Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/56291/Gau-31988.inp -scrdir=/home/scan-user-1/run/56291/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 31989. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 28-Feb-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.781950.cx1b/rwf ---------------------------------------------------------------------- # nmr=giao mpw1pw91/6-31g(d,p) scrf=(cpcm,solvent=chloroform) geom=con nectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=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; --------- Isomer B' --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.15038 1.03796 -0.05292 C 2.2506 -0.30902 -0.73767 C 1.5572 -1.49215 -0.02397 C 0.02912 -1.4645 -0.23716 C -0.74786 -0.243 0.25126 C -0.39222 1.08131 -0.45901 C 0.83813 1.7648 0.11839 C -2.2657 -0.3904 0.03006 C -2.76904 0.83965 -0.70829 C -1.69733 1.89083 -0.42965 C 1.90359 -1.51197 1.46811 C 2.07471 -2.78934 -0.66041 C 1.87775 2.29714 -0.83541 C 0.64402 2.52857 1.41151 O -2.7891 -1.65165 -0.39416 C -3.11005 -1.19052 0.91849 H 2.83874 1.15758 0.7808 H 1.85642 -0.24542 -1.75875 H 3.31593 -0.54882 -0.84881 H -0.16766 -1.58207 -1.31091 H -0.39742 -2.35622 0.23785 H -0.58236 -0.11139 1.32807 H -0.18996 0.83997 -1.51109 H -3.77575 1.13746 -0.4063 H -2.79916 0.60507 -1.77843 H -1.70235 2.7137 -1.14891 H -1.8538 2.32189 0.56464 H 1.45381 -2.38293 1.95549 H 2.98709 -1.5718 1.61427 H 1.5491 -0.61792 1.98658 H 3.15279 -2.89812 -0.50572 H 1.58329 -3.66557 -0.22614 H 1.88809 -2.80193 -1.73922 H 2.40995 3.2034 -0.56318 H 1.69037 2.19396 -1.90057 H 0.02488 3.41926 1.26796 H 0.16705 1.91284 2.18149 H 1.60723 2.86039 1.80801 H -2.65178 -1.75258 1.73153 H -4.1514 -0.91367 1.07469 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.150378 1.037964 -0.052922 2 6 0 2.250598 -0.309016 -0.737672 3 6 0 1.557204 -1.492152 -0.023965 4 6 0 0.029122 -1.464495 -0.237163 5 6 0 -0.747861 -0.243002 0.251256 6 6 0 -0.392224 1.081313 -0.459008 7 6 0 0.838134 1.764796 0.118390 8 6 0 -2.265704 -0.390397 0.030059 9 6 0 -2.769039 0.839645 -0.708287 10 6 0 -1.697331 1.890827 -0.429645 11 6 0 1.903588 -1.511970 1.468106 12 6 0 2.074706 -2.789340 -0.660409 13 6 0 1.877745 2.297137 -0.835413 14 6 0 0.644020 2.528568 1.411512 15 8 0 -2.789102 -1.651652 -0.394161 16 6 0 -3.110048 -1.190516 0.918489 17 1 0 2.838739 1.157577 0.780796 18 1 0 1.856422 -0.245421 -1.758750 19 1 0 3.315928 -0.548816 -0.848807 20 1 0 -0.167661 -1.582073 -1.310910 21 1 0 -0.397424 -2.356222 0.237845 22 1 0 -0.582359 -0.111393 1.328072 23 1 0 -0.189961 0.839968 -1.511092 24 1 0 -3.775749 1.137462 -0.406299 25 1 0 -2.799162 0.605065 -1.778434 26 1 0 -1.702346 2.713695 -1.148910 27 1 0 -1.853804 2.321894 0.564638 28 1 0 1.453811 -2.382925 1.955493 29 1 0 2.987090 -1.571802 1.614266 30 1 0 1.549096 -0.617922 1.986581 31 1 0 3.152791 -2.898122 -0.505724 32 1 0 1.583285 -3.665568 -0.226143 33 1 0 1.888090 -2.801934 -1.739219 34 1 0 2.409949 3.203400 -0.563177 35 1 0 1.690368 2.193957 -1.900567 36 1 0 0.024876 3.419256 1.267962 37 1 0 0.167047 1.912836 2.181492 38 1 0 1.607228 2.860391 1.808005 39 1 0 -2.651780 -1.752584 1.731531 40 1 0 -4.151398 -0.913671 1.074685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514359 0.000000 3 C 2.598881 1.545957 0.000000 4 C 3.285723 2.553546 1.543131 0.000000 5 C 3.183267 3.158020 2.636180 1.527842 0.000000 6 C 2.575191 2.999196 3.257645 2.589959 1.544268 7 C 1.509840 2.651149 3.338418 3.348020 2.562086 8 C 4.642077 4.581814 3.978870 2.547807 1.540942 9 C 4.966840 5.149470 4.962051 3.655232 2.485560 10 C 3.959061 4.529937 4.711807 3.778343 2.432765 11 C 2.979361 2.536330 1.531878 2.534525 3.181381 12 C 3.875954 2.487753 1.534785 2.473614 3.909201 13 C 1.507361 2.634503 3.888432 4.233815 3.811425 14 C 2.575962 3.905377 4.365855 4.363574 3.311363 15 O 5.634620 5.226782 4.364958 2.828792 2.562718 16 C 5.794984 5.679475 4.771000 3.356335 2.631142 17 H 1.087766 2.191472 3.051399 3.975607 3.886610 18 H 2.154840 1.096366 2.157162 2.672152 3.289745 19 H 2.123631 1.097626 2.159481 3.466363 4.221142 20 H 3.717584 2.792356 2.153943 1.097944 2.137781 21 H 4.253979 3.486360 2.153075 1.096700 2.142122 22 H 3.270477 3.511695 2.883094 2.157488 1.097381 23 H 2.764534 2.806184 3.271531 2.642242 2.142416 24 H 5.937487 6.206365 5.958308 4.612573 3.392074 25 H 5.259538 5.236297 5.143385 3.828549 3.007772 26 H 4.341975 4.993162 5.438687 4.613733 3.407868 27 H 4.250098 5.046168 5.150570 4.304072 2.810696 28 H 4.027582 3.491290 2.173113 2.771460 3.511560 29 H 3.207878 2.769235 2.175941 3.491257 4.192060 30 H 2.695009 2.830032 2.192405 2.823481 2.903090 31 H 4.086886 2.751585 2.180537 3.447422 4.778888 32 H 4.740761 3.460262 2.182955 2.694488 4.168466 33 H 4.202048 2.710931 2.183371 2.738736 4.178320 34 H 2.239833 3.520356 4.802721 5.250130 4.744760 35 H 2.227492 2.816213 4.138450 4.348669 4.063751 36 H 3.454424 4.782930 5.304624 5.110425 3.878524 37 H 3.113135 4.218925 4.288417 4.156354 3.034881 38 H 2.660696 4.115767 4.722631 5.037635 4.195350 39 H 5.833708 5.675752 4.567837 3.338561 2.845164 40 H 6.692739 6.681003 5.842072 4.416005 3.565375 6 7 8 9 10 6 C 0.000000 7 C 1.521288 0.000000 8 C 2.432086 3.779745 0.000000 9 C 2.402039 3.814577 1.520363 0.000000 10 C 1.536060 2.597077 2.395487 1.526821 0.000000 11 C 3.963539 3.700557 4.550703 5.665706 5.305384 12 C 4.594373 4.782865 5.007078 6.052577 6.015437 13 C 2.602435 1.507952 5.013985 4.871657 3.620898 14 C 2.582091 1.514329 4.346868 4.358323 3.046063 15 O 3.635702 5.009158 1.429920 2.511103 3.707072 16 C 3.800694 4.996215 1.463699 2.623784 3.648001 17 H 3.461510 2.193152 5.386573 5.810819 4.751711 18 H 2.916498 2.932838 4.495862 4.865771 4.354220 19 H 4.069356 3.525299 5.652620 6.242947 5.591093 20 H 2.805315 3.775719 2.760448 3.604863 3.895838 21 H 3.507460 4.303912 2.719947 4.090634 4.491406 22 H 2.156932 2.645981 2.143906 3.135730 2.888186 23 H 1.098198 2.137171 2.863154 2.701137 2.132134 24 H 3.384401 4.685804 2.192030 1.092409 2.210865 25 H 2.785866 4.262961 2.132175 1.095970 2.164820 26 H 2.203873 2.993409 3.367897 2.200919 1.092922 27 H 2.173271 2.784964 2.794988 2.157558 1.094943 28 H 4.608536 4.577947 4.638131 5.942486 5.820957 29 H 4.770456 4.241290 5.612243 6.659005 6.173425 30 H 3.554860 3.110137 4.293302 5.294630 4.761434 31 H 5.329654 5.243087 5.994651 7.005712 6.816414 32 H 5.146819 5.492068 5.060346 6.282685 6.455802 33 H 4.681707 5.040649 5.118580 6.001064 6.049151 34 H 3.516572 2.237123 5.926975 5.694762 4.313980 35 H 2.766452 2.233085 5.104577 4.810614 3.705672 36 H 2.936388 2.172589 4.614392 4.285547 2.860762 37 H 2.824262 2.174549 3.981435 4.257131 3.208493 38 H 3.507460 2.155605 5.359880 5.437541 4.106975 39 H 4.234977 5.210920 2.213507 3.561757 4.342361 40 H 4.523667 5.743180 2.218310 2.857275 4.018789 11 12 13 14 15 11 C 0.000000 12 C 2.488279 0.000000 13 C 4.451535 5.093296 0.000000 14 C 4.232690 5.883865 2.573773 0.000000 15 O 5.050633 5.002185 6.129201 5.702720 0.000000 16 C 5.053905 5.650737 6.333875 5.307324 1.427831 17 H 2.910908 4.270711 2.198690 2.663496 6.398819 18 H 3.466839 2.779483 2.705108 4.383548 5.041873 19 H 2.879315 2.568282 3.188730 4.660303 6.220478 20 H 3.466687 2.628470 4.411128 4.996777 2.777989 21 H 2.742437 2.665685 5.289804 5.130621 2.572154 22 H 2.856774 4.264440 4.066177 2.912106 3.195027 23 H 4.334764 4.361680 2.618261 3.476853 3.769780 24 H 6.541235 7.050686 5.787139 4.977346 2.958509 25 H 6.094072 6.043720 5.062199 5.072585 2.647468 26 H 6.140666 6.692395 3.617852 3.477854 4.561462 27 H 5.443598 6.561909 3.985626 2.645569 4.193226 28 H 1.094718 2.719122 5.465515 5.007438 4.904890 29 H 1.094952 2.736602 4.711715 4.726957 6.115926 30 H 1.092613 3.463795 4.070532 3.324194 5.055343 31 H 2.716235 1.094545 5.359585 6.278431 6.072251 32 H 2.758815 1.094467 6.000981 6.475450 4.816830 33 H 3.457048 1.094904 5.178561 6.315779 5.000845 34 H 5.159189 6.002897 1.085664 2.733734 7.115492 35 H 5.012715 5.149656 1.086420 3.489509 6.092915 36 H 5.280777 6.816677 3.019348 1.094199 6.032846 37 H 3.905610 5.816014 3.489397 1.095216 5.298904 38 H 4.395555 6.183127 2.716265 1.093198 6.673514 39 H 4.569318 5.397769 6.595911 5.412298 2.132513 40 H 6.097179 6.730012 7.092836 5.912571 2.134941 16 17 18 19 20 16 C 0.000000 17 H 6.396919 0.000000 18 H 5.720720 3.063110 0.000000 19 H 6.695393 2.407300 1.746483 0.000000 20 H 3.712301 4.573768 2.466599 3.662861 0.000000 21 H 3.029930 4.807736 3.677186 4.270423 1.746637 22 H 2.778754 3.689676 3.936253 4.486288 3.049443 23 H 4.307277 3.811384 2.329611 3.828655 2.430402 24 H 2.760019 6.720197 5.955068 7.302823 4.607873 25 H 3.254866 6.216177 4.732671 6.292056 3.453541 26 H 4.636661 5.173656 4.668308 5.993089 4.564551 27 H 3.747050 4.839661 5.074940 6.079879 4.647765 28 H 4.829702 3.979082 4.304256 3.833475 3.733621 29 H 6.148543 2.857655 3.796700 2.687259 4.302234 30 H 4.814178 2.503896 3.776336 3.341541 3.840610 31 H 6.645860 4.266434 3.207409 2.379823 3.661381 32 H 5.428024 5.084567 3.757778 3.619932 2.929758 33 H 5.885700 4.788730 2.556784 2.812134 2.428502 34 H 7.209175 2.485059 3.691904 3.870595 5.486705 35 H 6.515039 3.095569 2.449133 3.357298 4.249514 36 H 5.585685 3.642849 5.093663 5.572910 5.630359 37 H 4.686718 3.109711 4.799747 5.015765 4.952100 38 H 6.281224 2.339092 4.736022 4.647687 5.710810 39 H 1.089480 6.286393 5.897244 6.612166 3.931459 40 H 1.088784 7.296469 6.675988 7.719708 4.691267 21 22 23 24 25 21 H 0.000000 22 H 2.502409 0.000000 23 H 3.649308 3.019920 0.000000 24 H 4.902431 3.842580 3.763900 0.000000 25 H 4.313113 3.883028 2.633359 1.766330 0.000000 26 H 5.415715 3.920578 2.435023 2.708317 2.458786 27 H 4.910459 2.849612 3.045182 2.457533 3.054700 28 H 2.525490 3.114403 5.010612 6.731975 6.399850 29 H 3.736949 3.867256 5.067361 7.560343 7.051941 30 H 3.141449 2.287642 4.169350 6.096000 5.880339 31 H 3.667503 5.007995 5.114496 8.018759 7.022667 32 H 2.419273 4.442720 5.009526 7.198666 6.312983 33 H 3.054671 4.769738 4.199260 7.026705 5.794783 34 H 6.279520 4.849596 3.639215 6.523463 5.946682 35 H 5.443878 4.572093 2.349599 5.764326 4.763966 36 H 5.881805 3.582992 3.797634 4.738616 5.017508 37 H 4.724537 2.321086 3.861823 4.779488 5.117585 38 H 5.804919 3.722382 4.281168 6.070261 6.112717 39 H 2.770848 2.671851 4.826643 3.766429 4.230849 40 H 4.107746 3.666864 5.045243 2.557650 3.503625 26 27 28 29 30 26 H 0.000000 27 H 1.764283 0.000000 28 H 6.750865 5.916935 0.000000 29 H 6.927585 6.300543 1.767852 0.000000 30 H 5.612740 4.716372 1.767847 1.765314 0.000000 31 H 7.448391 7.311651 3.034724 2.506180 3.739349 32 H 7.234768 6.949001 2.534062 3.121158 3.766359 33 H 6.607712 6.750047 3.743670 3.737230 4.332022 34 H 4.182567 4.497623 6.202010 5.279858 4.673846 35 H 3.513634 4.319116 5.989408 5.311919 4.799640 36 H 3.053258 2.286549 6.014970 5.814232 4.374753 37 H 3.902254 2.620188 4.490033 4.518527 2.890119 38 H 4.440512 3.716811 5.247633 4.646062 3.483379 39 H 5.398705 4.312746 4.159732 5.642986 4.358884 40 H 4.909177 4.000996 5.861135 7.189040 5.780541 31 32 33 34 35 31 H 0.000000 32 H 1.769319 0.000000 33 H 1.769246 1.768663 0.000000 34 H 6.146844 6.926737 6.141616 0.000000 35 H 5.478461 6.095014 5.002405 1.823564 0.000000 36 H 7.269049 7.406465 7.156669 3.014670 3.783490 37 H 6.267465 6.238672 6.368910 3.772184 4.366090 38 H 6.395512 6.835676 6.687571 2.526761 3.768893 39 H 6.325394 5.042596 5.810134 7.446379 6.900838 40 H 7.732200 6.492432 6.925244 7.917332 7.255047 36 37 38 39 40 36 H 0.000000 37 H 1.767498 0.000000 38 H 1.762899 1.763937 0.000000 39 H 5.841859 4.645810 6.278896 0.000000 40 H 6.021036 5.278554 6.924094 1.839586 0.000000 Stoichiometry C15H24O Framework group C1[X(C15H24O)] Deg. of freedom 114 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.150378 1.037964 -0.052922 2 6 0 2.250598 -0.309016 -0.737672 3 6 0 1.557204 -1.492152 -0.023965 4 6 0 0.029122 -1.464495 -0.237163 5 6 0 -0.747861 -0.243002 0.251256 6 6 0 -0.392224 1.081313 -0.459008 7 6 0 0.838134 1.764796 0.118390 8 6 0 -2.265704 -0.390397 0.030059 9 6 0 -2.769039 0.839645 -0.708287 10 6 0 -1.697331 1.890827 -0.429645 11 6 0 1.903588 -1.511970 1.468106 12 6 0 2.074706 -2.789340 -0.660409 13 6 0 1.877745 2.297137 -0.835413 14 6 0 0.644020 2.528568 1.411512 15 8 0 -2.789102 -1.651652 -0.394161 16 6 0 -3.110048 -1.190516 0.918489 17 1 0 2.838739 1.157577 0.780796 18 1 0 1.856422 -0.245421 -1.758750 19 1 0 3.315928 -0.548816 -0.848807 20 1 0 -0.167661 -1.582073 -1.310910 21 1 0 -0.397424 -2.356222 0.237845 22 1 0 -0.582359 -0.111393 1.328072 23 1 0 -0.189961 0.839968 -1.511092 24 1 0 -3.775749 1.137462 -0.406299 25 1 0 -2.799162 0.605065 -1.778434 26 1 0 -1.702346 2.713695 -1.148910 27 1 0 -1.853804 2.321894 0.564638 28 1 0 1.453811 -2.382925 1.955493 29 1 0 2.987090 -1.571802 1.614266 30 1 0 1.549096 -0.617922 1.986581 31 1 0 3.152791 -2.898122 -0.505724 32 1 0 1.583285 -3.665568 -0.226143 33 1 0 1.888090 -2.801934 -1.739219 34 1 0 2.409949 3.203400 -0.563177 35 1 0 1.690368 2.193957 -1.900567 36 1 0 0.024876 3.419256 1.267962 37 1 0 0.167047 1.912836 2.181492 38 1 0 1.607228 2.860391 1.808005 39 1 0 -2.651780 -1.752584 1.731531 40 1 0 -4.151398 -0.913671 1.074685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6824796 0.5086269 0.3484592 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 1231.1618454223 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 40. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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= 0.00D+00 HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 = 0.00849 SCF Done: E(RmPW1PW91) = -661.119499334 A.U. after 11 cycles Convg = 0.8372D-08 -V/T = 2.0092 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 10101102 FMFlg1= 0 NFxFlg= 40000000 DoJE=F BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 6100 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 7 NGrid= 2320. Symmetry not used in FoFCou. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 6.08D-13 3.33D-08 XBig12= 3.07D+01 7.82D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.08D-13 3.33D-08 XBig12= 3.34D-02 2.20D-02. 3 vectors produced by pass 2 Test12= 6.08D-13 3.33D-08 XBig12= 7.38D-05 1.89D-03. 3 vectors produced by pass 3 Test12= 6.08D-13 3.33D-08 XBig12= 2.88D-07 1.19D-04. 3 vectors produced by pass 4 Test12= 6.08D-13 3.33D-08 XBig12= 8.04D-10 5.13D-06. 3 vectors produced by pass 5 Test12= 6.08D-13 3.33D-08 XBig12= 2.17D-12 2.39D-07. 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 = 172.9243 Anisotropy = 48.6325 XX= 170.7639 YX= 7.3636 ZX= 3.7174 XY= 13.2861 YY= 167.6149 ZY= 22.6752 XZ= -2.7521 YZ= 35.8348 ZZ= 180.3942 Eigenvalues: 141.9268 171.5002 205.3460 2 C Isotropic = 153.3164 Anisotropy = 33.7316 XX= 138.4178 YX= 9.4545 ZX= -5.5630 XY= 3.1528 YY= 173.2507 ZY= -5.6960 XZ= -8.9233 YZ= -4.3410 ZZ= 148.2807 Eigenvalues: 134.2968 149.8483 175.8042 3 C Isotropic = 162.7575 Anisotropy = 6.1582 XX= 161.9191 YX= -1.0220 ZX= -1.2723 XY= -1.8667 YY= 166.4165 ZY= -1.0031 XZ= 0.4074 YZ= -0.0719 ZZ= 159.9370 Eigenvalues: 159.7332 161.6764 166.8630 4 C Isotropic = 151.1382 Anisotropy = 28.8845 XX= 168.3684 YX= -6.3330 ZX= 7.2020 XY= -1.1915 YY= 142.1253 ZY= 3.5862 XZ= 5.8367 YZ= -2.8929 ZZ= 142.9208 Eigenvalues: 140.2894 142.7306 170.3945 5 C Isotropic = 156.3404 Anisotropy = 28.7405 XX= 173.7036 YX= 6.9325 ZX= 1.2378 XY= 3.1096 YY= 161.4706 ZY= -7.8835 XZ= 5.9965 YZ= -11.7952 ZZ= 133.8471 Eigenvalues: 130.1277 163.3929 175.5008 6 C Isotropic = 143.5352 Anisotropy = 21.7175 XX= 153.8920 YX= 10.7303 ZX= 4.4432 XY= 1.8943 YY= 148.1775 ZY= -3.4784 XZ= 3.9430 YZ= -5.2432 ZZ= 128.5362 Eigenvalues: 126.4920 146.1001 158.0135 7 C Isotropic = 174.7729 Anisotropy = 50.8397 XX= 166.3117 YX= 12.2639 ZX= 15.5751 XY= 12.4124 YY= 178.1653 ZY= 16.5195 XZ= 22.8308 YZ= 18.8246 ZZ= 179.8418 Eigenvalues: 152.7156 162.9371 208.6661 8 C Isotropic = 132.3663 Anisotropy = 75.5274 XX= 154.2351 YX= -28.1587 ZX= 34.6661 XY= -26.4896 YY= 138.4528 ZY= 7.5388 XZ= 36.3420 YZ= 10.9950 ZZ= 104.4109 Eigenvalues: 78.2084 136.1726 182.7179 9 C Isotropic = 162.1489 Anisotropy = 28.7349 XX= 167.1841 YX= -2.4675 ZX= 9.4229 XY= 8.2833 YY= 177.6749 ZY= -9.9316 XZ= 13.7096 YZ= -13.9833 ZZ= 141.5877 Eigenvalues: 133.7405 171.4006 181.3055 10 C Isotropic = 168.5765 Anisotropy = 21.3518 XX= 180.4594 YX= -3.9546 ZX= 4.1886 XY= -0.9371 YY= 174.1207 ZY= -6.9622 XZ= 6.8534 YZ= -2.9949 ZZ= 151.1493 Eigenvalues: 149.3304 173.5880 182.8110 11 C Isotropic = 172.2740 Anisotropy = 29.5667 XX= 165.1114 YX= 1.2705 ZX= 6.7071 XY= 2.3381 YY= 162.0292 ZY= -7.3454 XZ= 6.6438 YZ= -2.3284 ZZ= 189.6813 Eigenvalues: 159.3437 165.4931 191.9851 12 C Isotropic = 162.4341 Anisotropy = 49.0610 XX= 156.0105 YX= -12.5749 ZX= -8.1530 XY= -14.8641 YY= 181.5570 ZY= 16.3007 XZ= -6.4677 YZ= 17.8888 ZZ= 149.7346 Eigenvalues: 142.1206 150.0402 195.1414 13 C Isotropic = 172.2344 Anisotropy = 41.9045 XX= 170.7251 YX= 9.5143 ZX= 1.5049 XY= 4.5824 YY= 165.0161 ZY= 24.7475 XZ= 8.1934 YZ= 22.5754 ZZ= 180.9621 Eigenvalues: 147.6359 168.8967 200.1708 14 C Isotropic = 174.7285 Anisotropy = 31.1322 XX= 173.5980 YX= -2.1789 ZX= -0.4559 XY= -3.7326 YY= 166.7829 ZY= 17.0040 XZ= -6.1244 YZ= 17.6894 ZZ= 183.8046 Eigenvalues: 155.9373 172.7649 195.4833 15 O Isotropic = 302.9316 Anisotropy = 139.9885 XX= 382.5103 YX= 4.3600 ZX= 19.1063 XY= 1.2797 YY= 289.4301 ZY= -128.3372 XZ= 2.0998 YZ= -129.5276 ZZ= 236.8543 Eigenvalues: 131.1595 381.3779 396.2573 16 C Isotropic = 143.4873 Anisotropy = 40.4654 XX= 149.7028 YX= -19.0135 ZX= 21.0023 XY= -18.3591 YY= 142.5443 ZY= 2.1565 XZ= 19.5286 YZ= 10.7936 ZZ= 138.2146 Eigenvalues: 112.9801 147.0175 170.4642 17 H Isotropic = 31.1720 Anisotropy = 11.4870 XX= 32.2812 YX= -0.2848 ZX= 5.9022 XY= 1.4603 YY= 30.4350 ZY= 4.6315 XZ= 7.6839 YZ= -0.1215 ZZ= 30.8000 Eigenvalues: 24.4193 30.2668 38.8300 18 H Isotropic = 30.5981 Anisotropy = 4.7364 XX= 27.2394 YX= -0.2182 ZX= -1.7681 XY= -1.0542 YY= 31.2468 ZY= 0.1799 XZ= -0.8858 YZ= 0.8782 ZZ= 33.3083 Eigenvalues: 26.9002 31.1385 33.7558 19 H Isotropic = 29.8736 Anisotropy = 8.6233 XX= 33.6369 YX= -0.9294 ZX= -3.2403 XY= -1.2661 YY= 30.8506 ZY= 0.5453 XZ= -4.7232 YZ= 1.5113 ZZ= 25.1334 Eigenvalues: 23.5174 30.4810 35.6225 20 H Isotropic = 30.7483 Anisotropy = 4.4391 XX= 32.3198 YX= -1.1792 ZX= 1.8341 XY= -1.5360 YY= 29.2566 ZY= 3.9116 XZ= 1.2381 YZ= 3.1834 ZZ= 30.6687 Eigenvalues: 25.7233 32.8140 33.7077 21 H Isotropic = 30.5387 Anisotropy = 5.6603 XX= 34.0379 YX= 0.4440 ZX= -1.3496 XY= -0.1341 YY= 33.5034 ZY= -1.6631 XZ= -0.3781 YZ= -2.0189 ZZ= 24.0749 Eigenvalues: 23.6633 33.6406 34.3123 22 H Isotropic = 29.3990 Anisotropy = 3.6633 XX= 30.9746 YX= 0.9576 ZX= 0.5796 XY= 0.8416 YY= 26.8308 ZY= -0.6216 XZ= 1.5378 YZ= 0.0197 ZZ= 30.3916 Eigenvalues: 26.5719 29.7838 31.8412 23 H Isotropic = 30.2061 Anisotropy = 2.0783 XX= 31.5764 YX= -0.3788 ZX= 0.0539 XY= 0.4355 YY= 27.8187 ZY= 0.2159 XZ= -0.2030 YZ= 0.3109 ZZ= 31.2233 Eigenvalues: 27.7981 31.2286 31.5917 24 H Isotropic = 30.0872 Anisotropy = 11.3723 XX= 36.7114 YX= -3.5416 ZX= -0.6687 XY= -2.3046 YY= 28.7386 ZY= -0.7880 XZ= 0.0687 YZ= -1.5266 ZZ= 24.8116 Eigenvalues: 24.3913 28.2017 37.6687 25 H Isotropic = 29.8420 Anisotropy = 9.4747 XX= 28.0142 YX= 0.2403 ZX= 4.9921 XY= 0.5698 YY= 27.9372 ZY= -0.7190 XZ= 4.1450 YZ= -0.5686 ZZ= 33.5745 Eigenvalues: 25.2775 28.0900 36.1585 26 H Isotropic = 30.1028 Anisotropy = 10.9101 XX= 28.6023 YX= -1.7002 ZX= 1.7170 XY= -1.0177 YY= 33.6542 ZY= -5.3665 XZ= 1.7479 YZ= -5.3292 ZZ= 28.0518 Eigenvalues: 24.6479 28.2842 37.3762 27 H Isotropic = 30.0540 Anisotropy = 7.1609 XX= 30.9327 YX= -1.1752 ZX= -0.3520 XY= -0.4737 YY= 30.2682 ZY= 5.0386 XZ= -0.0155 YZ= 5.0206 ZZ= 28.9612 Eigenvalues: 24.5169 30.8172 34.8280 28 H Isotropic = 31.1332 Anisotropy = 9.7591 XX= 28.3599 YX= 0.5943 ZX= -0.2432 XY= 0.7020 YY= 32.1334 ZY= -4.7774 XZ= -0.7660 YZ= -5.2902 ZZ= 32.9062 Eigenvalues: 27.4504 28.3099 37.6392 29 H Isotropic = 30.8846 Anisotropy = 10.2226 XX= 34.5804 YX= -1.4394 ZX= 4.0628 XY= -1.2513 YY= 27.9563 ZY= -0.9825 XZ= 5.0188 YZ= -1.0710 ZZ= 30.1170 Eigenvalues: 27.2315 27.7226 37.6996 30 H Isotropic = 30.1004 Anisotropy = 5.0779 XX= 26.9156 YX= -2.3845 ZX= 1.0431 XY= -2.5274 YY= 31.3275 ZY= 0.8755 XZ= 0.4760 YZ= 2.2704 ZZ= 32.0580 Eigenvalues: 25.5393 31.2762 33.4857 31 H Isotropic = 30.9462 Anisotropy = 10.4719 XX= 34.7861 YX= -3.7514 ZX= -0.3170 XY= -5.3550 YY= 30.8368 ZY= 0.9026 XZ= -1.2498 YZ= 1.3712 ZZ= 27.2157 Eigenvalues: 26.8064 28.1046 37.9275 32 H Isotropic = 30.8833 Anisotropy = 9.9288 XX= 28.3158 YX= -0.0804 ZX= -0.8446 XY= 0.8006 YY= 37.4715 ZY= -1.0875 XZ= -0.3609 YZ= 0.2899 ZZ= 26.8625 Eigenvalues: 26.6391 28.5083 37.5025 33 H Isotropic = 30.8542 Anisotropy = 9.1737 XX= 27.7408 YX= -1.4159 ZX= -1.2163 XY= -1.1355 YY= 30.7518 ZY= 4.6498 XZ= -0.3915 YZ= 3.3980 ZZ= 34.0700 Eigenvalues: 27.1362 28.4564 36.9700 34 H Isotropic = 31.1393 Anisotropy = 14.3133 XX= 29.3075 YX= 7.0627 ZX= -0.6256 XY= 6.7750 YY= 36.4201 ZY= -1.4250 XZ= 0.8816 YZ= 2.9224 ZZ= 27.6902 Eigenvalues: 25.0542 27.6821 40.6815 35 H Isotropic = 31.4989 Anisotropy = 10.9077 XX= 27.0183 YX= 1.7460 ZX= 0.0847 XY= 2.0241 YY= 29.0060 ZY= 0.0575 XZ= -0.9637 YZ= -3.1823 ZZ= 38.4725 Eigenvalues: 25.8657 29.8603 38.7707 36 H Isotropic = 30.4159 Anisotropy = 11.1928 XX= 29.0682 YX= -3.4568 ZX= 0.6375 XY= -4.1478 YY= 34.7522 ZY= 3.4574 XZ= -1.0896 YZ= 4.2224 ZZ= 27.4271 Eigenvalues: 25.1781 28.1917 37.8777 37 H Isotropic = 30.2199 Anisotropy = 8.3441 XX= 27.1235 YX= 1.7150 ZX= -1.8953 XY= 0.9007 YY= 28.4861 ZY= 1.3153 XZ= -3.1330 YZ= -0.2842 ZZ= 35.0501 Eigenvalues: 25.6918 29.1853 35.7826 38 H Isotropic = 31.7531 Anisotropy = 11.1977 XX= 31.8892 YX= 2.8419 ZX= 3.2672 XY= 2.4986 YY= 30.6952 ZY= 5.2252 XZ= 3.2484 YZ= 4.8056 ZZ= 32.6749 Eigenvalues: 26.5729 29.4682 39.2182 39 H Isotropic = 29.2294 Anisotropy = 8.8436 XX= 28.9370 YX= -2.6601 ZX= 1.8489 XY= 0.0679 YY= 26.2833 ZY= -5.1882 XZ= -1.0819 YZ= -4.1526 ZZ= 32.4679 Eigenvalues: 23.5989 28.9642 35.1251 40 H Isotropic = 29.0335 Anisotropy = 11.7059 XX= 35.3420 YX= -0.7417 ZX= -4.9819 XY= -3.4250 YY= 24.9392 ZY= -0.3178 XZ= -1.8933 YZ= -0.5350 ZZ= 26.8193 Eigenvalues: 23.9504 26.3127 36.8374 End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -19.24541 -10.29826 -10.28731 -10.25187 -10.25116 Alpha occ. eigenvalues -- -10.24343 -10.24232 -10.24158 -10.23923 -10.23707 Alpha occ. eigenvalues -- -10.23593 -10.23422 -10.23173 -10.23135 -10.22486 Alpha occ. eigenvalues -- -10.22464 -1.09887 -0.90080 -0.85332 -0.83909 Alpha occ. eigenvalues -- -0.76036 -0.73993 -0.71217 -0.70014 -0.69922 Alpha occ. eigenvalues -- -0.68124 -0.65712 -0.61288 -0.59520 -0.56289 Alpha occ. eigenvalues -- -0.54593 -0.53319 -0.50783 -0.49452 -0.48475 Alpha occ. eigenvalues -- -0.47935 -0.46077 -0.45317 -0.44787 -0.42632 Alpha occ. eigenvalues -- -0.42164 -0.41640 -0.41283 -0.40034 -0.38639 Alpha occ. eigenvalues -- -0.38269 -0.38086 -0.36656 -0.36245 -0.36078 Alpha occ. eigenvalues -- -0.35755 -0.34959 -0.34382 -0.32625 -0.32323 Alpha occ. eigenvalues -- -0.31768 -0.31292 -0.29464 -0.27638 -0.26974 Alpha occ. eigenvalues -- -0.25688 Alpha virt. eigenvalues -- 0.08328 0.09323 0.10292 0.11593 0.12450 Alpha virt. eigenvalues -- 0.12881 0.13612 0.14045 0.14810 0.15404 Alpha virt. eigenvalues -- 0.15843 0.16040 0.16811 0.17021 0.18053 Alpha virt. eigenvalues -- 0.18546 0.18975 0.19216 0.19642 0.20318 Alpha virt. eigenvalues -- 0.20578 0.21518 0.22293 0.22895 0.23313 Alpha virt. eigenvalues -- 0.23885 0.24217 0.24541 0.25162 0.25476 Alpha virt. eigenvalues -- 0.25691 0.27089 0.28339 0.28501 0.29965 Alpha virt. eigenvalues -- 0.30206 0.31237 0.32354 0.33685 0.35227 Alpha virt. eigenvalues -- 0.35426 0.38343 0.39333 0.48554 0.51893 Alpha virt. eigenvalues -- 0.52134 0.53347 0.53692 0.54590 0.55305 Alpha virt. eigenvalues -- 0.55504 0.56401 0.59256 0.59656 0.60142 Alpha virt. eigenvalues -- 0.61698 0.62330 0.63670 0.64270 0.65025 Alpha virt. eigenvalues -- 0.66067 0.66400 0.67760 0.68321 0.69771 Alpha virt. eigenvalues -- 0.70219 0.71572 0.73678 0.73988 0.74222 Alpha virt. eigenvalues -- 0.76700 0.77721 0.78623 0.79924 0.80575 Alpha virt. eigenvalues -- 0.81860 0.82309 0.83511 0.84960 0.85045 Alpha virt. 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0.001608 11 C -0.005393 -0.005167 0.005945 -0.000002 0.000002 0.000005 12 C 0.379388 0.380183 0.381420 0.000001 -0.000005 0.000000 13 C -0.000003 0.000002 -0.000006 0.382884 0.389108 -0.006405 14 C 0.000000 0.000000 0.000000 -0.005659 0.002400 0.381401 15 O 0.000000 -0.000005 -0.000001 0.000000 0.000000 0.000000 16 C 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000001 17 H -0.000007 0.000001 0.000002 -0.006054 0.002099 0.000069 18 H -0.000173 -0.000144 0.003865 0.000076 0.003442 0.000006 19 H 0.005127 0.000129 -0.000243 0.000063 0.000477 0.000003 20 H 0.000037 -0.000278 0.004710 0.000000 -0.000002 0.000000 21 H -0.000021 0.004494 -0.000311 0.000000 0.000000 0.000000 22 H 0.000002 -0.000003 0.000001 0.000000 0.000002 -0.000060 23 H 0.000003 0.000001 -0.000012 0.000102 0.003529 -0.000057 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 25 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000003 26 H 0.000000 0.000000 0.000000 -0.000060 0.000093 0.000330 27 H 0.000000 0.000000 0.000000 0.000009 0.000004 0.000544 28 H -0.000164 0.003745 -0.000025 0.000000 0.000000 0.000000 29 H 0.004025 -0.000164 -0.000022 0.000000 0.000000 0.000000 30 H -0.000022 -0.000060 -0.000196 0.000009 0.000001 0.000010 31 H 0.581409 -0.029019 -0.029303 0.000000 0.000000 0.000000 32 H -0.029019 0.580167 -0.029456 0.000000 0.000000 0.000000 33 H -0.029303 -0.029456 0.579563 0.000000 0.000001 0.000000 34 H 0.000000 0.000000 0.000000 0.553294 -0.028114 0.001309 35 H 0.000000 0.000000 0.000001 -0.028114 0.549520 0.000269 36 H 0.000000 0.000000 0.000000 0.001309 0.000269 0.582101 37 H 0.000000 0.000000 0.000000 0.000012 -0.000131 -0.034117 38 H 0.000000 0.000000 0.000000 0.001712 -0.000082 -0.029954 39 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 1 C -0.004783 -0.005050 0.000000 0.000000 2 C 0.000177 0.000119 0.000002 0.000000 3 C -0.000106 0.000019 -0.000166 0.000005 4 C 0.000030 -0.000007 0.000359 0.000076 5 C 0.002340 0.000025 -0.000266 0.000251 6 C -0.004153 0.004756 -0.000009 -0.000038 7 C -0.035673 -0.031326 0.000001 0.000001 8 C -0.000312 0.000005 -0.022734 -0.016649 9 C -0.000009 -0.000004 0.001694 -0.003200 10 C -0.001168 0.000298 0.000106 -0.000254 11 C -0.000082 0.000003 0.000015 0.000000 12 C 0.000000 0.000000 0.000001 0.000000 13 C 0.006045 -0.002867 0.000000 0.000000 14 C 0.379221 0.384492 -0.000001 0.000000 15 O 0.000001 0.000000 -0.029873 -0.028733 16 C 0.000012 0.000000 0.380998 0.380843 17 H 0.001013 0.003354 0.000000 0.000000 18 H 0.000005 -0.000003 0.000000 0.000000 19 H -0.000008 -0.000006 0.000000 0.000000 20 H 0.000001 0.000000 0.000026 -0.000001 21 H 0.000008 0.000000 0.000296 0.000003 22 H 0.003558 -0.000197 0.001920 0.000219 23 H -0.000049 -0.000133 -0.000007 0.000004 24 H 0.000000 0.000000 0.000158 0.003076 25 H -0.000001 0.000000 -0.000151 0.000020 26 H 0.000116 -0.000023 0.000001 -0.000003 27 H 0.000576 -0.000052 -0.000058 0.000035 28 H 0.000001 0.000000 0.000040 0.000000 29 H -0.000002 -0.000004 0.000000 0.000000 30 H 0.000711 -0.000013 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000001 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 34 H 0.000012 0.001712 0.000000 0.000000 35 H -0.000131 -0.000082 0.000000 0.000000 36 H -0.034117 -0.029954 0.000000 0.000000 37 H 0.582842 -0.028080 -0.000003 0.000000 38 H -0.028080 0.573661 0.000000 0.000000 39 H -0.000003 0.000000 0.573127 -0.044066 40 H 0.000000 0.000000 -0.044066 0.568263 Mulliken atomic charges: 1 1 C -0.133641 2 C -0.225156 3 C -0.019364 4 C -0.197582 5 C -0.131059 6 C -0.132741 7 C 0.046072 8 C 0.255378 9 C -0.272634 10 C -0.260631 11 C -0.380518 12 C -0.379614 13 C -0.309300 14 C -0.405208 15 O -0.510186 16 C -0.070640 17 H 0.131846 18 H 0.118077 19 H 0.122438 20 H 0.117681 21 H 0.123392 22 H 0.131153 23 H 0.121019 24 H 0.136238 25 H 0.147418 26 H 0.133370 27 H 0.135509 28 H 0.124782 29 H 0.125753 30 H 0.132633 31 H 0.125189 32 H 0.126258 33 H 0.126773 34 H 0.135893 35 H 0.135932 36 H 0.135359 37 H 0.132011 38 H 0.129358 39 H 0.138589 40 H 0.140150 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001795 2 C 0.015359 3 C -0.019364 4 C 0.043491 5 C 0.000094 6 C -0.011722 7 C 0.046072 8 C 0.255378 9 C 0.011023 10 C 0.008248 11 C 0.002650 12 C -0.001393 13 C -0.037475 14 C -0.008480 15 O -0.510186 16 C 0.208099 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3540.9069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4565 Y= 1.7424 Z= 1.4525 Tot= 2.3139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.8706 YY= -101.9118 ZZ= -96.6735 XY= -4.6772 XZ= -3.7512 YZ= -2.5735 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2813 YY= -2.7598 ZZ= 2.4785 XY= -4.6772 XZ= -3.7512 YZ= -2.5735 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.1689 YYY= 4.2623 ZZZ= -4.4010 XYY= 5.8073 XXY= 12.2556 XXZ= 18.6652 XZZ= -7.7567 YZZ= -1.4479 YYZ= 7.7298 XYZ= 10.7365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2339.1926 YYYY= -1817.0531 ZZZZ= -542.6568 XXXY= -22.7905 XXXZ= -34.1988 YYYX= 13.7360 YYYZ= -11.9517 ZZZX= -3.0836 ZZZY= -3.8943 XXYY= -725.9827 XXZZ= -489.6142 YYZZ= -390.5233 XXYZ= -18.5892 YYXZ= -7.5094 ZZXY= 11.9369 N-N= 1.231161845422D+03 E-N=-3.994774738475D+03 KE= 6.550793473489D+02 1\1\GINC-CX1-7-36-1\SP\RmPW1PW91\6-31G(d,p)\C15H24O1\SCAN-USER-1\28-Fe b-2012\0\\# nmr=giao mpw1pw91/6-31g(d,p) scrf=(cpcm,solvent=chloroform ) geom=connectivity\\Isomer B'\\0,1\C,0,2.150378,1.037964,-0.052922\C, 0,2.250598,-0.309016,-0.737672\C,0,1.557204,-1.492152,-0.023965\C,0,0. 029122,-1.464495,-0.237163\C,0,-0.747861,-0.243002,0.251256\C,0,-0.392 224,1.081313,-0.459008\C,0,0.838134,1.764796,0.11839\C,0,-2.265704,-0. 390397,0.030059\C,0,-2.769039,0.839645,-0.708287\C,0,-1.697331,1.89082 7,-0.429645\C,0,1.903588,-1.51197,1.468106\C,0,2.074706,-2.78934,-0.66 0409\C,0,1.877745,2.297137,-0.835413\C,0,0.64402,2.528568,1.411512\O,0 ,-2.789102,-1.651652,-0.394161\C,0,-3.110048,-1.190516,0.918489\H,0,2. 838739,1.157577,0.780796\H,0,1.856422,-0.245421,-1.75875\H,0,3.315928, -0.548816,-0.848807\H,0,-0.167661,-1.582073,-1.31091\H,0,-0.397424,-2. 356222,0.237845\H,0,-0.582359,-0.111393,1.328072\H,0,-0.189961,0.83996 8,-1.511092\H,0,-3.775749,1.137462,-0.406299\H,0,-2.799162,0.605065,-1 .778434\H,0,-1.702346,2.713695,-1.14891\H,0,-1.853804,2.321894,0.56463 8\H,0,1.453811,-2.382925,1.955493\H,0,2.98709,-1.571802,1.614266\H,0,1 .549096,-0.617922,1.986581\H,0,3.152791,-2.898122,-0.505724\H,0,1.5832 85,-3.665568,-0.226143\H,0,1.88809,-2.801934,-1.739219\H,0,2.409949,3. 2034,-0.563177\H,0,1.690368,2.193957,-1.900567\H,0,0.024876,3.419256,1 .267962\H,0,0.167047,1.912836,2.181492\H,0,1.607228,2.860391,1.808005\ H,0,-2.65178,-1.752584,1.731531\H,0,-4.151398,-0.913671,1.074685\\Vers ion=EM64L-G09RevB.01\State=1-A\HF=-661.1194993\RMSD=8.372e-09\Dipole=0 .1796184,0.6855154,0.5714471\Quadrupole=0.2091722,-2.0518621,1.8426899 ,-3.4774205,-2.7889439,-1.9133328\PG=C01 [X(C15H24O1)]\\@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 31 minutes 2.6 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 22:55:32 2012.