Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_2741/Gau-2779.inp -scrdir=/var/condor/execute/dir_2741/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 2780. 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=2 Will use up to 2 processors via shared memory. %mem=660MB %NoSave %Chk=chk.chk ------------------------------------------------------ # mpw1pw91/6-31(d,p) NMR scrf(cpcm,solvent=chloroform) ------------------------------------------------------ 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,72=7,74=-7/1,2,8,3; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --------------------------------------- NMR calculation 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 -1.2643 -1.0973 -2.5804 C 0 -0.1201 -1.7783 -3.346 C 0 0.2677 -1.1004 -4.6546 C 0 -2.569 -1.1031 -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 -3.5411 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 3.4867 H 0 -2.1936 -0.2276 2.7706 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 -1.264300 -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 -1.103100 -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 -3.541100 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 3.486700 39 1 0 -2.193600 -0.227600 2.770600 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 3.075872 3.808007 4.813757 5.189364 4.679880 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 4.385608 4.928463 6.000776 6.555903 6.167996 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 4.546189 5.526719 6.310389 6.264085 5.416533 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 4.054055 4.778953 5.692309 5.972813 5.421304 39 H 3.541173 3.891282 4.965692 5.639056 5.416595 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 3.641518 3.839869 2.633248 1.546159 3.136445 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 5.130627 5.317735 3.650466 2.538182 3.606758 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 4.485960 4.073317 4.209352 2.791686 5.088191 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 4.461974 4.500791 3.538873 4.682263 4.056246 39 H 4.457232 4.918446 2.929588 4.307051 2.802437 40 H 3.217473 3.720278 2.858631 4.286338 3.444204 11 12 13 14 15 11 C 0.000000 12 C 1.535936 0.000000 13 C 2.578631 1.523933 0.000000 14 C 1.529666 2.540490 3.110351 0.000000 15 C 3.950383 4.845499 6.233853 4.882707 0.000000 16 C 5.226876 6.174013 7.473295 6.149744 1.524554 17 H 3.989091 5.061400 5.685197 4.820888 3.849724 18 H 5.577011 6.156994 6.421342 6.617572 5.660148 19 H 6.153331 6.167162 6.419631 7.505358 6.168054 20 H 5.357242 5.029921 5.636197 6.876266 5.120026 21 H 3.356814 3.358728 4.722456 4.734714 2.596254 22 H 2.165243 2.475603 3.992861 3.260727 2.685695 23 H 2.178720 3.248367 4.589995 2.509332 2.725321 24 H 2.797342 4.270485 5.047196 3.067185 3.471988 25 H 4.138267 5.504471 6.478704 4.649003 2.778334 26 H 3.487726 4.941342 6.041078 3.611917 2.682337 27 H 1.098220 2.131257 2.755208 2.141937 4.104687 28 H 2.156002 1.098805 2.156891 2.773142 5.103345 29 H 2.149713 1.095598 2.145255 3.471602 4.562981 30 H 3.517300 2.168533 1.093076 4.114170 6.912565 31 H 2.823319 2.171464 1.094338 3.459487 6.335593 32 H 2.900076 2.185102 1.092963 2.855001 6.791177 33 H 2.186986 2.819117 2.808102 1.092668 5.858272 34 H 2.179184 3.495948 4.110310 1.093512 4.710737 35 H 2.174649 2.795406 3.474827 1.095760 5.173429 36 H 4.184090 4.747481 6.190694 5.277769 1.095712 37 H 4.165055 5.147191 6.577494 4.803611 1.097055 38 H 6.086919 6.941830 8.310765 6.992923 2.161498 39 H 5.500289 6.642053 7.871046 6.222843 2.184996 40 H 5.411651 6.239620 7.436434 6.500424 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 6.545140 5.950562 7.183020 7.110272 5.713356 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 1.092934 4.960697 6.431891 6.874141 5.988863 39 H 1.092545 3.722645 5.530247 6.589645 6.236122 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 3.582685 2.471254 3.231167 4.921780 6.100513 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 4.191660 4.740337 4.786254 5.115422 3.769026 39 H 4.592486 4.766648 4.374336 3.817318 2.214269 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 5.273663 3.040235 0.000000 29 H 5.205817 2.480658 1.753584 0.000000 30 H 6.999654 3.737060 2.512110 2.452588 0.000000 31 H 6.066905 2.551563 3.073914 2.527730 1.764445 32 H 6.216582 3.181390 2.511945 3.071449 1.760603 33 H 4.503489 2.479834 3.160070 3.827541 3.825783 34 H 2.891487 2.513116 3.770235 4.306574 5.149964 35 H 4.066970 3.062409 2.577767 3.765591 4.318794 36 H 3.672134 4.451092 4.900073 4.288774 6.717880 37 H 2.414419 4.513490 5.226064 5.048482 7.292838 38 H 4.169334 6.117378 7.196707 6.527155 8.939104 39 H 2.989183 5.341379 7.056315 6.409848 8.658745 40 H 4.011958 5.161650 6.741881 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 8.332985 8.922195 7.961023 6.697773 7.280088 39 H 7.757382 8.373431 7.110856 5.727241 6.688833 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 2.416977 2.505761 0.000000 39 H 3.059485 2.505724 1.759632 0.000000 40 H 2.526083 3.073386 1.766018 1.767322 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 0.933833 0.102368 0.233482 2 6 0 1.374700 0.547183 1.487268 3 6 0 1.976016 1.784971 1.685110 4 6 0 2.160141 2.636026 0.602247 5 6 0 1.732568 2.238686 -0.654277 6 6 0 1.126592 0.995954 -0.841908 7 8 0 0.751473 0.738923 -2.126972 8 6 0 0.305009 -1.290652 0.053996 9 6 0 -1.137199 -1.211908 -0.526059 10 6 0 0.194219 -2.034367 1.392238 11 6 0 -2.118848 -0.274115 0.213883 12 6 0 -2.663476 0.801678 -0.737509 13 6 0 -3.503012 1.883163 -0.068223 14 6 0 -3.242832 -1.066475 0.883737 15 6 0 1.168031 -2.159960 -0.902154 16 6 0 2.607552 -2.401247 -0.461899 17 1 0 1.247087 -0.097384 2.347447 18 1 0 2.297865 2.075245 2.678878 19 1 0 2.629290 3.605316 0.732229 20 1 0 1.850886 2.876202 -1.522995 21 1 0 0.250701 -0.079750 -2.155855 22 1 0 -1.122564 -0.938184 -1.590196 23 1 0 -1.530678 -2.235678 -0.529854 24 1 0 -0.460743 -1.513662 2.095194 25 1 0 1.163168 -2.168965 1.876161 26 1 0 -0.228248 -3.027840 1.217309 27 1 0 -1.557218 0.250111 0.998643 28 1 0 -3.254028 0.310607 -1.523302 29 1 0 -1.815982 1.274940 -1.245557 30 1 0 -3.793758 2.651634 -0.789148 31 1 0 -2.941913 2.376529 0.731360 32 1 0 -4.421679 1.481982 0.367291 33 1 0 -3.893790 -0.424992 1.482633 34 1 0 -2.843008 -1.838338 1.547166 35 1 0 -3.865775 -1.566764 0.133842 36 1 0 1.194854 -1.708348 -1.900108 37 1 0 0.655524 -3.121799 -1.027582 38 1 0 3.148220 -2.963000 -1.227810 39 1 0 2.663992 -2.978769 0.463811 40 1 0 3.136254 -1.458304 -0.303380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5997610 0.4469723 0.3463466 Standard basis: 6-31G(d,p) (6D, 7F) There are 360 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. 360 basis functions, 616 primitive gaussians, 360 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1188.2721892980 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 : C-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= 360 RedAO= T NBF= 360 NBsUse= 360 1.00D-06 NBFU= 360 Harris functional with IExCor= 908 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 908 AccDes= 1.00D-06 IRadAn= 1 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) 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. Error on total polarization charges = 0.00974 SCF Done: E(RmPW+HF-PW91) = -661.167541538 A.U. after 12 cycles Convg = 0.6330D-08 -V/T = 2.0093 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -661.161044 (a.u.) = -661.167542 Total free energy in solution: with all non electrostatic terms (a.u.) = -661.152802 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -4.08 -------------------------------------------------------------------- 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 -0.007 -0.11 1.08 -0.37 3 C3 15.70 -0.009 -0.40 1.66 -1.40 4 C4 16.05 -0.015 -0.42 1.66 -1.36 5 C5 13.86 -0.018 -0.31 1.72 -1.12 6 C6 0.00 0.000 0.00 0.19 0.00 7 O7 13.08 0.061 -1.00 1.62 -1.05 8 C8 0.00 0.000 0.00 0.00 0.00 9 C9 9.57 -0.016 -0.15 0.96 -0.62 10 C10 22.69 -0.012 -0.07 2.48 -1.52 11 C11 0.00 0.000 0.00 0.18 0.00 12 C12 9.27 -0.006 -0.05 1.26 -0.65 13 C13 39.05 0.001 -0.04 3.77 -2.18 14 C14 32.52 0.002 -0.03 3.18 -1.95 15 C15 11.26 -0.018 -0.14 1.15 -0.80 16 C16 36.23 0.001 -0.05 3.51 -2.17 Added spheres: 72.56 0.025 -1.31 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -661.167541538 a.u. -------------------------------------------------------------------- Range of M.O.s used for correlation: 1 360 NBasis= 360 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 360 NOA= 61 NOB= 61 NVA= 299 NVB= 299 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. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 4.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 18 with in-core refinement. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 73.0026 Anisotropy = 153.9268 XX= 144.1212 YX= -62.1875 ZX= -20.2507 XY= -59.5239 YY= 36.2213 ZY= 11.7710 XZ= -26.6781 YZ= -0.3012 ZZ= 38.6654 Eigenvalues: 8.1309 35.2565 175.6204 2 C Isotropic = 68.8910 Anisotropy = 167.1856 XX= 156.0608 YX= -49.3289 ZX= -11.5422 XY= -49.5041 YY= 48.8739 ZY= 50.1989 XZ= -12.0045 YZ= 48.1445 ZZ= 1.7382 Eigenvalues: -30.8357 57.1605 180.3480 3 C Isotropic = 81.3818 Anisotropy = 157.7838 XX= 156.2257 YX= -49.0854 ZX= -42.5793 XY= -50.5310 YY= 82.8147 ZY= -17.9624 XZ= -39.3705 YZ= -11.1872 ZZ= 5.1049 Eigenvalues: -13.4570 71.0313 186.5710 4 C Isotropic = 71.9110 Anisotropy = 169.6614 XX= 145.0613 YX= -77.3200 ZX= -24.5739 XY= -78.4149 YY= 12.8048 ZY= 0.9203 XZ= -24.2815 YZ= -0.2747 ZZ= 57.8670 Eigenvalues: -24.4677 55.1821 185.0186 5 C Isotropic = 83.6739 Anisotropy = 135.8681 XX= 153.8729 YX= -39.8527 ZX= -11.1145 XY= -42.3461 YY= 63.2806 ZY= 42.2047 XZ= -10.1960 YZ= 37.8896 ZZ= 33.8682 Eigenvalues: 4.2482 72.5208 174.2527 6 C Isotropic = 45.7537 Anisotropy = 124.2379 XX= 104.8291 YX= -36.8545 ZX= -33.3367 XY= -37.6910 YY= 52.8993 ZY= -14.2839 XZ= -34.4808 YZ= -8.9794 ZZ= -20.4674 Eigenvalues: -34.2911 42.9732 128.5789 7 O Isotropic = 224.6722 Anisotropy = 75.6993 XX= 260.0202 YX= -28.5383 ZX= -8.3220 XY= -37.3282 YY= 198.7100 ZY= -5.4221 XZ= -0.4972 YZ= 19.3448 ZZ= 215.2863 Eigenvalues: 183.6852 215.1930 275.1384 8 C Isotropic = 152.6575 Anisotropy = 14.8933 XX= 159.8191 YX= -2.9943 ZX= -3.6976 XY= -2.1782 YY= 157.7331 ZY= 4.7334 XZ= -1.6227 YZ= 4.1176 ZZ= 140.4203 Eigenvalues: 139.1600 156.2261 162.5863 9 C Isotropic = 145.5472 Anisotropy = 42.3061 XX= 160.8157 YX= -21.7931 ZX= -7.1604 XY= -15.8014 YY= 143.0342 ZY= 1.5576 XZ= -5.7079 YZ= 2.4104 ZZ= 132.7916 Eigenvalues: 129.6726 133.2177 173.7512 10 C Isotropic = 170.3331 Anisotropy = 24.2347 XX= 158.5964 YX= 9.7820 ZX= 0.7490 XY= 8.9821 YY= 176.2509 ZY= -10.2714 XZ= 2.6590 YZ= -7.9024 ZZ= 176.1520 Eigenvalues: 153.2527 171.2570 186.4896 11 C Isotropic = 163.9294 Anisotropy = 18.1668 XX= 167.9216 YX= -6.7199 ZX= -0.3948 XY= -11.2691 YY= 166.0278 ZY= 2.8842 XZ= 4.8629 YZ= 0.2199 ZZ= 157.8387 Eigenvalues: 155.2265 160.5210 176.0406 12 C Isotropic = 163.2344 Anisotropy = 26.9235 XX= 157.4532 YX= -16.1862 ZX= -0.2580 XY= -12.6888 YY= 169.4661 ZY= -7.4089 XZ= -1.8016 YZ= -8.5199 ZZ= 162.7838 Eigenvalues: 146.0418 162.4780 181.1834 13 C Isotropic = 182.5862 Anisotropy = 21.2225 XX= 179.6043 YX= -10.6669 ZX= 0.6087 XY= -10.0079 YY= 187.2393 ZY= 5.5630 XZ= -2.0992 YZ= 7.8786 ZZ= 180.9148 Eigenvalues: 171.1388 179.8852 196.7345 14 C Isotropic = 174.2603 Anisotropy = 29.2685 XX= 183.8682 YX= 9.2554 ZX= -11.8693 XY= 10.3267 YY= 170.3466 ZY= -5.3007 XZ= -7.9079 YZ= -4.1861 ZZ= 168.5660 Eigenvalues: 163.7126 165.2956 193.7726 15 C Isotropic = 161.3029 Anisotropy = 31.5061 XX= 167.7636 YX= -8.4272 ZX= -9.3477 XY= -11.3072 YY= 156.7129 ZY= 12.0117 XZ= -10.2468 YZ= 9.7700 ZZ= 159.4322 Eigenvalues: 147.0278 154.5740 182.3069 16 C Isotropic = 185.7341 Anisotropy = 15.3633 XX= 194.2119 YX= -5.4975 ZX= 2.4383 XY= -3.0287 YY= 181.7003 ZY= 2.9877 XZ= 4.3476 YZ= 2.0163 ZZ= 181.2900 Eigenvalues: 177.2639 183.9620 195.9763 17 H Isotropic = 24.2357 Anisotropy = 11.1320 XX= 21.9149 YX= 3.9308 ZX= 3.1422 XY= 3.9989 YY= 26.5506 ZY= 3.8267 XZ= 2.7767 YZ= 3.3060 ZZ= 24.2414 Eigenvalues: 19.4013 21.6486 31.6570 18 H Isotropic = 24.5229 Anisotropy = 4.4584 XX= 22.2297 YX= 2.6275 ZX= 0.8255 XY= 2.5631 YY= 26.1942 ZY= -0.4162 XZ= 0.9820 YZ= -0.0369 ZZ= 25.1449 Eigenvalues: 20.7570 25.3166 27.4952 19 H Isotropic = 24.1178 Anisotropy = 3.2518 XX= 21.8490 YX= 2.0546 ZX= 1.0664 XY= 1.9689 YY= 24.4579 ZY= -0.2401 XZ= 0.9293 YZ= -0.4330 ZZ= 26.0466 Eigenvalues: 20.5594 25.5084 26.2857 20 H Isotropic = 24.5847 Anisotropy = 5.9534 XX= 22.5168 YX= 3.0973 ZX= 0.9057 XY= 3.1661 YY= 26.5618 ZY= 0.6373 XZ= 1.0738 YZ= 0.6720 ZZ= 24.6756 Eigenvalues: 20.7299 24.4706 28.5536 21 H Isotropic = 26.6089 Anisotropy = 13.9485 XX= 22.8878 YX= 8.7672 ZX= 0.2880 XY= 7.7253 YY= 30.5634 ZY= -1.7726 XZ= 1.0988 YZ= -1.2564 ZZ= 26.3756 Eigenvalues: 17.4106 26.5082 35.9079 22 H Isotropic = 30.0916 Anisotropy = 2.8421 XX= 31.1976 YX= -0.1034 ZX= 0.7930 XY= -1.7828 YY= 27.6316 ZY= -0.8869 XZ= -0.4218 YZ= -1.2021 ZZ= 31.4456 Eigenvalues: 27.1754 31.1132 31.9864 23 H Isotropic = 30.1980 Anisotropy = 4.0333 XX= 31.9013 YX= 0.7565 ZX= 0.1174 XY= 1.0194 YY= 31.7587 ZY= 1.0505 XZ= -0.1579 YZ= 1.7810 ZZ= 26.9339 Eigenvalues: 26.5370 31.1701 32.8868 24 H Isotropic = 30.0681 Anisotropy = 6.7834 XX= 29.7959 YX= -0.2776 ZX= -2.2014 XY= -1.1657 YY= 26.8594 ZY= -0.3219 XZ= -2.2556 YZ= 0.0606 ZZ= 33.5491 Eigenvalues: 26.6198 28.9942 34.5904 25 H Isotropic = 29.9348 Anisotropy = 8.6544 XX= 30.2946 YX= -2.1563 ZX= 3.3661 XY= -1.3155 YY= 27.6429 ZY= -2.2845 XZ= 3.8400 YZ= -1.9729 ZZ= 31.8668 Eigenvalues: 26.7067 27.3933 35.7044 26 H Isotropic = 31.1548 Anisotropy = 9.0528 XX= 29.1913 YX= 2.3065 ZX= -0.3462 XY= 2.4905 YY= 35.6084 ZY= -2.3329 XZ= -0.7157 YZ= -2.7604 ZZ= 28.6647 Eigenvalues: 27.7530 28.5215 37.1900 27 H Isotropic = 30.6074 Anisotropy = 8.7525 XX= 35.9303 YX= 1.9839 ZX= 1.9389 XY= -0.9609 YY= 27.4342 ZY= 1.6565 XZ= 1.7484 YZ= 1.4274 ZZ= 28.4578 Eigenvalues: 26.2705 29.1094 36.4424 28 H Isotropic = 30.6611 Anisotropy = 6.8136 XX= 30.4200 YX= -1.1467 ZX= 3.4671 XY= -1.6041 YY= 28.9845 ZY= 1.1994 XZ= 3.5540 YZ= 1.8803 ZZ= 32.5789 Eigenvalues: 26.2959 30.4840 35.2035 29 H Isotropic = 30.4289 Anisotropy = 7.7074 XX= 34.2825 YX= -0.2865 ZX= -1.9041 XY= -1.6397 YY= 29.7206 ZY= -4.1375 XZ= -4.4548 YZ= -3.5452 ZZ= 27.2835 Eigenvalues: 23.5454 32.1741 35.5671 30 H Isotropic = 31.0013 Anisotropy = 11.8219 XX= 29.6731 YX= -4.9667 ZX= 2.1083 XY= -4.7721 YY= 34.1337 ZY= -4.1594 XZ= 1.0186 YZ= -3.2385 ZZ= 29.1970 Eigenvalues: 26.2436 27.8777 38.8825 31 H Isotropic = 31.5304 Anisotropy = 7.6649 XX= 30.9283 YX= -0.5582 ZX= 1.1261 XY= -0.4106 YY= 32.9118 ZY= 4.8441 XZ= 2.0040 YZ= 4.3959 ZZ= 30.7510 Eigenvalues: 26.5498 31.4010 36.6403 32 H Isotropic = 30.8679 Anisotropy = 9.5646 XX= 35.7937 YX= -0.6734 ZX= -3.5263 XY= -1.7955 YY= 29.6650 ZY= -0.2450 XZ= -3.8053 YZ= -1.3241 ZZ= 27.1449 Eigenvalues: 25.4730 29.8863 37.2443 33 H Isotropic = 30.5168 Anisotropy = 10.3939 XX= 32.6228 YX= -2.4292 ZX= -5.7872 XY= -1.5690 YY= 29.1574 ZY= 0.0529 XZ= -5.6683 YZ= 0.3060 ZZ= 29.7701 Eigenvalues: 24.9917 29.1126 37.4460 34 H Isotropic = 30.7121 Anisotropy = 7.6357 XX= 31.3088 YX= 1.0136 ZX= -1.2506 XY= -0.4638 YY= 30.4624 ZY= -5.1555 XZ= -0.4058 YZ= -5.3513 ZZ= 30.3651 Eigenvalues: 25.1346 31.1991 35.8026 35 H Isotropic = 31.1770 Anisotropy = 9.6895 XX= 34.2220 YX= 4.4815 ZX= 2.2545 XY= 4.0061 YY= 30.6856 ZY= 1.7278 XZ= 1.4359 YZ= 1.0180 ZZ= 28.6233 Eigenvalues: 27.8005 28.0938 37.6366 36 H Isotropic = 29.7562 Anisotropy = 6.3363 XX= 26.8965 YX= -3.6277 ZX= -2.1023 XY= -1.8922 YY= 28.7498 ZY= -0.7003 XZ= -0.3525 YZ= -1.8104 ZZ= 33.6224 Eigenvalues: 24.5805 30.7078 33.9804 37 H Isotropic = 30.3304 Anisotropy = 7.5539 XX= 30.1297 YX= 0.3853 ZX= 0.1447 XY= 1.1699 YY= 33.7026 ZY= 3.3070 XZ= 0.6952 YZ= 3.6831 ZZ= 27.1591 Eigenvalues: 25.6421 29.9829 35.3663 38 H Isotropic = 31.0625 Anisotropy = 12.9153 XX= 33.0816 YX= -5.6871 ZX= -4.3465 XY= -4.4415 YY= 29.8442 ZY= 3.7255 XZ= -3.3055 YZ= 3.4624 ZZ= 30.2618 Eigenvalues: 25.9197 27.5952 39.6727 39 H Isotropic = 30.8484 Anisotropy = 9.3614 XX= 30.4989 YX= -4.9183 ZX= 1.8232 XY= -3.4829 YY= 30.2230 ZY= -3.9730 XZ= 0.4802 YZ= -3.7710 ZZ= 31.8233 Eigenvalues: 25.3862 30.0697 37.0894 40 H Isotropic = 31.4195 Anisotropy = 5.3957 XX= 34.7075 YX= -0.3610 ZX= -0.4773 XY= 1.4999 YY= 33.7990 ZY= 1.3681 XZ= -0.0640 YZ= 2.0984 ZZ= 25.7521 Eigenvalues: 25.3791 33.8628 35.0167 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.26450 -10.30496 -10.26852 -10.25327 -10.24370 Alpha occ. eigenvalues -- -10.24323 -10.24296 -10.24284 -10.24274 -10.23772 Alpha occ. eigenvalues -- -10.23629 -10.23306 -10.23184 -10.22866 -10.22680 Alpha occ. eigenvalues -- -10.22611 -1.08753 -0.87966 -0.85168 -0.81930 Alpha occ. eigenvalues -- -0.76606 -0.75621 -0.75259 -0.73282 -0.70599 Alpha occ. eigenvalues -- -0.66285 -0.63811 -0.62754 -0.61221 -0.58054 Alpha occ. eigenvalues -- -0.57033 -0.53211 -0.50816 -0.48249 -0.47523 Alpha occ. eigenvalues -- -0.46475 -0.46021 -0.45443 -0.44352 -0.43674 Alpha occ. eigenvalues -- -0.42047 -0.41399 -0.40772 -0.39829 -0.39496 Alpha occ. eigenvalues -- -0.39081 -0.38460 -0.37889 -0.37302 -0.36944 Alpha occ. eigenvalues -- -0.35861 -0.35403 -0.34668 -0.34386 -0.33104 Alpha occ. eigenvalues -- -0.32312 -0.31856 -0.31389 -0.30786 -0.25268 Alpha occ. eigenvalues -- -0.22551 Alpha virt. eigenvalues -- 0.00849 0.02031 0.08255 0.10309 0.11510 Alpha virt. eigenvalues -- 0.12687 0.13139 0.14269 0.15087 0.15542 Alpha virt. eigenvalues -- 0.15684 0.16120 0.17197 0.17766 0.18113 Alpha virt. eigenvalues -- 0.18532 0.18713 0.19152 0.19614 0.20173 Alpha virt. eigenvalues -- 0.20588 0.21421 0.21512 0.21732 0.22395 Alpha virt. eigenvalues -- 0.23298 0.24170 0.24964 0.25448 0.26566 Alpha virt. eigenvalues -- 0.27165 0.27897 0.29021 0.29493 0.30149 Alpha virt. eigenvalues -- 0.31469 0.33359 0.34472 0.36792 0.37814 Alpha virt. eigenvalues -- 0.39666 0.48802 0.50249 0.51184 0.52420 Alpha virt. eigenvalues -- 0.53293 0.53762 0.54725 0.55638 0.56109 Alpha virt. eigenvalues -- 0.57302 0.57492 0.58950 0.60076 0.61191 Alpha virt. eigenvalues -- 0.62256 0.62589 0.62818 0.63648 0.63825 Alpha virt. eigenvalues -- 0.64537 0.65022 0.65747 0.66740 0.68138 Alpha virt. eigenvalues -- 0.68720 0.70457 0.72403 0.73420 0.73749 Alpha virt. eigenvalues -- 0.73941 0.77089 0.77521 0.79478 0.80496 Alpha virt. eigenvalues -- 0.83185 0.83382 0.84384 0.84953 0.85496 Alpha virt. eigenvalues -- 0.85935 0.86653 0.86770 0.87688 0.89533 Alpha virt. eigenvalues -- 0.89843 0.90194 0.90598 0.91160 0.91413 Alpha virt. eigenvalues -- 0.91516 0.91881 0.93475 0.93889 0.94187 Alpha virt. eigenvalues -- 0.94872 0.95677 0.97770 0.98313 0.99021 Alpha virt. eigenvalues -- 0.99777 1.00137 1.01355 1.02514 1.03395 Alpha virt. eigenvalues -- 1.04061 1.05049 1.06461 1.06946 1.08953 Alpha virt. eigenvalues -- 1.11404 1.12007 1.13975 1.15771 1.18633 Alpha virt. eigenvalues -- 1.20467 1.23278 1.24720 1.24937 1.26928 Alpha virt. eigenvalues -- 1.30556 1.31397 1.33239 1.35212 1.37719 Alpha virt. eigenvalues -- 1.38587 1.39638 1.41134 1.42294 1.43216 Alpha virt. eigenvalues -- 1.44117 1.48360 1.49060 1.51535 1.54960 Alpha virt. eigenvalues -- 1.56711 1.57091 1.60141 1.62569 1.63430 Alpha virt. eigenvalues -- 1.66647 1.68111 1.70604 1.72111 1.72646 Alpha virt. eigenvalues -- 1.75892 1.78597 1.79376 1.80844 1.83258 Alpha virt. eigenvalues -- 1.83799 1.84247 1.86893 1.87143 1.88085 Alpha virt. eigenvalues -- 1.88672 1.89937 1.90955 1.91042 1.93020 Alpha virt. eigenvalues -- 1.93943 1.94726 1.96184 1.96861 1.98027 Alpha virt. eigenvalues -- 1.99190 2.00131 2.00567 2.02677 2.04124 Alpha virt. eigenvalues -- 2.05283 2.06411 2.06925 2.07294 2.08097 Alpha virt. eigenvalues -- 2.08518 2.10449 2.10974 2.12080 2.13282 Alpha virt. eigenvalues -- 2.13691 2.14109 2.14503 2.15097 2.15904 Alpha virt. eigenvalues -- 2.16554 2.18181 2.19384 2.22270 2.23295 Alpha virt. eigenvalues -- 2.26255 2.27059 2.28055 2.29452 2.29964 Alpha virt. eigenvalues -- 2.30587 2.32999 2.33467 2.34358 2.35426 Alpha virt. eigenvalues -- 2.37557 2.38516 2.39092 2.40226 2.41074 Alpha virt. eigenvalues -- 2.41729 2.42854 2.44311 2.44876 2.47057 Alpha virt. eigenvalues -- 2.49251 2.50097 2.51215 2.51853 2.53458 Alpha virt. eigenvalues -- 2.53881 2.54656 2.56647 2.58193 2.59967 Alpha virt. eigenvalues -- 2.60853 2.62548 2.63360 2.65352 2.66713 Alpha virt. eigenvalues -- 2.69050 2.70727 2.72370 2.73036 2.73958 Alpha virt. eigenvalues -- 2.74680 2.75453 2.76993 2.77230 2.78719 Alpha virt. eigenvalues -- 2.78918 2.80893 2.80974 2.81507 2.83570 Alpha virt. eigenvalues -- 2.84625 2.85624 2.87542 2.90068 2.90606 Alpha virt. eigenvalues -- 2.91608 2.92785 2.93008 2.93987 2.94155 Alpha virt. eigenvalues -- 2.95802 2.96746 2.97870 3.00563 3.06907 Alpha virt. eigenvalues -- 3.09493 3.18897 3.21414 3.22993 3.24474 Alpha virt. eigenvalues -- 3.24661 3.27440 3.28206 3.33488 3.35171 Alpha virt. eigenvalues -- 3.37154 3.37803 3.39693 3.41056 3.42989 Alpha virt. eigenvalues -- 3.45778 3.48389 3.49734 3.50536 3.51186 Alpha virt. eigenvalues -- 3.51583 3.53143 3.54394 3.55258 3.60059 Alpha virt. eigenvalues -- 3.61276 3.63608 3.90732 4.15527 4.18744 Alpha virt. eigenvalues -- 4.25913 4.31621 4.34764 4.42424 4.48079 Alpha virt. eigenvalues -- 4.51859 4.54118 4.57621 4.64790 4.65819 Alpha virt. eigenvalues -- 4.69021 4.80003 4.84865 4.91574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.991415 0.534553 -0.039866 -0.032170 -0.061507 0.474221 2 C 0.534553 4.924022 0.522395 -0.040043 -0.044593 -0.011911 3 C -0.039866 0.522395 4.914395 0.542599 -0.046179 -0.043619 4 C -0.032170 -0.040043 0.542599 4.855816 0.543326 -0.027955 5 C -0.061507 -0.044593 -0.046179 0.543326 4.960943 0.528742 6 C 0.474221 -0.011911 -0.043619 -0.027955 0.528742 4.650515 7 O -0.072848 0.004235 0.000026 0.003533 -0.067656 0.269070 8 C 0.337272 -0.058699 0.007102 -0.000199 0.005850 -0.056652 9 C -0.057027 0.001280 -0.000130 0.000010 -0.000018 -0.002759 10 C -0.057114 -0.008629 0.000264 -0.000013 -0.000114 0.004897 11 C -0.007337 -0.001334 -0.000055 0.000016 0.000004 -0.001566 12 C 0.001156 0.000043 -0.000009 -0.000011 0.000126 0.000307 13 C -0.000105 -0.000004 0.000001 0.000000 -0.000009 -0.000029 14 C 0.000214 0.000005 0.000000 0.000000 0.000001 0.000052 15 C -0.058857 0.000022 -0.000118 0.000006 0.000104 -0.004349 16 C -0.005725 0.000282 0.000012 0.000010 -0.000067 -0.001606 17 H -0.036697 0.379562 -0.039522 0.004670 0.000510 0.003849 18 H 0.003516 -0.032939 0.378846 -0.037693 0.003818 0.000794 19 H 0.000707 0.004057 -0.036410 0.378104 -0.034594 0.003632 20 H 0.005478 0.000300 0.004285 -0.034379 0.367860 -0.035258 21 H -0.015957 0.000004 -0.000001 -0.000228 0.007021 -0.024563 22 H -0.008838 -0.000331 0.000015 -0.000003 0.000032 0.002940 23 H 0.005999 -0.000021 0.000002 0.000000 0.000001 -0.000029 24 H -0.005901 -0.000232 0.000047 -0.000006 -0.000002 -0.000118 25 H -0.006076 -0.000023 0.000105 -0.000009 -0.000001 -0.000135 26 H 0.005100 0.000527 -0.000009 0.000000 0.000002 -0.000080 27 H 0.004771 0.003760 0.000180 -0.000050 -0.000146 -0.000335 28 H 0.000021 0.000000 0.000000 0.000000 0.000002 0.000007 29 H -0.000134 -0.000076 0.000021 0.000004 -0.000376 0.000596 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 31 H 0.000006 0.000006 -0.000001 0.000003 0.000010 0.000020 32 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000012 0.000004 0.000000 0.000000 0.000000 0.000000 34 H 0.000058 -0.000008 0.000000 0.000000 0.000000 0.000001 35 H -0.000014 -0.000001 0.000000 0.000000 0.000000 -0.000002 36 H -0.013859 -0.000338 0.000030 -0.000009 -0.000032 0.003063 37 H 0.006537 -0.000028 0.000002 0.000000 0.000000 -0.000019 38 H 0.000193 0.000013 0.000000 0.000000 -0.000001 0.000029 39 H -0.000617 -0.000001 -0.000002 -0.000001 0.000005 0.000044 40 H 0.007716 0.001708 -0.000006 -0.000028 -0.000080 0.000994 7 8 9 10 11 12 1 C -0.072848 0.337272 -0.057027 -0.057114 -0.007337 0.001156 2 C 0.004235 -0.058699 0.001280 -0.008629 -0.001334 0.000043 3 C 0.000026 0.007102 -0.000130 0.000264 -0.000055 -0.000009 4 C 0.003533 -0.000199 0.000010 -0.000013 0.000016 -0.000011 5 C -0.067656 0.005850 -0.000018 -0.000114 0.000004 0.000126 6 C 0.269070 -0.056652 -0.002759 0.004897 -0.001566 0.000307 7 O 8.176477 -0.006108 -0.003116 0.000054 -0.000309 -0.002334 8 C -0.006108 5.100317 0.356487 0.367072 -0.024432 0.000275 9 C -0.003116 0.356487 5.142264 -0.062136 0.332517 -0.034356 10 C 0.000054 0.367072 -0.062136 5.076873 -0.005637 0.000239 11 C -0.000309 -0.024432 0.332517 -0.005637 4.965547 0.374072 12 C -0.002334 0.000275 -0.034356 0.000239 0.374072 5.006039 13 C 0.000016 -0.000070 0.004731 0.000005 -0.046316 0.351379 14 C -0.000007 0.000486 -0.042954 -0.000614 0.362292 -0.057237 15 C -0.005486 0.362806 -0.057705 -0.060866 0.004598 -0.000117 16 C 0.000051 -0.041442 0.004694 -0.006714 -0.000123 0.000001 17 H -0.000046 -0.015686 0.000266 0.006093 -0.000052 0.000001 18 H 0.000002 -0.000134 0.000002 0.000008 -0.000001 0.000000 19 H -0.000060 0.000008 0.000000 0.000000 0.000000 0.000000 20 H -0.000596 -0.000135 0.000001 0.000002 0.000000 -0.000003 21 H 0.293801 0.007477 0.006328 0.000165 -0.001299 0.000137 22 H -0.004516 -0.038943 0.373474 0.006437 -0.045948 -0.008531 23 H 0.000187 -0.030594 0.378742 -0.011332 -0.039206 0.001968 24 H 0.000000 -0.026213 -0.008091 0.383516 0.003447 -0.000001 25 H 0.000001 -0.026428 0.005645 0.383251 -0.000010 -0.000001 26 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-0.000009 0.000180 0.000000 0.000021 0.000000 4 C -0.000009 0.000000 -0.000050 0.000000 0.000004 0.000000 5 C -0.000001 0.000002 -0.000146 0.000002 -0.000376 0.000000 6 C -0.000135 -0.000080 -0.000335 0.000007 0.000596 -0.000002 7 O 0.000001 -0.000001 -0.000048 0.000008 0.007477 0.000000 8 C -0.026428 -0.031994 -0.004149 0.000147 -0.000479 0.000001 9 C 0.005645 -0.006278 -0.059097 -0.006395 -0.004507 -0.000132 10 C 0.383251 0.382817 -0.002378 -0.000015 0.000007 0.000000 11 C -0.000010 -0.000439 0.403742 -0.037988 -0.040437 0.004352 12 C -0.000001 -0.000009 -0.046134 0.385804 0.386546 -0.029088 13 C 0.000000 0.000000 -0.005156 -0.040146 -0.037004 0.385732 14 C 0.000064 -0.000094 -0.045523 -0.007906 0.005429 0.000084 15 C -0.008125 -0.005535 0.000579 0.000006 -0.000044 0.000000 16 C 0.002176 -0.000396 -0.000004 0.000000 0.000001 0.000000 17 H 0.000303 0.000098 -0.000129 0.000000 0.000001 0.000000 18 H 0.000004 0.000000 -0.000003 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000042 0.000000 21 H -0.000003 0.000011 0.000042 -0.000049 0.000230 -0.000001 22 H -0.000183 0.000028 0.004382 0.003351 0.001259 -0.000019 23 H 0.000117 0.004714 0.004147 0.000533 0.000097 0.000003 24 H -0.031420 -0.028453 0.003404 0.000003 -0.000005 0.000000 25 H 0.565587 -0.027869 -0.000182 0.000000 0.000000 0.000000 26 H -0.027869 0.569776 0.000071 0.000001 -0.000001 0.000000 27 H -0.000182 0.000071 0.605616 0.006166 -0.004219 -0.000004 28 H 0.000000 0.000001 0.006166 0.604547 -0.035470 -0.002536 29 H 0.000000 -0.000001 -0.004219 -0.035470 0.594015 -0.004139 30 H 0.000000 0.000000 -0.000004 -0.002536 -0.004139 0.573970 31 H 0.000000 0.000000 0.005278 0.005180 -0.004040 -0.029628 32 H 0.000000 0.000000 -0.000245 -0.004934 0.004838 -0.029975 33 H -0.000001 0.000006 -0.003802 -0.000080 -0.000002 -0.000075 34 H 0.000008 0.000684 -0.003600 -0.000040 -0.000176 0.000001 35 H -0.000001 0.000001 0.005507 0.005587 -0.000004 -0.000026 36 H 0.000009 0.000028 0.000007 0.000001 -0.000055 0.000000 37 H -0.000034 0.004248 -0.000003 0.000000 -0.000001 0.000000 38 H -0.000068 -0.000039 0.000000 0.000000 0.000000 0.000000 39 H 0.001939 0.000313 -0.000001 0.000000 0.000000 0.000000 40 H 0.000500 0.000059 -0.000001 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000006 0.000001 0.000012 0.000058 -0.000014 -0.013859 2 C 0.000006 0.000000 0.000004 -0.000008 -0.000001 -0.000338 3 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000030 4 C 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000009 5 C 0.000010 0.000000 0.000000 0.000000 0.000000 -0.000032 6 C 0.000020 0.000000 0.000000 0.000001 -0.000002 0.003063 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.004800 8 C 0.000013 -0.000003 -0.000099 -0.000395 0.000108 -0.033649 9 C -0.000028 0.000021 0.005005 -0.004543 -0.006759 -0.007983 10 C -0.000003 0.000000 -0.000040 0.001128 0.000015 0.006326 11 C -0.004734 -0.005325 -0.032404 -0.032602 -0.035037 0.000163 12 C -0.037370 -0.034575 -0.005148 0.005118 -0.005471 -0.000003 13 C 0.390152 0.390861 0.001795 0.000059 -0.000418 0.000000 14 C -0.000612 0.002269 0.386350 0.384880 0.383833 -0.000001 15 C 0.000000 0.000000 0.000002 -0.000034 0.000005 0.379957 16 C 0.000000 0.000000 0.000000 0.000001 0.000000 -0.039671 17 H 0.000000 0.000000 0.000000 -0.000005 0.000000 -0.000021 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 21 H -0.000001 0.000000 -0.000001 0.000000 0.000001 0.006413 22 H 0.000022 -0.000002 -0.000203 -0.000043 0.000605 0.001756 23 H -0.000001 0.000006 0.000301 0.001653 0.002788 -0.000072 24 H 0.000000 0.000000 0.000123 0.001150 0.000012 -0.000172 25 H 0.000000 0.000000 -0.000001 0.000008 -0.000001 0.000009 26 H 0.000000 0.000000 0.000006 0.000684 0.000001 0.000028 27 H 0.005278 -0.000245 -0.003802 -0.003600 0.005507 0.000007 28 H 0.005180 -0.004934 -0.000080 -0.000040 0.005587 0.000001 29 H -0.004040 0.004838 -0.000002 -0.000176 -0.000004 -0.000055 30 H -0.029628 -0.029975 -0.000075 0.000001 -0.000026 0.000000 31 H 0.573454 -0.031529 0.000445 -0.000027 0.000085 0.000000 32 H -0.031529 0.574539 0.001573 -0.000101 0.000293 0.000000 33 H 0.000445 0.001573 0.573899 -0.028774 -0.030588 0.000000 34 H -0.000027 -0.000101 -0.028774 0.576553 -0.030625 0.000000 35 H 0.000085 0.000293 -0.030588 -0.030625 0.581506 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.611691 37 H 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.032843 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004898 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.004869 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.003545 37 38 39 40 1 C 0.006537 0.000193 -0.000617 0.007716 2 C -0.000028 0.000013 -0.000001 0.001708 3 C 0.000002 0.000000 -0.000002 -0.000006 4 C 0.000000 0.000000 -0.000001 -0.000028 5 C 0.000000 -0.000001 0.000005 -0.000080 6 C -0.000019 0.000029 0.000044 0.000994 7 O 0.000137 -0.000007 -0.000008 0.000049 8 C -0.034928 0.004317 -0.005127 -0.007688 9 C -0.005290 -0.000107 0.000017 0.000153 10 C -0.008880 0.000110 0.002352 -0.000671 11 C 0.000092 0.000001 0.000001 0.000002 12 C -0.000001 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 C -0.000020 0.000000 0.000000 0.000000 15 C 0.385574 -0.028775 -0.035346 -0.035740 16 C -0.038849 0.385677 0.392256 0.389803 17 H -0.000010 0.000003 -0.000105 0.000001 18 H 0.000000 0.000000 0.000000 -0.000004 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000001 21 H -0.000190 -0.000002 0.000016 -0.000015 22 H 0.000032 -0.000007 0.000001 0.000005 23 H 0.004880 -0.000002 -0.000007 0.000001 24 H -0.000018 0.000000 -0.000070 -0.000032 25 H -0.000034 -0.000068 0.001939 0.000500 26 H 0.004248 -0.000039 0.000313 0.000059 27 H -0.000003 0.000000 -0.000001 -0.000001 28 H 0.000000 0.000000 0.000000 0.000000 29 H -0.000001 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 34 H -0.000002 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 H -0.032843 -0.004898 0.004869 -0.003545 37 H 0.587726 -0.002401 -0.004870 0.004976 38 H -0.002401 0.569779 -0.029664 -0.028613 39 H -0.004870 -0.029664 0.569948 -0.030262 40 H 0.004976 -0.028613 -0.030262 0.558870 Mulliken atomic charges: 1 1 C 0.101701 2 C -0.177567 3 C -0.164398 4 C -0.155298 5 C -0.162979 6 C 0.267216 7 O -0.596777 8 C -0.105494 9 C -0.242225 10 C -0.396475 11 C -0.088260 12 C -0.252813 13 C -0.406189 14 C -0.400529 15 C -0.230088 16 C -0.403663 17 H 0.135973 18 H 0.141729 19 H 0.147472 20 H 0.150019 21 H 0.345552 22 H 0.109268 23 H 0.136566 24 H 0.141437 25 H 0.140859 26 H 0.132714 27 H 0.127556 28 H 0.124194 29 H 0.130608 30 H 0.131481 31 H 0.133296 32 H 0.132288 33 H 0.131699 34 H 0.129683 35 H 0.128600 36 H 0.118032 37 H 0.134182 38 H 0.134461 39 H 0.134322 40 H 0.141847 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.101701 2 C -0.041594 3 C -0.022669 4 C -0.007826 5 C -0.012960 6 C 0.267216 7 O -0.251225 8 C -0.105494 9 C 0.003609 10 C 0.018534 11 C 0.039296 12 C 0.001989 13 C -0.009123 14 C -0.010546 15 C 0.022126 16 C 0.006967 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): = 3818.3379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8303 Y= -1.7676 Z= 0.7376 Tot= 2.0875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.5264 YY= -95.4422 ZZ= -98.2163 XY= 1.8922 XZ= 3.0038 YZ= 2.5474 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1314 YY= 2.9528 ZZ= 0.1786 XY= 1.8922 XZ= 3.0038 YZ= 2.5474 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.3914 YYY= 7.6680 ZZZ= 3.4259 XYY= 14.1559 XXY= 4.5242 XXZ= -0.8119 XZZ= 1.7512 YZZ= -4.0474 YYZ= -3.2463 XYZ= 3.3373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2658.3287 YYYY= -1712.8394 ZZZZ= -794.8291 XXXY= 6.9605 XXXZ= -1.0716 YYYX= 55.0543 YYYZ= -8.2441 ZZZX= 23.9533 ZZZY= 19.8248 XXYY= -701.1491 XXZZ= -560.0652 YYZZ= -420.9179 XXYZ= 10.2341 YYXZ= 6.9857 ZZXY= 4.5206 N-N= 1.188272189298D+03 E-N=-3.908738489939D+03 KE= 6.550511049192D+02 1\1\GINC-CH-135-48\SP\RmPW1PW91\6-31G(d,p)\C15H24O1\CONDOR_JOB\03-Feb- 2009\0\\# mpw1pw91/6-31(d,p) NMR scrf(cpcm,solvent=chloroform)\\NMR ca lculation 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,0,2.4437,0.1351,-0.0049 \C,0,1.269,-0.6178,-0.0088\O,0,1.4631,-1.967,-0.0212\C,0,-1.3138,-0.80 05,0.0356\C,0,-1.4557,-1.7481,-1.191\C,0,-2.5376,0.1258,0.0119\C,0,-1. 2643,-1.0973,-2.5804\C,0,-0.1201,-1.7783,-3.346\C,0,0.2677,-1.1004,-4. 6546\C,0,-2.569,-1.1031,-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,-2.586 2,0.7139,-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,-3.5411\H,0,0.7586,-1.8 16,-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,-2.32 51,-2.239,1.2821\H,0,-1.3306,-1.5836,3.4867\H,0,-2.1936,-0.2276,2.7706 \H,0,-0.4284,-0.2828,2.7039\\Version=EM64L-G03RevE.01\State=1-A\HF=-66 1.1675415\RMSD=6.330e-09\Thermal=0.\Dipole=-0.8167176,-0.0638547,-0.05 83736\PG=C01 [X(C15H24O1)]\\@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 1 hours 4 minutes 17.9 seconds. File lengths (MBytes): RWF= 185 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 3 02:16:14 2009.