Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_26304/Gau-26342.inp -scrdir=/var/condor/execute/dir_26304/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 26343. 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 2-Feb-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=654MB %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. 1.3917 0. C 0 1.1833 2.1363 0. C 0 2.3793 1.4023 -0.001 C 0 2.4004 0.0149 -0.0002 C 0 1.2037 -0.6991 0.0005 O 0 1.2745 -2.0563 0.0052 C 0 1.1772 3.6686 -0.0537 C 0 2.3249 4.2684 0.7926 C 0 1.3184 4.1417 -1.5281 C 0 2.5903 3.7654 -2.2781 C 0 2.3038 3.9526 2.3066 C 0 3.6946 3.54 2.7914 C 0 1.7621 5.1387 3.1205 C 0 1.4788 4.833 4.5875 C 0 -0.1604 4.2343 0.4462 H 0 -0.9439 -0.5394 0.0039 H 0 -0.9592 1.895 0.0031 H 0 3.3306 1.9212 -0.0003 H 0 3.3371 -0.5305 0.0031 H 0 0.3826 -2.4159 0.0075 H 0 2.3059 5.3568 0.6481 H 0 3.2821 3.9449 0.3739 H 0 1.2126 5.2344 -1.5329 H 0 0.4563 3.7507 -2.0815 H 0 2.5485 4.1522 -3.2999 H 0 2.717 2.6822 -2.3416 H 0 3.4864 4.1842 -1.8125 H 0 1.633 3.0976 2.4674 H 0 3.7037 3.2949 3.8563 H 0 4.0508 2.6582 2.2522 H 0 4.4179 4.347 2.629 H 0 2.4795 5.9672 3.0485 H 0 0.8406 5.5017 2.6544 H 0 1.0435 5.7003 5.0912 H 0 0.7714 4.0036 4.6871 H 0 2.3846 4.5613 5.1351 H 0 -0.9838 3.9759 -0.2255 H 0 -0.4154 3.8721 1.4453 H 0 -0.1113 5.3261 0.4807 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 1.391700 0.000000 3 6 0 1.183300 2.136300 0.000000 4 6 0 2.379300 1.402300 -0.001000 5 6 0 2.400400 0.014900 -0.000200 6 6 0 1.203700 -0.699100 0.000500 7 8 0 1.274500 -2.056300 0.005200 8 6 0 1.177200 3.668600 -0.053700 9 6 0 2.324900 4.268400 0.792600 10 6 0 1.318400 4.141700 -1.528100 11 6 0 2.590300 3.765400 -2.278100 12 6 0 2.303800 3.952600 2.306600 13 6 0 3.694600 3.540000 2.791400 14 6 0 1.762100 5.138700 3.120500 15 6 0 1.478800 4.833000 4.587500 16 6 0 -0.160400 4.234300 0.446200 17 1 0 -0.943900 -0.539400 0.003900 18 1 0 -0.959200 1.895000 0.003100 19 1 0 3.330600 1.921200 -0.000300 20 1 0 3.337100 -0.530500 0.003100 21 1 0 0.382600 -2.415900 0.007500 22 1 0 2.305900 5.356800 0.648100 23 1 0 3.282100 3.944900 0.373900 24 1 0 1.212600 5.234400 -1.532900 25 1 0 0.456300 3.750700 -2.081500 26 1 0 2.548500 4.152200 -3.299900 27 1 0 2.717000 2.682200 -2.341600 28 1 0 3.486400 4.184200 -1.812500 29 1 0 1.633000 3.097600 2.467400 30 1 0 3.703700 3.294900 3.856300 31 1 0 4.050800 2.658200 2.252200 32 1 0 4.417900 4.347000 2.629000 33 1 0 2.479500 5.967200 3.048500 34 1 0 0.840600 5.501700 2.654400 35 1 0 1.043500 5.700300 5.091200 36 1 0 0.771400 4.003600 4.687100 37 1 0 2.384600 4.561300 5.135100 38 1 0 -0.983800 3.975900 -0.225500 39 1 0 -0.415400 3.872100 1.445300 40 1 0 -0.111300 5.326100 0.480700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391700 0.000000 3 C 2.442125 1.398080 0.000000 4 C 2.761796 2.379324 1.403272 0.000000 5 C 2.400446 2.767219 2.445745 1.387561 0.000000 6 C 1.391989 2.412538 2.835473 2.407887 1.393516 7 O 2.419245 3.676014 4.193595 3.630776 2.357446 8 C 3.853221 2.563778 1.533253 2.565918 3.853389 9 C 4.924694 3.782694 2.545057 2.974439 4.327412 10 C 4.607271 3.411124 2.524870 3.310869 4.531631 11 C 5.106626 4.187343 3.134223 3.288457 4.392168 12 C 5.123568 4.145613 3.142431 3.440167 4.564662 13 C 5.828686 5.104623 4.008605 3.754634 4.679136 14 C 6.264883 5.184836 4.368860 4.907686 6.033202 15 C 6.825679 5.922377 5.329603 5.799563 6.716430 16 C 4.260765 2.881874 2.531053 3.830181 4.955836 17 H 1.087159 2.149444 3.418240 3.848881 3.389927 18 H 2.123935 1.083229 2.156048 3.374663 3.849896 19 H 3.844985 3.372427 2.158047 1.083619 2.121144 20 H 3.379005 3.851117 3.427927 2.157108 1.083918 21 H 2.446020 3.826782 4.622088 4.308774 3.159172 22 H 5.867923 4.632410 3.471582 4.008090 5.381925 23 H 5.145310 4.175022 2.795675 2.724043 4.045027 24 H 5.587408 4.311209 3.456713 4.288694 5.568053 25 H 4.313769 3.178952 2.732665 3.679863 4.697610 26 H 5.884298 5.000455 4.100849 4.298060 5.294073 27 H 4.478770 3.811898 2.851900 2.688976 3.563268 28 H 5.740006 4.820601 3.575377 3.499453 4.674066 29 H 4.283676 3.415384 2.685962 3.086099 4.022560 30 H 6.280510 5.675440 4.750349 4.496080 5.227770 31 H 5.342978 4.804728 3.683387 3.073777 3.845018 32 H 6.732451 5.929863 4.718207 4.443428 5.454364 33 H 7.144841 6.031291 5.064512 5.490701 6.688102 34 H 6.166129 4.964328 4.299907 5.120921 6.291649 35 H 7.713795 6.750796 6.216266 6.796151 7.751600 36 H 6.212309 5.420884 5.062151 5.597355 6.366644 37 H 7.270559 6.488600 5.804567 6.029829 6.858667 38 H 4.102011 2.774311 2.851544 4.240785 5.214699 39 H 4.153867 2.900661 2.767261 4.000255 4.989608 40 H 5.348907 3.965219 3.475901 4.672401 5.894807 6 7 8 9 10 6 C 0.000000 7 O 1.359054 0.000000 8 C 4.368117 5.726030 0.000000 9 C 5.153695 6.459502 1.546997 0.000000 10 C 5.077708 6.384993 1.554869 2.532734 0.000000 11 C 5.200619 6.390382 2.637077 3.122922 1.523756 12 C 5.307224 6.516347 2.630760 1.546729 3.963798 13 C 5.653643 6.703609 3.801110 2.530187 4.966533 14 C 6.642749 7.855627 3.546667 2.548192 4.774972 15 C 7.191688 8.276573 4.794531 3.928858 6.156638 16 C 5.137884 6.467230 1.535933 2.509556 2.468458 17 H 2.153532 2.687431 4.712711 5.867030 5.420122 18 H 3.377499 4.538964 2.777245 4.128153 3.546787 19 H 3.374859 4.477509 2.773696 2.673849 3.363591 20 H 2.140053 2.565617 4.722376 4.967625 5.314995 21 H 1.903065 0.961667 6.136471 7.004911 6.799699 22 H 6.189358 7.512067 2.148606 1.098115 2.680946 23 H 5.101560 6.338833 2.165592 1.093706 2.740885 24 H 6.128443 7.451435 2.154302 2.752874 1.097821 25 H 4.969311 6.224550 2.153697 3.467006 1.096517 26 H 6.019654 7.147883 3.556986 4.100251 2.156973 27 H 4.382773 5.481027 2.928900 3.534541 2.178992 28 H 5.687206 6.865885 2.948156 2.853545 2.186987 29 H 4.548057 5.723079 2.624831 2.157418 4.141635 30 H 6.088451 7.026189 4.670220 3.497864 5.949663 31 H 4.944451 5.914673 3.820427 2.775231 4.894635 32 H 6.534770 7.600496 4.261366 2.785533 5.189463 33 H 7.440264 8.665463 4.074701 2.828234 5.062200 34 H 6.754624 8.020592 3.287455 2.681506 4.423935 35 H 8.178827 9.278233 5.533143 4.708533 6.805875 36 H 6.653307 7.674352 4.769914 4.201263 6.240752 37 H 7.445163 8.446350 5.401701 4.352776 6.760997 38 H 5.166416 6.445198 2.189491 3.474130 2.650355 39 H 5.060119 6.330527 2.196540 2.844699 3.452514 40 H 6.185697 7.526378 2.166361 2.674151 2.735347 11 12 13 14 15 11 C 0.000000 12 C 4.597456 0.000000 13 C 5.193276 1.529573 0.000000 14 C 5.631763 1.537109 2.529566 0.000000 15 C 7.036453 2.580355 3.131708 1.525058 0.000000 16 C 3.899747 3.100439 4.565418 3.415527 4.493972 17 H 6.019086 6.002337 6.776972 7.019719 7.466026 18 H 4.615324 4.492994 5.669082 5.257875 5.965938 19 H 3.022828 3.240786 3.247553 4.748883 5.740701 20 H 4.921010 5.145095 4.946857 6.658726 7.296378 21 H 6.950279 7.038087 7.361534 8.286481 8.644340 22 H 3.343065 2.173109 3.134164 2.540875 4.059228 23 H 2.746618 2.166209 2.485640 3.358477 4.668516 24 H 2.147403 4.192313 5.266012 4.686709 6.139322 25 H 2.143087 4.765442 5.854582 5.540078 6.833187 26 H 1.093360 5.615386 6.228344 6.543175 7.988669 27 H 1.092432 4.836364 5.295206 6.064715 7.360130 28 H 1.093239 4.291756 4.653411 5.312134 6.738798 29 H 4.886937 1.098569 2.133281 2.146927 2.744124 30 H 6.252351 2.189488 1.092780 2.776835 2.801890 31 H 4.886980 2.174957 1.093246 3.484964 4.098605 32 H 5.268587 2.174606 1.095804 2.814540 3.565141 33 H 5.764796 2.154043 2.726512 1.098298 2.157853 34 H 5.514140 2.159081 3.465884 1.094614 2.142740 35 H 7.774510 3.520910 4.121202 2.171506 1.093348 36 H 7.202718 2.831542 3.514783 2.173517 1.094641 37 H 7.458640 2.894384 2.872644 2.186209 1.092776 38 H 4.126944 4.149745 5.583827 4.481940 5.473937 39 H 4.786369 2.853483 4.337554 3.025240 3.792722 40 H 4.164781 3.324623 4.797329 3.242420 4.431407 16 17 18 19 20 16 C 0.000000 17 H 4.857748 0.000000 18 H 2.511323 2.434448 0.000000 19 H 4.211517 4.932131 4.289881 0.000000 20 H 5.927239 4.281009 4.933685 2.451711 0.000000 21 H 6.686738 2.298014 4.514898 5.244159 3.504828 22 H 2.717242 6.763237 4.802183 3.643320 6.011630 23 H 3.455400 6.172918 4.725273 2.058577 4.491071 24 H 2.608096 6.352087 4.269380 4.220436 6.332998 25 H 2.646404 4.971359 3.129348 3.992501 5.565361 26 H 4.623651 6.717370 5.320594 4.059113 5.784408 27 H 4.296542 5.411309 4.430773 2.537186 4.025367 28 H 4.289917 6.726014 5.319793 2.903362 5.054413 29 H 2.931488 5.092840 3.773397 3.217966 4.705299 30 H 5.238561 7.151435 6.208825 4.110915 5.441988 31 H 4.845610 6.342439 5.544459 2.477017 3.966816 32 H 5.073278 7.714723 6.466905 3.738977 5.643889 33 H 4.091941 7.957707 6.138561 5.137088 7.227036 34 H 2.735772 6.834068 4.824620 5.105635 7.046229 35 H 5.017425 8.292420 6.661822 6.740608 8.364941 36 H 4.348184 6.746367 5.420427 5.732156 7.005764 37 H 5.345067 7.963998 6.680388 5.851271 7.291852 38 H 1.093590 4.521300 2.093563 4.783989 6.247406 39 H 1.092893 4.671004 2.506907 4.464111 5.961886 40 H 1.093448 5.943454 3.566438 4.865324 6.813173 21 22 23 24 25 21 H 0.000000 22 H 8.032703 0.000000 23 H 7.000080 1.738279 0.000000 24 H 7.847855 2.442754 3.095404 0.000000 25 H 6.511245 3.667601 3.748580 1.753373 0.000000 26 H 7.666156 4.134806 3.752059 2.465375 2.454180 27 H 6.079335 4.032468 3.047571 3.070984 2.513983 28 H 7.517133 2.970374 2.208925 2.520171 3.072749 29 H 6.165492 2.977689 2.796460 4.554673 4.743802 30 H 7.645666 4.061751 3.567542 6.245856 6.783128 31 H 6.651380 3.591692 2.403020 5.386944 5.735411 32 H 8.300164 3.066628 2.556795 5.327555 6.183741 33 H 9.160843 2.482870 3.447804 4.809497 5.943325 34 H 8.360875 2.488642 3.685815 4.212281 5.063836 35 H 9.599661 4.631715 5.508691 6.642617 7.456096 36 H 7.953603 4.527622 4.991067 6.355936 6.780648 37 H 8.887160 4.557651 4.884105 6.803593 7.513636 38 H 6.540370 3.673171 4.307916 2.849086 2.359945 39 H 6.499463 3.200834 3.850286 3.657311 3.634958 40 H 7.772157 2.423184 3.665281 2.411577 3.060870 26 27 28 29 30 26 H 0.000000 27 H 1.762847 0.000000 28 H 1.758704 1.768595 0.000000 29 H 5.933976 4.947130 4.788876 0.000000 30 H 7.299359 6.305786 5.742244 2.501154 0.000000 31 H 5.942622 4.783576 4.378243 2.466808 1.760398 32 H 6.219683 5.511033 4.541048 3.056597 1.767275 33 H 6.603118 6.316709 5.274681 3.047760 3.048343 34 H 6.339697 6.035766 5.356236 2.538221 3.809445 35 H 8.664421 8.194879 7.478462 3.742444 3.793098 36 H 8.183663 7.411753 7.046179 2.547599 3.129036 37 H 8.446505 7.716382 7.044524 3.134317 2.231395 38 H 4.686167 4.455049 4.748120 3.856263 6.252800 39 H 5.601793 5.056521 5.092613 2.416709 4.807605 40 H 4.769226 4.791124 4.416576 3.457712 5.484038 31 32 33 34 35 31 H 0.000000 32 H 1.768837 0.000000 33 H 3.748674 2.560942 0.000000 34 H 4.307278 3.759129 1.748713 0.000000 35 H 5.134019 4.390948 2.511166 2.453284 0.000000 36 H 4.300384 4.201269 3.075442 2.526057 1.765255 37 H 3.835248 3.234311 2.517829 3.069554 1.760056 38 H 5.763899 6.120805 5.165152 3.735013 5.945654 39 H 4.698040 4.998746 3.916649 2.386431 4.331661 40 H 5.251569 5.107591 3.703627 2.379479 4.767630 36 37 38 39 40 36 H 0.000000 37 H 1.764695 0.000000 38 H 5.216813 6.358053 0.000000 39 H 3.454715 4.682907 1.767887 0.000000 40 H 4.496884 5.336467 1.755852 1.771171 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 -2.774164 -0.656660 1.256158 2 6 0 -1.586836 0.058610 1.380539 3 6 0 -0.792231 0.380404 0.276148 4 6 0 -1.257886 -0.057532 -0.973072 5 6 0 -2.438301 -0.772363 -1.117858 6 6 0 -3.208251 -1.078339 0.002607 7 8 0 -4.354242 -1.783546 -0.188220 8 6 0 0.487164 1.214232 0.413058 9 6 0 1.579962 0.738774 -0.573315 10 6 0 0.166727 2.712605 0.148835 11 6 0 -0.361021 3.095952 -1.228249 12 6 0 2.070730 -0.718844 -0.409399 13 6 0 2.150346 -1.417597 -1.767706 14 6 0 3.419896 -0.778286 0.324716 15 6 0 3.860284 -2.176974 0.743679 16 6 0 1.041603 1.145762 1.843792 17 1 0 -3.359498 -0.888650 2.142430 18 1 0 -1.285056 0.363993 2.375052 19 1 0 -0.686727 0.159602 -1.867979 20 1 0 -2.775804 -1.103705 -2.093144 21 1 0 -4.779984 -1.924433 0.662484 22 1 0 2.433145 1.422870 -0.473584 23 1 0 1.221851 0.881770 -1.596790 24 1 0 1.082296 3.283758 0.350646 25 1 0 -0.561856 3.029877 0.904384 26 1 0 -0.551625 4.171840 -1.267899 27 1 0 -1.300093 2.587090 -1.457618 28 1 0 0.351608 2.866400 -2.024890 29 1 0 1.331995 -1.261442 0.196168 30 1 0 2.479159 -2.455881 -1.678158 31 1 0 1.174258 -1.427431 -2.259989 32 1 0 2.854394 -0.901001 -2.429696 33 1 0 4.187052 -0.327743 -0.319288 34 1 0 3.370586 -0.145188 1.216308 35 1 0 4.795458 -2.140124 1.308923 36 1 0 3.107617 -2.652127 1.380829 37 1 0 4.026447 -2.832125 -0.114999 38 1 0 0.371739 1.630490 2.559515 39 1 0 1.201785 0.117229 2.176773 40 1 0 1.997071 1.674829 1.896686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6648111 0.3317191 0.2822999 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 1152.6081882479 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 CH * 0.00 1.00 2.125 C2 [d] C6 [d] 2 CH * 0.00 1.00 2.125 C1 [d] C3 [s] 3 C * 0.00 1.00 1.925 C2 [s] C4 [s] C8 [s] 4 CH * 0.00 1.00 2.125 C3 [s] C5 [d] 5 CH * 0.00 1.00 2.125 C4 [d] C6 [s] 6 C * 0.00 1.00 1.925 C1 [d] C5 [s] O7 [s] 7 OH * 0.00 1.00 1.850 C6 [s] 8 C * 0.00 1.00 1.925 C3 [s] C9 [s] C10 [s] C16 [s] 9 CH2 * 0.00 1.00 2.325 C8 [s] C12 [s] 10 CH2 * 0.00 1.00 2.325 C8 [s] C11 [s] 11 CH3 * 0.00 1.00 2.525 C10 [s] 12 CH * 0.00 1.00 2.125 C9 [s] C13 [s] C14 [s] 13 CH3 * 0.00 1.00 2.525 C12 [s] 14 CH2 * 0.00 1.00 2.325 C12 [s] C15 [s] 15 CH3 * 0.00 1.00 2.525 C14 [s] 16 CH3 * 0.00 1.00 2.525 C8 [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 = 0.00935 SCF Done: E(RmPW+HF-PW91) = -661.174105648 A.U. after 12 cycles Convg = 0.4972D-08 -V/T = 2.0093 S**2 = 0.0000 -------------------------------------------------------------------- Variational C-PCM results ========================= (a.u.) = -661.162231 (a.u.) = -661.174106 Total free energy in solution: with all non electrostatic terms (a.u.) = -661.159669 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -7.45 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 24.67 Dispersion energy (kcal/mol) = -16.31 Repulsion energy (kcal/mol) = 0.70 Total non electrostatic (kcal/mol) = 9.06 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 17.91 -0.011 -0.73 1.77 -1.62 2 C2 9.42 -0.006 -0.27 1.20 -0.57 3 C3 0.00 0.000 0.00 0.05 0.00 4 C4 1.38 -0.006 -0.03 0.77 -0.09 5 C5 14.30 -0.016 -0.36 1.74 -1.24 6 C6 1.05 0.002 -0.01 0.26 -0.07 7 O7 21.25 -0.004 -4.19 2.21 -1.88 8 C8 0.00 0.000 0.00 0.00 0.00 9 C9 6.26 -0.004 -0.03 0.83 -0.39 10 C10 12.98 -0.013 -0.07 1.21 -0.81 11 C11 39.53 0.007 -0.06 3.50 -2.29 12 C12 0.00 0.000 0.00 0.20 0.00 13 C13 32.90 0.006 -0.05 3.27 -1.95 14 C14 10.13 -0.003 -0.03 1.11 -0.70 15 C15 41.69 0.003 -0.05 3.78 -2.29 16 C16 29.49 -0.006 -0.06 2.77 -1.72 Added spheres: 67.03 0.043 -1.50 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -661.174105648 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= 5.01D-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 = 86.4860 Anisotropy = 126.1325 XX= 82.0594 YX= -47.5008 ZX= 40.3462 XY= -48.2666 YY= 142.4133 ZY= 4.7047 XZ= 32.2900 YZ= 1.5779 ZZ= 34.9851 Eigenvalues: 9.5349 79.3487 170.5743 2 C Isotropic = 71.7732 Anisotropy = 166.2559 XX= 87.1394 YX= -59.2567 ZX= -15.6593 XY= -68.5492 YY= 137.3423 ZY= -30.8088 XZ= -14.5205 YZ= -32.8687 ZZ= -9.1621 Eigenvalues: -24.3184 57.0275 182.6105 3 C Isotropic = 64.0697 Anisotropy = 174.5623 XX= 37.9550 YX= -85.1789 ZX= -0.8817 XY= -86.4041 YY= 126.9970 ZY= -14.6242 XZ= 3.6179 YZ= -16.8764 ZZ= 27.2571 Eigenvalues: -15.3613 27.1259 180.4446 4 C Isotropic = 70.2247 Anisotropy = 169.1201 XX= 69.9038 YX= -60.0515 ZX= 42.9771 XY= -70.7270 YY= 140.5095 ZY= -5.7556 XZ= 41.9815 YZ= -0.7791 ZZ= 0.2608 Eigenvalues: -24.5486 52.2513 182.9715 5 C Isotropic = 86.8355 Anisotropy = 135.4186 XX= 94.1150 YX= -51.5571 ZX= -16.4932 XY= -50.9066 YY= 142.9111 ZY= -29.5939 XZ= -9.0345 YZ= -25.7294 ZZ= 23.4805 Eigenvalues: 9.3585 74.0336 177.1146 6 C Isotropic = 47.3431 Anisotropy = 133.3522 XX= 11.2188 YX= -73.9762 ZX= 3.1497 XY= -69.7807 YY= 93.3206 ZY= -10.3845 XZ= -0.2396 YZ= -13.0837 ZZ= 37.4900 Eigenvalues: -30.8227 36.6075 136.2446 7 O Isotropic = 236.5301 Anisotropy = 49.0786 XX= 263.3987 YX= 6.1837 ZX= 16.3805 XY= 6.3243 YY= 259.9214 ZY= 0.0336 XZ= 9.4896 YZ= -3.7156 ZZ= 186.2700 Eigenvalues: 184.0528 256.2883 269.2491 8 C Isotropic = 153.2109 Anisotropy = 12.1931 XX= 159.4732 YX= -4.8209 ZX= -0.3287 XY= -0.1880 YY= 157.7121 ZY= -1.7507 XZ= -2.1755 YZ= 2.7811 ZZ= 142.4474 Eigenvalues: 142.3485 155.9446 161.3397 9 C Isotropic = 151.7831 Anisotropy = 30.4443 XX= 151.3349 YX= -7.2588 ZX= -3.7161 XY= -8.0068 YY= 166.2077 ZY= 10.3213 XZ= -3.6905 YZ= 7.2473 ZZ= 137.8068 Eigenvalues: 135.1552 148.1149 172.0794 10 C Isotropic = 155.8495 Anisotropy = 35.5714 XX= 141.5253 YX= -8.6098 ZX= -2.0713 XY= -4.6688 YY= 178.0819 ZY= -1.2761 XZ= 0.7016 YZ= -5.3544 ZZ= 147.9414 Eigenvalues: 140.1499 147.8350 179.5638 11 C Isotropic = 186.0904 Anisotropy = 11.8595 XX= 181.1351 YX= -0.5962 ZX= 4.5419 XY= -0.6688 YY= 186.4441 ZY= -2.4954 XZ= 5.4139 YZ= -3.4538 ZZ= 190.6921 Eigenvalues: 178.9634 185.3112 193.9968 12 C Isotropic = 163.7937 Anisotropy = 18.7853 XX= 169.4008 YX= -8.8674 ZX= 0.7750 XY= -6.1843 YY= 165.9435 ZY= -3.1821 XZ= 2.3458 YZ= -6.6187 ZZ= 156.0367 Eigenvalues: 153.8476 161.2162 176.3172 13 C Isotropic = 174.5953 Anisotropy = 28.5550 XX= 166.6841 YX= -5.1052 ZX= -3.0506 XY= -2.8844 YY= 171.2833 ZY= 11.5031 XZ= -1.2793 YZ= 13.6394 ZZ= 185.8186 Eigenvalues: 162.4992 167.6548 193.6320 14 C Isotropic = 163.2902 Anisotropy = 28.0722 XX= 171.7170 YX= -4.1855 ZX= 15.4730 XY= -6.0563 YY= 162.1987 ZY= -4.6128 XZ= 12.2590 YZ= -4.1264 ZZ= 155.9549 Eigenvalues: 147.7762 160.0894 182.0050 15 C Isotropic = 182.2251 Anisotropy = 21.7389 XX= 181.8644 YX= -2.5294 ZX= 3.0995 XY= -6.3011 YY= 190.5309 ZY= -10.3090 XZ= 3.1177 YZ= -8.4533 ZZ= 174.2800 Eigenvalues: 169.9036 180.0540 196.7177 16 C Isotropic = 167.0055 Anisotropy = 27.6977 XX= 163.2352 YX= -1.9369 ZX= 10.9705 XY= 5.6403 YY= 157.8406 ZY= -3.6760 XZ= 9.4640 YZ= -7.6054 ZZ= 179.9409 Eigenvalues: 153.6884 161.8576 185.4707 17 H Isotropic = 24.8003 Anisotropy = 4.9729 XX= 26.0638 YX= 3.1328 ZX= 0.5773 XY= 2.9973 YY= 22.3876 ZY= 1.0348 XZ= 0.2145 YZ= 0.8820 ZZ= 25.9494 Eigenvalues: 20.5745 25.7107 28.1155 18 H Isotropic = 24.1132 Anisotropy = 10.9950 XX= 28.1823 YX= 4.4573 ZX= -3.1782 XY= 4.8302 YY= 21.0778 ZY= -1.3540 XZ= -2.2428 YZ= -0.5031 ZZ= 23.0795 Eigenvalues: 18.7462 22.1502 31.4432 19 H Isotropic = 23.9873 Anisotropy = 9.2703 XX= 26.7279 YX= 2.6258 ZX= 3.2366 XY= 2.9403 YY= 22.5271 ZY= 3.4156 XZ= 2.6667 YZ= 2.1139 ZZ= 22.7068 Eigenvalues: 19.8500 21.9443 30.1675 20 H Isotropic = 24.6189 Anisotropy = 5.6104 XX= 26.5614 YX= 3.1189 ZX= -1.1139 XY= 3.1341 YY= 22.1251 ZY= -0.0691 XZ= -0.6316 YZ= 0.1359 ZZ= 25.1702 Eigenvalues: 20.4698 25.0278 28.3592 21 H Isotropic = 26.7979 Anisotropy = 15.2488 XX= 28.0589 YX= 4.8746 ZX= -6.4486 XY= 5.1137 YY= 20.8800 ZY= -2.0757 XZ= -5.0481 YZ= -1.2514 ZZ= 31.4547 Eigenvalues: 18.1946 25.2352 36.9638 22 H Isotropic = 30.7247 Anisotropy = 4.0731 XX= 32.9500 YX= 0.2955 ZX= -0.9888 XY= 0.7287 YY= 32.3173 ZY= -0.2044 XZ= -1.1407 YZ= -0.7204 ZZ= 26.9068 Eigenvalues: 26.7002 32.0339 33.4401 23 H Isotropic = 29.3445 Anisotropy = 3.8192 XX= 27.8919 YX= -2.9192 ZX= -0.0761 XY= -4.0685 YY= 28.7071 ZY= -0.0011 XZ= 0.7114 YZ= 0.0812 ZZ= 31.4347 Eigenvalues: 24.7715 31.3715 31.8906 24 H Isotropic = 30.1993 Anisotropy = 7.6355 XX= 28.7449 YX= 2.1939 ZX= 2.6504 XY= 4.1160 YY= 33.5174 ZY= 0.1055 XZ= 2.7429 YZ= -0.2816 ZZ= 28.3356 Eigenvalues: 25.1845 30.1237 35.2896 25 H Isotropic = 30.5549 Anisotropy = 7.5738 XX= 27.6997 YX= -4.2307 ZX= -2.5655 XY= -2.5029 YY= 32.0885 ZY= 2.3519 XZ= -2.1677 YZ= 0.6457 ZZ= 31.8766 Eigenvalues: 25.5429 30.5177 35.6042 26 H Isotropic = 31.0966 Anisotropy = 12.8911 XX= 26.6284 YX= -3.2737 ZX= 1.5281 XY= -2.1161 YY= 38.1620 ZY= -2.8500 XZ= 1.3360 YZ= -3.1111 ZZ= 28.4993 Eigenvalues: 25.7417 27.8574 39.6906 27 H Isotropic = 31.0262 Anisotropy = 6.5931 XX= 32.7101 YX= 0.9502 ZX= 4.4852 XY= 3.1700 YY= 32.2709 ZY= -3.2093 XZ= 3.8233 YZ= -0.6366 ZZ= 28.0976 Eigenvalues: 24.6824 32.9746 35.4216 28 H Isotropic = 30.7111 Anisotropy = 7.7165 XX= 28.6311 YX= -1.8919 ZX= -2.5271 XY= -1.3206 YY= 29.2092 ZY= -2.5816 XZ= -3.6243 YZ= -1.3087 ZZ= 34.2930 Eigenvalues: 25.7553 30.5226 35.8554 29 H Isotropic = 30.6905 Anisotropy = 7.4695 XX= 33.8570 YX= -0.4590 ZX= -3.2377 XY= -3.6524 YY= 29.5644 ZY= -0.6872 XZ= -2.6413 YZ= -0.1434 ZZ= 28.6501 Eigenvalues: 26.7275 29.6738 35.6702 30 H Isotropic = 30.6182 Anisotropy = 10.2047 XX= 27.4161 YX= -3.3275 ZX= 1.3422 XY= -3.8514 YY= 35.2837 ZY= 2.6542 XZ= 0.8873 YZ= 3.4069 ZZ= 29.1549 Eigenvalues: 24.8334 29.5999 37.4213 31 H Isotropic = 30.7838 Anisotropy = 8.1598 XX= 33.6754 YX= -0.0049 ZX= 2.0938 XY= -0.7589 YY= 27.4024 ZY= 4.6953 XZ= 4.0260 YZ= 2.9094 ZZ= 31.2736 Eigenvalues: 24.6302 31.4976 36.2237 32 H Isotropic = 31.1742 Anisotropy = 9.0954 XX= 30.5809 YX= 0.5839 ZX= -3.9840 XY= -0.3142 YY= 28.2961 ZY= 0.1866 XZ= -4.2868 YZ= -0.9312 ZZ= 34.6456 Eigenvalues: 27.9827 28.3021 37.2378 33 H Isotropic = 30.6574 Anisotropy = 6.9332 XX= 34.4166 YX= 1.5353 ZX= -1.5791 XY= 1.1305 YY= 29.9607 ZY= -2.5626 XZ= -1.0418 YZ= -2.0070 ZZ= 27.5949 Eigenvalues: 26.1810 30.5116 35.2795 34 H Isotropic = 29.9878 Anisotropy = 5.9808 XX= 29.8063 YX= -2.7667 ZX= 2.7436 XY= -3.9979 YY= 29.9855 ZY= 3.7640 XZ= 2.1548 YZ= 3.6421 ZZ= 30.1716 Eigenvalues: 23.6054 32.3830 33.9750 35 H Isotropic = 30.8714 Anisotropy = 12.0021 XX= 34.8180 YX= -2.1400 ZX= 5.2368 XY= -3.4104 YY= 28.7326 ZY= -1.9578 XZ= 5.0845 YZ= -1.3146 ZZ= 29.0635 Eigenvalues: 26.0322 27.7091 38.8728 36 H Isotropic = 31.2070 Anisotropy = 8.3291 XX= 30.4779 YX= -0.1413 ZX= -1.9707 XY= 0.6730 YY= 32.2160 ZY= -5.0711 XZ= -2.1757 YZ= -4.4147 ZZ= 30.9269 Eigenvalues: 26.2967 30.5645 36.7597 37 H Isotropic = 30.7750 Anisotropy = 8.8556 XX= 28.6297 YX= -4.3394 ZX= 0.0592 XY= -4.2675 YY= 32.9705 ZY= 3.6105 XZ= 0.1428 YZ= 2.2862 ZZ= 30.7246 Eigenvalues: 25.4159 30.2303 36.6787 38 H Isotropic = 30.0782 Anisotropy = 9.0455 XX= 29.0919 YX= -0.0142 ZX= -2.3488 XY= 0.1274 YY= 26.7404 ZY= 2.5861 XZ= -2.8700 YZ= 2.7071 ZZ= 34.4022 Eigenvalues: 25.6671 28.4589 36.1085 39 H Isotropic = 30.2211 Anisotropy = 7.1195 XX= 28.6696 YX= -2.3083 ZX= 0.9989 XY= -3.4384 YY= 29.9504 ZY= -2.7806 XZ= 0.3353 YZ= -3.1146 ZZ= 32.0433 Eigenvalues: 26.0056 29.6902 34.9675 40 H Isotropic = 30.7591 Anisotropy = 7.8560 XX= 33.2023 YX= 1.9041 ZX= 2.3880 XY= 2.1586 YY= 28.7410 ZY= 2.1353 XZ= 2.9478 YZ= 2.4710 ZZ= 30.3340 Eigenvalues: 27.0975 29.1834 35.9965 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 -- -19.26063 -10.30263 -10.25703 -10.24493 -10.24356 Alpha occ. eigenvalues -- -10.24342 -10.24149 -10.23860 -10.23824 -10.23469 Alpha occ. eigenvalues -- -10.23056 -10.22977 -10.22675 -10.22539 -10.22492 Alpha occ. eigenvalues -- -10.22315 -1.08280 -0.87999 -0.84377 -0.81336 Alpha occ. eigenvalues -- -0.76577 -0.75693 -0.74582 -0.73494 -0.69308 Alpha occ. eigenvalues -- -0.65380 -0.63685 -0.62721 -0.61526 -0.56961 Alpha occ. eigenvalues -- -0.55609 -0.55233 -0.49679 -0.47523 -0.47071 Alpha occ. eigenvalues -- -0.45957 -0.45016 -0.44323 -0.43667 -0.42665 Alpha occ. eigenvalues -- -0.42017 -0.41810 -0.41527 -0.41229 -0.39773 Alpha occ. eigenvalues -- -0.38595 -0.38199 -0.37352 -0.36879 -0.36291 Alpha occ. eigenvalues -- -0.35393 -0.34626 -0.33990 -0.33522 -0.32805 Alpha occ. eigenvalues -- -0.32325 -0.31325 -0.30566 -0.29980 -0.25734 Alpha occ. eigenvalues -- -0.22132 Alpha virt. eigenvalues -- 0.00683 0.02358 0.09530 0.11211 0.11638 Alpha virt. eigenvalues -- 0.12256 0.13304 0.13308 0.14658 0.15417 Alpha virt. eigenvalues -- 0.16326 0.16703 0.17073 0.17644 0.17679 Alpha virt. eigenvalues -- 0.17913 0.19334 0.19410 0.20254 0.20312 Alpha virt. eigenvalues -- 0.20516 0.21041 0.22004 0.22256 0.23353 Alpha virt. eigenvalues -- 0.24718 0.25842 0.25955 0.26229 0.26785 Alpha virt. eigenvalues -- 0.27940 0.28427 0.28851 0.29542 0.29946 Alpha virt. eigenvalues -- 0.30815 0.32714 0.35744 0.37035 0.37215 Alpha virt. eigenvalues -- 0.39807 0.49819 0.51132 0.51565 0.52381 Alpha virt. eigenvalues -- 0.53265 0.53533 0.54624 0.55559 0.56090 Alpha virt. eigenvalues -- 0.56229 0.57515 0.59531 0.60465 0.61324 Alpha virt. eigenvalues -- 0.61933 0.62801 0.63192 0.63529 0.64616 Alpha virt. eigenvalues -- 0.64888 0.66114 0.66899 0.67101 0.68695 Alpha virt. eigenvalues -- 0.69274 0.70012 0.72274 0.73452 0.73658 Alpha virt. eigenvalues -- 0.76719 0.76870 0.78896 0.80107 0.81904 Alpha virt. eigenvalues -- 0.82096 0.83792 0.84458 0.85227 0.85836 Alpha virt. eigenvalues -- 0.86336 0.87466 0.87939 0.88659 0.89149 Alpha virt. eigenvalues -- 0.89483 0.90455 0.90936 0.91387 0.92126 Alpha virt. eigenvalues -- 0.92330 0.93826 0.93883 0.94597 0.95335 Alpha virt. eigenvalues -- 0.96092 0.96492 0.96830 0.97518 0.99171 Alpha virt. eigenvalues -- 0.99413 1.00078 1.01100 1.02159 1.02775 Alpha virt. eigenvalues -- 1.03377 1.05950 1.06458 1.07241 1.07935 Alpha virt. eigenvalues -- 1.08341 1.09772 1.12646 1.14016 1.17729 Alpha virt. eigenvalues -- 1.20336 1.21842 1.23809 1.24533 1.26836 Alpha virt. eigenvalues -- 1.28591 1.30840 1.32850 1.34611 1.37593 Alpha virt. eigenvalues -- 1.39232 1.40613 1.41119 1.42371 1.43271 Alpha virt. eigenvalues -- 1.45089 1.48267 1.49418 1.51579 1.54874 Alpha virt. eigenvalues -- 1.58125 1.60268 1.60839 1.61041 1.63948 Alpha virt. eigenvalues -- 1.66566 1.68030 1.69736 1.72289 1.73836 Alpha virt. eigenvalues -- 1.76058 1.78564 1.80580 1.81325 1.83020 Alpha virt. eigenvalues -- 1.84900 1.86148 1.86627 1.87404 1.88421 Alpha virt. eigenvalues -- 1.89567 1.90792 1.91227 1.91817 1.92577 Alpha virt. eigenvalues -- 1.93672 1.94258 1.94998 1.97121 1.97624 Alpha virt. eigenvalues -- 1.99630 2.01582 2.01734 2.02743 2.02868 Alpha virt. eigenvalues -- 2.03945 2.06713 2.07340 2.07927 2.08196 Alpha virt. eigenvalues -- 2.08906 2.09189 2.11176 2.12934 2.13600 Alpha virt. eigenvalues -- 2.14106 2.14282 2.14988 2.15855 2.16917 Alpha virt. eigenvalues -- 2.17843 2.18235 2.20072 2.21000 2.23261 Alpha virt. eigenvalues -- 2.23489 2.27052 2.27444 2.29407 2.30104 Alpha virt. eigenvalues -- 2.30645 2.31535 2.32587 2.34091 2.34761 Alpha virt. eigenvalues -- 2.36259 2.38030 2.38794 2.41465 2.42522 Alpha virt. eigenvalues -- 2.42835 2.43304 2.43813 2.45414 2.46169 Alpha virt. eigenvalues -- 2.48920 2.50467 2.51084 2.51802 2.54344 Alpha virt. eigenvalues -- 2.55204 2.57009 2.58741 2.59439 2.60813 Alpha virt. eigenvalues -- 2.62693 2.63482 2.65318 2.66394 2.67065 Alpha virt. eigenvalues -- 2.68296 2.71792 2.72749 2.73196 2.74340 Alpha virt. eigenvalues -- 2.75147 2.76409 2.77073 2.77650 2.78327 Alpha virt. eigenvalues -- 2.79762 2.80192 2.81827 2.83070 2.83917 Alpha virt. eigenvalues -- 2.85786 2.87514 2.87931 2.89960 2.91043 Alpha virt. eigenvalues -- 2.92166 2.92610 2.92766 2.94619 2.94724 Alpha virt. eigenvalues -- 2.95761 2.97739 2.98455 3.01332 3.05813 Alpha virt. eigenvalues -- 3.10154 3.12089 3.21576 3.23071 3.24505 Alpha virt. eigenvalues -- 3.25300 3.27262 3.29915 3.34114 3.35459 Alpha virt. eigenvalues -- 3.37124 3.38182 3.39368 3.42018 3.44423 Alpha virt. eigenvalues -- 3.45873 3.49404 3.50024 3.50132 3.50814 Alpha virt. eigenvalues -- 3.51585 3.53417 3.54832 3.55788 3.58570 Alpha virt. eigenvalues -- 3.60435 3.61475 3.87472 4.09569 4.20089 Alpha virt. eigenvalues -- 4.23149 4.33071 4.35442 4.40878 4.48987 Alpha virt. eigenvalues -- 4.49904 4.53278 4.57120 4.63899 4.66183 Alpha virt. eigenvalues -- 4.72082 4.80457 4.83061 4.92004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087556 0.463491 -0.040783 -0.043539 -0.065233 0.518212 2 C 0.463491 4.957357 0.560242 -0.043725 -0.040839 -0.018877 3 C -0.040783 0.560242 4.807324 0.540821 -0.039855 -0.030283 4 C -0.043539 -0.043725 0.540821 4.922076 0.522674 -0.030723 5 C -0.065233 -0.040839 -0.039855 0.522674 4.960022 0.544879 6 C 0.518212 -0.018877 -0.030283 -0.030723 0.544879 4.536724 7 O -0.062543 0.004922 0.000206 0.003140 -0.056474 0.271601 8 C 0.006724 -0.053514 0.354459 -0.056031 0.005573 0.000218 9 C -0.000142 0.003616 -0.056794 -0.006277 0.000424 -0.000019 10 C -0.000100 -0.003273 -0.055260 -0.005455 -0.000023 0.000031 11 C 0.000025 -0.000099 -0.008358 -0.002442 -0.000322 0.000005 12 C 0.000003 0.000018 -0.007172 -0.002367 -0.000097 0.000006 13 C 0.000000 0.000008 0.000228 -0.002062 -0.000118 0.000003 14 C 0.000000 -0.000009 0.000090 0.000104 0.000002 0.000000 15 C 0.000000 0.000001 0.000017 -0.000001 0.000000 0.000000 16 C 0.000223 -0.009721 -0.055127 0.004980 -0.000128 -0.000014 17 H 0.371948 -0.027581 0.003125 0.000533 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-0.000095 36 H 0.000000 0.000000 0.000000 0.000000 0.005203 0.000356 37 H 0.000000 0.000000 0.000000 0.000000 -0.000217 0.002196 38 H 0.005802 -0.000009 -0.000002 0.000005 -0.000131 0.000000 39 H -0.000041 0.000002 0.000002 0.000001 0.002862 0.000003 40 H -0.000253 -0.000003 0.000000 0.000000 0.000253 0.000000 31 32 33 34 35 36 1 C -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 2 C -0.000007 0.000000 0.000000 -0.000004 0.000000 -0.000001 3 C 0.000251 0.000011 -0.000013 0.000072 0.000000 -0.000013 4 C 0.001727 0.000016 -0.000002 -0.000001 0.000000 -0.000001 5 C 0.000364 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.000038 0.000080 0.000169 -0.000907 0.000000 0.000017 9 C -0.005377 -0.006658 -0.005868 -0.003750 -0.000137 -0.000022 10 C -0.000002 0.000006 0.000006 -0.000082 0.000000 0.000000 11 C -0.000006 -0.000002 0.000000 -0.000001 0.000000 0.000000 12 C -0.031677 -0.035653 -0.037535 -0.040969 0.004282 -0.004771 13 C 0.382728 0.384097 -0.008509 0.005756 0.000084 -0.000422 14 C 0.005220 -0.005716 0.386182 0.391687 -0.029049 -0.037540 15 C 0.000062 -0.000212 -0.039829 -0.039222 0.384981 0.389743 16 C 0.000007 -0.000011 -0.000003 0.001722 0.000004 -0.000009 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 19 H 0.001874 -0.000004 0.000000 -0.000001 0.000000 0.000000 20 H 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000002 0.001384 0.003952 0.000944 -0.000013 0.000017 23 H 0.001827 0.001432 0.000166 0.000025 0.000003 -0.000002 24 H -0.000001 0.000000 0.000000 -0.000011 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 28 H -0.000004 0.000003 0.000000 0.000000 0.000000 0.000000 29 H -0.003920 0.005666 0.006051 -0.003226 0.000021 0.005203 30 H -0.028634 -0.031361 -0.000072 0.000005 -0.000095 0.000356 31 H 0.577963 -0.030729 -0.000014 -0.000185 0.000001 -0.000025 32 H -0.030729 0.585738 0.005563 -0.000020 -0.000019 0.000059 33 H -0.000014 0.005563 0.605835 -0.035810 -0.002586 0.005223 34 H -0.000185 -0.000020 -0.035810 0.599712 -0.004149 -0.004243 35 H 0.000001 -0.000019 -0.002586 -0.004149 0.577210 -0.029982 36 H -0.000025 0.000059 0.005223 -0.004243 -0.029982 0.577692 37 H -0.000135 0.000224 -0.004909 0.005034 -0.030068 -0.031852 38 H 0.000000 0.000000 -0.000004 0.000060 0.000000 -0.000002 39 H -0.000002 0.000002 0.000076 0.000340 -0.000012 0.000285 40 H 0.000000 0.000001 0.000069 0.002140 -0.000002 0.000002 37 38 39 40 1 C 0.000000 0.000220 -0.000141 -0.000006 2 C 0.000000 0.000952 0.000524 0.000364 3 C 0.000000 -0.008856 -0.003021 0.005260 4 C 0.000000 -0.000259 0.000110 -0.000096 5 C 0.000000 0.000005 -0.000012 0.000002 6 C 0.000000 -0.000006 -0.000003 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 8 C -0.000006 -0.024877 -0.028618 -0.030347 9 C 0.000021 0.005908 -0.005940 -0.006481 10 C 0.000000 -0.007840 0.005430 -0.005027 11 C 0.000000 0.000072 -0.000166 -0.000029 12 C -0.004739 -0.000011 0.002639 -0.001034 13 C 0.001741 0.000000 -0.000028 -0.000013 14 C -0.034717 0.000146 -0.002196 -0.000837 15 C 0.390734 -0.000002 0.000239 0.000017 16 C 0.000001 0.378335 0.381545 0.380806 17 H 0.000000 0.000005 0.000000 0.000000 18 H 0.000000 0.000825 0.000578 -0.000075 19 H 0.000000 0.000000 0.000004 -0.000005 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.000002 -0.000026 0.004475 23 H 0.000004 -0.000170 -0.000082 0.000025 24 H 0.000000 -0.000202 0.000030 0.003790 25 H 0.000000 0.005802 -0.000041 -0.000253 26 H 0.000000 -0.000009 0.000002 -0.000003 27 H 0.000000 -0.000002 0.000002 0.000000 28 H 0.000000 0.000005 0.000001 0.000000 29 H -0.000217 -0.000131 0.002862 0.000253 30 H 0.002196 0.000000 0.000003 0.000000 31 H -0.000135 0.000000 -0.000002 0.000000 32 H 0.000224 0.000000 0.000002 0.000001 33 H -0.004909 -0.000004 0.000076 0.000069 34 H 0.005034 0.000060 0.000340 0.002140 35 H -0.030068 0.000000 -0.000012 -0.000002 36 H -0.031852 -0.000002 0.000285 0.000002 37 H 0.574706 0.000000 -0.000007 0.000000 38 H 0.000000 0.580340 -0.031608 -0.029055 39 H -0.000007 -0.031608 0.569962 -0.028902 40 H 0.000000 -0.029055 -0.028902 0.575233 Mulliken atomic charges: 1 1 C -0.204204 2 C -0.179412 3 C 0.109594 4 C -0.163233 5 C -0.176851 6 C 0.312960 7 O -0.605539 8 C -0.074663 9 C -0.229882 10 C -0.212882 11 C -0.409904 12 C -0.090854 13 C -0.401794 14 C -0.240566 15 C -0.405348 16 C -0.393094 17 H 0.149323 18 H 0.137594 19 H 0.131390 20 H 0.149592 21 H 0.371410 22 H 0.120581 23 H 0.118188 24 H 0.124400 25 H 0.124570 26 H 0.131132 27 H 0.137100 28 H 0.131177 29 H 0.122149 30 H 0.127234 31 H 0.128731 32 H 0.126100 33 H 0.121863 34 H 0.125079 35 H 0.129526 36 H 0.130285 37 H 0.131988 38 H 0.130363 39 H 0.136170 40 H 0.129729 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.054881 2 C -0.041818 3 C 0.109594 4 C -0.031843 5 C -0.027259 6 C 0.312960 7 O -0.234129 8 C -0.074663 9 C 0.008886 10 C 0.036088 11 C -0.010496 12 C 0.031295 13 C -0.019728 14 C 0.006376 15 C -0.013549 16 C 0.003168 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): = 4416.4821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3320 Y= 0.2414 Z= 1.8484 Tot= 1.8934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.0302 YY= -100.7106 ZZ= -94.4793 XY= 4.1888 XZ= -9.0779 YZ= -2.6520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3765 YY= -4.3039 ZZ= 1.9274 XY= 4.1888 XZ= -9.0779 YZ= -2.6520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.4353 YYY= -2.4576 ZZZ= 3.5576 XYY= -6.8572 XXY= -20.4738 XXZ= 44.0243 XZZ= -19.9123 YZZ= -5.6179 YYZ= 7.2040 XYZ= 15.9073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3231.2738 YYYY= -1569.5806 ZZZZ= -830.3824 XXXY= 157.9895 XXXZ= -211.8746 YYYX= 41.7951 YYYZ= -9.4191 ZZZX= -12.1188 ZZZY= 1.6366 XXYY= -817.2185 XXZZ= -671.3564 YYZZ= -405.3508 XXYZ= -80.4191 YYXZ= -34.6869 ZZXY= 32.6058 N-N= 1.152608188248D+03 E-N=-3.837930059516D+03 KE= 6.550525477100D+02 1\1\GINC-CH-135-45\SP\RmPW1PW91\6-31G(d,p)\C15H24O1\CONDOR_JOB\02-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.,1.3917,0.\C ,0,1.1833,2.1363,0.\C,0,2.3793,1.4023,-0.001\C,0,2.4004,0.0149,-0.0002 \C,0,1.2037,-0.6991,0.0005\O,0,1.2745,-2.0563,0.0052\C,0,1.1772,3.6686 ,-0.0537\C,0,2.3249,4.2684,0.7926\C,0,1.3184,4.1417,-1.5281\C,0,2.5903 ,3.7654,-2.2781\C,0,2.3038,3.9526,2.3066\C,0,3.6946,3.54,2.7914\C,0,1. 7621,5.1387,3.1205\C,0,1.4788,4.833,4.5875\C,0,-0.1604,4.2343,0.4462\H ,0,-0.9439,-0.5394,0.0039\H,0,-0.9592,1.895,0.0031\H,0,3.3306,1.9212,- 0.0003\H,0,3.3371,-0.5305,0.0031\H,0,0.3826,-2.4159,0.0075\H,0,2.3059, 5.3568,0.6481\H,0,3.2821,3.9449,0.3739\H,0,1.2126,5.2344,-1.5329\H,0,0 .4563,3.7507,-2.0815\H,0,2.5485,4.1522,-3.2999\H,0,2.717,2.6822,-2.341 6\H,0,3.4864,4.1842,-1.8125\H,0,1.633,3.0976,2.4674\H,0,3.7037,3.2949, 3.8563\H,0,4.0508,2.6582,2.2522\H,0,4.4179,4.347,2.629\H,0,2.4795,5.96 72,3.0485\H,0,0.8406,5.5017,2.6544\H,0,1.0435,5.7003,5.0912\H,0,0.7714 ,4.0036,4.6871\H,0,2.3846,4.5613,5.1351\H,0,-0.9838,3.9759,-0.2255\H,0 ,-0.4154,3.8721,1.4453\H,0,-0.1113,5.3261,0.4807\\Version=EM64L-G03Rev E.01\State=1-A\HF=-661.1741056\RMSD=4.972e-09\Thermal=0.\Dipole=-0.742 0857,0.0023672,-0.0648782\PG=C01 [X(C15H24O1)]\\@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 59 minutes 45.9 seconds. File lengths (MBytes): RWF= 175 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 2 18:57:24 2009.