Entering Link 1 = C:\G03W\l1.exe PID= 1016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Oct-2008 ********************************************* Default route: MaxDisk=2000MB ---------------------------- #p b3lyp/6-31G** pop=MK test ---------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1/1,2; 99/5=1,9=1/99; Leave Link 1 at Wed Oct 15 16:19:07 2008, MaxMem= 0 cpu: 1.0 (Enter C:\G03W\l101.exe) ---------------------- c7631yy.out opt sonucu ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 -3.67925 -0.01335 -1.16552 C 0 -2.26491 -0.60113 -1.15948 C 0 -1.28838 0.17945 -0.27088 C 0 0.13078 -0.40172 -0.25839 C 0 1.10644 0.37941 0.63034 C 0 2.52608 -0.2011 0.64347 C 0 3.49299 0.58551 1.53355 H 0 -3.6772 1.01986 -1.53114 H 0 -4.10873 -0.00436 -0.15722 H 0 -4.35177 -0.59145 -1.80771 H 0 -2.30384 -1.64595 -0.82246 H 0 -1.87549 -0.62927 -2.18627 H 0 -1.67844 0.20808 0.75671 H 0 -1.24986 1.22533 -0.60786 H 0 0.51996 -0.43024 -1.28624 H 0 0.09136 -1.44754 0.07841 H 0 0.71807 0.40818 1.65857 H 0 1.14664 1.42543 0.294 H 0 2.91434 -0.22932 -0.38376 H 0 2.486 -1.24602 0.98005 H 0 4.49635 0.14733 1.52204 H 0 3.14931 0.60166 2.57414 H 0 3.58084 1.62588 1.20021 Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 12 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 IAtSpn= 0 0 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 IAtSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 21 22 23 IAtWgt= 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 IAtSpn= 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 AtGFac= 2.7928460 2.7928460 2.7928460 Leave Link 101 at Wed Oct 15 16:19:07 2008, MaxMem= 6291456 cpu: 0.0 (Enter C:\G03W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.679254 -0.013349 -1.165523 2 6 0 -2.264906 -0.601130 -1.159478 3 6 0 -1.288379 0.179448 -0.270877 4 6 0 0.130780 -0.401716 -0.258392 5 6 0 1.106441 0.379406 0.630345 6 6 0 2.526075 -0.201098 0.643467 7 6 0 3.492986 0.585505 1.533546 8 1 0 -3.677200 1.019865 -1.531143 9 1 0 -4.108728 -0.004365 -0.157216 10 1 0 -4.351770 -0.591448 -1.807709 11 1 0 -2.303838 -1.645949 -0.822455 12 1 0 -1.875491 -0.629267 -2.186274 13 1 0 -1.678439 0.208083 0.756710 14 1 0 -1.249861 1.225326 -0.607858 15 1 0 0.519961 -0.430237 -1.286235 16 1 0 0.091357 -1.447540 0.078408 17 1 0 0.718066 0.408178 1.658566 18 1 0 1.146641 1.425426 0.294001 19 1 0 2.914342 -0.229323 -0.383762 20 1 0 2.485999 -1.246015 0.980049 21 1 0 4.496355 0.147330 1.522043 22 1 0 3.149305 0.601657 2.574140 23 1 0 3.580836 1.625880 1.200210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531634 0.000000 3 C 2.560048 1.533792 0.000000 4 C 3.935744 2.567301 1.533597 0.000000 5 C 5.126624 3.940926 2.566583 1.533597 0.000000 6 C 6.466360 5.134602 3.940926 2.567301 1.533792 7 C 7.686653 6.466359 5.126624 3.935743 2.560048 8 H 1.095998 2.181818 2.828610 4.259284 5.288236 9 H 1.095998 2.181819 2.828617 4.259290 5.288243 10 H 1.094933 2.185246 3.512905 4.746540 6.056297 11 H 2.162139 1.098520 2.160432 2.791711 4.224061 12 H 2.162140 1.098520 2.160432 2.791708 4.224060 13 H 2.783393 2.161144 1.099500 2.162304 2.793005 14 H 2.783390 2.161144 1.099500 2.162305 2.793007 15 H 4.221584 2.792983 2.161657 1.099425 2.161657 16 H 4.221585 2.792982 2.161657 1.099425 2.161657 17 H 5.243052 4.225896 2.793007 2.162305 1.099500 18 H 5.243048 4.225895 2.793004 2.162304 1.099500 19 H 6.643290 5.250199 4.224062 2.791711 2.160433 20 H 6.643289 5.250196 4.224061 2.791708 2.160432 21 H 8.607521 7.312004 6.056297 4.746540 3.512905 22 H 7.809772 6.685827 5.288234 4.259283 2.828609 23 H 7.809781 6.685836 5.288244 4.259290 2.828617 6 7 8 9 10 6 C 0.000000 7 C 1.531634 0.000000 8 H 6.685828 7.809773 0.000000 9 H 6.685836 7.809781 1.767184 0.000000 10 H 7.312004 8.607520 1.768576 1.768577 0.000000 11 H 5.250199 6.643290 3.081383 2.528827 2.505339 12 H 5.250195 6.643288 2.528831 3.081383 2.505334 13 H 4.225895 5.243048 3.144568 2.605129 3.789749 14 H 4.225896 5.243050 2.605119 3.144573 3.789743 15 H 2.792982 4.221585 4.447351 4.783389 4.902212 16 H 2.792984 4.221584 4.783384 4.447357 4.902215 17 H 2.161143 2.783389 5.465050 5.173509 6.222343 18 H 2.161144 2.783392 5.173497 5.465053 6.222338 19 H 1.098520 2.162139 6.806275 7.030323 7.413174 20 H 1.098520 2.162140 7.030314 6.806283 7.413174 21 H 2.185246 1.094933 8.768709 8.768715 9.482740 22 H 2.181818 1.095998 7.976805 7.778599 8.768708 23 H 2.181819 1.095998 7.778601 7.976823 8.768715 11 12 13 14 15 11 H 0.000000 12 H 1.754173 0.000000 13 H 2.514423 3.066128 0.000000 14 H 3.066128 2.514424 1.755137 0.000000 15 H 3.109162 2.566685 3.068230 2.516616 0.000000 16 H 2.566687 3.109155 2.516617 3.068231 1.755236 17 H 4.416652 4.752434 2.568388 3.110811 3.068231 18 H 4.752434 4.416652 3.110804 2.568387 2.516617 19 H 5.424821 5.133372 4.752435 4.416651 2.566688 20 H 5.133372 5.424811 4.416653 4.752434 3.109155 21 H 7.413174 7.413173 6.222339 6.222343 4.902216 22 H 6.806274 7.030313 5.173496 5.465047 4.783383 23 H 7.030322 6.806282 5.465054 5.173508 4.447357 16 17 18 19 20 16 H 0.000000 17 H 2.516615 0.000000 18 H 3.068230 1.755137 0.000000 19 H 3.109163 3.066127 2.514423 0.000000 20 H 2.566686 2.514424 3.066128 1.754173 0.000000 21 H 4.902213 3.789742 3.789749 2.505340 2.505334 22 H 4.447351 2.605117 3.144566 3.081383 2.528832 23 H 4.783389 3.144573 2.605130 2.528826 3.081383 21 22 23 21 H 0.000000 22 H 1.768576 0.000000 23 H 1.768577 1.767184 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.843326 -0.352668 0.000002 2 6 0 -2.567301 0.494481 -0.000002 3 6 0 -1.283291 -0.344469 0.000000 4 6 0 0.000000 0.495223 0.000000 5 6 0 1.283291 -0.344469 0.000000 6 6 0 2.567301 0.494481 0.000003 7 6 0 3.843326 -0.352668 -0.000001 8 1 0 -3.889296 -0.999480 0.883593 9 1 0 -3.889305 -0.999477 -0.883591 10 1 0 -4.741370 0.273748 0.000007 11 1 0 -2.566687 1.155889 -0.877091 12 1 0 -2.566685 1.155896 0.877082 13 1 0 -1.284193 -1.006871 -0.877568 14 1 0 -1.284195 -1.006868 0.877569 15 1 0 0.000000 1.157433 0.877618 16 1 0 0.000000 1.157433 -0.877619 17 1 0 1.284196 -1.006867 -0.877570 18 1 0 1.284192 -1.006871 0.877567 19 1 0 2.566687 1.155889 0.877092 20 1 0 2.566686 1.155896 -0.877081 21 1 0 4.741370 0.273747 -0.000008 22 1 0 3.889295 -0.999481 -0.883592 23 1 0 3.889305 -0.999477 0.883592 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0620402 0.7192764 0.6992849 Leave Link 202 at Wed Oct 15 16:19:07 2008, MaxMem= 6291456 cpu: 0.0 (Enter C:\G03W\l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) There are 185 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 185 basis functions, 308 primitive gaussians, 185 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 306.4414899130 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Wed Oct 15 16:19:07 2008, MaxMem= 6291456 cpu: 0.0 (Enter C:\G03W\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= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 1453 NPtTot= 184382 NUsed= 190968 NTot= 190984 NSgBfM= 185 185 185 185. Leave Link 302 at Wed Oct 15 16:19:09 2008, MaxMem= 6291456 cpu: 2.0 (Enter C:\G03W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 15 16:19:09 2008, MaxMem= 6291456 cpu: 0.0 (Enter C:\G03W\l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -276.608514245640 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Wed Oct 15 16:19:12 2008, MaxMem= 6291456 cpu: 3.0 (Enter C:\G03W\l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 190967 words used for storage of precomputed grid. IEnd= 321346 IEndB= 321346 NGot= 6291456 MDV= 6021161 LenX= 6021161 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -276.010405648193 DIIS: error= 4.47D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -276.010405648193 IErMin= 1 ErrMin= 4.47D-02 ErrMax= 4.47D-02 EMaxC= 1.00D-01 BMatC= 3.63D-01 BMatP= 3.63D-01 IDIUse=3 WtCom= 5.53D-01 WtEn= 4.47D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.362 Goal= None Shift= 0.000 GapD= 0.362 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.52D-03 MaxDP=1.52D-01 OVMax= 2.16D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 3.68D-03 CP: 9.60D-01 E= -276.194080514711 Delta-E= -0.183674866518 Rises=F Damp=T DIIS: error= 7.86D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -276.194080514711 IErMin= 2 ErrMin= 7.86D-03 ErrMax= 7.86D-03 EMaxC= 1.00D-01 BMatC= 9.80D-03 BMatP= 3.63D-01 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.86D-02 Coeff-Com: 0.733D-01 0.927D+00 Coeff-En: 0.127D+00 0.873D+00 Coeff: 0.776D-01 0.922D+00 Gap= 0.396 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=2.67D-02 DE=-1.84D-01 OVMax= 1.18D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 9.63D-04 CP: 9.62D-01 8.52D-01 E= -276.420760897370 Delta-E= -0.226680382659 Rises=F Damp=F DIIS: error= 2.02D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -276.420760897370 IErMin= 3 ErrMin= 2.02D-03 ErrMax= 2.02D-03 EMaxC= 1.00D-01 BMatC= 6.17D-04 BMatP= 9.80D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: 0.144D-02 0.147D+00 0.852D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.142D-02 0.144D+00 0.855D+00 Gap= 0.391 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=4.16D-03 DE=-2.27D-01 OVMax= 7.71D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.78D-04 CP: 9.62D-01 8.69D-01 8.93D-01 E= -276.421213154546 Delta-E= -0.000452257176 Rises=F Damp=F DIIS: error= 9.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -276.421213154546 IErMin= 4 ErrMin= 9.26D-04 ErrMax= 9.26D-04 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 6.17D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.26D-03 Coeff-Com: -0.127D-02 0.234D-01 0.349D+00 0.628D+00 Coeff-En: 0.000D+00 0.000D+00 0.107D+00 0.893D+00 Coeff: -0.126D-02 0.232D-01 0.347D+00 0.631D+00 Gap= 0.392 Goal= None Shift= 0.000 RMSDP=7.88D-05 MaxDP=1.93D-03 DE=-4.52D-04 OVMax= 3.33D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.29D-05 CP: 9.62D-01 8.65D-01 9.22D-01 6.75D-01 E= -276.421365027255 Delta-E= -0.000151872708 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -276.421365027255 IErMin= 5 ErrMin= 3.23D-04 ErrMax= 3.23D-04 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 Coeff-Com: -0.311D-03-0.247D-02 0.852D-01 0.291D+00 0.626D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.310D-03-0.246D-02 0.850D-01 0.290D+00 0.627D+00 Gap= 0.392 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=6.16D-04 DE=-1.52D-04 OVMax= 8.40D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.01D-06 CP: 9.62D-01 8.65D-01 9.22D-01 7.10D-01 6.36D-01 E= -276.421380660457 Delta-E= -0.000015633202 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -276.421380660457 IErMin= 6 ErrMin= 2.29D-05 ErrMax= 2.29D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-04-0.114D-02 0.170D-01 0.678D-01 0.174D+00 0.743D+00 Coeff: 0.626D-04-0.114D-02 0.170D-01 0.678D-01 0.174D+00 0.743D+00 Gap= 0.392 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=4.85D-05 DE=-1.56D-05 OVMax= 8.22D-05 SCF Done: E(RB+HF-LYP) = -276.421380660 A.U. after 6 cycles Convg = 0.3143D-05 -V/T = 2.0104 S**2 = 0.0000 KE= 2.735774155799D+02 PE=-1.250660447237D+03 EE= 3.942201610832D+02 Leave Link 502 at Wed Oct 15 16:20:24 2008, MaxMem= 6291456 cpu: 72.0 (Enter C:\G03W\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17602 -10.17602 -10.17389 -10.17368 -10.17357 Alpha occ. eigenvalues -- -10.17011 -10.17011 -0.80225 -0.77303 -0.72664 Alpha occ. eigenvalues -- -0.66778 -0.60679 -0.57045 -0.56997 -0.47525 Alpha occ. eigenvalues -- -0.44930 -0.42697 -0.41948 -0.41131 -0.39533 Alpha occ. eigenvalues -- -0.36984 -0.36501 -0.35409 -0.33630 -0.33100 Alpha occ. eigenvalues -- -0.31869 -0.31845 -0.31531 -0.30006 Alpha virt. eigenvalues -- 0.09188 0.10147 0.12002 0.12234 0.13014 Alpha virt. eigenvalues -- 0.15316 0.15482 0.17006 0.17299 0.18734 Alpha virt. eigenvalues -- 0.18899 0.19461 0.19588 0.20192 0.20627 Alpha virt. eigenvalues -- 0.21038 0.22452 0.24165 0.24411 0.27695 Alpha virt. eigenvalues -- 0.29688 0.29708 0.48269 0.49007 0.50685 Alpha virt. eigenvalues -- 0.54662 0.54677 0.55074 0.56187 0.58860 Alpha virt. eigenvalues -- 0.59786 0.60915 0.63645 0.67118 0.67775 Alpha virt. eigenvalues -- 0.70115 0.72812 0.73209 0.76500 0.79247 Alpha virt. eigenvalues -- 0.80863 0.82942 0.83404 0.86100 0.86801 Alpha virt. eigenvalues -- 0.87883 0.89324 0.89387 0.91618 0.92193 Alpha virt. eigenvalues -- 0.93129 0.93416 0.93455 0.93949 0.96398 Alpha virt. eigenvalues -- 0.96475 0.96862 0.99600 1.00609 1.12783 Alpha virt. eigenvalues -- 1.25907 1.28085 1.29588 1.35629 1.36930 Alpha virt. eigenvalues -- 1.43858 1.45823 1.48671 1.55271 1.56586 Alpha virt. eigenvalues -- 1.65017 1.65404 1.68918 1.69223 1.71460 Alpha virt. eigenvalues -- 1.71515 1.74086 1.85030 1.85591 1.86453 Alpha virt. eigenvalues -- 1.88029 1.92093 1.92884 1.94279 1.97375 Alpha virt. eigenvalues -- 2.05500 2.05519 2.06779 2.06937 2.08213 Alpha virt. eigenvalues -- 2.09403 2.10197 2.11392 2.11956 2.15276 Alpha virt. eigenvalues -- 2.15438 2.18931 2.22961 2.24321 2.26634 Alpha virt. eigenvalues -- 2.29512 2.31100 2.31491 2.31994 2.32149 Alpha virt. eigenvalues -- 2.39640 2.42155 2.44036 2.44224 2.46356 Alpha virt. eigenvalues -- 2.47540 2.51178 2.54695 2.63542 2.67965 Alpha virt. eigenvalues -- 2.68126 2.68250 2.72168 2.73773 2.74829 Alpha virt. eigenvalues -- 2.79384 2.79744 2.82513 2.85486 2.87011 Alpha virt. eigenvalues -- 2.89588 2.90299 2.90306 2.90392 2.91281 Alpha virt. eigenvalues -- 2.92796 2.94161 2.95173 3.17728 3.19336 Alpha virt. eigenvalues -- 3.25301 3.28485 3.29532 3.30737 3.33885 Alpha virt. eigenvalues -- 3.35220 3.40638 3.43119 3.47670 3.48787 Alpha virt. eigenvalues -- 3.50900 3.56344 3.59022 3.59110 4.24514 Alpha virt. eigenvalues -- 4.33206 4.42192 4.50456 4.57805 4.66089 Alpha virt. eigenvalues -- 4.76561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921278 0.366493 -0.040823 0.003572 -0.000128 0.000001 2 C 0.366493 4.874302 0.378277 -0.033636 0.003420 -0.000119 3 C -0.040823 0.378277 4.897004 0.371612 -0.033511 0.003420 4 C 0.003572 -0.033636 0.371612 4.901694 0.371612 -0.033636 5 C -0.000128 0.003420 -0.033511 0.371612 4.897004 0.378277 6 C 0.000001 -0.000119 0.003420 -0.033636 0.378277 4.874302 7 C 0.000000 0.000001 -0.000128 0.003572 -0.040823 0.366493 8 H 0.386148 -0.034938 -0.004951 0.000052 0.000001 0.000000 9 H 0.386148 -0.034937 -0.004951 0.000052 0.000001 0.000000 10 H 0.378111 -0.026306 0.003990 -0.000142 0.000001 0.000000 11 H -0.038421 0.384903 -0.039987 -0.003956 0.000048 0.000002 12 H -0.038421 0.384903 -0.039987 -0.003956 0.000048 0.000002 13 H -0.003305 -0.040565 0.381299 -0.039248 -0.003918 0.000051 14 H -0.003305 -0.040565 0.381299 -0.039247 -0.003918 0.000051 15 H 0.000049 -0.003946 -0.039507 0.380929 -0.039508 -0.003946 16 H 0.000049 -0.003946 -0.039508 0.380929 -0.039507 -0.003946 17 H 0.000001 0.000051 -0.003918 -0.039247 0.381299 -0.040565 18 H 0.000001 0.000051 -0.003918 -0.039248 0.381299 -0.040565 19 H 0.000000 0.000002 0.000048 -0.003956 -0.039987 0.384903 20 H 0.000000 0.000002 0.000048 -0.003956 -0.039987 0.384903 21 H 0.000000 0.000000 0.000001 -0.000142 0.003990 -0.026306 22 H 0.000000 0.000000 0.000001 0.000052 -0.004951 -0.034938 23 H 0.000000 0.000000 0.000001 0.000052 -0.004951 -0.034937 7 8 9 10 11 12 1 C 0.000000 0.386148 0.386148 0.378111 -0.038421 -0.038421 2 C 0.000001 -0.034938 -0.034937 -0.026306 0.384903 0.384903 3 C -0.000128 -0.004951 -0.004951 0.003990 -0.039987 -0.039987 4 C 0.003572 0.000052 0.000052 -0.000142 -0.003956 -0.003956 5 C -0.040823 0.000001 0.000001 0.000001 0.000048 0.000048 6 C 0.366493 0.000000 0.000000 0.000000 0.000002 0.000002 7 C 4.921278 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.613499 -0.033829 -0.032298 0.005493 -0.005007 9 H 0.000000 -0.033829 0.613499 -0.032298 -0.005007 0.005493 10 H 0.000000 -0.032298 -0.032298 0.616400 -0.003077 -0.003077 11 H 0.000000 0.005493 -0.005007 -0.003077 0.645302 -0.040770 12 H 0.000000 -0.005007 0.005493 -0.003077 -0.040770 0.645302 13 H 0.000001 -0.000481 0.004955 -0.000020 -0.006107 0.006226 14 H 0.000001 0.004955 -0.000481 -0.000020 0.006226 -0.006107 15 H 0.000049 0.000001 0.000007 0.000002 -0.000551 0.005189 16 H 0.000049 0.000007 0.000001 0.000002 0.005189 -0.000551 17 H -0.003305 0.000000 -0.000001 0.000000 0.000004 0.000006 18 H -0.003305 -0.000001 0.000000 0.000000 0.000006 0.000004 19 H -0.038421 0.000000 0.000000 0.000000 0.000001 -0.000002 20 H -0.038421 0.000000 0.000000 0.000000 -0.000002 0.000001 21 H 0.378111 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.386148 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.386148 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.003305 -0.003305 0.000049 0.000049 0.000001 0.000001 2 C -0.040565 -0.040565 -0.003946 -0.003946 0.000051 0.000051 3 C 0.381299 0.381299 -0.039507 -0.039508 -0.003918 -0.003918 4 C -0.039248 -0.039247 0.380929 0.380929 -0.039247 -0.039248 5 C -0.003918 -0.003918 -0.039508 -0.039507 0.381299 0.381299 6 C 0.000051 0.000051 -0.003946 -0.003946 -0.040565 -0.040565 7 C 0.000001 0.000001 0.000049 0.000049 -0.003305 -0.003305 8 H -0.000481 0.004955 0.000001 0.000007 0.000000 -0.000001 9 H 0.004955 -0.000481 0.000007 0.000001 -0.000001 0.000000 10 H -0.000020 -0.000020 0.000002 0.000002 0.000000 0.000000 11 H -0.006107 0.006226 -0.000551 0.005189 0.000004 0.000006 12 H 0.006226 -0.006107 0.005189 -0.000551 0.000006 0.000004 13 H 0.651217 -0.041652 0.006178 -0.006014 0.005073 -0.000535 14 H -0.041652 0.651217 -0.006014 0.006178 -0.000535 0.005073 15 H 0.006178 -0.006014 0.650656 -0.041473 0.006178 -0.006014 16 H -0.006014 0.006178 -0.041473 0.650656 -0.006014 0.006178 17 H 0.005073 -0.000535 0.006178 -0.006014 0.651217 -0.041652 18 H -0.000535 0.005073 -0.006014 0.006178 -0.041652 0.651217 19 H 0.000006 0.000004 0.005189 -0.000551 0.006226 -0.006107 20 H 0.000004 0.000006 -0.000551 0.005189 -0.006107 0.006226 21 H 0.000000 0.000000 0.000002 0.000002 -0.000020 -0.000020 22 H -0.000001 0.000000 0.000007 0.000001 0.004955 -0.000481 23 H 0.000000 -0.000001 0.000001 0.000007 -0.000481 0.004955 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000002 0.000002 0.000000 0.000000 0.000000 3 C 0.000048 0.000048 0.000001 0.000001 0.000001 4 C -0.003956 -0.003956 -0.000142 0.000052 0.000052 5 C -0.039987 -0.039987 0.003990 -0.004951 -0.004951 6 C 0.384903 0.384903 -0.026306 -0.034938 -0.034937 7 C -0.038421 -0.038421 0.378111 0.386148 0.386148 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000001 -0.000002 0.000000 0.000000 0.000000 12 H -0.000002 0.000001 0.000000 0.000000 0.000000 13 H 0.000006 0.000004 0.000000 -0.000001 0.000000 14 H 0.000004 0.000006 0.000000 0.000000 -0.000001 15 H 0.005189 -0.000551 0.000002 0.000007 0.000001 16 H -0.000551 0.005189 0.000002 0.000001 0.000007 17 H 0.006226 -0.006107 -0.000020 0.004955 -0.000481 18 H -0.006107 0.006226 -0.000020 -0.000481 0.004955 19 H 0.645302 -0.040770 -0.003077 0.005493 -0.005007 20 H -0.040770 0.645302 -0.003077 -0.005007 0.005493 21 H -0.003077 -0.003077 0.616400 -0.032298 -0.032298 22 H 0.005493 -0.005007 -0.032298 0.613499 -0.033829 23 H -0.005007 0.005493 -0.032298 -0.033829 0.613498 Mulliken atomic charges: 1 1 C -0.317450 2 C -0.173446 3 C -0.165812 4 C -0.173757 5 C -0.165812 6 C -0.173446 7 C -0.317450 8 H 0.101350 9 H 0.101350 10 H 0.098734 11 H 0.090704 12 H 0.090704 13 H 0.086836 14 H 0.086836 15 H 0.087071 16 H 0.087071 17 H 0.086836 18 H 0.086836 19 H 0.090704 20 H 0.090704 21 H 0.098734 22 H 0.101350 23 H 0.101350 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016016 2 C 0.007963 3 C 0.007860 4 C 0.000385 5 C 0.007860 6 C 0.007963 7 C -0.016016 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1710.6585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0464 Z= 0.0000 Tot= 0.0464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9824 YY= -48.4316 ZZ= -47.3612 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7240 YY= -0.1732 ZZ= 0.8972 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1088 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.7270 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.4559 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2136.4332 YYYY= -168.2988 ZZZZ= -98.5064 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -380.5098 XXZZ= -366.4452 YYZZ= -40.4360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.064414899130D+02 E-N=-1.250662486207D+03 KE= 2.735774155799D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 15 16:20:25 2008, MaxMem= 6291456 cpu: 1.0 (Enter C:\G03W\l602.exe) Merz-Kollman atomic radii used. ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at -3.843326 -0.352668 0.000002 Atomic Center 2 is at -2.567301 0.494481 -0.000002 Atomic Center 3 is at -1.283291 -0.344469 0.000000 Atomic Center 4 is at 0.000000 0.495223 0.000000 Atomic Center 5 is at 1.283291 -0.344469 0.000000 Atomic Center 6 is at 2.567301 0.494481 0.000003 Atomic Center 7 is at 3.843326 -0.352668 -0.000001 Atomic Center 8 is at -3.889296 -0.999480 0.883593 Atomic Center 9 is at -3.889305 -0.999477 -0.883591 Atomic Center 10 is at -4.741370 0.273748 0.000007 Atomic Center 11 is at -2.566687 1.155889 -0.877091 Atomic Center 12 is at -2.566685 1.155896 0.877082 Atomic Center 13 is at -1.284193 -1.006871 -0.877568 Atomic Center 14 is at -1.284195 -1.006868 0.877569 Atomic Center 15 is at 0.000000 1.157433 0.877618 Atomic Center 16 is at 0.000000 1.157433 -0.877619 Atomic Center 17 is at 1.284196 -1.006867 -0.877570 Atomic Center 18 is at 1.284192 -1.006871 0.877567 Atomic Center 19 is at 2.566687 1.155889 0.877092 Atomic Center 20 is at 2.566686 1.155896 -0.877081 Atomic Center 21 is at 4.741370 0.273747 -0.000008 Atomic Center 22 is at 3.889295 -0.999481 -0.883592 Atomic Center 23 is at 3.889305 -0.999477 0.883592 1015 points will be used for fitting atomic charges Fitting point charges to eletrostatic potential Charges from ESP fit, RMS= 0.00144 RRMS= 0.85103: Charge= 0.00000 Dipole= -0.0020 0.0243 0.0000 Tot= 0.0243 1 1 C -0.291482 2 C 0.137305 3 C 0.046426 4 C -0.166790 5 C 0.047993 6 C 0.133384 7 C -0.305140 8 H 0.065727 9 H 0.065727 10 H 0.071756 11 H -0.017494 12 H -0.017494 13 H -0.003581 14 H -0.003580 15 H 0.029857 16 H 0.029857 17 H -0.003023 18 H -0.003023 19 H -0.015710 20 H -0.015711 21 H 0.076096 22 H 0.069450 23 H 0.069450 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.753932 2 Atom -14.747440 3 Atom -14.750635 4 Atom -14.750576 5 Atom -14.750635 6 Atom -14.747440 7 Atom -14.753932 8 Atom -1.137475 9 Atom -1.137475 10 Atom -1.136700 11 Atom -1.142966 12 Atom -1.142966 13 Atom -1.142817 14 Atom -1.142817 15 Atom -1.142747 16 Atom -1.142747 17 Atom -1.142817 18 Atom -1.142817 19 Atom -1.142966 20 Atom -1.142966 21 Atom -1.136700 22 Atom -1.137475 23 Atom -1.137475 ----------------------------------------------------------------- Leave Link 602 at Wed Oct 15 16:20:29 2008, MaxMem= 6291456 cpu: 1.0 (Enter C:\G03W\l9999.exe) Test job not archived. 1|1|UNPC-UNK|SP|RB3LYP|6-31G(d,p)|C7H16|PCUSER|15-Oct-2008|0||#P B3LYP /6-31G** POP=MK TEST||c7631yy.out opt sonucu||0,1|C,0,-3.6792539729,-0 .013348877,-1.1655232919|C,0,-2.2649063064,-0.6011295654,-1.1594775528 |C,0,-1.288378813,0.1794477355,-0.2708769017|C,0,0.1307803181,-0.40171 60385,-0.2583923172|C,0,1.1064412817,0.3794059766,0.6303447303|C,0,2.5 260754755,-0.2010977977,0.6434665217|C,0,3.4929858665,0.5855051411,1.5 335464154|H,0,-3.6771998916,1.0198645514,-1.5311430192|H,0,-4.10872760 19,-0.0043649728,-0.1572160395|H,0,-4.3517702647,-0.5914481941,-1.8077 088515|H,0,-2.3038382034,-1.6459485567,-0.8224552599|H,0,-1.8754912737 ,-0.6292674505,-2.1862738488|H,0,-1.6784385731,0.2080832009,0.75670989 36|H,0,-1.2498609064,1.2253261266,-0.6078577635|H,0,0.5199606774,-0.43 02374709,-1.2862351124|H,0,0.0913574564,-1.4475397027,0.0784078061|H,0 ,0.7180664228,0.408178439,1.6585657458|H,0,1.1466414172,1.425426014,0. 2940007381|H,0,2.9143419388,-0.2293229924,-0.3837622446|H,0,2.48599917 12,-1.2460151433,0.9800494121|H,0,4.4963547903,0.1473296756,1.52204328 37|H,0,3.1493053593,0.6016566226,2.5741399391|H,0,3.5808363845,1.62588 04053,1.2002096982||Version=x86-Win32-G03RevB.04|State=1-A|HF=-276.421 3807|RMSD=3.143e-006|Dipole=0.0048187,-0.0148012,-0.0095208|PG=C01 [X( C7H16)]||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 15 16:20:29 2008.