Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe /tmp/pbs.3855586.cx1/Gau-28447.inp -scrdir=/tmp/pbs.3855586.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l1.exe PID= 28448. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is the private, development version of the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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.08, 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.08 14-Mar-2010 4-May-2010 ****************************************** %mem=900mb %chk=/work/mvacher/gdv/OniomCI/orbitals_flat_hf_431g.chk ------------------------------------------------- #P HF/4-31G pop=full guess=read geom=check nosymm ------------------------------------------------- 1/29=2,38=1/1; 2/12=2,15=1,40=1/2; 3/5=1,11=9,14=-4,16=1,25=1,30=1,116=-2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue May 4 15:27:17 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l101.exe) --------------------- orbitals_flat_hf_431g --------------------- Z-Matrix taken from the checkpoint file: /work/mvacher/gdv/OniomCI/orbitals_flat_hf_431g.chk Charge = 0 Multiplicity = 1 C,0,-0.86157385,-2.70536053,0.00175092 C,0,0.53982608,-2.70543064,0.00217993 C,0,1.24058701,-1.49181795,0.00161474 C,0,0.59735193,-0.16743811,0.00380313 C,0,-0.86145193,-0.27806503,0.00019282 C,0,-1.56221286,-1.49167772,0.00075774 H,0,1.07477951,-3.6321044,0.0029385 H,0,2.31058696,-1.49187149,0.00194187 H,0,-1.39640536,0.64860873,-0.00056435 H,0,-2.63221281,-1.49162418,0.00043157 H,0,-1.2959430914,-3.457622828,0.0021004265 Bq,0,-0.883254,-4.49061164,-0.50154589 Bq,0,-2.3964188,-3.61688518,-0.50250521 Bq,0,-1.7190781,-4.18883453,1.45410813 Bq,0,-2.76840589,-4.39721449,1.47383103 Bq,0,-1.18331327,-5.01585491,1.87111333 Bq,0,-1.12088969,-3.15179747,2.42277977 Bq,0,-0.29504435,-3.58288224,2.94913078 Bq,0,-1.75738837,-2.64097752,3.11475695 Bq,0,-0.49140196,-2.06245972,1.65712645 Bq,0,0.41922844,-2.41082926,1.21634199 Bq,0,-1.18265817,-1.78816034,0.88782501 H,0,0.9971121554,0.6034546412,0.0259719008 Bq,0,0.54855732,1.63332924,-0.45771905 Bq,0,2.04684046,0.73691751,-0.52598499 Bq,0,1.45382555,1.27697439,1.49560594 Bq,0,2.48155965,1.36622451,1.7796782 Bq,0,0.96015928,2.21468419,1.64357197 Bq,0,0.94822397,0.16364832,2.43180683 Bq,0,1.57350039,-0.58538213,2.87099104 Bq,0,0.44421066,0.70604815,3.20425296 Bq,0,-0.0641628,-0.72010602,1.67970889 Bq,0,-0.75795755,-0.45318966,0.91009568 Bq,0,0.8105726,-1.14979424,1.23800083 Recover connectivity data from disk. NAtoms= 34 NQM= 34 NQMF= 0 NMic= 0 NMicF= 0 NTot= 34. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -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 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 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= -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 31 32 33 34 IAtWgt= 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Tue May 4 15:27:17 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861574 -2.705361 0.001751 2 6 0 0.539826 -2.705431 0.002180 3 6 0 1.240587 -1.491818 0.001615 4 6 0 0.597352 -0.167438 0.003803 5 6 0 -0.861452 -0.278065 0.000193 6 6 0 -1.562213 -1.491678 0.000758 7 1 0 1.074780 -3.632104 0.002939 8 1 0 2.310587 -1.491871 0.001942 9 1 0 -1.396405 0.648609 -0.000564 10 1 0 -2.632213 -1.491624 0.000432 11 1 0 -1.295943 -3.457623 0.002100 12 0 1 -0.883254 -4.490612 -0.501546 13 0 1 -2.396419 -3.616885 -0.502505 14 0 1 -1.719078 -4.188835 1.454108 15 0 1 -2.768406 -4.397214 1.473831 16 0 1 -1.183313 -5.015855 1.871113 17 0 1 -1.120890 -3.151797 2.422780 18 0 1 -0.295044 -3.582882 2.949131 19 0 1 -1.757388 -2.640978 3.114757 20 0 1 -0.491402 -2.062460 1.657126 21 0 1 0.419228 -2.410829 1.216342 22 0 1 -1.182658 -1.788160 0.887825 23 1 0 0.997112 0.603455 0.025972 24 0 1 0.548557 1.633329 -0.457719 25 0 1 2.046840 0.736918 -0.525985 26 0 1 1.453826 1.276974 1.495606 27 0 1 2.481560 1.366225 1.779678 28 0 1 0.960159 2.214684 1.643572 29 0 1 0.948224 0.163648 2.431807 30 0 1 1.573500 -0.585382 2.870991 31 0 1 0.444211 0.706048 3.204253 32 0 1 -0.064163 -0.720106 1.679709 33 0 1 -0.757958 -0.453190 0.910096 34 0 1 0.810573 -1.149794 1.238001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401400 0.000000 3 C 2.427296 1.401400 0.000000 4 C 2.927374 2.538645 1.472324 0.000000 5 C 2.427296 2.802800 2.427296 1.462997 0.000000 6 C 1.401400 2.427296 2.802800 2.533247 1.401400 7 H 2.146700 1.070000 2.146700 3.497406 3.872800 8 H 3.396345 2.146700 1.070000 2.165480 3.396345 9 H 3.396345 3.872800 3.396345 2.154303 1.070000 10 H 2.146700 3.396345 3.872800 3.490497 2.146700 11 H 0.868663 1.983896 3.209108 3.796035 3.209108 12 Bq 1.854966 2.337898 3.708994 4.597543 4.242377 13 Bq 1.854966 3.115604 4.242388 4.595399 3.708982 14 Bq 2.246186 3.067773 4.259490 4.862187 4.259520 15 Bq 2.943705 3.996535 5.165344 5.601814 4.772366 16 Bq 2.989384 3.435139 4.667885 5.492246 5.103978 17 Bq 2.475466 2.969263 3.767512 4.208349 3.767569 18 Bq 3.126987 3.186134 3.926648 4.597454 4.465296 19 Bq 3.239975 3.869042 4.472145 4.619657 4.010806 20 Bq 1.814006 2.053215 2.462953 2.740432 2.463012 21 Bq 1.789535 1.255198 1.730542 2.556322 2.769087 22 Bq 1.315096 2.143059 2.597172 2.564502 1.780857 23 H 3.795202 3.340419 2.109512 0.868663 2.057183 24 Bq 4.585173 4.363075 3.233642 1.859609 2.418933 25 Bq 4.537252 3.794708 2.428100 1.788729 3.124935 26 Bq 4.842692 4.350318 3.153362 2.246186 3.164635 27 Bq 5.560159 4.848526 3.587468 3.009334 4.128678 28 Bq 5.497375 5.203689 4.063597 2.914614 3.497536 29 Bq 4.172739 3.781731 2.954975 2.475466 3.063133 30 Bq 4.319309 3.713915 3.027504 3.057501 3.776893 31 Bq 4.857860 4.679808 3.965063 3.321040 3.597115 32 Bq 2.718941 2.668411 2.261396 1.884596 1.910980 33 Bq 2.430658 2.753388 2.428635 1.655259 0.932364 34 Bq 2.596955 2.005134 1.352976 1.591770 2.255603 6 7 8 9 10 6 C 0.000000 7 H 3.396345 0.000000 8 H 3.872800 2.471400 0.000000 9 H 2.146700 4.942800 4.280590 0.000000 10 H 1.070000 4.280590 4.942800 2.471400 0.000000 11 H 1.983896 2.377135 4.107461 4.107461 2.377135 12 Bq 3.115590 2.196687 4.409826 5.189017 3.507815 13 Bq 2.337879 3.507837 5.189032 4.409808 2.196652 14 Bq 3.067815 3.197105 5.061679 5.061724 3.197176 15 Bq 3.473757 4.185570 6.033543 5.432914 3.260661 16 Bq 4.007695 3.240961 5.302792 5.969484 4.244875 17 Bq 2.969336 3.302619 4.515622 4.515705 3.302733 18 Bq 3.830373 3.249444 4.455060 5.274392 4.304712 19 Bq 3.325053 4.322837 5.249618 4.544988 3.432980 20 Bq 2.053286 2.766414 3.303990 3.304068 2.766507 21 Bq 2.499719 1.842175 2.428269 3.759993 3.410963 22 Bq 1.009382 3.046174 3.615984 2.602454 1.725285 23 H 3.307621 4.236334 2.473092 2.394090 4.190705 24 Bq 3.798845 5.311676 3.617031 2.227453 4.482470 25 Bq 4.274267 4.506996 2.305595 3.484223 5.209324 26 Bq 4.358497 5.144977 3.260610 3.279815 5.157169 27 Bq 5.261583 5.488089 3.370206 4.326991 6.122392 28 Bq 4.774758 6.073694 4.272840 3.272487 5.416804 29 Bq 3.866833 4.508121 3.240528 3.413049 4.633685 30 Bq 4.346528 4.213901 3.097816 4.311485 5.171983 31 Bq 4.372427 5.428222 4.309177 3.696217 4.955665 32 Bq 2.378729 3.548025 3.008315 2.543928 3.163873 33 Bq 1.597554 3.779862 3.364457 1.565528 2.327803 34 Bq 2.697733 2.785148 1.973551 3.104682 3.674397 11 12 13 14 15 11 H 0.000000 12 Bq 1.221081 0.000000 13 Bq 1.221081 1.747303 0.000000 14 Bq 1.679893 2.148081 2.148081 0.000000 15 Bq 2.284069 2.732148 2.157126 1.070000 0.000000 16 Bq 2.435977 2.448556 3.010450 1.070000 1.747303 17 Bq 2.446193 3.224992 3.224992 1.540000 2.272857 18 Bq 3.114880 3.616232 4.041129 2.151777 2.992852 19 Bq 3.250919 4.154865 3.800703 2.270481 2.607520 20 Bq 2.309302 3.272512 3.272512 2.463712 3.266408 21 Bq 2.347759 2.995512 3.512389 2.791091 3.764710 22 Bq 1.893263 3.053398 2.598166 2.524215 3.108884 23 H 4.663799 5.455599 5.441196 5.690632 6.425116 24 Bq 5.434281 6.289249 6.019937 6.534129 7.148468 25 Bq 5.389550 5.992755 6.220828 6.508913 7.317457 26 Bq 5.675227 6.535718 6.539625 6.320135 7.072774 27 Bq 6.379562 7.129410 7.337194 6.972090 7.802109 28 Bq 6.321352 7.277410 7.062540 6.944009 7.592642 29 Bq 4.904423 5.798362 5.838601 5.197548 5.960916 30 Bq 4.971318 5.714934 6.027499 5.082667 5.944264 31 Bq 5.533360 6.519232 6.363724 5.630515 6.273640 32 Bq 3.438844 4.432324 4.311938 3.849898 4.569075 33 Bq 3.184416 4.278926 3.832619 3.895477 4.462626 34 Bq 3.360198 4.129907 4.404622 3.960000 4.838434 16 17 18 19 20 16 Bq 0.000000 17 Bq 1.944979 0.000000 18 Bq 2.001138 1.070000 0.000000 19 Bq 2.741579 1.070000 1.747303 0.000000 20 Bq 3.040900 1.472799 2.004873 2.015463 0.000000 21 Bq 3.127783 2.092006 2.210532 2.897345 1.070000 22 Bq 3.374147 2.054120 2.873650 2.452924 1.070000 23 H 6.303605 4.932802 5.266872 5.258727 3.461710 24 Bq 7.254963 5.829388 6.287062 6.029069 4.383257 25 Bq 7.019570 5.818233 6.018432 6.255984 4.364076 26 Bq 6.833389 5.206038 5.365584 5.318260 3.868051 27 Bq 7.360067 5.814099 5.794032 5.984044 4.539757 28 Bq 7.544995 5.808361 6.073862 5.755597 4.516766 29 Bq 5.628950 3.908132 3.981185 3.956347 2.761921 30 Bq 5.313084 3.747949 3.533068 3.921698 2.814080 31 Bq 6.096415 4.235943 4.359646 4.007197 3.306601 32 Bq 4.443264 2.753534 3.140100 2.935323 1.408885 33 Bq 4.682136 3.114870 3.763898 3.262792 1.794117 34 Bq 4.395775 3.023618 3.173369 3.512871 1.644312 21 22 23 24 25 21 Bq 0.000000 22 Bq 1.749766 0.000000 23 H 3.291935 3.348733 0.000000 24 Bq 4.378861 4.063765 1.223029 0.000000 25 Bq 3.948814 4.336420 1.193482 1.747303 0.000000 26 Bq 3.840348 4.088459 1.679893 2.182196 2.174893 27 Bq 4.340126 4.916507 2.420927 2.968803 2.429216 28 Bq 4.676591 4.602780 2.283431 2.218741 2.841065 29 Bq 2.895708 3.276293 2.446193 3.266352 3.206888 30 Bq 2.720747 3.602226 3.136828 4.129588 3.675864 31 Bq 3.696936 3.772747 3.227646 3.778992 4.060055 32 Bq 1.818494 1.737484 2.369169 3.237697 3.382948 33 Bq 2.304757 1.401076 2.231242 2.816285 3.368319 34 Bq 1.320541 2.122052 2.139554 3.269540 2.863509 26 27 28 29 30 26 Bq 0.000000 27 Bq 1.070000 0.000000 28 Bq 1.070000 1.747303 0.000000 29 Bq 1.540000 2.054892 2.197318 0.000000 30 Bq 2.318270 2.413359 3.118191 1.070000 0.000000 31 Bq 2.065128 2.572166 2.231123 1.070000 1.747613 32 Bq 2.515256 3.292943 3.108623 1.540000 2.029592 33 Bq 2.868497 3.815876 3.256910 2.367942 3.049308 34 Bq 2.523755 3.068544 3.392135 1.780239 1.888724 31 32 33 34 31 Bq 0.000000 32 Bq 2.148626 0.000000 33 Bq 2.837640 1.070000 0.000000 34 Bq 2.728465 1.070000 1.747303 0.000000 Symmetry turned off by external request. Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry C6H6 Framework group C1[X(C6H6)] NUMDOF-- NAT= 12 NAtoms= 34 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7493427 0.6599954 0.5947535 Leave Link 202 at Tue May 4 15:27:17 2010, MaxMem= 117964800 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 144 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.7586673198 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= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Tue May 4 15:27:18 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Leave Link 302 at Tue May 4 15:27:18 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue May 4 15:27:18 2010, MaxMem= 117964800 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l401.exe) Initial guess read from the checkpoint file: /work/mvacher/gdv/OniomCI/orbitals_flat_hf_431g.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue May 4 15:27:18 2010, MaxMem= 117964800 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/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. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3312729. IVT= 32074 IEndB= 32074 NGot= 117964800 MDV= 115487361 LenX= 115487361 LenY= 115482564 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -230.032449832968 DIIS: error= 8.58D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.032449832968 IErMin= 1 ErrMin= 8.58D-02 ErrMax= 8.58D-02 EMaxC= 1.00D-01 BMatC= 2.10D-01 BMatP= 2.10D-01 IDIUse=3 WtCom= 1.42D-01 WtEn= 8.58D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.510 Goal= None Shift= 0.000 GapD= 0.510 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=8.19D-03 MaxDP=9.37D-02 OVMax= 1.41D-01 Cycle 2 Pass 1 IDiag 1: E= -230.253789034219 Delta-E= -0.221339201250 Rises=F Damp=F DIIS: error= 1.56D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.253789034219 IErMin= 2 ErrMin= 1.56D-02 ErrMax= 1.56D-02 EMaxC= 1.00D-01 BMatC= 9.44D-03 BMatP= 2.10D-01 IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01 Coeff-Com: -0.105D+00 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.884D-01 0.109D+01 Gap= 0.460 Goal= None Shift= 0.000 RMSDP=1.80D-03 MaxDP=1.99D-02 DE=-2.21D-01 OVMax= 2.96D-02 Cycle 3 Pass 1 IDiag 1: E= -230.269028749241 Delta-E= -0.015239715022 Rises=F Damp=F DIIS: error= 6.13D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.269028749241 IErMin= 3 ErrMin= 6.13D-03 ErrMax= 6.13D-03 EMaxC= 1.00D-01 BMatC= 6.16D-04 BMatP= 9.44D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.13D-02 Coeff-Com: -0.365D-01 0.307D-01 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.342D-01 0.288D-01 0.101D+01 Gap= 0.459 Goal= None Shift= 0.000 RMSDP=5.08D-04 MaxDP=6.63D-03 DE=-1.52D-02 OVMax= 1.12D-02 Cycle 4 Pass 1 IDiag 1: E= -230.270030255622 Delta-E= -0.001001506381 Rises=F Damp=F DIIS: error= 7.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.270030255622 IErMin= 4 ErrMin= 7.86D-04 ErrMax= 7.86D-04 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 6.16D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03 Coeff-Com: 0.216D-02-0.622D-01 0.118D+00 0.942D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.214D-02-0.617D-01 0.117D+00 0.943D+00 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=1.80D-03 DE=-1.00D-03 OVMax= 2.45D-03 Cycle 5 Pass 1 IDiag 1: E= -230.270088568688 Delta-E= -0.000058313065 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.270088568688 IErMin= 5 ErrMin= 1.97D-04 ErrMax= 1.97D-04 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 4.21D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: 0.172D-02-0.168D-01-0.678D-02 0.241D+00 0.781D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.172D-02-0.168D-01-0.677D-02 0.240D+00 0.782D+00 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=2.99D-05 MaxDP=3.42D-04 DE=-5.83D-05 OVMax= 4.64D-04 Cycle 6 Pass 1 IDiag 1: E= -230.270091367321 Delta-E= -0.000002798633 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.270091367321 IErMin= 6 ErrMin= 3.70D-05 ErrMax= 3.70D-05 EMaxC= 1.00D-01 BMatC= 7.94D-08 BMatP= 2.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-03 0.608D-02-0.898D-02-0.763D-01-0.803D-01 0.116D+01 Coeff: -0.351D-03 0.608D-02-0.898D-02-0.763D-01-0.803D-01 0.116D+01 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=1.17D-04 DE=-2.80D-06 OVMax= 1.96D-04 Cycle 7 Pass 1 IDiag 1: E= -230.270091545984 Delta-E= -0.000000178663 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.270091545984 IErMin= 7 ErrMin= 2.35D-05 ErrMax= 2.35D-05 EMaxC= 1.00D-01 BMatC= 9.35D-09 BMatP= 7.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.180D-02-0.164D-02-0.224D-01-0.473D-01 0.240D+00 Coeff-Com: 0.829D+00 Coeff: -0.131D-03 0.180D-02-0.164D-02-0.224D-01-0.473D-01 0.240D+00 Coeff: 0.829D+00 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=2.54D-05 DE=-1.79D-07 OVMax= 7.86D-05 Cycle 8 Pass 1 IDiag 1: E= -230.270091567183 Delta-E= -0.000000021200 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -230.270091567183 IErMin= 8 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 9.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03-0.187D-02 0.253D-02 0.238D-01 0.233D-01-0.333D+00 Coeff-Com: -0.384D-01 0.132D+01 Coeff: 0.114D-03-0.187D-02 0.253D-02 0.238D-01 0.233D-01-0.333D+00 Coeff: -0.384D-01 0.132D+01 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=2.50D-05 DE=-2.12D-08 OVMax= 6.58D-05 Cycle 9 Pass 1 IDiag 1: E= -230.270091576828 Delta-E= -0.000000009645 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -230.270091576828 IErMin= 9 ErrMin= 3.30D-06 ErrMax= 3.30D-06 EMaxC= 1.00D-01 BMatC= 2.55D-10 BMatP= 2.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-04 0.738D-03-0.112D-02-0.962D-02-0.471D-02 0.141D+00 Coeff-Com: -0.847D-01-0.695D+00 0.165D+01 Coeff: -0.418D-04 0.738D-03-0.112D-02-0.962D-02-0.471D-02 0.141D+00 Coeff: -0.847D-01-0.695D+00 0.165D+01 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=9.02D-07 MaxDP=1.03D-05 DE=-9.65D-09 OVMax= 2.96D-05 Cycle 10 Pass 1 IDiag 1: E= -230.270091578316 Delta-E= -0.000000001488 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -230.270091578316 IErMin=10 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 2.54D-11 BMatP= 2.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-04 0.254D-03-0.358D-03-0.329D-02-0.203D-02 0.444D-01 Coeff-Com: -0.166D-02-0.153D+00 0.804D-01 0.104D+01 Coeff: -0.152D-04 0.254D-03-0.358D-03-0.329D-02-0.203D-02 0.444D-01 Coeff: -0.166D-02-0.153D+00 0.804D-01 0.104D+01 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=2.54D-06 DE=-1.49D-09 OVMax= 7.11D-06 Cycle 11 Pass 1 IDiag 1: E= -230.270091578432 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -230.270091578432 IErMin=11 ErrMin= 3.88D-07 ErrMax= 3.88D-07 EMaxC= 1.00D-01 BMatC= 7.88D-12 BMatP= 2.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-04-0.251D-03 0.364D-03 0.322D-02 0.258D-02-0.478D-01 Coeff-Com: 0.101D-01 0.217D+00-0.450D+00-0.159D+00 0.142D+01 Coeff: 0.147D-04-0.251D-03 0.364D-03 0.322D-02 0.258D-02-0.478D-01 Coeff: 0.101D-01 0.217D+00-0.450D+00-0.159D+00 0.142D+01 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=1.97D-06 DE=-1.16D-10 OVMax= 5.13D-06 Cycle 12 Pass 1 IDiag 1: E= -230.270091578468 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 6.00D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -230.270091578468 IErMin=12 ErrMin= 6.00D-08 ErrMax= 6.00D-08 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 7.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-05 0.443D-04-0.636D-04-0.583D-03-0.425D-03 0.878D-02 Coeff-Com: -0.340D-02-0.399D-01 0.103D+00-0.110D-01-0.388D+00 0.133D+01 Coeff: -0.258D-05 0.443D-04-0.636D-04-0.583D-03-0.425D-03 0.878D-02 Coeff: -0.340D-02-0.399D-01 0.103D+00-0.110D-01-0.388D+00 0.133D+01 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=2.74D-07 DE=-3.61D-11 OVMax= 6.47D-07 Cycle 13 Pass 1 IDiag 1: E= -230.270091578469 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.24D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -230.270091578469 IErMin=13 ErrMin= 2.24D-08 ErrMax= 2.24D-08 EMaxC= 1.00D-01 BMatC= 7.92D-15 BMatP= 1.88D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-06 0.964D-05-0.138D-04-0.125D-03-0.982D-04 0.187D-02 Coeff-Com: -0.612D-03-0.822D-02 0.191D-01 0.470D-02-0.695D-01 0.106D+00 Coeff-Com: 0.947D+00 Coeff: -0.562D-06 0.964D-05-0.138D-04-0.125D-03-0.982D-04 0.187D-02 Coeff: -0.612D-03-0.822D-02 0.191D-01 0.470D-02-0.695D-01 0.106D+00 Coeff: 0.947D+00 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=3.02D-09 MaxDP=2.43D-08 DE=-5.68D-13 OVMax= 9.58D-08 SCF Done: E(RHF) = -230.270091578 A.U. after 13 cycles Convg = 0.3016D-08 -V/T = 1.9973 KE= 2.309009926887D+02 PE=-9.421266932330D+02 EE= 2.781969416460D+02 Leave Link 502 at Tue May 4 15:27:19 2010, MaxMem= 117964800 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh08_pgi_806/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.22164 -11.21898 -11.21268 -11.21208 -11.20958 Alpha occ. eigenvalues -- -11.19473 -1.13452 -1.02060 -1.00248 -0.86379 Alpha occ. eigenvalues -- -0.81069 -0.71836 -0.69775 -0.60420 -0.59706 Alpha occ. eigenvalues -- -0.57548 -0.51970 -0.48487 -0.46742 -0.32721 Alpha occ. eigenvalues -- -0.32207 Alpha virt. eigenvalues -- 0.13624 0.15378 0.25206 0.29488 0.30988 Alpha virt. eigenvalues -- 0.33051 0.34371 0.35319 0.35481 0.46244 Alpha virt. eigenvalues -- 0.48203 0.50405 0.51074 0.73544 0.74952 Alpha virt. eigenvalues -- 0.81177 0.83290 0.84665 0.91523 0.92740 Alpha virt. eigenvalues -- 0.93956 0.94205 0.94588 0.97204 0.99550 Alpha virt. eigenvalues -- 0.99972 1.00231 1.07480 1.18830 1.19327 Alpha virt. eigenvalues -- 1.25135 1.25911 1.30554 1.33373 1.36551 Alpha virt. eigenvalues -- 1.40430 1.43025 1.49428 1.51203 1.52874 Alpha virt. eigenvalues -- 1.53564 1.61164 1.86720 1.92097 2.38229 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.22164 -11.21898 -11.21268 -11.21208 -11.20958 1 1 C 1S 0.00018 0.00038 0.02204 0.02219 -0.00113 2 2S -0.00013 -0.00016 -0.00206 -0.00193 -0.00063 3 2PX -0.00055 0.00017 -0.00124 0.00041 -0.00005 4 2PY -0.00012 -0.00055 -0.00029 -0.00121 -0.00008 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00595 -0.00562 0.02128 0.02051 0.00766 7 3PX -0.00113 -0.00163 0.01063 0.00168 0.00254 8 3PY -0.00255 -0.00200 0.00847 0.01307 0.00427 9 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 10 2 C 1S 0.04290 -0.00450 0.99230 -0.01519 0.00528 11 2S -0.00085 -0.00087 0.05868 -0.00066 0.00081 12 2PX -0.00045 0.00012 -0.00022 0.00046 -0.00018 13 2PY -0.00126 -0.00027 0.00067 0.00000 -0.00033 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.01794 0.00415 -0.05667 -0.00763 -0.00892 16 3PX -0.00032 -0.00185 0.00676 0.00270 0.00322 17 3PY 0.01070 0.00243 -0.01267 -0.00435 -0.00485 18 3PZ -0.00001 -0.00001 0.00001 0.00001 0.00001 19 3 C 1S 0.99246 0.00302 -0.04336 0.00370 -0.01941 20 2S 0.05763 -0.00004 -0.00592 -0.00040 -0.00397 21 2PX -0.00043 0.00035 0.00086 0.00016 0.00055 22 2PY -0.00008 -0.00035 0.00098 0.00000 -0.00066 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.04980 -0.00539 0.02497 0.00675 0.02128 25 3PX 0.01006 0.00173 -0.01147 -0.00413 -0.00968 26 3PY 0.00038 -0.00056 -0.00532 0.00048 0.00547 27 3PZ 0.00000 0.00001 -0.00001 -0.00001 0.00001 28 4 C 1S 0.01864 0.02606 -0.00587 -0.00902 0.99305 29 2S -0.00156 -0.00120 0.00022 0.00003 0.05960 30 2PX -0.00008 0.00090 -0.00016 0.00041 0.00023 31 2PY 0.00100 0.00044 0.00035 0.00002 0.00062 32 2PZ 0.00001 0.00001 -0.00001 0.00000 0.00005 33 3S 0.01440 0.01427 -0.00739 -0.00718 -0.05380 34 3PX -0.00146 -0.00780 0.00321 0.00283 0.00624 35 3PY -0.01042 -0.00654 0.00573 0.00540 0.01086 36 3PZ -0.00008 -0.00008 0.00006 0.00005 -0.00001 37 5 C 1S -0.00315 0.99162 0.00375 -0.05629 -0.02693 38 2S -0.00040 0.05754 -0.00052 -0.00661 -0.00447 39 2PX -0.00046 0.00013 -0.00008 0.00043 -0.00091 40 2PY 0.00014 -0.00038 0.00019 0.00123 0.00016 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00515 -0.04925 0.00758 0.02497 0.02196 43 3PX -0.00131 -0.00452 0.00250 0.00090 0.00943 44 3PY 0.00133 0.00862 -0.00398 -0.01245 -0.00600 45 3PZ 0.00000 -0.00001 0.00000 0.00001 0.00002 46 6 C 1S -0.00321 0.05583 0.01516 0.99163 0.00793 47 2S -0.00078 -0.00006 0.00114 0.05866 0.00099 48 2PX -0.00028 -0.00085 -0.00022 0.00070 -0.00020 49 2PY -0.00003 -0.00103 0.00039 0.00015 -0.00032 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00417 0.01705 -0.00957 -0.05639 -0.00935 52 3PX 0.00305 0.00908 -0.00564 -0.01412 -0.00588 53 3PY -0.00037 0.00510 0.00008 -0.00058 0.00010 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 55 7 H 1S -0.00003 0.00017 -0.00192 -0.00019 -0.00029 56 2S 0.00234 0.00086 0.00371 -0.00092 -0.00102 57 8 H 1S -0.00174 0.00006 0.00013 0.00015 0.00002 58 2S 0.00485 0.00039 0.00201 0.00096 0.00186 59 9 H 1S 0.00007 -0.00173 0.00017 0.00014 0.00007 60 2S 0.00029 0.00492 0.00113 0.00186 0.00181 61 10 H 1S 0.00017 -0.00007 -0.00025 -0.00190 -0.00028 62 2S 0.00086 0.00234 -0.00082 0.00375 -0.00100 63 11 H 1S 0.00003 0.00004 0.00016 0.00015 0.00016 64 2S 0.00002 0.00010 0.00413 0.00396 0.00153 65 12 H 1S 0.00005 0.00005 -0.00035 -0.00028 -0.00307 66 2S 0.00355 0.00341 -0.00217 -0.00190 0.00598 6 7 8 9 10 O O O O O Eigenvalues -- -11.19473 -1.13452 -1.02060 -1.00248 -0.86379 1 1 C 1S 0.99302 -0.10974 0.12336 -0.00826 -0.09721 2 2S 0.06017 0.18562 -0.20932 0.01394 0.16623 3 2PX -0.00028 0.02043 0.00471 -0.09948 -0.06136 4 2PY -0.00049 0.03532 0.02041 0.05493 -0.12124 5 2PZ 0.00000 -0.00002 -0.00002 -0.00007 0.00006 6 3S -0.05766 0.15678 -0.19990 0.01442 0.18476 7 3PX -0.00593 0.01024 -0.01192 -0.01884 -0.00851 8 3PY -0.01023 0.01801 -0.01719 0.01293 -0.01792 9 3PZ 0.00001 0.00001 0.00003 -0.00002 0.00000 10 2 C 1S -0.02230 -0.09584 0.05369 0.11089 0.04497 11 2S -0.00460 0.16467 -0.09251 -0.19053 -0.07682 12 2PX 0.00121 -0.03669 0.07898 -0.04195 -0.11839 13 2PY -0.00029 0.04547 0.03548 -0.04880 -0.07355 14 2PZ 0.00000 -0.00002 0.00005 0.00001 0.00011 15 3S 0.02259 0.14126 -0.07514 -0.20171 -0.09439 16 3PX -0.00965 -0.00362 0.01570 -0.01096 -0.02981 17 3PY 0.00688 0.00016 0.02244 -0.00750 -0.02732 18 3PZ -0.00001 -0.00003 -0.00005 0.00002 0.00004 19 3 C 1S 0.00075 -0.08297 -0.05841 0.11144 0.05510 20 2S 0.00017 0.14221 0.10019 -0.19201 -0.09509 21 2PX 0.00030 -0.04885 -0.00714 0.01951 0.00275 22 2PY 0.00036 -0.01192 0.08140 0.06114 0.12728 23 2PZ 0.00000 0.00013 0.00028 -0.00008 0.00040 24 3S -0.00770 0.12612 0.08362 -0.19845 -0.11872 25 3PX 0.00373 -0.00557 0.01109 -0.00048 0.00831 26 3PY 0.00022 0.00014 0.02380 0.00760 0.03453 27 3PZ 0.00001 0.00010 0.00020 -0.00006 0.00021 28 4 C 1S 0.00131 -0.07933 -0.13860 0.00796 -0.10457 29 2S -0.00043 0.13334 0.23264 -0.01314 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1S -0.00369 -0.00082 -0.10071 -0.02362 0.25777 64 2S -0.04441 -0.03372 1.10198 -0.11352 1.47830 65 12 H 1S 0.00940 0.01621 -0.15574 0.03480 -0.22232 66 2S 0.03198 -0.01207 0.85722 0.17715 -1.60474 56 57 58 59 60 V V V V V Eigenvalues -- 1.36551 1.40430 1.43025 1.49428 1.51203 1 1 C 1S -0.00253 -0.02751 -0.00203 -0.04904 0.00965 2 2S -0.10080 -0.35785 0.73084 -0.76320 0.09004 3 2PX -0.61980 -0.22509 -0.45218 -0.19450 0.19403 4 2PY 0.37992 -0.43931 -0.75078 -0.39323 -0.03094 5 2PZ -0.00046 0.00186 -0.00085 0.00120 -0.00009 6 3S 0.34430 1.70736 -1.68275 2.93469 -0.63871 7 3PX 3.15191 0.70361 1.52402 0.36837 -0.64572 8 3PY -1.96021 1.43925 2.52915 0.63086 0.21148 9 3PZ 0.00227 -0.00544 0.00209 -0.00405 0.00015 10 2 C 1S 0.01831 -0.00078 0.00169 0.01366 -0.04732 11 2S 0.58174 -0.22117 0.08926 0.34184 -1.22983 12 2PX -0.50501 -0.15612 0.11730 -0.07051 -0.04855 13 2PY -0.20003 -0.33182 -0.05235 -0.09094 -0.10358 14 2PZ -0.00012 0.00015 -0.00016 -0.00065 -0.00001 15 3S -2.08335 -0.51635 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-0.00388 -0.00051 0.00000 66 2S 0.00000 -0.00794 -0.00876 0.00018 0.00000 46 47 48 49 50 46 6 C 1S 2.05111 47 2S -0.00297 0.23523 48 2PX 0.00000 0.00000 0.36358 49 2PY 0.00000 0.00000 0.00000 0.37498 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.25918 51 3S -0.04659 0.19196 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.12587 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.08399 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13576 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00005 0.00013 0.00011 0.00000 57 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00001 0.00000 0.00000 59 9 H 1S 0.00000 -0.00013 -0.00001 -0.00052 0.00000 60 2S 0.00019 -0.00195 -0.00010 -0.00573 0.00000 61 10 H 1S -0.00215 0.02826 0.08978 0.00000 0.00000 62 2S -0.00086 0.01333 0.04094 0.00000 0.00000 63 11 H 1S 0.00000 -0.00027 -0.00001 -0.00106 0.00000 64 2S 0.00030 -0.00189 -0.00029 -0.00549 0.00000 65 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00002 0.00014 0.00008 0.00000 51 52 53 54 55 51 3S 0.27694 52 3PX 0.00000 0.14680 53 3PY 0.00000 0.00000 0.06099 54 3PZ 0.00000 0.00000 0.00000 0.22256 55 7 H 1S 0.00002 0.00002 0.00009 0.00000 0.22362 56 2S 0.00032 0.00083 0.00083 0.00000 0.08595 57 8 H 1S 0.00001 0.00001 0.00000 0.00000 -0.00001 58 2S 0.00016 -0.00006 0.00000 0.00000 -0.00036 59 9 H 1S -0.00183 0.00035 -0.00547 0.00000 0.00000 60 2S -0.00537 0.00039 -0.01217 0.00000 0.00000 61 10 H 1S 0.04609 0.08817 0.00000 0.00000 0.00000 62 2S 0.02479 0.06133 0.00000 0.00000 0.00000 63 11 H 1S -0.00418 0.00012 -0.00481 0.00000 -0.00002 64 2S -0.00730 -0.00041 -0.00811 0.00000 -0.00011 65 12 H 1S 0.00007 0.00009 0.00016 0.00000 0.00000 66 2S 0.00045 0.00119 0.00079 0.00000 0.00000 56 57 58 59 60 56 2S 0.08306 57 8 H 1S -0.00034 0.22680 58 2S -0.00054 0.09207 0.09492 59 9 H 1S 0.00000 0.00000 0.00000 0.22687 60 2S 0.00001 0.00000 -0.00010 0.09211 0.09478 61 10 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00036 62 2S -0.00009 0.00000 0.00001 -0.00033 -0.00050 63 11 H 1S -0.00084 0.00000 0.00000 0.00000 0.00000 64 2S -0.00062 0.00000 -0.00013 0.00000 -0.00013 65 12 H 1S 0.00000 -0.00001 -0.00055 -0.00002 -0.00075 66 2S -0.00007 -0.00005 -0.00048 0.00000 -0.00025 61 62 63 64 65 61 10 H 1S 0.22375 62 2S 0.08622 0.08356 63 11 H 1S -0.00002 -0.00084 0.28220 64 2S -0.00011 -0.00063 0.08885 0.07088 65 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.27913 66 2S 0.00000 -0.00009 0.00000 0.00000 0.08674 66 66 2S 0.06715 Gross orbital populations: 1 1 1 C 1S 1.99698 2 2S 0.61155 3 2PX 0.72390 4 2PY 0.76276 5 2PZ 0.46620 6 3S 0.55102 7 3PX 0.22737 8 3PY 0.24052 9 3PZ 0.52012 10 2 C 1S 1.99648 11 2S 0.59223 12 2PX 0.69777 13 2PY 0.68233 14 2PZ 0.48106 15 3S 0.59917 16 3PX 0.25156 17 3PY 0.36141 18 3PZ 0.53609 19 3 C 1S 1.99636 20 2S 0.58916 21 2PX 0.67727 22 2PY 0.68307 23 2PZ 0.45743 24 3S 0.61788 25 3PX 0.38614 26 3PY 0.24201 27 3PZ 0.52661 28 4 C 1S 1.99692 29 2S 0.59812 30 2PX 0.68257 31 2PY 0.73987 32 2PZ 0.46392 33 3S 0.58612 34 3PX 0.24275 35 3PY 0.24494 36 3PZ 0.54956 37 5 C 1S 1.99637 38 2S 0.59008 39 2PX 0.67631 40 2PY 0.68975 41 2PZ 0.45681 42 3S 0.61953 43 3PX 0.28506 44 3PY 0.34784 45 3PZ 0.52655 46 6 C 1S 1.99648 47 2S 0.59242 48 2PX 0.68066 49 2PY 0.70003 50 2PZ 0.48040 51 3S 0.59755 52 3PX 0.39469 53 3PY 0.21744 54 3PZ 0.53524 55 7 H 1S 0.54536 56 2S 0.26464 57 8 H 1S 0.54986 58 2S 0.27648 59 9 H 1S 0.55011 60 2S 0.27695 61 10 H 1S 0.54558 62 2S 0.26527 63 11 H 1S 0.65605 64 2S 0.22468 65 12 H 1S 0.65210 66 2S 0.23046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849087 0.518695 -0.067603 -0.011279 -0.066932 0.522573 2 C 0.518695 4.970195 0.514487 -0.053023 -0.018872 -0.061667 3 C -0.067603 0.514487 4.974317 0.509450 -0.074729 -0.018015 4 C -0.011279 -0.053023 0.509450 4.851698 0.512407 -0.054078 5 C -0.066932 -0.018872 -0.074729 0.512407 4.994629 0.509305 6 C 0.522573 -0.061667 -0.018015 -0.054078 0.509305 4.967379 7 H -0.030894 0.389954 -0.028680 0.001596 0.000041 0.002393 8 H 0.002524 -0.033091 0.386147 -0.035860 0.003230 0.000119 9 H 0.002471 0.000147 0.003110 -0.036367 0.386650 -0.032353 10 H -0.030996 0.002396 0.000047 0.001638 -0.028677 0.389690 11 H 0.412882 -0.033616 0.003610 0.000286 0.003652 -0.033413 12 H -0.000113 0.002508 -0.026205 0.418299 -0.032393 0.002982 7 8 9 10 11 12 1 C -0.030894 0.002524 0.002471 -0.030996 0.412882 -0.000113 2 C 0.389954 -0.033091 0.000147 0.002396 -0.033616 0.002508 3 C -0.028680 0.386147 0.003110 0.000047 0.003610 -0.026205 4 C 0.001596 -0.035860 -0.036367 0.001638 0.000286 0.418299 5 C 0.000041 0.003230 0.386650 -0.028677 0.003652 -0.032393 6 C 0.002393 0.000119 -0.032353 0.389690 -0.033413 0.002982 7 H 0.478590 -0.001252 0.000005 -0.000095 -0.001586 -0.000079 8 H -0.001252 0.505857 -0.000100 0.000005 -0.000136 -0.001095 9 H 0.000005 -0.000100 0.505863 -0.001204 -0.000138 -0.001016 10 H -0.000095 0.000005 -0.001204 0.479742 -0.001597 -0.000095 11 H -0.001586 -0.000136 -0.000138 -0.001597 0.530782 -0.000001 12 H -0.000079 -0.001095 -0.001016 -0.000095 -0.000001 0.519759 Mulliken atomic charges: 1 1 C -0.100415 2 C -0.198113 3 C -0.175936 4 C -0.104768 5 C -0.188311 6 C -0.194914 7 H 0.190005 8 H 0.173652 9 H 0.172931 10 H 0.189146 11 H 0.119275 12 Bq 0.000000 13 Bq 0.000000 14 Bq 0.000000 15 Bq 0.000000 16 Bq 0.000000 17 Bq 0.000000 18 Bq 0.000000 19 Bq 0.000000 20 Bq 0.000000 21 Bq 0.000000 22 Bq 0.000000 23 H 0.117448 24 Bq 0.000000 25 Bq 0.000000 26 Bq 0.000000 27 Bq 0.000000 28 Bq 0.000000 29 Bq 0.000000 30 Bq 0.000000 31 Bq 0.000000 32 Bq 0.000000 33 Bq 0.000000 34 Bq 0.000000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018860 2 C -0.008108 3 C -0.002284 4 C 0.012680 5 C -0.015380 6 C -0.005768 12 Bq 0.000000 13 Bq 0.000000 14 Bq 0.000000 15 Bq 0.000000 16 Bq 0.000000 17 Bq 0.000000 18 Bq 0.000000 19 Bq 0.000000 20 Bq 0.000000 21 Bq 0.000000 22 Bq 0.000000 24 Bq 0.000000 25 Bq 0.000000 26 Bq 0.000000 27 Bq 0.000000 28 Bq 0.000000 29 Bq 0.000000 30 Bq 0.000000 31 Bq 0.000000 32 Bq 0.000000 33 Bq 0.000000 34 Bq 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 791.1047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0341 Y= -0.0356 Z= 0.0183 Tot= 0.0526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5319 YY= -30.7790 ZZ= -39.8192 XY= 0.4392 XZ= 0.0268 YZ= 0.0171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5115 YY= 3.2643 ZZ= -5.7758 XY= 0.4392 XZ= 0.0268 YZ= 0.0171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.3944 YYY= 136.3245 ZZZ= -0.2292 XYY= 4.2609 XXY= 46.1383 XXZ= -0.0466 XZZ= 5.8708 YZZ= 58.3823 YYZ= -0.0443 XYZ= 0.0195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6961 YYYY= -665.3134 ZZZZ= -42.0306 XXXY= -17.7075 XXXZ= -0.0579 YYYX= -20.3959 YYYZ= 0.1712 ZZZX= -0.0881 ZZZY= 0.2903 XXYY= -157.5860 XXZZ= -62.3692 YYZZ= -146.3011 XXYZ= 0.0904 YYXZ= -0.0180 ZZXY= -7.7316 N-N= 2.027586673198D+02 E-N=-9.421266932161D+02 KE= 2.309009926887D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.221636 15.990938 2 O -11.218979 15.990507 3 O -11.212684 15.988657 4 O -11.212083 15.988557 5 O -11.209580 15.986013 6 O -11.194733 15.981020 7 O -1.134520 1.462883 8 O -1.020600 1.541945 9 O -1.002483 1.562328 10 O -0.863793 1.476732 11 O -0.810692 1.403101 12 O -0.718361 1.006524 13 O -0.697754 1.414415 14 O -0.604196 1.389900 15 O -0.597063 1.241530 16 O -0.575476 1.231257 17 O -0.519704 1.471505 18 O -0.484875 0.879317 19 O -0.467416 1.379882 20 O -0.327210 1.039900 21 O -0.322071 1.023584 22 V 0.136241 1.206137 23 V 0.153780 1.204751 24 V 0.252063 0.788783 25 V 0.294881 0.828252 26 V 0.309878 0.797216 27 V 0.330506 1.071997 28 V 0.343707 0.942048 29 V 0.353195 0.871804 30 V 0.354811 1.430956 31 V 0.462440 1.508639 32 V 0.482026 1.543260 33 V 0.504052 1.521440 34 V 0.510736 1.423003 35 V 0.735444 2.612521 36 V 0.749516 1.727022 37 V 0.811766 1.868730 38 V 0.832897 2.172802 39 V 0.846650 2.308840 40 V 0.915231 2.518564 41 V 0.927404 2.692553 42 V 0.939563 2.412767 43 V 0.942049 2.433509 44 V 0.945884 2.078840 45 V 0.972043 2.447903 46 V 0.995496 2.449726 47 V 0.999717 2.566005 48 V 1.002306 2.593923 49 V 1.074796 2.619847 50 V 1.188300 3.200785 51 V 1.193275 3.180425 52 V 1.251354 3.020205 53 V 1.259106 3.104414 54 V 1.305536 3.162870 55 V 1.333728 2.737588 56 V 1.365505 3.012982 57 V 1.404301 3.225405 58 V 1.430252 2.978453 59 V 1.494279 2.750950 60 V 1.512035 2.507803 61 V 1.528744 2.605907 62 V 1.535639 2.585404 63 V 1.611638 2.841581 64 V 1.867203 2.911724 65 V 1.920971 3.109810 66 V 2.382287 3.323940 Total kinetic energy from orbitals= 2.309009926887D+02 No NMR shielding tensors so no spin-rotation constants. 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I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 0 minutes 1.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian DV at Tue May 4 15:27:20 2010.