Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/56176/Gau-27805.inp -scrdir=/home/scan-user-1/run/56176/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 27806. 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 27-Feb-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.769359.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; ----------- IsomerF_nmr ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.09181 1.15104 0.00925 C -2.36714 -0.22302 -0.57066 C -1.55889 -1.4768 -0.18756 C -0.05571 -1.30328 -0.46015 C 0.75438 -0.33119 0.4068 C 0.58606 1.17536 0.11133 C -0.76964 1.84804 0.23039 C 2.22828 -0.48168 0.05647 C 2.48838 0.35715 -1.18783 C 1.30554 1.34824 -1.24355 C -2.0513 -2.60201 -1.11452 C -1.82383 -1.93738 1.25136 C -1.64485 1.49266 1.40788 C -0.72722 3.31768 -0.14573 O 3.15554 -0.31756 1.13928 C 3.06554 -1.59236 0.4978 H -2.84574 1.84511 -0.36116 H -3.42334 -0.44768 -0.36919 H -2.29716 -0.11982 -1.66223 H 0.06573 -1.03515 -1.51726 H 0.41015 -2.29143 -0.35275 H 0.6137 -0.56044 1.46701 H 1.22362 1.67582 0.85689 H 3.45409 0.8576 -1.08724 H 2.53694 -0.26961 -2.08237 H 0.62824 1.10621 -2.06854 H 1.6376 2.37665 -1.39804 H -1.54384 -3.54477 -0.88832 H -3.12708 -2.76461 -0.9963 H -1.86193 -2.36232 -2.16562 H -1.47681 -1.23373 2.00751 H -2.89592 -2.08735 1.41221 H -1.3234 -2.89285 1.4398 H -2.15966 2.29506 1.92831 H -1.30472 0.69994 2.06177 H 0.05725 3.84274 0.41065 H -0.53089 3.45926 -1.21277 H -1.67823 3.80627 0.0825 H 2.6348 -2.38856 1.10329 H 3.93555 -1.88057 -0.09003 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091813 1.151043 0.009253 2 6 0 -2.367136 -0.223017 -0.570655 3 6 0 -1.558887 -1.476802 -0.187562 4 6 0 -0.055707 -1.303282 -0.460145 5 6 0 0.754384 -0.331194 0.406799 6 6 0 0.586059 1.175364 0.111326 7 6 0 -0.769643 1.848035 0.230386 8 6 0 2.228279 -0.481684 0.056468 9 6 0 2.488381 0.357150 -1.187834 10 6 0 1.305535 1.348238 -1.243554 11 6 0 -2.051304 -2.602011 -1.114517 12 6 0 -1.823832 -1.937376 1.251364 13 6 0 -1.644853 1.492658 1.407882 14 6 0 -0.727220 3.317685 -0.145728 15 8 0 3.155544 -0.317560 1.139277 16 6 0 3.065540 -1.592357 0.497799 17 1 0 -2.845739 1.845114 -0.361156 18 1 0 -3.423336 -0.447677 -0.369187 19 1 0 -2.297156 -0.119821 -1.662234 20 1 0 0.065730 -1.035153 -1.517263 21 1 0 0.410152 -2.291429 -0.352747 22 1 0 0.613704 -0.560435 1.467013 23 1 0 1.223617 1.675815 0.856892 24 1 0 3.454088 0.857603 -1.087244 25 1 0 2.536937 -0.269608 -2.082373 26 1 0 0.628237 1.106214 -2.068544 27 1 0 1.637595 2.376648 -1.398041 28 1 0 -1.543835 -3.544773 -0.888320 29 1 0 -3.127082 -2.764611 -0.996298 30 1 0 -1.861934 -2.362318 -2.165619 31 1 0 -1.476806 -1.233726 2.007505 32 1 0 -2.895920 -2.087347 1.412210 33 1 0 -1.323400 -2.892851 1.439797 34 1 0 -2.159660 2.295056 1.928305 35 1 0 -1.304720 0.699940 2.061771 36 1 0 0.057252 3.842741 0.410651 37 1 0 -0.530890 3.459256 -1.212773 38 1 0 -1.678232 3.806268 0.082496 39 1 0 2.634799 -2.388563 1.103293 40 1 0 3.935547 -1.880566 -0.090031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516620 0.000000 3 C 2.688553 1.540131 0.000000 4 C 3.223317 2.553799 1.537518 0.000000 5 C 3.233559 3.272767 2.648944 1.533882 0.000000 6 C 2.679927 3.337953 3.424049 2.623381 1.544459 7 C 1.510904 2.735490 3.442692 3.304139 2.665111 8 C 4.618574 4.645216 3.923320 2.481633 1.522414 9 C 4.800152 4.928849 4.554591 3.123932 2.454265 10 C 3.626346 4.050944 4.159433 3.081764 2.418248 11 C 3.917897 2.460721 1.538771 2.469273 3.917001 12 C 3.339609 2.560070 1.533894 2.541182 3.152825 13 C 1.507527 2.716586 3.372021 3.719165 3.175680 14 C 2.565243 3.925106 4.866264 4.680077 3.976777 15 O 5.564935 5.782110 5.032912 3.720475 2.510434 16 C 5.862014 5.703565 4.676366 3.277713 2.634436 17 H 1.089652 2.133100 3.566686 4.207906 4.276325 18 H 2.114728 1.098463 2.137348 3.475810 4.250773 19 H 2.109770 1.098677 2.135672 2.805297 3.692895 20 H 3.429970 2.733947 2.145353 1.097332 2.161439 21 H 4.271005 3.469746 2.137292 1.097722 2.130241 22 H 3.517676 3.626479 2.880538 2.171145 1.093799 23 H 3.462074 4.305457 4.332690 3.499468 2.109703 24 H 5.660868 5.943169 5.602570 4.169093 3.306630 25 H 5.274322 5.131997 4.671552 3.228298 3.062232 26 H 3.423145 3.603163 3.872154 2.976642 2.865201 27 H 4.170260 4.845688 5.150906 4.157981 3.371931 28 H 4.812131 3.436975 2.183528 2.724361 4.157672 29 H 4.173160 2.686706 2.184432 3.443296 4.791240 30 H 4.138432 2.715833 2.188307 2.700492 4.193795 31 H 3.171493 2.908802 2.210010 2.848448 2.890507 32 H 3.619675 2.772561 2.172485 3.491029 4.173685 33 H 4.357751 3.501331 2.170011 2.782724 3.456350 34 H 2.235202 3.553666 4.366318 4.804097 4.207591 35 H 2.244068 2.985003 3.140431 3.454416 2.835856 36 H 3.467685 4.834357 5.591717 5.220402 4.231754 37 H 3.042643 4.164523 5.145144 4.844999 4.317691 38 H 2.688240 4.139605 5.291314 5.388372 4.810549 39 H 6.005547 5.701846 4.481586 3.295602 2.872948 40 H 6.747561 6.534698 5.510113 4.049735 3.573121 6 7 8 9 10 6 C 0.000000 7 C 1.518087 0.000000 8 C 2.333603 3.800707 0.000000 9 C 2.444610 3.853415 1.523018 0.000000 10 C 1.543772 2.593966 2.426959 1.544178 0.000000 11 C 4.767278 4.822274 4.917502 5.419479 5.185507 12 C 4.098343 4.059932 4.468380 5.459828 5.178109 13 C 2.599750 1.509564 4.552527 5.011062 3.969353 14 C 2.525929 1.517608 4.817786 4.493422 3.035793 15 O 3.144481 4.574164 1.435003 2.513123 3.446056 16 C 3.735969 5.159112 1.459237 2.641032 3.844090 17 H 3.528320 2.158728 5.597683 5.599131 4.273007 18 H 4.352057 3.559757 5.667724 6.022153 5.133425 19 H 3.624355 3.128540 4.854322 4.832589 3.912783 20 H 2.794536 3.473456 2.731222 2.813586 2.700479 21 H 3.502137 4.343630 2.597734 3.468628 3.852587 22 H 2.202646 3.040333 2.145388 3.377068 3.386567 23 H 1.101272 2.096486 2.510941 2.742154 2.127414 24 H 3.124601 4.533984 2.145781 1.092319 2.209397 25 H 3.272031 4.557054 2.171379 1.093336 2.199408 26 H 2.181374 2.790958 3.097940 2.190179 1.094494 27 H 2.197043 2.953981 3.261068 2.201453 1.091676 28 H 5.274034 5.561767 4.950150 5.619028 5.673329 29 H 5.526088 5.323418 5.916077 6.427714 6.051839 30 H 4.867478 4.965985 5.020388 5.222721 4.965007 31 H 3.695216 3.627049 4.254382 5.335146 4.997734 32 H 4.945883 4.626553 5.538376 6.459605 6.042231 33 H 4.686282 4.923954 4.510183 5.656556 5.665554 34 H 3.477657 2.239398 5.519789 5.922000 4.792153 35 H 2.757772 2.226747 4.230787 5.006501 4.261325 36 H 2.735714 2.166819 4.851748 4.540362 3.243016 37 H 2.866527 2.176176 4.975439 4.328935 2.798178 38 H 3.471239 2.163812 5.800693 5.556151 4.086953 39 H 4.228819 5.504630 2.212982 3.579056 4.608505 40 H 4.538538 6.011983 2.212035 2.882158 4.321198 11 12 13 14 15 11 C 0.000000 12 C 2.467970 0.000000 13 C 4.826387 3.438265 0.000000 14 C 6.142846 5.547079 2.566413 0.000000 15 O 6.116336 5.237419 5.137397 5.471938 0.000000 16 C 5.459034 4.959119 5.703803 6.237601 1.429931 17 H 4.579913 4.236950 2.166991 2.589015 6.553156 18 H 2.660666 2.720993 3.175827 4.636478 6.750856 19 H 2.553763 3.466496 3.528626 4.071970 6.133474 20 H 2.664410 3.471274 4.227576 4.632178 4.137523 21 H 2.595288 2.772943 4.652115 5.727009 3.695872 22 H 4.234926 2.807856 3.052829 4.408948 2.574364 23 H 5.736842 4.743174 2.926646 2.739845 2.790274 24 H 6.502231 6.413847 5.712105 4.941841 2.535258 25 H 5.237252 5.736860 5.724930 5.222450 3.280854 26 H 4.673440 5.128145 4.171548 3.228791 4.324873 27 H 6.202855 6.132832 4.407846 2.836580 4.000114 28 H 1.094299 2.690794 5.537008 6.950657 6.050638 29 H 1.094401 2.726676 5.108955 6.593719 7.072491 30 H 1.094591 3.443516 5.260976 6.134327 6.346531 31 H 3.456772 1.089633 2.796597 5.090544 4.801234 32 H 2.713412 1.094411 3.792311 6.028665 6.310852 33 H 2.671882 1.094930 4.397390 6.437397 5.175266 34 H 5.766435 4.299362 1.086144 2.720159 5.974924 35 H 4.642098 2.807432 1.082434 3.472628 4.666932 36 H 6.950322 6.136369 3.068309 1.095736 5.238169 37 H 6.249822 6.071845 3.460672 1.094154 5.778086 38 H 6.529783 5.863182 2.666562 1.093263 6.441128 39 H 5.188815 4.483847 5.785505 6.739769 2.135772 40 H 6.116571 5.913799 6.690534 6.983288 2.136022 16 17 18 19 20 16 C 0.000000 17 H 6.891823 0.000000 18 H 6.645861 2.364439 0.000000 19 H 5.965955 2.419652 1.745778 0.000000 20 H 3.656475 4.255487 3.719783 2.538125 0.000000 21 H 2.874581 5.264208 4.253860 3.709468 1.747270 22 H 2.831208 4.593105 4.436444 4.296444 3.071081 23 H 3.768631 4.251113 5.254204 4.686806 3.785058 24 H 2.943745 6.417959 7.036926 5.861977 3.904921 25 H 2.947265 6.033891 6.204157 4.854627 2.648070 26 H 4.450713 3.940768 4.660218 3.197839 2.281617 27 H 4.624526 4.632272 5.886287 4.667378 3.758372 28 H 5.194188 5.569896 3.659785 3.591202 3.047041 29 H 6.477274 4.661773 2.418516 2.850818 3.668307 30 H 5.653904 4.682568 3.054668 2.339147 2.428502 31 H 4.800077 4.118712 3.171044 3.921829 3.852640 32 H 6.051460 4.314116 2.477915 3.698903 4.296545 33 H 4.673483 5.292378 3.696083 4.273230 3.758314 34 H 6.667911 2.432033 3.794461 4.329262 5.283426 35 H 5.176853 3.091397 3.422735 3.940197 4.206919 36 H 6.212703 3.607431 5.579456 5.053908 5.245071 37 H 6.432663 2.947750 4.933762 4.016404 4.544049 38 H 7.198681 2.325086 4.620114 4.340659 5.388876 39 H 1.089084 7.078483 6.529643 6.092578 3.911413 40 H 1.088816 7.742095 7.502284 6.664730 4.210368 21 22 23 24 25 21 H 0.000000 22 H 2.519782 0.000000 23 H 4.226580 2.396885 0.000000 24 H 4.440882 4.074658 3.069876 0.000000 25 H 3.406256 4.047412 3.761484 1.761264 0.000000 26 H 3.812545 3.908720 3.039260 3.001698 2.352916 27 H 4.938643 4.228870 2.397346 2.388250 2.877464 28 H 2.382388 4.371366 6.161095 6.663311 5.367045 29 H 3.626304 4.991971 6.486931 7.512690 6.283766 30 H 2.907560 4.750956 5.912928 6.308001 4.872005 31 H 3.201583 2.261788 4.132992 6.185858 5.810917 32 H 3.753243 3.827783 5.607170 7.432537 6.710605 33 H 2.565175 3.032042 5.263058 6.578467 5.847161 34 H 5.730879 4.007264 3.602492 6.532532 6.687381 35 H 4.209391 2.371209 2.965898 5.708538 5.733435 36 H 6.191555 4.562181 2.501021 4.763742 5.410677 37 H 5.890296 4.964803 3.246917 4.760715 4.906342 38 H 6.460085 5.122300 3.682288 6.033542 6.250366 39 H 2.660553 2.749394 4.309445 4.000910 3.827273 40 H 3.558966 3.898945 4.571550 2.953609 2.919028 26 27 28 29 30 26 H 0.000000 27 H 1.755671 0.000000 28 H 5.267115 6.741256 0.000000 29 H 5.498674 7.021117 1.768328 0.000000 30 H 4.270959 5.940848 1.769429 1.769110 0.000000 31 H 5.149825 5.859355 3.705568 3.753645 4.340162 32 H 5.893570 6.955395 3.040504 2.512575 3.734380 33 H 5.666557 6.677457 2.427699 3.033854 3.683817 34 H 5.016026 5.048800 6.512774 5.923634 6.208058 35 H 4.578306 4.841370 5.174727 4.967485 5.249642 36 H 3.736444 2.813944 7.669822 7.468373 6.987360 37 H 2.759117 2.430780 7.084331 6.747118 6.047340 38 H 4.151754 3.902629 7.416087 6.814647 6.568045 39 H 5.128383 5.473420 4.771198 6.144019 5.559414 40 H 4.875825 5.011521 5.781909 7.175206 6.176644 31 32 33 34 35 31 H 0.000000 32 H 1.759810 0.000000 33 H 1.760262 1.767036 0.000000 34 H 3.595117 4.473689 5.277533 0.000000 35 H 1.942067 3.274571 3.646279 1.814698 0.000000 36 H 5.538393 6.700022 6.952233 3.100532 3.802415 37 H 5.769664 6.576375 6.929175 3.724866 4.351468 38 H 5.398868 6.163246 6.844441 2.433628 3.702204 39 H 4.365380 5.547523 4.004358 6.753056 5.096797 40 H 5.840516 6.997744 5.569705 7.659050 6.224923 36 37 38 39 40 36 H 0.000000 37 H 1.768750 0.000000 38 H 1.766613 1.764804 0.000000 39 H 6.778838 7.041501 7.617099 0.000000 40 H 6.931674 7.051476 7.992769 1.836853 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 -2.091813 1.151043 0.009253 2 6 0 -2.367136 -0.223017 -0.570655 3 6 0 -1.558887 -1.476802 -0.187562 4 6 0 -0.055707 -1.303282 -0.460145 5 6 0 0.754384 -0.331194 0.406799 6 6 0 0.586059 1.175364 0.111326 7 6 0 -0.769643 1.848035 0.230386 8 6 0 2.228279 -0.481684 0.056468 9 6 0 2.488381 0.357150 -1.187834 10 6 0 1.305535 1.348238 -1.243554 11 6 0 -2.051304 -2.602011 -1.114517 12 6 0 -1.823832 -1.937376 1.251364 13 6 0 -1.644853 1.492658 1.407882 14 6 0 -0.727220 3.317685 -0.145728 15 8 0 3.155544 -0.317560 1.139277 16 6 0 3.065540 -1.592357 0.497799 17 1 0 -2.845739 1.845114 -0.361156 18 1 0 -3.423336 -0.447677 -0.369187 19 1 0 -2.297156 -0.119821 -1.662234 20 1 0 0.065730 -1.035153 -1.517263 21 1 0 0.410152 -2.291429 -0.352747 22 1 0 0.613704 -0.560435 1.467013 23 1 0 1.223617 1.675815 0.856892 24 1 0 3.454088 0.857603 -1.087244 25 1 0 2.536937 -0.269608 -2.082373 26 1 0 0.628237 1.106214 -2.068544 27 1 0 1.637595 2.376648 -1.398041 28 1 0 -1.543835 -3.544773 -0.888320 29 1 0 -3.127082 -2.764611 -0.996298 30 1 0 -1.861934 -2.362318 -2.165619 31 1 0 -1.476806 -1.233726 2.007505 32 1 0 -2.895920 -2.087347 1.412210 33 1 0 -1.323400 -2.892851 1.439797 34 1 0 -2.159660 2.295056 1.928305 35 1 0 -1.304720 0.699940 2.061771 36 1 0 0.057252 3.842741 0.410651 37 1 0 -0.530890 3.459256 -1.212773 38 1 0 -1.678232 3.806268 0.082496 39 1 0 2.634799 -2.388563 1.103293 40 1 0 3.935547 -1.880566 -0.090031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6691568 0.5032979 0.3572278 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 1230.8738616730 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 = 0.00850 SCF Done: E(RmPW1PW91) = -661.108086310 A.U. after 11 cycles Convg = 0.9134D-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= 2357. 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= 3.04D+01 6.67D-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= 3.46D-02 2.68D-02. 3 vectors produced by pass 2 Test12= 6.08D-13 3.33D-08 XBig12= 7.59D-05 2.01D-03. 3 vectors produced by pass 3 Test12= 6.08D-13 3.33D-08 XBig12= 2.90D-07 1.13D-04. 3 vectors produced by pass 4 Test12= 6.08D-13 3.33D-08 XBig12= 6.91D-10 4.27D-06. 3 vectors produced by pass 5 Test12= 6.08D-13 3.33D-08 XBig12= 2.58D-12 3.19D-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 = 169.2710 Anisotropy = 54.1488 XX= 164.8193 YX= -14.1768 ZX= -6.1588 XY= -8.5873 YY= 201.7892 ZY= -1.2059 XZ= -14.0507 YZ= -14.2253 ZZ= 141.2044 Eigenvalues: 135.5269 166.9158 205.3702 2 C Isotropic = 156.8946 Anisotropy = 32.4431 XX= 155.7069 YX= -13.3836 ZX= 3.0310 XY= -11.5364 YY= 170.7932 ZY= -1.5533 XZ= 4.5819 YZ= -5.4610 ZZ= 144.1838 Eigenvalues: 143.0366 149.1240 178.5233 3 C Isotropic = 161.8378 Anisotropy = 6.1612 XX= 164.4439 YX= -0.1229 ZX= 2.9428 XY= 0.6520 YY= 165.6313 ZY= 2.4526 XZ= 0.8425 YZ= -0.1722 ZZ= 155.4382 Eigenvalues: 154.9502 164.6180 165.9453 4 C Isotropic = 155.2619 Anisotropy = 39.7153 XX= 181.2073 YX= 5.9287 ZX= -1.4070 XY= 1.7804 YY= 150.4770 ZY= 5.6642 XZ= 2.8825 YZ= 8.4644 ZZ= 134.1015 Eigenvalues: 131.4665 152.5805 181.7388 5 C Isotropic = 150.4244 Anisotropy = 25.4452 XX= 164.4951 YX= -1.3547 ZX= -9.6727 XY= -7.4196 YY= 141.9794 ZY= -9.1294 XZ= -5.7227 YZ= -1.6534 ZZ= 144.7986 Eigenvalues: 135.4444 148.4408 167.3878 6 C Isotropic = 147.1853 Anisotropy = 37.9300 XX= 155.6617 YX= -14.2966 ZX= -10.9423 XY= -18.1734 YY= 155.3116 ZY= -5.4711 XZ= -13.8577 YZ= -4.5531 ZZ= 130.5826 Eigenvalues: 121.5165 147.5674 172.4720 7 C Isotropic = 172.9051 Anisotropy = 55.1676 XX= 166.3905 YX= -22.6104 ZX= 4.8819 XY= -27.8282 YY= 194.9559 ZY= 2.6153 XZ= 9.7009 YZ= 3.1395 ZZ= 157.3691 Eigenvalues: 146.2701 162.7618 209.6836 8 C Isotropic = 126.7883 Anisotropy = 71.4636 XX= 148.3455 YX= 19.7639 ZX= -25.4105 XY= 31.1999 YY= 101.4257 ZY= 4.3935 XZ= -29.9845 YZ= -2.9729 ZZ= 130.5938 Eigenvalues: 86.3580 119.5762 174.4307 9 C Isotropic = 165.5242 Anisotropy = 33.5023 XX= 167.5667 YX= -6.0085 ZX= -5.6442 XY= -6.7629 YY= 161.3891 ZY= -23.3744 XZ= -6.6126 YZ= -22.9027 ZZ= 167.6169 Eigenvalues: 138.4692 170.2444 187.8591 10 C Isotropic = 168.2344 Anisotropy = 32.3793 XX= 176.2352 YX= -14.2219 ZX= -14.6815 XY= -13.0438 YY= 158.0805 ZY= -2.7737 XZ= -13.7804 YZ= -7.7059 ZZ= 170.3876 Eigenvalues: 145.1031 169.7796 189.8206 11 C Isotropic = 159.4166 Anisotropy = 52.6344 XX= 144.9035 YX= 11.8896 ZX= 11.7282 XY= 10.6578 YY= 172.8467 ZY= 22.0498 XZ= 12.1347 YZ= 21.2964 ZZ= 160.4995 Eigenvalues: 138.4360 145.3076 194.5062 12 C Isotropic = 170.2977 Anisotropy = 31.8208 XX= 162.5875 YX= -1.7608 ZX= -6.7087 XY= -1.3419 YY= 164.1302 ZY= -15.3326 XZ= -5.9103 YZ= -10.8542 ZZ= 184.1754 Eigenvalues: 155.0894 164.2921 191.5115 13 C Isotropic = 178.8073 Anisotropy = 44.0255 XX= 179.9274 YX= -9.4832 ZX= -11.0875 XY= -13.4565 YY= 203.4672 ZY= -7.3364 XZ= -3.1239 YZ= -0.9794 ZZ= 153.0272 Eigenvalues: 150.3392 177.9250 208.1576 14 C Isotropic = 168.3954 Anisotropy = 41.4558 XX= 164.0264 YX= -1.0892 ZX= -3.4501 XY= 1.0695 YY= 194.4742 ZY= -9.3102 XZ= -3.9981 YZ= -8.1538 ZZ= 146.6857 Eigenvalues: 144.4522 164.7014 196.0326 15 O Isotropic = 278.1994 Anisotropy = 148.9434 XX= 350.0393 YX= -20.5826 ZX= -37.2442 XY= -53.7954 YY= 213.6284 ZY= -130.7527 XZ= -61.0812 YZ= -94.1545 ZZ= 270.9307 Eigenvalues: 111.3224 345.7810 377.4950 16 C Isotropic = 147.9279 Anisotropy = 34.4623 XX= 150.6145 YX= 22.0131 ZX= -13.9136 XY= 23.5160 YY= 133.8138 ZY= 8.8072 XZ= -13.9640 YZ= 12.9321 ZZ= 159.3555 Eigenvalues: 111.8786 161.0024 170.9028 17 H Isotropic = 30.9418 Anisotropy = 13.4306 XX= 33.4214 YX= -3.1110 ZX= 5.3733 XY= -6.6218 YY= 34.3029 ZY= -2.8681 XZ= 4.5050 YZ= 1.0557 ZZ= 25.1011 Eigenvalues: 22.6504 30.2795 39.8956 18 H Isotropic = 29.9345 Anisotropy = 8.1481 XX= 35.1708 YX= 0.6163 ZX= 0.4580 XY= 0.7906 YY= 30.2171 ZY= 1.0403 XZ= 1.3208 YZ= 1.0772 ZZ= 24.4155 Eigenvalues: 24.1762 30.2608 35.3666 19 H Isotropic = 29.7664 Anisotropy = 5.7945 XX= 26.2488 YX= 0.2065 ZX= 3.2484 XY= 0.7223 YY= 30.6159 ZY= 0.6198 XZ= 2.5373 YZ= -0.1301 ZZ= 32.4344 Eigenvalues: 25.0855 30.5843 33.6294 20 H Isotropic = 30.0379 Anisotropy = 5.0625 XX= 30.5688 YX= 3.5319 ZX= -1.5949 XY= 3.5933 YY= 28.8722 ZY= 2.2254 XZ= -0.4064 YZ= 1.1459 ZZ= 30.6727 Eigenvalues: 25.3481 31.3527 33.4129 21 H Isotropic = 30.6224 Anisotropy = 6.3619 XX= 34.1227 YX= -1.0081 ZX= 1.3169 XY= -0.5709 YY= 33.9687 ZY= 1.3104 XZ= 0.4123 YZ= 2.0035 ZZ= 23.7758 Eigenvalues: 23.4236 33.5800 34.8636 22 H Isotropic = 30.3289 Anisotropy = 4.7029 XX= 31.5195 YX= 0.2113 ZX= -0.1496 XY= 0.6459 YY= 27.4151 ZY= -2.8223 XZ= -1.5192 YZ= -1.8206 ZZ= 32.0520 Eigenvalues: 26.4515 31.0710 33.4641 23 H Isotropic = 29.0300 Anisotropy = 5.1130 XX= 30.1777 YX= 0.5016 ZX= 2.8534 XY= -1.5204 YY= 28.8455 ZY= 3.0818 XZ= 1.4730 YZ= 3.5526 ZZ= 28.0669 Eigenvalues: 24.4330 30.2185 32.4387 24 H Isotropic = 30.3786 Anisotropy = 11.1735 XX= 36.1999 YX= 3.6172 ZX= -1.9745 XY= 2.1945 YY= 28.2114 ZY= -2.4000 XZ= -1.9175 YZ= -3.1210 ZZ= 26.7246 Eigenvalues: 24.6039 28.7044 37.8276 25 H Isotropic = 29.4644 Anisotropy = 9.8233 XX= 27.4604 YX= -2.0012 ZX= -3.6408 XY= -2.3281 YY= 27.3567 ZY= 2.3928 XZ= -2.5842 YZ= 2.5365 ZZ= 33.5760 Eigenvalues: 25.2081 27.1718 36.0132 26 H Isotropic = 29.8632 Anisotropy = 6.4814 XX= 29.4929 YX= -0.3149 ZX= 1.6702 XY= -0.6513 YY= 26.8013 ZY= -0.2552 XZ= 2.2543 YZ= -0.7526 ZZ= 33.2954 Eigenvalues: 26.7122 28.6932 34.1841 27 H Isotropic = 29.6541 Anisotropy = 9.1397 XX= 29.0233 YX= 1.0301 ZX= -3.2140 XY= 0.8932 YY= 34.0609 ZY= -2.8793 XZ= -2.7800 YZ= -3.5342 ZZ= 25.8781 Eigenvalues: 23.5443 29.6708 35.7472 28 H Isotropic = 31.0336 Anisotropy = 9.6769 XX= 28.1829 YX= 0.1403 ZX= 0.4979 XY= -1.0700 YY= 37.1387 ZY= 1.2078 XZ= 0.2406 YZ= 2.3674 ZZ= 27.7792 Eigenvalues: 27.2348 28.3811 37.4848 29 H Isotropic = 30.7704 Anisotropy = 10.0457 XX= 34.0500 YX= 3.5237 ZX= 1.1482 XY= 4.9107 YY= 30.4848 ZY= 1.5545 XZ= 2.4837 YZ= 1.8432 ZZ= 27.7764 Eigenvalues: 26.9415 27.9021 37.4675 30 H Isotropic = 30.8849 Anisotropy = 8.6846 XX= 27.9346 YX= 1.1762 ZX= 1.4222 XY= 1.2848 YY= 29.2007 ZY= 3.6126 XZ= 0.5145 YZ= 1.6468 ZZ= 35.5193 Eigenvalues: 27.1322 28.8479 36.6746 31 H Isotropic = 30.1206 Anisotropy = 5.4708 XX= 26.0065 YX= 2.0588 ZX= -0.3985 XY= 2.3008 YY= 31.0182 ZY= -0.0213 XZ= 0.3911 YZ= 1.9424 ZZ= 33.3370 Eigenvalues: 25.1767 31.4172 33.7678 32 H Isotropic = 30.9436 Anisotropy = 9.8270 XX= 33.8626 YX= 2.2749 ZX= -3.3542 XY= 2.8814 YY= 28.8133 ZY= -1.7927 XZ= -4.5581 YZ= -1.7060 ZZ= 30.1549 Eigenvalues: 27.5759 27.7600 37.4950 33 H Isotropic = 31.1436 Anisotropy = 9.7674 XX= 28.4101 YX= -1.1075 ZX= 0.3947 XY= -1.3318 YY= 34.6358 ZY= -4.0966 XZ= 0.8619 YZ= -4.8283 ZZ= 30.3850 Eigenvalues: 27.5464 28.2293 37.6552 34 H Isotropic = 31.4830 Anisotropy = 15.0849 XX= 28.7014 YX= -5.0109 ZX= -5.0446 XY= -5.2989 YY= 33.7681 ZY= 7.0038 XZ= -4.0787 YZ= 2.7892 ZZ= 31.9795 Eigenvalues: 25.0028 27.9066 41.5396 35 H Isotropic = 30.8418 Anisotropy = 9.6780 XX= 25.8253 YX= -3.0076 ZX= 0.2165 XY= -2.9429 YY= 34.5102 ZY= -5.1262 XZ= -1.5070 YZ= -1.5944 ZZ= 32.1900 Eigenvalues: 24.5240 30.7076 37.2938 36 H Isotropic = 30.4446 Anisotropy = 10.8194 XX= 29.2714 YX= 2.4387 ZX= 1.3645 XY= 4.5199 YY= 35.4655 ZY= 2.7541 XZ= 0.9916 YZ= 1.9799 ZZ= 26.5970 Eigenvalues: 25.9599 27.7164 37.6575 37 H Isotropic = 30.1190 Anisotropy = 9.5458 XX= 26.5352 YX= -1.4541 ZX= -1.6757 XY= -0.0352 YY= 32.0807 ZY= -5.4958 XZ= -1.6878 YZ= -3.5590 ZZ= 31.7412 Eigenvalues: 25.1572 28.7171 36.4829 38 H Isotropic = 31.5899 Anisotropy = 11.7330 XX= 31.5739 YX= -4.5055 ZX= -1.0843 XY= -4.6892 YY= 36.7131 ZY= -0.4364 XZ= -0.9399 YZ= -0.4116 ZZ= 26.4827 Eigenvalues: 26.0610 29.2967 39.4119 39 H Isotropic = 29.0903 Anisotropy = 9.0679 XX= 28.2268 YX= 2.4259 ZX= -2.8958 XY= -0.6506 YY= 32.8250 ZY= -3.0458 XZ= -0.3159 YZ= -5.2053 ZZ= 26.2189 Eigenvalues: 23.9588 28.1764 35.1356 40 H Isotropic = 29.1453 Anisotropy = 11.6742 XX= 32.1712 YX= -5.7067 ZX= -3.5097 XY= -2.1429 YY= 28.3180 ZY= 0.5160 XZ= -5.9043 YZ= 2.4123 ZZ= 26.9466 Eigenvalues: 23.9843 26.5235 36.9281 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 -- -19.24335 -10.29783 -10.28879 -10.25540 -10.25216 Alpha occ. eigenvalues -- -10.24543 -10.24513 -10.24511 -10.23989 -10.23728 Alpha occ. eigenvalues -- -10.23666 -10.23637 -10.23275 -10.22968 -10.22737 Alpha occ. eigenvalues -- -10.22672 -1.09691 -0.89810 -0.85618 -0.84086 Alpha occ. eigenvalues -- -0.75610 -0.74498 -0.71623 -0.70672 -0.69712 Alpha occ. eigenvalues -- -0.67752 -0.66762 -0.61232 -0.59610 -0.56337 Alpha occ. eigenvalues -- -0.54291 -0.53215 -0.51402 -0.50069 -0.47863 Alpha occ. eigenvalues -- -0.47065 -0.46705 -0.45512 -0.44181 -0.42934 Alpha occ. eigenvalues -- -0.42756 -0.41312 -0.40956 -0.39741 -0.39395 Alpha occ. eigenvalues -- -0.39026 -0.38185 -0.37468 -0.36748 -0.35888 Alpha occ. eigenvalues -- -0.35302 -0.34991 -0.33605 -0.32962 -0.32179 Alpha occ. eigenvalues -- -0.31618 -0.30824 -0.29955 -0.27511 -0.26854 Alpha occ. eigenvalues -- -0.26288 Alpha virt. eigenvalues -- 0.08035 0.08870 0.11065 0.11815 0.12110 Alpha virt. eigenvalues -- 0.12720 0.13176 0.13809 0.14860 0.15151 Alpha virt. eigenvalues -- 0.15512 0.16258 0.16632 0.17330 0.17989 Alpha virt. eigenvalues -- 0.18222 0.18666 0.19453 0.20396 0.20692 Alpha virt. eigenvalues -- 0.20952 0.21301 0.22139 0.23042 0.23247 Alpha virt. eigenvalues -- 0.23630 0.23995 0.24522 0.25115 0.25617 Alpha virt. eigenvalues -- 0.26374 0.26828 0.27520 0.28748 0.30217 Alpha virt. eigenvalues -- 0.30753 0.31035 0.32689 0.33404 0.34179 Alpha virt. eigenvalues -- 0.35897 0.36902 0.39028 0.50396 0.50917 Alpha virt. eigenvalues -- 0.51347 0.51950 0.54079 0.54340 0.54872 Alpha virt. eigenvalues -- 0.55662 0.56988 0.57302 0.59749 0.60097 Alpha virt. eigenvalues -- 0.61988 0.63299 0.63815 0.64374 0.65170 Alpha virt. eigenvalues -- 0.66492 0.67283 0.67668 0.68759 0.70335 Alpha virt. eigenvalues -- 0.70423 0.70713 0.73275 0.74716 0.75683 Alpha virt. eigenvalues -- 0.76937 0.77319 0.78533 0.79517 0.81201 Alpha virt. eigenvalues -- 0.81579 0.82394 0.82638 0.85883 0.86138 Alpha virt. 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-0.000006 0.000000 -0.000001 -0.000092 0.000096 -0.001554 11 C 0.005737 -0.005705 -0.007414 0.000001 -0.000032 0.000000 12 C 0.381531 0.383494 0.381234 0.000092 -0.003250 0.000000 13 C -0.002957 0.000152 0.000089 0.386115 0.394413 -0.005480 14 C 0.000003 0.000000 0.000000 -0.006666 0.002532 0.380059 15 O 0.000000 0.000000 0.000000 0.000000 -0.000005 -0.000001 16 C 0.000001 0.000000 -0.000007 0.000000 0.000006 0.000000 17 H -0.000064 -0.000011 0.000003 -0.007689 0.002548 0.000131 18 H -0.000055 0.004716 -0.000013 0.000233 0.000374 0.000003 19 H -0.000085 -0.000013 -0.000181 -0.000095 0.000004 -0.000008 20 H -0.000068 -0.000165 -0.000049 0.000000 -0.000005 -0.000001 21 H -0.000163 -0.000079 0.003935 0.000000 0.000023 0.000000 22 H 0.001165 -0.000105 0.000291 0.000000 0.000536 -0.000004 23 H 0.000029 0.000000 0.000000 0.000336 0.001103 0.005564 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000001 0.000012 0.000205 27 H 0.000000 0.000000 0.000000 0.000002 -0.000002 0.000553 28 H -0.000004 -0.000155 0.004333 0.000000 0.000003 0.000000 29 H -0.000045 0.003585 -0.000160 0.000000 0.000000 0.000000 30 H -0.000204 -0.000019 0.000040 0.000000 0.000000 0.000000 31 H 0.579904 -0.029391 -0.029745 0.000066 0.005096 0.000000 32 H -0.029391 0.575298 -0.029268 -0.000009 0.000038 0.000000 33 H -0.029745 -0.029268 0.582075 -0.000002 0.000102 0.000000 34 H 0.000066 -0.000009 -0.000002 0.555382 -0.027851 0.001184 35 H 0.005096 0.000038 0.000102 -0.027851 0.550245 0.000195 36 H 0.000000 0.000000 0.000000 0.001184 0.000195 0.585388 37 H 0.000000 0.000000 0.000000 0.000020 -0.000122 -0.033312 38 H 0.000000 0.000000 0.000000 0.002519 -0.000044 -0.028789 39 H 0.000005 0.000000 0.000052 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 -0.005119 -0.003987 0.000000 0.000000 2 C 0.000216 0.000024 0.000001 0.000000 3 C 0.000013 -0.000002 -0.000035 -0.000003 4 C -0.000013 0.000000 -0.000433 0.000386 5 C -0.000041 -0.000108 -0.001170 0.001142 6 C -0.006953 0.004677 0.000213 -0.000111 7 C -0.032906 -0.030246 0.000002 0.000002 8 C -0.000003 0.000002 -0.015147 -0.019109 9 C -0.000028 -0.000001 0.001518 -0.000580 10 C 0.003947 0.000157 -0.000138 -0.000016 11 C 0.000000 0.000000 -0.000003 0.000000 12 C 0.000000 0.000000 0.000030 0.000000 13 C 0.006099 -0.004663 0.000000 0.000000 14 C 0.382061 0.383552 0.000000 0.000000 15 O 0.000000 0.000000 -0.029143 -0.028379 16 C 0.000000 0.000000 0.377119 0.380607 17 H 0.001190 0.002724 0.000000 0.000000 18 H -0.000010 0.000001 0.000000 0.000000 19 H -0.000058 0.000021 0.000000 0.000000 20 H -0.000005 0.000001 0.000036 -0.000020 21 H 0.000000 0.000000 0.001499 -0.000255 22 H 0.000003 0.000000 0.000403 0.000044 23 H -0.000285 -0.000103 -0.000035 0.000010 24 H 0.000005 0.000000 -0.000038 -0.000019 25 H -0.000001 0.000000 0.000267 0.000552 26 H 0.000690 -0.000048 -0.000001 0.000001 27 H -0.000143 0.000012 0.000001 -0.000004 28 H 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000005 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000052 0.000000 34 H 0.000020 0.002519 0.000000 0.000000 35 H -0.000122 -0.000044 0.000000 0.000000 36 H -0.033312 -0.028789 0.000000 0.000000 37 H 0.579221 -0.029787 0.000000 0.000000 38 H -0.029787 0.577535 0.000000 0.000000 39 H 0.000000 0.000000 0.569164 -0.044508 40 H 0.000000 0.000000 -0.044508 0.568686 Mulliken atomic charges: 1 1 C -0.132189 2 C -0.212215 3 C -0.044941 4 C -0.194451 5 C -0.158794 6 C -0.101960 7 C 0.021055 8 C 0.244499 9 C -0.266265 10 C -0.272869 11 C -0.378451 12 C -0.371598 13 C -0.293160 14 C -0.399729 15 O -0.516440 16 C -0.074159 17 H 0.129563 18 H 0.121887 19 H 0.121512 20 H 0.120274 21 H 0.121750 22 H 0.129000 23 H 0.134218 24 H 0.149607 25 H 0.146176 26 H 0.135541 27 H 0.138826 28 H 0.127086 29 H 0.127997 30 H 0.127239 31 H 0.125430 32 H 0.128545 33 H 0.126295 34 H 0.133964 35 H 0.132002 36 H 0.130967 37 H 0.135322 38 H 0.126552 39 H 0.140340 40 H 0.141576 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002626 2 C 0.031184 3 C -0.044941 4 C 0.047573 5 C -0.029793 6 C 0.032258 7 C 0.021055 8 C 0.244499 9 C 0.029518 10 C 0.001498 11 C 0.003872 12 C 0.008671 13 C -0.027195 14 C -0.006888 15 O -0.516440 16 C 0.207757 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3535.7583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2175 Y= -1.0131 Z= -1.8714 Tot= 2.4516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.7555 YY= -94.2723 ZZ= -100.4019 XY= -3.6179 XZ= -5.5645 YZ= -1.0195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6123 YY= 4.8709 ZZ= -1.2587 XY= -3.6179 XZ= -5.5645 YZ= -1.0195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9540 YYY= -3.5962 ZZZ= -1.5151 XYY= 12.6418 XXY= -8.9345 XXZ= -20.6499 XZZ= -1.3121 YZZ= -0.7954 YYZ= 5.1129 XYZ= -1.6248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2351.0407 YYYY= -1787.0489 ZZZZ= -614.0954 XXXY= -46.2877 XXXZ= -55.6607 YYYX= -35.8870 YYYZ= -10.4202 ZZZX= 2.1184 ZZZY= -0.7143 XXYY= -644.5399 XXZZ= -519.3610 YYZZ= -406.5162 XXYZ= -2.6146 YYXZ= 4.1348 ZZXY= -7.5907 N-N= 1.230873861673D+03 E-N=-3.994125005703D+03 KE= 6.550746509113D+02 1\1\GINC-CX1-14-33-2\SP\RmPW1PW91\6-31G(d,p)\C15H24O1\SCAN-USER-1\27-F eb-2012\0\\# nmr=giao mpw1pw91/6-31g(d,p) scrf=(cpcm,solvent=chlorofor m) geom=connectivity\\IsomerF_nmr\\0,1\C,0,-2.091813,1.151043,0.009253 \C,0,-2.367136,-0.223017,-0.570655\C,0,-1.558887,-1.476802,-0.187562\C ,0,-0.055707,-1.303282,-0.460145\C,0,0.754384,-0.331194,0.406799\C,0,0 .586059,1.175364,0.111326\C,0,-0.769643,1.848035,0.230386\C,0,2.228279 ,-0.481684,0.056468\C,0,2.488381,0.35715,-1.187834\C,0,1.305535,1.3482 38,-1.243554\C,0,-2.051304,-2.602011,-1.114517\C,0,-1.823832,-1.937376 ,1.251364\C,0,-1.644853,1.492658,1.407882\C,0,-0.72722,3.317685,-0.145 728\O,0,3.155544,-0.31756,1.139277\C,0,3.06554,-1.592357,0.497799\H,0, -2.845739,1.845114,-0.361156\H,0,-3.423336,-0.447677,-0.369187\H,0,-2. 297156,-0.119821,-1.662234\H,0,0.06573,-1.035153,-1.517263\H,0,0.41015 2,-2.291429,-0.352747\H,0,0.613704,-0.560435,1.467013\H,0,1.223617,1.6 75815,0.856892\H,0,3.454088,0.857603,-1.087244\H,0,2.536937,-0.269608, -2.082373\H,0,0.628237,1.106214,-2.068544\H,0,1.637595,2.376648,-1.398 041\H,0,-1.543835,-3.544773,-0.88832\H,0,-3.127082,-2.764611,-0.996298 \H,0,-1.861934,-2.362318,-2.165619\H,0,-1.476806,-1.233726,2.007505\H, 0,-2.89592,-2.087347,1.41221\H,0,-1.3234,-2.892851,1.439797\H,0,-2.159 66,2.295056,1.928305\H,0,-1.30472,0.69994,2.061771\H,0,0.057252,3.8427 41,0.410651\H,0,-0.53089,3.459256,-1.212773\H,0,-1.678232,3.806268,0.0 82496\H,0,2.634799,-2.388563,1.103293\H,0,3.935547,-1.880566,-0.090031 \\Version=EM64L-G09RevB.01\State=1-A\HF=-661.1080863\RMSD=9.134e-09\Di pole=-0.4789875,-0.3985682,-0.7362484\Quadrupole=-2.6856306,3.6214213, -0.9357907,-2.6898153,-4.1370576,-0.7579716\PG=C01 [X(C15H24O1)]\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 31 minutes 22.4 seconds. File lengths (MBytes): RWF= 125 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 27 21:58:07 2012.