Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2536446.cx1/Gau-15163.inp -scrdir=/tmp/pbs.2536446.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 15164. 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 7-May-2009 ****************************************** %chk=/work/alasoro/ONIOM/oniom_bicyclo_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 Thu May 7 13:00:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ------------------------------------------------------ essai oniom 3 --- > calcul des orbitale en vue du cass ------------------------------------------------------ Redundant internal coordinates taken from checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_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,0,2.438397666,4.6035354543,1.4460867091 H,0,2.0206687874,3.8068408794,2.1199825613 H,0,1.5646375422,5.0883706361,0.9298691963 C,0,3.3140301827,3.9434451977,0.3892904666 H,0,3.5843785128,4.7050527445,-0.3892810738 H,0,2.699569751,3.1534851799,-0.1190721327 C,0,4.577517519,3.3102103399,0.9446538251 H,0,4.4251220338,3.0581027201,2.027695801 H,0,4.7809953866,2.3478625999,0.4056544554 C,0,5.7789462967,4.2232274772,0.8005341223 H,0,5.5127254045,5.2349460138,1.2133748153 H,0,6.0111098074,4.3662152137,-0.2876169974 C,0,7.0096612423,3.6962937538,1.5126278111 H,0,7.5885844609,3.0357568923,0.8153421696 H,0,6.7090638945,3.0636512195,2.3889810144 C,0,7.9036167413,4.8264799495,1.9935502207 H,0,8.9486517668,4.4422964502,2.1275498337 H,0,7.9466265426,5.6249760335,1.2066835455 C,0,7.40983573,5.4086519786,3.3037561077 H,0,6.2932751038,5.2901107988,3.3680303432 H,0,7.8487616718,4.8285862731,4.1577133854 C,0,7.7507054402,6.8770788082,3.4627767236 H,0,8.8635620574,6.9885946833,3.5471195605 H,0,7.4294831496,7.4387147334,2.545653217 C,0,7.0875764657,7.4839566439,4.68659685 H,0,6.8808322206,6.6798771267,5.4415666081 H,0,7.7945615474,8.2133030992,5.1642952489 C,0,5.7918893653,8.224567834,4.3831198886 H,0,5.3541795814,8.5853748465,5.3542999468 H,0,6.0304771189,9.1369463903,3.7715939061 C,0,4.8065900923,7.3852288873,3.6783576621 C,0,4.2475238563,6.2647811771,4.3112489997 C,0,4.4707733707,7.6534499685,2.3432731498 C,0,3.4390638171,5.3813870422,3.5969242279 H,0,4.4834493415,6.0601731616,5.3408699743 C,0,3.6508747641,6.7774303767,1.6329153024 H,0,4.8764454646,8.5199399059,1.8509227749 C,0,3.1638928782,5.610493576,2.2408332128 H,0,3.0555816113,4.5005807609,4.0815944291 H,0,3.4298519475,6.9723942719,0.5981249898 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 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 1 1 AtZEff= -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 -3.9000000 -1.0000000 -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 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 12 1 12 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 0 1 0 1 1 AtZEff= -3.9000000 -3.9000000 -3.9000000 -3.9000000 -1.0000000 -3.9000000 -1.0000000 -3.9000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu May 7 13:00:52 2009, MaxMem= 157286400 cpu: 0.2 (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 2.438398 4.603535 1.446087 2 1 0 2.020669 3.806841 2.119983 3 1 0 1.564638 5.088371 0.929869 4 6 0 3.314030 3.943445 0.389290 5 1 0 3.584379 4.705053 -0.389281 6 1 0 2.699570 3.153485 -0.119072 7 6 0 4.577518 3.310210 0.944654 8 1 0 4.425122 3.058103 2.027696 9 1 0 4.780995 2.347863 0.405654 10 6 0 5.778946 4.223227 0.800534 11 1 0 5.512725 5.234946 1.213375 12 1 0 6.011110 4.366215 -0.287617 13 6 0 7.009661 3.696294 1.512628 14 1 0 7.588584 3.035757 0.815342 15 1 0 6.709064 3.063651 2.388981 16 6 0 7.903617 4.826480 1.993550 17 1 0 8.948652 4.442296 2.127550 18 1 0 7.946627 5.624976 1.206684 19 6 0 7.409836 5.408652 3.303756 20 1 0 6.293275 5.290111 3.368030 21 1 0 7.848762 4.828586 4.157713 22 6 0 7.750705 6.877079 3.462777 23 1 0 8.863562 6.988595 3.547120 24 1 0 7.429483 7.438715 2.545653 25 6 0 7.087576 7.483957 4.686597 26 1 0 6.880832 6.679877 5.441567 27 1 0 7.794562 8.213303 5.164295 28 6 0 5.791889 8.224568 4.383120 29 1 0 5.354180 8.585375 5.354300 30 1 0 6.030477 9.136946 3.771594 31 6 0 4.806590 7.385229 3.678358 32 6 0 4.247524 6.264781 4.311249 33 6 0 4.470773 7.653450 2.343273 34 6 0 3.439064 5.381387 3.596924 35 1 0 4.483449 6.060173 5.340870 36 6 0 3.650875 6.777430 1.632915 37 1 0 4.876445 8.519940 1.850923 38 6 0 3.163893 5.610494 2.240833 39 1 0 3.055582 4.500581 4.081594 40 1 0 3.429852 6.972394 0.598125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123991 0.000000 3 H 1.124723 1.807388 0.000000 4 C 1.522915 2.164888 2.159503 0.000000 5 H 2.166138 3.090045 2.442630 1.122189 0.000000 6 H 2.149553 2.429227 2.476314 1.122511 1.806450 7 C 2.549502 2.857537 3.498502 1.518491 2.170551 8 H 2.583352 2.520024 3.675538 2.168578 3.043201 9 H 3.414429 3.561873 4.257951 2.167519 2.760464 10 C 3.423542 4.004869 4.304137 2.514600 2.542429 11 H 3.147114 3.880191 3.960967 2.679804 2.562775 12 H 3.978231 4.693938 4.666358 2.812681 2.452381 13 C 4.660898 5.027041 5.650289 3.870486 4.045666 14 H 5.420350 5.770472 6.365083 4.390585 4.502369 15 H 4.636689 4.754549 5.717833 4.037209 4.491837 16 C 5.497094 5.971995 6.432936 4.941427 4.934415 17 H 6.547809 6.957069 7.508363 5.917716 5.931181 18 H 5.607249 6.265517 6.410488 4.995661 4.735248 19 C 5.367899 5.745454 6.316982 5.236083 5.363553 20 H 4.361804 4.691788 5.324034 4.422929 4.668812 21 H 6.056039 6.258033 7.069419 5.962237 6.235013 22 C 6.120184 6.637980 6.919721 6.143013 6.075716 23 H 7.168374 7.680200 7.983430 7.074046 6.969906 24 H 5.844504 6.528934 6.521602 5.814100 5.556220 25 C 6.357090 6.766258 7.096104 6.726196 6.764558 26 H 6.325368 6.550454 7.151939 6.762812 6.983217 27 H 7.452784 7.875442 8.155214 7.817130 7.802286 28 C 5.743165 6.233796 6.295263 6.357552 6.327393 29 H 6.295313 6.663895 6.794502 7.096551 7.153867 30 H 6.234006 6.871420 6.664089 6.766943 6.552706 31 C 4.281260 4.795284 4.831149 4.989146 5.022234 32 C 3.773835 3.975173 4.473874 4.652072 4.996749 33 C 3.773258 4.566100 4.125890 4.349740 4.116503 34 C 2.496495 2.583098 3.272998 3.517417 4.045785 35 H 4.633936 4.638632 5.377805 5.510555 5.956451 36 C 2.496162 3.423333 2.774812 3.113124 2.896282 37 H 4.631003 5.517350 4.857168 5.051912 4.608830 38 C 1.473747 2.138862 2.132805 2.495957 2.813207 39 H 2.708767 2.323842 3.535786 3.743034 4.506680 40 H 2.704351 3.784518 2.671820 3.038348 2.477839 6 7 8 9 10 6 H 0.000000 7 C 2.163969 0.000000 8 H 2.755946 1.122391 0.000000 9 H 2.292749 1.121622 1.806130 0.000000 10 C 3.387120 1.515850 2.167091 2.160747 0.000000 11 H 3.744561 2.156718 2.566057 3.085951 1.124671 12 H 3.530640 2.165369 3.096319 2.463241 1.121792 13 C 4.640471 2.527247 2.711536 2.830302 1.516376 14 H 4.978901 3.026313 3.387889 2.919520 2.164508 15 H 4.730163 2.586573 2.312347 2.857164 2.175523 16 C 5.860392 3.802919 3.902339 4.291354 2.510264 17 H 6.764567 4.667727 4.731626 4.972015 3.443254 18 H 5.949580 4.096059 4.434399 4.626266 2.613177 19 C 6.244048 4.241562 4.007733 4.967718 3.214211 20 H 5.444242 3.568835 3.204427 4.440663 2.827510 21 H 6.900075 4.830140 4.403737 5.444550 3.990144 22 C 7.225563 5.397464 5.263415 6.219242 4.244796 23 H 8.132886 6.218804 6.120226 6.933437 4.970497 24 H 6.916360 5.267016 5.337062 6.124611 4.013611 25 C 7.816779 6.141880 5.809183 7.072923 5.238927 26 H 7.799942 6.073067 5.549980 6.966784 5.365488 27 H 8.914857 7.224615 6.911401 8.132013 6.247065 28 C 7.453057 6.119531 5.840243 7.167831 5.370830 29 H 8.155377 6.919216 6.517682 7.982743 6.320248 30 H 7.876169 6.637284 6.524622 7.680001 5.747617 31 C 6.063634 4.912371 4.646959 6.007187 4.384700 32 C 5.630637 4.491364 3.940678 5.557024 4.340313 33 C 5.426784 4.564128 4.606397 5.656842 3.982184 34 C 4.395342 3.552519 2.971942 4.602961 3.825726 35 H 6.437548 5.186315 4.471348 6.182729 5.066294 36 C 4.136112 3.654311 3.819517 4.733330 3.427171 37 H 6.117067 5.296410 5.483303 6.339752 4.514373 38 C 3.438261 2.994949 2.854965 4.077703 3.292032 39 H 4.425721 3.684246 2.859175 4.596062 4.273055 40 H 3.953701 3.853415 4.284380 4.821714 3.621758 11 12 13 14 15 11 H 0.000000 12 H 1.804455 0.000000 13 C 2.167446 2.164897 0.000000 14 H 3.050255 2.339886 1.121458 0.000000 15 H 2.743683 3.057448 1.121869 1.802962 0.000000 16 C 2.547917 2.999525 1.519133 2.166589 2.165846 17 H 3.642746 3.803679 2.166641 2.355849 2.642870 18 H 2.464963 2.750207 2.165946 2.642990 3.080548 19 C 2.828232 3.992627 2.510070 3.443078 2.612838 20 H 2.292344 3.781132 2.548721 3.643646 2.467497 21 H 3.780387 4.832361 2.997108 3.801759 2.746329 22 C 3.572809 4.836950 3.803895 4.668077 4.096375 23 H 4.444070 5.451473 4.291311 4.971227 4.624752 24 H 3.210222 4.413554 3.905010 4.733427 4.436748 25 C 4.427355 5.968408 4.942321 5.918116 4.996140 26 H 4.673023 6.239631 4.935071 5.931482 4.735491 27 H 5.448592 6.906818 5.861239 6.764821 5.949755 28 C 4.366126 6.062238 5.497996 6.548352 5.608285 29 H 5.328956 7.075598 6.434452 7.509525 6.412352 30 H 4.694482 6.263980 5.971803 6.956410 6.265542 31 C 3.346414 5.127794 4.811668 5.903749 4.894684 32 C 3.501160 5.278670 4.696681 5.814692 4.472307 33 C 2.865571 4.483317 4.774412 5.777405 5.106690 34 C 3.162724 4.768192 4.464638 5.518850 4.186159 35 H 4.333200 6.073146 5.159953 6.266527 4.758797 36 C 2.453927 3.882411 4.559531 5.493096 4.869940 37 H 3.406245 4.807728 5.285132 6.205190 5.780924 38 C 2.591085 4.005987 4.357107 5.314056 4.367676 39 H 3.847536 5.276667 4.783431 5.776004 4.275236 40 H 2.781298 3.773539 4.938034 5.730563 5.407279 16 17 18 19 20 16 C 0.000000 17 H 1.121450 0.000000 18 H 1.121876 1.802992 0.000000 19 C 1.516372 2.164546 2.175466 0.000000 20 H 2.167337 3.051001 2.741738 1.124674 0.000000 21 H 2.164859 2.341056 3.058168 1.121773 1.804479 22 C 2.527244 3.024247 2.587683 1.515835 2.156745 23 H 2.830161 2.916514 2.859697 2.160733 3.085984 24 H 2.711714 3.385440 2.312991 2.167086 2.565886 25 C 3.870479 4.389080 4.037768 2.514555 2.680017 26 H 4.045984 4.501705 4.492546 2.542851 2.564415 27 H 4.640699 4.977373 4.731305 3.387578 3.745061 28 C 4.660090 5.418332 4.635787 3.422303 3.145287 29 H 5.650094 6.363745 5.717295 4.303722 3.960547 30 H 5.024959 5.767006 4.752297 4.002709 3.876863 31 C 4.356300 5.312488 4.366634 3.289996 2.587674 32 C 4.561519 5.494597 4.871451 3.427567 2.454535 33 C 4.460771 5.514475 4.181877 3.820960 3.155473 34 C 4.776082 5.778972 5.107906 3.981673 2.864829 35 H 4.942074 5.734194 5.410591 3.624645 2.785778 36 C 4.692769 5.810676 4.468032 4.335326 3.493569 37 H 4.777631 5.769451 4.268708 4.267189 3.839377 38 C 4.810489 5.902623 4.893283 4.381618 3.341594 39 H 5.288628 6.208862 5.783744 4.515435 3.408107 40 H 5.154293 6.260806 4.752592 5.060237 4.324540 21 22 23 24 25 21 H 0.000000 22 C 2.165381 0.000000 23 H 2.463388 1.121606 0.000000 24 H 3.096337 1.122379 1.806135 0.000000 25 C 2.812492 1.518478 2.167468 2.168545 0.000000 26 H 2.452029 2.170525 2.759611 3.043545 1.122170 27 H 3.531636 2.163928 2.293018 2.755096 1.122484 28 C 3.976710 2.549455 3.414923 2.583711 1.522960 29 H 4.665642 3.498496 4.258095 3.675624 2.159540 30 H 4.692250 2.856844 3.562608 2.518757 2.164963 31 C 4.002626 2.995414 4.078427 2.857525 2.495835 32 C 3.880096 3.656104 4.734512 3.823652 3.113386 33 C 4.762652 3.551619 4.603028 2.973387 3.516753 34 C 4.479454 4.565670 5.657807 4.610988 4.349693 35 H 3.773856 3.856103 4.823370 4.288674 3.039196 36 C 5.272082 4.490761 5.557057 3.943129 4.651351 37 H 5.270867 3.682178 4.595563 2.858269 3.742113 38 C 5.121895 4.912864 6.007643 4.650867 4.988679 39 H 4.804993 5.298572 6.341018 5.488421 5.052083 40 H 6.065752 5.185083 6.182397 4.472960 5.509650 26 27 28 29 30 26 H 0.000000 27 H 1.806426 0.000000 28 C 2.166143 2.149665 0.000000 29 H 2.443196 2.475884 1.124705 0.000000 30 H 3.090162 2.429965 1.123976 1.807365 0.000000 31 C 2.812278 3.438269 1.473769 2.132835 2.138950 32 C 2.895554 4.135928 2.496196 2.774490 3.423373 33 C 4.044212 4.395358 2.496497 3.273404 2.583319 34 C 4.115161 5.426487 3.773270 4.125721 4.566197 35 H 2.478229 3.953557 2.704423 2.671141 3.784502 36 C 4.994794 5.630499 3.773828 4.474217 3.975395 37 H 4.505122 4.425818 2.708746 3.536405 2.324105 38 C 5.020350 6.063360 4.281255 4.831247 4.795456 39 H 4.607754 6.116738 4.631023 4.856838 5.517426 40 H 5.954306 6.437426 4.633934 5.378284 4.638905 31 32 33 34 35 31 C 0.000000 32 C 1.403036 0.000000 33 C 1.402557 2.418919 0.000000 34 C 2.427373 1.394365 2.792550 0.000000 35 H 2.150381 1.075939 3.394743 2.143091 0.000000 36 C 2.426712 2.791464 1.394364 2.418911 3.867372 37 H 2.152201 3.396246 1.076004 3.868475 4.287730 38 C 2.813293 2.426720 2.427365 1.402566 3.399069 39 H 3.398503 2.141465 3.868477 1.076003 2.461079 40 H 3.399070 3.867376 2.143104 3.394729 4.943263 36 37 38 39 40 36 C 0.000000 37 H 2.141469 0.000000 38 C 1.403017 3.398491 0.000000 39 H 3.396240 4.944359 2.152217 0.000000 40 H 1.075943 2.461104 2.150348 4.287715 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7059889 0.4777205 0.3307330 Leave Link 202 at Thu May 7 13:00:52 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 38 factor= 0.723886 0.723886 ONIOM: Cut between C /H 28 and C 31 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 Thu May 7 13:00:52 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= 556.350803897 ECS= 6.590154735 EG= 0.701880033 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.642838665 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 651.0826901737 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 Thu May 7 13:00:52 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= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 13:00:52 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 13:00:53 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_bicyclo_ fc1_gdv_1.chk B after Tr= 5.043469 4.492216 4.180214 Rot= 0.821086 0.506331 0.243402 0.101007 Ang= 69.61 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 13:00:53 2009, MaxMem= 157286400 cpu: 0.4 (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=918439. IEnd= 101405 IEndB= 101405 NGot= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.498795705221937E-01 DIIS: error= 4.07D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.498795705221937E-01 IErMin= 1 ErrMin= 4.07D-09 ErrMax= 4.07D-09 EMaxC= 1.00D-01 BMatC= 9.87D-16 BMatP= 9.87D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.31D-09 MaxDP=2.26D-08 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: RMSDP=1.31D-09 MaxDP=2.26D-08 DE=-1.00D+04 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498795705222E-01 A.U. after 2 cycles Convg = 0.1310D-08 -V/T = 0.9997 KE=-1.436706710579D+02 PE=-1.099100200552D+03 EE= 5.916383018658D+02 Leave Link 502 at Thu May 7 13:00:53 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 -- -1.48086 -1.37480 -1.37375 -1.24867 -1.22148 Alpha occ. eigenvalues -- -1.15894 -1.06865 -1.06703 -0.90711 -0.89941 Alpha occ. eigenvalues -- -0.86414 -0.79891 -0.78130 -0.77147 -0.75196 Alpha occ. eigenvalues -- -0.62358 -0.61105 -0.60734 -0.59080 -0.58123 Alpha occ. eigenvalues -- -0.55327 -0.55183 -0.54292 -0.53086 -0.52063 Alpha occ. eigenvalues -- -0.51658 -0.49698 -0.48636 -0.47623 -0.47297 Alpha occ. eigenvalues -- -0.46847 -0.46238 -0.44551 -0.44078 -0.43244 Alpha occ. eigenvalues -- -0.42034 -0.41927 -0.41580 -0.41435 -0.41398 Alpha occ. eigenvalues -- -0.40276 -0.39630 -0.35159 -0.33206 Alpha virt. eigenvalues -- 0.01650 0.02255 0.10380 0.13227 0.13795 Alpha virt. eigenvalues -- 0.14115 0.14316 0.14317 0.14632 0.14812 Alpha virt. eigenvalues -- 0.15290 0.15564 0.15687 0.15805 0.15898 Alpha virt. eigenvalues -- 0.16247 0.16259 0.16803 0.17148 0.17149 Alpha virt. eigenvalues -- 0.17256 0.17361 0.17397 0.17759 0.17918 Alpha virt. eigenvalues -- 0.18095 0.18211 0.18296 0.18675 0.18833 Alpha virt. eigenvalues -- 0.18966 0.19041 0.19377 0.19533 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0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 4.068677 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 4.125272 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 4.125303 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 4.125314 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.870710 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125260 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 1 C 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 27 H 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 H 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 37 H 0.871283 0.000000 0.000000 0.000000 38 C 0.000000 4.068679 0.000000 0.000000 39 H 0.000000 0.000000 0.871284 0.000000 40 H 0.000000 0.000000 0.000000 0.870709 Mulliken atomic charges: 1 1 C -0.122961 2 H 0.084534 3 H 0.087247 4 C -0.151620 5 H 0.080758 6 H 0.076532 7 C -0.152671 8 H 0.082372 9 H 0.074306 10 C -0.165352 11 H 0.095086 12 H 0.073798 13 C -0.153708 14 H 0.073391 15 H 0.079524 16 C -0.153697 17 H 0.073395 18 H 0.079509 19 C -0.165408 20 H 0.095147 21 H 0.073815 22 C -0.152654 23 H 0.074309 24 H 0.082324 25 C -0.151624 26 H 0.080774 27 H 0.076535 28 C -0.122958 29 H 0.087237 30 H 0.084549 31 C -0.068677 32 C -0.125272 33 C -0.125303 34 C -0.125314 35 H 0.129290 36 C -0.125260 37 H 0.128717 38 C -0.068679 39 H 0.128716 40 H 0.129291 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048820 2 H 0.000000 3 H 0.000000 4 C 0.005670 5 H 0.000000 6 H 0.000000 7 C 0.004007 8 H 0.000000 9 H 0.000000 10 C 0.003533 11 H 0.000000 12 H 0.000000 13 C -0.000793 14 H 0.000000 15 H 0.000000 16 C -0.000793 17 H 0.000000 18 H 0.000000 19 C 0.003555 20 H 0.000000 21 H 0.000000 22 C 0.003979 23 H 0.000000 24 H 0.000000 25 C 0.005685 26 H 0.000000 27 H 0.000000 28 C 0.048828 29 H 0.000000 30 H 0.000000 31 C -0.068677 32 C 0.004018 33 C 0.003414 34 C 0.003401 35 H 0.000000 36 C 0.004032 37 H 0.000000 38 C -0.068679 39 H 0.000000 40 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= 0.0886 Y= -0.0574 Z= -0.0306 Tot= 0.1099 N-N= 6.510826901737D+02 E-N=-1.099100200549D+03 KE=-1.436706710579D+02 Leave Link 601 at Thu May 7 13:00:53 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 Thu May 7 13:00:54 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 203.1993510231 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= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 13:00:54 2009, MaxMem= 157286400 cpu: 0.2 (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 5.420D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 13:00:54 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 13:00:54 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_bicyclo_ fc1_gdv_1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 13:00:55 2009, MaxMem= 157286400 cpu: 0.4 (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 Thu May 7 13:00:58 2009, MaxMem= 157286400 cpu: 3.2 (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 -0.554662 CU -0.531892 UV -0.512320 TOTAL -229.340698 WARNING! : large rotation I J = 24 21 Step scaled by 2.6239146254435040E-002 ITN= 1 MaxIt= 64 E= -227.7418228650 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 20 19 Step scaled by 7.4981095250682431E-002 ITN= 2 MaxIt= 64 E= -227.8210179874 DE=-7.92D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 21 Step scaled by 0.5764426031517698 ITN= 3 MaxIt= 64 E= -228.0188829608 DE=-1.98D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 23 Step scaled by 0.2897786286176264 ITN= 4 MaxIt= 64 E= -228.8209285987 DE=-8.02D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 21 Step scaled by 6.3819313279726980E-002 ITN= 5 MaxIt= 64 E= -229.2538802814 DE=-4.33D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 21 19 Step scaled by 0.1277195745411500 ITN= 6 MaxIt= 64 E= -229.3424917541 DE=-8.86D-02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 20 19 Step scaled by 0.7405121641260585 ITN= 7 MaxIt= 64 E= -229.4921103733 DE=-1.50D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 21 19 Step scaled by 0.3493889061427331 ITN= 8 MaxIt= 64 E= -229.8344041393 DE=-3.42D-01 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.0173001982 DE=-1.83D-01 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.2356406963 DE=-2.18D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 21 Step scaled by 0.2066291847061561 ITN= 11 MaxIt= 64 E= -230.3669318704 DE=-1.31D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 19 Step scaled by 0.3087302574266581 ITN= 12 MaxIt= 64 E= -230.4233786900 DE=-5.64D-02 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4844784927 DE=-6.11D-02 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5596745149 DE=-7.52D-02 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5789565885 DE=-1.93D-02 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5894216271 DE=-1.05D-02 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5922155905 DE=-2.79D-03 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5931750852 DE=-9.59D-04 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5934109613 DE=-2.36D-04 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5934820021 DE=-7.10D-05 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5935041298 DE=-2.21D-05 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5935108874 DE=-6.76D-06 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5935132477 DE=-2.36D-06 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5935141442 DE=-8.96D-07 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5935144964 DE=-3.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.5935146372 DE=-1.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -230.5935146942 DE=-5.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 28 MaxIt= 64 E= -230.5935147176 DE=-2.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 29 MaxIt= 64 E= -230.5935147273 DE=-9.68D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7708414013 ( 3) 0.9360609 ( 26)-0.1729972 ( 29)-0.1563986 ( 14)-0.1512608 ( 66) 0.1118926 ( 55)-0.1115031 ( 21)-0.0661603 ( 67)-0.0408898 ( 11)-0.0405006 ( 110)-0.0389851 ( 60) 0.0357812 ( 1)-0.0352781 ( 98)-0.0349097 ( 40)-0.0348666 ( 135)-0.0342220 ( 74) 0.0339630 ( 57) 0.0326067 ( 119)-0.0271938 ( 108)-0.0266993 ( 157)-0.0158010 ( 158) 0.0145369 ( 146) 0.0143621 ( 103) 0.0141653 ( 41)-0.0132175 ( 27)-0.0117004 ( 22) 0.0114070 ( 117)-0.0112780 ( 94) 0.0107668 ( 114)-0.0107413 ( 122) 0.0106108 ( 133) 0.0092991 ( 31) 0.0089271 ( 30) 0.0083572 ( 100)-0.0080377 ( 101) 0.0079479 ( 162) 0.0076396 ( 147) 0.0072298 ( 70)-0.0069087 ( 149) 0.0066278 ( 56)-0.0062648 ( 155)-0.0057972 ( 87) 0.0053815 ( 171)-0.0050877 ( 143)-0.0045349 ( 68) 0.0039522 ( 54) 0.0035480 ( 154)-0.0024653 ( 69) 0.0019120 ( 175) 0.0018701 ( 71)-0.0016954 ( ( 2) EIGENVALUE -230.5935147313 ( 2) 0.6301436 ( 35)-0.6200774 ( 46) 0.2252462 ( 42)-0.1737918 ( 4) 0.1588509 ( 37) 0.1551897 ( 118)-0.1417040 ( 25) 0.1400490 ( 36) 0.1020119 ( 65) 0.0822157 ( 48)-0.0819552 ( 120)-0.0700925 ( 115)-0.0685040 ( 132)-0.0415351 ( 140) 0.0405084 ( 47) 0.0340875 ( 38)-0.0314993 ( 128) 0.0308687 ( 145) 0.0298643 ( 43)-0.0274122 ( 58)-0.0254405 ( 72)-0.0247605 ( 148) 0.0247196 ( 49)-0.0244796 ( 17)-0.0230376 ( 137)-0.0218251 ( 173)-0.0215752 ( 19) 0.0193614 ( 83)-0.0189439 ( 82)-0.0177521 ( 10)-0.0175878 ( 142)-0.0173442 ( 16)-0.0137693 ( 13) 0.0136301 ( 90)-0.0133320 ( 165)-0.0130202 ( 79) 0.0124824 ( 174) 0.0096537 ( 134) 0.0096498 ( 144) 0.0094795 ( 125) 0.0054143 ( 106) 0.0043224 ( 163) 0.0031887 ( 167)-0.0030433 ( 91)-0.0030154 ( 86)-0.0026389 ( 156) 0.0026117 ( 53) 0.0023390 ( 12) 0.0023252 ( 7)-0.0023170 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.144742D+01 2 -0.125380D-06 0.185663D+01 3 0.105586D-07 -0.103867D-06 0.579829D+00 4 -0.428152D-06 0.321238D-06 0.118059D-05 0.143744D+01 5 -0.371858D-06 -0.886833D-07 -0.508195D-06 -0.124031D-06 0.563534D+00 6 -0.585805D-07 0.512673D-07 -0.570052D-06 0.639145D-07 0.178967D-05 6 6 0.115140D+00 MCSCF converged. Leave Link 510 at Thu May 7 13:02:03 2009, MaxMem= 157286400 cpu: 63.7 (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 0.472780 0.000010 0.000112 0.002599 0.002596 -0.030798 2 H 0.000010 0.472789 0.388451 -0.030848 -0.030801 0.002596 3 C 0.000112 0.388451 5.104278 0.441045 0.441096 -0.055724 4 C 0.002599 -0.030848 0.441045 5.107049 -0.057105 0.441075 5 C 0.002596 -0.030801 0.441096 -0.057105 5.106555 -0.009604 6 C -0.030798 0.002596 -0.055724 0.441075 -0.009604 5.106560 7 H -0.000105 -0.001703 -0.031325 0.387992 0.002739 -0.031718 8 C -0.030849 0.002599 -0.055858 -0.009520 0.441091 -0.057106 9 H -0.000106 -0.001688 -0.031111 0.002722 0.387883 0.000094 10 C 0.388454 0.000112 -0.009491 -0.055857 -0.055725 0.441108 11 H -0.001688 -0.000106 0.002661 -0.031846 0.000094 0.387882 12 H -0.001703 -0.000105 0.002648 0.000096 -0.031717 0.002739 7 8 9 10 11 12 1 H -0.000105 -0.030849 -0.000106 0.388454 -0.001688 -0.001703 2 H -0.001703 0.002599 -0.001688 0.000112 -0.000106 -0.000105 3 C -0.031325 -0.055858 -0.031111 -0.009491 0.002661 0.002648 4 C 0.387992 -0.009520 0.002722 -0.055857 -0.031846 0.000096 5 C 0.002739 0.441091 0.387883 -0.055725 0.000094 -0.031717 6 C -0.031718 -0.057106 0.000094 0.441108 0.387882 0.002739 7 H 0.477213 0.000096 -0.000105 0.002648 -0.001949 0.000009 8 C 0.000096 5.107027 -0.031845 0.441051 0.002722 0.387991 9 H -0.000105 -0.031845 0.477047 0.002661 0.000009 -0.001949 10 C 0.002648 0.441051 0.002661 5.104262 -0.031109 -0.031329 11 H -0.001949 0.002722 0.000009 -0.031109 0.477048 -0.000105 12 H 0.000009 0.387991 -0.001949 -0.031329 -0.000105 0.477215 Mulliken atomic charges: 1 1 H 0.198698 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 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.198694 29 H 0.000000 30 H 0.000000 31 C -0.196783 32 C -0.197402 33 C -0.197104 34 C -0.197105 35 H 0.196208 36 C -0.197400 37 H 0.196386 38 C -0.196786 39 H 0.196386 40 H 0.196208 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 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C 0.001911 32 C -0.001194 33 C -0.000718 34 C -0.000719 35 H 0.000000 36 C -0.001193 37 H 0.000000 38 C 0.001912 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 10494.8512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1499 Y= -0.0967 Z= -0.0519 Tot= 0.1858 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4686 YY= -35.3931 ZZ= -33.1504 XY= 3.3894 XZ= 1.7450 YZ= -1.5860 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7979 YY= -0.7224 ZZ= 1.5203 XY= 3.3894 XZ= 1.7450 YZ= -1.5860 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -428.0584 YYY= -679.7943 ZZZ= -293.9129 XYY= -97.6809 XXY= -209.6552 XXZ= -93.5867 XZZ= -121.1561 YZZ= -222.7630 YYZ= -120.2494 XYZ= 14.6835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3540.4828 YYYY= -9029.0944 ZZZZ= -1999.7967 XXXY= -2705.7343 XXXZ= -1223.8600 YYYX= -2343.4752 YYYZ= -2148.9459 ZZZX= -1141.8493 ZZZY= -1931.8077 XXYY= -1817.9083 XXZZ= -825.7454 YYZZ= -1878.0071 XXYZ= -551.8662 YYXZ= -296.7741 ZZXY= -805.7253 N-N= 2.031993510231D+02 E-N=-9.438675601997D+02 KE= 2.309474389503D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu May 7 13:02:03 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 Thu May 7 13:02:03 2009, MaxMem= 157286400 cpu: 0.2 (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= 85.925495693 ECS= 2.332606612 EG= 0.202961162 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.461063467 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 119.7454853016 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 Thu May 7 13:02:04 2009, MaxMem= 157286400 cpu: 0.2 (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 Thu May 7 13:02:04 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 13:02:04 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_bicyclo_ fc1_gdv_1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 13:02:04 2009, MaxMem= 157286400 cpu: 0.3 (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=882402. IEnd= 80177 IEndB= 80177 NGot= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 2.90263139907850 DIIS: error= 7.94D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 2.90263139907850 IErMin= 1 ErrMin= 7.94D-02 ErrMax= 7.94D-02 EMaxC= 1.00D-01 BMatC= 2.91D-01 BMatP= 2.91D-01 IDIUse=3 WtCom= 2.06D-01 WtEn= 7.94D-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=5.49D-02 MaxDP=2.73D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.852972174896962 Delta-E= -2.049659224182 Rises=F Damp=F DIIS: error= 5.21D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.852972174896962 IErMin= 2 ErrMin= 5.21D-02 ErrMax= 5.21D-02 EMaxC= 1.00D-01 BMatC= 1.06D-01 BMatP= 2.91D-01 IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01 Coeff-Com: -0.472D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.226D+00 0.123D+01 RMSDP=3.19D-02 MaxDP=1.77D-01 DE=-2.05D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= 0.197375947410720 Delta-E= -0.655596227486 Rises=F Damp=F DIIS: error= 2.36D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.197375947410720 IErMin= 3 ErrMin= 2.36D-02 ErrMax= 2.36D-02 EMaxC= 1.00D-01 BMatC= 2.25D-02 BMatP= 1.06D-01 IDIUse=3 WtCom= 7.64D-01 WtEn= 2.36D-01 Coeff-Com: 0.237D+00-0.116D+01 0.192D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.181D+00-0.886D+00 0.171D+01 RMSDP=2.03D-02 MaxDP=9.87D-02 DE=-6.56D-01 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= 0.448822612601703E-01 Delta-E= -0.152493686151 Rises=F Damp=F DIIS: error= 3.62D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.448822612601703E-01 IErMin= 4 ErrMin= 3.62D-03 ErrMax= 3.62D-03 EMaxC= 1.00D-01 BMatC= 7.86D-04 BMatP= 2.25D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.62D-02 Coeff-Com: -0.691D-01 0.398D+00-0.895D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.666D-01 0.384D+00-0.863D+00 0.155D+01 RMSDP=4.26D-03 MaxDP=1.93D-02 DE=-1.52D-01 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.393226819891623E-01 Delta-E= -0.005559579271 Rises=F Damp=F DIIS: error= 5.77D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.393226819891623E-01 IErMin= 5 ErrMin= 5.77D-04 ErrMax= 5.77D-04 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 7.86D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.77D-03 Coeff-Com: 0.372D-02-0.317D-01 0.939D-01-0.333D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.370D-02-0.316D-01 0.934D-01-0.331D+00 0.127D+01 Gap= 0.372 Goal= None Shift= 0.000 RMSDP=5.65D-04 MaxDP=2.65D-03 DE=-5.56D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392210504861623E-01 Delta-E= -0.000101631503 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392210504861623E-01 IErMin= 6 ErrMin= 1.01D-04 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 5.76D-07 BMatP= 1.59D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 Coeff-Com: -0.105D-03 0.338D-02-0.133D-01 0.791D-01-0.466D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.105D-03 0.338D-02-0.133D-01 0.790D-01-0.465D+00 0.140D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=9.24D-05 MaxDP=4.44D-04 DE=-1.02D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392178155431395E-01 Delta-E= -0.000003234943 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392178155431395E-01 IErMin= 7 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 5.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-04 0.813D-04 0.242D-03-0.801D-02 0.723D-01-0.344D+00 Coeff-Com: 0.128D+01 Coeff: -0.746D-04 0.813D-04 0.242D-03-0.801D-02 0.723D-01-0.344D+00 Coeff: 0.128D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=8.99D-05 DE=-3.23D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392177181051068E-01 Delta-E= -0.000000097438 Rises=F Damp=F DIIS: error= 3.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392177181051068E-01 IErMin= 8 ErrMin= 3.05D-06 ErrMax= 3.05D-06 EMaxC= 1.00D-01 BMatC= 8.52D-10 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-04-0.248D-03 0.721D-03-0.159D-02 0.625D-03 0.348D-01 Coeff-Com: -0.350D+00 0.132D+01 Coeff: 0.308D-04-0.248D-03 0.721D-03-0.159D-02 0.625D-03 0.348D-01 Coeff: -0.350D+00 0.132D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=2.46D-05 DE=-9.74D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392177122989210E-01 Delta-E= -0.000000005806 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.392177122989210E-01 IErMin= 9 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 8.42D-11 BMatP= 8.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04 0.117D-03-0.357D-03 0.109D-02-0.313D-02-0.516D-02 Coeff-Com: 0.140D+00-0.731D+00 0.160D+01 Coeff: -0.118D-04 0.117D-03-0.357D-03 0.109D-02-0.313D-02-0.516D-02 Coeff: 0.140D+00-0.731D+00 0.160D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=1.08D-05 DE=-5.81D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.392177113209726E-01 Delta-E= -0.000000000978 Rises=F Damp=F DIIS: error= 5.80D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.392177113209726E-01 IErMin=10 ErrMin= 5.80D-07 ErrMax= 5.80D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 8.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.688D-05-0.740D-04 0.230D-03-0.804D-03 0.296D-02 0.611D-03 Coeff-Com: -0.958D-01 0.571D+00-0.164D+01 0.216D+01 Coeff: 0.688D-05-0.740D-04 0.230D-03-0.804D-03 0.296D-02 0.611D-03 Coeff: -0.958D-01 0.571D+00-0.164D+01 0.216D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=8.31D-06 DE=-9.78D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.392177110317107E-01 Delta-E= -0.000000000289 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.392177110317107E-01 IErMin=11 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.906D-06 0.100D-04-0.281D-04 0.122D-03-0.623D-03 0.584D-03 Coeff-Com: 0.142D-01-0.101D+00 0.362D+00-0.783D+00 0.151D+01 Coeff: -0.906D-06 0.100D-04-0.281D-04 0.122D-03-0.623D-03 0.584D-03 Coeff: 0.142D-01-0.101D+00 0.362D+00-0.783D+00 0.151D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=2.48D-06 DE=-2.89D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.392177110096270E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.392177110096270E-01 IErMin=12 ErrMin= 4.05D-08 ErrMax= 4.05D-08 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 1.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-07-0.916D-06 0.865D-06-0.109D-04 0.109D-03-0.214D-03 Coeff-Com: -0.170D-02 0.151D-01-0.679D-01 0.211D+00-0.660D+00 0.150D+01 Coeff: 0.566D-07-0.916D-06 0.865D-06-0.109D-04 0.109D-03-0.214D-03 Coeff: -0.170D-02 0.151D-01-0.679D-01 0.211D+00-0.660D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.40D-08 MaxDP=4.33D-07 DE=-2.21D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.392177110085328E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.13D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.392177110085328E-01 IErMin=13 ErrMin= 9.13D-09 ErrMax= 9.13D-09 EMaxC= 1.00D-01 BMatC= 8.52D-15 BMatP= 1.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-07-0.175D-06 0.135D-05-0.211D-05-0.157D-04 0.543D-04 Coeff-Com: 0.219D-03-0.259D-02 0.147D-01-0.582D-01 0.217D+00-0.688D+00 Coeff-Com: 0.152D+01 Coeff: 0.216D-07-0.175D-06 0.135D-05-0.211D-05-0.157D-04 0.543D-04 Coeff: 0.219D-03-0.259D-02 0.147D-01-0.582D-01 0.217D+00-0.688D+00 Coeff: 0.152D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=1.05D-07 DE=-1.09D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.392177110083054E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.56D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.392177110083054E-01 IErMin=14 ErrMin= 2.56D-09 ErrMax= 2.56D-09 EMaxC= 1.00D-01 BMatC= 5.90D-16 BMatP= 8.52D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-07 0.282D-06-0.114D-05 0.285D-05-0.182D-05-0.154D-04 Coeff-Com: 0.809D-04-0.113D-03-0.217D-02 0.161D-01-0.721D-01 0.254D+00 Coeff-Com: -0.733D+00 0.154D+01 Coeff: -0.312D-07 0.282D-06-0.114D-05 0.285D-05-0.182D-05-0.154D-04 Coeff: 0.809D-04-0.113D-03-0.217D-02 0.161D-01-0.721D-01 0.254D+00 Coeff: -0.733D+00 0.154D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.90D-09 MaxDP=3.67D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=4.90D-09 MaxDP=3.67D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392177110083E-01 A.U. after 15 cycles Convg = 0.4901D-08 -V/T = 1.0008 KE=-4.958736834720D+01 PE=-1.690008828336D+02 EE= 9.888198359018D+01 Leave Link 502 at Thu May 7 13:02:05 2009, MaxMem= 157286400 cpu: 0.2 (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 -- -1.43823 -1.15729 -1.15642 -0.85499 -0.84997 Alpha occ. eigenvalues -- -0.66038 -0.60183 -0.56592 -0.52421 -0.52291 Alpha occ. eigenvalues -- -0.49115 -0.44153 -0.43818 -0.35574 -0.35340 Alpha virt. eigenvalues -- 0.01745 0.01972 0.10670 0.15047 0.15178 Alpha virt. eigenvalues -- 0.15353 0.16035 0.17005 0.17010 0.18994 Alpha virt. eigenvalues -- 0.19054 0.20588 0.20733 0.20883 0.22537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.869837 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869834 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129464 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129239 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129241 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 0.872045 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.129464 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871947 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.127467 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871947 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872047 Mulliken atomic charges: 1 1 H 0.130163 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 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.130166 29 H 0.000000 30 H 0.000000 31 C -0.127468 32 C -0.129464 33 C -0.129239 34 C -0.129241 35 H 0.127955 36 C -0.129464 37 H 0.128053 38 C -0.127467 39 H 0.128053 40 H 0.127953 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 C 0.000000 23 H 0.000000 24 H 0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 C 0.002698 32 C -0.001510 33 C -0.001186 34 C -0.001188 35 H 0.000000 36 C -0.001510 37 H 0.000000 38 C 0.002696 39 H 0.000000 40 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= 0.1564 Y= -0.1009 Z= -0.0541 Tot= 0.1938 N-N= 1.197454853016D+02 E-N=-1.690008828244D+02 KE=-4.958736834720D+01 Leave Link 601 at Thu May 7 13:02:05 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.039217711008 ONIOM: gridpoint 2 method: high system: model energy: -230.593514731335 ONIOM: gridpoint 3 method: low system: real energy: -0.049879570522 ONIOM: extrapolated energy = -230.682612012866 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 3.22844535D-02-2.09630396D-02-1.11623554D-02 ONIOM: Dipole moment (Debye): X= 0.0821 Y= -0.0533 Z= -0.0284 Tot= 0.1019 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 13:02:05 2009, MaxMem= 157286400 cpu: 0.1 (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\C16H24\ALASORO \07-May-2009\0\\#p oniom(casscf(6,6,nroot=2)/6-31g(d):am1) geom=check Guess=read nosymm\\essai oniom 3 --- > calcul des orbitale en vue du c ass\\0,1\C,0,2.438397666,4.6035354543,1.4460867091\H,0,2.0206687874,3. 8068408794,2.1199825613\H,0,1.5646375422,5.0883706361,0.9298691963\C,0 ,3.3140301827,3.9434451977,0.3892904666\H,0,3.5843785128,4.7050527445, -0.3892810738\H,0,2.699569751,3.1534851799,-0.1190721327\C,0,4.5775175 19,3.3102103399,0.9446538251\H,0,4.4251220338,3.0581027201,2.027695801 \H,0,4.7809953866,2.3478625999,0.4056544554\C,0,5.7789462967,4.2232274 772,0.8005341223\H,0,5.5127254045,5.2349460138,1.2133748153\H,0,6.0111 098074,4.3662152137,-0.2876169974\C,0,7.0096612423,3.6962937538,1.5126 278111\H,0,7.5885844609,3.0357568923,0.8153421696\H,0,6.7090638945,3.0 636512195,2.3889810144\C,0,7.9036167413,4.8264799495,1.9935502207\H,0, 8.9486517668,4.4422964502,2.1275498337\H,0,7.9466265426,5.6249760335,1 .2066835455\C,0,7.40983573,5.4086519786,3.3037561077\H,0,6.2932751038, 5.2901107988,3.3680303432\H,0,7.8487616718,4.8285862731,4.1577133854\C ,0,7.7507054402,6.8770788082,3.4627767236\H,0,8.8635620574,6.988594683 3,3.5471195605\H,0,7.4294831496,7.4387147334,2.545653217\C,0,7.0875764 657,7.4839566439,4.68659685\H,0,6.8808322206,6.6798771267,5.4415666081 \H,0,7.7945615474,8.2133030992,5.1642952489\C,0,5.7918893653,8.2245678 34,4.3831198886\H,0,5.3541795814,8.5853748465,5.3542999468\H,0,6.03047 71189,9.1369463903,3.7715939061\C,0,4.8065900923,7.3852288873,3.678357 6621\C,0,4.2475238563,6.2647811771,4.3112489997\C,0,4.4707733707,7.653 4499685,2.3432731498\C,0,3.4390638171,5.3813870422,3.5969242279\H,0,4. 4834493415,6.0601731616,5.3408699743\C,0,3.6508747641,6.7774303767,1.6 329153024\H,0,4.8764454646,8.5199399059,1.8509227749\C,0,3.1638928782, 5.610493576,2.2408332128\H,0,3.0555816113,4.5005807609,4.0815944291\H, 0,3.4298519475,6.9723942719,0.5981249898\\Version=EM64L-GDVRevH.01\HF= 0.0392177\RMSD=4.901e-09\Dipole=0.0322845,-0.020963,-0.0111624\Quadrup ole=-0.5932191,-0.5370836,1.1303027,2.5199721,1.2973889,-1.1791393\PG= C01 [X(C16H24)]\\@ The archive entry for this job was punched. MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 1 minutes 11.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian DV at Thu May 7 13:02:07 2009.