Entering Gaussian System, Link 0=g09 Initial command: /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/l1.exe /scratch/lililin/PDI-se/Gau-5667.inp -scrdir=/scratch/lililin/PDI-se/ Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/l1.exe PID= 5668. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 25-Aug-2011 ****************************************** %chk=PDI-se.chk ------------------------------------------------- #p b3lyp/6-31g(d,p) iop(3/33=1) iop(6/7=3) nosymm ------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,33=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Thu Aug 25 11:15:48 2011, MaxMem= 0 cpu: 0.3 (Enter /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 5.05659 -1.24294 -0.00338 C 3.57362 -1.22325 -0.00127 C 2.86077 0. -0.00012 C 3.57362 1.22325 -0.00127 C 5.05659 1.24294 -0.00338 C 2.88055 -2.42109 -0.00407 C 1.43153 0. -0.00035 C 0.7353 -1.25032 -0.00062 C 1.48169 -2.43036 -0.0028 C 0.7353 1.25032 -0.00062 C 1.48169 2.43036 -0.0028 C 2.88055 2.42109 -0.00407 H 3.44442 3.34736 -0.00706 H 0.98222 3.39129 -0.00434 H 3.44442 -3.34736 -0.00706 H 0.98222 -3.39129 -0.00434 C -1.48171 2.43036 0.00279 C -0.73534 1.25031 0.00061 C -1.43153 0. 0.00034 C -2.88052 2.42109 0.00406 H -0.98223 3.39128 0.00433 C -0.73534 -1.25031 0.00061 H -3.44441 3.34735 0.00706 C -2.88052 -2.42109 0.00406 C -1.48171 -2.43036 0.00279 H -3.44441 -3.34735 0.00706 H -0.98223 -3.39128 0.00433 C -2.86081 0. 0.00011 C -3.57361 -1.22326 0.00127 C -5.05657 -1.24295 0.00338 C -5.05657 1.24295 0.00338 C -3.57361 1.22326 0.00127 O -5.69829 -2.28507 0.02069 O -5.69829 2.28507 0.02069 O 5.69829 -2.28507 -0.0207 O 5.69829 2.28507 -0.0207 N -5.70482 0. -0.02014 N 5.70483 0. 0.02018 C -7.17212 0. -0.02601 H -7.51337 0.89997 -0.53338 H -7.51337 -0.89997 -0.53338 H -7.56046 0. 0.99695 C 7.17214 0. 0.02606 H 7.51339 0.89997 0.53343 H 7.51339 -0.89997 0.53343 H 7.56048 0. -0.9969 NAtoms= 46 NQM= 46 NQMF= 0 NMic= 0 NMicF= 0 NTot= 46. 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 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 1 1 1 1 12 12 12 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 1 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 12 12 1 1 12 12 12 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 NucSpn= 1 0 1 0 0 1 1 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 16 16 16 16 14 14 12 1 AtmWgt= 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 2 2 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 0.0000000 2.7928460 Atom 41 42 43 44 45 46 IAtWgt= 1 1 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 1 1 1 AtZEff= 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 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 Leave Link 101 at Thu Aug 25 11:15:48 2011, MaxMem= 33554432 cpu: 1.0 (Enter /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.056595 -1.242937 -0.003377 2 6 0 3.573616 -1.223252 -0.001272 3 6 0 2.860769 0.000000 -0.000118 4 6 0 3.573616 1.223252 -0.001272 5 6 0 5.056595 1.242937 -0.003377 6 6 0 2.880547 -2.421085 -0.004073 7 6 0 1.431534 0.000000 -0.000351 8 6 0 0.735299 -1.250321 -0.000617 9 6 0 1.481686 -2.430356 -0.002800 10 6 0 0.735299 1.250321 -0.000617 11 6 0 1.481686 2.430356 -0.002799 12 6 0 2.880547 2.421085 -0.004073 13 1 0 3.444416 3.347363 -0.007064 14 1 0 0.982224 3.391290 -0.004336 15 1 0 3.444416 -3.347363 -0.007064 16 1 0 0.982224 -3.391290 -0.004337 17 6 0 -1.481709 2.430356 0.002790 18 6 0 -0.735335 1.250310 0.000606 19 6 0 -1.431531 0.000000 0.000342 20 6 0 -2.880521 2.421092 0.004063 21 1 0 -0.982229 3.391275 0.004328 22 6 0 -0.735335 -1.250310 0.000606 23 1 0 -3.444412 3.347353 0.007058 24 6 0 -2.880521 -2.421092 0.004063 25 6 0 -1.481709 -2.430356 0.002790 26 1 0 -3.444412 -3.347353 0.007059 27 1 0 -0.982229 -3.391275 0.004328 28 6 0 -2.860810 0.000000 0.000111 29 6 0 -3.573614 -1.223262 0.001267 30 6 0 -5.056571 -1.242951 0.003376 31 6 0 -5.056571 1.242952 0.003376 32 6 0 -3.573614 1.223262 0.001267 33 8 0 -5.698287 -2.285075 0.020687 34 8 0 -5.698287 2.285075 0.020687 35 8 0 5.698291 -2.285067 -0.020697 36 8 0 5.698291 2.285067 -0.020697 37 7 0 -5.704817 0.000000 -0.020143 38 7 0 5.704829 0.000000 0.020181 39 6 0 -7.172117 0.000000 -0.026010 40 1 0 -7.513375 0.899970 -0.533378 41 1 0 -7.513375 -0.899969 -0.533379 42 1 0 -7.560464 -0.000001 0.996950 43 6 0 7.172140 0.000000 0.026060 44 1 0 7.513388 0.899970 0.533432 45 1 0 7.513388 -0.899970 0.533434 46 1 0 7.560485 -0.000001 -0.996898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483111 0.000000 3 C 2.523203 1.415803 0.000000 4 C 2.877728 2.446504 1.415803 0.000000 5 C 2.485874 2.877728 2.523203 1.483111 0.000000 6 C 2.474514 1.383892 2.421169 3.709656 4.261484 7 C 3.832228 2.466751 1.429235 2.466751 3.832228 8 C 4.321303 2.838446 2.465953 3.764918 4.988982 9 C 3.766953 2.415217 2.794371 4.210110 5.125725 10 C 4.988982 3.764918 2.465953 2.838446 4.321303 11 C 5.125725 4.210110 2.794371 2.415217 3.766953 12 C 4.261484 3.709656 2.421169 1.383892 2.474514 13 H 4.865181 4.572444 3.397872 2.128045 2.650989 14 H 6.170621 5.292383 3.876828 3.378714 4.606074 15 H 2.650989 2.128045 3.397872 4.572444 4.865181 16 H 4.606074 3.378714 3.876828 5.292383 6.170621 17 C 7.499503 6.237402 4.976319 5.197444 6.645256 18 C 6.305771 4.968458 3.807261 4.309036 5.791936 19 C 6.606110 5.152460 4.292300 5.152460 6.606110 20 C 8.742023 7.411960 6.230900 6.564353 8.024083 21 H 7.612055 6.484567 5.125368 5.045402 6.409587 22 C 5.791936 4.309036 3.807261 4.968458 6.305771 23 H 9.661159 8.375155 7.138636 7.332434 8.757614 24 C 8.024083 6.564353 6.230900 7.411960 8.742023 25 C 6.645256 5.197444 4.976319 6.237402 7.499503 26 H 8.757614 7.332434 7.138636 8.375155 9.661159 27 H 6.409587 5.045402 5.125368 6.484567 7.612055 28 C 8.014375 6.549671 5.721579 6.549671 8.014375 29 C 8.630233 7.147230 6.549630 7.554359 8.975671 30 C 10.113168 8.630211 8.014313 8.975651 10.414212 31 C 10.414212 8.975651 8.014313 8.630211 10.113168 32 C 8.975671 7.554359 6.549630 7.147230 8.630233 33 O 10.805282 9.332531 8.858862 9.913477 11.318787 34 O 11.318787 9.913477 8.858862 9.332531 10.805282 35 O 1.223972 2.375305 3.643280 4.101576 3.585929 36 O 3.585929 4.101576 3.643280 2.375305 1.223972 37 N 10.832966 9.358740 8.565609 9.358740 10.832966 38 N 1.402018 2.457412 2.844132 2.457412 1.402018 39 C 12.291737 10.815162 10.032919 10.815162 12.291737 40 H 12.762331 11.300999 10.426753 11.104459 12.585812 41 H 12.585812 11.104459 10.426753 11.300999 12.762331 42 H 12.717536 11.245467 10.468822 11.245467 12.717536 43 C 2.453832 3.800851 4.311450 3.800851 2.453832 44 H 3.303944 4.507303 4.768803 3.989013 2.538035 45 H 2.538036 3.989013 4.768804 4.507304 3.303944 46 H 2.966722 4.287510 4.804259 4.287510 2.966723 6 7 8 9 10 6 C 0.000000 7 C 2.821578 0.000000 8 C 2.443929 1.431100 0.000000 9 C 1.398892 2.430875 1.396274 0.000000 10 C 4.252214 1.431100 2.500642 3.755593 0.000000 11 C 5.049088 2.430875 3.755593 4.860712 1.396274 12 C 4.842170 2.821578 4.252214 5.049088 2.443929 13 H 5.795943 3.905967 5.336483 6.101997 3.425922 14 H 6.114518 3.420927 4.648176 5.843032 2.155165 15 H 1.084411 3.905967 3.425922 2.166386 5.336483 16 H 2.131884 3.420927 2.155165 1.082986 4.648176 17 C 6.524247 3.793893 4.296803 5.692826 2.511497 18 C 5.153035 2.501719 2.901021 4.296801 1.470635 19 C 4.945269 2.863065 2.501691 3.793873 2.501691 20 C 7.525732 4.945253 5.153004 6.524220 3.800642 21 H 6.978871 4.162574 4.949176 6.321575 2.744742 22 C 3.800702 2.501719 1.470635 2.511514 2.901021 23 H 8.560380 5.914362 6.213586 7.592658 4.676279 24 C 5.761074 4.945253 3.800642 4.362222 5.153004 25 C 4.362271 3.793893 2.511497 2.963400 4.296803 26 H 6.392433 5.914362 4.676279 5.010731 6.213586 27 H 3.982760 4.162574 2.744742 2.644673 4.949176 28 C 6.230959 4.292344 3.807270 4.976335 3.807270 29 C 6.564374 5.152463 4.308998 5.197418 4.968435 30 C 8.024082 6.606092 5.791876 6.645207 6.305726 31 C 8.742029 6.606092 6.305726 7.499469 5.791876 32 C 7.411983 5.152463 4.968435 6.237387 4.308998 33 O 8.579948 7.487079 6.516303 7.181481 7.341015 34 O 9.784935 7.487079 7.341015 8.589986 6.516303 35 O 2.821074 4.840161 5.069753 4.219145 6.093493 36 O 5.485237 4.840161 6.093493 6.325764 5.069753 37 N 8.920223 7.136378 6.560395 7.586353 6.560395 38 N 3.720055 4.273344 5.124448 4.872586 5.124448 39 C 10.340125 8.603689 8.005696 8.988630 8.005696 40 H 10.924431 9.005857 8.540972 9.606441 8.273282 41 H 10.517964 9.005857 8.273283 9.139733 8.540972 42 H 10.764683 9.047134 8.448557 9.416295 8.448558 43 C 4.927508 5.740667 6.557205 6.187789 6.557205 44 H 5.725516 6.171209 7.131020 6.910864 6.808116 45 H 4.905703 6.171209 6.808116 6.245883 7.131020 46 H 5.361825 6.209440 7.009924 6.621681 7.009925 11 12 13 14 15 11 C 0.000000 12 C 1.398892 0.000000 13 H 2.166386 1.084411 0.000000 14 H 1.082986 2.131884 2.462585 0.000000 15 H 6.101997 5.795943 6.694726 7.174388 0.000000 16 H 5.843032 6.114518 7.174388 6.782580 2.462585 17 C 2.963400 4.362271 5.010759 2.644695 7.592683 18 C 2.511514 3.800702 4.676324 2.744782 6.213612 19 C 3.793873 4.945269 5.914368 4.162581 5.914368 20 C 4.362222 5.761074 6.392412 3.982732 8.560375 21 H 2.644673 3.982760 4.426877 1.964472 8.062540 22 C 4.296801 5.153035 6.213612 4.949190 4.676324 23 H 5.010731 6.392433 6.888842 4.426869 9.606007 24 C 6.524220 7.525732 8.560375 6.978872 6.392412 25 C 5.692826 6.524247 7.592683 6.321596 5.010759 26 H 7.592658 8.560380 9.606007 8.062540 6.888842 27 H 6.321575 6.978871 8.062540 7.061327 4.426877 28 C 4.976335 6.230959 7.138681 5.125405 7.138681 29 C 6.237387 7.411983 8.375167 6.484580 7.332436 30 C 7.499468 8.742028 9.661153 7.612049 8.757593 31 C 6.645207 8.024082 8.757593 6.409560 9.661153 32 C 5.197418 6.564374 7.332436 5.045398 8.375167 33 O 8.589986 9.784935 10.738442 8.766469 9.204251 34 O 7.181481 8.579948 9.204251 6.771526 10.738442 35 O 6.325764 5.485237 6.066664 7.379877 2.491708 36 O 4.219145 2.821074 2.491708 4.844098 6.066664 37 N 7.586353 8.920223 9.742355 7.497841 9.742355 38 N 4.872586 3.720055 4.039189 5.814159 4.039189 39 C 8.988630 10.340125 11.131755 8.831455 11.131755 40 H 9.139733 10.517964 11.240103 8.869147 11.763929 41 H 9.606441 10.924430 11.763929 9.532575 11.240104 42 H 9.416295 10.764684 11.546440 9.245591 11.546439 43 C 6.187789 4.927508 5.010176 7.058104 5.010176 44 H 6.245883 4.905703 4.778954 7.010847 5.906649 45 H 6.910864 5.725516 5.906650 7.833276 4.778954 46 H 6.621681 5.361826 5.396910 7.467232 5.396909 16 17 18 19 20 16 H 0.000000 17 C 6.321596 0.000000 18 C 4.949190 1.396276 0.000000 19 C 4.162581 2.430875 1.431071 0.000000 20 C 6.978872 1.398843 2.443883 2.821573 0.000000 21 H 7.061327 1.082981 2.155157 3.420911 2.131846 22 C 2.744782 3.755580 2.500620 1.431071 4.252179 23 H 8.062540 2.166357 3.425891 3.905958 1.084408 24 C 3.982732 5.049082 4.252179 2.821573 4.842184 25 C 2.644695 4.860712 3.755580 2.430875 5.049082 26 H 4.426869 6.101979 5.336445 3.905958 5.795942 27 H 1.964472 5.843019 4.648148 3.420911 6.114501 28 C 5.125405 2.794380 2.465952 1.429279 2.421175 29 C 5.045398 4.210106 3.764889 2.466757 3.709677 30 C 6.409560 5.125702 4.988932 3.832212 4.261503 31 C 7.612050 3.766904 4.321243 3.832213 2.474512 32 C 6.484580 2.415190 2.838408 2.466757 1.383901 33 O 6.771526 6.325752 6.093459 4.840164 5.485261 34 O 8.766469 4.219118 5.069717 4.840164 2.821096 35 O 4.844098 8.590004 7.341041 7.487078 9.784915 36 O 7.379877 7.181508 6.516342 7.487078 8.579926 37 N 7.497841 4.872556 5.124398 4.273335 3.720070 38 N 5.814159 7.586387 6.560440 7.136388 8.920212 39 C 8.831455 6.187746 6.557145 5.740646 4.927513 40 H 9.532576 6.245843 6.808062 6.171194 4.905710 41 H 8.869147 6.910827 7.130965 6.171193 5.725524 42 H 9.245590 6.621650 7.009876 6.209432 5.361845 43 C 7.058104 8.988675 8.005753 8.603709 10.340124 44 H 7.833276 9.139772 8.273335 9.005871 10.517956 45 H 7.010847 9.606478 8.541021 9.005871 10.924424 46 H 7.467231 9.416331 8.448605 9.047145 10.764675 21 22 23 24 25 21 H 0.000000 22 C 4.648148 0.000000 23 H 2.462576 5.336445 0.000000 24 C 6.114501 2.443883 5.795942 0.000000 25 C 5.843019 1.396276 6.101979 1.398843 0.000000 26 H 7.174361 3.425891 6.694706 1.084408 2.166357 27 H 6.782550 2.155157 7.174361 2.131846 1.082981 28 C 3.876833 2.465952 3.397854 2.421175 2.794380 29 C 5.292375 2.838408 4.572444 1.383901 2.415190 30 C 6.170601 4.321243 4.865178 2.474512 3.766904 31 C 4.606035 4.988932 2.650957 4.261504 5.125703 32 C 3.378693 3.764889 2.128025 3.709677 4.210106 33 O 7.379866 5.069717 6.066662 2.821096 4.219118 34 O 4.844084 6.093459 2.491701 5.485261 6.325752 35 O 8.766461 6.516342 10.738433 8.579926 7.181508 36 O 6.771534 7.341041 9.204251 9.784915 8.590004 37 N 5.814136 5.124398 4.039176 3.720070 4.872556 38 N 7.497849 6.560440 9.742359 8.920212 7.586387 39 C 7.058072 6.557145 5.010155 4.927513 6.187746 40 H 7.010820 7.130966 4.778934 5.725525 6.910828 41 H 7.833248 6.808062 5.906630 4.905710 6.245843 42 H 7.467210 7.009876 5.396902 5.361844 6.621649 43 C 8.831475 8.005753 11.131770 10.340124 8.988675 44 H 8.869163 8.541021 11.240113 10.924423 9.606478 45 H 9.532589 8.273335 11.763937 10.517956 9.139772 46 H 9.245603 8.448604 11.546448 10.764674 9.416330 26 27 28 29 30 26 H 0.000000 27 H 2.462576 0.000000 28 C 3.397854 3.876833 0.000000 29 C 2.128025 3.378693 1.415790 0.000000 30 C 2.650958 4.606035 2.523154 1.483089 0.000000 31 C 4.865179 6.170602 2.523154 2.877738 2.485903 32 C 4.572444 5.292375 1.415790 2.446524 2.877737 33 O 2.491701 4.844084 3.643249 2.375302 1.223978 34 O 6.066662 7.379866 3.643249 4.101590 3.585954 35 O 9.204251 6.771534 8.858904 9.332531 10.805260 36 O 10.738433 8.766461 8.858904 9.913480 11.318770 37 N 4.039176 5.814136 2.844079 2.457408 1.402035 38 N 9.742359 7.497849 8.565663 9.358752 10.832956 39 C 5.010155 7.058072 4.311386 3.800834 2.453839 40 H 5.906631 7.833248 4.768744 4.507291 3.303952 41 H 4.778935 7.010820 4.768744 3.988995 2.538036 42 H 5.396900 7.467209 4.804210 4.287508 2.966748 43 C 11.131770 8.831475 10.032984 10.815184 12.291738 44 H 11.763937 9.532588 10.426810 11.301014 12.762325 45 H 11.240113 8.869164 10.426810 11.104474 12.585804 46 H 11.546448 9.245602 10.468878 11.245482 12.717530 31 32 33 34 35 31 C 0.000000 32 C 1.483089 0.000000 33 O 3.585955 4.101590 0.000000 34 O 1.223977 2.375302 4.570150 0.000000 35 O 11.318770 9.913480 11.396653 12.278840 0.000000 36 O 10.805260 9.332531 12.278840 11.396653 4.570134 37 N 1.402036 2.457408 2.285449 2.285449 11.629807 38 N 10.832956 9.358752 11.629816 11.629816 2.285442 39 C 2.453839 3.800834 2.719545 2.719545 13.071685 40 H 2.538036 3.988995 3.707566 2.349478 13.599832 41 H 3.303953 4.507291 2.349479 3.707565 13.293963 42 H 2.966749 4.287509 3.105214 3.105216 13.492654 43 C 12.291738 10.815184 13.071706 13.071706 2.719549 44 H 12.585804 11.104473 13.599845 13.293975 3.707573 45 H 12.762325 11.301015 13.293975 13.599845 2.349496 46 H 12.717531 11.245482 13.492668 13.492668 3.105199 36 37 38 39 40 36 O 0.000000 37 N 11.629807 0.000000 38 N 2.285442 11.409717 0.000000 39 C 13.071685 1.467312 12.877029 0.000000 40 H 13.293963 2.084284 13.260365 1.088037 0.000000 41 H 13.599831 2.084283 13.260365 1.088037 1.799939 42 H 13.492654 2.116106 13.301206 1.094194 1.775970 43 C 2.719549 12.877040 1.467323 14.344352 14.723697 44 H 2.349496 13.260367 2.084288 14.723688 15.064584 45 H 3.707573 13.260367 2.084289 14.723688 15.171733 46 H 3.105201 13.301214 2.116107 14.764558 15.107814 41 42 43 44 45 41 H 0.000000 42 H 1.775969 0.000000 43 C 14.723697 14.764561 0.000000 44 H 15.171733 15.107806 1.088036 0.000000 45 H 15.064584 15.107806 1.088037 1.799940 0.000000 46 H 15.107814 15.251837 1.094191 1.775972 1.775973 46 46 H 0.000000 Symmetry turned off by external request. Stoichiometry C26H14N2O4 Framework group C1[X(C26H14N2O4)] Deg. of freedom 132 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4149336 0.0698356 0.0598205 Leave Link 202 at Thu Aug 25 11:15:48 2011, MaxMem= 33554432 cpu: 0.0 (Enter /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Coordinates in L301: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.056595 -1.242937 -0.003377 2 6 0 3.573616 -1.223252 -0.001272 3 6 0 2.860769 0.000000 -0.000118 4 6 0 3.573616 1.223252 -0.001272 5 6 0 5.056595 1.242937 -0.003377 6 6 0 2.880547 -2.421085 -0.004073 7 6 0 1.431534 0.000000 -0.000351 8 6 0 0.735299 -1.250321 -0.000617 9 6 0 1.481686 -2.430356 -0.002800 10 6 0 0.735299 1.250321 -0.000617 11 6 0 1.481686 2.430356 -0.002799 12 6 0 2.880547 2.421085 -0.004073 13 1 0 3.444416 3.347363 -0.007064 14 1 0 0.982224 3.391290 -0.004336 15 1 0 3.444416 -3.347363 -0.007064 16 1 0 0.982224 -3.391290 -0.004337 17 6 0 -1.481709 2.430356 0.002790 18 6 0 -0.735335 1.250310 0.000606 19 6 0 -1.431531 0.000000 0.000342 20 6 0 -2.880521 2.421092 0.004063 21 1 0 -0.982229 3.391275 0.004328 22 6 0 -0.735335 -1.250310 0.000606 23 1 0 -3.444412 3.347353 0.007058 24 6 0 -2.880521 -2.421092 0.004063 25 6 0 -1.481709 -2.430356 0.002790 26 1 0 -3.444412 -3.347353 0.007059 27 1 0 -0.982229 -3.391275 0.004328 28 6 0 -2.860810 0.000000 0.000111 29 6 0 -3.573614 -1.223262 0.001267 30 6 0 -5.056571 -1.242951 0.003376 31 6 0 -5.056571 1.242952 0.003376 32 6 0 -3.573614 1.223262 0.001267 33 8 0 -5.698287 -2.285075 0.020687 34 8 0 -5.698287 2.285075 0.020687 35 8 0 5.698291 -2.285067 -0.020697 36 8 0 5.698291 2.285067 -0.020697 37 7 0 -5.704817 0.000000 -0.020143 38 7 0 5.704829 0.000000 0.020181 39 6 0 -7.172117 0.000000 -0.026010 40 1 0 -7.513375 0.899970 -0.533378 41 1 0 -7.513375 -0.899969 -0.533379 42 1 0 -7.560464 -0.000001 0.996950 43 6 0 7.172140 0.000000 0.026060 44 1 0 7.513388 0.899970 0.533432 45 1 0 7.513388 -0.899970 0.533434 46 1 0 7.560485 -0.000001 -0.996898 --------------------------------------------------------------------- FixB: optimizing general contractions. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. IA= 1 NL= 1 NS= 0. IA= 1 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 1 NL= 2 NS= 1. IA= 1 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 1 NL= 1 NS= 1. IA= 1 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 2 NL= 1 NS= 0. IA= 2 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 2 NL= 2 NS= 1. IA= 2 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 2 NL= 1 NS= 1. IA= 2 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 3 NL= 1 NS= 0. IA= 3 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 3 NL= 2 NS= 1. IA= 3 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 3 NL= 1 NS= 1. IA= 3 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 4 NL= 1 NS= 0. IA= 4 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 4 NL= 2 NS= 1. IA= 4 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 4 NL= 1 NS= 1. IA= 4 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 5 NL= 1 NS= 0. IA= 5 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 5 NL= 2 NS= 1. IA= 5 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 5 NL= 1 NS= 1. IA= 5 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 6 NL= 1 NS= 0. IA= 6 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 6 NL= 2 NS= 1. IA= 6 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 6 NL= 1 NS= 1. IA= 6 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 7 NL= 1 NS= 0. IA= 7 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 7 NL= 2 NS= 1. IA= 7 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 7 NL= 1 NS= 1. IA= 7 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 8 NL= 1 NS= 0. IA= 8 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 8 NL= 2 NS= 1. IA= 8 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 8 NL= 1 NS= 1. IA= 8 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 9 NL= 1 NS= 0. IA= 9 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 9 NL= 2 NS= 1. IA= 9 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 9 NL= 1 NS= 1. IA= 9 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 10 NL= 1 NS= 0. IA= 10 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 10 NL= 2 NS= 1. IA= 10 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 10 NL= 1 NS= 1. IA= 10 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 11 NL= 1 NS= 0. IA= 11 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 11 NL= 2 NS= 1. IA= 11 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 11 NL= 1 NS= 1. IA= 11 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 12 NL= 1 NS= 0. IA= 12 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 12 NL= 2 NS= 1. IA= 12 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 12 NL= 1 NS= 1. IA= 12 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 13 NL= 2 NS= 1. IA= 13 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 13 NL= 1 NS= 1. IA= 13 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 14 NL= 2 NS= 1. IA= 14 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 14 NL= 1 NS= 1. IA= 14 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 15 NL= 2 NS= 1. IA= 15 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 15 NL= 1 NS= 1. IA= 15 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 16 NL= 2 NS= 1. IA= 16 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 16 NL= 1 NS= 1. IA= 16 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 17 NL= 1 NS= 0. IA= 17 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 17 NL= 2 NS= 1. IA= 17 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 17 NL= 1 NS= 1. IA= 17 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 18 NL= 1 NS= 0. IA= 18 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 18 NL= 2 NS= 1. IA= 18 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 18 NL= 1 NS= 1. IA= 18 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 19 NL= 1 NS= 0. IA= 19 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 19 NL= 2 NS= 1. IA= 19 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 19 NL= 1 NS= 1. IA= 19 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 20 NL= 1 NS= 0. IA= 20 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 20 NL= 2 NS= 1. IA= 20 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 20 NL= 1 NS= 1. IA= 20 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 21 NL= 2 NS= 1. IA= 21 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 21 NL= 1 NS= 1. IA= 21 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 22 NL= 1 NS= 0. IA= 22 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 22 NL= 2 NS= 1. IA= 22 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 22 NL= 1 NS= 1. IA= 22 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 23 NL= 2 NS= 1. IA= 23 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 23 NL= 1 NS= 1. IA= 23 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 24 NL= 1 NS= 0. IA= 24 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 24 NL= 2 NS= 1. IA= 24 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 24 NL= 1 NS= 1. IA= 24 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 25 NL= 1 NS= 0. IA= 25 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 25 NL= 2 NS= 1. IA= 25 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 25 NL= 1 NS= 1. IA= 25 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 26 NL= 2 NS= 1. IA= 26 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 26 NL= 1 NS= 1. IA= 26 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 27 NL= 2 NS= 1. IA= 27 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 27 NL= 1 NS= 1. IA= 27 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 28 NL= 1 NS= 0. IA= 28 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 28 NL= 2 NS= 1. IA= 28 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 28 NL= 1 NS= 1. IA= 28 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 29 NL= 1 NS= 0. IA= 29 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 29 NL= 2 NS= 1. IA= 29 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 29 NL= 1 NS= 1. IA= 29 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 30 NL= 1 NS= 0. IA= 30 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 30 NL= 2 NS= 1. IA= 30 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 30 NL= 1 NS= 1. IA= 30 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 31 NL= 1 NS= 0. IA= 31 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 31 NL= 2 NS= 1. IA= 31 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 31 NL= 1 NS= 1. IA= 31 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 32 NL= 1 NS= 0. IA= 32 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 32 NL= 2 NS= 1. IA= 32 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 32 NL= 1 NS= 1. IA= 32 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 33 NL= 1 NS= 0. IA= 33 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 33 NL= 2 NS= 1. IA= 33 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 33 NL= 1 NS= 1. IA= 33 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 34 NL= 1 NS= 0. IA= 34 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 34 NL= 2 NS= 1. IA= 34 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 34 NL= 1 NS= 1. IA= 34 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 35 NL= 1 NS= 0. IA= 35 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 35 NL= 2 NS= 1. IA= 35 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 35 NL= 1 NS= 1. IA= 35 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 36 NL= 1 NS= 0. IA= 36 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 36 NL= 2 NS= 1. IA= 36 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 36 NL= 1 NS= 1. IA= 36 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 37 NL= 1 NS= 0. IA= 37 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 37 NL= 2 NS= 1. IA= 37 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 37 NL= 1 NS= 1. IA= 37 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 38 NL= 1 NS= 0. IA= 38 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 38 NL= 2 NS= 1. IA= 38 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 38 NL= 1 NS= 1. IA= 38 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 39 NL= 1 NS= 0. IA= 39 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 39 NL= 2 NS= 1. IA= 39 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 39 NL= 1 NS= 1. IA= 39 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 40 NL= 2 NS= 1. IA= 40 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 40 NL= 1 NS= 1. IA= 40 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 41 NL= 2 NS= 1. IA= 41 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 41 NL= 1 NS= 1. IA= 41 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 42 NL= 2 NS= 1. IA= 42 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 42 NL= 1 NS= 1. IA= 42 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 43 NL= 1 NS= 0. IA= 43 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 43 NL= 2 NS= 1. IA= 43 L=1 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 43 NL= 1 NS= 1. IA= 43 L=2 SC=2 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 44 NL= 2 NS= 1. IA= 44 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 44 NL= 1 NS= 1. IA= 44 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 45 NL= 2 NS= 1. IA= 45 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 45 NL= 1 NS= 1. IA= 45 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 46 NL= 2 NS= 1. IA= 46 L=0 SC=0 ISt= 0 NBk= 0 NP= 0 IndPr= 0. IA= 46 NL= 1 NS= 1. IA= 46 L=1 SC=1 ISt= 0 NBk= 0 NP= 0 IndPr= 0. LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 6.000000 LdAtmC: AtmChg= 6.000000 6.000000 6.000000 6.000000 6.000000 LdAtmC: AtmChg= 6.000000 6.000000 1.000000 1.000000 1.000000 LdAtmC: AtmChg= 1.000000 6.000000 6.000000 6.000000 6.000000 LdAtmC: AtmChg= 1.000000 6.000000 1.000000 6.000000 6.000000 LdAtmC: AtmChg= 1.000000 1.000000 6.000000 6.000000 6.000000 LdAtmC: AtmChg= 6.000000 6.000000 8.000000 8.000000 8.000000 LdAtmC: AtmChg= 8.000000 7.000000 7.000000 6.000000 1.000000 LdAtmC: AtmChg= 1.000000 1.000000 6.000000 1.000000 1.000000 LdAtmC: AtmChg= 1.000000 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 AtZEff= -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 AtZEff= -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 AtZEff= -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 AtZEff= -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 AtZEff= -3.6000000 -3.6000000 -5.6000000 -5.6000000 -5.6000000 AtZEff= -5.6000000 -4.5500000 -4.5500000 -3.6000000 -1.0000000 AtZEff= -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 AtZEff= -1.0000000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 550 basis functions, 994 primitive gaussians, 550 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2928.7143862093 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 46 NActive= 46 NUniq= 46 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Aug 25 11:15:48 2011, MaxMem= 33554432 cpu: 0.6 (Enter /afs/.pdc.kth.se/pdc/vol/gaussian/G09RevA.02/g09/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. Entering OneElI... Calculate overlap and kinetic energy integrals NBasis = 550 MinDer = 0 MaxDer = 0 Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 8 ThrOK=T IAlg=1 PRISM was handed 3498437 working-precision words and 9735 shell-pairs PRISM was handed 3498437 working-precision words and 9735 shell-pairs PRISM was handed 3498437 working-precision words and 9735 shell-pairs PRISM was handed 3498437 working-precision words and 9735 shell-pairs PRISM was handed 3498437 working-precision words and 9735 shell-pairs PRISM was handed 3498437 working-precision words and 9735 shell-pairs PRISM was handed 3498437 working-precision words and 9735 shell-pairs PRISM was handed 3498437 working-precision words and 9735 shell-pairs IPart= 0 NShTot= 1242 NBatch= 59 AvBLen= 21.1 IPart= 1 NShTot= 1240 NBatch= 59 AvBLen= 21.0 IPart= 6 NShTot= 1196 NBatch= 54 AvBLen= 22.1 IPart= 2 NShTot= 1224 NBatch= 58 AvBLen= 21.1 IPart= 5 NShTot= 1207 NBatch= 55 AvBLen= 21.9 IPart= 3 NShTot= 1223 NBatch= 58 AvBLen= 21.1 IPart= 7 NShTot= 1196 NBatch= 54 AvBLen= 22.1 IPart= 4 NShTot= 1207 NBatch= 55 AvBLen= 21.9 *** Overlap *** 1 2 3 4 5 1 0.100000D+01 2 0.219059D+00 0.100000D+01 3 0.000000D+00 0.000000D+00 0.100000D+01 4 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 6 0.184261D+00 0.812273D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.569754D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.569754D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.569754D+00 10 0.791027D-01 0.710235D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.791027D-01 0.710235D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.791027D-01 0.710235D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.995777D-02 -0.238673D-01 0.316813D-03 0.338782D-04 17 0.995777D-02 0.142323D+00 -0.212389D+00 0.281924D-02 0.301473D-03 18 0.238673D-01 0.212389D+00 -0.278265D+00 0.471043D-02 0.503706D-03 19 -0.316813D-03 -0.281924D-02 0.471043D-02 0.765344D-01 -0.668617D-05 20 -0.338782D-04 -0.301473D-03 0.503706D-03 -0.668617D-05 0.765962D-01 21 0.513387D-01 0.301424D+00 -0.232674D+00 0.308850D-02 0.330266D-03 22 0.113945D+00 0.520335D+00 -0.215832D+00 0.554805D-02 0.593277D-03 23 -0.151250D-02 -0.690690D-02 0.554805D-02 0.202059D+00 -0.787513D-05 24 -0.161738D-03 -0.738584D-03 0.593277D-03 -0.787513D-05 0.202132D+00 25 0.248949D-01 0.252851D+00 -0.344933D+00 0.648556D-02 0.693529D-03 26 0.462337D-03 0.594532D-01 -0.988997D-01 -0.594146D-03 0.140382D-03 27 0.458080D-03 0.594195D-01 -0.988318D-01 0.131189D-02 -0.636309D-04 28 -0.561831D-03 -0.444722D-02 0.730963D-02 0.124294D+00 -0.127197D-04 29 -0.600790D-04 -0.475560D-03 0.781650D-03 -0.127197D-04 0.124412D+00 30 0.000000D+00 0.631257D-05 -0.127197D-04 -0.176428D-03 -0.165144D-02 31 0.000000D+00 0.801646D-05 -0.278763D-04 0.157792D-04 0.000000D+00 32 0.801646D-05 0.266864D-02 -0.537449D-02 0.304221D-02 0.797671D-05 33 0.278763D-04 0.537449D-02 -0.981419D-02 0.621170D-02 0.162872D-04 34 -0.157792D-04 -0.304221D-02 0.621170D-02 -0.235643D-02 -0.921928D-05 35 0.000000D+00 -0.797671D-05 0.162872D-04 -0.921928D-05 0.115965D-02 36 0.456801D-02 0.455740D-01 -0.489093D-01 0.276849D-01 0.725902D-04 37 0.150000D-01 0.117255D+00 -0.100544D+00 0.731554D-01 0.191815D-03 38 -0.849068D-02 -0.663716D-01 0.731554D-01 -0.127135D-01 -0.108576D-03 39 -0.222627D-04 -0.174027D-03 0.191815D-03 -0.108576D-03 0.286955D-01 40 0.294442D-05 0.415326D-02 -0.834192D-02 0.560915D-02 0.147073D-04 41 0.000000D+00 0.165981D-02 -0.395638D-02 0.135224D-02 0.587197D-05 42 0.000000D+00 0.484232D-03 -0.114974D-02 0.650805D-03 0.000000D+00 43 -0.285635D-05 -0.359719D-02 0.781975D-02 -0.350381D-02 -0.127463D-04 44 0.000000D+00 -0.943190D-05 0.205035D-04 -0.127463D-04 0.135742D-02 45 0.000000D+00 0.533888D-05 -0.127463D-04 0.520029D-05 -0.768362D-03 46 0.000000D+00 0.000000D+00 0.000000D+00 0.122227D-05 0.000000D+00 47 0.000000D+00 0.417146D-03 -0.563510D-03 0.937115D-03 0.000000D+00 48 0.000000D+00 0.563510D-03 -0.586662D-03 0.127221D-02 0.108589D-05 49 -0.122227D-05 -0.937115D-03 0.127221D-02 -0.193733D-02 -0.180583D-05 50 0.000000D+00 0.000000D+00 0.108589D-05 -0.180583D-05 0.178348D-03 51 0.150380D-02 0.190616D-01 -0.135215D-01 0.224862D-01 0.191930D-04 52 0.333375D-02 0.331910D-01 -0.123268D-01 0.400340D-01 0.341708D-04 53 -0.554401D-02 -0.551964D-01 0.400340D-01 -0.548298D-01 -0.568259D-04 54 -0.473205D-05 -0.471126D-04 0.341708D-04 -0.568259D-04 0.117466D-01 55 0.000000D+00 0.235856D-03 -0.262870D-03 0.628931D-03 0.000000D+00 56 0.000000D+00 0.558909D-03 -0.896327D-03 0.129881D-02 0.127228D-05 57 0.000000D+00 0.528816D-04 -0.847236D-04 0.140895D-03 0.000000D+00 58 0.000000D+00 -0.527040D-03 0.679219D-03 -0.130587D-02 -0.119986D-05 59 0.000000D+00 0.000000D+00 0.000000D+00 -0.119986D-05 0.998702D-04 60 0.000000D+00 0.000000D+00 -0.119986D-05 0.185360D-05 -0.166084D-03 61 0.000000D+00 0.110088D-04 0.000000D+00 0.433665D-04 0.000000D+00 62 0.110088D-04 0.319782D-02 0.000000D+00 0.729915D-02 0.000000D+00 63 0.000000D+00 0.000000D+00 0.139336D-02 0.000000D+00 0.000000D+00 64 -0.433665D-04 -0.729915D-02 0.000000D+00 -0.155222D-01 0.000000D+00 65 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.139336D-02 66 0.509165D-02 0.496182D-01 0.000000D+00 0.604232D-01 0.000000D+00 67 0.000000D+00 0.000000D+00 0.313148D-01 0.000000D+00 0.000000D+00 68 -0.189286D-01 -0.144489D+00 0.000000D+00 -0.149485D+00 0.000000D+00 69 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.313148D-01 70 0.000000D+00 0.601110D-03 0.000000D+00 0.161608D-02 0.000000D+00 71 0.580793D-05 0.643705D-02 0.000000D+00 0.152035D-01 0.000000D+00 72 0.000000D+00 0.601110D-03 0.000000D+00 0.161608D-02 0.000000D+00 73 0.000000D+00 0.000000D+00 -0.190873D-02 0.000000D+00 0.000000D+00 74 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 75 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.190873D-02 76 0.000000D+00 0.121137D-04 -0.417795D-04 -0.226201D-04 0.000000D+00 77 0.121137D-04 0.337694D-02 -0.674976D-02 -0.365443D-02 -0.215888D-05 78 0.417795D-04 0.674976D-02 -0.122314D-01 -0.741961D-02 -0.438319D-05 79 0.226201D-04 0.365443D-02 -0.741961D-02 -0.254443D-02 -0.237313D-05 80 0.000000D+00 0.215888D-05 -0.438319D-05 -0.237313D-05 0.147267D-02 81 0.526094D-02 0.509057D-01 -0.543033D-01 -0.294007D-01 -0.173687D-04 82 0.171205D-01 0.129754D+00 -0.110097D+00 -0.770149D-01 -0.454971D-04 83 0.926934D-02 0.702510D-01 -0.770149D-01 -0.954697D-02 -0.246329D-04 84 0.547593D-05 0.415013D-04 -0.454971D-04 -0.246329D-04 0.321501D-01 85 0.508462D-05 0.541416D-02 -0.107592D-01 -0.694031D-02 -0.410004D-05 86 0.152877D-05 0.204058D-02 -0.482497D-02 -0.149723D-02 -0.154325D-05 87 0.000000D+00 0.641584D-03 -0.151001D-02 -0.817543D-03 0.000000D+00 88 0.471734D-05 0.447553D-02 -0.963924D-02 -0.395804D-02 -0.339195D-05 89 0.000000D+00 0.264395D-05 -0.569446D-05 -0.339195D-05 0.178365D-02 90 0.000000D+00 0.143148D-05 -0.339195D-05 -0.126596D-05 0.965697D-03 91 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 92 0.000000D+00 0.000000D+00 -0.272640D-05 0.000000D+00 0.000000D+00 93 0.000000D+00 0.272640D-05 -0.862014D-05 0.307604D-05 0.000000D+00 94 0.000000D+00 0.000000D+00 0.307604D-05 0.000000D+00 0.000000D+00 95 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 96 0.366786D-04 0.102205D-02 -0.168735D-02 0.578547D-03 0.140850D-05 97 0.198528D-03 0.436982D-02 -0.670228D-02 0.250364D-02 0.609526D-05 98 -0.680701D-04 -0.149830D-02 0.250364D-02 -0.258760D-03 -0.208990D-05 99 0.000000D+00 -0.364769D-05 0.609526D-05 -0.208990D-05 0.599668D-03 100 0.000000D+00 0.000000D+00 -0.255149D-05 0.000000D+00 0.000000D+00 101 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 102 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 103 0.000000D+00 0.000000D+00 0.149143D-05 0.000000D+00 0.000000D+00 104 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 105 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 106 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 107 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 108 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 109 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 110 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 111 0.364089D-05 0.164465D-03 -0.317753D-03 0.000000D+00 0.000000D+00 112 0.234751D-04 0.839552D-03 -0.154078D-02 -0.279467D-05 0.104460D-05 113 0.000000D+00 0.143458D-05 -0.279467D-05 0.947280D-04 0.000000D+00 114 0.000000D+00 0.000000D+00 0.104460D-05 0.000000D+00 0.947321D-04 115 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 116 0.000000D+00 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