Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2541282.cx1/Gau-21464.inp -scrdir=/tmp/pbs.2541282.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 21465. 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_fc1_gdv_1.chk %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- #p oniom(casscf(6,6,nroot=2)/6-31g(d):am1) geom=check Guess=read nosym m ---------------------------------------------------------------------- 1/29=2,30=1,38=1,52=2/1; 2/12=2,15=1,40=1/2; 1/30=1,38=1,52=2,53=3172/20; 3/5=2,14=-4,16=1,25=1,41=700000,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 1/52=2,53=2032/20; 3/5=1,6=6,7=1,14=-4,16=1,25=1,32=1,116=101/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=1000000,28=2,38=6/10; 6/7=2,8=2,9=2,10=2,28=1/1; 1/30=1,52=2,53=1022/20; 3/5=2,14=-4,16=1,25=1,41=700000,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 1/30=1,52=2,53=3014/20; 99/5=1,9=1/99; Leave Link 1 at Fri May 8 10:50:28 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 --------------------------------------------------- Redundant internal coordinates taken from checkpoint file: /work/alasoro/ONIOM/oniom_peticyclo_fc1_gdv_1.chk 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,-2.7876727358,0.1246243312,0.9139131826 H,0,-2.9571624025,0.357969174,1.999103213 H,0,-3.6081706715,-0.5705606298,0.5912601016 C,0,-2.8916409895,1.4164327838,0.1002466943 H,0,-3.054401753,1.1513696279,-0.9775134429 H,0,-3.8065791215,1.9650036594,0.4484914014 C,0,-1.6862392507,2.3369641156,0.2226211487 H,0,-1.1896757154,2.1539483652,1.2127894316 H,0,-2.0450898501,3.4002812338,0.2327020096 C,0,-0.6781713839,2.1730638405,-0.9072988257 H,0,-0.8613153703,2.9578822613,-1.686669172 H,0,-0.8402459139,1.1785613558,-1.404750182 C,0,0.7637590819,2.2585920736,-0.433999859 H,0,1.0552073225,3.3352008748,-0.320624938 H,0,0.8410656634,1.7929513794,0.5857746532 C,0,1.7409951935,1.5662074933,-1.3748823588 H,0,1.1922844279,0.8492467357,-2.0422698778 H,0,2.2054056696,2.3390369868,-2.0430551533 C,0,2.8501873901,0.814881213,-0.653500187 H,0,3.8026963653,0.9217833995,-1.2370664566 H,0,3.0246177154,1.2778821111,0.3532351572 C,0,2.585507673,-0.6808429064,-0.4676319106 H,0,2.7384035204,-1.2066963166,-1.4478943549 H,0,3.341915359,-1.0931435725,0.2524274397 C,0,1.2158387368,-0.9004344648,0.0271626133 C,0,0.1964709494,-1.2613815403,-0.8676736096 C,0,0.8775688548,-0.5191224115,1.3349122857 C,0,-1.1392812105,-1.0662602465,-0.5201276063 H,0,0.4454950634,-1.595071906,-1.8598198701 C,0,-0.457451057,-0.3123792897,1.6782710003 H,0,1.6544399136,-0.2776029513,2.0389501046 C,0,-1.4666588327,-0.4970959153,0.7203019538 H,0,-1.912560159,-1.2465920027,-1.2461102806 H,0,-0.7028560288,0.0844480906,2.6478141441 Recover connectivity data from disk. 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= -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 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= -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 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= -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -3.9000000 -3.9000000 -3.9000000 -1.0000000 -3.9000000 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= -1.0000000 -3.9000000 -1.0000000 -1.0000000 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 10:50:29 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 -2.787673 0.124624 0.913913 2 1 0 -2.957162 0.357969 1.999103 3 1 0 -3.608171 -0.570561 0.591260 4 6 0 -2.891641 1.416433 0.100247 5 1 0 -3.054402 1.151370 -0.977513 6 1 0 -3.806579 1.965004 0.448491 7 6 0 -1.686239 2.336964 0.222621 8 1 0 -1.189676 2.153948 1.212789 9 1 0 -2.045090 3.400281 0.232702 10 6 0 -0.678171 2.173064 -0.907299 11 1 0 -0.861315 2.957882 -1.686669 12 1 0 -0.840246 1.178561 -1.404750 13 6 0 0.763759 2.258592 -0.434000 14 1 0 1.055207 3.335201 -0.320625 15 1 0 0.841066 1.792951 0.585775 16 6 0 1.740995 1.566207 -1.374882 17 1 0 1.192284 0.849247 -2.042270 18 1 0 2.205406 2.339037 -2.043055 19 6 0 2.850187 0.814881 -0.653500 20 1 0 3.802696 0.921783 -1.237066 21 1 0 3.024618 1.277882 0.353235 22 6 0 2.585508 -0.680843 -0.467632 23 1 0 2.738404 -1.206696 -1.447894 24 1 0 3.341915 -1.093144 0.252427 25 6 0 1.215839 -0.900434 0.027163 26 6 0 0.196471 -1.261382 -0.867674 27 6 0 0.877569 -0.519122 1.334912 28 6 0 -1.139281 -1.066260 -0.520128 29 1 0 0.445495 -1.595072 -1.859820 30 6 0 -0.457451 -0.312379 1.678271 31 1 0 1.654440 -0.277603 2.038950 32 6 0 -1.466659 -0.497096 0.720302 33 1 0 -1.912560 -1.246592 -1.246110 34 1 0 -0.702856 0.084448 2.647814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122860 0.000000 3 H 1.122766 1.807761 0.000000 4 C 1.530239 2.174924 2.168560 0.000000 5 H 2.168604 3.082075 2.394317 1.121747 0.000000 6 H 2.154480 2.389240 2.547319 1.122193 1.805896 7 C 2.566221 2.947466 3.504770 1.521626 2.172056 8 H 2.600207 2.639667 3.695723 2.162953 3.046275 9 H 3.427157 3.634242 4.282449 2.160983 2.746076 10 C 3.458745 4.115281 4.284629 2.546976 2.587520 11 H 4.301306 4.973635 5.018375 3.113094 2.928484 12 H 3.206159 4.091568 3.834696 2.555351 2.255162 13 C 4.356989 4.835040 5.307451 3.789011 4.012443 14 H 5.157481 5.508553 6.150903 4.408675 4.699948 15 H 4.007335 4.299210 5.038048 3.782936 4.246194 16 C 5.274996 5.909002 6.086466 4.864130 4.829682 17 H 5.010405 5.813085 5.656474 4.646560 4.388545 18 H 6.211128 6.849510 7.014488 5.605785 5.496500 19 C 5.892258 6.400811 6.721552 5.822250 5.923038 20 H 6.978190 7.515742 7.777584 6.844504 6.865848 21 H 5.952065 6.271907 6.889650 5.923286 6.224257 22 C 5.606114 6.155088 6.284510 5.892386 5.951938 23 H 6.155328 6.838819 6.696404 6.401168 6.272027 24 H 6.284296 6.695893 6.977936 6.721485 6.889373 25 C 4.226722 4.783939 4.868068 4.716419 4.842957 26 C 3.741681 4.559179 4.132919 4.200476 4.049890 27 C 3.745083 3.989436 4.547255 4.413357 4.857803 28 C 2.488348 3.417550 2.752511 3.101515 2.965598 29 H 4.593944 5.503066 4.846609 4.903825 4.535492 30 C 2.491013 2.607845 3.342945 3.377015 3.992481 31 H 4.599985 4.655364 5.465958 5.224479 5.771846 32 C 1.472786 2.141978 2.146654 2.465083 2.849727 33 H 2.704026 3.767920 2.589989 3.140538 2.669488 34 H 2.711916 2.361681 3.619296 3.613179 4.450965 6 7 8 9 10 6 H 0.000000 7 C 2.164535 0.000000 8 H 2.732771 1.122721 0.000000 9 H 2.282418 1.122283 1.801569 0.000000 10 C 3.415903 1.523083 2.181004 2.161974 0.000000 11 H 3.770848 2.170582 3.026713 2.298048 1.121115 12 H 3.584987 2.169318 2.815137 3.011468 1.123726 13 C 4.664009 2.537673 2.557102 3.104445 1.520030 14 H 5.109398 2.967680 2.964155 3.149960 2.167799 15 H 4.652854 2.610575 2.155778 3.322358 2.163755 16 C 5.853145 3.859018 3.953520 4.503620 2.537573 17 H 5.695388 3.953345 4.239268 4.707852 2.557197 18 H 6.518563 4.503132 4.707585 4.936803 3.103628 19 C 6.844685 4.864514 4.647218 5.606549 3.789247 20 H 7.863236 5.853361 5.695946 6.519185 4.663971 21 H 6.866328 4.830206 4.389373 5.497367 4.012598 22 C 6.978435 5.275550 5.011174 6.211962 4.357716 23 H 7.516166 5.909790 5.814033 6.850581 4.836115 24 H 7.777640 6.086778 5.656962 7.015061 5.307935 25 C 5.797666 4.352127 4.064661 5.401116 3.729194 26 C 5.307190 4.204929 4.232518 5.288338 3.544289 27 C 5.375674 3.995940 3.381379 5.011839 3.833498 28 C 4.152260 3.526014 3.657224 4.619224 3.294806 29 H 6.006877 4.933737 5.115649 5.961142 4.045834 30 C 4.232669 3.263105 2.614498 4.288836 3.593232 31 H 6.114047 4.614667 3.831968 5.520497 4.486338 32 C 3.407498 2.885792 2.710590 3.970124 3.224988 33 H 4.095526 3.879467 4.258218 4.878307 3.651377 34 H 4.243419 3.452887 2.564980 4.316145 4.123318 11 12 13 14 15 11 H 0.000000 12 H 1.801640 0.000000 13 C 2.167730 2.163713 0.000000 14 H 2.383591 3.069066 1.121108 0.000000 15 H 3.069066 2.677027 1.123716 1.801652 0.000000 16 C 2.967489 2.610358 1.523039 2.170507 2.169208 17 H 2.964805 2.155472 2.180922 3.027015 2.814347 18 H 3.148771 3.321164 2.161915 2.298274 3.011707 19 C 4.408531 3.783641 2.546697 3.112036 2.555190 20 H 5.108899 4.653060 3.415716 3.770032 3.585100 21 H 4.699371 4.247063 2.587086 2.926641 2.255498 22 C 5.158194 4.008910 3.458349 4.300237 3.205059 23 H 5.509873 4.300936 4.115267 4.973200 4.090671 24 H 6.151264 5.039579 4.283947 5.016738 3.833395 25 C 4.705146 3.255777 3.224360 4.252924 2.776118 26 C 4.426268 2.704913 3.591671 4.708000 3.443394 27 C 4.923742 3.652228 3.295103 4.198591 2.430684 28 C 4.199025 2.431297 3.831922 4.922239 3.649642 29 H 4.739950 3.090835 4.121284 5.200813 4.197155 30 C 4.709622 3.445933 3.544423 4.425897 2.704092 31 H 5.538739 4.494768 3.652544 4.356492 2.657159 32 C 4.254036 2.777781 3.728404 4.704236 3.253922 33 H 4.356238 2.656387 4.484253 5.536876 4.491891 34 H 5.202834 4.199909 4.046658 4.740233 3.091065 16 17 18 19 20 16 C 0.000000 17 H 1.122730 0.000000 18 H 1.122229 1.801635 0.000000 19 C 1.521575 2.162985 2.160939 0.000000 20 H 2.164460 2.732739 2.282447 1.122164 0.000000 21 H 2.171914 3.046247 2.745790 1.121745 1.805899 22 C 2.566231 2.600333 3.427260 1.530292 2.154528 23 H 2.947736 2.640202 3.634629 2.174933 2.389057 24 H 3.504744 3.695866 4.282611 2.168654 2.547713 25 C 2.885454 2.710072 3.969788 2.465097 3.407431 26 C 3.261606 2.612675 4.287232 3.376233 4.231728 27 C 3.526626 3.657436 4.619837 3.102350 4.153030 28 C 3.994557 3.379687 5.010218 4.412748 5.374892 29 H 3.450677 2.562358 4.313708 3.611873 4.241837 30 C 4.205235 4.232426 5.288580 4.200993 5.307655 31 H 3.880899 4.259077 4.879870 3.142073 4.097050 32 C 4.351559 4.063794 5.400356 4.716331 5.797466 33 H 4.612688 3.829683 5.518106 5.223468 6.112781 34 H 4.934583 5.115991 5.961997 4.904725 6.007781 21 22 23 24 25 21 H 0.000000 22 C 2.168696 0.000000 23 H 3.082064 1.122859 0.000000 24 H 2.394285 1.122778 1.807821 0.000000 25 C 2.850100 1.472764 2.141913 2.146645 0.000000 26 C 3.992104 2.490894 2.607886 3.343165 1.403612 27 C 2.966940 2.488448 3.417525 2.752141 1.403579 28 C 4.857553 3.745044 3.989601 4.547382 2.423554 29 H 4.450096 2.711763 2.361768 3.619775 2.153289 30 C 4.050858 3.741692 4.559188 4.132530 2.423193 31 H 2.671808 2.704153 3.767795 2.589275 2.151181 32 C 4.843227 4.226701 4.784052 4.867912 2.799807 33 H 5.771187 4.599860 4.655510 5.466139 3.395280 34 H 4.536897 4.594019 5.503104 4.846109 3.393994 26 27 28 29 30 26 C 0.000000 27 C 2.422030 0.000000 28 C 1.393949 2.794319 0.000000 29 H 1.075972 3.398627 2.141479 0.000000 30 C 2.794647 1.393885 2.422021 3.870232 0.000000 31 H 3.397345 1.075885 3.869850 4.289252 2.142751 32 C 2.423180 2.423558 1.403492 3.393952 1.403683 33 H 2.142766 3.869846 1.075886 2.461402 3.397367 34 H 3.870233 2.141437 3.398596 4.945530 1.075969 31 32 33 34 31 H 0.000000 32 C 3.395330 0.000000 33 H 4.945104 2.151127 0.000000 34 H 2.461431 2.153344 4.289254 0.000000 Symmetry turned off by external request. Stoichiometry C14H20 Framework group C1[X(C14H20)] Deg. of freedom 96 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1023569 0.6420256 0.4986741 Leave Link 202 at Fri May 8 10:50:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP did not find density file 528. 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 10:50:30 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= 444.798606378 ECS= 5.717112876 EG= 0.598990334 EHC= 0.000000000 EAt= -70.534805060 AtH= 5.473224183 EPDDG= 0.000000000 ECC= 451.114709589 EAtT= 76.008029243 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 527.1227388316 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 10:50:30 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 10:50:30 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 10:50:30 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_fc1_gdv_1.chk B after Tr= -0.051939 0.483023 -0.009830 Rot= 0.994760 0.082403 -0.058176 -0.016662 Ang= 11.74 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 10:50:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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=-0.140987654122000E-01 DIIS: error= 1.91D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.140987654122000E-01 IErMin= 1 ErrMin= 1.91D-09 ErrMax= 1.91D-09 EMaxC= 1.00D-01 BMatC= 4.63D-16 BMatP= 4.63D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=7.81D-10 MaxDP=1.00D-08 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=7.81D-10 MaxDP=1.00D-08 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.140987654122E-01 A.U. after 2 cycles Convg = 0.7809D-09 -V/T = 0.9999 KE=-1.241986528884D+02 PE=-8.785582327753D+02 EE= 4.756200480667D+02 Leave Link 502 at Fri May 8 10:50:31 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. ********************************************************************** Alpha occ. eigenvalues -- -1.48827 -1.36111 -1.34219 -1.19154 -1.16786 Alpha occ. eigenvalues -- -1.16005 -0.99452 -0.97490 -0.86547 -0.81618 Alpha occ. eigenvalues -- -0.81477 -0.78056 -0.74579 -0.62522 -0.60533 Alpha occ. eigenvalues -- -0.60424 -0.59564 -0.56152 -0.54716 -0.53515 Alpha occ. eigenvalues -- -0.52161 -0.52122 -0.51673 -0.51557 -0.47670 Alpha occ. eigenvalues -- -0.47057 -0.46389 -0.45014 -0.44407 -0.43931 Alpha occ. eigenvalues -- -0.42832 -0.41883 -0.41874 -0.41056 -0.40548 Alpha occ. eigenvalues -- -0.40093 -0.34852 -0.32972 Alpha virt. eigenvalues -- 0.01618 0.02331 0.10077 0.13024 0.14083 Alpha virt. eigenvalues -- 0.14132 0.14150 0.14480 0.14824 0.15374 Alpha virt. eigenvalues -- 0.15406 0.15995 0.16140 0.16205 0.16336 Alpha virt. eigenvalues -- 0.16559 0.16922 0.17057 0.17472 0.17644 Alpha virt. eigenvalues -- 0.17649 0.17864 0.17974 0.18286 0.18364 Alpha virt. eigenvalues -- 0.18715 0.18887 0.19328 0.19461 0.19603 Alpha virt. eigenvalues -- 0.19695 0.19786 0.20050 0.20217 0.20809 Alpha virt. eigenvalues -- 0.21318 0.21468 0.22906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.121420 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.915335 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.912822 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151197 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.919949 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.923859 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 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0.000000 0.000000 0.000000 7 8 9 10 11 12 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 4.153683 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.915436 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.927211 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156581 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.927852 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912390 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 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 4.156630 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.927846 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.912352 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.153703 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.915426 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.927199 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 4.151205 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.923857 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.919945 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.121416 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.915334 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912819 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 4.071225 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 4.124163 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 4.124146 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.124140 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.871430 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124164 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 0.871308 0.000000 0.000000 0.000000 32 C 0.000000 4.071215 0.000000 0.000000 33 H 0.000000 0.000000 0.871311 0.000000 34 H 0.000000 0.000000 0.000000 0.871430 Mulliken atomic charges: 1 1 C -0.121420 2 H 0.084665 3 H 0.087178 4 C -0.151197 5 H 0.080051 6 H 0.076141 7 C -0.153683 8 H 0.084564 9 H 0.072789 10 C -0.156581 11 H 0.072148 12 H 0.087610 13 C -0.156630 14 H 0.072154 15 H 0.087648 16 C -0.153703 17 H 0.084574 18 H 0.072801 19 C -0.151205 20 H 0.076143 21 H 0.080055 22 C -0.121416 23 H 0.084666 24 H 0.087181 25 C -0.071225 26 C -0.124163 27 C -0.124146 28 C -0.124140 29 H 0.128570 30 C -0.124164 31 H 0.128692 32 C -0.071215 33 H 0.128689 34 H 0.128570 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050423 2 H 0.000000 3 H 0.000000 4 C 0.004994 5 H 0.000000 6 H 0.000000 7 C 0.003670 8 H 0.000000 9 H 0.000000 10 C 0.003177 11 H 0.000000 12 H 0.000000 13 C 0.003172 14 H 0.000000 15 H 0.000000 16 C 0.003672 17 H 0.000000 18 H 0.000000 19 C 0.004993 20 H 0.000000 21 H 0.000000 22 C 0.050431 23 H 0.000000 24 H 0.000000 25 C -0.071225 26 C 0.004407 27 C 0.004546 28 C 0.004549 29 H 0.000000 30 C 0.004406 31 H 0.000000 32 C -0.071215 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= 0.0336 Y= 0.5830 Z= -0.2086 Tot= 0.6201 N-N= 5.271227388316D+02 E-N=-8.785582327741D+02 KE=-1.241986528884D+02 Leave Link 601 at Fri May 8 10:50:31 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 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 10:50:31 2009, MaxMem= 157286400 cpu: 0.1 (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. 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 203.2945956508 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 10:50:32 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 6.303D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri May 8 10:50:32 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 10:50:32 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_fc1_gdv_1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 10:50:33 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 10:50:35 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-08 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 -0.015383 CU -0.018742 UV -0.022807 TOTAL -230.559220 ITN= 1 MaxIt= 64 E= -230.5022874140 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5678570261 DE=-6.56D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5810744657 DE=-1.32D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5868882065 DE=-5.81D-03 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5880763665 DE=-1.19D-03 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5884571458 DE=-3.81D-04 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5887908785 DE=-3.34D-04 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5889069694 DE=-1.16D-04 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5889980363 DE=-9.11D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5890088616 DE=-1.08D-05 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5890285183 DE=-1.97D-05 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5890316603 DE=-3.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5890322701 DE=-6.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5890324599 DE=-1.90D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5890325330 DE=-7.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5890325630 DE=-3.00D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5890325756 DE=-1.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5890325810 DE=-5.39D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7619316777 ( 1) 0.9338053 ( 17) 0.1448075 ( 3)-0.1380610 ( 31)-0.1282483 ( 36) 0.1022864 ( 64) 0.1015402 ( 6) 0.0707680 ( 13)-0.0707041 ( 7)-0.0691231 ( 22)-0.0666346 ( 20) 0.0665566 ( 11)-0.0585418 ( 14)-0.0570672 ( 47)-0.0507767 ( 52) 0.0506245 ( 60)-0.0412392 ( 29)-0.0401599 ( 101)-0.0399098 ( 67) 0.0366413 ( 69)-0.0356275 ( 40)-0.0345660 ( 42)-0.0318367 ( 78)-0.0287690 ( 105)-0.0255021 ( 142)-0.0244241 ( 58) 0.0153234 ( 59)-0.0148269 ( 57)-0.0147479 ( 53)-0.0131503 ( 135) 0.0126042 ( 123) 0.0124994 ( 125)-0.0123377 ( 50)-0.0122939 ( 171) 0.0122755 ( 91) 0.0112378 ( 51)-0.0109228 ( 163)-0.0103935 ( 145) 0.0100003 ( 84) 0.0099887 ( 116) 0.0096869 ( 98) 0.0095526 ( 133) 0.0089445 ( 110) 0.0084004 ( 160) 0.0077377 ( 146) 0.0076773 ( 55)-0.0076658 ( 149)-0.0074538 ( 151) 0.0073739 ( 168) 0.0073177 ( 166)-0.0072955 ( ( 2) EIGENVALUE -230.5890325833 ( 4) 0.5587083 ( 5)-0.5573110 ( 2) 0.2788420 ( 9) 0.2764209 ( 21)-0.2285606 ( 24) 0.1876315 ( 19)-0.1614256 ( 45) 0.1553656 ( 25) 0.1321972 ( 49)-0.1276349 ( 38)-0.0845042 ( 61)-0.0753231 ( 99)-0.0730892 ( 76) 0.0646340 ( 112) 0.0627181 ( 33)-0.0626739 ( 15) 0.0619335 ( 81) 0.0369990 ( 79)-0.0368290 ( 95) 0.0336965 ( 150) 0.0322514 ( 154)-0.0319820 ( 90)-0.0319139 ( 96) 0.0314480 ( 74) 0.0291552 ( 75)-0.0277626 ( 108)-0.0262393 ( 106) 0.0233697 ( 118)-0.0232013 ( 54) 0.0230381 ( 124) 0.0228791 ( 87)-0.0228475 ( 94)-0.0227177 ( 148) 0.0226904 ( 127) 0.0225239 ( 156)-0.0223234 ( 92) 0.0200671 ( 88) 0.0197919 ( 134) 0.0150916 ( 109) 0.0143654 ( 114)-0.0123609 ( 137)-0.0118800 ( 139) 0.0118356 ( 85) 0.0117760 ( 37)-0.0115926 ( 32) 0.0112589 ( 159)-0.0106432 ( 136) 0.0105408 ( 172) 0.0089519 ( 173)-0.0089262 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.185440D+01 2 -0.279875D-06 0.144278D+01 3 0.686357D-06 -0.141852D-05 0.143805D+01 4 0.114919D-05 0.161352D-05 -0.711598D-06 0.577543D+00 5 0.962630D-07 0.277118D-06 0.553753D-06 -0.555157D-06 0.568009D+00 6 0.524982D-07 0.605864D-07 0.674056D-06 -0.889956D-06 0.276968D-05 6 6 0.119218D+00 MCSCF converged. Leave Link 510 at Fri May 8 10:51:07 2009, MaxMem= 157286400 cpu: 32.1 (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. ********************************************************************** 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 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.478221 0.000014 0.000205 0.002548 0.002541 -0.031949 2 H 0.000014 0.478216 0.388079 -0.031727 -0.031941 0.002542 3 C 0.000205 0.388079 5.108184 0.439290 0.439020 -0.056411 4 C 0.002548 -0.031727 0.439290 5.111358 -0.058222 0.439165 5 C 0.002541 -0.031941 0.439020 -0.058222 5.111926 -0.008387 6 C -0.031949 0.002542 -0.056411 0.439165 -0.008387 5.111921 7 H -0.000112 -0.001695 -0.031872 0.388831 0.002815 -0.032612 8 C -0.031719 0.002548 -0.056198 -0.008634 0.439107 -0.058222 9 H -0.000110 -0.001722 -0.032104 0.002841 0.389022 0.000052 10 C 0.388076 0.000205 -0.012009 -0.056197 -0.056412 0.438963 11 H -0.001723 -0.000110 0.002818 -0.032528 0.000052 0.389023 12 H -0.001694 -0.000112 0.002842 0.000054 -0.032616 0.002815 7 8 9 10 11 12 1 H -0.000112 -0.031719 -0.000110 0.388076 -0.001723 -0.001694 2 H -0.001695 0.002548 -0.001722 0.000205 -0.000110 -0.000112 3 C -0.031872 -0.056198 -0.032104 -0.012009 0.002818 0.002842 4 C 0.388831 -0.008634 0.002841 -0.056197 -0.032528 0.000054 5 C 0.002815 0.439107 0.389022 -0.056412 0.000052 -0.032616 6 C -0.032612 -0.058222 0.000052 0.438963 0.389023 0.002815 7 H 0.478784 0.000054 -0.000100 0.002842 -0.001991 0.000009 8 C 0.000054 5.111346 -0.032529 0.439354 0.002842 0.388831 9 H -0.000100 -0.032529 0.479032 0.002818 0.000009 -0.001990 10 C 0.002842 0.439354 0.002818 5.108179 -0.032109 -0.031866 11 H -0.001991 0.002842 0.000009 -0.032109 0.479043 -0.000100 12 H 0.000009 0.388831 -0.001990 -0.031866 -0.000100 0.478774 Mulliken atomic charges: 1 1 H 0.195702 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 0.195703 23 H 0.000000 24 H 0.000000 25 C -0.191845 26 C -0.196781 27 C -0.196907 28 C -0.196899 29 H 0.195046 30 C -0.196781 31 H 0.194780 32 C -0.191843 33 H 0.194772 34 H 0.195053 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 0.003858 26 C -0.001734 27 C -0.002127 28 C -0.002127 29 H 0.000000 30 C -0.001728 31 H 0.000000 32 C 0.003858 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 567.2121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0278 Y= 0.4804 Z= -0.1719 Tot= 0.5110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7453 YY= -38.7494 ZZ= -33.2250 XY= -0.3498 XZ= 0.2617 YZ= 2.3348 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1613 YY= -3.8428 ZZ= 1.6815 XY= -0.3498 XZ= 0.2617 YZ= 2.3348 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.1089 YYY= 86.4626 ZZZ= -39.3227 XYY= 4.5459 XXY= 27.4641 XXZ= -14.0130 XZZ= 4.9738 YZZ= 26.7535 YYZ= -17.9911 XYZ= -1.1314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -276.2134 YYYY= -204.3042 ZZZZ= -281.9760 XXXY= -5.8693 XXXZ= 4.7257 YYYX= -3.4456 YYYZ= -6.4358 ZZZX= 3.7714 ZZZY= 1.6303 XXYY= -86.6895 XXZZ= -93.5117 YYZZ= -83.2528 XXYZ= 2.0814 YYXZ= 1.3494 ZZXY= -2.3955 N-N= 2.032945956508D+02 E-N=-9.440539938113D+02 KE= 2.309551872585D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 8 10:51:07 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 10:51:08 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= 85.975607934 ECS= 2.332404798 EG= 0.203224253 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.511236985 EAtT= 31.284421835 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 119.7956588198 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 10:51:08 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 10:51:08 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 10:51:08 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_fc1_gdv_1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri May 8 10:51:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 0.156644895637498 DIIS: error= 2.16D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.156644895637498 IErMin= 1 ErrMin= 2.16D-02 ErrMax= 2.16D-02 EMaxC= 1.00D-01 BMatC= 2.17D-02 BMatP= 2.17D-02 IDIUse=3 WtCom= 7.84D-01 WtEn= 2.16D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=9.96D-03 MaxDP=4.79D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.701571964421106E-01 Delta-E= -0.086487699195 Rises=F Damp=F DIIS: error= 1.01D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.701571964421106E-01 IErMin= 2 ErrMin= 1.01D-02 ErrMax= 1.01D-02 EMaxC= 1.00D-01 BMatC= 3.97D-03 BMatP= 2.17D-02 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01 Coeff-Com: -0.640D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.575D+00 0.158D+01 RMSDP=7.36D-03 MaxDP=3.54D-02 DE=-8.65D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.474073492143958E-01 Delta-E= -0.022749847228 Rises=F Damp=F DIIS: error= 2.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.474073492143958E-01 IErMin= 3 ErrMin= 2.02D-03 ErrMax= 2.02D-03 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 3.97D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: 0.253D+00-0.809D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.248D+00-0.792D+00 0.154D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=1.87D-03 MaxDP=8.11D-03 DE=-2.27D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.463371090020104E-01 Delta-E= -0.001070240212 Rises=F Damp=F DIIS: error= 2.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.463371090020104E-01 IErMin= 4 ErrMin= 2.68D-04 ErrMax= 2.68D-04 EMaxC= 1.00D-01 BMatC= 4.04D-06 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 Coeff-Com: -0.982D-01 0.325D+00-0.739D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.979D-01 0.324D+00-0.737D+00 0.151D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.76D-04 MaxDP=1.37D-03 DE=-1.07D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.463127150485860E-01 Delta-E= -0.000024393953 Rises=F Damp=F DIIS: error= 3.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.463127150485860E-01 IErMin= 5 ErrMin= 3.49D-05 ErrMax= 3.49D-05 EMaxC= 1.00D-01 BMatC= 9.00D-08 BMatP= 4.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01-0.476D-01 0.117D+00-0.345D+00 0.126D+01 Coeff: 0.143D-01-0.476D-01 0.117D+00-0.345D+00 0.126D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=1.33D-04 DE=-2.44D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.463122505755535E-01 Delta-E= -0.000000464473 Rises=F Damp=F DIIS: error= 6.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.463122505755535E-01 IErMin= 6 ErrMin= 6.43D-06 ErrMax= 6.43D-06 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 9.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.641D-02-0.180D-01 0.765D-01-0.428D+00 0.137D+01 Coeff: -0.189D-02 0.641D-02-0.180D-01 0.765D-01-0.428D+00 0.137D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=7.68D-06 MaxDP=3.65D-05 DE=-4.64D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.463122262330558E-01 Delta-E= -0.000000024342 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.463122262330558E-01 IErMin= 7 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 3.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-04-0.174D-03 0.145D-02-0.149D-01 0.118D+00-0.567D+00 Coeff-Com: 0.146D+01 Coeff: 0.392D-04-0.174D-03 0.145D-02-0.149D-01 0.118D+00-0.567D+00 Coeff: 0.146D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=1.94D-05 DE=-2.43D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.463122235802587E-01 Delta-E= -0.000000002653 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.463122235802587E-01 IErMin= 8 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 4.22D-11 BMatP= 2.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.731D-04-0.228D-03 0.160D-03 0.371D-02-0.382D-01 0.225D+00 Coeff-Com: -0.819D+00 0.163D+01 Coeff: 0.731D-04-0.228D-03 0.160D-03 0.371D-02-0.382D-01 0.225D+00 Coeff: -0.819D+00 0.163D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=1.09D-05 DE=-2.65D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.463122230131034E-01 Delta-E= -0.000000000567 Rises=F Damp=F DIIS: error= 5.17D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.463122230131034E-01 IErMin= 9 ErrMin= 5.17D-07 ErrMax= 5.17D-07 EMaxC= 1.00D-01 BMatC= 9.31D-12 BMatP= 4.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-04 0.136D-03-0.262D-03 0.535D-05 0.421D-02-0.445D-01 Coeff-Com: 0.277D+00-0.114D+01 0.190D+01 Coeff: -0.412D-04 0.136D-03-0.262D-03 0.535D-05 0.421D-02-0.445D-01 Coeff: 0.277D+00-0.114D+01 0.190D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=7.69D-06 DE=-5.67D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.463122228565567E-01 Delta-E= -0.000000000157 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.463122228565567E-01 IErMin=10 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 8.35D-13 BMatP= 9.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.366D-04 0.968D-04-0.426D-03 0.262D-02-0.963D-02 Coeff-Com: 0.272D-02 0.197D+00-0.716D+00 0.152D+01 Coeff: 0.113D-04-0.366D-04 0.968D-04-0.426D-03 0.262D-02-0.963D-02 Coeff: 0.272D-02 0.197D+00-0.716D+00 0.152D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=2.34D-06 DE=-1.57D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.463122228449606E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.37D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.463122228449606E-01 IErMin=11 ErrMin= 2.37D-08 ErrMax= 2.37D-08 EMaxC= 1.00D-01 BMatC= 4.62D-14 BMatP= 8.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-05 0.474D-05-0.204D-04 0.180D-03-0.142D-02 0.664D-02 Coeff-Com: -0.152D-01-0.223D-01 0.183D+00-0.589D+00 0.144D+01 Coeff: -0.153D-05 0.474D-05-0.204D-04 0.180D-03-0.142D-02 0.664D-02 Coeff: -0.152D-01-0.223D-01 0.183D+00-0.589D+00 0.144D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=2.92D-07 DE=-1.16D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.463122228445485E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.36D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.463122228445485E-01 IErMin=12 ErrMin= 7.36D-09 ErrMax= 7.36D-09 EMaxC= 1.00D-01 BMatC= 4.07D-15 BMatP= 4.62D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-08 0.106D-06 0.451D-05-0.742D-04 0.639D-03-0.307D-02 Coeff-Com: 0.762D-02 0.458D-02-0.664D-01 0.236D+00-0.763D+00 0.158D+01 Coeff: 0.107D-08 0.106D-06 0.451D-05-0.742D-04 0.639D-03-0.307D-02 Coeff: 0.762D-02 0.458D-02-0.664D-01 0.236D+00-0.763D+00 0.158D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=9.45D-08 DE=-4.12D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.463122228445627E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.55D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.463122228445485E-01 IErMin=13 ErrMin= 2.55D-09 ErrMax= 2.55D-09 EMaxC= 1.00D-01 BMatC= 3.11D-16 BMatP= 4.07D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-06-0.544D-06-0.855D-06 0.302D-04-0.277D-03 0.135D-02 Coeff-Com: -0.331D-02-0.196D-02 0.292D-01-0.106D+00 0.354D+00-0.908D+00 Coeff-Com: 0.163D+01 Coeff: 0.150D-06-0.544D-06-0.855D-06 0.302D-04-0.277D-03 0.135D-02 Coeff: -0.331D-02-0.196D-02 0.292D-01-0.106D+00 0.354D+00-0.908D+00 Coeff: 0.163D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=3.98D-09 MaxDP=3.76D-08 DE= 1.42D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=3.98D-09 MaxDP=3.76D-08 DE= 1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.463122228446E-01 A.U. after 14 cycles Convg = 0.3978D-08 -V/T = 1.0009 KE=-4.958832661817D+01 PE=-1.690922489944D+02 EE= 9.893122901557D+01 Leave Link 502 at Fri May 8 10:51:09 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. ********************************************************************** Alpha occ. eigenvalues -- -1.43915 -1.15818 -1.15503 -0.85442 -0.84949 Alpha occ. eigenvalues -- -0.65965 -0.60291 -0.56553 -0.52368 -0.52345 Alpha occ. eigenvalues -- -0.49486 -0.43848 -0.43745 -0.35589 -0.35088 Alpha virt. eigenvalues -- 0.01567 0.01927 0.10218 0.15038 0.15156 Alpha virt. eigenvalues -- 0.15664 0.16097 0.16995 0.17018 0.18979 Alpha virt. eigenvalues -- 0.18997 0.20563 0.20680 0.20848 0.22483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.869028 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869028 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128999 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129234 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129238 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 0.871233 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.128993 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871338 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.130167 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871342 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871231 Mulliken atomic charges: 1 1 H 0.130972 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 0.130972 23 H 0.000000 24 H 0.000000 25 C -0.130170 26 C -0.128999 27 C -0.129234 28 C -0.129238 29 H 0.128767 30 C -0.128993 31 H 0.128662 32 C -0.130167 33 H 0.128658 34 H 0.128769 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 0.000802 26 C -0.000232 27 C -0.000572 28 C -0.000579 29 H 0.000000 30 C -0.000224 31 H 0.000000 32 C 0.000805 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= 0.0295 Y= 0.5094 Z= -0.1823 Tot= 0.5419 N-N= 1.197956588198D+02 E-N=-1.690922489850D+02 KE=-4.958832661817D+01 Leave Link 601 at Fri May 8 10:51:09 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: 0.046312222845 ONIOM: gridpoint 2 method: high system: model energy: -230.589032583328 ONIOM: gridpoint 3 method: low system: real energy: -0.014098765412 ONIOM: extrapolated energy = -230.649443571585 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.25837094D-02 2.17936008D-01-7.79842311D-02 ONIOM: Dipole moment (Debye): X= 0.0320 Y= 0.5539 Z= -0.1982 Tot= 0.5892 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Fri May 8 10:51:09 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,nroot=2)/6-31g(d):am1) geom=check Guess=read nosymm\\le bicyclo -2 carbone por avoir un cycle plus tendu \\0,1\C,0,-2.7876727358,0.1246243312,0.9139131826\H,0,-2.9571624025,0. 357969174,1.999103213\H,0,-3.6081706715,-0.5705606298,0.5912601016\C,0 ,-2.8916409895,1.4164327838,0.1002466943\H,0,-3.054401753,1.1513696279 ,-0.9775134429\H,0,-3.8065791215,1.9650036594,0.4484914014\C,0,-1.6862 392507,2.3369641156,0.2226211487\H,0,-1.1896757154,2.1539483652,1.2127 894316\H,0,-2.0450898501,3.4002812338,0.2327020096\C,0,-0.6781713839,2 .1730638405,-0.9072988257\H,0,-0.8613153703,2.9578822613,-1.686669172\ H,0,-0.8402459139,1.1785613558,-1.404750182\C,0,0.7637590819,2.2585920 736,-0.433999859\H,0,1.0552073225,3.3352008748,-0.320624938\H,0,0.8410 656634,1.7929513794,0.5857746532\C,0,1.7409951935,1.5662074933,-1.3748 823588\H,0,1.1922844279,0.8492467357,-2.0422698778\H,0,2.2054056696,2. 3390369868,-2.0430551533\C,0,2.8501873901,0.814881213,-0.653500187\H,0 ,3.8026963653,0.9217833995,-1.2370664566\H,0,3.0246177154,1.2778821111 ,0.3532351572\C,0,2.585507673,-0.6808429064,-0.4676319106\H,0,2.738403 5204,-1.2066963166,-1.4478943549\H,0,3.341915359,-1.0931435725,0.25242 74397\C,0,1.2158387368,-0.9004344648,0.0271626133\C,0,0.1964709494,-1. 2613815403,-0.8676736096\C,0,0.8775688548,-0.5191224115,1.3349122857\C ,0,-1.1392812105,-1.0662602465,-0.5201276063\H,0,0.4454950634,-1.59507 1906,-1.8598198701\C,0,-0.457451057,-0.3123792897,1.6782710003\H,0,1.6 544399136,-0.2776029513,2.0389501046\C,0,-1.4666588327,-0.4970959153,0 .7203019538\H,0,-1.912560159,-1.2465920027,-1.2461102806\H,0,-0.702856 0288,0.0844480906,2.6478141441\\Version=EM64L-GDVRevH.01\HF=0.0463122\ RMSD=3.978e-09\Dipole=0.0125837,0.217936,-0.0779842\Quadrupole=1.60687 17,-2.8570621,1.2501904,-0.2600731,0.1945595,1.7359031\PG=C01 [X(C14H2 0)]\\@ The archive entry for this job was punched. WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 0 minutes 36.6 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian DV at Fri May 8 10:51:09 2009.