Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2541205.cx1/Gau-21366.inp -scrdir=/tmp/pbs.2541205.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 21367. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. 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 Development Version, Revision H.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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 8-May-2009 ****************************************** %chk=/work/alasoro/ONIOM/oniom_peticyclo_exc_cas_gdv_1.chk %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------ #p oniom(casscf(6,6)/6-31g(d):am1) pop=full guess=read ------------------------------------------------------ 1/30=1,38=1,52=2/1; 2/12=2,17=6,18=5,40=1/2; 1/30=1,38=1,52=2,53=3172/20; 3/5=2,16=1,25=1,41=700000,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,32=1,35=1,38=6/2; 6/7=3,28=1/1; 1/52=2,53=2032/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,116=101/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=1000000,32=1,38=6/10; 6/7=3,28=1/1; 1/30=1,52=2,53=1022/20; 3/5=2,16=1,25=1,41=700000,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,32=1,35=1,38=6/2; 6/7=3,28=1/1; 1/30=1,52=2,53=3014/20; 99/5=1,9=1/99; Leave Link 1 at Fri May 8 10:21:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. --------------------------------------------------- le bicyclo -2 carbone por avoir un cycle plus tendu --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. C 0 -2.93762 -0.14809 0.24 L H 32 0. 0. H 0 -3.29018 -0.16023 1.25017 L H 0 -3.69629 -0.57363 -0.38309 L C 0 -2.54033 1.26224 -0.23472 L H 0 -2.50154 1.30252 -1.30326 L H 0 -3.22069 2.01344 0.10834 L C 0 -1.08912 1.38432 0.27536 L H 0 -0.57107 0.55952 -0.16762 L H 0 -1.06606 1.31024 1.34255 L C 0 -0.33063 2.66383 -0.13435 L H 0 -0.63715 3.48878 0.47426 L H 0 -0.49414 2.91758 -1.16088 L C 0 1.15877 2.26931 0.04358 L H 0 1.82798 3.09251 -0.09569 L H 0 1.30197 1.87387 1.02746 L C 0 1.39794 1.19154 -1.06286 L H 0 0.5939 0.48714 -1.01555 L H 0 1.39653 1.69561 -2.00669 L C 0 2.70137 0.35893 -0.9236 L H 0 2.75829 -0.3136 -1.75388 L H 0 3.5829 0.96516 -0.90702 L C 0 2.54414 -0.43849 0.36873 L H 25 0. 0. H 0 3.2679 -1.22252 0.44857 L H 0 2.64853 0.21213 1.21175 L C 0 1.09858 -0.94733 0.32061 H C 0 0.47159 -1.33027 -0.88727 H C 0 0.37833 -0.95135 1.49843 H C 0 -0.93517 -1.29471 -0.93792 H H 0 1.04743 -1.6091 -1.74492 H C 0 -0.95524 -0.87356 1.42072 H H 0 0.87297 -0.97615 2.44691 H C 0 -1.57365 -0.8298 0.21146 H H 0 -1.47768 -1.56781 -1.81883 H H 0 -1.53582 -0.81195 2.3174 H NAtoms= 34 NQM= 34 NQMF= 0 NMic= 0 NMicF= 0 NTot= 34. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 12 12 12 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 1 0 1 1 0 0 0 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 31 32 33 34 IAtWgt= 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Fri May 8 10:21:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937624 -0.148091 0.239998 2 1 0 -3.290183 -0.160234 1.250174 3 1 0 -3.696287 -0.573632 -0.383094 4 6 0 -2.540325 1.262236 -0.234724 5 1 0 -2.501539 1.302521 -1.303261 6 1 0 -3.220694 2.013440 0.108337 7 6 0 -1.089115 1.384320 0.275363 8 1 0 -0.571067 0.559520 -0.167616 9 1 0 -1.066063 1.310244 1.342547 10 6 0 -0.330631 2.663827 -0.134346 11 1 0 -0.637148 3.488777 0.474264 12 1 0 -0.494142 2.917579 -1.160881 13 6 0 1.158771 2.269306 0.043581 14 1 0 1.827983 3.092508 -0.095685 15 1 0 1.301969 1.873869 1.027463 16 6 0 1.397935 1.191544 -1.062860 17 1 0 0.593898 0.487139 -1.015553 18 1 0 1.396531 1.695608 -2.006692 19 6 0 2.701368 0.358925 -0.923596 20 1 0 2.758291 -0.313596 -1.753882 21 1 0 3.582902 0.965162 -0.907021 22 6 0 2.544144 -0.438491 0.368725 23 1 0 3.267901 -1.222520 0.448571 24 1 0 2.648525 0.212131 1.211753 25 6 0 1.098583 -0.947330 0.320613 26 6 0 0.471586 -1.330271 -0.887268 27 6 0 0.378333 -0.951347 1.498429 28 6 0 -0.935168 -1.294708 -0.937924 29 1 0 1.047429 -1.609100 -1.744916 30 6 0 -0.955239 -0.873557 1.420721 31 1 0 0.872968 -0.976146 2.446912 32 6 0 -1.573650 -0.829797 0.211460 33 1 0 -1.477677 -1.567805 -1.818833 34 1 0 -1.535815 -0.811947 2.317401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.069999 1.733027 0.000000 4 C 1.540204 2.188751 2.174551 0.000000 5 H 2.162428 3.046579 2.407090 1.069999 0.000000 6 H 2.183960 2.456314 2.675936 1.070000 1.736433 7 C 2.401358 2.860175 3.326332 1.543083 2.119832 8 H 2.503488 3.149884 3.331286 2.091958 2.359759 9 H 2.616313 2.667873 3.666729 2.159522 3.010141 10 C 3.852717 4.318699 4.676607 2.618641 2.816444 11 H 4.309742 4.577763 5.157185 3.013674 3.378648 12 H 4.163100 4.806658 4.800754 2.790124 2.580373 13 C 4.760550 5.210732 5.642334 3.843820 4.018274 14 H 5.772796 6.211867 6.636320 4.738285 4.838084 15 H 4.762622 5.027428 5.741297 4.090285 4.497264 16 C 4.721137 5.399619 5.434062 4.025009 3.908453 17 H 3.801522 4.542983 4.464407 3.321720 3.213931 18 H 5.218404 6.001384 5.807092 4.338953 3.980488 19 C 5.780073 6.394801 6.487819 5.363381 5.301392 20 H 6.037085 6.755140 6.603655 5.732924 5.520933 21 H 6.713587 7.291043 7.458484 6.167183 6.106655 22 C 5.490964 5.907093 6.287008 5.395225 5.593351 23 H 6.301305 6.691748 7.043624 6.354242 6.536909 24 H 5.681472 5.950494 6.589203 5.488094 5.834158 25 C 4.115367 4.554654 4.860621 4.293278 4.545291 26 C 3.780343 4.482025 4.265895 4.027222 3.993008 27 C 3.636542 3.761050 4.503923 4.052448 4.606848 28 C 2.590765 3.408944 2.907158 3.099836 3.054928 29 H 4.685625 5.466686 5.042776 4.837068 4.611699 30 C 2.418731 2.447423 3.295003 3.132827 3.813979 31 H 4.480709 4.407916 5.389716 4.883861 5.535650 32 C 1.525111 2.115119 2.219167 2.347369 2.775273 33 H 2.895828 3.832132 2.823465 3.412881 3.090773 34 H 2.592562 2.154416 3.466570 3.438694 4.302649 6 7 8 9 10 6 H 0.000000 7 C 2.228748 0.000000 8 H 3.034890 1.070000 0.000000 9 H 2.580735 1.070000 1.757612 0.000000 10 C 2.972266 1.542821 2.118260 2.134071 0.000000 11 H 2.997538 2.161614 2.999487 2.384091 1.070001 12 H 3.140457 2.183500 2.559870 3.029484 1.070000 13 C 4.387411 2.426915 2.441375 2.749000 1.551007 14 H 5.166735 3.400742 3.489505 3.690593 2.201108 15 H 4.617224 2.553937 2.581471 2.454491 2.153884 16 C 4.835178 2.830799 2.253416 3.445484 2.453099 17 H 4.259558 2.303026 1.442699 2.998934 2.523737 18 H 5.088529 3.388674 2.923070 4.174958 2.725108 19 C 6.234832 4.105691 3.364606 4.498216 3.889538 20 H 6.680660 4.669399 3.789881 5.181738 4.585781 21 H 6.958359 4.837506 4.238717 5.176149 4.335693 22 C 6.270018 4.065947 3.314849 4.127953 4.259318 23 H 7.258723 5.080276 4.277035 5.098758 5.328501 24 H 6.237786 4.027506 3.519817 3.875709 4.086339 25 C 5.240933 3.197603 2.301455 3.290392 3.910255 26 C 5.079819 3.340135 2.275156 3.782692 4.142857 27 C 4.865728 3.017389 2.441267 2.688005 4.029649 28 C 4.154772 2.944988 2.040614 3.464600 4.084263 29 H 5.896967 4.196059 3.132143 4.745719 4.769789 30 C 3.897357 2.535306 2.173502 2.188008 3.914263 31 H 5.582529 3.759946 3.358462 3.194846 4.621790 32 C 3.287459 2.267415 1.754729 2.473212 3.724257 33 H 4.424637 3.640286 2.841473 4.294987 4.696799 34 H 3.962524 3.032004 2.997828 2.382163 4.420920 11 12 13 14 15 11 H 0.000000 12 H 1.737935 0.000000 13 C 2.213125 2.145485 0.000000 14 H 2.561004 2.560763 1.070001 0.000000 15 H 2.583434 3.017316 1.070000 1.738745 0.000000 16 C 3.432432 2.562959 1.563004 2.175783 2.200961 17 H 3.569994 2.666831 2.148713 3.026065 2.568715 18 H 3.675112 2.404840 2.142260 2.406123 3.040858 19 C 4.784943 4.100524 2.639051 2.986756 2.839015 20 H 5.563423 4.622820 3.529975 3.900851 3.826455 21 H 5.107387 4.527545 2.912189 2.874649 3.125801 22 C 5.055214 4.778502 3.058945 3.632701 2.706278 23 H 6.119345 5.820973 4.099426 4.581380 3.713170 24 H 4.698505 4.777572 2.795704 3.267913 2.146753 25 C 4.766069 4.434988 3.229105 4.126211 2.915505 26 C 5.128965 4.364828 3.780960 4.693335 3.823904 27 C 4.668492 4.775116 3.619153 4.582079 3.009445 28 C 4.996481 4.241176 4.248544 5.252812 4.348265 29 H 5.809553 4.817506 4.272371 5.043247 4.458918 30 C 4.475145 4.609771 4.030278 5.076956 3.577428 31 H 5.109533 5.481446 4.048536 4.891912 3.212703 32 C 4.426758 4.134185 4.135063 5.200954 4.030491 33 H 5.615497 4.638848 5.014266 5.967843 5.260509 34 H 4.764555 5.205083 4.682432 5.690597 4.114677 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070001 1.756979 0.000000 19 C 1.552928 2.113368 2.159263 0.000000 20 H 2.143251 2.422995 2.440329 1.070000 0.000000 21 H 2.202184 3.028932 2.554025 1.070000 1.741373 22 C 2.453619 2.564464 3.393229 1.526658 2.137035 23 H 3.407184 3.495266 4.248036 2.169048 2.436523 24 H 2.774363 3.042698 3.758534 2.141041 3.013873 25 C 2.564837 2.024289 3.534154 2.413147 2.731260 26 C 2.692305 1.826033 3.356274 2.797612 2.648333 27 C 3.491672 2.904448 4.508766 3.602709 4.080252 28 C 3.411807 2.349265 3.939680 3.994884 3.907686 29 H 2.903732 2.265365 3.333391 2.698741 2.146034 30 C 3.996279 3.191669 4.886573 4.515043 4.917516 31 H 4.158482 3.769317 5.219864 4.060269 4.651891 32 C 3.813139 2.817472 4.485515 4.580086 4.784845 33 H 4.056433 3.026463 4.352726 4.688086 4.418222 34 H 4.903777 4.163158 5.795193 5.461568 5.938270 21 22 23 24 25 21 H 0.000000 22 C 2.162588 0.000000 23 H 2.592838 1.070000 0.000000 24 H 2.435019 1.070000 1.739051 0.000000 25 C 3.366980 1.533257 2.190444 2.130915 0.000000 26 C 3.866483 2.582303 3.100880 3.394695 1.413770 27 C 4.441673 2.495995 3.086315 2.567029 1.380589 28 C 5.051824 3.813929 4.426440 4.442356 2.416760 29 H 3.709113 2.842175 3.145048 3.823909 2.169554 30 C 5.421623 3.679899 4.347616 3.769549 2.331065 31 H 4.728772 2.720434 3.128861 2.467838 2.138429 32 C 5.573411 4.139333 4.863236 4.462394 2.677043 33 H 5.732084 4.715486 5.270755 5.420163 3.405779 34 H 6.305258 4.536835 5.170762 4.447459 3.308405 26 27 28 29 30 26 C 0.000000 27 C 2.417401 0.000000 28 C 1.408115 2.789085 0.000000 29 H 1.070000 3.376332 2.163509 0.000000 30 C 2.751587 1.338097 2.396034 3.817455 0.000000 31 H 3.376873 1.069999 3.850708 4.242934 2.099032 32 C 2.375009 2.341218 1.394591 3.362257 1.358918 33 H 2.173445 3.850847 1.069999 2.526525 3.354047 34 H 3.816834 2.086650 3.345292 4.879654 1.070000 31 32 33 34 31 H 0.000000 32 C 3.317319 0.000000 33 H 4.906340 2.162396 0.000000 34 H 2.417844 2.106356 4.205132 0.000000 Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 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 -2.927390 -0.313344 -0.155590 2 1 0 -3.397347 -0.473900 0.792177 3 1 0 -3.616693 -0.599503 -0.922318 4 6 0 -2.443523 1.136975 -0.341812 5 1 0 -2.277463 1.348140 -1.377540 6 1 0 -3.141859 1.851059 0.041999 7 6 0 -1.060505 1.112678 0.342128 8 1 0 -0.513196 0.349162 -0.170118 9 1 0 -1.165816 0.865776 1.377912 10 6 0 -0.228884 2.408057 0.238708 11 1 0 -0.585832 3.135848 0.937141 12 1 0 -0.263587 2.831513 -0.743321 13 6 0 1.219232 1.926637 0.515867 14 1 0 1.919439 2.732164 0.591608 15 1 0 1.235486 1.371277 1.430313 16 6 0 1.562351 1.033136 -0.719814 17 1 0 0.742001 0.365386 -0.881170 18 1 0 1.684667 1.683039 -1.560983 19 6 0 2.820119 0.134022 -0.574217 20 1 0 2.959159 -0.396916 -1.492733 21 1 0 3.707517 0.691330 -0.357806 22 6 0 2.492134 -0.854764 0.541764 23 1 0 3.182657 -1.671577 0.571712 24 1 0 2.511191 -0.354374 1.487358 25 6 0 1.050873 -1.286838 0.246882 26 6 0 0.562565 -1.441889 -1.070791 27 6 0 0.196246 -1.450828 1.318678 28 6 0 -0.827046 -1.338502 -1.273474 29 1 0 1.229242 -1.602443 -1.892170 30 6 0 -1.116518 -1.304557 1.104767 31 1 0 0.574290 -1.650073 2.299638 32 6 0 -1.586086 -1.039081 -0.142506 33 1 0 -1.267638 -1.441843 -2.243061 34 1 0 -1.797636 -1.364271 1.927817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0807049 0.7232426 0.5520902 Leave Link 202 at Fri May 8 10:21:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: Cut between C /H 1 and C 32 factor= 0.723886 0.723886 ONIOM: Cut between C /H 22 and C 25 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Fri May 8 10:21:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 458.066160156 ECS= 6.173986100 EG= 0.617695874 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 464.857842130 EAtT= 76.008029243 There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 76 basis functions, 456 primitive gaussians, 76 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 540.8658713731 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:21:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 76 RedAO= F NBF= 76 NBsUse= 76 1.00D-04 NBFU= 76 Leave Link 302 at Fri May 8 10:21:16 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:21:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_peticycl o_exc_cas_gdv_1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. 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) 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) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri May 8 10:21:16 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=908239. IEnd= 95345 IEndB= 95345 NGot= 157286400 MDV= 157200640 LenX= 157200640 LenY= 157194423 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.138844995242039 DIIS: error= 2.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.138844995242039 IErMin= 1 ErrMin= 2.99D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 5.64D-08 BMatP= 5.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.07D-05 MaxDP=2.51D-04 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=1.07D-05 MaxDP=2.51D-04 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.138844995242 A.U. after 2 cycles Convg = 0.1073D-04 -V/T = 1.0011 KE=-1.248879004510D+02 PE=-9.044967486097D+02 EE= 4.886576226829D+02 Leave Link 502 at Fri May 8 10:21:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56888 -1.38547 -1.34934 -1.20803 -1.18132 Alpha occ. eigenvalues -- -1.12294 -0.99358 -0.98005 -0.87745 -0.85965 Alpha occ. eigenvalues -- -0.82807 -0.77059 -0.76323 -0.62998 -0.62463 Alpha occ. eigenvalues -- -0.61482 -0.58298 -0.56891 -0.56477 -0.55765 Alpha occ. eigenvalues -- -0.53614 -0.52416 -0.51401 -0.50121 -0.48423 Alpha occ. eigenvalues -- -0.47459 -0.45989 -0.45568 -0.44863 -0.43791 Alpha occ. eigenvalues -- -0.43266 -0.42695 -0.42216 -0.41520 -0.40186 Alpha occ. eigenvalues -- -0.39491 -0.35037 -0.32180 Alpha virt. eigenvalues -- 0.01304 0.02233 0.09590 0.13662 0.14017 Alpha virt. eigenvalues -- 0.14175 0.14595 0.14651 0.15008 0.15339 Alpha virt. eigenvalues -- 0.15464 0.15653 0.16367 0.16674 0.16848 Alpha virt. eigenvalues -- 0.16991 0.17162 0.17341 0.18066 0.18271 Alpha virt. eigenvalues -- 0.18401 0.18444 0.18597 0.18866 0.18945 Alpha virt. eigenvalues -- 0.19091 0.19213 0.19356 0.19514 0.19677 Alpha virt. eigenvalues -- 0.20194 0.20334 0.20463 0.21060 0.21140 Alpha virt. eigenvalues -- 0.21300 0.21555 0.22539 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56888 -1.38547 -1.34934 -1.20803 -1.18132 1 1 C 1S 0.20192 -0.29271 0.13993 0.35510 -0.08063 2 1PX 0.07404 -0.06950 0.01536 0.02659 0.00830 3 1PY 0.00400 -0.01601 0.06094 0.04596 -0.03251 4 1PZ 0.00580 -0.00453 -0.00404 -0.01670 -0.03296 5 2 H 1S 0.07130 -0.10494 0.04482 0.12270 -0.04956 6 3 H 1S 0.05837 -0.09268 0.04423 0.13259 -0.01804 7 4 C 1S 0.18254 -0.23878 0.26720 0.26675 -0.10807 8 1PX 0.03938 -0.01184 0.05191 -0.04738 0.00458 9 1PY -0.04660 0.06651 -0.01130 -0.08740 0.01010 10 1PZ 0.01947 -0.01886 0.02609 -0.00206 -0.01994 11 5 H 1S 0.06516 -0.08067 0.09877 0.09353 -0.02884 12 6 H 1S 0.05160 -0.07433 0.09211 0.09211 -0.04436 13 7 C 1S 0.24234 -0.13020 0.34690 -0.07858 -0.05741 14 1PX -0.00048 0.07803 0.00842 -0.12845 0.04104 15 1PY -0.03751 0.04132 0.07071 -0.06971 0.00676 16 1PZ -0.02241 0.01699 -0.02776 -0.03417 -0.01854 17 8 H 1S 0.17517 -0.04657 0.10335 -0.03724 0.02336 18 9 H 1S 0.10131 -0.05735 0.11216 -0.04068 -0.04924 19 10 C 1S 0.13827 0.05366 0.38840 -0.32644 0.02710 20 1PX 0.00135 0.05666 0.02081 -0.05497 0.02645 21 1PY -0.04590 -0.00106 -0.07386 0.03077 0.00171 22 1PZ -0.00122 -0.00075 0.00339 -0.01613 -0.00584 23 11 H 1S 0.04163 0.01204 0.13021 -0.11604 0.00497 24 12 H 1S 0.04979 0.02161 0.14252 -0.11494 0.01381 25 13 C 1S 0.13351 0.19663 0.33852 -0.26863 0.05655 26 1PX -0.02207 0.01798 -0.06667 0.08559 -0.00701 27 1PY -0.02525 -0.03980 -0.00548 -0.03439 0.00244 28 1PZ -0.02257 -0.04105 -0.04392 0.00727 -0.01924 29 14 H 1S 0.03850 0.06936 0.11222 -0.09209 0.02037 30 15 H 1S 0.05861 0.07829 0.11689 -0.09281 0.00461 31 16 C 1S 0.16943 0.31631 0.22911 0.01987 0.07007 32 1PX -0.01486 0.04179 -0.02322 0.09344 -0.03506 33 1PY -0.02570 -0.04280 0.05069 -0.09694 0.00743 34 1PZ 0.02384 0.03893 0.04778 -0.03530 -0.01000 35 17 H 1S 0.12612 0.12817 0.07058 0.00019 0.07689 36 18 H 1S 0.05209 0.10311 0.08857 -0.00305 0.03136 37 19 C 1S 0.13545 0.36637 0.07866 0.32259 -0.07480 38 1PX -0.04213 -0.07114 -0.02204 -0.01140 -0.01441 39 1PY -0.00894 -0.01736 0.04152 -0.05185 0.03144 40 1PZ 0.01683 0.04319 -0.00294 0.03685 -0.04192 41 20 H 1S 0.05038 0.13104 0.01966 0.12535 -0.01486 42 21 H 1S 0.03899 0.11949 0.03308 0.11368 -0.03154 43 22 C 1S 0.15852 0.35264 -0.04588 0.29666 -0.20163 44 1PX -0.04835 -0.03863 0.03976 0.02853 0.01618 45 1PY 0.00952 0.04350 0.03710 0.04186 0.00024 46 1PZ -0.02516 -0.06275 -0.00752 -0.06381 -0.01992 47 23 H 1S 0.04687 0.11284 -0.01985 0.11018 -0.07535 48 24 H 1S 0.05918 0.12663 -0.01062 0.09429 -0.09152 49 25 C 1S 0.31006 0.25734 -0.24663 -0.00921 -0.08714 50 1PX -0.06383 0.08152 0.07146 0.14179 -0.03937 51 1PY 0.01721 0.03975 0.03166 0.03409 -0.00929 52 1PZ -0.01130 -0.01821 -0.01220 -0.05446 -0.20377 53 26 C 1S 0.27303 0.12675 -0.20439 0.00232 0.41821 54 1PX -0.04517 0.07244 0.03239 0.03754 -0.13469 55 1PY 0.03240 0.02281 0.00884 0.00998 0.01647 56 1PZ 0.07279 0.04156 -0.05962 -0.02222 -0.05635 57 27 C 1S 0.28642 0.03756 -0.27407 -0.26326 -0.36959 58 1PX -0.03656 0.09079 0.01849 0.07377 0.04071 59 1PY 0.02951 0.00444 0.00081 -0.00567 -0.01658 60 1PZ -0.08683 -0.02363 0.06683 0.02075 -0.01980 61 28 C 1S 0.27870 -0.09217 -0.15428 0.02120 0.49848 62 1PX 0.02317 0.07151 -0.04845 -0.04003 0.09195 63 1PY 0.02852 -0.01869 0.01941 0.01705 0.00176 64 1PZ 0.09405 -0.04450 -0.04433 -0.01378 0.01381 65 29 H 1S 0.07436 0.06004 -0.05248 0.02449 0.14571 66 30 C 1S 0.32281 -0.17405 -0.19860 -0.20252 -0.28999 67 1PX 0.04581 0.05130 -0.08200 -0.11324 -0.07998 68 1PY 0.02914 -0.02753 0.02981 0.02211 0.00010 69 1PZ -0.08573 0.05747 0.02342 -0.02791 -0.07632 70 31 H 1S 0.07402 0.02062 -0.07880 -0.08124 -0.14746 71 32 C 1S 0.36804 -0.29235 -0.08102 0.08580 0.09609 72 1PX 0.06377 0.03772 -0.08862 -0.12332 0.07509 73 1PY 0.01913 -0.03875 0.07553 0.06633 -0.03402 74 1PZ 0.02447 -0.02428 -0.01629 -0.06156 -0.19417 75 33 H 1S 0.07145 -0.03178 -0.03603 0.02234 0.17497 76 34 H 1S 0.08911 -0.06469 -0.04694 -0.05393 -0.11906 6 7 8 9 10 O O O O O Eigenvalues -- -1.12294 -0.99358 -0.98005 -0.87745 -0.85965 1 1 C 1S -0.07565 0.29687 0.28168 -0.17423 0.12532 2 1PX -0.03778 -0.07669 -0.01098 0.02125 -0.11744 3 1PY 0.11973 0.07648 -0.10359 0.10883 0.05713 4 1PZ -0.02178 -0.01933 -0.01170 -0.09886 -0.01709 5 2 H 1S -0.04457 0.12150 0.11853 -0.14151 0.07378 6 3 H 1S -0.02653 0.14268 0.13803 -0.05589 0.09531 7 4 C 1S 0.27741 0.18037 -0.19148 0.24764 0.12807 8 1PX 0.05313 -0.13093 -0.08988 -0.00617 -0.13176 9 1PY 0.04780 -0.07363 -0.08597 0.06268 0.02710 10 1PZ 0.01848 -0.03412 -0.02418 -0.05835 -0.04159 11 5 H 1S 0.11123 0.07130 -0.08076 0.14467 0.07169 12 6 H 1S 0.11351 0.08514 -0.08168 0.11835 0.10560 13 7 C 1S 0.27604 -0.26416 -0.24673 -0.04925 -0.23610 14 1PX -0.05078 -0.05900 0.07655 -0.08023 -0.02494 15 1PY 0.06590 -0.04455 0.04054 -0.01503 0.15892 16 1PZ -0.02877 -0.02873 0.02758 -0.06259 0.00371 17 8 H 1S 0.05939 -0.09061 -0.10822 -0.01361 -0.20342 18 9 H 1S 0.08112 -0.11426 -0.09619 -0.05550 -0.10789 19 10 C 1S 0.13704 -0.20308 0.19537 -0.14476 0.29751 20 1PX -0.10569 0.11552 0.12680 0.03924 0.00679 21 1PY -0.03188 0.02926 0.06264 -0.00707 0.14063 22 1PZ 0.00350 -0.01792 0.03398 -0.00718 0.01100 23 11 H 1S 0.06276 -0.09791 0.09144 -0.07300 0.18298 24 12 H 1S 0.04756 -0.06548 0.06957 -0.05661 0.15033 25 13 C 1S -0.19252 0.22011 0.28653 0.13523 -0.00171 26 1PX -0.07229 0.08828 -0.05362 0.07835 -0.06855 27 1PY 0.03483 -0.03570 0.07878 -0.01847 0.12519 28 1PZ 0.05231 -0.05724 0.06563 0.00923 0.04839 29 14 H 1S -0.08649 0.10323 0.13151 0.07832 0.03032 30 15 H 1S -0.05930 0.06801 0.12937 0.07300 -0.02153 31 16 C 1S -0.31331 0.27967 -0.25299 0.02588 -0.20381 32 1PX -0.06041 -0.04303 -0.06392 0.02492 0.11418 33 1PY -0.02828 0.06729 0.08782 0.06628 -0.01623 34 1PZ -0.02120 0.01710 0.09731 0.05402 -0.01562 35 17 H 1S -0.05469 0.10613 -0.12801 -0.05400 -0.14506 36 18 H 1S -0.12906 0.12519 -0.11733 0.01130 -0.07337 37 19 C 1S -0.22136 -0.19152 -0.22895 -0.00507 0.28930 38 1PX 0.02606 -0.08270 0.03387 0.02551 0.12450 39 1PY -0.08733 0.11283 -0.09769 0.03700 -0.02552 40 1PZ 0.02555 -0.06948 0.10948 0.05434 -0.04038 41 20 H 1S -0.07270 -0.07806 -0.11747 -0.04593 0.16356 42 21 H 1S -0.09831 -0.08891 -0.09273 0.02699 0.16867 43 22 C 1S 0.11745 -0.29437 0.30311 0.08807 -0.08043 44 1PX -0.08192 -0.10593 -0.03746 0.03799 0.12215 45 1PY -0.08240 -0.03339 -0.07044 0.02555 0.06269 46 1PZ 0.02600 0.02319 0.07673 0.09339 -0.08014 47 23 H 1S 0.05188 -0.14135 0.14006 0.04148 -0.01731 48 24 H 1S 0.03620 -0.11211 0.14673 0.09857 -0.05571 49 25 C 1S 0.33556 0.19126 0.14528 -0.12259 -0.16706 50 1PX 0.00611 -0.11887 0.11928 -0.01845 -0.06838 51 1PY -0.02652 -0.03291 -0.00663 0.00645 -0.06025 52 1PZ -0.01957 -0.00868 0.07099 0.26556 -0.04810 53 26 C 1S 0.23934 0.14091 -0.07441 -0.28150 0.17698 54 1PX 0.05110 0.06613 0.00796 -0.21449 -0.05482 55 1PY -0.00614 0.00581 -0.02755 -0.00777 -0.05907 56 1PZ 0.06781 0.05959 0.03354 -0.07224 -0.11362 57 27 C 1S 0.06858 0.17520 -0.06186 0.24933 0.14430 58 1PX 0.15694 0.07515 0.12913 0.06451 -0.14244 59 1PY 0.00107 -0.01055 -0.00752 -0.00946 -0.05125 60 1PZ -0.05626 -0.03726 -0.02342 0.06341 0.08932 61 28 C 1S -0.04640 -0.14863 0.05833 0.36411 0.10120 62 1PX 0.11503 0.07793 -0.09633 -0.13421 0.11317 63 1PY -0.00990 -0.01220 -0.00514 0.01550 -0.07355 64 1PZ -0.05382 -0.04502 0.02140 -0.02925 -0.10022 65 29 H 1S 0.08284 0.05207 -0.04419 -0.16275 0.11658 66 30 C 1S -0.29141 -0.11233 -0.12097 -0.15224 0.13068 67 1PX 0.07670 0.07517 -0.08134 0.17770 0.08731 68 1PY -0.00175 -0.02768 -0.00495 -0.04476 -0.08785 69 1PZ 0.06402 0.07209 -0.05955 0.04065 0.14268 70 31 H 1S 0.02987 0.06674 -0.00832 0.15078 0.08230 71 32 C 1S -0.31345 -0.18981 0.17222 -0.02160 -0.17993 72 1PX 0.01128 -0.11004 -0.11752 0.12808 -0.02706 73 1PY 0.05046 0.04705 -0.01242 -0.03397 -0.06469 74 1PZ -0.07316 -0.00606 -0.06777 -0.26827 0.00009 75 33 H 1S -0.01709 -0.05426 0.03589 0.19782 0.07336 76 34 H 1S -0.11515 -0.03797 -0.04235 -0.11062 0.08945 11 12 13 14 15 O O O O O Eigenvalues -- -0.82807 -0.77059 -0.76323 -0.62998 -0.62463 1 1 C 1S -0.19412 0.21046 -0.02055 0.11129 0.01525 2 1PX 0.02842 -0.09744 0.06073 -0.23481 -0.16710 3 1PY 0.11820 -0.05566 -0.00381 0.09455 0.01235 4 1PZ 0.04604 0.04349 -0.00429 -0.07217 0.23657 5 2 H 1S -0.06903 0.14906 -0.03482 0.06176 0.20802 6 3 H 1S -0.13116 0.12168 -0.03144 0.17387 -0.03719 7 4 C 1S 0.23999 -0.25755 -0.02514 -0.03249 0.00037 8 1PX -0.01787 0.06045 0.04693 -0.11368 -0.09896 9 1PY 0.07493 -0.13876 -0.03478 -0.06338 0.12064 10 1PZ -0.00053 0.11171 0.03578 -0.07168 0.24755 11 5 H 1S 0.10535 -0.19079 -0.03711 0.01197 -0.16186 12 6 H 1S 0.13716 -0.17004 -0.03612 -0.01266 0.16277 13 7 C 1S -0.03526 0.27875 0.10064 -0.02856 0.06276 14 1PX -0.11387 0.08165 -0.02031 0.16463 -0.11564 15 1PY -0.07300 -0.10335 -0.07775 -0.05091 0.11506 16 1PZ 0.00321 0.12950 0.05036 -0.06316 0.22714 17 8 H 1S -0.03051 0.12958 0.04384 0.13289 -0.16746 18 9 H 1S 0.01552 0.21392 0.07858 -0.06713 0.17307 19 10 C 1S -0.23596 -0.17531 -0.12079 0.01816 -0.00322 20 1PX 0.11075 -0.00420 0.05956 0.04052 -0.12437 21 1PY -0.02980 -0.16561 -0.05044 -0.06720 0.03861 22 1PZ 0.04340 0.08184 0.10560 -0.05460 0.09791 23 11 H 1S -0.11701 -0.11285 -0.04508 -0.05675 0.09178 24 12 H 1S -0.13332 -0.16763 -0.13309 0.02216 -0.04894 25 13 C 1S 0.31708 0.07182 0.23127 -0.03631 -0.04643 26 1PX 0.10490 0.02443 0.06289 -0.08480 0.09815 27 1PY 0.00440 -0.07105 0.05077 -0.07451 -0.01430 28 1PZ 0.09052 0.07780 0.18378 -0.04435 -0.01894 29 14 H 1S 0.18049 0.01305 0.16024 -0.09630 0.01493 30 15 H 1S 0.18057 0.10473 0.17807 -0.01460 -0.01703 31 16 C 1S -0.12882 -0.06478 -0.29107 -0.01090 0.10044 32 1PX -0.03370 -0.01649 0.14408 -0.11874 0.15366 33 1PY 0.06990 -0.01325 -0.01900 -0.01868 0.09906 34 1PZ 0.12837 0.05834 0.12132 0.05269 -0.02618 35 17 H 1S -0.06894 -0.00037 -0.18808 0.08718 -0.11424 36 18 H 1S -0.09307 -0.06627 -0.18508 -0.05231 0.11670 37 19 C 1S -0.12276 0.00599 0.29459 -0.00774 -0.00755 38 1PX 0.01831 0.03384 0.16091 0.06871 0.00939 39 1PY -0.07108 -0.01393 0.02018 -0.03173 0.19291 40 1PZ 0.10287 0.03654 -0.06133 0.15555 0.04327 41 20 H 1S -0.07596 -0.00554 0.16591 -0.08969 -0.10391 42 21 H 1S -0.05130 0.01948 0.21169 0.04381 0.07842 43 22 C 1S 0.17457 0.03424 -0.24685 0.08790 0.01065 44 1PX 0.06704 0.06831 -0.00695 0.22163 -0.02140 45 1PY -0.00861 0.03709 0.07970 0.11767 0.02519 46 1PZ 0.02457 0.04135 -0.12398 0.06182 0.15743 47 23 H 1S 0.10393 0.02558 -0.15102 0.08008 -0.01432 48 24 H 1S 0.09172 0.05814 -0.14365 0.11382 0.10719 49 25 C 1S -0.11433 -0.17883 0.15414 -0.12951 0.07729 50 1PX 0.08987 0.00723 -0.17020 -0.22497 -0.08886 51 1PY 0.00965 0.02359 -0.04972 0.05735 -0.05358 52 1PZ -0.16635 0.05082 -0.01469 -0.07299 0.16652 53 26 C 1S 0.19896 0.10501 -0.02364 -0.00848 -0.03409 54 1PX 0.02536 -0.07576 0.03737 -0.20441 -0.23583 55 1PY -0.02490 -0.00511 -0.02098 0.08306 -0.08026 56 1PZ -0.06487 -0.19447 0.16579 0.14407 0.03082 57 27 C 1S -0.20363 0.14218 0.02025 -0.02773 -0.07739 58 1PX -0.18095 -0.03641 0.11167 -0.21685 0.14822 59 1PY 0.00602 0.01606 0.01489 0.06830 0.00454 60 1PZ 0.03002 0.17795 -0.15231 -0.18906 -0.20365 61 28 C 1S -0.06499 0.10104 -0.09200 -0.05445 0.10325 62 1PX 0.14826 0.12200 -0.04697 0.18453 0.14934 63 1PY -0.03597 -0.01020 0.02081 0.04969 -0.14837 64 1PZ -0.01629 -0.19636 0.12604 0.20734 -0.04624 65 29 H 1S 0.11971 0.10537 -0.06400 -0.17752 -0.13124 66 30 C 1S 0.26046 -0.04494 -0.16161 -0.00702 0.01196 67 1PX -0.09484 0.08284 0.03904 0.26330 -0.14232 68 1PY 0.01095 0.02942 0.04297 0.00588 0.00584 69 1PZ 0.02028 0.22427 -0.14234 -0.11554 -0.13829 70 31 H 1S -0.10636 0.14973 -0.05331 -0.18855 -0.12668 71 32 C 1S -0.06328 -0.23613 0.09474 -0.11961 -0.07630 72 1PX 0.08610 -0.11125 0.02712 0.22511 0.05966 73 1PY -0.02644 0.11063 0.03553 -0.00260 -0.14827 74 1PZ 0.19441 -0.04936 -0.03114 -0.00196 0.18933 75 33 H 1S -0.05199 0.11884 -0.09885 -0.20508 0.04792 76 34 H 1S 0.15120 0.05542 -0.15219 -0.17581 0.00954 16 17 18 19 20 O O O O O Eigenvalues -- -0.61482 -0.58298 -0.56891 -0.56477 -0.55765 1 1 C 1S -0.00059 -0.02042 -0.00270 0.00408 0.02807 2 1PX 0.18771 0.15960 -0.01864 0.08722 0.11822 3 1PY -0.00519 0.03200 -0.06377 0.25711 0.03569 4 1PZ 0.05035 0.07650 -0.06695 0.13379 -0.07872 5 2 H 1S -0.03765 -0.01939 -0.04243 0.02788 -0.07894 6 3 H 1S -0.11171 -0.13330 0.05349 -0.16497 -0.00737 7 4 C 1S -0.01510 0.02770 0.01046 0.02174 -0.03246 8 1PX 0.14508 -0.00535 -0.10393 -0.14197 0.17177 9 1PY -0.10020 -0.04522 0.11785 -0.18659 -0.15743 10 1PZ 0.02389 -0.04945 0.09034 0.21296 0.06988 11 5 H 1S -0.02430 0.04030 -0.05986 -0.18822 -0.07129 12 6 H 1S -0.11428 -0.01749 0.14014 0.04610 -0.15992 13 7 C 1S 0.01842 -0.13173 0.01034 -0.09948 0.03337 14 1PX -0.09005 0.00708 -0.03559 -0.10484 -0.20126 15 1PY -0.09212 -0.05094 0.15009 -0.22259 -0.04275 16 1PZ -0.11055 -0.08324 0.20685 0.16820 0.01582 17 8 H 1S 0.03988 0.03592 -0.14632 0.01963 -0.04965 18 9 H 1S -0.05526 -0.10694 0.11780 0.11989 0.05406 19 10 C 1S -0.00622 0.07066 -0.00067 0.02400 0.01330 20 1PX 0.05026 -0.01746 -0.14168 0.14989 -0.13612 21 1PY 0.07669 0.12673 -0.00433 0.25671 0.25465 22 1PZ -0.14832 0.01145 0.25040 0.14368 -0.02511 23 11 H 1S -0.04666 0.10783 0.15572 0.17756 0.15835 24 12 H 1S 0.11723 0.05831 -0.16771 -0.01514 0.10135 25 13 C 1S -0.00116 -0.04535 -0.02318 0.00112 -0.04384 26 1PX 0.07632 -0.04079 0.01661 -0.05512 0.25140 27 1PY 0.13836 -0.09981 -0.10051 0.21164 0.10555 28 1PZ -0.15602 0.11679 0.14182 0.06442 -0.04484 29 14 H 1S 0.10195 -0.09297 -0.05379 0.09385 0.15912 30 15 H 1S -0.14202 0.10273 0.12056 -0.04178 -0.08030 31 16 C 1S 0.01808 -0.03225 0.08917 -0.00135 0.03160 32 1PX 0.02747 0.00866 0.05209 -0.05922 0.19973 33 1PY 0.25141 -0.23933 -0.09006 -0.08292 0.05593 34 1PZ -0.11018 0.13196 -0.02360 -0.18757 0.05729 35 17 H 1S -0.10114 0.09650 0.02497 0.09937 -0.11843 36 18 H 1S 0.18279 -0.19648 0.01770 0.06690 0.02930 37 19 C 1S -0.02489 0.04119 -0.05312 -0.02198 -0.02170 38 1PX 0.21506 -0.12649 -0.14598 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0.17491 -0.06027 -0.07632 -0.20505 59 1PY -0.06739 0.12106 -0.10022 0.12040 0.02708 60 1PZ 0.04782 0.06727 0.21396 -0.00326 0.02932 61 28 C 1S -0.13287 -0.05455 -0.10693 0.04301 0.01263 62 1PX 0.17560 0.20813 -0.07774 0.04088 -0.06900 63 1PY -0.00221 0.06836 -0.00729 0.12394 0.05868 64 1PZ 0.09115 -0.03526 0.31596 -0.00552 0.05412 65 29 H 1S 0.16433 0.08104 0.16699 -0.05232 -0.10635 66 30 C 1S -0.12516 -0.04814 -0.11011 -0.02559 0.02070 67 1PX 0.01556 -0.09583 0.14844 0.14962 0.12144 68 1PY 0.04727 0.13834 -0.08339 0.15569 -0.00576 69 1PZ -0.15514 -0.10667 -0.11305 -0.02423 0.23452 70 31 H 1S 0.13327 0.09976 0.20007 -0.03540 -0.05908 71 32 C 1S 0.11205 0.06722 0.19083 -0.03650 -0.05224 72 1PX -0.05381 -0.04349 0.04330 0.14065 -0.04964 73 1PY 0.11617 0.13556 -0.12571 0.17707 0.11309 74 1PZ 0.09951 0.17371 -0.14892 -0.00157 -0.20222 75 33 H 1S -0.17673 -0.07467 -0.24369 0.00238 -0.01263 76 34 H 1S -0.15750 -0.04950 -0.18889 -0.10003 0.08447 21 22 23 24 25 O O O O O Eigenvalues -- -0.53614 -0.52416 -0.51401 -0.50121 -0.48423 1 1 C 1S -0.01610 -0.01566 0.02119 0.03007 -0.03132 2 1PX 0.00051 0.02507 -0.27615 0.18483 -0.10235 3 1PY 0.01582 0.03693 -0.13664 -0.10901 -0.20643 4 1PZ 0.28147 -0.21028 -0.02274 0.15785 0.20983 5 2 H 1S 0.19465 -0.15059 0.10855 0.07387 0.20566 6 3 H 1S -0.17643 0.08885 0.19772 -0.15052 -0.04414 7 4 C 1S 0.01659 0.00441 -0.04668 0.01881 -0.02048 8 1PX -0.04519 -0.04040 0.21003 0.26199 0.00256 9 1PY 0.07486 -0.07883 0.09725 -0.01799 0.28372 10 1PZ 0.20592 -0.24232 -0.08469 0.00232 0.07602 11 5 H 1S -0.13917 0.16644 0.08354 0.03609 -0.02026 12 6 H 1S 0.12992 -0.08920 -0.10767 -0.13777 0.17504 13 7 C 1S -0.02016 -0.03303 0.10332 -0.02287 -0.01026 14 1PX -0.03411 0.11007 -0.06226 -0.15752 0.01715 15 1PY 0.00475 -0.05268 0.02201 0.14183 -0.01118 16 1PZ -0.06851 0.07956 -0.17780 -0.17343 -0.14442 17 8 H 1S 0.01688 0.04104 0.07021 -0.08293 0.10865 18 9 H 1S -0.05758 0.05604 -0.08121 -0.16402 -0.10813 19 10 C 1S -0.00045 0.00740 -0.04937 -0.00598 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-0.06692 59 1PY -0.10203 -0.00213 -0.00721 -0.10720 0.12344 60 1PZ 0.31927 0.10442 0.07976 -0.13127 -0.02865 61 28 C 1S 0.05124 0.01255 0.01493 0.00594 -0.01888 62 1PX 0.07757 0.17656 0.18585 0.07375 -0.19169 63 1PY 0.03722 0.05875 -0.00986 -0.05665 0.15446 64 1PZ 0.25286 0.14898 0.15158 -0.12462 -0.01895 65 29 H 1S -0.21420 -0.18223 -0.04305 -0.16067 0.07776 66 30 C 1S -0.08068 0.03311 0.00784 -0.02780 -0.01552 67 1PX -0.18504 -0.26787 -0.00727 0.02669 0.05730 68 1PY -0.04767 0.03431 -0.02905 -0.11391 0.04382 69 1PZ 0.18006 0.21147 -0.08291 0.01088 0.11007 70 31 H 1S 0.28085 0.07590 0.05764 -0.06292 -0.06093 71 32 C 1S 0.02372 -0.03490 -0.03620 -0.02776 0.01078 72 1PX 0.02554 0.00086 0.15075 -0.22417 -0.01405 73 1PY -0.02504 0.05736 -0.10367 0.03074 0.03623 74 1PZ -0.11589 -0.03995 0.06005 0.04877 -0.13287 75 33 H 1S -0.17701 -0.15470 -0.15627 0.07203 0.05412 76 34 H 1S 0.16371 0.27147 -0.03723 -0.01889 0.03981 26 27 28 29 30 O O O O O Eigenvalues -- -0.47459 -0.45989 -0.45568 -0.44863 -0.43791 1 1 C 1S 0.04228 0.02195 0.00117 0.03421 -0.00256 2 1PX -0.01539 0.14986 -0.06265 0.18567 -0.09768 3 1PY 0.32875 -0.02517 0.05560 -0.18687 0.01907 4 1PZ 0.12708 -0.09605 0.26494 0.15951 0.05327 5 2 H 1S 0.08589 -0.11552 0.22175 0.09459 0.08969 6 3 H 1S -0.12713 -0.00631 -0.14939 -0.14844 0.01173 7 4 C 1S 0.02380 0.03490 0.02053 -0.01092 0.02960 8 1PX 0.03393 0.09121 0.08449 0.00843 0.20703 9 1PY -0.31005 -0.05133 -0.06602 0.15376 -0.04378 10 1PZ 0.11365 0.11769 -0.20094 -0.10371 0.06784 11 5 H 1S -0.12921 -0.08112 0.18257 0.10899 -0.02758 12 6 H 1S -0.14942 -0.02709 -0.14376 0.04641 -0.10816 13 7 C 1S -0.00260 0.03623 0.02682 -0.04868 0.00454 14 1PX 0.01324 -0.12738 0.10830 0.07399 -0.16802 15 1PY 0.03403 0.11994 -0.04274 0.20818 0.04546 16 1PZ -0.19580 0.04608 -0.10641 0.00952 -0.13779 17 8 H 1S 0.02274 -0.16119 0.08487 -0.11069 -0.01062 18 9 H 1S -0.17252 0.03525 -0.08713 -0.05039 -0.11935 19 10 C 1S 0.05141 0.00681 0.01662 0.02969 -0.02098 20 1PX -0.02118 0.19642 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-0.10072 0.05235 0.02103 6 3 H 1S -0.08708 0.03337 -0.02617 0.07283 0.04696 7 4 C 1S 0.10549 -0.14806 0.16073 -0.10241 -0.04605 8 1PX 0.03962 0.14642 0.03966 -0.03604 0.13389 9 1PY -0.00760 -0.11344 0.06148 -0.09768 -0.16675 10 1PZ 0.05943 0.05423 -0.11593 0.17374 -0.06937 11 5 H 1S -0.02981 0.14425 -0.20876 0.20608 -0.01183 12 6 H 1S -0.06660 0.21785 -0.08478 0.04646 0.19628 13 7 C 1S 0.03297 -0.15535 -0.02049 -0.08111 -0.05501 14 1PX 0.14981 -0.10051 0.05122 0.06074 -0.05704 15 1PY -0.00538 -0.05011 -0.02161 0.08183 0.22814 16 1PZ 0.06772 0.06542 0.09462 -0.28264 0.19101 17 8 H 1S -0.07175 0.13862 0.02910 -0.02517 0.23187 18 9 H 1S -0.06415 0.04365 -0.05987 0.28950 -0.07007 19 10 C 1S -0.19440 0.29094 -0.12756 -0.03457 -0.13253 20 1PX -0.06080 -0.11469 -0.12260 -0.07722 0.11806 21 1PY -0.04228 0.05057 -0.05378 0.12251 -0.03536 22 1PZ -0.06390 -0.10351 0.04611 0.15846 -0.22325 23 11 H 1S 0.17687 -0.19942 0.06230 -0.14292 0.24593 24 12 H 1S 0.09979 -0.30385 0.13793 0.09824 -0.05233 25 13 C 1S 0.13245 0.15950 0.18876 0.16849 -0.07678 26 1PX -0.06058 0.20039 -0.00384 -0.04988 -0.19214 27 1PY 0.11672 0.05298 0.08255 -0.15218 -0.19287 28 1PZ -0.01577 -0.00675 -0.17076 0.03991 0.14607 29 14 H 1S -0.13117 -0.24569 -0.16968 0.00245 0.24789 30 15 H 1S -0.03234 -0.08626 0.00781 -0.21428 -0.12430 31 16 C 1S 0.02506 -0.27150 -0.05570 0.06710 -0.02062 32 1PX 0.09967 -0.00227 0.12822 0.08040 0.21214 33 1PY -0.08340 -0.12566 -0.20440 0.03201 0.27826 34 1PZ 0.00884 0.15191 -0.09411 -0.25839 -0.04019 35 17 H 1S 0.02046 0.13942 -0.00039 -0.00872 0.24384 36 18 H 1S 0.01691 0.35200 0.06229 -0.22348 -0.15935 37 19 C 1S -0.03890 -0.06486 -0.27777 -0.04949 -0.08710 38 1PX 0.12275 -0.13679 -0.03865 0.03512 -0.19100 39 1PY -0.03233 0.05693 0.05381 0.01202 -0.15569 40 1PZ 0.03860 -0.02569 0.27690 0.19411 0.03604 41 20 H 1S 0.02801 0.05582 0.38704 0.14671 0.04162 42 21 H 1S -0.04509 0.11254 0.14216 -0.02334 0.22672 43 22 C 1S -0.00953 -0.02127 -0.15276 -0.11750 -0.13619 44 1PX -0.11440 0.09046 0.00182 -0.11707 0.03228 45 1PY 0.06738 0.01612 -0.01894 -0.05876 0.02942 46 1PZ 0.02554 -0.03879 -0.17200 -0.10169 0.01864 47 23 H 1S 0.10216 -0.01913 0.08799 0.09790 0.08683 48 24 H 1S -0.02868 0.03624 0.22224 0.17119 0.06799 49 25 C 1S -0.05352 -0.04421 0.03367 -0.11205 0.01222 50 1PX -0.00171 0.12828 0.06188 0.00527 0.11004 51 1PY -0.02547 0.01009 0.01324 0.03409 0.01113 52 1PZ -0.07740 -0.02496 -0.09978 0.01881 0.04336 53 26 C 1S -0.09847 -0.05416 0.06965 -0.07567 0.00562 54 1PX 0.32461 -0.00158 -0.22364 0.10690 -0.01209 55 1PY -0.02458 -0.02251 -0.02055 0.01194 -0.03189 56 1PZ -0.11316 0.06808 -0.11367 0.17418 0.02327 57 27 C 1S 0.11478 0.04941 0.02715 -0.03518 -0.00296 58 1PX -0.22051 0.00287 0.12947 0.16243 -0.04330 59 1PY 0.06864 0.02121 -0.01250 -0.01722 0.00427 60 1PZ -0.24581 -0.11177 0.04432 -0.03206 -0.04306 61 28 C 1S 0.08159 -0.00759 -0.09440 -0.00743 0.01828 62 1PX 0.29774 0.06480 -0.21549 0.22823 -0.04239 63 1PY -0.00965 0.00464 0.04315 -0.05091 0.00257 64 1PZ 0.26440 0.10319 0.06372 -0.08076 0.07192 65 29 H 1S -0.16194 0.06812 -0.03091 0.09448 0.00243 66 30 C 1S -0.08716 0.01265 0.04580 0.17388 -0.04036 67 1PX -0.30468 -0.05186 0.07365 0.03141 0.01938 68 1PY 0.00435 0.00734 -0.00857 -0.00016 0.00752 69 1PZ 0.12153 -0.02986 -0.03230 -0.00081 -0.04878 70 31 H 1S 0.17330 0.05010 -0.09124 -0.00354 0.04319 71 32 C 1S 0.02188 -0.02680 -0.06870 0.05538 -0.02403 72 1PX -0.05687 -0.12328 0.00535 -0.04643 -0.10779 73 1PY 0.05399 0.01181 0.00976 0.01996 0.03302 74 1PZ 0.04919 -0.02477 0.03437 -0.20759 0.05550 75 33 H 1S 0.23012 0.09694 0.04718 0.01429 0.02159 76 34 H 1S -0.16839 -0.02070 0.03079 -0.10678 0.06505 71 72 73 74 75 V V V V V Eigenvalues -- 0.20463 0.21060 0.21140 0.21300 0.21555 1 1 C 1S -0.01974 -0.01217 -0.00488 -0.07515 0.02585 2 1PX -0.11284 0.04907 0.00355 -0.06232 0.00756 3 1PY 0.04046 -0.00186 -0.00159 0.04156 -0.01129 4 1PZ 0.13108 0.03273 -0.07645 -0.19998 0.08009 5 2 H 1S -0.09433 -0.00096 0.04414 0.15408 -0.05721 6 3 H 1S 0.03867 0.04597 -0.03368 -0.07506 0.02295 7 4 C 1S 0.05525 -0.09261 0.00286 -0.03295 0.06259 8 1PX 0.09981 -0.01973 -0.05757 -0.01127 -0.10094 9 1PY -0.04309 -0.05768 0.03791 -0.01825 0.08599 10 1PZ -0.15671 0.06554 0.06080 0.11590 -0.05385 11 5 H 1S -0.15050 0.10418 0.04035 0.10100 -0.07517 12 6 H 1S 0.07532 0.05801 -0.06259 -0.00872 -0.10915 13 7 C 1S 0.02597 -0.16433 0.07472 0.00125 0.28116 14 1PX -0.02113 -0.08266 0.07816 0.06635 0.12488 15 1PY 0.04428 0.11877 -0.07926 -0.00821 -0.17513 16 1PZ 0.20270 -0.20485 -0.10770 -0.11529 -0.00061 17 8 H 1S 0.07751 0.11602 -0.18651 -0.10032 -0.38508 18 9 H 1S -0.17045 0.25861 0.02587 0.08652 -0.20077 19 10 C 1S -0.08681 -0.17926 0.00177 -0.03969 0.03718 20 1PX 0.04983 0.03978 -0.04599 -0.01670 -0.03378 21 1PY -0.08965 -0.19485 0.08317 0.03161 0.20041 22 1PZ -0.08224 0.24667 0.08016 0.08612 0.00305 23 11 H 1S 0.15688 0.09920 -0.09042 -0.03552 -0.12591 24 12 H 1S 0.02715 0.33217 0.02523 0.07003 -0.08034 25 13 C 1S -0.06475 -0.20952 -0.00245 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0.09583 0.00987 65 29 H 1S 0.08109 0.05689 -0.13647 -0.02269 0.06968 66 30 C 1S 0.19176 0.01385 -0.19615 -0.04122 0.14293 67 1PX 0.22799 -0.15036 0.03400 0.36526 -0.03618 68 1PY -0.02130 0.02704 0.01178 -0.11822 0.02355 69 1PZ 0.13526 -0.09966 -0.09584 0.32829 -0.05328 70 31 H 1S 0.10042 -0.05347 0.12286 0.12457 -0.09977 71 32 C 1S 0.16839 -0.05036 0.00202 0.12003 -0.00148 72 1PX -0.03526 0.01951 -0.00833 -0.08632 0.02209 73 1PY -0.01637 -0.00404 0.01188 0.02366 0.01343 74 1PZ -0.13152 -0.14862 0.13870 0.46052 -0.20705 75 33 H 1S -0.11880 0.05395 -0.12083 -0.07433 0.09033 76 34 H 1S -0.08597 -0.02819 0.18783 0.00316 -0.06821 76 V Eigenvalues -- 0.22539 1 1 C 1S -0.10685 2 1PX -0.03962 3 1PY 0.04913 4 1PZ 0.00355 5 2 H 1S 0.04859 6 3 H 1S 0.05453 7 4 C 1S -0.01558 8 1PX 0.01991 9 1PY -0.05212 10 1PZ 0.00722 11 5 H 1S 0.01830 12 6 H 1S 0.03881 13 7 C 1S -0.04568 14 1PX -0.02539 15 1PY 0.03269 16 1PZ 0.00327 17 8 H 1S 0.07034 18 9 H 1S 0.02622 19 10 C 1S -0.00348 20 1PX 0.00353 21 1PY 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0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.153023 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.923201 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.917775 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.198099 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.881436 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.925334 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.155925 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.922093 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.916336 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.116806 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.910652 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911248 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.091749 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 4.118234 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 4.125253 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.149584 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.860466 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146069 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 31 H 0.866995 0.000000 0.000000 0.000000 32 C 0.000000 4.057616 0.000000 0.000000 33 H 0.000000 0.000000 0.858235 0.000000 34 H 0.000000 0.000000 0.000000 0.869907 Mulliken atomic charges: 1 1 C -0.123989 2 H 0.087544 3 H 0.089491 4 C -0.154900 5 H 0.080026 6 H 0.085876 7 C -0.198099 8 H 0.123646 9 H 0.088798 10 C -0.159488 11 H 0.079056 12 H 0.078076 13 C -0.153023 14 H 0.076799 15 H 0.082225 16 C -0.198099 17 H 0.118564 18 H 0.074666 19 C -0.155925 20 H 0.077907 21 H 0.083664 22 C -0.116806 23 H 0.089348 24 H 0.088752 25 C -0.091749 26 C -0.118234 27 C -0.125253 28 C -0.149584 29 H 0.139534 30 C -0.146069 31 H 0.133005 32 C -0.057616 33 H 0.141765 34 H 0.130093 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053046 2 H 0.000000 3 H 0.000000 4 C 0.011002 5 H 0.000000 6 H 0.000000 7 C 0.014345 8 H 0.000000 9 H 0.000000 10 C -0.002356 11 H 0.000000 12 H 0.000000 13 C 0.006000 14 H 0.000000 15 H 0.000000 16 C -0.004868 17 H 0.000000 18 H 0.000000 19 C 0.005646 20 H 0.000000 21 H 0.000000 22 C 0.061294 23 H 0.000000 24 H 0.000000 25 C -0.091749 26 C 0.021300 27 C 0.007752 28 C -0.007819 29 H 0.000000 30 C -0.015976 31 H 0.000000 32 C -0.057616 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0421 Y= 0.1546 Z= -0.0248 Tot= 0.1622 N-N= 5.408658713731D+02 E-N=-9.044967530365D+02 KE=-1.248879004510D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.568876 -2.647955 2 O -1.385470 -2.440370 3 O -1.349338 -2.417032 4 O -1.208032 -2.245840 5 O -1.181323 -2.258715 6 O -1.122938 -2.215750 7 O -0.993579 -2.014314 8 O -0.980051 -1.968162 9 O -0.877446 -1.870148 10 O -0.859646 -1.797579 11 O -0.828070 -1.784413 12 O -0.770588 -1.685912 13 O -0.763234 -1.641905 14 O -0.629982 -1.554755 15 O -0.624631 -1.543541 16 O -0.614815 -1.513094 17 O -0.582982 -1.503853 18 O -0.568913 -1.438265 19 O -0.564767 -1.534363 20 O -0.557645 -1.500140 21 O -0.536142 -1.363948 22 O -0.524156 -1.395824 23 O -0.514012 -1.425263 24 O -0.501214 -1.408849 25 O -0.484233 -1.419419 26 O -0.474593 -1.454263 27 O -0.459894 -1.305080 28 O -0.455683 -1.304655 29 O -0.448632 -1.454357 30 O -0.437907 -1.314876 31 O -0.432665 -1.337908 32 O -0.426952 -1.224997 33 O -0.422162 -1.437022 34 O -0.415197 -1.303528 35 O -0.401859 -1.219111 36 O -0.394906 -1.385880 37 O -0.350373 -1.583002 38 O -0.321795 -1.529863 39 V 0.013036 -1.479937 40 V 0.022335 -1.502951 41 V 0.095896 -1.444686 42 V 0.136624 -1.403574 43 V 0.140172 -1.154061 44 V 0.141752 -1.252021 45 V 0.145946 -1.219594 46 V 0.146512 -1.200700 47 V 0.150082 -1.271772 48 V 0.153394 -1.106273 49 V 0.154638 -1.101222 50 V 0.156529 -1.132113 51 V 0.163667 -1.171843 52 V 0.166740 -1.124755 53 V 0.168479 -1.158904 54 V 0.169913 -1.031254 55 V 0.171620 -1.090287 56 V 0.173411 -1.059211 57 V 0.180658 -1.031848 58 V 0.182711 -1.039964 59 V 0.184010 -0.886604 60 V 0.184443 -1.014487 61 V 0.185970 -1.092188 62 V 0.188658 -1.035009 63 V 0.189452 -1.076490 64 V 0.190911 -1.002012 65 V 0.192131 -0.906966 66 V 0.193563 -1.158999 67 V 0.195145 -0.934828 68 V 0.196774 -1.042821 69 V 0.201942 -1.051765 70 V 0.203344 -0.991623 71 V 0.204634 -1.215317 72 V 0.210600 -0.948719 73 V 0.211403 -1.176943 74 V 0.213002 -1.256504 75 V 0.215552 -0.938550 76 V 0.225387 -1.274923 Total kinetic energy from orbitals=-1.248879004510D+02 Leave Link 601 at Fri May 8 10:21:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Fri May 8 10:21:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.7547712230 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 34 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri May 8 10:21:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.305D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:21:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:21:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_peticycl o_exc_cas_gdv_1.chk Guess basis will be translated and rotated to current coordinates. 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) 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) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri May 8 10:21:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Fri May 8 10:21:19 2009, MaxMem= 157286400 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-05 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals 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. Defining IBUGAM 2ND ORD PT ENERGY CV -0.001732 CU -0.017268 UV -0.010314 TOTAL -230.705508 ITN= 1 MaxIt= 64 E= -230.6761948708 DE=-2.31D+02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 27 24 Step scaled by 0.2403403566621378 ITN= 2 MaxIt= 64 E= -230.7056844440 DE=-2.95D-02 Acc= 1.00D-05 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7200890701 DE=-1.44D-02 Acc= 1.00D-05 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7353304098 DE=-1.52D-02 Acc= 1.00D-05 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7383410393 DE=-3.01D-03 Acc= 1.00D-05 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7387765201 DE=-4.35D-04 Acc= 1.00D-05 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7389091923 DE=-1.33D-04 Acc= 1.00D-05 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7389448334 DE=-3.56D-05 Acc= 1.00D-05 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7389636290 DE=-1.88D-05 Acc= 1.00D-05 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7389823243 DE=-1.87D-05 Acc= 1.00D-05 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7389879986 DE=-5.67D-06 Acc= 1.00D-05 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7389899073 ( 1) 0.9375505 ( 3)-0.1647093 ( 31)-0.1438328 ( 17) 0.1381701 ( 13)-0.1161507 ( 36) 0.1112864 ( 64) 0.1074743 ( 60)-0.0403858 ( 101)-0.0398282 ( 29)-0.0395127 ( 42)-0.0363930 ( 67) 0.0346289 ( 69)-0.0333303 ( 14)-0.0326920 ( 11)-0.0321921 ( 40)-0.0321572 ( 78)-0.0291754 ( 105)-0.0268179 ( 142)-0.0250505 ( 135) 0.0147232 ( 57)-0.0140136 ( 171) 0.0137990 ( 53)-0.0133881 ( 160) 0.0122764 ( 50)-0.0113832 ( 80) 0.0111133 ( 51)-0.0110609 ( 145) 0.0107200 ( 91) 0.0105435 ( 84) 0.0105069 ( 86)-0.0100774 ( 116) 0.0098392 ( 163)-0.0096715 ( 98) 0.0095414 ( 133) 0.0081408 ( 110) 0.0079323 ( 26) 0.0078897 ( 131)-0.0073716 ( 45) 0.0072391 ( 28)-0.0069893 ( 122)-0.0067959 ( 146) 0.0066894 ( 49)-0.0065919 ( 55)-0.0063288 ( 126)-0.0062297 ( 93) 0.0061155 ( 46)-0.0058171 ( 121)-0.0057755 ( 21) 0.0055940 ( 82) 0.0054700 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195970D+01 2 0.200233D-04 0.190188D+01 3 -0.455350D-04 0.340663D-05 0.188771D+01 4 0.171407D-04 0.773130D-04 0.426250D-04 0.113291D+00 5 -0.111236D-04 -0.107927D-03 0.823930D-04 0.273302D-05 0.993143D-01 6 -0.386301D-04 -0.620425D-06 0.227076D-04 -0.433933D-04 -0.225576D-04 6 6 0.381085D-01 MCSCF converged. Leave Link 510 at Fri May 8 10:21:41 2009, MaxMem= 157286400 cpu: 21.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S 0.00004 -0.00005 0.00004 -0.00018 -0.00002 2 2S -0.00039 0.00003 0.00038 0.00133 -0.00014 3 2 H 1S -0.00002 -0.00008 -0.00018 0.00004 -0.00004 4 2S 0.00051 0.00040 0.00122 0.00031 0.00014 5 3 C 1S 0.16837 0.17358 0.96438 0.00080 -0.05244 6 2S 0.00470 0.00474 0.02707 -0.00022 -0.00164 7 2PX 0.00002 0.00004 -0.00033 0.00007 0.00015 8 2PY -0.00004 0.00004 0.00005 -0.00005 0.00000 9 2PZ 0.00003 0.00012 -0.00005 0.00002 -0.00010 10 3S 0.00131 0.00122 -0.01537 0.00244 0.00561 11 3PX -0.00115 -0.00058 0.00292 -0.00135 -0.00198 12 3PY -0.00015 -0.00006 0.00061 -0.00024 -0.00023 13 3PZ -0.00090 -0.00135 0.00078 -0.00025 0.00116 14 4XX -0.00050 -0.00054 -0.00178 -0.00002 -0.00016 15 4YY -0.00046 -0.00051 -0.00222 -0.00012 0.00003 16 4ZZ -0.00055 -0.00070 -0.00141 -0.00003 -0.00033 17 4XY 0.00003 0.00001 0.00011 0.00000 -0.00003 18 4XZ -0.00008 -0.00004 -0.00006 -0.00001 0.00007 19 4YZ -0.00004 -0.00005 0.00003 0.00000 0.00006 20 4 C 1S 0.40974 0.87780 -0.22991 0.00669 0.00240 21 2S 0.01161 0.02444 -0.00659 0.00012 -0.00004 22 2PX -0.00021 -0.00005 0.00001 -0.00001 0.00001 23 2PY 0.00001 0.00007 0.00005 -0.00002 0.00000 24 2PZ 0.00008 0.00012 -0.00022 -0.00002 -0.00001 25 3S -0.01002 -0.00928 0.00911 -0.00244 -0.00130 26 3PX 0.00258 0.00031 -0.00088 0.00062 0.00051 27 3PY -0.00050 -0.00014 0.00037 0.00001 -0.00022 28 3PZ -0.00126 -0.00093 0.00292 -0.00092 -0.00038 29 4XX -0.00030 -0.00176 0.00004 0.00017 0.00002 30 4YY -0.00086 -0.00215 0.00041 0.00000 -0.00003 31 4ZZ -0.00055 -0.00173 -0.00006 0.00004 0.00015 32 4XY -0.00006 -0.00005 -0.00004 -0.00004 0.00003 33 4XZ 0.00007 0.00002 -0.00017 -0.00002 0.00001 34 4YZ 0.00005 0.00006 -0.00006 0.00003 -0.00001 35 5 C 1S 0.00825 0.00689 0.05138 0.00761 0.97446 36 2S 0.00026 0.00002 0.00128 0.00016 0.02790 37 2PX -0.00003 0.00000 -0.00007 -0.00003 -0.00007 38 2PY -0.00001 0.00002 0.00007 -0.00003 0.00008 39 2PZ 0.00002 0.00006 0.00016 0.00001 -0.00023 40 3S -0.00117 0.00029 0.00537 -0.00214 -0.01401 41 3PX 0.00071 0.00035 0.00036 0.00021 0.00055 42 3PY -0.00019 -0.00009 0.00032 -0.00001 -0.00051 43 3PZ 0.00048 -0.00022 -0.00254 0.00112 0.00222 44 4XX -0.00008 -0.00006 -0.00050 0.00012 -0.00170 45 4YY -0.00001 -0.00009 -0.00024 -0.00001 -0.00254 46 4ZZ -0.00001 0.00003 -0.00044 0.00002 -0.00198 47 4XY 0.00003 0.00001 -0.00007 -0.00003 -0.00005 48 4XZ 0.00001 -0.00002 0.00011 0.00007 -0.00008 49 4YZ 0.00001 0.00001 0.00001 -0.00003 -0.00011 50 6 C 1S -0.88829 0.43486 0.07699 -0.08483 0.00150 51 2S -0.02503 0.01204 0.00218 -0.00255 -0.00008 52 2PX -0.00014 -0.00010 0.00003 0.00009 -0.00002 53 2PY -0.00005 0.00008 -0.00003 0.00004 0.00003 54 2PZ -0.00025 0.00002 0.00002 -0.00021 -0.00001 55 3S 0.01466 -0.00157 -0.00460 0.00655 0.00130 56 3PX 0.00166 0.00121 -0.00083 -0.00026 0.00033 57 3PY 0.00032 -0.00006 -0.00003 0.00033 0.00004 58 3PZ 0.00253 0.00024 -0.00171 0.00256 0.00068 59 4XX 0.00135 -0.00121 0.00010 -0.00023 0.00000 60 4YY 0.00207 -0.00116 -0.00014 0.00006 -0.00006 61 4ZZ 0.00150 -0.00101 -0.00003 -0.00021 0.00002 62 4XY 0.00010 0.00000 -0.00002 0.00012 -0.00001 63 4XZ 0.00004 -0.00002 0.00004 0.00015 -0.00003 64 4YZ -0.00011 0.00003 0.00003 -0.00006 0.00000 65 7 H 1S -0.00009 -0.00022 0.00002 -0.00003 -0.00002 66 2S 0.00037 0.00147 0.00000 -0.00008 -0.00005 67 8 C 1S -0.00283 0.00089 0.00276 0.06788 0.19530 68 2S -0.00001 -0.00013 0.00001 0.00171 0.00531 69 2PX 0.00000 -0.00002 0.00001 0.00005 -0.00016 70 2PY 0.00000 0.00003 -0.00002 0.00005 0.00004 71 2PZ -0.00002 0.00002 0.00002 0.00018 -0.00001 72 3S 0.00119 0.00064 -0.00236 0.00525 0.00324 73 3PX 0.00087 0.00018 -0.00060 0.00033 0.00215 74 3PY 0.00007 -0.00002 0.00011 0.00023 -0.00007 75 3PZ -0.00017 -0.00030 0.00105 -0.00252 -0.00056 76 4XX 0.00006 0.00002 0.00015 -0.00048 -0.00072 77 4YY 0.00001 -0.00006 0.00000 -0.00032 -0.00064 78 4ZZ -0.00009 0.00006 0.00001 -0.00048 -0.00071 79 4XY 0.00004 -0.00001 0.00000 0.00011 0.00000 80 4XZ 0.00001 0.00000 -0.00003 -0.00010 -0.00001 81 4YZ -0.00001 0.00000 -0.00002 0.00004 0.00002 82 9 H 1S -0.00003 -0.00002 -0.00002 -0.00003 -0.00021 83 2S -0.00017 0.00008 0.00041 -0.00011 0.00146 84 10 C 1S -0.07844 0.03091 0.00663 0.98961 -0.02086 85 2S -0.00216 0.00072 -0.00005 0.02805 -0.00065 86 2PX 0.00012 -0.00003 -0.00009 0.00034 0.00003 87 2PY -0.00002 0.00006 -0.00003 -0.00002 0.00006 88 2PZ -0.00009 0.00007 0.00000 0.00008 -0.00002 89 3S -0.00391 0.00054 0.00317 -0.01501 -0.00079 90 3PX -0.00179 0.00011 0.00162 -0.00250 -0.00067 91 3PY 0.00055 0.00006 -0.00062 0.00108 0.00023 92 3PZ 0.00133 -0.00060 -0.00005 -0.00028 0.00020 93 4XX 0.00048 -0.00009 -0.00008 -0.00203 0.00010 94 4YY 0.00028 -0.00014 -0.00014 -0.00234 0.00006 95 4ZZ 0.00054 -0.00020 -0.00008 -0.00154 0.00005 96 4XY -0.00004 0.00002 -0.00001 -0.00021 0.00001 97 4XZ -0.00008 0.00000 0.00002 -0.00008 0.00009 98 4YZ 0.00008 -0.00001 -0.00002 0.00001 -0.00002 99 11 H 1S 0.00021 -0.00012 -0.00005 -0.00001 0.00002 100 2S -0.00117 0.00091 -0.00014 0.00017 0.00020 101 12 H 1S 0.00002 0.00000 -0.00003 -0.00002 -0.00003 102 2S 0.00011 0.00016 -0.00012 0.00041 0.00059 6 7 8 9 10 O O O O O Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S -0.00001 0.03421 0.00693 -0.07318 -0.06849 2 2S 0.00022 0.00408 0.00126 -0.01326 -0.02179 3 2 H 1S -0.00002 0.03051 -0.00294 0.07277 -0.06159 4 2S -0.00021 0.00416 -0.00112 0.01405 -0.02160 5 3 C 1S 0.00809 -0.08730 0.00261 -0.12903 0.06314 6 2S 0.00022 0.16398 -0.00472 0.24829 -0.12409 7 2PX -0.00009 -0.06177 0.01682 -0.03320 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0.00067 0.00596 -0.00464 0.00983 -0.01109 29 4XX -0.00001 0.00651 0.01353 -0.00266 0.00789 30 4YY -0.00004 -0.00703 -0.00826 -0.00547 0.00243 31 4ZZ -0.00002 0.00620 0.00198 0.01299 -0.01230 32 4XY -0.00002 -0.00116 -0.00198 0.00028 -0.00030 33 4XZ 0.00001 0.00094 -0.00050 0.00242 0.00036 34 4YZ -0.00001 0.00211 0.00221 0.00302 -0.00356 35 5 C 1S -0.19679 -0.10106 0.11065 -0.06200 -0.09576 36 2S -0.00597 0.18939 -0.21053 0.11837 0.18841 37 2PX 0.00021 -0.03450 0.06239 0.09537 -0.01867 38 2PY -0.00003 0.01279 -0.00492 0.00657 -0.01410 39 2PZ 0.00014 -0.05761 0.00213 -0.04974 0.07714 40 3S 0.00934 0.11615 -0.15877 0.09286 0.15837 41 3PX -0.00219 -0.00288 0.00565 0.01595 0.00980 42 3PY 0.00059 0.00085 0.00286 0.00151 -0.01032 43 3PZ -0.00227 -0.00426 -0.00762 -0.00227 0.05606 44 4XX -0.00010 0.00858 -0.01093 -0.00199 0.00357 45 4YY 0.00038 -0.00834 0.00795 -0.00435 -0.00603 46 4ZZ 0.00008 0.00538 -0.00280 0.01000 0.00679 47 4XY 0.00004 -0.00110 0.00159 0.00155 -0.00104 48 4XZ 0.00007 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-0.00039 -0.00022 0.00161 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00005 -0.00529 -0.00001 0.00000 0.00009 100 2S -0.00005 -0.01228 -0.00026 0.00000 0.00051 101 12 H 1S 0.00009 -0.00498 -0.00001 0.00000 0.00010 102 2S 0.00009 -0.01251 -0.00018 0.00000 0.00032 96 97 98 99 100 96 4XY 0.00125 97 4XZ 0.00000 0.00158 98 4YZ 0.00000 0.00000 0.00102 99 11 H 1S 0.00000 -0.00001 0.00000 0.20944 100 2S 0.00000 -0.00007 -0.00002 0.08503 0.08972 101 12 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 102 2S 0.00000 0.00008 -0.00002 0.00000 -0.00011 101 102 101 12 H 1S 0.21125 102 2S 0.08881 0.09770 Gross orbital populations: 1 1 1 H 1S 0.51844 2 2S 0.29287 3 2 H 1S 0.51571 4 2S 0.29400 5 3 C 1S 1.99656 6 2S 0.66332 7 2PX 0.70689 8 2PY 0.55147 9 2PZ 0.74148 10 3S 0.49665 11 3PX 0.36538 12 3PY 0.43698 13 3PZ 0.18259 14 4XX 0.02699 15 4YY -0.01512 16 4ZZ 0.02187 17 4XY 0.00458 18 4XZ 0.01418 19 4YZ 0.00703 20 4 C 1S 1.99655 21 2S 0.66512 22 2PX 0.72965 23 2PY 0.54626 24 2PZ 0.72487 25 3S 0.50515 26 3PX 0.24012 27 3PY 0.45074 28 3PZ 0.28553 29 4XX 0.02353 30 4YY -0.01714 31 4ZZ 0.02585 32 4XY 0.00549 33 4XZ 0.01671 34 4YZ 0.00446 35 5 C 1S 1.99656 36 2S 0.67058 37 2PX 0.76684 38 2PY 0.55587 39 2PZ 0.72912 40 3S 0.47343 41 3PX 0.17684 42 3PY 0.43408 43 3PZ 0.32117 44 4XX 0.02089 45 4YY -0.01684 46 4ZZ 0.02905 47 4XY 0.00772 48 4XZ 0.01613 49 4YZ 0.00411 50 6 C 1S 1.99655 51 2S 0.66601 52 2PX 0.72975 53 2PY 0.55228 54 2PZ 0.72844 55 3S 0.49709 56 3PX 0.21056 57 3PY 0.43760 58 3PZ 0.31900 59 4XX 0.01996 60 4YY -0.01625 61 4ZZ 0.03020 62 4XY 0.00623 63 4XZ 0.01541 64 4YZ 0.00397 65 7 H 1S 0.52980 66 2S 0.27169 67 8 C 1S 1.99656 68 2S 0.67148 69 2PX 0.75734 70 2PY 0.56232 71 2PZ 0.74279 72 3S 0.46841 73 3PX 0.22915 74 3PY 0.42512 75 3PZ 0.27137 76 4XX 0.02313 77 4YY -0.01679 78 4ZZ 0.02490 79 4XY 0.00670 80 4XZ 0.01841 81 4YZ 0.00493 82 9 H 1S 0.53158 83 2S 0.27270 84 10 C 1S 1.99656 85 2S 0.66543 86 2PX 0.69067 87 2PY 0.57422 88 2PZ 0.75771 89 3S 0.48442 90 3PX 0.38167 91 3PY 0.41743 92 3PZ 0.16684 93 4XX 0.01957 94 4YY -0.00950 95 4ZZ 0.02208 96 4XY 0.00723 97 4XZ 0.01271 98 4YZ 0.00848 99 11 H 1S 0.52912 100 2S 0.26858 101 12 H 1S 0.53274 102 2S 0.27534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.494928 0.000019 0.000512 0.002417 0.003362 -0.025270 2 H 0.000019 0.490206 0.379418 -0.027455 -0.034692 0.002188 3 C 0.000512 0.379418 4.974634 0.525690 0.528501 -0.051297 4 C 0.002417 -0.027455 0.525690 4.949037 -0.047172 0.524853 5 C 0.003362 -0.034692 0.528501 -0.047172 4.915253 -0.026930 6 C -0.025270 0.002188 -0.051297 0.524853 -0.026930 4.935942 7 H -0.000105 -0.001240 -0.029140 0.385263 0.002352 -0.030490 8 C -0.040693 0.002939 -0.056475 -0.028695 0.545832 -0.046770 9 H -0.000176 -0.001897 -0.031651 0.002592 0.387695 0.000070 10 C 0.380745 0.000480 -0.045550 -0.054226 -0.054062 0.526837 11 H -0.001288 -0.000092 0.002515 -0.029507 0.000155 0.384905 12 H -0.003141 -0.000160 0.003688 0.000097 -0.034745 0.002777 7 8 9 10 11 12 1 H -0.000105 -0.040693 -0.000176 0.380745 -0.001288 -0.003141 2 H -0.001240 0.002939 -0.001897 0.000480 -0.000092 -0.000160 3 C -0.029140 -0.056475 -0.031651 -0.045550 0.002515 0.003688 4 C 0.385263 -0.028695 0.002592 -0.054226 -0.029507 0.000097 5 C 0.002352 0.545832 0.387695 -0.054062 0.000155 -0.034745 6 C -0.030490 -0.046770 0.000070 0.526837 0.384905 0.002777 7 H 0.473244 0.000186 -0.000107 0.002833 -0.001319 0.000011 8 C 0.000186 4.919122 -0.033703 0.531677 0.002425 0.389980 9 H -0.000107 -0.033703 0.480760 0.003563 0.000011 -0.002886 10 C 0.002833 0.531677 0.003563 4.966430 -0.029213 -0.034000 11 H -0.001319 0.002425 0.000011 -0.029213 0.469223 -0.000120 12 H 0.000011 0.389980 -0.002886 -0.034000 -0.000120 0.486581 Mulliken atomic charges: 1 1 H 0.188690 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.190287 23 H 0.000000 24 H 0.000000 25 C -0.200846 26 C -0.202895 27 C -0.185548 28 C -0.196815 29 H 0.198513 30 C -0.185825 31 H 0.195729 32 C -0.195513 33 H 0.202304 34 H 0.191918 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 C -0.010559 26 C -0.004382 27 C 0.010181 28 C 0.005489 29 H 0.000000 30 C 0.006094 31 H 0.000000 32 C -0.006823 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 714.7457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0024 Y= 0.1519 Z= 0.0482 Tot= 0.1594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7825 YY= -38.7982 ZZ= -31.6162 XY= -0.5758 XZ= -0.1451 YZ= 0.0437 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6165 YY= -4.3992 ZZ= 2.7827 XY= -0.5758 XZ= -0.1451 YZ= 0.0437 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.2132 YYY= 151.4470 ZZZ= -3.7973 XYY= 11.6748 XXY= 46.4587 XXZ= -0.3994 XZZ= 8.9239 YZZ= 38.3351 YYZ= -1.2470 XYZ= 0.6597 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -281.2999 YYYY= -444.0442 ZZZZ= -264.2187 XXXY= -32.2918 XXXZ= -1.7267 YYYX= -31.8198 YYYZ= 5.1575 ZZZX= 1.8743 ZZZY= 5.0777 XXYY= -123.9722 XXZZ= -88.2556 YYZZ= -106.6285 XXYZ= 1.5791 YYXZ= -0.9696 ZZXY= -8.1218 N-N= 2.057547712230D+02 E-N=-9.489750819322D+02 KE= 2.308124577227D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 16.005307 2 O 0.000000 15.994221 3 O 0.000000 16.005205 4 O 0.000000 16.000472 5 O 0.000000 15.994745 6 O 0.000000 16.002083 7 O 0.000000 1.469809 8 O 0.000000 1.581730 9 O 0.000000 1.579856 10 O 0.000000 1.435856 11 O 0.000000 1.436324 12 O 0.000000 0.928820 13 O 0.000000 1.247643 14 O 0.000000 1.428386 15 O 0.000000 1.203146 16 O 0.000000 1.182701 17 O 0.000000 1.381527 18 O 0.000000 1.358148 19 O 0.000000 0.906326 20 O 0.000000 1.081876 21 O 0.000000 1.097773 22 V 0.000000 1.642449 23 V 0.000000 1.679758 24 V 0.000000 2.141354 25 V 0.000000 0.824567 26 V 0.000000 0.832887 27 V 0.000000 0.814084 28 V 0.000000 1.002626 29 V 0.000000 0.938287 30 V 0.000000 0.943253 31 V 0.000000 1.291979 32 V 0.000000 1.267264 33 V 0.000000 1.286193 34 V 0.000000 1.332463 35 V 0.000000 1.450805 36 V 0.000000 1.796482 37 V 0.000000 1.446110 38 V 0.000000 2.609467 39 V 0.000000 1.812009 40 V 0.000000 1.983317 41 V 0.000000 1.980187 42 V 0.000000 2.321710 43 V 0.000000 1.658862 44 V 0.000000 1.943518 45 V 0.000000 2.001642 46 V 0.000000 2.024615 47 V 0.000000 2.263999 48 V 0.000000 1.838158 49 V 0.000000 2.139704 50 V 0.000000 2.707104 51 V 0.000000 2.668794 52 V 0.000000 2.826187 53 V 0.000000 2.855744 54 V 0.000000 2.474213 55 V 0.000000 2.703669 56 V 0.000000 2.545540 57 V 0.000000 2.715935 58 V 0.000000 2.606619 59 V 0.000000 2.455816 60 V 0.000000 2.644068 61 V 0.000000 2.273589 62 V 0.000000 2.350218 63 V 0.000000 2.636004 64 V 0.000000 2.341486 65 V 0.000000 2.503824 66 V 0.000000 2.490397 67 V 0.000000 2.585959 68 V 0.000000 2.734827 69 V 0.000000 2.746972 70 V 0.000000 2.783445 71 V 0.000000 2.856890 72 V 0.000000 2.764491 73 V 0.000000 3.008985 74 V 0.000000 3.179343 75 V 0.000000 3.221116 76 V 0.000000 3.417980 77 V 0.000000 3.524700 78 V 0.000000 3.613459 79 V 0.000000 3.604209 80 V 0.000000 3.512838 81 V 0.000000 3.547110 82 V 0.000000 3.438881 83 V 0.000000 3.465484 84 V 0.000000 3.652402 85 V 0.000000 3.678820 86 V 0.000000 3.708276 87 V 0.000000 4.090433 88 V 0.000000 4.187334 89 V 0.000000 4.028433 90 V 0.000000 4.270533 91 V 0.000000 4.474439 92 V 0.000000 4.634699 93 V 0.000000 4.685329 94 V 0.000000 4.444917 95 V 0.000000 5.068542 96 V 0.000000 5.175756 97 V 0.000000 10.185459 98 V 0.000000 10.250427 99 V 0.000000 10.247964 100 V 0.000000 10.101459 101 V 0.000000 10.193053 102 V 0.000000 10.268897 Total kinetic energy from orbitals= 2.306439070051D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 8 10:21:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Fri May 8 10:21:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.705166618 ECS= 2.402082879 EG= 0.201309819 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 89.308559315 EAtT= 31.284421835 There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 120.5929811500 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Fri May 8 10:21:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Fri May 8 10:21:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 8 10:21:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_peticycl o_exc_cas_gdv_1.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri May 8 10:21:42 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882390. IEnd= 80165 IEndB= 80165 NGot= 157286400 MDV= 157221567 LenX= 157221567 LenY= 157220226 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.657689344892418E-01 DIIS: error= 1.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.657689344892418E-01 IErMin= 1 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 3.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=5.40D-06 MaxDP=2.95D-05 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=5.40D-06 MaxDP=2.95D-05 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.657689344892E-01 A.U. after 2 cycles Convg = 0.5397D-05 -V/T = 1.0013 KE=-4.965052326990D+01 PE=-1.705093348526D+02 EE= 9.963264590698D+01 Leave Link 502 at Fri May 8 10:21:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.46701 -1.17084 -1.15076 -0.85329 -0.84788 Alpha occ. eigenvalues -- -0.66117 -0.60123 -0.56728 -0.52942 -0.51665 Alpha occ. eigenvalues -- -0.51088 -0.44202 -0.42478 -0.35827 -0.34579 Alpha virt. eigenvalues -- 0.01449 0.02262 0.09934 0.15110 0.15229 Alpha virt. eigenvalues -- 0.15611 0.16031 0.17025 0.17669 0.18742 Alpha virt. eigenvalues -- 0.19221 0.20399 0.20838 0.21221 0.22614 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.46701 -1.17084 -1.15076 -0.85329 -0.84788 1 1 H 1S 0.09911 0.01391 -0.18289 -0.16322 -0.14117 2 2 H 1S 0.09025 -0.00696 0.18323 -0.15282 -0.16062 3 3 C 1S 0.36300 -0.00593 0.50836 -0.28627 -0.27500 4 1PX -0.12079 0.02781 -0.02212 -0.10409 -0.03822 5 1PY -0.01320 0.00033 -0.01755 -0.01707 -0.01477 6 1PZ -0.00355 -0.20476 -0.00781 0.21007 -0.25440 7 4 C 1S 0.34034 0.43738 0.28600 -0.11010 0.39615 8 1PX -0.07159 -0.10677 0.11950 -0.26213 0.01956 9 1PY 0.01623 0.01196 0.00416 -0.01789 -0.02422 10 1PZ 0.09017 -0.04712 0.11473 -0.17773 -0.14841 11 5 C 1S 0.40161 -0.42527 0.24042 0.36026 -0.09640 12 1PX -0.05856 0.09856 0.17897 -0.05337 -0.31815 13 1PY 0.02270 -0.01465 0.00206 -0.02690 -0.01453 14 1PZ -0.11066 -0.02430 -0.07872 0.15020 0.09852 15 6 C 1S 0.34802 0.47757 -0.20007 0.39218 -0.10843 16 1PX 0.04105 0.09174 0.16053 0.01437 0.29829 17 1PY 0.01083 0.00094 -0.03085 -0.02548 -0.06625 18 1PZ 0.11174 -0.00078 -0.07939 -0.14088 -0.10139 19 7 H 1S 0.08725 0.16002 0.10805 -0.06096 0.24128 20 8 C 1S 0.41644 -0.39039 -0.27899 -0.08723 0.35338 21 1PX 0.08417 -0.10496 0.14502 0.26804 -0.00657 22 1PY 0.00602 0.01058 -0.03314 -0.07722 -0.02837 23 1PZ -0.09348 -0.07465 0.11910 0.18963 0.15763 24 9 H 1S 0.10580 -0.16072 0.09143 0.21970 -0.05289 25 10 C 1S 0.38658 0.06948 -0.49194 -0.26315 -0.27657 26 1PX 0.11419 0.03586 -0.00552 0.10207 0.03719 27 1PY -0.03669 -0.00683 0.01874 -0.03726 -0.02388 28 1PZ 0.03165 -0.21183 -0.03104 -0.23923 0.23458 29 11 H 1S 0.08898 0.17371 -0.07572 0.23576 -0.06004 30 12 H 1S 0.11137 -0.14946 -0.10988 -0.04894 0.21869 6 7 8 9 10 O O O O O Eigenvalues -- -0.66117 -0.60123 -0.56728 -0.52942 -0.51665 1 1 H 1S -0.24012 0.25375 -0.00287 -0.06409 -0.34061 2 2 H 1S -0.23574 -0.25435 -0.00678 0.03652 0.31594 3 3 C 1S -0.06181 -0.23738 -0.00780 0.00452 -0.04940 4 1PX -0.31792 -0.17602 -0.08143 0.05679 0.42194 5 1PY -0.03379 -0.09630 -0.00033 -0.01185 0.06660 6 1PZ -0.06149 0.00332 0.40756 -0.05591 0.10148 7 4 C 1S -0.04146 0.21674 -0.00771 0.03341 -0.03165 8 1PX -0.19786 0.10366 -0.30076 -0.32962 0.11670 9 1PY 0.02462 -0.05169 -0.05076 0.04760 -0.05953 10 1PZ 0.23609 -0.16986 -0.27088 0.21627 -0.27602 11 5 C 1S -0.03869 0.23158 0.00519 -0.04828 -0.02587 12 1PX -0.14973 0.10646 0.34021 0.22991 -0.01778 13 1PY 0.02962 -0.06760 0.05988 -0.10368 -0.04913 14 1PZ -0.30818 0.19183 -0.18961 0.32254 0.18136 15 6 C 1S -0.04984 -0.21625 0.00964 0.04842 0.01275 16 1PX 0.13025 0.09408 0.34617 0.25742 -0.05703 17 1PY 0.00185 0.05823 -0.11080 0.00418 -0.04728 18 1PZ 0.28911 0.20147 -0.20874 0.34274 0.20645 19 7 H 1S -0.22048 0.25728 0.01531 -0.27515 0.21463 20 8 C 1S -0.03105 -0.23337 0.01191 -0.02798 0.04505 21 1PX 0.24006 0.12108 -0.25210 -0.32876 0.05975 22 1PY -0.01573 0.04324 0.12000 -0.04308 -0.06425 23 1PZ -0.25404 -0.15439 -0.26633 0.19418 -0.26959 24 9 H 1S -0.24074 0.28017 -0.04269 0.28138 0.11965 25 10 C 1S -0.05559 0.23682 -0.03124 -0.00505 0.05156 26 1PX 0.32031 -0.14436 -0.03205 0.06946 0.38823 27 1PY -0.09883 0.13748 0.01005 -0.05994 -0.26252 28 1PZ 0.02395 -0.02826 0.41632 -0.05651 0.05148 29 11 H 1S -0.22893 -0.27402 0.04700 -0.29535 -0.11911 30 12 H 1S -0.24197 -0.26057 -0.02963 0.26645 -0.16769 11 12 13 14 15 O O O O O Eigenvalues -- -0.51088 -0.44202 -0.42478 -0.35827 -0.34579 1 1 H 1S 0.07347 0.00088 -0.30824 -0.00559 0.05060 2 2 H 1S 0.18048 -0.00973 -0.29501 -0.00328 -0.04231 3 3 C 1S -0.01005 0.00454 -0.01867 0.00351 -0.01411 4 1PX 0.13316 -0.07491 -0.31356 -0.01651 -0.16829 5 1PY 0.39989 -0.01597 0.08232 0.03203 0.55906 6 1PZ 0.02694 0.35265 -0.04843 0.01905 -0.02228 7 4 C 1S -0.00625 0.00764 0.00382 -0.01874 0.04169 8 1PX -0.12736 0.03173 0.30544 0.02426 0.00024 9 1PY 0.33335 -0.07232 0.16063 0.51615 0.28161 10 1PZ -0.10052 -0.31346 0.04314 -0.10221 -0.02967 11 5 C 1S -0.01782 -0.01499 0.00455 0.01673 0.03958 12 1PX -0.12738 0.06628 0.31415 0.00490 0.00369 13 1PY 0.38429 0.06343 0.18905 -0.45617 0.28569 14 1PZ 0.08499 -0.33376 0.06909 -0.10789 0.04455 15 6 C 1S 0.00705 -0.01068 0.00481 -0.01918 -0.03667 16 1PX 0.19436 -0.04578 -0.27748 0.08296 -0.03763 17 1PY 0.32003 0.06530 0.19767 0.50391 -0.27502 18 1PZ 0.03105 0.30682 -0.03873 -0.11692 0.03333 19 7 H 1S -0.04500 0.26093 0.13612 0.00608 0.01772 20 8 C 1S -0.00051 0.01529 0.01383 0.01871 -0.04326 21 1PX 0.18751 -0.06496 -0.27455 -0.07405 -0.03611 22 1PY 0.35640 -0.08179 0.25043 -0.45452 -0.26482 23 1PZ 0.08117 0.32739 -0.02511 -0.10791 -0.03971 24 9 H 1S -0.04078 -0.28839 0.14480 -0.00379 0.02679 25 10 C 1S 0.00037 0.00035 -0.02263 -0.00385 0.01547 26 1PX 0.08535 0.00957 0.33313 0.00837 -0.28085 27 1PY 0.37184 -0.01902 0.00307 0.02309 -0.50031 28 1PZ -0.02148 -0.35000 0.03308 0.02500 -0.01965 29 11 H 1S -0.10581 -0.25860 0.13436 0.01565 -0.02405 30 12 H 1S -0.06131 0.29163 0.15272 0.00044 -0.03404 16 17 18 19 20 V V V V V Eigenvalues -- 0.01449 0.02262 0.09934 0.15110 0.15229 1 1 H 1S 0.04888 0.00561 -0.16258 -0.23224 -0.20418 2 2 H 1S 0.04324 -0.00342 0.14887 0.35688 0.16092 3 3 C 1S -0.00987 -0.00054 -0.02134 -0.30743 -0.15291 4 1PX -0.14681 0.02681 -0.17061 -0.12841 0.01437 5 1PY 0.55762 -0.08222 0.33475 -0.07779 -0.04551 6 1PZ -0.01742 -0.00823 -0.03247 0.20875 -0.21737 7 4 C 1S -0.03072 -0.02002 0.02256 0.30695 0.19309 8 1PX 0.00783 0.03005 -0.12861 -0.09600 0.01267 9 1PY -0.23026 0.53997 -0.34823 0.08759 -0.00299 10 1PZ 0.02838 -0.09658 0.01253 0.18923 -0.25782 11 5 C 1S -0.02441 0.02072 0.01540 0.17752 0.06949 12 1PX 0.00561 -0.00722 -0.11829 -0.00282 0.03213 13 1PY -0.32511 -0.43253 -0.40023 0.01158 0.08884 14 1PZ -0.05325 -0.09620 -0.08495 0.15720 -0.26728 15 6 C 1S -0.02026 0.02736 -0.01938 -0.29867 -0.17904 16 1PX -0.06075 -0.07181 -0.05885 -0.11198 -0.01034 17 1PY -0.31973 -0.47625 0.36246 -0.00567 -0.09141 18 1PZ 0.04945 0.10077 -0.06524 0.17249 -0.26514 19 7 H 1S 0.06156 0.01404 0.03163 -0.05335 -0.37542 20 8 C 1S -0.03001 -0.01578 -0.00846 -0.11845 -0.12763 21 1PX -0.04366 0.06853 -0.05114 -0.06981 0.08883 22 1PY -0.21532 0.48210 0.42917 -0.05794 0.00754 23 1PZ -0.03108 0.10161 0.03392 0.12358 -0.28349 24 9 H 1S 0.05685 -0.02218 0.05494 -0.29905 0.18619 25 10 C 1S -0.01190 -0.00590 0.02332 0.18676 0.17496 26 1PX 0.25502 -0.01600 -0.24694 -0.05294 -0.02471 27 1PY 0.50966 -0.03290 -0.29888 0.07999 0.06169 28 1PZ 0.01945 0.01204 -0.03441 0.08527 -0.29291 29 11 H 1S 0.05384 -0.02025 -0.05315 0.37514 -0.09413 30 12 H 1S 0.06866 0.01421 -0.04735 -0.03690 0.38688 21 22 23 24 25 V V V V V Eigenvalues -- 0.15611 0.16031 0.17025 0.17669 0.18742 1 1 H 1S 0.28674 0.41625 -0.18878 0.11503 -0.26089 2 2 H 1S -0.23103 0.39598 -0.18707 -0.13087 -0.26145 3 3 C 1S -0.08095 -0.21402 0.34634 0.05152 -0.11127 4 1PX 0.27556 -0.22307 -0.07411 0.05978 0.41642 5 1PY 0.19618 -0.11870 -0.03942 0.03437 0.08769 6 1PZ 0.04073 -0.04805 0.00515 0.26472 0.06324 7 4 C 1S 0.09116 -0.11694 -0.21388 0.32623 -0.00646 8 1PX 0.25885 -0.07686 -0.23306 -0.09597 -0.10256 9 1PY -0.12358 0.05160 0.01294 0.00123 0.03850 10 1PZ 0.05910 0.15547 -0.10045 -0.07205 0.33198 11 5 C 1S 0.12128 -0.12531 -0.22343 -0.37533 0.05838 12 1PX 0.25418 -0.03071 -0.20264 0.11810 0.06237 13 1PY -0.14479 0.07164 0.00063 -0.02806 0.02481 14 1PZ 0.03630 -0.19402 0.08509 -0.08710 -0.21263 15 6 C 1S -0.08553 -0.04431 -0.31494 -0.26229 0.04260 16 1PX 0.26666 0.01209 0.23847 -0.16993 -0.02558 17 1PY 0.09827 0.06575 -0.02668 0.02604 0.02976 18 1PZ 0.05112 0.15663 -0.01097 0.09038 0.23849 19 7 H 1S -0.20968 0.26398 0.22961 -0.24195 0.26813 20 8 C 1S -0.11745 -0.08297 -0.19690 0.39203 0.03186 21 1PX 0.27505 0.09534 0.17301 0.09590 0.07902 22 1PY 0.09468 0.04502 -0.02147 0.01114 0.02092 23 1PZ 0.03281 -0.16426 0.12802 0.04866 -0.29046 24 9 H 1S -0.24936 0.29474 0.16770 0.30804 0.10329 25 10 C 1S 0.03418 -0.25994 0.36176 -0.12699 -0.11180 26 1PX 0.23901 0.17710 0.07107 0.03216 -0.39135 27 1PY -0.26859 -0.16024 -0.06023 -0.01688 0.16968 28 1PZ 0.04761 0.03076 -0.03372 -0.22005 -0.03438 29 11 H 1S 0.23427 0.18324 0.32230 0.21132 0.13855 30 12 H 1S 0.24936 0.24596 0.16109 -0.26886 0.20260 26 27 28 29 30 V V V V V Eigenvalues -- 0.19221 0.20399 0.20838 0.21221 0.22614 1 1 H 1S 0.06724 -0.15517 0.00223 -0.15813 -0.11948 2 2 H 1S -0.01166 0.16354 -0.08341 0.09825 0.12111 3 3 C 1S 0.05233 -0.18493 0.08560 -0.12185 0.15458 4 1PX -0.05383 -0.12341 -0.04279 -0.01566 -0.32435 5 1PY -0.00509 0.00273 -0.00356 0.00610 -0.05032 6 1PZ 0.11912 0.26825 0.50752 -0.14769 -0.04094 7 4 C 1S 0.08768 -0.09183 0.22423 0.00048 -0.12239 8 1PX -0.34656 0.37287 0.22133 -0.00436 0.21068 9 1PY 0.04876 0.03618 0.01356 -0.01825 -0.04258 10 1PZ 0.17399 0.37787 0.08679 -0.02951 -0.27058 11 5 C 1S -0.11449 -0.18206 -0.17731 -0.18386 -0.16340 12 1PX 0.21696 0.08695 -0.43233 0.35884 0.13736 13 1PY -0.07708 -0.02796 -0.00873 0.02631 -0.05476 14 1PZ 0.35473 -0.00827 0.07542 -0.21689 0.33756 15 6 C 1S -0.08105 0.08907 0.18171 0.15196 0.13776 16 1PX -0.29773 0.45207 -0.14842 -0.14925 0.12120 17 1PY -0.01364 -0.10738 0.02693 0.04877 0.02749 18 1PZ -0.34568 -0.26424 -0.00207 0.03306 0.33501 19 7 H 1S 0.22164 0.10638 -0.19379 -0.01607 -0.15344 20 8 C 1S 0.08945 0.17826 -0.30200 -0.01947 0.16051 21 1PX 0.32371 0.08458 0.05438 0.43970 0.24417 22 1PY 0.00045 0.00740 -0.00075 -0.13363 0.00519 23 1PZ -0.18927 0.05152 -0.06952 0.39368 -0.27536 24 9 H 1S -0.25231 0.09567 0.17335 0.16528 -0.14665 25 10 C 1S -0.00799 0.19319 -0.01395 0.18482 -0.16791 26 1PX 0.07523 -0.04144 -0.02301 -0.10106 -0.31779 27 1PY -0.03106 0.00087 0.00359 0.01647 0.11571 28 1PZ -0.09385 -0.27929 0.28887 0.46475 -0.01818 29 11 H 1S -0.28958 -0.10697 -0.15949 -0.11498 0.15182 30 12 H 1S 0.21784 -0.10210 0.25139 -0.00643 0.14820 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.87043 2 2 H 1S 0.01430 0.86776 3 3 C 1S 0.00784 0.55531 1.22239 4 1PX -0.00531 0.77397 0.06605 0.99670 5 1PY 0.00126 0.15586 0.00687 -0.01299 0.99301 6 1PZ -0.00141 0.13187 0.00593 0.00795 -0.00272 7 4 C 1S 0.04751 -0.04968 0.28236 -0.16813 -0.02982 8 1PX -0.07592 -0.02650 0.16716 0.02738 -0.02780 9 1PY -0.01605 -0.00148 0.05036 -0.14482 0.64333 10 1PZ -0.00697 -0.07133 0.44865 -0.22920 -0.12394 11 5 C 1S 0.04771 -0.04441 0.28374 -0.30324 -0.04076 12 1PX -0.07241 -0.04343 0.30167 -0.18170 -0.05971 13 1PY -0.01185 0.00369 0.04808 -0.16453 0.63422 14 1PZ -0.01409 0.05576 -0.37463 0.35692 0.13106 15 6 C 1S -0.04816 0.04593 -0.01298 0.01392 -0.00194 16 1PX 0.04693 0.07095 -0.03089 0.01365 0.01766 17 1PY -0.00675 -0.02128 0.00416 -0.00647 -0.00285 18 1PZ -0.06053 0.01226 -0.00675 -0.01483 0.00724 19 7 H 1S -0.02891 -0.02053 -0.04759 0.03168 -0.01229 20 8 C 1S -0.04141 0.04602 -0.01038 0.01882 -0.00100 21 1PX 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1 1 H 1S 0.87043 2 2 H 1S 0.00000 0.86776 3 3 C 1S 0.00000 0.00000 1.22239 4 1PX 0.00000 0.00000 0.00000 0.99670 5 1PY 0.00000 0.00000 0.00000 0.00000 0.99301 6 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 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0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.19918 12 1PX 0.00000 0.94251 13 1PY 0.00000 0.00000 1.00203 14 1PZ 0.00000 0.00000 0.00000 0.98593 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.21707 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 0.93078 17 1PY 0.00000 0.99871 18 1PZ 0.00000 0.00000 0.97627 19 7 H 1S 0.00000 0.00000 0.00000 0.86525 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.19437 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 0.96011 22 1PY 0.00000 1.00731 23 1PZ 0.00000 0.00000 0.97324 24 9 H 1S 0.00000 0.00000 0.00000 0.86949 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.21124 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00695 27 1PY 0.00000 0.98893 28 1PZ 0.00000 0.00000 0.92939 29 11 H 1S 0.00000 0.00000 0.00000 0.86217 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87353 Gross orbital populations: 1 1 1 H 1S 0.87043 2 2 H 1S 0.86776 3 3 C 1S 1.22239 4 1PX 0.99670 5 1PY 0.99301 6 1PZ 0.92493 7 4 C 1S 1.22213 8 1PX 0.94727 9 1PY 1.00173 10 1PZ 0.95919 11 5 C 1S 1.19918 12 1PX 0.94251 13 1PY 1.00203 14 1PZ 0.98593 15 6 C 1S 1.21707 16 1PX 0.93078 17 1PY 0.99871 18 1PZ 0.97627 19 7 H 1S 0.86525 20 8 C 1S 1.19437 21 1PX 0.96011 22 1PY 1.00731 23 1PZ 0.97324 24 9 H 1S 0.86949 25 10 C 1S 1.21124 26 1PX 1.00695 27 1PY 0.98893 28 1PZ 0.92939 29 11 H 1S 0.86217 30 12 H 1S 0.87353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.870426 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867757 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137028 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130323 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129644 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122838 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865249 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.135031 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869491 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.136514 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862166 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873533 Mulliken atomic charges: 1 1 H 0.129574 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.132243 23 H 0.000000 24 H 0.000000 25 C -0.137028 26 C -0.130323 27 C -0.129644 28 C -0.122838 29 H 0.134751 30 C -0.135031 31 H 0.130509 32 C -0.136514 33 H 0.137834 34 H 0.126467 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 C -0.004785 26 C 0.004428 27 C 0.000865 28 C 0.014996 29 H 0.000000 30 C -0.008564 31 H 0.000000 32 C -0.006940 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0369 Y= 0.1886 Z= 0.0004 Tot= 0.1922 N-N= 1.205929811500D+02 E-N=-1.705093720133D+02 KE=-4.965052326990D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.467011 -2.535195 2 O -1.170841 -2.198489 3 O -1.150757 -2.181558 4 O -0.853291 -1.819931 5 O -0.847882 -1.817506 6 O -0.661171 -1.427490 7 O -0.601232 -1.321906 8 O -0.567284 -1.656041 9 O -0.529419 -1.310713 10 O -0.516650 -1.303574 11 O -0.510882 -1.605386 12 O -0.442024 -1.248999 13 O -0.424782 -1.287667 14 O -0.358268 -1.563656 15 O -0.345789 -1.547152 16 V 0.014488 -1.427574 17 V 0.022616 -1.439529 18 V 0.099340 -1.340512 19 V 0.151104 -0.978978 20 V 0.152294 -0.955769 21 V 0.156109 -0.984446 22 V 0.160312 -0.764596 23 V 0.170250 -1.122932 24 V 0.176694 -1.098687 25 V 0.187421 -1.045653 26 V 0.192209 -1.073720 27 V 0.203990 -1.238530 28 V 0.208380 -1.170871 29 V 0.212212 -1.240044 30 V 0.226140 -1.206737 Total kinetic energy from orbitals=-4.965052326990D+01 Leave Link 601 at Fri May 8 10:21:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.065768934489 ONIOM: gridpoint 2 method: high system: model energy: -230.738989907307 ONIOM: gridpoint 3 method: low system: real energy: 0.138844995242 ONIOM: extrapolated energy = -230.665913846554 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-3.00968089D-02 4.63845018D-02 9.06707492D-03 ONIOM: Dipole moment (Debye): X= -0.0765 Y= 0.1179 Z= 0.0230 Tot= 0.1424 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:21:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\SP\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C14H20\ALASORO \08-May-2009\0\\#p oniom(casscf(6,6)/6-31g(d):am1) pop=full guess=read \\le bicyclo -2 carbone por avoir un cycle plus tendu\\0,1\C,0,-2.9376 24,-0.148091,0.239998\H,0,-3.290183,-0.160234,1.250174\H,0,-3.696287,- 0.573632,-0.383094\C,0,-2.540325,1.262236,-0.234724\H,0,-2.501539,1.30 2521,-1.303261\H,0,-3.220694,2.01344,0.108337\C,0,-1.089115,1.38432,0. 275363\H,0,-0.571067,0.55952,-0.167616\H,0,-1.066063,1.310244,1.342547 \C,0,-0.330631,2.663827,-0.134346\H,0,-0.637148,3.488777,0.474264\H,0, -0.494142,2.917579,-1.160881\C,0,1.158771,2.269306,0.043581\H,0,1.8279 83,3.092508,-0.095685\H,0,1.301969,1.873869,1.027463\C,0,1.397935,1.19 1544,-1.06286\H,0,0.593898,0.487139,-1.015553\H,0,1.396531,1.695608,-2 .006692\C,0,2.701368,0.358925,-0.923596\H,0,2.758291,-0.313596,-1.7538 82\H,0,3.582902,0.965162,-0.907021\C,0,2.544144,-0.438491,0.368725\H,0 ,3.267901,-1.22252,0.448571\H,0,2.648525,0.212131,1.211753\C,0,1.09858 3,-0.94733,0.320613\C,0,0.471586,-1.330271,-0.887268\C,0,0.378333,-0.9 51347,1.498429\C,0,-0.935168,-1.294708,-0.937924\H,0,1.047429,-1.6091, -1.744916\C,0,-0.955239,-0.873557,1.420721\H,0,0.872968,-0.976146,2.44 6912\C,0,-1.57365,-0.829797,0.21146\H,0,-1.477677,-1.567805,-1.818833\ H,0,-1.535815,-0.811947,2.317401\\Version=EM64L-GDVRevH.01\State=1-A\H F=0.0657689\RMSD=5.397e-06\Dipole=-0.0308341,0.0465238,0.0049342\Quadr upole=1.2165376,-3.1314283,1.9148907,-0.2284752,0.0262677,0.9369719\PG =C01 [X(C14H20)]\\@ The archive entry for this job was punched. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 25.6 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian DV at Fri May 8 10:21:42 2009.