32 H 2.900101 2.185102 1.092963 2.855000 6.791177 33 H 2.186930 2.819117 2.808102 1.092717 5.858272 34 H 2.179087 3.495948 4.110310 1.093556 4.710737 35 H 2.174575 2.795406 3.474827 1.095666 5.173429 36 H 4.184106 4.747481 6.190694 5.277745 1.095712 37 H 4.165029 5.147191 6.577494 4.803587 1.097055 38 H 6.087018 6.941929 8.310863 6.993015 2.161598 39 H 5.500369 6.642145 7.871141 6.222956 2.185062 40 H 5.411666 6.239620 7.436434 6.500437 2.173650 16 17 18 19 20 16 C 0.000000 17 H 3.879572 0.000000 18 H 5.477168 2.436041 0.000000 19 H 6.124150 4.269590 2.498080 0.000000 20 H 5.435986 4.918039 4.300821 2.494705 0.000000 21 H 3.716663 4.612247 5.675344 5.251516 3.420345 22 H 4.162616 4.671962 6.245405 6.333519 4.836886 23 H 4.142099 4.535101 6.598315 7.281168 6.209076 24 H 4.091573 2.232970 4.564083 6.132692 6.140507 25 H 2.758029 2.126170 4.466006 6.066335 6.122167 26 H 3.354716 3.470071 5.878682 7.238755 6.832992 27 H 5.148611 3.131159 4.584318 5.371706 4.987002 28 H 6.545234 5.950622 7.183070 7.110321 5.713417 29 H 5.804837 4.916843 5.741552 5.394695 4.010852 30 H 8.161830 6.542587 7.033299 6.669306 5.696575 31 H 7.419406 5.126374 5.598113 5.705105 5.320030 32 H 8.073234 6.208890 7.130755 7.372780 6.697918 33 H 7.067831 5.223394 6.783714 7.704353 7.275506 34 H 5.836251 4.516663 6.559381 7.761671 7.327034 35 H 6.554024 5.761986 7.598151 8.324322 7.427333 36 H 2.131730 4.543089 6.041467 6.100970 4.646579 37 H 2.156294 4.570323 6.591236 7.228192 6.135987 38 H 1.093012 4.960768 6.431945 6.874191 5.988922 39 H 1.092557 3.722719 5.530297 6.589687 6.236167 40 H 1.092610 3.528164 4.699227 5.193240 4.682689 21 22 23 24 25 21 H 0.000000 22 H 1.715440 0.000000 23 H 3.234999 1.724637 0.000000 24 H 4.542431 3.788309 2.925227 0.000000 25 H 4.631908 4.330707 3.612502 1.764790 0.000000 26 H 4.505426 3.612277 2.318712 1.765637 1.762893 27 H 3.650786 2.881503 2.918245 2.348527 3.744659 28 H 3.582780 2.471353 3.231242 4.921833 6.100585 29 H 2.633440 2.344681 3.594172 4.557806 5.520955 30 H 5.068135 4.545740 5.392085 6.064496 7.410342 31 H 4.956017 4.437002 4.985449 4.811427 6.230873 32 H 5.535016 4.535761 4.794137 5.258188 6.840805 33 H 5.525811 4.169573 3.593464 3.653251 5.363686 34 H 5.135760 3.689614 2.488795 2.465956 4.033237 35 H 4.939565 3.300398 2.518057 3.929881 5.356173 36 H 1.899779 2.461629 3.095836 4.329128 3.804390 37 H 3.269701 2.871637 2.410897 3.685633 3.097954 38 H 4.191746 4.740434 4.786350 5.115508 3.769096 39 H 4.592550 4.766729 4.374425 3.817415 2.214356 40 H 3.695739 4.479280 4.736651 4.323727 3.024650 26 27 28 29 30 26 H 0.000000 27 H 3.543859 0.000000 28 H 5.273732 3.040272 0.000000 29 H 5.205817 2.480658 1.753633 0.000000 30 H 6.999654 3.737060 2.512047 2.452588 0.000000 31 H 6.066905 2.551563 3.073884 2.527730 1.764445 32 H 6.216582 3.181390 2.511872 3.071449 1.760603 33 H 4.503489 2.479834 3.160045 3.827541 3.825783 34 H 2.891487 2.513116 3.770255 4.306574 5.149964 35 H 4.066970 3.062409 2.577765 3.765591 4.318794 36 H 3.672134 4.451092 4.900172 4.288774 6.717880 37 H 2.414419 4.513490 5.226157 5.048482 7.292838 38 H 4.169415 6.117475 7.196903 6.527250 8.939200 39 H 2.989274 5.341476 7.056493 6.409933 8.658836 40 H 4.011958 5.161650 6.741974 5.734367 8.071717 31 32 33 34 35 31 H 0.000000 32 H 1.767050 0.000000 33 H 3.052703 2.271388 0.000000 34 H 4.294231 3.861195 1.762343 0.000000 35 H 4.093911 3.107794 1.767389 1.765584 0.000000 36 H 6.381511 6.845783 6.243735 5.310831 5.455910 37 H 6.801988 6.994173 5.854076 4.529496 4.920283 38 H 8.333080 8.922295 7.961121 6.697868 7.280186 39 H 7.757475 8.373528 7.110956 5.727339 6.688928 40 H 7.260905 8.137409 7.326602 6.270608 7.016504 36 37 38 39 40 36 H 0.000000 37 H 1.746431 0.000000 38 H 2.417066 2.505849 0.000000 39 H 3.059532 2.505784 1.759632 0.000000 40 H 2.526083 3.073386 1.766063 1.767326 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 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 0.933836 0.102369 0.233482 2 6 0 1.374710 0.547183 1.487266 3 6 0 1.976033 1.784967 1.685105 4 6 0 2.160161 2.636020 0.602240 5 6 0 1.732582 2.238680 -0.654282 6 6 0 1.126599 0.995952 -0.841910 7 8 0 0.751474 0.738921 -2.126972 8 6 0 0.305004 -1.290647 0.054000 9 6 0 -1.137205 -1.211896 -0.526052 10 6 0 0.194212 -2.034360 1.392244 11 6 0 -2.118878 -0.274181 0.213933 12 6 0 -2.663471 0.801700 -0.737500 13 6 0 -3.502998 1.883190 -0.068214 14 6 0 -3.242866 -1.066479 0.883660 15 6 0 1.168018 -2.159962 -0.902151 16 6 0 2.607538 -2.401258 -0.461900 17 1 0 1.247095 -0.097382 2.347447 18 1 0 2.297887 2.075241 2.678872 19 1 0 2.629317 3.605307 0.732219 20 1 0 1.850903 2.876194 -1.523002 21 1 0 0.250697 -0.079749 -2.155853 22 1 0 -1.122571 -0.938174 -1.590189 23 1 0 -1.530691 -2.235663 -0.529844 24 1 0 -0.460744 -1.513649 2.095201 25 1 0 1.163162 -2.168963 1.876164 26 1 0 -0.228261 -3.027831 1.217317 27 1 0 -1.557212 0.250128 0.998649 28 1 0 -3.254118 0.310672 -1.523274 29 1 0 -1.815975 1.274956 -1.245551 30 1 0 -3.793741 2.651662 -0.789140 31 1 0 -2.941894 2.376554 0.731367 32 1 0 -4.421666 1.482016 0.367303 33 1 0 -3.893786 -0.424959 1.482646 34 1 0 -2.843013 -1.838311 1.547179 35 1 0 -3.865782 -1.566734 0.133857 36 1 0 1.194841 -1.708352 -1.900106 37 1 0 0.655504 -3.121798 -1.027577 38 1 0 3.148290 -2.963056 -1.227827 39 1 0 2.664067 -2.978819 0.463794 40 1 0 3.136246 -1.458318 -0.303384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5997611 0.4469706 0.3463448 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 584 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. 584 basis functions, 952 primitive gaussians, 616 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1188.2707175379 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 C * 0.00 1.00 1.925 C2 [s] C6 [s] C8 [s] 2 CH * 0.00 1.00 2.125 C1 [s] C3 [d] 3 CH * 0.00 1.00 2.125 C2 [d] C4 [d] 4 CH * 0.00 1.00 2.125 C3 [d] C5 [d] 5 CH * 0.00 1.00 2.125 C4 [d] C6 [s] 6 C * 0.00 1.00 1.925 C1 [s] C5 [s] O7 [s] 7 OH * 0.00 1.00 1.850 C6 [s] 8 C * 0.00 1.00 1.925 C1 [s] C9 [s] C10 [s] C15 [s] 9 CH2 * 0.00 1.00 2.325 C8 [s] C11 [s] 10 CH3 * 0.00 1.00 2.525 C8 [s] 11 CH * 0.00 1.00 2.125 C9 [s] C12 [s] C14 [s] 12 CH2 * 0.00 1.00 2.325 C11 [s] C13 [s] 13 CH3 * 0.00 1.00 2.525 C12 [s] 14 CH3 * 0.00 1.00 2.525 C11 [s] 15 CH2 * 0.00 1.00 2.325 C8 [s] C16 [s] 16 CH3 * 0.00 1.00 2.525 C15 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 16. Tesserae with average area of 0.200 Ang**2. Solvent : Chloroform, Eps = 4.900000 Eps(inf)= 2.085000 RSolv = 2.480000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 584 RedAO= T NBF= 584 NBsUse= 583 1.00D-06 NBFU= 583 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Restarting incremental Fock formation. Error on total polarization charges = 0.01683 SCF Done: E(RB+HF-LYP) = -661.354405396 A.U. after 20 cycles Convg = 0.2171D-08 -V/T = 2.0061 S**2 = 0.0000 -------------------------------------------------------------------- Variational PCM results ======================= (a.u.) = -661.349028 (a.u.) = -661.354405 Total free energy in solution: with all non electrostatic terms (a.u.) = -661.339666 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -3.37 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 24.45 Dispersion energy (kcal/mol) = -15.83 Repulsion energy (kcal/mol) = 0.63 Total non electrostatic (kcal/mol) = 9.25 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 0.00 0.000 0.00 0.03 0.00 2 C2 5.09 -0.006 -0.10 1.08 -0.37 3 C3 15.70 -0.006 -0.33 1.66 -1.40 4 C4 16.05 -0.012 -0.35 1.66 -1.36 5 C5 13.86 -0.018 -0.26 1.72 -1.12 6 C6 0.00 0.000 0.00 0.19 0.00 7 O7 13.08 0.060 -0.89 1.62 -1.05 8 C8 0.00 0.000 0.00 0.00 0.00 9 C9 9.57 -0.014 -0.14 0.96 -0.62 10 C10 22.69 -0.011 -0.07 2.48 -1.52 11 C11 0.00 0.000 0.00 0.18 0.00 12 C12 9.27 -0.005 -0.05 1.26 -0.65 13 C13 39.05 0.002 -0.04 3.77 -2.18 14 C14 32.52 0.003 -0.03 3.18 -1.95 15 C15 11.26 -0.016 -0.13 1.15 -0.80 16 C16 36.23 0.001 -0.04 3.51 -2.17 Added spheres: 72.56 0.005 -0.94 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -661.354405396 a.u. -------------------------------------------------------------------- Range of M.O.s used for correlation: 1 583 NBasis= 584 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 583 NOA= 61 NOB= 61 NVA= 522 NVB= 522 **** Warning!!: The largest alpha MO coefficient is 0.96890920D+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. LinEq1: Iter= 0 NonCon= 6 RMS=1.16D-01 Max=5.81D+00 AX will form 6 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 6 RMS=4.62D-02 Max=2.44D+00 LinEq1: Iter= 2 NonCon= 6 RMS=2.31D-02 Max=1.11D+00 LinEq1: Iter= 3 NonCon= 6 RMS=9.62D-03 Max=2.91D-01 LinEq1: Iter= 4 NonCon= 6 RMS=5.50D-03 Max=3.49D-01 LinEq1: Iter= 5 NonCon= 6 RMS=2.94D-03 Max=1.92D-01 LinEq1: Iter= 6 NonCon= 3 RMS=1.65D-03 Max=7.46D-02 LinEq1: Iter= 7 NonCon= 3 RMS=8.24D-04 Max=5.30D-02 LinEq1: Iter= 8 NonCon= 3 RMS=5.11D-04 Max=2.49D-02 LinEq1: Iter= 9 NonCon= 3 RMS=2.61D-04 Max=1.35D-02 LinEq1: Iter= 10 NonCon= 3 RMS=1.48D-04 Max=6.79D-03 LinEq1: Iter= 11 NonCon= 3 RMS=6.61D-05 Max=3.22D-03 LinEq1: Iter= 12 NonCon= 3 RMS=2.72D-05 Max=1.13D-03 LinEq1: Iter= 13 NonCon= 3 RMS=1.45D-05 Max=3.92D-04 LinEq1: Iter= 14 NonCon= 3 RMS=5.66D-06 Max=1.57D-04 LinEq1: Iter= 15 NonCon= 3 RMS=2.43D-06 Max=1.05D-04 LinEq1: Iter= 16 NonCon= 3 RMS=1.12D-06 Max=2.03D-05 LinEq1: Iter= 17 NonCon= 3 RMS=3.76D-07 Max=2.01D-05 LinEq1: Iter= 18 NonCon= 3 RMS=1.60D-07 Max=3.96D-06 LinEq1: Iter= 19 NonCon= 3 RMS=8.39D-08 Max=4.28D-06 LinEq1: Iter= 20 NonCon= 3 RMS=3.09D-08 Max=1.10D-06 LinEq1: Iter= 21 NonCon= 3 RMS=1.50D-08 Max=3.56D-07 LinEq1: Iter= 22 NonCon= 3 RMS=5.66D-09 Max=2.04D-07 LinEq1: Iter= 23 NonCon= 0 RMS=2.54D-09 Max=4.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 23 iterations. Isotropic polarizability for W= 0.000000 226.54 Bohr**3. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 63.0417 Anisotropy = 155.2843 XX= 135.0217 YX= -62.7261 ZX= -20.1818 XY= -60.4777 YY= 24.5473 ZY= 11.5437 XZ= -25.9053 YZ= 0.6098 ZZ= 29.5562 Eigenvalues: -3.4540 26.0146 166.5646 2 C Isotropic = 62.6468 Anisotropy = 170.0952 XX= 151.5805 YX= -49.7014 ZX= -10.6830 XY= -50.1263 YY= 42.0060 ZY= 53.7738 XZ= -11.7664 YZ= 51.2020 ZZ= -5.6460 Eigenvalues: -41.2512 53.1481 176.0436 3 C Isotropic = 76.2216 Anisotropy = 159.2062 XX= 151.7641 YX= -48.4603 ZX= -45.1716 XY= -49.9801 YY= 81.4914 ZY= -21.1775 XZ= -41.5675 YZ= -14.0448 ZZ= -4.5907 Eigenvalues: -24.7780 71.0836 182.3591 4 C Isotropic = 66.4634 Anisotropy = 169.7857 XX= 138.9105 YX= -79.3796 ZX= -24.1256 XY= -80.5572 YY= 3.0539 ZY= -0.8835 XZ= -24.0099 YZ= -1.4700 ZZ= 57.4258 Eigenvalues: -35.3207 55.0571 179.6539 5 C Isotropic = 77.6833 Anisotropy = 136.7890 XX= 149.1719 YX= -39.2302 ZX= -9.3052 XY= -41.2053 YY= 58.0688 ZY= 46.3466 XZ= -9.8281 YZ= 40.7014 ZZ= 25.8092 Eigenvalues: -6.1149 70.2889 168.8759 6 C Isotropic = 36.7808 Anisotropy = 126.4734 XX= 96.9502 YX= -37.4776 ZX= -34.2532 XY= -38.1779 YY= 44.7053 ZY= -15.5355 XZ= -35.1988 YZ= -9.4760 ZZ= -31.3130 Eigenvalues: -45.6428 34.8888 121.0965 7 O Isotropic = 214.8043 Anisotropy = 68.0336 XX= 246.5174 YX= -25.4019 ZX= -5.8433 XY= -35.4202 YY= 189.6107 ZY= -5.8550 XZ= 1.7030 YZ= 20.4819 ZZ= 208.2848 Eigenvalues: 175.3568 208.8961 260.1600 8 C Isotropic = 143.7779 Anisotropy = 15.0794 XX= 150.5293 YX= -3.5771 ZX= -3.8431 XY= -1.7513 YY= 149.6116 ZY= 4.6852 XZ= -2.5920 YZ= 2.8269 ZZ= 131.1927 Eigenvalues: 130.1049 147.3980 153.8308 9 C Isotropic = 138.3287 Anisotropy = 46.7128 XX= 155.0854 YX= -24.0573 ZX= -8.3390 XY= -17.2164 YY= 135.4991 ZY= 2.6739 XZ= -6.0932 YZ= 3.5267 ZZ= 124.4016 Eigenvalues: 121.5008 124.0147 169.4706 10 C Isotropic = 166.0513 Anisotropy = 25.3049 XX= 151.6845 YX= 10.8520 ZX= 1.8425 XY= 10.8815 YY= 174.3025 ZY= -8.9528 XZ= 3.2115 YZ= -7.0946 ZZ= 172.1667 Eigenvalues: 146.1556 169.0769 182.9212 11 C Isotropic = 156.6902 Anisotropy = 17.5405 XX= 160.3654 YX= -5.8552 ZX= 1.7938 XY= -11.3178 YY= 158.9175 ZY= 3.6093 XZ= 6.4634 YZ= 1.1344 ZZ= 150.7876 Eigenvalues: 146.3159 155.3707 168.3838 12 C Isotropic = 156.0569 Anisotropy = 28.2764 XX= 149.4790 YX= -16.9115 ZX= -0.3019 XY= -13.2649 YY= 162.8312 ZY= -8.0046 XZ= -0.7410 YZ= -8.0379 ZZ= 155.8607 Eigenvalues: 138.2442 155.0188 174.9079 13 C Isotropic = 179.3862 Anisotropy = 23.1023 XX= 176.2497 YX= -11.0869 ZX= 0.5839 XY= -10.5509 YY= 184.1923 ZY= 7.2151 XZ= -2.0156 YZ= 9.0341 ZZ= 177.7166 Eigenvalues: 166.8350 176.5358 194.7877 14 C Isotropic = 170.3389 Anisotropy = 32.5635 XX= 180.6107 YX= 10.3517 ZX= -13.0872 XY= 11.9629 YY= 166.4414 ZY= -5.7296 XZ= -9.3077 YZ= -4.1763 ZZ= 163.9647 Eigenvalues: 158.2181 160.7507 192.0480 15 C Isotropic = 154.1788 Anisotropy = 35.1663 XX= 161.2971 YX= -10.1187 ZX= -10.7393 XY= -13.3114 YY= 149.4925 ZY= 12.9068 XZ= -10.4162 YZ= 10.6531 ZZ= 151.7468 Eigenvalues: 138.5905 146.3229 177.6230 16 C Isotropic = 182.8979 Anisotropy = 16.5121 XX= 192.2776 YX= -4.8332 ZX= 3.0881 XY= -3.0357 YY= 179.0350 ZY= 2.6887 XZ= 4.3636 YZ= 2.2154 ZZ= 177.3811 Eigenvalues: 174.0532 180.7345 193.9059 17 H Isotropic = 24.2222 Anisotropy = 11.4751 XX= 22.3612 YX= 3.7276 ZX= 3.1377 XY= 3.8707 YY= 26.5532 ZY= 4.4056 XZ= 2.7870 YZ= 3.6894 ZZ= 23.7521 Eigenvalues: 19.8898 20.9044 31.8722 18 H Isotropic = 24.4497 Anisotropy = 4.7432 XX= 22.4730 YX= 2.5057 ZX= 0.4853 XY= 2.4339 YY= 26.4008 ZY= -0.6889 XZ= 0.6397 YZ= -0.3964 ZZ= 24.4755 Eigenvalues: 21.1168 24.6205 27.6119 19 H Isotropic = 24.1068 Anisotropy = 3.5667 XX= 22.1409 YX= 1.5222 ZX= 0.9162 XY= 1.3842 YY= 23.8871 ZY= -0.3987 XZ= 0.8467 YZ= -0.5275 ZZ= 26.2923 Eigenvalues: 21.1270 24.7088 26.4846 20 H Isotropic = 24.5240 Anisotropy = 5.9572 XX= 23.0252 YX= 2.7516 ZX= 0.9504 XY= 2.8547 YY= 26.1911 ZY= 1.1774 XZ= 1.1947 YZ= 1.4168 ZZ= 24.3557 Eigenvalues: 21.3600 23.7166 28.4955 21 H Isotropic = 26.6004 Anisotropy = 13.1631 XX= 23.2003 YX= 8.3687 ZX= 0.0866 XY= 7.2172 YY= 30.2448 ZY= -1.9891 XZ= 1.1132 YZ= -1.0476 ZZ= 26.3562 Eigenvalues: 17.9594 26.4660 35.3758 22 H Isotropic = 30.0581 Anisotropy = 2.6001 XX= 31.3968 YX= 0.0548 ZX= 0.8473 XY= -1.8585 YY= 27.9890 ZY= -0.7519 XZ= -0.5518 YZ= -1.1420 ZZ= 30.7884 Eigenvalues: 27.5235 30.8593 31.7915 23 H Isotropic = 30.2838 Anisotropy = 3.3177 XX= 32.0095 YX= 0.5335 ZX= 0.1675 XY= 0.6565 YY= 31.4197 ZY= 0.8882 XZ= -0.1195 YZ= 1.7080 ZZ= 27.4222 Eigenvalues: 27.0333 31.3225 32.4956 24 H Isotropic = 30.0800 Anisotropy = 6.2561 XX= 29.8467 YX= 0.0161 ZX= -1.9484 XY= -0.9804 YY= 26.9946 ZY= -0.3339 XZ= -1.9258 YZ= -0.1078 ZZ= 33.3987 Eigenvalues: 26.8627 29.1266 34.2507 25 H Isotropic = 29.8933 Anisotropy = 7.9584 XX= 30.0833 YX= -2.0687 ZX= 3.0843 XY= -1.1081 YY= 27.8840 ZY= -2.1142 XZ= 3.5642 YZ= -1.8373 ZZ= 31.7125 Eigenvalues: 27.0039 27.4770 35.1989 26 H Isotropic = 31.1448 Anisotropy = 8.4757 XX= 29.4522 YX= 2.0304 ZX= -0.3142 XY= 2.2206 YY= 35.3478 ZY= -2.1602 XZ= -0.7378 YZ= -2.7356 ZZ= 28.6345 Eigenvalues: 27.8132 28.8260 36.7953 27 H Isotropic = 30.8702 Anisotropy = 8.4567 XX= 36.1552 YX= 1.8899 ZX= 1.6295 XY= -1.1678 YY= 27.7524 ZY= 1.4609 XZ= 1.4771 YZ= 1.0542 ZZ= 28.7030 Eigenvalues: 26.8430 29.2596 36.5080 28 H Isotropic = 30.7687 Anisotropy = 6.0266 XX= 30.5992 YX= -1.2470 ZX= 3.0676 XY= -1.6695 YY= 29.1595 ZY= 0.9702 XZ= 3.0459 YZ= 1.5537 ZZ= 32.5473 Eigenvalues: 26.7985 30.7212 34.7864 29 H Isotropic = 30.3735 Anisotropy = 7.0205 XX= 33.8918 YX= -0.3872 ZX= -1.6699 XY= -1.8331 YY= 29.8071 ZY= -4.0557 XZ= -4.2163 YZ= -3.2929 ZZ= 27.4215 Eigenvalues: 23.8294 32.2372 35.0538 30 H Isotropic = 30.8904 Anisotropy = 11.0790 XX= 29.8133 YX= -4.7248 ZX= 1.9926 XY= -4.5242 YY= 33.8684 ZY= -3.8643 XZ= 0.8534 YZ= -2.8314 ZZ= 28.9894 Eigenvalues: 26.4728 27.9220 38.2764 31 H Isotropic = 31.5902 Anisotropy = 7.0851 XX= 31.0243 YX= -0.5723 ZX= 0.7923 XY= -0.4287 YY= 33.0088 ZY= 4.5083 XZ= 1.7080 YZ= 4.0231 ZZ= 30.7376 Eigenvalues: 27.0361 31.4210 36.3136 32 H Isotropic = 30.9119 Anisotropy = 8.8591 XX= 35.4777 YX= -0.7217 ZX= -3.1921 XY= -2.0037 YY= 29.8621 ZY= -0.1179 XZ= -3.4042 YZ= -1.1949 ZZ= 27.3957 Eigenvalues: 25.9192 29.9985 36.8180 33 H Isotropic = 30.5048 Anisotropy = 9.7247 XX= 32.5618 YX= -2.0488 ZX= -5.4404 XY= -1.2945 YY= 29.1622 ZY= -0.1019 XZ= -5.3569 YZ= 0.2229 ZZ= 29.7902 Eigenvalues: 25.3416 29.1849 36.9879 34 H Isotropic = 30.6952 Anisotropy = 6.9865 XX= 31.3228 YX= 1.2711 ZX= -1.2331 XY= -0.3611 YY= 30.3353 ZY= -4.6055 XZ= -0.4044 YZ= -4.9327 ZZ= 30.4276 Eigenvalues: 25.6008 31.1319 35.3529 35 H Isotropic = 31.2739 Anisotropy = 9.0686 XX= 34.2925 YX= 4.1978 ZX= 2.1478 XY= 3.5626 YY= 30.8392 ZY= 1.6367 XZ= 1.2816 YZ= 0.7615 ZZ= 28.6900 Eigenvalues: 28.1539 28.3481 37.3196 36 H Isotropic = 29.6338 Anisotropy = 5.4120 XX= 27.1080 YX= -3.7201 ZX= -2.1422 XY= -1.8392 YY= 28.8535 ZY= -0.4895 XZ= -0.2684 YZ= -1.5053 ZZ= 32.9399 Eigenvalues: 24.7687 30.8908 33.2418 37 H Isotropic = 30.3088 Anisotropy = 6.8561 XX= 30.1879 YX= 0.0988 ZX= 0.1888 XY= 0.8769 YY= 33.2380 ZY= 3.2068 XZ= 0.6279 YZ= 3.5440 ZZ= 27.5004 Eigenvalues: 25.9328 30.1140 34.8795 38 H Isotropic = 30.9529 Anisotropy = 12.2058 XX= 32.9815 YX= -5.4996 ZX= -4.1456 XY= -4.1877 YY= 29.8261 ZY= 3.3835 XZ= -3.0375 YZ= 3.1797 ZZ= 30.0511 Eigenvalues: 26.1310 27.6376 39.0901 39 H Isotropic = 30.9014 Anisotropy = 8.7779 XX= 30.7300 YX= -4.8904 ZX= 1.8370 XY= -3.2144 YY= 30.3958 ZY= -3.6101 XZ= 0.4250 YZ= -3.3581 ZZ= 31.5783 Eigenvalues: 25.8476 30.1032 36.7533 40 H Isotropic = 31.5627 Anisotropy = 5.0008 XX= 34.7981 YX= -0.6502 ZX= -0.5789 XY= 1.3981 YY= 33.4681 ZY= 1.2091 XZ= -0.1274 YZ= 1.9289 ZZ= 26.4218 Eigenvalues: 26.0677 33.7238 34.8965 Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1-0.273985D+01 0.377923D+02-0.441992D+02 2 0.415432D+01-0.702459D+01 0.396064D+02 3-0.762492D+02-0.302554D+00 0.966659D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1-0.104464D+02 0.105484D+03-0.146061D+03 2-0.562569D+02-0.336506D+01 0.711264D+02 3-0.199883D+02-0.126355D+02 0.138115D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1-0.129061D+01-0.433321D+01 0.935591D+01 2-0.433321D+01 0.262211D+01-0.251459D+01 3 0.935591D+01-0.251459D+01-0.142935D+01 OR G Eigenvalues: -10.8477 -0.1205 10.8703 Iso= 0.0326 Eigenvectors: (1) 0.719303 0.103148 -0.686996 (2) 0.289963 0.854074 0.431832 (3) 0.631288 -0.509821 0.584429 w= 0.000000 a.u., Optical Rotation Beta= 0.0326 au. Molar Mass = 220.3540 grams/mole, [Alpha]D = 5.72 deg. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17827 -10.24614 -10.20532 -10.19295 -10.18541 Alpha occ. eigenvalues -- -10.18375 -10.18274 -10.18161 -10.18140 -10.17982 Alpha occ. eigenvalues -- -10.17814 -10.17362 -10.17257 -10.17119 -10.16933 Alpha occ. eigenvalues -- -10.16879 -1.07079 -0.86280 -0.83491 -0.80268 Alpha occ. eigenvalues -- -0.75116 -0.74190 -0.73821 -0.71801 -0.69177 Alpha occ. eigenvalues -- -0.64975 -0.62702 -0.61518 -0.60221 -0.57120 Alpha occ. eigenvalues -- -0.55974 -0.52392 -0.50022 -0.47453 -0.46870 Alpha occ. eigenvalues -- -0.45789 -0.45307 -0.44704 -0.43699 -0.43087 Alpha occ. eigenvalues -- -0.41391 -0.40849 -0.40220 -0.39349 -0.38983 Alpha occ. eigenvalues -- -0.38506 -0.37899 -0.37425 -0.36806 -0.36447 Alpha occ. eigenvalues -- -0.35438 -0.35007 -0.34231 -0.34028 -0.32750 Alpha occ. eigenvalues -- -0.31993 -0.31592 -0.31102 -0.30491 -0.25164 Alpha occ. eigenvalues -- -0.22592 Alpha virt. eigenvalues -- -0.01346 -0.00975 -0.00269 -0.00025 0.00077 Alpha virt. eigenvalues -- 0.00332 0.01324 0.01888 0.01999 0.02149 Alpha virt. eigenvalues -- 0.02234 0.03627 0.03920 0.04044 0.04268 Alpha virt. eigenvalues -- 0.04437 0.04934 0.05098 0.05662 0.06445 Alpha virt. eigenvalues -- 0.06628 0.07167 0.07466 0.07573 0.07838 Alpha virt. eigenvalues -- 0.08123 0.08223 0.08568 0.08802 0.09146 Alpha virt. eigenvalues -- 0.09548 0.09652 0.09769 0.10076 0.10197 Alpha virt. eigenvalues -- 0.10423 0.10616 0.11041 0.11254 0.11590 Alpha virt. eigenvalues -- 0.11802 0.11889 0.11988 0.12610 0.12815 Alpha virt. eigenvalues -- 0.12912 0.13025 0.13101 0.13532 0.13801 Alpha virt. eigenvalues -- 0.14073 0.14372 0.14450 0.14623 0.14907 Alpha virt. eigenvalues -- 0.15239 0.15569 0.15771 0.15918 0.16208 Alpha virt. eigenvalues -- 0.16368 0.16463 0.16733 0.17138 0.17224 Alpha virt. eigenvalues -- 0.17654 0.17943 0.18323 0.18590 0.19784 Alpha virt. eigenvalues -- 0.20168 0.20424 0.20567 0.20898 0.21010 Alpha virt. eigenvalues -- 0.21191 0.21868 0.22205 0.22520 0.22637 Alpha virt. eigenvalues -- 0.22987 0.23255 0.23259 0.23392 0.23641 Alpha virt. eigenvalues -- 0.24150 0.24298 0.24726 0.24983 0.25390 Alpha virt. eigenvalues -- 0.25753 0.25982 0.26376 0.26550 0.27035 Alpha virt. eigenvalues -- 0.27506 0.27694 0.27935 0.28134 0.28411 Alpha virt. eigenvalues -- 0.28589 0.29170 0.29311 0.29610 0.29780 Alpha virt. eigenvalues -- 0.30305 0.30663 0.30953 0.31022 0.31344 Alpha virt. eigenvalues -- 0.32051 0.32507 0.32894 0.33856 0.34021 Alpha virt. eigenvalues -- 0.34360 0.34805 0.35076 0.35519 0.35638 Alpha virt. eigenvalues -- 0.36207 0.36253 0.36734 0.36914 0.37533 Alpha virt. eigenvalues -- 0.37591 0.37766 0.38307 0.38416 0.39111 Alpha virt. eigenvalues -- 0.39251 0.39281 0.39811 0.40096 0.40449 Alpha virt. eigenvalues -- 0.41039 0.41342 0.41623 0.41909 0.42595 Alpha virt. eigenvalues -- 0.42779 0.42897 0.43254 0.43979 0.44486 Alpha virt. eigenvalues -- 0.44765 0.44945 0.45065 0.45553 0.45754 Alpha virt. eigenvalues -- 0.46433 0.47038 0.47251 0.47518 0.48202 Alpha virt. eigenvalues -- 0.48420 0.48640 0.48812 0.49210 0.49837 Alpha virt. eigenvalues -- 0.50422 0.50732 0.51185 0.51452 0.51676 Alpha virt. eigenvalues -- 0.52183 0.52793 0.53156 0.53256 0.54033 Alpha virt. eigenvalues -- 0.54486 0.54701 0.55180 0.55600 0.55761 Alpha virt. eigenvalues -- 0.55781 0.56413 0.56524 0.57221 0.57401 Alpha virt. eigenvalues -- 0.57764 0.58047 0.58695 0.58969 0.59286 Alpha virt. eigenvalues -- 0.59441 0.60049 0.60253 0.60905 0.61221 Alpha virt. eigenvalues -- 0.61482 0.61889 0.62312 0.62781 0.63272 Alpha virt. eigenvalues -- 0.63508 0.63821 0.64552 0.64622 0.64914 Alpha virt. eigenvalues -- 0.65261 0.65537 0.66180 0.66493 0.66658 Alpha virt. eigenvalues -- 0.67211 0.67369 0.67756 0.68347 0.68490 Alpha virt. eigenvalues -- 0.69482 0.69873 0.70137 0.70668 0.71216 Alpha virt. eigenvalues -- 0.71835 0.72097 0.72634 0.72864 0.73080 Alpha virt. eigenvalues -- 0.73424 0.73698 0.74133 0.74796 0.75097 Alpha virt. eigenvalues -- 0.75489 0.75835 0.76182 0.76490 0.77298 Alpha virt. eigenvalues -- 0.77806 0.77870 0.77957 0.78418 0.78778 Alpha virt. eigenvalues -- 0.79399 0.79851 0.80181 0.80624 0.80940 Alpha virt. eigenvalues -- 0.82049 0.82359 0.82727 0.83007 0.83129 Alpha virt. eigenvalues -- 0.83769 0.84388 0.84519 0.84687 0.85333 Alpha virt. eigenvalues -- 0.85740 0.86215 0.86630 0.87017 0.87419 Alpha virt. eigenvalues -- 0.88051 0.89100 0.89232 0.90094 0.90419 Alpha virt. eigenvalues -- 0.91287 0.91861 0.92405 0.93109 0.93639 Alpha virt. eigenvalues -- 0.94221 0.95252 0.95499 0.96260 0.96803 Alpha virt. eigenvalues -- 0.98181 0.99104 0.99703 1.00412 1.01290 Alpha virt. eigenvalues -- 1.02105 1.03044 1.03870 1.04687 1.05136 Alpha virt. eigenvalues -- 1.05554 1.06114 1.07327 1.07511 1.08590 Alpha virt. eigenvalues -- 1.08861 1.09908 1.10260 1.10676 1.12209 Alpha virt. eigenvalues -- 1.12966 1.14301 1.15528 1.16119 1.16386 Alpha virt. eigenvalues -- 1.18667 1.19072 1.19309 1.20705 1.21611 Alpha virt. eigenvalues -- 1.21799 1.22363 1.23367 1.23699 1.24806 Alpha virt. eigenvalues -- 1.25782 1.26963 1.28526 1.29990 1.30957 Alpha virt. eigenvalues -- 1.31780 1.32346 1.32506 1.33750 1.34666 Alpha virt. eigenvalues -- 1.36188 1.36527 1.37915 1.38239 1.39161 Alpha virt. eigenvalues -- 1.40394 1.40922 1.42468 1.42616 1.43886 Alpha virt. eigenvalues -- 1.44043 1.45087 1.45682 1.46677 1.47274 Alpha virt. eigenvalues -- 1.47372 1.47866 1.50073 1.50804 1.51598 Alpha virt. eigenvalues -- 1.51831 1.53522 1.53865 1.54791 1.55186 Alpha virt. eigenvalues -- 1.55651 1.56454 1.56868 1.58541 1.58812 Alpha virt. eigenvalues -- 1.60022 1.60297 1.60730 1.62183 1.62714 Alpha virt. eigenvalues -- 1.64059 1.64666 1.65232 1.66132 1.66756 Alpha virt. eigenvalues -- 1.67949 1.68190 1.68996 1.69526 1.70083 Alpha virt. eigenvalues -- 1.70804 1.71432 1.71669 1.73059 1.73890 Alpha virt. eigenvalues -- 1.74121 1.75046 1.75520 1.76713 1.77164 Alpha virt. eigenvalues -- 1.77752 1.78056 1.78813 1.78995 1.80123 Alpha virt. eigenvalues -- 1.80672 1.81340 1.81601 1.82083 1.83084 Alpha virt. eigenvalues -- 1.83267 1.84163 1.84532 1.85631 1.86804 Alpha virt. eigenvalues -- 1.87355 1.87958 1.88687 1.89201 1.89564 Alpha virt. eigenvalues -- 1.90361 1.90935 1.91486 1.92715 1.93122 Alpha virt. eigenvalues -- 1.93853 1.95596 1.96230 1.97044 1.97364 Alpha virt. eigenvalues -- 1.98159 1.99121 1.99932 2.00503 2.01608 Alpha virt. eigenvalues -- 2.02170 2.02625 2.03478 2.04078 2.04675 Alpha virt. eigenvalues -- 2.04903 2.05856 2.06539 2.06816 2.07044 Alpha virt. eigenvalues -- 2.08263 2.08696 2.09822 2.10536 2.11464 Alpha virt. eigenvalues -- 2.12125 2.12791 2.13424 2.14936 2.16115 Alpha virt. eigenvalues -- 2.16784 2.17569 2.18273 2.19006 2.19717 Alpha virt. eigenvalues -- 2.21310 2.21896 2.22486 2.23688 2.24183 Alpha virt. eigenvalues -- 2.26811 2.27069 2.27707 2.28703 2.29386 Alpha virt. eigenvalues -- 2.30559 2.30907 2.32461 2.32649 2.34001 Alpha virt. eigenvalues -- 2.34440 2.35462 2.36430 2.37141 2.37960 Alpha virt. eigenvalues -- 2.39327 2.40365 2.41873 2.42873 2.44178 Alpha virt. eigenvalues -- 2.45143 2.46497 2.47667 2.48275 2.48761 Alpha virt. eigenvalues -- 2.49065 2.51530 2.51833 2.52571 2.53057 Alpha virt. eigenvalues -- 2.54309 2.54830 2.55310 2.55731 2.56566 Alpha virt. eigenvalues -- 2.57677 2.58970 2.59978 2.60426 2.60744 Alpha virt. eigenvalues -- 2.62287 2.63319 2.65252 2.67150 2.68899 Alpha virt. eigenvalues -- 2.71140 2.73227 2.73527 2.74839 2.75971 Alpha virt. eigenvalues -- 2.77256 2.79421 2.80152 2.83193 2.83982 Alpha virt. eigenvalues -- 2.84346 2.85163 2.86501 2.88742 2.90001 Alpha virt. eigenvalues -- 2.91633 2.92668 2.95423 2.98655 3.03469 Alpha virt. eigenvalues -- 3.04413 3.07149 3.10094 3.11357 3.14346 Alpha virt. eigenvalues -- 3.18071 3.25256 3.28870 3.37164 3.47992 Alpha virt. eigenvalues -- 3.48912 3.55436 3.57894 3.60172 3.64791 Alpha virt. eigenvalues -- 3.71154 3.80547 3.85930 4.13097 4.23126 Alpha virt. eigenvalues -- 4.71667 4.94270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 36.039635 -5.142586 -4.611152 -0.758663 -5.685351 -10.219542 2 C -5.142586 32.637066 -2.261270 1.324002 -3.850244 -7.389139 3 C -4.611152 -2.261270 15.944071 -2.908236 2.422498 -1.873960 4 C -0.758663 1.324002 -2.908236 12.381766 -2.896130 0.320545 5 C -5.685351 -3.850244 2.422498 -2.896130 22.214547 -4.909320 6 C -10.219542 -7.389139 -1.873960 0.320545 -4.909320 33.168955 7 O 1.113756 0.178678 -0.140307 0.122709 -0.489346 -1.194396 8 C -4.461811 -8.672232 1.639291 -1.730882 2.067909 -5.914039 9 C -1.069187 0.076780 -0.510472 0.100178 0.066432 0.990524 10 C -1.532723 0.887482 -0.116059 0.204579 -0.363151 -0.130777 11 C -1.404025 -0.086394 0.369681 -0.098613 -0.118041 -1.257329 12 C 0.471431 0.269647 -0.147851 0.112967 -0.048928 -0.177275 13 C -0.016772 -0.048109 0.030062 -0.046130 0.040539 -0.016801 14 C 0.228499 0.009708 -0.042028 0.042501 -0.069575 -0.005254 15 C -0.507164 0.023287 -0.528052 0.261127 -0.687166 2.266178 16 C 0.081988 -0.091867 0.064043 -0.040143 0.219571 0.006812 17 H -0.442525 -3.665640 0.371217 -0.171328 0.187651 -0.148568 18 H 0.604624 0.691836 -2.522949 0.581881 -0.165961 -0.083437 19 H -0.205568 0.173691 0.692461 -1.881564 0.432029 0.043621 20 H 0.116476 -0.003710 -0.296177 0.247005 -3.378065 2.297914 21 H -0.473985 -0.050805 0.077595 -0.058177 0.199799 0.463752 22 H -0.163209 -0.139069 -0.111694 0.060407 0.026301 0.161787 23 H 0.214996 0.105537 0.063216 -0.015119 -0.028127 -0.100067 24 H -0.599866 -0.210465 0.161998 -0.056711 0.017068 -0.048467 25 H -0.084050 0.358771 0.055046 0.053192 -0.112209 0.178056 26 H 0.743371 -0.060616 -0.114845 0.015412 0.019839 0.003405 27 H 0.152613 0.102866 0.041021 0.059607 -0.179186 0.237188 28 H 0.051351 0.010954 -0.006034 0.008089 0.014776 0.052260 29 H 0.045263 0.016506 0.000179 0.011092 -0.101842 -0.046788 30 H -0.023519 -0.004922 0.001576 -0.003481 -0.005750 0.013430 31 H 0.033800 -0.012256 0.008392 -0.021197 0.048847 -0.009561 32 H 0.011710 0.001738 0.001452 0.000865 -0.000280 -0.014388 33 H -0.008378 0.008669 -0.010378 0.002167 0.000957 -0.012445 34 H 0.063585 -0.008076 -0.004823 0.001997 -0.000209 0.005955 35 H 0.023807 -0.009556 -0.006187 0.002131 -0.006549 0.019451 36 H -0.091877 -0.019149 -0.076564 0.043849 0.046284 0.519040 37 H 0.240809 0.012443 0.018706 -0.006503 -0.008286 -0.145412 38 H -0.017327 -0.008184 0.003877 -0.000641 0.012269 -0.084114 39 H -0.054433 0.053772 -0.005072 -0.001457 0.005968 0.070074 40 H 0.345544 -0.120848 0.013166 -0.007694 0.068716 -0.012180 7 8 9 10 11 12 1 C 1.113756 -4.461811 -1.069187 -1.532723 -1.404025 0.471431 2 C 0.178678 -8.672232 0.076780 0.887482 -0.086394 0.269647 3 C -0.140307 1.639291 -0.510472 -0.116059 0.369681 -0.147851 4 C 0.122709 -1.730882 0.100178 0.204579 -0.098613 0.112967 5 C -0.489346 2.067909 0.066432 -0.363151 -0.118041 -0.048928 6 C -1.194396 -5.914039 0.990524 -0.130777 -1.257329 -0.177275 7 O 9.238276 -0.101063 -0.105323 -0.058572 -0.088661 0.078164 8 C -0.101063 44.351984 -7.679224 -3.515950 -0.225332 -0.791996 9 C -0.105323 -7.679224 18.708536 -0.746911 -2.202283 0.377060 10 C -0.058572 -3.515950 -0.746911 10.454144 0.613568 -0.190662 11 C -0.088661 -0.225332 -2.202283 0.613568 23.082712 -3.175396 12 C 0.078164 -0.791996 0.377060 -0.190662 -3.175396 8.825560 13 C 0.008041 0.011892 -0.433458 -0.016886 0.537933 0.112882 14 C 0.003831 0.460562 -1.670635 0.093615 -1.938418 -0.281274 15 C 0.087751 -9.460471 1.127389 -0.296950 -1.429182 -0.044256 16 C 0.027376 0.189008 -0.617505 -0.490826 -0.269375 0.009319 17 H -0.002069 1.646982 -0.106061 -0.374882 0.251997 0.033559 18 H 0.003483 0.005557 0.012870 0.044485 -0.020261 0.002227 19 H -0.011264 0.022552 -0.000990 0.003798 0.004157 -0.003588 20 H -0.118251 0.012514 -0.010753 0.016701 0.053195 -0.000348 21 H -0.046118 0.168168 -0.109377 0.018183 -0.061578 -0.060544 22 H 0.198239 -1.071783 -1.143928 -0.085617 -0.145198 0.341114 23 H -0.042784 1.963063 -1.755340 0.006209 -1.706810 0.166506 24 H -0.009148 0.722534 0.291953 0.369278 -0.076804 -0.152430 25 H -0.012725 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-1.143928 -1.755340 0.291953 10 C 0.003798 0.016701 0.018183 -0.085617 0.006209 0.369278 11 C 0.004157 0.053195 -0.061578 -0.145198 -1.706810 -0.076804 12 C -0.003588 -0.000348 -0.060544 0.341114 0.166506 -0.152430 13 C -0.000503 -0.005257 0.006534 0.145103 -0.074494 0.005744 14 C 0.001311 -0.001020 0.012286 0.004752 0.113954 0.002747 15 C 0.006136 -0.005190 -0.037810 0.193765 -0.240404 0.024221 16 C 0.001526 -0.014894 -0.001186 0.010521 0.043683 -0.101586 17 H -0.005557 -0.010806 -0.022891 0.040488 -0.040035 -0.254676 18 H -0.136491 -0.015754 -0.002153 -0.000647 0.001320 0.013128 19 H 2.836005 -0.153297 0.002511 -0.000834 -0.000201 -0.001432 20 H -0.153297 3.233347 0.007725 0.006870 -0.000490 0.002584 21 H 0.002511 0.007725 0.867105 -0.210282 0.061118 0.008516 22 H -0.000834 0.006870 -0.210282 6.203323 -2.252867 -0.041266 23 H -0.000201 -0.000490 0.061118 -2.252867 5.425139 0.100317 24 H -0.001432 0.002584 0.008516 -0.041266 0.100317 3.159762 25 H -0.000312 0.004337 0.006134 -0.066377 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0.051351 0.045263 -0.023519 2 C 0.358771 -0.060616 0.102866 0.010954 0.016506 -0.004922 3 C 0.055046 -0.114845 0.041021 -0.006034 0.000179 0.001576 4 C 0.053192 0.015412 0.059607 0.008089 0.011092 -0.003481 5 C -0.112209 0.019839 -0.179186 0.014776 -0.101842 -0.005750 6 C 0.178056 0.003405 0.237188 0.052260 -0.046788 0.013430 7 O -0.012725 0.011224 -0.007628 0.004938 0.041034 -0.004068 8 C -1.443192 0.569824 -0.224130 0.406552 -0.215892 0.037394 9 C -0.230119 -0.179975 0.152298 0.133516 0.234684 -0.178344 10 C 0.628498 -1.243907 -0.127547 -0.014977 -0.005625 0.003710 11 C -0.107636 0.420959 -4.779783 -1.159010 0.600163 0.202945 12 C -0.032946 0.087933 0.293110 -0.445840 -1.000493 -0.006596 13 C -0.008523 0.008882 -0.055965 -0.459012 -0.072562 0.142915 14 C -0.002485 0.064661 0.069817 0.192049 -0.021990 0.112526 15 C 0.470104 -0.702469 0.257186 0.087892 -0.045610 0.000902 16 C -0.029243 0.102216 0.006452 0.011860 -0.003693 -0.001002 17 H -0.290874 0.127224 0.041588 0.001938 0.001116 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34 H -0.014236 0.016810 -0.130917 0.038283 -0.046938 -0.006730 35 H -0.001425 0.019666 0.188166 -0.000731 0.001912 0.017184 36 H 0.011907 0.042278 0.007824 0.008128 0.008878 0.001243 37 H 0.079863 -0.101011 0.023272 0.005457 -0.004031 0.000685 38 H 0.024602 0.021569 -0.002144 0.000615 0.001545 -0.000070 39 H 0.024956 -0.019634 0.005580 -0.000107 -0.001671 -0.000070 40 H -0.046249 0.000387 0.002514 0.000839 -0.001736 -0.000060 31 32 33 34 35 36 1 C 0.033800 0.011710 -0.008378 0.063585 0.023807 -0.091877 2 C -0.012256 0.001738 0.008669 -0.008076 -0.009556 -0.019149 3 C 0.008392 0.001452 -0.010378 -0.004823 -0.006187 -0.076564 4 C -0.021197 0.000865 0.002167 0.001997 0.002131 0.043849 5 C 0.048847 -0.000280 0.000957 -0.000209 -0.006549 0.046284 6 C -0.009561 -0.014388 -0.012445 0.005955 0.019451 0.519040 7 O 0.000891 0.002576 0.000128 0.002510 0.001503 -0.077027 8 C 0.077005 -0.099066 0.005665 -0.240137 0.108709 -0.639488 9 C 0.100911 0.248893 -0.113221 0.282491 -0.240851 0.562363 10 C -0.016680 0.004003 -0.073034 0.114348 0.032579 -0.094177 11 C -0.347586 0.013439 -0.309556 0.800456 -0.637458 -0.021137 12 C 0.170583 0.085875 0.344200 -0.086622 -0.252313 0.004943 13 C 0.244998 0.009557 -0.060472 -0.017431 0.100103 -0.007410 14 C -0.177779 -0.117609 0.234762 -0.603404 0.596209 0.005060 15 C 0.011125 -0.009667 0.014326 -0.036398 0.048003 -0.920226 16 C 0.002882 -0.000278 -0.001227 0.009422 0.001632 -0.075859 17 H 0.007216 -0.001946 -0.001954 0.005889 0.004595 0.024993 18 H -0.001790 -0.000062 0.000579 -0.000703 -0.000160 0.001032 19 H -0.000690 0.000025 0.000189 0.000051 0.000051 0.001447 20 H -0.001348 -0.000678 -0.000018 -0.000031 -0.000170 0.003958 21 H 0.001312 0.002063 -0.006077 0.007625 0.003128 0.012335 22 H -0.007104 0.035006 -0.025197 0.041576 0.090161 -0.110774 23 H -0.001763 0.003658 0.090355 -0.088318 -0.230009 0.037667 24 H -0.005116 0.001724 -0.039040 -0.003104 0.001370 -0.046908 25 H -0.002886 -0.000418 0.002723 -0.014236 -0.001425 0.011907 26 H -0.000766 -0.000656 -0.002568 0.016810 0.019666 0.042278 27 H 0.029147 -0.041216 -0.021461 -0.130917 0.188166 0.007824 28 H 0.191873 -0.217746 0.007265 0.038283 -0.000731 0.008128 29 H -0.227581 0.154908 0.046744 -0.046938 0.001912 0.008878 30 H -0.363718 -0.469571 0.015153 -0.006730 0.017184 0.001243 31 H 2.025439 -0.386272 -0.062638 0.017884 0.001989 -0.000443 32 H -0.386272 2.107668 0.032286 -0.000429 -0.013370 -0.002995 33 H -0.062638 0.032286 2.604325 -0.601667 -0.594344 0.002667 34 H 0.017884 -0.000429 -0.601667 2.253131 -0.444717 -0.006079 35 H 0.001989 -0.013370 -0.594344 -0.444717 2.357765 -0.000026 36 H -0.000443 -0.002995 0.002667 -0.006079 -0.000026 3.690782 37 H 0.000649 -0.000614 0.001738 -0.006961 0.006737 -1.047232 38 H 0.000126 -0.000059 0.000152 -0.000260 0.000277 -0.110784 39 H 0.000078 0.000112 -0.000846 0.001695 -0.000675 0.243946 40 H 0.000297 0.000091 0.000085 0.000689 -0.000089 -0.289644 37 38 39 40 1 C 0.240809 -0.017327 -0.054433 0.345544 2 C 0.012443 -0.008184 0.053772 -0.120848 3 C 0.018706 0.003877 -0.005072 0.013166 4 C -0.006503 -0.000641 -0.001457 -0.007694 5 C -0.008286 0.012269 0.005968 0.068716 6 C -0.145412 -0.084114 0.070074 -0.012180 7 O 0.019907 -0.002486 -0.007825 0.028675 8 C 1.324654 0.787606 -0.786989 -0.535978 9 C -0.712741 0.004534 0.090359 -0.002977 10 C 0.107040 0.036070 0.186734 -0.360751 11 C 0.104782 0.012503 -0.014478 -0.032397 12 C -0.014097 0.000490 -0.000322 0.000191 13 C 0.003596 -0.000440 0.000032 0.000665 14 C 0.003499 0.001719 -0.007085 0.002530 15 C -0.896852 -0.413860 0.386731 0.554738 16 C -0.255366 -0.022885 0.040381 0.269937 17 H -0.034959 0.003975 0.017397 -0.017575 18 H 0.001653 -0.000895 0.001716 -0.003338 19 H -0.000352 0.000170 0.000625 -0.007371 20 H 0.001749 0.000403 -0.001845 -0.009795 21 H 0.012287 -0.011421 0.000641 0.020823 22 H -0.007852 0.002771 0.016433 -0.020619 23 H -0.138062 -0.002781 0.008503 0.006600 24 H 0.034805 -0.009003 0.015908 -0.005686 25 H 0.079863 0.024602 0.024956 -0.046249 26 H -0.101011 0.021569 -0.019634 0.000387 27 H 0.023272 -0.002144 0.005580 0.002514 28 H 0.005457 0.000615 -0.000107 0.000839 29 H -0.004031 0.001545 -0.001671 -0.001736 30 H 0.000685 -0.000070 -0.000070 -0.000060 31 H 0.000649 0.000126 0.000078 0.000297 32 H -0.000614 -0.000059 0.000112 0.000091 33 H 0.001738 0.000152 -0.000846 0.000085 34 H -0.006961 -0.000260 0.001695 0.000689 35 H 0.006737 0.000277 -0.000675 -0.000089 36 H -1.047232 -0.110784 0.243946 -0.289644 37 H 3.082875 -0.063404 -0.313813 0.211223 38 H -0.063404 2.206455 -0.511734 -0.449771 39 H -0.313813 -0.511734 2.212116 -0.390128 40 H 0.211223 -0.449771 -0.390128 2.084503 Mulliken atomic charges: 1 1 C 2.990457 2 C 0.911705 3 C 0.314560 4 C 0.744599 5 C 0.991720 6 C -1.025687 7 O -0.654629 8 C -2.769769 9 C 2.257908 10 C 2.031640 11 C 0.644255 12 C 1.126015 13 C 1.060242 14 C 1.299620 15 C 1.699627 16 C 1.246599 17 H -1.431585 18 H -0.899993 19 H -0.807075 20 H -0.986691 21 H 0.185382 22 H -0.762967 23 H -0.772986 24 H -0.130898 25 H -0.304973 26 H -0.566966 27 H -1.073998 28 H -0.573166 29 H -0.627627 30 H -0.315333 31 H -0.328270 32 H -0.340327 33 H -0.470615 34 H -0.316205 35 H -0.188499 36 H -0.642823 37 H -0.540880 38 H -0.409464 39 H -0.265574 40 H -0.297327 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 2.990457 2 C -0.519881 3 C -0.585433 4 C -0.062476 5 C 0.005029 6 C -1.025687 7 O -0.469247 8 C -2.769769 9 C 0.721955 10 C 1.028803 11 C -0.429743 12 C -0.074779 13 C 0.076311 14 C 0.324302 15 C 0.515924 16 C 0.274234 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3827.3221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8536 Y= -1.8015 Z= 0.7353 Tot= 2.1248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.4430 YY= -99.3585 ZZ= -102.4483 XY= 1.6354 XZ= 2.8093 YZ= 2.3416 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0264 YY= 3.0581 ZZ= -0.0317 XY= 1.6354 XZ= 2.8093 YZ= 2.3416 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.6833 YYY= 4.9582 ZZZ= 3.6176 XYY= 13.6419 XXY= 3.3270 XXZ= -2.6929 XZZ= 0.8729 YZZ= -5.0166 YYZ= -4.4084 XYZ= 2.8738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2785.5717 YYYY= -1799.6965 ZZZZ= -849.0234 XXXY= 7.6878 XXXZ= -0.0591 YYYX= 52.9680 YYYZ= -11.0116 ZZZX= 22.9193 ZZZY= 19.2731 XXYY= -742.5782 XXZZ= -588.3939 YYZZ= -444.6326 XXYZ= 8.6760 YYXZ= 5.9094 ZZXY= 2.1387 N-N= 1.188270717538D+03 E-N=-3.910095734522D+03 KE= 6.573141914072D+02 Exact polarizability: 214.042 19.776 243.063 8.365 1.083 222.509 Approx polarizability: 240.016 28.609 286.001 13.709 -0.249 296.354 1\1\GINC-CH-135-10\SP\RB3LYP\Aug-CC-pVDZ\C15H24O1\CONDOR_JOB\04-Feb-20 09\0\\# b3lyp/aug-cc-pvdz polar(optrot) scrf(IEFPCM,solvent=chloroform )\\Optical rotation for literature compound\\0,1\C,0,0.,0.,0.\C,0,0.,1 .4015,0.\C,0,1.1648,2.1605,0.\C,0,2.3978,1.5198,0.0021\C,0,2.4437,0.13 51,-0.0049\C,0,1.269,-0.6178,-0.0088\O,0,1.4631,-1.967,-0.0212\C,0,-1. 3138,-0.8005,0.0356\C,0,-1.4557,-1.7481,-1.191\C,0,-2.5376,0.1258,0.01 19\C,0,-1.2644,-1.0973,-2.5804\C,0,-0.1201,-1.7783,-3.346\C,0,0.2677,- 1.1004,-4.6546\C,0,-2.569,-1.1032,-3.3789\C,0,-1.3942,-1.6603,1.3275\C ,0,-1.3345,-0.8902,2.6419\H,0,-0.9467,1.9263,0.0022\H,0,1.1029,3.2429, 0.0007\H,0,3.3197,2.0913,0.0048\H,0,3.385,-0.4025,-0.0111\H,0,0.6185,- 2.4102,-0.131\H,0,-0.7773,-2.6086,-1.1083\H,0,-2.4528,-2.2002,-1.1251\ H,0,-2.5862,0.7139,-0.9079\H,0,-2.5511,0.8208,0.8533\H,0,-3.4471,-0.47 89,0.0686\H,0,-0.965,-0.0522,-2.4246\H,0,-0.3996,-2.8229,-3.5412\H,0,0 .7586,-1.816,-2.6927\H,0,1.1327,-1.5929,-5.1063\H,0,0.5343,-0.052,-4.4 892\H,0,-0.5415,-1.1271,-5.3888\H,0,-2.47,-0.5685,-4.3267\H,0,-3.3792, -0.6288,-2.8182\H,0,-2.8813,-2.1287,-3.6054\H,0,-0.5871,-2.4013,1.3372 \H,0,-2.3251,-2.239,1.2821\H,0,-1.3306,-1.5836,3.4868\H,0,-2.1936,-0.2 276,2.7707\H,0,-0.4284,-0.2828,2.7039\\Version=EM64L-G03RevE.01\State= 1-A\HF=-661.3544054\RMSD=2.171e-09\Thermal=0.\Dipole=-0.8306371,-0.071 8172,-0.0609936\Polar=244.3630739,13.9618309,233.0135555,-0.4016323,3. 8432879,202.2367357\OptRot=9.0049506,-16.0766891,57.991746,27.0678621, -11.7910992,-36.9379559,25.517107,-65.8408767,2.6882989\DQPolar=70.070 8443,-0.8343911,-69.2364531,111.7857185,26.5696675,22.1191331,-44.5646 699,145.3520566,-100.7873867,107.9388664,19.258785,55.6508026,36.78484 61,49.3773987,-86.1622448,6.5931101,-110.8516818,-46.0810175\PG=C01 [X (C15H24O1)]\\@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 1 days 10 hours 16 minutes 44.9 seconds. File lengths (MBytes): RWF= 816 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 4 04:04:36 2009.