Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2423257.cx1/Gau-1398.inp -scrdir=/tmp/pbs.2423257.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 1399. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 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 03, Revision E.01, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 20-Mar-2009 ****************************************** %chk=/work/alasoro/20march/aurelie_irc_ts1_dftuccpvdz_tschk5 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- #p irc=(reverse,stepsize=5,maxpoints=60,calcall) geom=check guess=read ub3lyp/cc-pvdz nosymm ---------------------------------------------------------------------- 1/10=4,14=-1,18=40,22=2,26=3,29=120002,38=1,39=5,42=60/1,15; 2/15=1,29=3,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1,7=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/10=4,14=-1,22=2,39=5,42=60/15(3); 2/15=1,29=3/2; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; 2/15=1,29=3/2; 3/5=16,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=2,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 7/10=1,25=1,30=1/1,2,3,16; 1/10=4,14=-1,22=2,39=5,42=60/15(-8); 2/15=1,29=3/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; Leave Link 1 at Fri Mar 20 14:31:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ----------------------- IRC ts1 checked article ----------------------- Redundant internal coordinates taken from checkpoint file: /work/alasoro/20march/aurelie_irc_ts1_dftuccpvdz_tschk5.chk Charge = 0 Multiplicity = 1 C,0,0.0045378619,0.0004524265,0.0027801432 C,0,0.0043909739,0.0003169719,1.4924289062 C,0,1.3315025722,0.0006706334,-0.6741379003 H,0,-0.5939986444,-0.8673685605,-0.3639635746 H,0,-0.5941839507,0.8681942989,-0.3638466168 H,0,0.9357455305,0.0010288119,2.0638610308 H,0,-0.9406704995,-0.0002915094,2.0393440593 H,0,1.3893472826,0.0012322046,-1.7645100935 H,0,2.2636936619,0.0000400648,-0.1040712389 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 IAtWgt= 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -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 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri Mar 20 14:31:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Number of steps in this run= 0 maximum allowed number of steps= 100. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Fri Mar 20 14:31:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004538 0.000452 0.002780 2 2 C 0 0.004391 0.000317 1.492429 3 3 C 0 1.331503 0.000671 -0.674138 4 4 H 0 -0.593999 -0.867369 -0.363964 5 5 H 0 -0.594184 0.868194 -0.363847 6 6 H 0 0.935746 0.001029 2.063861 7 7 H 0 -0.940670 -0.000292 2.039344 8 8 H 0 1.389347 0.001232 -1.764510 9 9 H 0 2.263694 0.000040 -0.104071 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004538 0.000452 0.002780 2 6 0 0.004391 0.000317 1.492429 3 6 0 1.331503 0.000671 -0.674138 4 1 0 -0.593999 -0.867369 -0.363964 5 1 0 -0.594184 0.868194 -0.363847 6 1 0 0.935746 0.001029 2.063861 7 1 0 -0.940670 -0.000292 2.039344 8 1 0 1.389347 0.001232 -1.764510 9 1 0 2.263694 0.000040 -0.104071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489649 0.000000 3 C 1.489649 2.540716 0.000000 4 H 1.116181 2.134746 2.134773 0.000000 5 H 1.116181 2.134774 2.134747 1.735563 0.000000 6 H 2.261681 1.092683 2.766453 2.998093 2.997737 7 H 2.245220 1.091906 3.539174 2.578351 2.578691 8 H 2.245220 3.539175 1.091906 2.578693 2.578348 9 H 2.261681 2.766453 1.092683 2.997724 2.998106 6 7 8 9 6 H 0.000000 7 H 1.876577 0.000000 8 H 3.855150 4.460750 0.000000 9 H 2.542317 3.855150 1.876577 0.000000 Interatomic angles: C2-C1-C3=117.0329 C2-C1-H4=109.1745 C3-C1-H4=109.1766 C2-H4-C3= 73.037 C2-C1-H5=109.1767 C3-C1-H5=109.1746 C2-H5-C3= 73.037 H4-C1-H5=102.0565 C2-H4-H5= 66.0157 C3-H5-H4= 66.0156 C1-C2-H6=121.5255 C3-C1-H6= 92.7136 C3-C2-H6= 90.042 H4-C1-H6=121.3599 H4-C2-H6=133.9444 H4-C3-H6= 74.1702 H5-C1-H6=121.3315 H5-C2-H6=133.9052 H5-C3-H6= 74.1597 H4-H5-H6= 73.1855 C1-C2-H7=120.064 C3-C1-H7=141.9242 C3-C2-H7=151.5475 H4-C1-H7= 94.1305 H4-C2-H7=101.1122 C3-H4-H7= 96.89 H5-C1-H7= 94.1507 H5-C2-H7=101.1326 C3-H5-H7= 96.8806 H5-H4-H7= 70.3442 C1-H7-H6= 65.8517 H6-C2-H7=118.4105 C3-H6-H7= 97.4761 H4-H7-H6= 82.9908 H5-H7-H6= 82.9685 C2-C1-H8=141.9242 C1-C3-H8=120.064 C2-C3-H8=151.5475 H4-C1-H8= 94.1508 C2-H4-H8= 96.8805 H4-C3-H8=101.1328 H5-C1-H8= 94.1304 C2-H5-H8= 96.8901 H5-C3-H8=101.112 H4-H5-H8= 70.3444 H6-C1-H8=117.6048 H6-C3-H8=174.8119 H6-H4-H8= 87.1232 H6-H5-H8= 87.137 H7-C1-H8=166.8155 H7-H4-H8=119.7613 H7-H5-H8=119.7615 C2-C1-H9= 92.7136 C1-C3-H9=121.5255 C2-C3-H9= 90.042 H4-C1-H9=121.3304 H4-C2-H9= 74.1594 H4-C3-H9=133.904 H5-C1-H9=121.3609 H5-C2-H9= 74.1705 H5-C3-H9=133.9456 H5-H4-H9= 73.1864 H6-C1-H9= 68.3942 C2-H6-H9= 89.958 C3-H9-H6= 89.958 H4-H9-H6= 64.9192 H5-H6-H9= 64.9193 H7-C1-H9=117.6048 H7-C2-H9=174.8119 H7-H4-H9= 87.1372 H7-H5-H9= 87.1229 H7-H6-H9=120.7406 C1-H8-H9= 65.8516 C2-H9-H8= 97.4761 H8-C3-H9=118.4105 H4-H8-H9= 82.968 H5-H8-H9= 82.9913 H6-H9-H8=120.7406 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3351223 9.4404655 7.9361402 Leave Link 202 at Fri Mar 20 14:31:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0633841700 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 20 14:31:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 20 14:31:48 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 14:31:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/20march/aurelie_irc_ts1_dftuccpvdz_tschk5.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9848 Leave Link 401 at Fri Mar 20 14:31:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -117.803152176373 DIIS: error= 2.72D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803152176373 IErMin= 1 ErrMin= 2.72D-06 ErrMax= 2.72D-06 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.48D-05 OVMax= 1.77D-05 Cycle 2 Pass 1 IDiag 1: E= -117.803152177104 Delta-E= -0.000000000730 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803152177104 IErMin= 2 ErrMin= 3.73D-07 ErrMax= 3.73D-07 EMaxC= 1.00D-01 BMatC= 4.40D-11 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-01 0.103D+01 Coeff: -0.280D-01 0.103D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.83D-06 DE=-7.30D-10 OVMax= 3.54D-06 Cycle 3 Pass 1 IDiag 1: E= -117.803152177116 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803152177116 IErMin= 3 ErrMin= 3.09D-07 ErrMax= 3.09D-07 EMaxC= 1.00D-01 BMatC= 3.34D-11 BMatP= 4.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-01 0.489D+00 0.552D+00 Coeff: -0.409D-01 0.489D+00 0.552D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=1.72D-06 DE=-1.19D-11 OVMax= 1.39D-06 Cycle 4 Pass 1 IDiag 1: E= -117.803152177125 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.63D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803152177125 IErMin= 4 ErrMin= 4.63D-08 ErrMax= 4.63D-08 EMaxC= 1.00D-01 BMatC= 8.04D-13 BMatP= 3.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-02 0.535D-02 0.113D+00 0.886D+00 Coeff: -0.441D-02 0.535D-02 0.113D+00 0.886D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.27D-09 MaxDP=1.86D-07 DE=-9.69D-12 OVMax= 4.66D-07 SCF Done: E(UB+HF-LYP) = -117.803152177 A.U. after 4 cycles Convg = 0.9273D-08 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168073207673D+02 PE=-4.102573126770D+02 EE= 1.065834555625D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0524 Leave Link 502 at Fri Mar 20 14:32:01 2009, MaxMem= 157286400 cpu: 8.5 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 20 14:32:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 20 14:32:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 20 14:32:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 20 14:33:09 2009, MaxMem= 157286400 cpu: 63.2 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 9 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 173 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 14:34:06 2009, MaxMem= 157286400 cpu: 55.1 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20009 -10.19055 -10.17669 -0.77968 -0.65044 Alpha occ. eigenvalues -- -0.56789 -0.45168 -0.41866 -0.41653 -0.36365 Alpha occ. eigenvalues -- -0.35670 -0.20172 Alpha virt. eigenvalues -- -0.04616 0.07164 0.09406 0.10994 0.13093 Alpha virt. eigenvalues -- 0.13953 0.16017 0.22536 0.29869 0.40567 Alpha virt. eigenvalues -- 0.42850 0.48339 0.48541 0.50861 0.53805 Alpha virt. eigenvalues -- 0.56138 0.56958 0.63842 0.64470 0.66269 Alpha virt. eigenvalues -- 0.66299 0.68097 0.70097 0.85720 0.86794 Alpha virt. eigenvalues -- 0.91227 0.94655 0.97162 1.01729 1.27261 Alpha virt. eigenvalues -- 1.30751 1.35639 1.38650 1.41151 1.45189 Alpha virt. eigenvalues -- 1.46492 1.48950 1.57914 1.58122 1.65090 Alpha virt. eigenvalues -- 1.66501 1.69486 1.72504 1.77619 1.79080 Alpha virt. eigenvalues -- 1.86835 1.87213 1.97280 2.02794 2.05729 Alpha virt. eigenvalues -- 2.16143 2.17281 2.21212 2.24012 2.38280 Alpha virt. eigenvalues -- 2.49653 2.51201 2.57236 2.57989 2.82052 Beta occ. eigenvalues -- -10.20009 -10.19054 -10.17669 -0.77968 -0.65044 Beta occ. eigenvalues -- -0.56789 -0.45168 -0.41866 -0.41653 -0.36365 Beta occ. eigenvalues -- -0.35671 -0.20171 Beta virt. eigenvalues -- -0.04616 0.07164 0.09406 0.10994 0.13093 Beta virt. eigenvalues -- 0.13953 0.16017 0.22536 0.29869 0.40567 Beta virt. eigenvalues -- 0.42850 0.48339 0.48542 0.50862 0.53806 Beta virt. eigenvalues -- 0.56138 0.56958 0.63842 0.64470 0.66269 Beta virt. eigenvalues -- 0.66299 0.68097 0.70097 0.85720 0.86794 Beta virt. eigenvalues -- 0.91227 0.94655 0.97162 1.01729 1.27261 Beta virt. eigenvalues -- 1.30751 1.35639 1.38650 1.41151 1.45189 Beta virt. eigenvalues -- 1.46492 1.48950 1.57915 1.58122 1.65090 Beta virt. eigenvalues -- 1.66501 1.69486 1.72504 1.77619 1.79080 Beta virt. eigenvalues -- 1.86835 1.87213 1.97280 2.02794 2.05728 Beta virt. eigenvalues -- 2.16143 2.17281 2.21212 2.24012 2.38280 Beta virt. eigenvalues -- 2.49653 2.51201 2.57236 2.57989 2.82052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.504842 0.444172 0.444175 0.367109 0.367109 -0.034011 2 C 0.444172 4.977492 -0.052571 -0.034665 -0.034699 0.396253 3 C 0.444175 -0.052571 4.977419 -0.034694 -0.034659 -0.009978 4 H 0.367109 -0.034665 -0.034694 0.699499 -0.039426 0.005119 5 H 0.367109 -0.034699 -0.034659 -0.039426 0.699499 0.005107 6 H -0.034011 0.396253 -0.009978 0.005119 0.005107 0.651408 7 H -0.012112 0.375494 0.005443 -0.003461 -0.003446 -0.044656 8 H -0.012120 0.005443 0.375490 -0.003445 -0.003460 0.000371 9 H -0.034008 -0.009978 0.396254 0.005107 0.005119 0.004579 7 8 9 1 C -0.012112 -0.012120 -0.034008 2 C 0.375494 0.005443 -0.009978 3 C 0.005443 0.375490 0.396254 4 H -0.003461 -0.003445 0.005107 5 H -0.003446 -0.003460 0.005119 6 H -0.044656 0.000371 0.004579 7 H 0.662936 -0.000408 0.000371 8 H -0.000408 0.662958 -0.044662 9 H 0.000371 -0.044662 0.651435 Mulliken atomic charges: 1 1 C -0.035157 2 C -0.066940 3 C -0.066878 4 H 0.038858 5 H 0.038857 6 H 0.025807 7 H 0.019839 8 H 0.019831 9 H 0.025784 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042558 2 C -0.021294 3 C -0.021264 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000005 -0.039574 0.039571 -0.000001 0.000001 -0.000223 2 C -0.039574 1.122334 0.000000 -0.025769 -0.025820 0.006518 3 C 0.039571 0.000000 -1.122332 0.025820 0.025768 0.000662 4 H -0.000001 -0.025769 0.025820 -0.000108 -0.000001 -0.000134 5 H 0.000001 -0.025820 0.025768 -0.000001 0.000111 -0.000131 6 H -0.000223 0.006518 0.000662 -0.000134 -0.000131 -0.050366 7 H -0.002063 0.008513 -0.000178 0.000069 0.000071 0.003376 8 H 0.002062 0.000178 -0.008513 -0.000071 -0.000069 -0.000035 9 H 0.000223 -0.000662 -0.006518 0.000131 0.000134 0.000000 7 8 9 1 C -0.002063 0.002062 0.000223 2 C 0.008513 0.000178 -0.000662 3 C -0.000178 -0.008513 -0.006518 4 H 0.000069 -0.000071 0.000131 5 H 0.000071 -0.000069 0.000134 6 H 0.003376 -0.000035 0.000000 7 H -0.049061 0.000000 0.000035 8 H 0.000000 0.049060 -0.003376 9 H 0.000035 -0.003376 0.050368 Mulliken atomic spin densities: 1 1 C 0.000002 2 C 1.045717 3 C -1.045720 4 H -0.000063 5 H 0.000065 6 H -0.040334 7 H -0.039238 8 H 0.039237 9 H 0.040335 Sum of Mulliken spin densities= 0.00000 APT atomic charges: 1 1 C 0.058627 2 C -0.024797 3 C -0.024788 4 H -0.030596 5 H -0.030595 6 H 0.018766 7 H 0.007319 8 H 0.007324 9 H 0.018739 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002564 2 C 0.001289 3 C 0.001275 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 222.7032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3311 Y= 0.0000 Z= -0.2028 Tot= 0.3883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6687 YY= -21.7391 ZZ= -20.0734 XY= 0.0002 XZ= 0.3969 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8250 YY= -1.2454 ZZ= 0.4203 XY= 0.0002 XZ= 0.3969 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.1890 YYY= -0.0314 ZZZ= -17.7977 XYY= -10.7476 XXY= -0.0111 XXZ= -3.4733 XZZ= -8.5375 YZZ= -0.0077 YYZ= -6.5834 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.7017 YYYY= -30.4450 ZZZZ= -157.9808 XXXY= -0.0228 XXXZ= 21.6242 YYYX= -0.0233 YYYZ= 0.0016 ZZZX= 17.8656 ZZZY= -0.0010 XXYY= -27.5694 XXZZ= -44.1293 YYZZ= -35.4778 XXYZ= 0.0002 YYXZ= 7.7532 ZZXY= -0.0002 N-N= 6.906338416998D+01 E-N=-4.102573104299D+02 KE= 1.168073207673D+02 Exact polarizability: 36.213 0.003 21.852 -2.609 -0.004 38.875 Approx polarizability: 46.285 0.004 30.287 -0.787 -0.005 47.088 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00062 0.00022 0.00021 2 C(13) 0.12413 69.77378 24.89702 23.27403 3 C(13) -0.12413 -69.77468 -24.89734 -23.27433 4 H(1) -0.00003 -0.06436 -0.02297 -0.02147 5 H(1) 0.00003 0.06547 0.02336 0.02184 6 H(1) -0.01311 -29.29131 -10.45187 -9.77053 7 H(1) -0.01261 -28.17295 -10.05281 -9.39749 8 H(1) 0.01261 28.17212 10.05251 9.39721 9 H(1) 0.01311 29.29080 10.45168 9.77036 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.023989 0.000000 0.023989 2 Atom -0.534180 1.085077 -0.550897 3 Atom 0.541188 -1.085097 0.543909 4 Atom -0.019752 -0.000002 0.019754 5 Atom -0.019758 0.000002 0.019756 6 Atom 0.040787 0.003329 -0.044116 7 Atom 0.039749 0.000161 -0.039910 8 Atom 0.070685 -0.000161 -0.070524 9 Atom -0.027767 -0.003329 0.031095 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000020 0.012234 -0.000010 2 Atom -0.001127 0.007744 0.000047 3 Atom -0.000353 -0.011314 -0.000962 4 Atom -0.004286 0.010078 0.006990 5 Atom 0.004278 0.010072 -0.006992 6 Atom 0.000028 0.067152 0.000050 7 Atom 0.000021 -0.058331 -0.000038 8 Atom -0.000019 0.002010 0.000033 9 Atom 0.000053 -0.073794 -0.000002 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0269 -3.614 -1.289 -1.205 0.9723 0.0006 -0.2336 1 C(13) Bbb 0.0000 0.000 0.000 0.000 -0.0005 1.0000 0.0007 Bcc 0.0269 3.614 1.289 1.205 0.2336 -0.0005 0.9723 Baa -0.5539 -74.333 -26.524 -24.795 -0.3650 -0.0003 0.9310 2 C(13) Bbb -0.5311 -71.275 -25.433 -23.775 0.9310 0.0006 0.3650 Bcc 1.0851 145.607 51.956 48.569 -0.0007 1.0000 0.0000 Baa -1.0851 -145.610 -51.957 -48.570 0.0002 1.0000 0.0006 3 C(13) Bbb 0.5312 71.276 25.433 23.775 0.7481 -0.0006 0.6635 Bcc 0.5539 74.334 26.524 24.795 -0.6635 -0.0003 0.7481 Baa -0.0236 -12.615 -4.501 -4.208 0.9349 0.2454 -0.2566 4 H(1) Bbb 0.0000 0.001 0.000 0.000 -0.2958 0.9379 -0.1810 Bcc 0.0236 12.614 4.501 4.208 0.1963 0.2451 0.9494 Baa -0.0236 -12.614 -4.501 -4.208 0.9350 -0.2450 -0.2565 5 H(1) Bbb 0.0000 -0.001 0.000 0.000 0.2955 0.9380 0.1813 Bcc 0.0236 12.615 4.501 4.208 0.1961 -0.2453 0.9494 Baa -0.0811 -43.276 -15.442 -14.435 -0.4825 -0.0004 0.8759 6 H(1) Bbb 0.0033 1.776 0.634 0.593 -0.0007 1.0000 0.0000 Bcc 0.0778 41.500 14.808 13.843 0.8759 0.0007 0.4825 Baa -0.0707 -37.729 -13.463 -12.585 0.4670 0.0003 0.8843 7 H(1) Bbb 0.0002 0.086 0.031 0.029 -0.0006 1.0000 0.0000 Bcc 0.0706 37.643 13.432 12.556 0.8843 0.0005 -0.4670 Baa -0.0706 -37.644 -13.432 -12.557 -0.0142 -0.0005 0.9999 8 H(1) Bbb -0.0002 -0.086 -0.031 -0.029 0.0003 1.0000 0.0005 Bcc 0.0707 37.729 13.463 12.585 0.9999 -0.0003 0.0142 Baa -0.0778 -41.501 -14.809 -13.843 0.8278 -0.0006 0.5610 9 H(1) Bbb -0.0033 -1.776 -0.634 -0.592 0.0003 1.0000 0.0006 Bcc 0.0811 43.277 15.442 14.436 -0.5610 -0.0004 0.8278 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 20 14:34:07 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 20 14:34:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 20 14:34:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Mar 20 14:35:02 2009, MaxMem= 157286400 cpu: 51.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30268036D-01-1.52826454D-05-7.97885371D-02 Polarizability= 3.62126643D+01 3.28160485D-03 2.18524562D+01 -2.60944880D+00-4.26750628D-03 3.88745954D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045342 -0.000000109 -0.000000908 2 6 -0.000015885 0.000000364 -0.000036616 3 6 -0.000016999 -0.000000392 0.000000874 4 1 -0.000006791 -0.000005714 0.000002656 5 1 -0.000007201 0.000005762 0.000003447 6 1 -0.000001114 0.000000701 0.000029064 7 1 -0.000005057 -0.000000401 -0.000000944 8 1 -0.000003265 0.000000415 -0.000001331 9 1 0.000010968 -0.000000625 0.000003760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045342 RMS 0.000013802 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000045( 1) 0.000000( 10) -0.000001( 19) 2 C -0.000016( 2) 0.000000( 11) -0.000037( 20) 3 C -0.000017( 3) 0.000000( 12) 0.000001( 21) 4 H -0.000007( 4) -0.000006( 13) 0.000003( 22) 5 H -0.000007( 5) 0.000006( 14) 0.000003( 23) 6 H -0.000001( 6) 0.000001( 15) 0.000029( 24) 7 H -0.000005( 7) 0.000000( 16) -0.000001( 25) 8 H -0.000003( 8) 0.000000( 17) -0.000001( 26) 9 H 0.000011( 9) -0.000001( 18) 0.000004( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000045342 RMS 0.000013802 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480123D+00 2 0.577108D-05 0.420510D+00 3 -0.765398D-02 -0.101710D-04 0.488058D+00 4 -0.779538D-01 -0.238386D-04 -0.123882D-02 0.631053D+00 5 -0.348034D-04 -0.382957D-01 0.148588D-04 0.413681D-03 0.437111D-01 6 0.707255D-02 0.106455D-04 -0.237467D+00 0.202756D-02 -0.978075D-05 7 -0.202104D+00 -0.822170D-05 0.703763D-01 -0.425250D-02 0.257860D-05 8 -0.744246D-05 -0.383108D-01 0.407594D-04 -0.128062D-04 0.174753D-02 9 0.621728D-01 0.287992D-04 -0.113192D+00 0.339079D-01 0.143365D-04 10 -0.995792D-01 -0.102104D+00 -0.370265D-01 0.122167D-03 -0.753028D-03 11 -0.975521D-01 -0.175961D+00 -0.598795D-01 0.145176D-02 0.286450D-02 12 -0.370705D-01 -0.626544D-01 -0.618730D-01 -0.170471D-01 -0.189633D-01 13 -0.996251D-01 0.102123D+00 -0.370090D-01 0.123729D-03 0.748985D-03 14 0.975869D-01 -0.175936D+00 0.598366D-01 -0.145299D-02 0.286539D-02 15 -0.370842D-01 0.626370D-01 -0.618554D-01 -0.170405D-01 0.189581D-01 16 0.341671D-02 -0.266919D-05 0.471198D-02 -0.268544D+00 -0.197239D-03 17 0.797956D-05 0.573536D-02 0.560517D-05 -0.205851D-03 -0.558052D-02 18 -0.212040D-01 -0.203400D-04 -0.754029D-02 -0.128051D+00 -0.964548D-04 19 0.363959D-02 0.380562D-05 -0.528320D-02 -0.276606D+00 -0.177105D-03 20 0.000000D+00 -0.172712D-02 -0.366828D-05 -0.172412D-03 -0.778136D-02 21 0.266888D-01 0.126715D-04 -0.677438D-02 0.123561D+00 0.813837D-04 22 0.407008D-02 -0.112379D-04 0.265003D-01 -0.550130D-02 -0.256581D-05 23 0.383476D-05 -0.171069D-02 0.116300D-05 0.000000D+00 0.935137D-03 24 -0.550562D-02 0.151668D-05 -0.716687D-02 0.283083D-02 0.142062D-05 25 -0.119868D-01 0.178345D-04 -0.133771D-01 0.155881D-02 0.000000D+00 26 -0.964435D-05 0.569534D-02 -0.558365D-05 0.258916D-05 -0.466046D-03 27 0.125841D-01 -0.572285D-05 0.781074D-02 0.104975D-02 0.000000D+00 6 7 8 9 10 6 0.547788D+00 7 0.372225D-02 0.566351D+00 8 0.302189D-05 -0.139111D-03 0.436516D-01 9 -0.234622D-01 0.350046D-01 -0.347798D-03 0.612013D+00 10 -0.335548D-02 -0.224983D-01 -0.172153D-01 -0.553436D-02 0.116525D+00 11 -0.189941D-02 -0.106536D-02 0.286319D-02 0.215331D-02 0.107712D+00 12 -0.179718D-01 0.819101D-02 0.795811D-02 0.464936D-02 0.420433D-01 13 -0.336004D-02 -0.225003D-01 0.172163D-01 -0.554468D-02 0.713138D-02 14 0.191319D-02 0.104938D-02 0.286467D-02 -0.214659D-02 0.117320D-01 15 -0.179745D-01 0.819529D-02 -0.795509D-02 0.465087D-02 0.277553D-02 16 -0.130098D+00 0.145062D-02 0.000000D+00 0.105733D-02 0.587289D-04 17 -0.100846D-03 -0.198236D-05 -0.451231D-03 -0.154945D-05 -0.160456D-03 18 -0.129605D+00 -0.242632D-02 0.000000D+00 0.225253D-02 -0.735352D-03 19 0.126423D+00 0.463942D-03 0.000000D+00 -0.211792D-03 0.375162D-03 20 0.816312D-04 0.000000D+00 0.935968D-03 0.000000D+00 0.474397D-03 21 -0.124008D+00 -0.298722D-02 0.232707D-05 -0.541943D-02 -0.270980D-03 22 0.550523D-04 -0.541982D-01 0.488719D-05 0.101202D-01 0.727368D-03 23 0.000000D+00 0.264657D-05 -0.777298D-02 0.174425D-03 0.842479D-03 24 0.544875D-03 0.130251D-01 0.179880D-03 -0.346228D+00 0.298609D-03 25 -0.248676D-02 -0.262712D+00 0.152777D-03 -0.130972D+00 -0.286193D-02 26 0.102174D-05 0.160785D-03 -0.552797D-02 0.125096D-03 -0.528029D-03 27 0.215560D-02 -0.133101D+00 0.118671D-03 -0.135265D+00 0.180522D-02 11 12 13 14 15 11 0.198781D+00 12 0.660855D-01 0.737090D-01 13 -0.117243D-01 0.277234D-02 0.116575D+00 14 -0.268384D-01 0.718562D-02 -0.107738D+00 0.198753D+00 15 -0.719049D-02 0.430415D-02 0.420409D-01 -0.660581D-01 0.736882D-01 16 0.812108D-03 0.317129D-03 0.576802D-04 -0.809295D-03 0.316218D-03 17 -0.150650D-02 -0.510331D-03 0.160144D-03 -0.150897D-02 0.509949D-03 18 0.460040D-03 -0.342182D-02 -0.734896D-03 -0.458983D-03 -0.341579D-02 19 0.329273D-04 0.475272D-03 0.374230D-03 -0.332143D-04 0.475661D-03 20 0.649943D-03 0.710039D-03 -0.471781D-03 0.649414D-03 -0.710256D-03 21 -0.503330D-03 0.737696D-03 -0.271530D-03 0.503463D-03 0.735262D-03 22 -0.444659D-03 -0.442754D-03 0.729588D-03 0.444749D-03 -0.442743D-03 23 0.645583D-03 0.102497D-03 -0.843395D-03 0.645928D-03 -0.105168D-03 24 0.263869D-03 0.356355D-03 0.297664D-03 -0.263511D-03 0.357582D-03 25 0.777327D-03 0.761299D-03 -0.286660D-02 -0.779934D-03 0.763865D-03 26 -0.149817D-02 0.862799D-04 0.528731D-03 -0.149573D-02 -0.858909D-04 27 0.510071D-03 -0.489907D-03 0.180924D-02 -0.511670D-03 -0.490439D-03 16 17 18 19 20 16 0.276151D+00 17 0.207852D-03 0.130358D-02 18 0.138215D+00 0.106913D-03 0.132679D+00 19 -0.130100D-01 -0.903504D-05 0.132624D-01 0.284067D+00 20 -0.120878D-04 0.219661D-02 0.954649D-05 0.183195D-03 0.432965D-02 21 -0.138251D-01 -0.917508D-05 0.872485D-02 -0.134865D+00 -0.869975D-04 22 0.152310D-03 0.000000D+00 0.333619D-03 0.277747D-03 0.000000D+00 23 0.000000D+00 -0.314194D-03 0.000000D+00 0.000000D+00 0.106187D-02 24 0.167745D-04 0.000000D+00 0.308980D-03 -0.156682D-03 0.000000D+00 25 0.267251D-03 0.000000D+00 0.134076D-02 0.418753D-03 0.000000D+00 26 0.000000D+00 0.125861D-03 0.000000D+00 0.000000D+00 -0.314974D-03 27 -0.710868D-03 0.000000D+00 0.173305D-04 -0.119548D-03 0.000000D+00 21 22 23 24 25 21 0.126507D+00 22 0.177343D-02 0.497329D-01 23 0.000000D+00 -0.306517D-05 0.433271D-02 24 -0.546820D-03 -0.153936D-01 -0.186846D-03 0.360669D+00 25 0.196434D-03 0.400950D-02 -0.265734D-05 0.458689D-02 0.274173D+00 26 0.000000D+00 0.113133D-04 0.217663D-02 0.350050D-05 -0.165479D-03 27 0.442434D-04 -0.225035D-01 0.133003D-04 -0.829574D-02 0.139187D+00 26 27 26 0.130506D-02 27 -0.123132D-03 0.134513D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480123D+00 2 -0.779538D-01 0.631053D+00 3 -0.202104D+00 -0.425250D-02 0.566351D+00 4 -0.995792D-01 0.122167D-03 -0.224983D-01 0.116525D+00 5 -0.996251D-01 0.123729D-03 -0.225003D-01 0.713138D-02 0.116575D+00 6 0.341671D-02 -0.268544D+00 0.145062D-02 0.587289D-04 0.576802D-04 7 0.363959D-02 -0.276606D+00 0.463942D-03 0.375162D-03 0.374230D-03 8 0.407008D-02 -0.550130D-02 -0.541982D-01 0.727368D-03 0.729588D-03 9 -0.119868D-01 0.155881D-02 -0.262712D+00 -0.286193D-02 -0.286660D-02 10 0.577108D-05 -0.238386D-04 -0.822170D-05 -0.102104D+00 0.102123D+00 11 -0.348034D-04 0.413681D-03 0.257860D-05 -0.753028D-03 0.748985D-03 12 -0.744246D-05 -0.128062D-04 -0.139111D-03 -0.172153D-01 0.172163D-01 13 -0.975521D-01 0.145176D-02 -0.106536D-02 0.107712D+00 -0.117243D-01 14 0.975869D-01 -0.145299D-02 0.104938D-02 0.117320D-01 -0.107738D+00 15 0.797956D-05 -0.205851D-03 -0.198236D-05 -0.160456D-03 0.160144D-03 16 0.000000D+00 -0.172412D-03 0.000000D+00 0.474397D-03 -0.471781D-03 17 0.383476D-05 0.000000D+00 0.264657D-05 0.842479D-03 -0.843395D-03 18 -0.964435D-05 0.258916D-05 0.160785D-03 -0.528029D-03 0.528731D-03 19 -0.765398D-02 -0.123882D-02 0.703763D-01 -0.370265D-01 -0.370090D-01 20 0.707255D-02 0.202756D-02 0.372225D-02 -0.335548D-02 -0.336004D-02 21 0.621728D-01 0.339079D-01 0.350046D-01 -0.553436D-02 -0.554468D-02 22 -0.370705D-01 -0.170471D-01 0.819101D-02 0.420433D-01 0.277234D-02 23 -0.370842D-01 -0.170405D-01 0.819529D-02 0.277553D-02 0.420409D-01 24 -0.212040D-01 -0.128051D+00 -0.242632D-02 -0.735352D-03 -0.734896D-03 25 0.266888D-01 0.123561D+00 -0.298722D-02 -0.270980D-03 -0.271530D-03 26 -0.550562D-02 0.283083D-02 0.130251D-01 0.298609D-03 0.297664D-03 27 0.125841D-01 0.104975D-02 -0.133101D+00 0.180522D-02 0.180924D-02 6 7 8 9 10 6 0.276151D+00 7 -0.130100D-01 0.284067D+00 8 0.152310D-03 0.277747D-03 0.497329D-01 9 0.267251D-03 0.418753D-03 0.400950D-02 0.274173D+00 10 -0.266919D-05 0.380562D-05 -0.112379D-04 0.178345D-04 0.420510D+00 11 -0.197239D-03 -0.177105D-03 -0.256581D-05 0.000000D+00 -0.382957D-01 12 0.000000D+00 0.000000D+00 0.488719D-05 0.152777D-03 -0.383108D-01 13 0.812108D-03 0.329273D-04 -0.444659D-03 0.777327D-03 -0.175961D+00 14 -0.809295D-03 -0.332143D-04 0.444749D-03 -0.779934D-03 -0.175936D+00 15 0.207852D-03 -0.903504D-05 0.000000D+00 0.000000D+00 0.573536D-02 16 -0.120878D-04 0.183195D-03 0.000000D+00 0.000000D+00 -0.172712D-02 17 0.000000D+00 0.000000D+00 -0.306517D-05 -0.265734D-05 -0.171069D-02 18 0.000000D+00 0.000000D+00 0.113133D-04 -0.165479D-03 0.569534D-02 19 0.471198D-02 -0.528320D-02 0.265003D-01 -0.133771D-01 -0.101710D-04 20 -0.130098D+00 0.126423D+00 0.550523D-04 -0.248676D-02 0.106455D-04 21 0.105733D-02 -0.211792D-03 0.101202D-01 -0.130972D+00 0.287992D-04 22 0.317129D-03 0.475272D-03 -0.442754D-03 0.761299D-03 -0.626544D-01 23 0.316218D-03 0.475661D-03 -0.442743D-03 0.763865D-03 0.626370D-01 24 0.138215D+00 0.132624D-01 0.333619D-03 0.134076D-02 -0.203400D-04 25 -0.138251D-01 -0.134865D+00 0.177343D-02 0.196434D-03 0.126715D-04 26 0.167745D-04 -0.156682D-03 -0.153936D-01 0.458689D-02 0.151668D-05 27 -0.710868D-03 -0.119548D-03 -0.225035D-01 0.139187D+00 -0.572285D-05 11 12 13 14 15 11 0.437111D-01 12 0.174753D-02 0.436516D-01 13 0.286450D-02 0.286319D-02 0.198781D+00 14 0.286539D-02 0.286467D-02 -0.268384D-01 0.198753D+00 15 -0.558052D-02 -0.451231D-03 -0.150650D-02 -0.150897D-02 0.130358D-02 16 -0.778136D-02 0.935968D-03 0.649943D-03 0.649414D-03 0.219661D-02 17 0.935137D-03 -0.777298D-02 0.645583D-03 0.645928D-03 -0.314194D-03 18 -0.466046D-03 -0.552797D-02 -0.149817D-02 -0.149573D-02 0.125861D-03 19 0.148588D-04 0.407594D-04 -0.598795D-01 0.598366D-01 0.560517D-05 20 -0.978075D-05 0.302189D-05 -0.189941D-02 0.191319D-02 -0.100846D-03 21 0.143365D-04 -0.347798D-03 0.215331D-02 -0.214659D-02 -0.154945D-05 22 -0.189633D-01 0.795811D-02 0.660855D-01 0.718562D-02 -0.510331D-03 23 0.189581D-01 -0.795509D-02 -0.719049D-02 -0.660581D-01 0.509949D-03 24 -0.964548D-04 0.000000D+00 0.460040D-03 -0.458983D-03 0.106913D-03 25 0.813837D-04 0.232707D-05 -0.503330D-03 0.503463D-03 -0.917508D-05 26 0.142062D-05 0.179880D-03 0.263869D-03 -0.263511D-03 0.000000D+00 27 0.000000D+00 0.118671D-03 0.510071D-03 -0.511670D-03 0.000000D+00 16 17 18 19 20 16 0.432965D-02 17 0.106187D-02 0.433271D-02 18 -0.314974D-03 0.217663D-02 0.130506D-02 19 -0.366828D-05 0.116300D-05 -0.558365D-05 0.488058D+00 20 0.816312D-04 0.000000D+00 0.102174D-05 -0.237467D+00 0.547788D+00 21 0.000000D+00 0.174425D-03 0.125096D-03 -0.113192D+00 -0.234622D-01 22 0.710039D-03 0.102497D-03 0.862799D-04 -0.618730D-01 -0.179718D-01 23 -0.710256D-03 -0.105168D-03 -0.858909D-04 -0.618554D-01 -0.179745D-01 24 0.954649D-05 0.000000D+00 0.000000D+00 -0.754029D-02 -0.129605D+00 25 -0.869975D-04 0.000000D+00 0.000000D+00 -0.677438D-02 -0.124008D+00 26 0.000000D+00 -0.186846D-03 0.350050D-05 -0.716687D-02 0.544875D-03 27 0.000000D+00 0.133003D-04 -0.123132D-03 0.781074D-02 0.215560D-02 21 22 23 24 25 21 0.612013D+00 22 0.464936D-02 0.737090D-01 23 0.465087D-02 0.430415D-02 0.736882D-01 24 0.225253D-02 -0.342182D-02 -0.341579D-02 0.132679D+00 25 -0.541943D-02 0.737696D-03 0.735262D-03 0.872485D-02 0.126507D+00 26 -0.346228D+00 0.356355D-03 0.357582D-03 0.308980D-03 -0.546820D-03 27 -0.135265D+00 -0.489907D-03 -0.490439D-03 0.173305D-04 0.442434D-04 26 27 26 0.360669D+00 27 -0.829574D-02 0.134513D+00 Leave Link 716 at Fri Mar 20 14:35:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0045 D2E/DX2 = 0.4801 ! ! Y1 0.0005 D2E/DX2 = 0.4205 ! ! Z1 0.0028 D2E/DX2 = 0.4881 ! ! X2 0.0044 D2E/DX2 = 0.6311 ! ! Y2 0.0003 D2E/DX2 = 0.0437 ! ! Z2 1.4924 D2E/DX2 = 0.5478 ! ! X3 1.3315 D2E/DX2 = 0.5664 ! ! Y3 0.0007 D2E/DX2 = 0.0437 ! ! Z3 -0.6741 D2E/DX2 = 0.612 ! ! X4 -0.594 D2E/DX2 = 0.1165 ! ! Y4 -0.8674 D2E/DX2 = 0.1988 ! ! Z4 -0.364 D2E/DX2 = 0.0737 ! ! X5 -0.5942 D2E/DX2 = 0.1166 ! ! Y5 0.8682 D2E/DX2 = 0.1988 ! ! Z5 -0.3638 D2E/DX2 = 0.0737 ! ! X6 0.9357 D2E/DX2 = 0.2762 ! ! Y6 0.001 D2E/DX2 = 0.0013 ! ! Z6 2.0639 D2E/DX2 = 0.1327 ! ! X7 -0.9407 D2E/DX2 = 0.2841 ! ! Y7 -0.0003 D2E/DX2 = 0.0043 ! ! Z7 2.0393 D2E/DX2 = 0.1265 ! ! X8 1.3893 D2E/DX2 = 0.0497 ! ! Y8 0.0012 D2E/DX2 = 0.0043 ! ! Z8 -1.7645 D2E/DX2 = 0.3607 ! ! X9 2.2637 D2E/DX2 = 0.2742 ! ! Y9 0.0 D2E/DX2 = 0.0013 ! ! Z9 -0.1041 D2E/DX2 = 0.1345 ! ------------------------------------------------------------------------ Initial trust radius is 3.000D-01. Number of steps in this run= 37 maximum allowed number of steps= 100. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Fri Mar 20 14:35:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004539 0.000482 0.002780 2 2 C 0 0.004389 0.000130 1.492429 3 3 C 0 1.331503 0.000839 -0.674138 4 4 H 0 -0.593747 -0.867324 -0.364419 5 5 H 0 -0.594435 0.868238 -0.363392 6 6 H 0 0.935755 -0.014908 2.063863 7 7 H 0 -0.940680 0.009904 2.039343 8 8 H 0 1.389345 -0.008784 -1.764516 9 9 H 0 2.263699 0.015571 -0.104063 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004539 0.000482 0.002780 2 6 0 0.004389 0.000130 1.492429 3 6 0 1.331503 0.000839 -0.674138 4 1 0 -0.593747 -0.867324 -0.364419 5 1 0 -0.594435 0.868238 -0.363392 6 1 0 0.935755 -0.014908 2.063863 7 1 0 -0.940680 0.009904 2.039343 8 1 0 1.389345 -0.008784 -1.764516 9 1 0 2.263699 0.015571 -0.104063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489649 0.000000 3 C 1.489649 2.540717 0.000000 4 H 1.116185 2.134977 2.134530 0.000000 5 H 1.116177 2.134543 2.134990 1.735562 0.000000 6 H 2.261739 1.092797 2.766499 2.993750 3.002165 7 H 2.245242 1.091955 3.539191 2.582239 2.574832 8 H 2.245242 3.539191 1.091953 2.574882 2.582189 9 H 2.261735 2.766496 1.092791 3.002047 2.993864 6 7 8 9 6 H 0.000000 7 H 1.876759 0.000000 8 H 3.855161 4.460796 0.000000 9 H 2.542492 3.855160 1.876751 0.000000 Interatomic angles: C2-C1-C3=117.0331 C2-C1-H4=109.1923 C3-C1-H4=109.1575 C2-H4-C3= 73.0373 C2-C1-H5=109.1589 C3-C1-H5=109.1937 C2-H5-C3= 73.0368 H4-C1-H5=102.0564 C2-H5-H4= 66.0279 C3-H4-H5= 66.0287 C1-C2-H6=121.5221 C3-C1-H6= 92.7135 C3-C2-H6= 90.042 H4-C1-H6=121.0101 H4-C2-H6=133.4698 H4-C3-H6= 74.0413 H5-C1-H6=121.681 H5-C2-H6=134.3728 H5-C3-H6= 74.2893 H5-H4-H6= 73.4406 C1-C2-H7=120.0623 C3-C1-H7=141.9237 C3-C2-H7=151.5427 H4-C1-H7= 94.3593 H4-C2-H7=101.3482 C3-H4-H7= 96.7814 H5-C1-H7= 93.9216 H5-C2-H7=100.8953 C3-H5-H7= 96.9898 H4-H5-H7= 70.5642 C1-H7-H6= 65.8505 H6-C2-H7=118.4148 C3-H6-H7= 97.4707 H4-H7-H6= 82.7234 H5-H7-H6= 83.2319 C2-C1-H8=141.9237 C1-C3-H8=120.0625 C2-C3-H8=151.5429 H4-C1-H8= 93.9244 C2-H4-H8= 96.9886 H4-C3-H8=100.8993 H5-C1-H8= 94.3565 C2-H5-H8= 96.7825 H5-C3-H8=101.3443 H5-H4-H8= 70.5611 H6-C1-H8=117.6021 H6-C3-H8=174.746 H6-H4-H8= 87.285 H6-H5-H8= 86.9741 H7-C1-H8=166.816 H7-H4-H8=119.7603 H7-H5-H8=119.7642 C2-C1-H9= 92.7135 C1-C3-H9=121.5222 C2-C3-H9= 90.0419 H4-C1-H9=121.6713 H4-C2-H9= 74.2859 H4-C3-H9=134.3623 H5-C1-H9=121.0198 H5-C2-H9= 74.0446 H5-C3-H9=133.4805 H4-H5-H9= 73.4333 H6-C1-H9= 68.3976 C2-H6-H9= 89.9488 C3-H9-H6= 89.949 H4-H6-H9= 65.0792 H5-H9-H6= 65.0803 H7-C1-H9=117.6021 H7-C2-H9=174.7456 H7-H4-H9= 86.9757 H7-H5-H9= 87.2834 H7-H6-H9=120.7245 C1-H8-H9= 65.8505 C2-H9-H8= 97.471 H8-C3-H9=118.4146 H4-H8-H9= 83.2264 H5-H8-H9= 82.729 H6-H9-H8=120.7249 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3331549 9.4403412 7.9361283 Leave Link 202 at Fri Mar 20 14:35:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0623116252 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 20 14:35:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 20 14:35:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 14:35:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9848 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -117.832712427815 Leave Link 401 at Fri Mar 20 14:35:12 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803057352899 DIIS: error= 5.75D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803057352899 IErMin= 1 ErrMin= 5.75D-04 ErrMax= 5.75D-04 EMaxC= 1.00D-01 BMatC= 9.29D-05 BMatP= 9.29D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.75D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=3.40D-03 OVMax= 3.96D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803117032535 Delta-E= -0.000059679637 Rises=F Damp=F DIIS: error= 8.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803117032535 IErMin= 2 ErrMin= 8.81D-05 ErrMax= 8.81D-05 EMaxC= 1.00D-01 BMatC= 2.86D-06 BMatP= 9.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D+00 0.113D+01 Coeff: -0.129D+00 0.113D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=5.43D-04 DE=-5.97D-05 OVMax= 9.85D-04 Cycle 3 Pass 0 IDiag 1: E= -117.803120404400 Delta-E= -0.000003371864 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803120404400 IErMin= 3 ErrMin= 2.84D-05 ErrMax= 2.84D-05 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 2.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-01-0.342D+00 0.132D+01 Coeff: 0.193D-01-0.342D+00 0.132D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=2.07D-04 DE=-3.37D-06 OVMax= 2.81D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803120598588 Delta-E= -0.000000194189 Rises=F Damp=F DIIS: error= 7.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803120598588 IErMin= 4 ErrMin= 7.31D-06 ErrMax= 7.31D-06 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.783D-02-0.112D+00 0.349D+00 0.755D+00 Coeff: 0.783D-02-0.112D+00 0.349D+00 0.755D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=2.64D-05 DE=-1.94D-07 OVMax= 2.97D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803152728211 Delta-E= -0.000032129622 Rises=F Damp=F DIIS: error= 7.81D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803152728211 IErMin= 1 ErrMin= 7.81D-06 ErrMax= 7.81D-06 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=2.64D-05 DE=-3.21D-05 OVMax= 4.73D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803152733626 Delta-E= -0.000000005415 Rises=F Damp=F DIIS: error= 4.67D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803152733626 IErMin= 2 ErrMin= 4.67D-06 ErrMax= 4.67D-06 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D+00 0.721D+00 Coeff: 0.279D+00 0.721D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=1.74D-05 DE=-5.42D-09 OVMax= 1.52D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803152734710 Delta-E= -0.000000001084 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803152734710 IErMin= 3 ErrMin= 2.44D-06 ErrMax= 2.44D-06 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 5.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-01 0.328D+00 0.700D+00 Coeff: -0.285D-01 0.328D+00 0.700D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=5.85D-06 DE=-1.08D-09 OVMax= 6.81D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803152735096 Delta-E= -0.000000000386 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803152735096 IErMin= 4 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 4.90D-12 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.733D-02 0.491D-01 0.128D+00 0.830D+00 Coeff: -0.733D-02 0.491D-01 0.128D+00 0.830D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=4.41D-07 DE=-3.86D-10 OVMax= 8.08D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803152735098 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.92D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803152735098 IErMin= 5 ErrMin= 6.92D-08 ErrMax= 6.92D-08 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 4.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-04-0.142D-01-0.201D-01 0.262D+00 0.772D+00 Coeff: 0.385D-04-0.142D-01-0.201D-01 0.262D+00 0.772D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.98D-07 DE=-2.16D-12 OVMax= 2.64D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803152735098 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.97D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -117.803152735098 IErMin= 6 ErrMin= 3.97D-08 ErrMax= 3.97D-08 EMaxC= 1.00D-01 BMatC= 2.61D-13 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-02-0.159D-01-0.335D-01-0.347D-01 0.342D+00 0.741D+00 Coeff: 0.145D-02-0.159D-01-0.335D-01-0.347D-01 0.342D+00 0.741D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=1.03D-07 DE= 0.00D+00 OVMax= 1.55D-07 SCF Done: E(UB+HF-LYP) = -117.803152735 A.U. after 10 cycles Convg = 0.4691D-08 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168069077606D+02 PE=-4.102548838850D+02 EE= 1.065825117641D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0524 Leave Link 502 at Fri Mar 20 14:35:29 2009, MaxMem= 157286400 cpu: 15.5 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 20 14:35:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 20 14:35:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 20 14:35:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 20 14:36:37 2009, MaxMem= 157286400 cpu: 63.2 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 9 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.61D-15 Conv= 1.00D-12. Inverted reduced A of dimension 173 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 14:37:33 2009, MaxMem= 157286400 cpu: 55.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 20 14:37:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 20 14:37:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Mar 20 14:38:29 2009, MaxMem= 157286400 cpu: 51.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30317248D-01-4.96438068D-05-7.98192967D-02 Polarizability= 3.62152737D+01-2.95658286D-02 2.18547561D+01 -2.60946503D+00 4.63210501D-02 3.88772283D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040842 0.000000194 -0.000003734 2 6 0.000021818 -0.000002498 0.000011226 3 6 0.000039577 0.000002389 0.000012167 4 1 -0.000005781 -0.000006339 0.000002697 5 1 -0.000006627 0.000006448 0.000004385 6 1 -0.000071143 -0.000013390 -0.000006242 7 1 0.000028388 0.000008926 -0.000012037 8 1 0.000001773 -0.000008855 0.000032026 9 1 -0.000048846 0.000013125 -0.000040489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071143 RMS 0.000024199 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000041( 1) 0.000000( 10) -0.000004( 19) 2 C 0.000022( 2) -0.000002( 11) 0.000011( 20) 3 C 0.000040( 3) 0.000002( 12) 0.000012( 21) 4 H -0.000006( 4) -0.000006( 13) 0.000003( 22) 5 H -0.000007( 5) 0.000006( 14) 0.000004( 23) 6 H -0.000071( 6) -0.000013( 15) -0.000006( 24) 7 H 0.000028( 7) 0.000009( 16) -0.000012( 25) 8 H 0.000002( 8) -0.000009( 17) 0.000032( 26) 9 H -0.000049( 9) 0.000013( 18) -0.000040( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000071143 RMS 0.000024199 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480117D+00 2 -0.261812D-04 0.420524D+00 3 -0.765261D-02 -0.147504D-04 0.488052D+00 4 -0.779432D-01 0.453877D-03 -0.123604D-02 0.630723D+00 5 0.674430D-03 -0.383013D-01 0.125782D-03 -0.775351D-02 0.438623D-01 6 0.706944D-02 0.232474D-03 -0.237466D+00 0.193946D-02 -0.978432D-03 7 -0.202101D+00 -0.409469D-03 0.703767D-01 -0.425170D-02 -0.869074D-04 8 -0.405400D-03 -0.383163D-01 -0.525865D-03 0.190220D-03 0.174752D-02 9 0.621790D-01 -0.280884D-03 -0.113184D+00 0.339051D-01 -0.168133D-03 10 -0.995396D-01 -0.102015D+00 -0.368747D-01 0.139771D-03 -0.708709D-03 11 -0.976438D-01 -0.175951D+00 -0.597166D-01 0.149183D-02 0.291881D-02 12 -0.372664D-01 -0.627913D-01 -0.619111D-01 -0.169094D-01 -0.189076D-01 13 -0.996640D-01 0.102208D+00 -0.371607D-01 0.105467D-03 0.793599D-03 14 0.974906D-01 -0.175948D+00 0.599966D-01 -0.141195D-02 0.280800D-02 15 -0.368881D-01 0.624973D-01 -0.618169D-01 -0.171765D-01 0.190180D-01 16 0.341224D-02 0.449205D-04 0.470848D-02 -0.268326D+00 0.407438D-02 17 -0.136288D-03 0.573305D-02 -0.871712D-04 0.427137D-02 -0.568134D-02 18 -0.212014D-01 0.441044D-03 -0.753980D-02 -0.127908D+00 0.213996D-02 19 0.363789D-02 -0.603291D-04 -0.528276D-02 -0.276506D+00 0.294595D-02 20 -0.322878D-04 -0.172552D-02 0.787462D-04 0.283421D-02 -0.782290D-02 21 0.266867D-01 -0.198676D-03 -0.677480D-02 0.123504D+00 -0.121368D-02 22 0.406877D-02 0.200753D-03 0.264980D-01 -0.550033D-02 0.392273D-04 23 -0.531415D-04 -0.170917D-02 0.640584D-04 -0.221999D-04 0.934501D-03 24 -0.550536D-02 -0.369524D-04 -0.716764D-02 0.283130D-02 -0.226891D-04 25 -0.119875D-01 -0.396484D-03 -0.133764D-01 0.155856D-02 0.215457D-04 26 0.132135D-03 0.569349D-02 0.791821D-04 -0.538493D-04 -0.465561D-03 27 0.125788D-01 0.151724D-03 0.780779D-02 0.104992D-02 0.683716D-05 6 7 8 9 10 6 0.547702D+00 7 0.372387D-02 0.566152D+00 8 -0.179295D-05 0.428813D-02 0.437972D-01 9 -0.234610D-01 0.348624D-01 0.634436D-02 0.611816D+00 10 -0.340692D-02 -0.224714D-01 -0.172868D-01 -0.569118D-02 0.116496D+00 11 -0.202704D-02 -0.971345D-03 0.280757D-02 0.205913D-02 0.107674D+00 12 -0.180557D-01 0.821897D-02 0.794417D-02 0.468674D-02 0.420585D-01 13 -0.330852D-02 -0.225262D-01 0.171486D-01 -0.538689D-02 0.713145D-02 14 0.178642D-02 0.114461D-02 0.291740D-02 -0.224022D-02 0.117327D-01 15 -0.178900D-01 0.816659D-02 -0.797054D-02 0.461247D-02 0.278455D-02 16 -0.129957D+00 0.145045D-02 -0.185338D-04 0.105759D-02 0.445063D-04 17 0.223978D-02 0.548619D-04 -0.450767D-03 0.305137D-04 -0.149985D-03 18 -0.129545D+00 -0.242602D-02 -0.153162D-04 0.225218D-02 -0.731465D-03 19 0.126371D+00 0.464145D-03 0.265646D-05 -0.210897D-03 0.362652D-03 20 -0.120477D-02 0.194973D-04 0.935326D-03 0.142007D-04 0.443686D-03 21 -0.123985D+00 -0.298685D-02 -0.453857D-04 -0.541891D-02 -0.275060D-03 22 0.550294D-04 -0.542035D-01 -0.250440D-03 0.101163D-01 0.751141D-03 23 -0.123991D-04 -0.209435D-03 -0.781299D-02 -0.301513D-02 0.852369D-03 24 0.544627D-03 0.130269D-01 -0.311524D-02 -0.346103D+00 0.289178D-03 25 -0.248657D-02 -0.262512D+00 -0.366846D-02 -0.130832D+00 -0.291445D-02 26 -0.342426D-04 -0.382995D-02 -0.562497D-02 -0.274384D-02 -0.542123D-03 27 0.215522D-02 -0.132963D+00 -0.261441D-02 -0.135201D+00 0.184716D-02 11 12 13 14 15 11 0.198769D+00 12 0.661435D-01 0.737393D-01 13 -0.117235D-01 0.276434D-02 0.116604D+00 14 -0.268370D-01 0.718255D-02 -0.107775D+00 0.198766D+00 15 -0.719357D-02 0.430370D-02 0.420240D-01 -0.659993D-01 0.736591D-01 16 0.781642D-03 0.308804D-03 0.721673D-04 -0.839000D-03 0.323619D-03 17 -0.153250D-02 -0.498111D-03 0.170169D-03 -0.148030D-02 0.520345D-03 18 0.448156D-03 -0.334903D-02 -0.738124D-03 -0.470303D-03 -0.348786D-02 19 0.348852D-04 0.477960D-03 0.386087D-03 -0.314610D-04 0.472778D-03 20 0.644779D-03 0.713376D-03 -0.502210D-03 0.654147D-03 -0.706158D-03 21 -0.505091D-03 0.710088D-03 -0.267213D-03 0.501515D-03 0.762097D-03 22 -0.444179D-03 -0.444109D-03 0.705166D-03 0.445006D-03 -0.441140D-03 23 0.650048D-03 0.131470D-03 -0.832775D-03 0.641009D-03 -0.762869D-04 24 0.261347D-03 0.370536D-03 0.306827D-03 -0.266099D-03 0.342805D-03 25 0.800703D-03 0.791424D-03 -0.281377D-02 -0.755695D-03 0.734206D-03 26 -0.147017D-02 0.820233D-04 0.513028D-03 -0.152131D-02 -0.897802D-04 27 0.530233D-03 -0.494466D-03 0.176626D-02 -0.491182D-03 -0.485466D-03 16 17 18 19 20 16 0.275929D+00 17 -0.430536D-02 0.141090D-02 18 0.138074D+00 -0.236894D-02 0.132621D+00 19 -0.130015D-01 0.127503D-03 0.132571D-01 0.283960D+00 20 0.268255D-03 0.218978D-02 -0.196163D-03 -0.302921D-02 0.437724D-02 21 -0.138214D-01 0.153436D-03 0.872266D-02 -0.134810D+00 0.129222D-02 22 0.152357D-03 -0.972965D-05 0.333534D-03 0.277587D-03 -0.890413D-05 23 -0.789729D-05 -0.313967D-03 -0.406552D-05 0.126929D-05 0.106191D-02 24 0.167887D-04 -0.530949D-05 0.308839D-03 -0.156545D-03 0.349619D-05 25 0.267085D-03 -0.225412D-04 0.134014D-02 0.418609D-03 0.696691D-05 26 0.159545D-05 0.125134D-03 0.256261D-04 0.873935D-05 -0.314753D-03 27 -0.710444D-03 0.154596D-04 0.172366D-04 -0.119433D-03 0.505099D-05 21 22 23 24 25 21 0.126486D+00 22 0.177328D-02 0.497398D-01 23 0.939407D-05 0.219241D-03 0.437804D-02 24 -0.546968D-03 -0.153953D-01 0.322348D-02 0.360540D+00 25 0.196451D-03 0.400894D-02 0.525688D-04 0.458624D-02 0.273975D+00 26 0.626643D-05 -0.190975D-03 0.217062D-02 -0.420354D-04 0.396140D-02 27 0.442821D-04 -0.224956D-01 -0.320515D-03 -0.828918D-02 0.139046D+00 26 27 26 0.140752D-02 27 0.271680D-02 0.134446D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480117D+00 2 -0.779432D-01 0.630723D+00 3 -0.202101D+00 -0.425170D-02 0.566152D+00 4 -0.995396D-01 0.139771D-03 -0.224714D-01 0.116496D+00 5 -0.996640D-01 0.105467D-03 -0.225262D-01 0.713145D-02 0.116604D+00 6 0.341224D-02 -0.268326D+00 0.145045D-02 0.445063D-04 0.721673D-04 7 0.363789D-02 -0.276506D+00 0.464145D-03 0.362652D-03 0.386087D-03 8 0.406877D-02 -0.550033D-02 -0.542035D-01 0.751141D-03 0.705166D-03 9 -0.119875D-01 0.155856D-02 -0.262512D+00 -0.291445D-02 -0.281377D-02 10 -0.261812D-04 0.453877D-03 -0.409469D-03 -0.102015D+00 0.102208D+00 11 0.674430D-03 -0.775351D-02 -0.869074D-04 -0.708709D-03 0.793599D-03 12 -0.405400D-03 0.190220D-03 0.428813D-02 -0.172868D-01 0.171486D-01 13 -0.976438D-01 0.149183D-02 -0.971345D-03 0.107674D+00 -0.117235D-01 14 0.974906D-01 -0.141195D-02 0.114461D-02 0.117327D-01 -0.107775D+00 15 -0.136288D-03 0.427137D-02 0.548619D-04 -0.149985D-03 0.170169D-03 16 -0.322878D-04 0.283421D-02 0.194973D-04 0.443686D-03 -0.502210D-03 17 -0.531415D-04 -0.221999D-04 -0.209435D-03 0.852369D-03 -0.832775D-03 18 0.132135D-03 -0.538493D-04 -0.382995D-02 -0.542123D-03 0.513028D-03 19 -0.765261D-02 -0.123604D-02 0.703767D-01 -0.368747D-01 -0.371607D-01 20 0.706944D-02 0.193946D-02 0.372387D-02 -0.340692D-02 -0.330852D-02 21 0.621790D-01 0.339051D-01 0.348624D-01 -0.569118D-02 -0.538689D-02 22 -0.372664D-01 -0.169094D-01 0.821897D-02 0.420585D-01 0.276434D-02 23 -0.368881D-01 -0.171765D-01 0.816659D-02 0.278455D-02 0.420240D-01 24 -0.212014D-01 -0.127908D+00 -0.242602D-02 -0.731465D-03 -0.738124D-03 25 0.266867D-01 0.123504D+00 -0.298685D-02 -0.275060D-03 -0.267213D-03 26 -0.550536D-02 0.283130D-02 0.130269D-01 0.289178D-03 0.306827D-03 27 0.125788D-01 0.104992D-02 -0.132963D+00 0.184716D-02 0.176626D-02 6 7 8 9 10 6 0.275929D+00 7 -0.130015D-01 0.283960D+00 8 0.152357D-03 0.277587D-03 0.497398D-01 9 0.267085D-03 0.418609D-03 0.400894D-02 0.273975D+00 10 0.449205D-04 -0.603291D-04 0.200753D-03 -0.396484D-03 0.420524D+00 11 0.407438D-02 0.294595D-02 0.392273D-04 0.215457D-04 -0.383013D-01 12 -0.185338D-04 0.265646D-05 -0.250440D-03 -0.366846D-02 -0.383163D-01 13 0.781642D-03 0.348852D-04 -0.444179D-03 0.800703D-03 -0.175951D+00 14 -0.839000D-03 -0.314610D-04 0.445006D-03 -0.755695D-03 -0.175948D+00 15 -0.430536D-02 0.127503D-03 -0.972965D-05 -0.225412D-04 0.573305D-02 16 0.268255D-03 -0.302921D-02 -0.890413D-05 0.696691D-05 -0.172552D-02 17 -0.789729D-05 0.126929D-05 0.219241D-03 0.525688D-04 -0.170917D-02 18 0.159545D-05 0.873935D-05 -0.190975D-03 0.396140D-02 0.569349D-02 19 0.470848D-02 -0.528276D-02 0.264980D-01 -0.133764D-01 -0.147504D-04 20 -0.129957D+00 0.126371D+00 0.550294D-04 -0.248657D-02 0.232474D-03 21 0.105759D-02 -0.210897D-03 0.101163D-01 -0.130832D+00 -0.280884D-03 22 0.308804D-03 0.477960D-03 -0.444109D-03 0.791424D-03 -0.627913D-01 23 0.323619D-03 0.472778D-03 -0.441140D-03 0.734206D-03 0.624973D-01 24 0.138074D+00 0.132571D-01 0.333534D-03 0.134014D-02 0.441044D-03 25 -0.138214D-01 -0.134810D+00 0.177328D-02 0.196451D-03 -0.198676D-03 26 0.167887D-04 -0.156545D-03 -0.153953D-01 0.458624D-02 -0.369524D-04 27 -0.710444D-03 -0.119433D-03 -0.224956D-01 0.139046D+00 0.151724D-03 11 12 13 14 15 11 0.438623D-01 12 0.174752D-02 0.437972D-01 13 0.291881D-02 0.280757D-02 0.198769D+00 14 0.280800D-02 0.291740D-02 -0.268370D-01 0.198766D+00 15 -0.568134D-02 -0.450767D-03 -0.153250D-02 -0.148030D-02 0.141090D-02 16 -0.782290D-02 0.935326D-03 0.644779D-03 0.654147D-03 0.218978D-02 17 0.934501D-03 -0.781299D-02 0.650048D-03 0.641009D-03 -0.313967D-03 18 -0.465561D-03 -0.562497D-02 -0.147017D-02 -0.152131D-02 0.125134D-03 19 0.125782D-03 -0.525865D-03 -0.597166D-01 0.599966D-01 -0.871712D-04 20 -0.978432D-03 -0.179295D-05 -0.202704D-02 0.178642D-02 0.223978D-02 21 -0.168133D-03 0.634436D-02 0.205913D-02 -0.224022D-02 0.305137D-04 22 -0.189076D-01 0.794417D-02 0.661435D-01 0.718255D-02 -0.498111D-03 23 0.190180D-01 -0.797054D-02 -0.719357D-02 -0.659993D-01 0.520345D-03 24 0.213996D-02 -0.153162D-04 0.448156D-03 -0.470303D-03 -0.236894D-02 25 -0.121368D-02 -0.453857D-04 -0.505091D-03 0.501515D-03 0.153436D-03 26 -0.226891D-04 -0.311524D-02 0.261347D-03 -0.266099D-03 -0.530949D-05 27 0.683716D-05 -0.261441D-02 0.530233D-03 -0.491182D-03 0.154596D-04 16 17 18 19 20 16 0.437724D-02 17 0.106191D-02 0.437804D-02 18 -0.314753D-03 0.217062D-02 0.140752D-02 19 0.787462D-04 0.640584D-04 0.791821D-04 0.488052D+00 20 -0.120477D-02 -0.123991D-04 -0.342426D-04 -0.237466D+00 0.547702D+00 21 0.142007D-04 -0.301513D-02 -0.274384D-02 -0.113184D+00 -0.234610D-01 22 0.713376D-03 0.131470D-03 0.820233D-04 -0.619111D-01 -0.180557D-01 23 -0.706158D-03 -0.762869D-04 -0.897802D-04 -0.618169D-01 -0.178900D-01 24 -0.196163D-03 -0.406552D-05 0.256261D-04 -0.753980D-02 -0.129545D+00 25 0.129222D-02 0.939407D-05 0.626643D-05 -0.677480D-02 -0.123985D+00 26 0.349619D-05 0.322348D-02 -0.420354D-04 -0.716764D-02 0.544627D-03 27 0.505099D-05 -0.320515D-03 0.271680D-02 0.780779D-02 0.215522D-02 21 22 23 24 25 21 0.611816D+00 22 0.468674D-02 0.737393D-01 23 0.461247D-02 0.430370D-02 0.736591D-01 24 0.225218D-02 -0.334903D-02 -0.348786D-02 0.132621D+00 25 -0.541891D-02 0.710088D-03 0.762097D-03 0.872266D-02 0.126486D+00 26 -0.346103D+00 0.370536D-03 0.342805D-03 0.308839D-03 -0.546968D-03 27 -0.135201D+00 -0.494466D-03 -0.485466D-03 0.172366D-04 0.442821D-04 26 27 26 0.360540D+00 27 -0.828918D-02 0.134446D+00 Leave Link 716 at Fri Mar 20 14:38:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 1 Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48012 Y1 -0.00003 0.42052 Z1 -0.00765 -0.00001 0.48805 X2 -0.07794 0.00045 -0.00124 0.63072 Y2 0.00067 -0.03830 0.00013 -0.00775 0.04386 Z2 0.00707 0.00023 -0.23747 0.00194 -0.00098 X3 -0.20210 -0.00041 0.07038 -0.00425 -0.00009 Y3 -0.00041 -0.03832 -0.00053 0.00019 0.00175 Z3 0.06218 -0.00028 -0.11318 0.03391 -0.00017 X4 -0.09954 -0.10201 -0.03687 0.00014 -0.00071 Y4 -0.09764 -0.17595 -0.05972 0.00149 0.00292 Z4 -0.03727 -0.06279 -0.06191 -0.01691 -0.01891 X5 -0.09966 0.10221 -0.03716 0.00011 0.00079 Y5 0.09749 -0.17595 0.06000 -0.00141 0.00281 Z5 -0.03689 0.06250 -0.06182 -0.01718 0.01902 X6 0.00341 0.00004 0.00471 -0.26833 0.00407 Y6 -0.00014 0.00573 -0.00009 0.00427 -0.00568 Z6 -0.02120 0.00044 -0.00754 -0.12791 0.00214 X7 0.00364 -0.00006 -0.00528 -0.27651 0.00295 Y7 -0.00003 -0.00173 0.00008 0.00283 -0.00782 Z7 0.02669 -0.00020 -0.00677 0.12350 -0.00121 X8 0.00407 0.00020 0.02650 -0.00550 0.00004 Y8 -0.00005 -0.00171 0.00006 -0.00002 0.00093 Z8 -0.00551 -0.00004 -0.00717 0.00283 -0.00002 X9 -0.01199 -0.00040 -0.01338 0.00156 0.00002 Y9 0.00013 0.00569 0.00008 -0.00005 -0.00047 Z9 0.01258 0.00015 0.00781 0.00105 0.00001 Z2 X3 Y3 Z3 X4 Z2 0.54770 X3 0.00372 0.56615 Y3 0.00000 0.00429 0.04380 Z3 -0.02346 0.03486 0.00634 0.61182 X4 -0.00341 -0.02247 -0.01729 -0.00569 0.11650 Y4 -0.00203 -0.00097 0.00281 0.00206 0.10767 Z4 -0.01806 0.00822 0.00794 0.00469 0.04206 X5 -0.00331 -0.02253 0.01715 -0.00539 0.00713 Y5 0.00179 0.00114 0.00292 -0.00224 0.01173 Z5 -0.01789 0.00817 -0.00797 0.00461 0.00278 X6 -0.12996 0.00145 -0.00002 0.00106 0.00004 Y6 0.00224 0.00005 -0.00045 0.00003 -0.00015 Z6 -0.12954 -0.00243 -0.00002 0.00225 -0.00073 X7 0.12637 0.00046 0.00000 -0.00021 0.00036 Y7 -0.00120 0.00002 0.00094 0.00001 0.00044 Z7 -0.12398 -0.00299 -0.00005 -0.00542 -0.00028 X8 0.00006 -0.05420 -0.00025 0.01012 0.00075 Y8 -0.00001 -0.00021 -0.00781 -0.00302 0.00085 Z8 0.00054 0.01303 -0.00312 -0.34610 0.00029 X9 -0.00249 -0.26251 -0.00367 -0.13083 -0.00291 Y9 -0.00003 -0.00383 -0.00562 -0.00274 -0.00054 Z9 0.00216 -0.13296 -0.00261 -0.13520 0.00185 Y4 Z4 X5 Y5 Z5 Y4 0.19877 Z4 0.06614 0.07374 X5 -0.01172 0.00276 0.11660 Y5 -0.02684 0.00718 -0.10777 0.19877 Z5 -0.00719 0.00430 0.04202 -0.06600 0.07366 X6 0.00078 0.00031 0.00007 -0.00084 0.00032 Y6 -0.00153 -0.00050 0.00017 -0.00148 0.00052 Z6 0.00045 -0.00335 -0.00074 -0.00047 -0.00349 X7 0.00003 0.00048 0.00039 -0.00003 0.00047 Y7 0.00064 0.00071 -0.00050 0.00065 -0.00071 Z7 -0.00051 0.00071 -0.00027 0.00050 0.00076 X8 -0.00044 -0.00044 0.00071 0.00045 -0.00044 Y8 0.00065 0.00013 -0.00083 0.00064 -0.00008 Z8 0.00026 0.00037 0.00031 -0.00027 0.00034 X9 0.00080 0.00079 -0.00281 -0.00076 0.00073 Y9 -0.00147 0.00008 0.00051 -0.00152 -0.00009 Z9 0.00053 -0.00049 0.00177 -0.00049 -0.00049 X6 Y6 Z6 X7 Y7 X6 0.27593 Y6 -0.00431 0.00141 Z6 0.13807 -0.00237 0.13262 X7 -0.01300 0.00013 0.01326 0.28396 Y7 0.00027 0.00219 -0.00020 -0.00303 0.00438 Z7 -0.01382 0.00015 0.00872 -0.13481 0.00129 X8 0.00015 -0.00001 0.00033 0.00028 -0.00001 Y8 -0.00001 -0.00031 0.00000 0.00000 0.00106 Z8 0.00002 -0.00001 0.00031 -0.00016 0.00000 X9 0.00027 -0.00002 0.00134 0.00042 0.00001 Y9 0.00000 0.00013 0.00003 0.00001 -0.00031 Z9 -0.00071 0.00002 0.00002 -0.00012 0.00001 Z7 X8 Y8 Z8 X9 Z7 0.12649 X8 0.00177 0.04974 Y8 0.00001 0.00022 0.00438 Z8 -0.00055 -0.01540 0.00322 0.36054 X9 0.00020 0.00401 0.00005 0.00459 0.27397 Y9 0.00001 -0.00019 0.00217 -0.00004 0.00396 Z9 0.00004 -0.02250 -0.00032 -0.00829 0.13905 Y9 Z9 Y9 0.00141 Z9 0.00272 0.13445 ANGLE THETA= 101.95650 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 3 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00858 0.00001 0.00000 0.00047 0.00047 0.00905 Y1 0.00091 0.00000 0.00000 -0.00001 -0.00001 0.00090 Z1 0.00525 0.00000 0.00000 -0.00019 -0.00019 0.00506 X2 0.00829 0.00001 0.00000 -0.00106 -0.00106 0.00724 Y2 0.00025 0.00000 0.00000 0.00001 0.00001 0.00026 Z2 2.82028 0.00000 0.00000 -0.00024 -0.00024 2.82004 X3 2.51618 0.00001 0.00000 0.00069 0.00069 2.51687 Y3 0.00159 0.00000 0.00000 -0.00001 -0.00001 0.00158 Z3 -1.27394 0.00000 0.00000 0.00045 0.00045 -1.27349 X4 -1.12202 -0.00001 0.00000 0.00059 0.00059 -1.12143 Y4 -1.63900 -0.00001 0.00000 0.00000 0.00000 -1.63900 Z4 -0.68865 0.00000 0.00000 -0.00051 -0.00051 -0.68916 X5 -1.12332 -0.00001 0.00000 0.00059 0.00059 -1.12273 Y5 1.64073 0.00001 0.00000 -0.00002 -0.00002 1.64071 Z5 -0.68671 0.00000 0.00000 -0.00053 -0.00053 -0.68724 X6 1.76832 -0.00007 0.00000 -0.00219 -0.00219 1.76613 Y6 -0.02817 0.00000 0.00000 0.00053 0.00053 -0.02764 Z6 3.90014 -0.00001 0.00000 0.00129 0.00129 3.90143 X7 -1.77763 0.00003 0.00000 -0.00171 -0.00171 -1.77934 Y7 0.01872 0.00000 0.00000 -0.00029 -0.00029 0.01842 Z7 3.85380 -0.00001 0.00000 -0.00152 -0.00152 3.85228 X8 2.62548 0.00000 0.00000 0.00105 0.00105 2.62653 Y8 -0.01660 0.00000 0.00000 0.00027 0.00027 -0.01633 Z8 -3.33445 0.00003 0.00000 0.00055 0.00055 -3.33390 X9 4.27777 -0.00005 0.00000 0.00043 0.00043 4.27820 Y9 0.02943 0.00000 0.00000 -0.00047 -0.00047 0.02895 Z9 -0.19665 -0.00004 0.00000 0.00055 0.00055 -0.19610 Item Value Threshold Pt 1 Converged? Maximum Force 0.000071 0.000225 YES RMS Force 0.000021 0.000150 YES Maximum Displacement 0.002193 0.000900 NO RMS Displacement 0.000808 0.000600 NO Predicted change in energy=-3.558795D-08 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Fri Mar 20 14:38:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004787 0.000479 0.002677 2 2 C 0 0.003830 0.000138 1.492302 3 3 C 0 1.331870 0.000835 -0.673901 4 4 H 0 -0.593436 -0.867322 -0.364689 5 5 H 0 -0.594122 0.868226 -0.363673 6 6 H 0 0.934594 -0.014626 2.064547 7 7 H 0 -0.941586 0.009748 2.038541 8 8 H 0 1.389899 -0.008639 -1.764225 9 9 H 0 2.263926 0.015320 -0.103770 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004787 0.000479 0.002677 2 6 0 0.003830 0.000138 1.492302 3 6 0 1.331870 0.000835 -0.673901 4 1 0 -0.593436 -0.867322 -0.364689 5 1 0 -0.594122 0.868226 -0.363673 6 1 0 0.934594 -0.014626 2.064547 7 1 0 -0.941586 0.009748 2.038541 8 1 0 1.389899 -0.008639 -1.764225 9 1 0 2.263926 0.015320 -0.103770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489625 0.000000 3 C 1.489600 2.540891 0.000000 4 H 1.116202 2.134860 2.134505 0.000000 5 H 1.116195 2.134425 2.134960 1.735549 0.000000 6 H 2.261874 1.092705 2.767159 2.993852 3.002109 7 H 2.245094 1.091915 3.539212 2.581854 2.574558 8 H 2.245119 3.539242 1.091908 2.574811 2.582010 9 H 2.261694 2.766896 1.092698 3.001941 2.993901 6 7 8 9 6 H 0.000000 7 H 1.876519 0.000000 8 H 3.855754 4.460626 0.000000 9 H 2.543545 3.855494 1.876595 0.000000 Interatomic angles: C2-C1-C3=117.0504 C2-C1-H4=109.1838 C3-C1-H4=109.1578 C2-H4-C3= 73.046 C2-C1-H5=109.1503 C3-C1-H5=109.1937 C2-H5-C3= 73.0455 H4-C1-H5=102.0531 C2-H5-H4= 66.0267 C3-H4-H5= 66.0284 C1-C2-H6=121.5439 C3-C1-H6= 92.7405 C3-C2-H6= 90.0726 H4-C1-H6=121.007 H4-C2-H6=133.4995 H4-C3-H6= 74.0302 H5-C1-H6=121.6651 H5-C2-H6=134.3869 H5-C3-H6= 74.2734 H5-H4-H6= 73.4359 C1-C2-H7=120.0537 C3-C1-H7=141.9443 C3-C2-H7=151.5252 H4-C1-H7= 94.3439 H4-C2-H7=101.3317 C3-H4-H7= 96.7942 H5-C1-H7= 93.9128 H5-C2-H7=100.886 C3-H5-H7= 96.9994 H4-H5-H7= 70.5583 C1-H7-H6= 65.8618 H6-C2-H7=118.4017 C3-H6-H7= 97.4554 H4-H7-H6= 82.7423 H5-H7-H6= 83.2421 C2-C1-H8=141.9425 C1-C3-H8=120.0587 C2-C3-H8=151.5309 H4-C1-H8= 93.9263 C2-H4-H8= 96.9956 H4-C3-H8=100.898 H5-C1-H8= 94.352 C2-H5-H8= 96.7927 H5-C3-H8=101.3362 H5-H4-H8= 70.5569 H6-C1-H8=117.6306 H6-C3-H8=174.7283 H6-H4-H8= 87.301 H6-H5-H8= 86.9954 H7-C1-H8=166.8379 H7-H4-H8=119.7702 H7-H5-H8=119.774 C2-C1-H9= 92.7346 C1-C3-H9=121.5298 C2-C3-H9= 90.0578 H4-C1-H9=121.6649 H4-C2-H9= 74.2756 H4-C3-H9=134.3623 H5-C1-H9=121.0248 H5-C2-H9= 74.0385 H5-C3-H9=133.4952 H4-H5-H9= 73.4287 H6-C1-H9= 68.4283 C2-H6-H9= 89.9184 C3-H9-H6= 89.9336 H4-H6-H9= 65.0637 H5-H9-H6= 65.0671 H7-C1-H9=117.6265 H7-C2-H9=174.7248 H7-H4-H9= 86.9944 H7-H5-H9= 87.2972 H7-H6-H9=120.7017 C1-H8-H9= 65.854 C2-H9-H8= 97.4635 H8-C3-H9=118.4109 H4-H8-H9= 83.2276 H5-H8-H9= 82.7382 H6-H9-H8=120.7122 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3440753 9.4390701 7.9356865 Leave Link 202 at Fri Mar 20 14:38:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0629257251 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 20 14:38:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 20 14:38:36 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 14:38:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9848 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -117.832753502948 Leave Link 401 at Fri Mar 20 14:38:38 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803120450849 DIIS: error= 4.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803120450849 IErMin= 1 ErrMin= 4.35D-05 ErrMax= 4.35D-05 EMaxC= 1.00D-01 BMatC= 4.27D-07 BMatP= 4.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.27D-06 MaxDP=1.17D-04 OVMax= 1.47D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 2 Pass 1 IDiag 1: E= -117.803152782513 Delta-E= -0.000032331664 Rises=F Damp=F DIIS: error= 7.01D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803152782513 IErMin= 1 ErrMin= 7.01D-06 ErrMax= 7.01D-06 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.27D-06 MaxDP=1.17D-04 DE=-3.23D-05 OVMax= 4.06D-05 Cycle 3 Pass 1 IDiag 1: E= -117.803152789261 Delta-E= -0.000000006748 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803152789261 IErMin= 2 ErrMin= 3.10D-06 ErrMax= 3.10D-06 EMaxC= 1.00D-01 BMatC= 4.62D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D+00 0.759D+00 Coeff: 0.241D+00 0.759D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=1.88D-05 DE=-6.75D-09 OVMax= 1.83D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803152790143 Delta-E= -0.000000000882 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803152790143 IErMin= 3 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 4.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-01 0.372D+00 0.660D+00 Coeff: -0.316D-01 0.372D+00 0.660D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=8.85D-06 DE=-8.82D-10 OVMax= 7.45D-06 Cycle 5 Pass 1 IDiag 1: E= -117.803152790626 Delta-E= -0.000000000483 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803152790626 IErMin= 4 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.478D-01 0.110D+00 0.852D+00 Coeff: -0.105D-01 0.478D-01 0.110D+00 0.852D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.15D-08 MaxDP=6.09D-07 DE=-4.83D-10 OVMax= 1.05D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803152790631 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.59D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803152790631 IErMin= 5 ErrMin= 6.59D-08 ErrMax= 6.59D-08 EMaxC= 1.00D-01 BMatC= 2.75D-12 BMatP= 1.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-03-0.298D-01-0.452D-01 0.253D+00 0.821D+00 Coeff: 0.609D-03-0.298D-01-0.452D-01 0.253D+00 0.821D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=3.87D-07 DE=-4.58D-12 OVMax= 4.96D-07 Cycle 7 Pass 1 IDiag 1: E= -117.803152790632 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803152790632 IErMin= 6 ErrMin= 3.65D-08 ErrMax= 3.65D-08 EMaxC= 1.00D-01 BMatC= 6.38D-13 BMatP= 2.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.210D-01-0.379D-01-0.221D-01 0.376D+00 0.703D+00 Coeff: 0.192D-02-0.210D-01-0.379D-01-0.221D-01 0.376D+00 0.703D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.43D-09 MaxDP=1.49D-07 DE=-1.22D-12 OVMax= 1.96D-07 SCF Done: E(UB+HF-LYP) = -117.803152791 A.U. after 7 cycles Convg = 0.7432D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168072813616D+02 PE=-4.102563508406D+02 EE= 1.065829909632D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0524 Leave Link 502 at Fri Mar 20 14:38:53 2009, MaxMem= 157286400 cpu: 13.1 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 20 14:38:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 20 14:38:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 20 14:38:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 20 14:40:01 2009, MaxMem= 157286400 cpu: 63.2 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 9 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.75D-15 Conv= 1.00D-12. Inverted reduced A of dimension 173 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 14:40:57 2009, MaxMem= 157286400 cpu: 55.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 20 14:40:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 20 14:41:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Mar 20 14:41:52 2009, MaxMem= 157286400 cpu: 51.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30291339D-01-4.85585970D-05-7.98778107D-02 Polarizability= 3.62164668D+01-2.90237154D-02 2.18547113D+01 -2.61422598D+00 4.56270111D-02 3.88777302D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005467 0.000000252 -0.000002176 2 6 -0.000012197 -0.000001901 -0.000002698 3 6 0.000008041 0.000001754 0.000005203 4 1 0.000000822 0.000000055 -0.000000900 5 1 0.000000363 0.000000007 -0.000000086 6 1 -0.000002417 -0.000014112 0.000001156 7 1 -0.000001526 0.000009078 -0.000001596 8 1 0.000001025 -0.000008935 0.000000547 9 1 0.000000421 0.000013802 0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014112 RMS 0.000005632 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000005( 1) 0.000000( 10) -0.000002( 19) 2 C -0.000012( 2) -0.000002( 11) -0.000003( 20) 3 C 0.000008( 3) 0.000002( 12) 0.000005( 21) 4 H 0.000001( 4) 0.000000( 13) -0.000001( 22) 5 H 0.000000( 5) 0.000000( 14) 0.000000( 23) 6 H -0.000002( 6) -0.000014( 15) 0.000001( 24) 7 H -0.000002( 7) 0.000009( 16) -0.000002( 25) 8 H 0.000001( 8) -0.000009( 17) 0.000001( 26) 9 H 0.000000( 9) 0.000014( 18) 0.000001( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000014112 RMS 0.000005632 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480163D+00 2 -0.245272D-04 0.420447D+00 3 -0.775573D-02 -0.124572D-04 0.488101D+00 4 -0.779541D-01 0.445296D-03 -0.114579D-02 0.630857D+00 5 0.662585D-03 -0.382896D-01 0.122666D-03 -0.761972D-02 0.438209D-01 6 0.715500D-02 0.228411D-03 -0.237503D+00 0.213272D-02 -0.963995D-03 7 -0.202187D+00 -0.403774D-03 0.703833D-01 -0.425943D-02 -0.853055D-04 8 -0.398890D-03 -0.383111D-01 -0.517404D-03 0.187060D-03 0.174740D-02 9 0.621844D-01 -0.276075D-03 -0.113178D+00 0.339176D-01 -0.165209D-03 10 -0.995152D-01 -0.101987D+00 -0.368852D-01 0.146006D-03 -0.703857D-03 11 -0.976153D-01 -0.175919D+00 -0.597406D-01 0.149075D-02 0.291603D-02 12 -0.372724D-01 -0.628118D-01 -0.619246D-01 -0.169054D-01 -0.189090D-01 13 -0.996392D-01 0.102178D+00 -0.371664D-01 0.112286D-03 0.787407D-03 14 0.974648D-01 -0.175914D+00 0.600148D-01 -0.141180D-02 0.280685D-02 15 -0.369007D-01 0.625217D-01 -0.618308D-01 -0.171680D-01 0.190176D-01 16 0.343093D-02 0.437463D-04 0.471950D-02 -0.268227D+00 0.400162D-02 17 -0.134278D-03 0.572885D-02 -0.856943D-04 0.419494D-02 -0.565085D-02 18 -0.211876D-01 0.432897D-03 -0.753698D-02 -0.128137D+00 0.210574D-02 19 0.362343D-02 -0.591343D-04 -0.527743D-02 -0.276734D+00 0.289760D-02 20 -0.316017D-04 -0.172778D-02 0.775295D-04 0.278819D-02 -0.781954D-02 21 0.267005D-01 -0.195358D-03 -0.677174D-02 0.123431D+00 -0.119221D-02 22 0.406130D-02 0.197700D-03 0.265079D-01 -0.550058D-02 0.385358D-04 23 -0.524908D-04 -0.171174D-02 0.630787D-04 -0.218226D-04 0.935079D-03 24 -0.550171D-02 -0.364046D-04 -0.716711D-02 0.282992D-02 -0.223138D-04 25 -0.119834D-01 -0.389869D-03 -0.133802D-01 0.156018D-02 0.211444D-04 26 0.129766D-03 0.569664D-02 0.781182D-04 -0.529013D-04 -0.466295D-03 27 0.125781D-01 0.149090D-03 0.781215D-02 0.104500D-02 0.676928D-05 6 7 8 9 10 6 0.547851D+00 7 0.371682D-02 0.566353D+00 8 -0.170685D-05 0.421896D-02 0.437579D-01 9 -0.234315D-01 0.349253D-01 0.624540D-02 0.611938D+00 10 -0.339895D-02 -0.224766D-01 -0.172880D-01 -0.569677D-02 0.116471D+00 11 -0.202490D-02 -0.973456D-03 0.280757D-02 0.206061D-02 0.107644D+00 12 -0.180700D-01 0.821222D-02 0.793834D-02 0.468550D-02 0.420644D-01 13 -0.330239D-02 -0.225306D-01 0.171517D-01 -0.539754D-02 0.712871D-02 14 0.178841D-02 0.114374D-02 0.291593D-02 -0.223886D-02 0.117293D-01 15 -0.179077D-01 0.816087D-02 -0.796422D-02 0.461264D-02 0.278527D-02 16 -0.130171D+00 0.145127D-02 -0.181793D-04 0.105085D-02 0.456722D-04 17 0.220355D-02 0.539354D-04 -0.451647D-03 0.300532D-04 -0.150217D-03 18 -0.129824D+00 -0.242269D-02 -0.150728D-04 0.225502D-02 -0.730401D-03 19 0.126299D+00 0.467728D-03 0.265917D-05 -0.208206D-03 0.363347D-03 20 -0.118388D-02 0.191371D-04 0.936013D-03 0.139399D-04 0.444851D-03 21 -0.123819D+00 -0.298533D-02 -0.446727D-04 -0.541995D-02 -0.274815D-03 22 0.525662D-04 -0.541979D-01 -0.245695D-03 0.101685D-01 0.751091D-03 23 -0.121507D-04 -0.205293D-03 -0.780363D-02 -0.296966D-02 0.852720D-03 24 0.548234D-03 0.130794D-01 -0.306759D-02 -0.346189D+00 0.289310D-03 25 -0.248451D-02 -0.262621D+00 -0.360962D-02 -0.130944D+00 -0.291410D-02 26 -0.337427D-04 -0.376795D-02 -0.559842D-02 -0.270019D-02 -0.541893D-03 27 0.215677D-02 -0.133070D+00 -0.257307D-02 -0.135272D+00 0.184711D-02 11 12 13 14 15 11 0.198740D+00 12 0.661674D-01 0.737661D-01 13 -0.117200D-01 0.276533D-02 0.116579D+00 14 -0.268374D-01 0.718686D-02 -0.107744D+00 0.198735D+00 15 -0.719774D-02 0.430498D-02 0.420306D-01 -0.660245D-01 0.736866D-01 16 0.782027D-03 0.312019D-03 0.728862D-04 -0.838362D-03 0.326640D-03 17 -0.153252D-02 -0.498759D-03 0.169975D-03 -0.148118D-02 0.520399D-03 18 0.448854D-03 -0.335016D-02 -0.736848D-03 -0.470557D-03 -0.348647D-02 19 0.355207D-04 0.477652D-03 0.386419D-03 -0.321740D-04 0.472506D-03 20 0.645590D-03 0.713554D-03 -0.502428D-03 0.654844D-03 -0.706440D-03 21 -0.505049D-03 0.711069D-03 -0.267054D-03 0.501503D-03 0.762174D-03 22 -0.444236D-03 -0.443785D-03 0.705862D-03 0.445068D-03 -0.440915D-03 23 0.650608D-03 0.131473D-03 -0.833444D-03 0.641684D-03 -0.771577D-04 24 0.261363D-03 0.370576D-03 0.306700D-03 -0.266045D-03 0.343270D-03 25 0.800381D-03 0.789917D-03 -0.281511D-02 -0.756161D-03 0.733694D-03 26 -0.147122D-02 0.819433D-04 0.513363D-03 -0.152159D-02 -0.896263D-04 27 0.530093D-03 -0.493462D-03 0.176760D-02 -0.491631D-03 -0.484672D-03 16 17 18 19 20 16 0.275823D+00 17 -0.422834D-02 0.138037D-02 18 0.138298D+00 -0.233055D-02 0.132893D+00 19 -0.130134D-01 0.125651D-03 0.132440D-01 0.284213D+00 20 0.263684D-03 0.219640D-02 -0.192445D-03 -0.297994D-02 0.436656D-02 21 -0.138417D-01 0.151010D-03 0.872439D-02 -0.134732D+00 0.126938D-02 22 0.151820D-03 -0.953921D-05 0.333184D-03 0.276040D-03 -0.875820D-05 23 -0.774154D-05 -0.314043D-03 -0.400996D-05 0.124549D-05 0.106284D-02 24 0.160065D-04 -0.520371D-05 0.308788D-03 -0.156229D-03 0.341160D-05 25 0.265237D-03 -0.221348D-04 0.133954D-02 0.417999D-03 0.686449D-05 26 0.154635D-05 0.124606D-03 0.251370D-04 0.857587D-05 -0.314924D-03 27 -0.710244D-03 0.151936D-04 0.166571D-04 -0.119684D-03 0.495220D-05 21 22 23 24 25 21 0.126316D+00 22 0.177337D-02 0.497399D-01 23 0.924089D-05 0.215043D-03 0.436516D-02 24 -0.547064D-03 -0.154516D-01 0.317441D-02 0.360629D+00 25 0.196260D-03 0.401250D-02 0.517835D-04 0.458814D-02 0.274077D+00 26 0.616038D-05 -0.188119D-03 0.217404D-02 -0.416230D-04 0.389761D-02 27 0.442478D-04 -0.224993D-01 -0.315224D-03 -0.829629D-02 0.139161D+00 26 27 26 0.137715D-02 27 0.267383D-02 0.134517D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480163D+00 2 -0.779541D-01 0.630857D+00 3 -0.202187D+00 -0.425943D-02 0.566353D+00 4 -0.995152D-01 0.146006D-03 -0.224766D-01 0.116471D+00 5 -0.996392D-01 0.112286D-03 -0.225306D-01 0.712871D-02 0.116579D+00 6 0.343093D-02 -0.268227D+00 0.145127D-02 0.456722D-04 0.728862D-04 7 0.362343D-02 -0.276734D+00 0.467728D-03 0.363347D-03 0.386419D-03 8 0.406130D-02 -0.550058D-02 -0.541979D-01 0.751091D-03 0.705862D-03 9 -0.119834D-01 0.156018D-02 -0.262621D+00 -0.291410D-02 -0.281511D-02 10 -0.245272D-04 0.445296D-03 -0.403774D-03 -0.101987D+00 0.102178D+00 11 0.662585D-03 -0.761972D-02 -0.853055D-04 -0.703857D-03 0.787407D-03 12 -0.398890D-03 0.187060D-03 0.421896D-02 -0.172880D-01 0.171517D-01 13 -0.976153D-01 0.149075D-02 -0.973456D-03 0.107644D+00 -0.117200D-01 14 0.974648D-01 -0.141180D-02 0.114374D-02 0.117293D-01 -0.107744D+00 15 -0.134278D-03 0.419494D-02 0.539354D-04 -0.150217D-03 0.169975D-03 16 -0.316017D-04 0.278819D-02 0.191371D-04 0.444851D-03 -0.502428D-03 17 -0.524908D-04 -0.218226D-04 -0.205293D-03 0.852720D-03 -0.833444D-03 18 0.129766D-03 -0.529013D-04 -0.376795D-02 -0.541893D-03 0.513363D-03 19 -0.775573D-02 -0.114579D-02 0.703833D-01 -0.368852D-01 -0.371664D-01 20 0.715500D-02 0.213272D-02 0.371682D-02 -0.339895D-02 -0.330239D-02 21 0.621844D-01 0.339176D-01 0.349253D-01 -0.569677D-02 -0.539754D-02 22 -0.372724D-01 -0.169054D-01 0.821222D-02 0.420644D-01 0.276533D-02 23 -0.369007D-01 -0.171680D-01 0.816087D-02 0.278527D-02 0.420306D-01 24 -0.211876D-01 -0.128137D+00 -0.242269D-02 -0.730401D-03 -0.736848D-03 25 0.267005D-01 0.123431D+00 -0.298533D-02 -0.274815D-03 -0.267054D-03 26 -0.550171D-02 0.282992D-02 0.130794D-01 0.289310D-03 0.306700D-03 27 0.125781D-01 0.104500D-02 -0.133070D+00 0.184711D-02 0.176760D-02 6 7 8 9 10 6 0.275823D+00 7 -0.130134D-01 0.284213D+00 8 0.151820D-03 0.276040D-03 0.497399D-01 9 0.265237D-03 0.417999D-03 0.401250D-02 0.274077D+00 10 0.437463D-04 -0.591343D-04 0.197700D-03 -0.389869D-03 0.420447D+00 11 0.400162D-02 0.289760D-02 0.385358D-04 0.211444D-04 -0.382896D-01 12 -0.181793D-04 0.265917D-05 -0.245695D-03 -0.360962D-02 -0.383111D-01 13 0.782027D-03 0.355207D-04 -0.444236D-03 0.800381D-03 -0.175919D+00 14 -0.838362D-03 -0.321740D-04 0.445068D-03 -0.756161D-03 -0.175914D+00 15 -0.422834D-02 0.125651D-03 -0.953921D-05 -0.221348D-04 0.572885D-02 16 0.263684D-03 -0.297994D-02 -0.875820D-05 0.686449D-05 -0.172778D-02 17 -0.774154D-05 0.124549D-05 0.215043D-03 0.517835D-04 -0.171174D-02 18 0.154635D-05 0.857587D-05 -0.188119D-03 0.389761D-02 0.569664D-02 19 0.471950D-02 -0.527743D-02 0.265079D-01 -0.133802D-01 -0.124572D-04 20 -0.130171D+00 0.126299D+00 0.525662D-04 -0.248451D-02 0.228411D-03 21 0.105085D-02 -0.208206D-03 0.101685D-01 -0.130944D+00 -0.276075D-03 22 0.312019D-03 0.477652D-03 -0.443785D-03 0.789917D-03 -0.628118D-01 23 0.326640D-03 0.472506D-03 -0.440915D-03 0.733694D-03 0.625217D-01 24 0.138298D+00 0.132440D-01 0.333184D-03 0.133954D-02 0.432897D-03 25 -0.138417D-01 -0.134732D+00 0.177337D-02 0.196260D-03 -0.195358D-03 26 0.160065D-04 -0.156229D-03 -0.154516D-01 0.458814D-02 -0.364046D-04 27 -0.710244D-03 -0.119684D-03 -0.224993D-01 0.139161D+00 0.149090D-03 11 12 13 14 15 11 0.438209D-01 12 0.174740D-02 0.437579D-01 13 0.291603D-02 0.280757D-02 0.198740D+00 14 0.280685D-02 0.291593D-02 -0.268374D-01 0.198735D+00 15 -0.565085D-02 -0.451647D-03 -0.153252D-02 -0.148118D-02 0.138037D-02 16 -0.781954D-02 0.936013D-03 0.645590D-03 0.654844D-03 0.219640D-02 17 0.935079D-03 -0.780363D-02 0.650608D-03 0.641684D-03 -0.314043D-03 18 -0.466295D-03 -0.559842D-02 -0.147122D-02 -0.152159D-02 0.124606D-03 19 0.122666D-03 -0.517404D-03 -0.597406D-01 0.600148D-01 -0.856943D-04 20 -0.963995D-03 -0.170685D-05 -0.202490D-02 0.178841D-02 0.220355D-02 21 -0.165209D-03 0.624540D-02 0.206061D-02 -0.223886D-02 0.300532D-04 22 -0.189090D-01 0.793834D-02 0.661674D-01 0.718686D-02 -0.498759D-03 23 0.190176D-01 -0.796422D-02 -0.719774D-02 -0.660245D-01 0.520399D-03 24 0.210574D-02 -0.150728D-04 0.448854D-03 -0.470557D-03 -0.233055D-02 25 -0.119221D-02 -0.446727D-04 -0.505049D-03 0.501503D-03 0.151010D-03 26 -0.223138D-04 -0.306759D-02 0.261363D-03 -0.266045D-03 -0.520371D-05 27 0.676928D-05 -0.257307D-02 0.530093D-03 -0.491631D-03 0.151936D-04 16 17 18 19 20 16 0.436656D-02 17 0.106284D-02 0.436516D-02 18 -0.314924D-03 0.217404D-02 0.137715D-02 19 0.775295D-04 0.630787D-04 0.781182D-04 0.488101D+00 20 -0.118388D-02 -0.121507D-04 -0.337427D-04 -0.237503D+00 0.547851D+00 21 0.139399D-04 -0.296966D-02 -0.270019D-02 -0.113178D+00 -0.234315D-01 22 0.713554D-03 0.131473D-03 0.819433D-04 -0.619246D-01 -0.180700D-01 23 -0.706440D-03 -0.771577D-04 -0.896263D-04 -0.618308D-01 -0.179077D-01 24 -0.192445D-03 -0.400996D-05 0.251370D-04 -0.753698D-02 -0.129824D+00 25 0.126938D-02 0.924089D-05 0.616038D-05 -0.677174D-02 -0.123819D+00 26 0.341160D-05 0.317441D-02 -0.416230D-04 -0.716711D-02 0.548234D-03 27 0.495220D-05 -0.315224D-03 0.267383D-02 0.781215D-02 0.215677D-02 21 22 23 24 25 21 0.611938D+00 22 0.468550D-02 0.737661D-01 23 0.461264D-02 0.430498D-02 0.736866D-01 24 0.225502D-02 -0.335016D-02 -0.348647D-02 0.132893D+00 25 -0.541995D-02 0.711069D-03 0.762174D-03 0.872439D-02 0.126316D+00 26 -0.346189D+00 0.370576D-03 0.343270D-03 0.308788D-03 -0.547064D-03 27 -0.135272D+00 -0.493462D-03 -0.484672D-03 0.166571D-04 0.442478D-04 26 27 26 0.360629D+00 27 -0.829629D-02 0.134517D+00 Leave Link 716 at Fri Mar 20 14:41:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 1 Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48016 Y1 -0.00002 0.42045 Z1 -0.00776 -0.00001 0.48810 X2 -0.07795 0.00045 -0.00115 0.63086 Y2 0.00066 -0.03829 0.00012 -0.00762 0.04382 Z2 0.00716 0.00023 -0.23750 0.00213 -0.00096 X3 -0.20219 -0.00040 0.07038 -0.00426 -0.00009 Y3 -0.00040 -0.03831 -0.00052 0.00019 0.00175 Z3 0.06218 -0.00028 -0.11318 0.03392 -0.00017 X4 -0.09952 -0.10199 -0.03689 0.00015 -0.00070 Y4 -0.09762 -0.17592 -0.05974 0.00149 0.00292 Z4 -0.03727 -0.06281 -0.06192 -0.01691 -0.01891 X5 -0.09964 0.10218 -0.03717 0.00011 0.00079 Y5 0.09746 -0.17591 0.06001 -0.00141 0.00281 Z5 -0.03690 0.06252 -0.06183 -0.01717 0.01902 X6 0.00343 0.00004 0.00472 -0.26823 0.00400 Y6 -0.00013 0.00573 -0.00009 0.00419 -0.00565 Z6 -0.02119 0.00043 -0.00754 -0.12814 0.00211 X7 0.00362 -0.00006 -0.00528 -0.27673 0.00290 Y7 -0.00003 -0.00173 0.00008 0.00279 -0.00782 Z7 0.02670 -0.00020 -0.00677 0.12343 -0.00119 X8 0.00406 0.00020 0.02651 -0.00550 0.00004 Y8 -0.00005 -0.00171 0.00006 -0.00002 0.00094 Z8 -0.00550 -0.00004 -0.00717 0.00283 -0.00002 X9 -0.01198 -0.00039 -0.01338 0.00156 0.00002 Y9 0.00013 0.00570 0.00008 -0.00005 -0.00047 Z9 0.01258 0.00015 0.00781 0.00105 0.00001 Z2 X3 Y3 Z3 X4 Z2 0.54785 X3 0.00372 0.56635 Y3 0.00000 0.00422 0.04376 Z3 -0.02343 0.03493 0.00625 0.61194 X4 -0.00340 -0.02248 -0.01729 -0.00570 0.11647 Y4 -0.00202 -0.00097 0.00281 0.00206 0.10764 Z4 -0.01807 0.00821 0.00794 0.00469 0.04206 X5 -0.00330 -0.02253 0.01715 -0.00540 0.00713 Y5 0.00179 0.00114 0.00292 -0.00224 0.01173 Z5 -0.01791 0.00816 -0.00796 0.00461 0.00279 X6 -0.13017 0.00145 -0.00002 0.00105 0.00005 Y6 0.00220 0.00005 -0.00045 0.00003 -0.00015 Z6 -0.12982 -0.00242 -0.00002 0.00226 -0.00073 X7 0.12630 0.00047 0.00000 -0.00021 0.00036 Y7 -0.00118 0.00002 0.00094 0.00001 0.00044 Z7 -0.12382 -0.00299 -0.00004 -0.00542 -0.00027 X8 0.00005 -0.05420 -0.00025 0.01017 0.00075 Y8 -0.00001 -0.00021 -0.00780 -0.00297 0.00085 Z8 0.00055 0.01308 -0.00307 -0.34619 0.00029 X9 -0.00248 -0.26262 -0.00361 -0.13094 -0.00291 Y9 -0.00003 -0.00377 -0.00560 -0.00270 -0.00054 Z9 0.00216 -0.13307 -0.00257 -0.13527 0.00185 Y4 Z4 X5 Y5 Z5 Y4 0.19874 Z4 0.06617 0.07377 X5 -0.01172 0.00277 0.11658 Y5 -0.02684 0.00719 -0.10774 0.19873 Z5 -0.00720 0.00430 0.04203 -0.06602 0.07369 X6 0.00078 0.00031 0.00007 -0.00084 0.00033 Y6 -0.00153 -0.00050 0.00017 -0.00148 0.00052 Z6 0.00045 -0.00335 -0.00074 -0.00047 -0.00349 X7 0.00004 0.00048 0.00039 -0.00003 0.00047 Y7 0.00065 0.00071 -0.00050 0.00065 -0.00071 Z7 -0.00051 0.00071 -0.00027 0.00050 0.00076 X8 -0.00044 -0.00044 0.00071 0.00045 -0.00044 Y8 0.00065 0.00013 -0.00083 0.00064 -0.00008 Z8 0.00026 0.00037 0.00031 -0.00027 0.00034 X9 0.00080 0.00079 -0.00282 -0.00076 0.00073 Y9 -0.00147 0.00008 0.00051 -0.00152 -0.00009 Z9 0.00053 -0.00049 0.00177 -0.00049 -0.00048 X6 Y6 Z6 X7 Y7 X6 0.27582 Y6 -0.00423 0.00138 Z6 0.13830 -0.00233 0.13289 X7 -0.01301 0.00013 0.01324 0.28421 Y7 0.00026 0.00220 -0.00019 -0.00298 0.00437 Z7 -0.01384 0.00015 0.00872 -0.13473 0.00127 X8 0.00015 -0.00001 0.00033 0.00028 -0.00001 Y8 -0.00001 -0.00031 0.00000 0.00000 0.00106 Z8 0.00002 -0.00001 0.00031 -0.00016 0.00000 X9 0.00027 -0.00002 0.00134 0.00042 0.00001 Y9 0.00000 0.00012 0.00003 0.00001 -0.00031 Z9 -0.00071 0.00002 0.00002 -0.00012 0.00000 Z7 X8 Y8 Z8 X9 Z7 0.12632 X8 0.00177 0.04974 Y8 0.00001 0.00022 0.00437 Z8 -0.00055 -0.01545 0.00317 0.36063 X9 0.00020 0.00401 0.00005 0.00459 0.27408 Y9 0.00001 -0.00019 0.00217 -0.00004 0.00390 Z9 0.00004 -0.02250 -0.00032 -0.00830 0.13916 Y9 Z9 Y9 0.00138 Z9 0.00267 0.13452 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 171.65784 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00905 0.00000 0.00000 0.00000 0.00000 0.00905 Y1 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 Z1 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 X2 0.00724 0.00000 0.00000 -0.00001 0.00000 0.00724 Y2 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 Z2 2.82004 0.00000 0.00000 0.00000 0.00000 2.82004 X3 2.51687 0.00000 0.00000 0.00000 0.00000 2.51687 Y3 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 Z3 -1.27349 0.00000 0.00000 0.00000 0.00000 -1.27349 X4 -1.12143 0.00000 0.00000 0.00000 0.00000 -1.12143 Y4 -1.63900 0.00000 0.00000 0.00000 0.00000 -1.63900 Z4 -0.68916 0.00000 0.00000 0.00000 0.00000 -0.68916 X5 -1.12273 0.00000 0.00000 0.00000 0.00000 -1.12273 Y5 1.64071 0.00000 0.00000 0.00000 0.00000 1.64071 Z5 -0.68724 0.00000 0.00000 0.00000 0.00000 -0.68725 X6 1.76613 0.00000 0.00001 -0.00001 0.00000 1.76613 Y6 -0.02764 0.00000 0.00006 0.00001 0.00007 -0.02757 Z6 3.90143 0.00000 -0.00001 0.00000 0.00000 3.90143 X7 -1.77934 0.00000 0.00001 -0.00001 0.00000 -1.77934 Y7 0.01842 0.00000 -0.00004 0.00000 -0.00004 0.01838 Z7 3.85228 0.00000 0.00001 -0.00001 0.00000 3.85228 X8 2.62653 0.00000 0.00000 0.00001 0.00000 2.62653 Y8 -0.01633 0.00000 0.00004 0.00000 0.00004 -0.01628 Z8 -3.33390 0.00000 0.00000 0.00000 0.00000 -3.33390 X9 4.27820 0.00000 0.00000 0.00000 0.00000 4.27820 Y9 0.02895 0.00000 -0.00006 -0.00001 -0.00007 0.02888 Z9 -0.19610 0.00000 0.00000 0.00001 0.00001 -0.19609 Item Value Threshold Pt 1 Converged? Maximum Force 0.000000 0.000225 YES RMS Force 0.000000 0.000150 YES Maximum Displacement 0.000068 0.000900 YES RMS Displacement 0.000022 0.000600 YES Predicted change in energy= 2.826059D-12 Optimization completed. -- Optimized point # 1 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0048 -DE/DX = 0.0 ! ! Y1 0.0005 -DE/DX = 0.0 ! ! Z1 0.0027 -DE/DX = 0.0 ! ! X2 0.0038 -DE/DX = 0.0 ! ! Y2 0.0001 -DE/DX = 0.0 ! ! Z2 1.4923 -DE/DX = 0.0 ! ! X3 1.3319 -DE/DX = 0.0 ! ! Y3 0.0008 -DE/DX = 0.0 ! ! Z3 -0.6739 -DE/DX = 0.0 ! ! X4 -0.5934 -DE/DX = 0.0 ! ! Y4 -0.8673 -DE/DX = 0.0 ! ! Z4 -0.3647 -DE/DX = 0.0 ! ! X5 -0.5941 -DE/DX = 0.0 ! ! Y5 0.8682 -DE/DX = 0.0 ! ! Z5 -0.3637 -DE/DX = 0.0 ! ! X6 0.9346 -DE/DX = 0.0 ! ! Y6 -0.0146 -DE/DX = 0.0 ! ! Z6 2.0645 -DE/DX = 0.0 ! ! X7 -0.9416 -DE/DX = 0.0 ! ! Y7 0.0097 -DE/DX = 0.0 ! ! Z7 2.0385 -DE/DX = 0.0 ! ! X8 1.3899 -DE/DX = 0.0 ! ! Y8 -0.0086 -DE/DX = 0.0 ! ! Z8 -1.7642 -DE/DX = 0.0 ! ! X9 2.2639 -DE/DX = 0.0 ! ! Y9 0.0153 -DE/DX = 0.0 ! ! Z9 -0.1038 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.19237 NET REACTION COORDINATE UP TO THIS POINT = 0.04972 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Fri Mar 20 14:41:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.005285 0.000501 0.002478 2 2 C 0 0.002718 -0.000035 1.492055 3 3 C 0 1.332603 0.000994 -0.673426 4 4 H 0 -0.592545 -0.867262 -0.365665 5 5 H 0 -0.593726 0.868234 -0.363771 6 6 H 0 0.931974 -0.029845 2.065798 7 7 H 0 -0.943242 0.019537 2.036809 8 8 H 0 1.391014 -0.018275 -1.763630 9 9 H 0 2.264383 0.030205 -0.103168 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005285 0.000501 0.002478 2 6 0 0.002718 -0.000035 1.492055 3 6 0 1.332603 0.000994 -0.673426 4 1 0 -0.592545 -0.867262 -0.365665 5 1 0 -0.593726 0.868234 -0.363771 6 1 0 0.931974 -0.029845 2.065798 7 1 0 -0.943242 0.019537 2.036809 8 1 0 1.391014 -0.018275 -1.763630 9 1 0 2.264383 0.030205 -0.103168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489579 0.000000 3 C 1.489504 2.541241 0.000000 4 H 1.116218 2.134841 2.134193 0.000000 5 H 1.116205 2.133947 2.135120 1.735498 0.000000 6 H 2.262070 1.092513 2.768538 2.989555 3.006179 7 H 2.244675 1.091778 3.539094 2.584818 2.570065 8 H 2.244937 3.539377 1.091938 2.570913 2.585479 9 H 2.261763 2.767812 1.092822 3.006059 2.989816 6 7 8 9 6 H 0.000000 7 H 1.876090 0.000000 8 H 3.856861 4.460216 0.000000 9 H 2.546239 3.855966 1.876768 0.000000 Interatomic angles: C2-C1-C3=117.0851 C2-C1-H4=109.1844 C3-C1-H4=109.1391 C2-H4-C3= 73.0642 C2-C1-H5=109.1156 C3-C1-H5=109.2121 C2-H5-C3= 73.0635 H4-C1-H5=102.0473 C2-H5-H4= 66.0383 C3-H4-H5= 66.0425 C1-C2-H6=121.5809 C3-C1-H6= 92.8003 C3-C2-H6= 90.1374 H4-C1-H6=120.6516 H4-C2-H6=133.084 H4-C3-H6= 73.8744 H5-C1-H6=121.9761 H5-C2-H6=134.8741 H5-C3-H6= 74.3639 H5-H4-H6= 73.7007 C1-C2-H7=120.0295 C3-C1-H7=141.9812 C3-C2-H7=151.474 H4-C1-H7= 94.5414 H4-C2-H7=101.5301 C3-H4-H7= 96.7099 H5-C1-H7= 93.67 H5-C2-H7=100.6299 C3-H5-H7= 97.1248 H4-H5-H7= 70.7851 C1-H7-H6= 65.8837 H6-C2-H7=118.3867 C3-H6-H7= 97.4152 H4-H7-H6= 82.5142 H5-H7-H6= 83.5229 C2-C1-H8=141.9773 C1-C3-H8=120.0476 C2-C3-H8=151.4942 H4-C1-H8= 93.7057 C2-H4-H8= 97.1173 H4-C3-H8=100.664 H5-C1-H8= 94.567 C2-H5-H8= 96.7071 H5-C3-H8=101.5503 H5-H4-H8= 70.7853 H6-C1-H8=117.6844 H6-C3-H8=174.4934 H6-H4-H8= 87.4957 H6-H5-H8= 86.8786 H7-C1-H8=166.8797 H7-H4-H8=119.7877 H7-H5-H8=119.7948 C2-C1-H9= 92.7762 C1-C3-H9=121.5347 C2-C3-H9= 90.0889 H4-C1-H9=121.9891 H4-C2-H9= 74.3802 H4-C3-H9=134.809 H5-C1-H9=120.6959 H5-C2-H9= 73.9017 H5-C3-H9=133.0567 H4-H5-H9= 73.6891 H6-C1-H9= 68.5063 C2-H6-H9= 89.8338 C3-H9-H6= 89.8683 H4-H6-H9= 65.206 H5-H9-H6= 65.2049 H7-C1-H9=117.6643 H7-C2-H9=174.4865 H7-H4-H9= 86.8675 H7-H5-H9= 87.4798 H7-H6-H9=120.6145 C1-H8-H9= 65.8579 C2-H9-H8= 97.4338 H8-C3-H9=118.415 H4-H8-H9= 83.4818 H5-H8-H9= 82.4926 H6-H9-H8=120.6325 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3631525 9.4363146 7.9350107 Leave Link 202 at Fri Mar 20 14:41:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0631773306 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 20 14:41:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 20 14:41:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 14:42:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9847 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -117.832816499517 Leave Link 401 at Fri Mar 20 14:42:02 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803063709446 DIIS: error= 5.49D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803063709446 IErMin= 1 ErrMin= 5.49D-04 ErrMax= 5.49D-04 EMaxC= 1.00D-01 BMatC= 8.70D-05 BMatP= 8.70D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.49D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=3.25D-03 OVMax= 3.80D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803119236032 Delta-E= -0.000055526586 Rises=F Damp=F DIIS: error= 8.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803119236032 IErMin= 2 ErrMin= 8.43D-05 ErrMax= 8.43D-05 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 8.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D+00 0.113D+01 Coeff: -0.128D+00 0.113D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=5.19D-04 DE=-5.55D-05 OVMax= 9.43D-04 Cycle 3 Pass 0 IDiag 1: E= -117.803122339517 Delta-E= -0.000003103485 Rises=F Damp=F DIIS: error= 2.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803122339517 IErMin= 3 ErrMin= 2.73D-05 ErrMax= 2.73D-05 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 2.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-01-0.341D+00 0.132D+01 Coeff: 0.193D-01-0.341D+00 0.132D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.98D-04 DE=-3.10D-06 OVMax= 2.69D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803122518944 Delta-E= -0.000000179428 Rises=F Damp=F DIIS: error= 5.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803122518944 IErMin= 4 ErrMin= 5.71D-06 ErrMax= 5.71D-06 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.793D-02-0.114D+00 0.357D+00 0.750D+00 Coeff: 0.793D-02-0.114D+00 0.357D+00 0.750D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.79D-05 DE=-1.79D-07 OVMax= 2.65D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803154421382 Delta-E= -0.000031902438 Rises=F Damp=F DIIS: error= 6.05D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803154421382 IErMin= 1 ErrMin= 6.05D-06 ErrMax= 6.05D-06 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.79D-05 DE=-3.19D-05 OVMax= 3.64D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803154426668 Delta-E= -0.000000005286 Rises=F Damp=F DIIS: error= 3.88D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803154426668 IErMin= 2 ErrMin= 3.88D-06 ErrMax= 3.88D-06 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D+00 0.725D+00 Coeff: 0.275D+00 0.725D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.34D-07 MaxDP=1.11D-05 DE=-5.29D-09 OVMax= 1.44D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803154427561 Delta-E= -0.000000000893 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803154427561 IErMin= 3 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 4.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-01 0.355D+00 0.673D+00 Coeff: -0.284D-01 0.355D+00 0.673D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=4.52D-06 DE=-8.93D-10 OVMax= 5.25D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803154427968 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803154427968 IErMin= 4 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 9.38D-12 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.946D-01 0.193D+00 0.724D+00 Coeff: -0.109D-01 0.946D-01 0.193D+00 0.724D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=6.38D-07 DE=-4.07D-10 OVMax= 6.95D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803154427970 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.76D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803154427970 IErMin= 5 ErrMin= 8.76D-08 ErrMax= 8.76D-08 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 9.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.905D-03-0.507D-02-0.581D-02 0.283D+00 0.729D+00 Coeff: -0.905D-03-0.507D-02-0.581D-02 0.283D+00 0.729D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.61D-07 DE=-2.44D-12 OVMax= 4.55D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803154427971 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.67D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803154427971 IErMin= 6 ErrMin= 2.67D-08 ErrMax= 2.67D-08 EMaxC= 1.00D-01 BMatC= 1.89D-13 BMatP= 1.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.166D-01-0.331D-01-0.405D-01 0.193D+00 0.896D+00 Coeff: 0.147D-02-0.166D-01-0.331D-01-0.405D-01 0.193D+00 0.896D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.35D-09 MaxDP=1.26D-07 DE=-1.28D-12 OVMax= 1.61D-07 SCF Done: E(UB+HF-LYP) = -117.803154428 A.U. after 10 cycles Convg = 0.5349D-08 -V/T = 2.0085 S**2 = 0.9846 KE= 1.168076179062D+02 PE=-4.102570610984D+02 EE= 1.065831114336D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9846, after 0.0524 Leave Link 502 at Fri Mar 20 14:42:19 2009, MaxMem= 157286400 cpu: 15.5 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 20 14:42:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 20 14:42:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 20 14:42:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 20 14:43:27 2009, MaxMem= 157286400 cpu: 63.2 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 9 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.39D-15 Conv= 1.00D-12. Inverted reduced A of dimension 173 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 14:44:23 2009, MaxMem= 157286400 cpu: 55.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 20 14:44:25 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 20 14:44:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Mar 20 14:45:19 2009, MaxMem= 157286400 cpu: 51.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30381191D-01-8.22885272D-05-8.00178194D-02 Polarizability= 3.62198827D+01-6.03396073D-02 2.18609162D+01 -2.62450610D+00 9.42726532D-02 3.88811101D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060905 -0.000000560 0.000000066 2 6 -0.000051634 -0.000001638 -0.000069829 3 6 0.000108687 0.000005625 0.000035828 4 1 0.000008860 0.000002206 -0.000011374 5 1 0.000008457 -0.000001636 -0.000011525 6 1 0.000132082 -0.000031970 0.000026941 7 1 -0.000086810 0.000020111 0.000052477 8 1 0.000014032 -0.000017363 0.000022756 9 1 -0.000072769 0.000025224 -0.000045341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132082 RMS 0.000048570 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000061( 1) -0.000001( 10) 0.000000( 19) 2 C -0.000052( 2) -0.000002( 11) -0.000070( 20) 3 C 0.000109( 3) 0.000006( 12) 0.000036( 21) 4 H 0.000009( 4) 0.000002( 13) -0.000011( 22) 5 H 0.000008( 5) -0.000002( 14) -0.000012( 23) 6 H 0.000132( 6) -0.000032( 15) 0.000027( 24) 7 H -0.000087( 7) 0.000020( 16) 0.000052( 25) 8 H 0.000014( 8) -0.000017( 17) 0.000023( 26) 9 H -0.000073( 9) 0.000025( 18) -0.000045( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000132082 RMS 0.000048570 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480256D+00 2 -0.534225D-04 0.420392D+00 3 -0.794220D-02 -0.133928D-04 0.488189D+00 4 -0.779609D-01 0.900711D-03 -0.963161D-03 0.630967D+00 5 0.134094D-02 -0.382963D-01 0.226422D-03 -0.154475D-01 0.440622D-01 6 0.731472D-02 0.441481D-03 -0.237573D+00 0.243345D-02 -0.191173D-02 7 -0.202349D+00 -0.789501D-03 0.703980D-01 -0.427217D-02 -0.170445D-03 8 -0.778701D-03 -0.383195D-01 -0.106174D-02 0.381427D-03 0.174746D-02 9 0.622124D-01 -0.573003D-03 -0.113143D+00 0.339387D-01 -0.339865D-03 10 -0.994340D-01 -0.101857D+00 -0.367624D-01 0.175027D-03 -0.650172D-03 11 -0.976621D-01 -0.175871D+00 -0.596363D-01 0.152808D-02 0.296177D-02 12 -0.374850D-01 -0.629973D-01 -0.619903D-01 -0.167616D-01 -0.188632D-01 13 -0.996351D-01 0.102217D+00 -0.373356D-01 0.106903D-03 0.818789D-03 14 0.973311D-01 -0.175886D+00 0.602192D-01 -0.137026D-02 0.274505D-02 15 -0.367384D-01 0.624417D-01 -0.618214D-01 -0.172862D-01 0.190828D-01 16 0.346362D-02 0.874610D-04 0.473790D-02 -0.267871D+00 0.808622D-02 17 -0.273346D-03 0.571955D-02 -0.174907D-03 0.847586D-02 -0.579775D-02 18 -0.211572D-01 0.873046D-03 -0.753358D-02 -0.128533D+00 0.426542D-02 19 0.359399D-02 -0.119720D-03 -0.526709D-02 -0.277210D+00 0.590153D-02 20 -0.613535D-04 -0.172450D-02 0.157189D-03 0.568106D-02 -0.789049D-02 21 0.267277D-01 -0.398399D-03 -0.677212D-02 0.123308D+00 -0.242849D-02 22 0.404304D-02 0.401677D-03 0.265208D-01 -0.549844D-02 0.785419D-04 23 -0.108245D-03 -0.171254D-02 0.123221D-03 -0.427178D-04 0.934793D-03 24 -0.549354D-02 -0.733947D-04 -0.716756D-02 0.282886D-02 -0.454312D-04 25 -0.119777D-01 -0.787075D-03 -0.133863D-01 0.156375D-02 0.420627D-04 26 0.265104D-03 0.569839D-02 0.160233D-03 -0.106705D-03 -0.466733D-03 27 0.125616D-01 0.299264D-03 0.781252D-02 0.103462D-02 0.140674D-04 6 7 8 9 10 6 0.548103D+00 7 0.370528D-02 0.566172D+00 8 -0.591512D-05 0.844962D-02 0.441149D-01 9 -0.233674D-01 0.346292D-01 0.126680D-01 0.611636D+00 10 -0.343395D-02 -0.224596D-01 -0.173660D-01 -0.586262D-02 0.116400D+00 11 -0.214653D-02 -0.885418D-03 0.274955D-02 0.196986D-02 0.107564D+00 12 -0.181813D-01 0.822601D-02 0.791504D-02 0.471862D-02 0.420967D-01 13 -0.323899D-02 -0.225649D-01 0.170959D-01 -0.526211D-02 0.712392D-02 14 0.166645D-02 0.123738D-02 0.296241D-02 -0.232828D-02 0.117242D-01 15 -0.178595D-01 0.812054D-02 -0.796909D-02 0.457417D-02 0.279705D-02 16 -0.130536D+00 0.145276D-02 -0.366826D-04 0.103660D-02 0.344429D-04 17 0.446197D-02 0.108367D-03 -0.452657D-03 0.608612D-04 -0.140096D-03 18 -0.130356D+00 -0.241452D-02 -0.298441D-04 0.226132D-02 -0.723953D-03 19 0.126186D+00 0.475555D-03 0.551576D-05 -0.201779D-03 0.351682D-03 20 -0.241341D-02 0.382803D-04 0.935841D-03 0.273601D-04 0.416378D-03 21 -0.123479D+00 -0.298099D-02 -0.904879D-04 -0.542123D-02 -0.278242D-03 22 0.482402D-04 -0.541985D-01 -0.487576D-03 0.102687D-01 0.773939D-03 23 -0.244535D-04 -0.405063D-03 -0.790179D-02 -0.603728D-02 0.862417D-03 24 0.554894D-03 0.131963D-01 -0.623521D-02 -0.346029D+00 0.279943D-03 25 -0.247902D-02 -0.262256D+00 -0.726348D-02 -0.130759D+00 -0.296529D-02 26 -0.678535D-04 -0.758321D-02 -0.583621D-02 -0.544763D-02 -0.553542D-03 27 0.215860D-02 -0.132880D+00 -0.519073D-02 -0.135229D+00 0.188756D-02 11 12 13 14 15 11 0.198696D+00 12 0.662835D-01 0.738525D-01 13 -0.117132D-01 0.276085D-02 0.116564D+00 14 -0.268341D-01 0.719311D-02 -0.107738D+00 0.198712D+00 15 -0.720977D-02 0.430619D-02 0.420326D-01 -0.660281D-01 0.737155D-01 16 0.751623D-03 0.310606D-03 0.892387D-04 -0.865375D-03 0.340567D-03 17 -0.155631D-02 -0.485548D-03 0.179207D-03 -0.145246D-02 0.528301D-03 18 0.437632D-03 -0.327998D-02 -0.736831D-03 -0.481556D-03 -0.355473D-02 19 0.387561D-04 0.479535D-03 0.398211D-03 -0.319337D-04 0.468808D-03 20 0.641812D-03 0.717084D-03 -0.532597D-03 0.660692D-03 -0.702712D-03 21 -0.506735D-03 0.685437D-03 -0.262217D-03 0.499536D-03 0.788492D-03 22 -0.443667D-03 -0.444220D-03 0.682467D-03 0.445287D-03 -0.438737D-03 23 0.655721D-03 0.160140D-03 -0.823564D-03 0.637688D-03 -0.503075D-04 24 0.258962D-03 0.384092D-03 0.315243D-03 -0.268548D-03 0.328948D-03 25 0.822010D-03 0.817169D-03 -0.276517D-02 -0.732289D-03 0.703799D-03 26 -0.144309D-02 0.771652D-04 0.496647D-03 -0.154509D-02 -0.927895D-04 27 0.549375D-03 -0.495353D-03 0.172698D-02 -0.471848D-03 -0.477724D-03 16 17 18 19 20 16 0.275442D+00 17 -0.854348D-02 0.153484D-02 18 0.138684D+00 -0.471861D-02 0.133411D+00 19 -0.130213D-01 0.257193D-03 0.132128D-01 0.284723D+00 20 0.532948D-03 0.219692D-02 -0.388194D-03 -0.607112D-02 0.442945D-02 21 -0.138796D-01 0.307797D-03 0.872781D-02 -0.134604D+00 0.258608D-02 22 0.150635D-03 -0.191811D-04 0.331937D-03 0.272628D-03 -0.174341D-04 23 -0.155938D-04 -0.313773D-03 -0.812872D-05 0.264163D-05 0.106483D-02 24 0.142470D-04 -0.103771D-04 0.308470D-03 -0.155314D-03 0.662515D-05 25 0.260296D-03 -0.445295D-04 0.133649D-02 0.416152D-03 0.138362D-04 26 0.287591D-05 0.121640D-03 0.502350D-04 0.171429D-04 -0.314556D-03 27 -0.708175D-03 0.305222D-04 0.151837D-04 -0.119757D-03 0.998199D-05 21 22 23 24 25 21 0.125975D+00 22 0.177319D-02 0.497562D-01 23 0.182647D-04 0.424978D-03 0.447169D-02 24 -0.547843D-03 -0.155757D-01 0.645323D-02 0.360460D+00 25 0.195745D-03 0.401800D-02 0.105148D-03 0.459000D-02 0.273706D+00 26 0.124395D-04 -0.382625D-03 0.216339D-02 -0.858564D-04 0.784432D-02 27 0.442664D-04 -0.224842D-01 -0.634685D-03 -0.829157D-02 0.138981D+00 26 27 26 0.162225D-02 27 0.539406D-02 0.134463D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480256D+00 2 -0.779609D-01 0.630967D+00 3 -0.202349D+00 -0.427217D-02 0.566172D+00 4 -0.994340D-01 0.175027D-03 -0.224596D-01 0.116400D+00 5 -0.996351D-01 0.106903D-03 -0.225649D-01 0.712392D-02 0.116564D+00 6 0.346362D-02 -0.267871D+00 0.145276D-02 0.344429D-04 0.892387D-04 7 0.359399D-02 -0.277210D+00 0.475555D-03 0.351682D-03 0.398211D-03 8 0.404304D-02 -0.549844D-02 -0.541985D-01 0.773939D-03 0.682467D-03 9 -0.119777D-01 0.156375D-02 -0.262256D+00 -0.296529D-02 -0.276517D-02 10 -0.534225D-04 0.900711D-03 -0.789501D-03 -0.101857D+00 0.102217D+00 11 0.134094D-02 -0.154475D-01 -0.170445D-03 -0.650172D-03 0.818789D-03 12 -0.778701D-03 0.381427D-03 0.844962D-02 -0.173660D-01 0.170959D-01 13 -0.976621D-01 0.152808D-02 -0.885418D-03 0.107564D+00 -0.117132D-01 14 0.973311D-01 -0.137026D-02 0.123738D-02 0.117242D-01 -0.107738D+00 15 -0.273346D-03 0.847586D-02 0.108367D-03 -0.140096D-03 0.179207D-03 16 -0.613535D-04 0.568106D-02 0.382803D-04 0.416378D-03 -0.532597D-03 17 -0.108245D-03 -0.427178D-04 -0.405063D-03 0.862417D-03 -0.823564D-03 18 0.265104D-03 -0.106705D-03 -0.758321D-02 -0.553542D-03 0.496647D-03 19 -0.794220D-02 -0.963161D-03 0.703980D-01 -0.367624D-01 -0.373356D-01 20 0.731472D-02 0.243345D-02 0.370528D-02 -0.343395D-02 -0.323899D-02 21 0.622124D-01 0.339387D-01 0.346292D-01 -0.586262D-02 -0.526211D-02 22 -0.374850D-01 -0.167616D-01 0.822601D-02 0.420967D-01 0.276085D-02 23 -0.367384D-01 -0.172862D-01 0.812054D-02 0.279705D-02 0.420326D-01 24 -0.211572D-01 -0.128533D+00 -0.241452D-02 -0.723953D-03 -0.736831D-03 25 0.267277D-01 0.123308D+00 -0.298099D-02 -0.278242D-03 -0.262217D-03 26 -0.549354D-02 0.282886D-02 0.131963D-01 0.279943D-03 0.315243D-03 27 0.125616D-01 0.103462D-02 -0.132880D+00 0.188756D-02 0.172698D-02 6 7 8 9 10 6 0.275442D+00 7 -0.130213D-01 0.284723D+00 8 0.150635D-03 0.272628D-03 0.497562D-01 9 0.260296D-03 0.416152D-03 0.401800D-02 0.273706D+00 10 0.874610D-04 -0.119720D-03 0.401677D-03 -0.787075D-03 0.420392D+00 11 0.808622D-02 0.590153D-02 0.785419D-04 0.420627D-04 -0.382963D-01 12 -0.366826D-04 0.551576D-05 -0.487576D-03 -0.726348D-02 -0.383195D-01 13 0.751623D-03 0.387561D-04 -0.443667D-03 0.822010D-03 -0.175871D+00 14 -0.865375D-03 -0.319337D-04 0.445287D-03 -0.732289D-03 -0.175886D+00 15 -0.854348D-02 0.257193D-03 -0.191811D-04 -0.445295D-04 0.571955D-02 16 0.532948D-03 -0.607112D-02 -0.174341D-04 0.138362D-04 -0.172450D-02 17 -0.155938D-04 0.264163D-05 0.424978D-03 0.105148D-03 -0.171254D-02 18 0.287591D-05 0.171429D-04 -0.382625D-03 0.784432D-02 0.569839D-02 19 0.473790D-02 -0.526709D-02 0.265208D-01 -0.133863D-01 -0.133928D-04 20 -0.130536D+00 0.126186D+00 0.482402D-04 -0.247902D-02 0.441481D-03 21 0.103660D-02 -0.201779D-03 0.102687D-01 -0.130759D+00 -0.573003D-03 22 0.310606D-03 0.479535D-03 -0.444220D-03 0.817169D-03 -0.629973D-01 23 0.340567D-03 0.468808D-03 -0.438737D-03 0.703799D-03 0.624417D-01 24 0.138684D+00 0.132128D-01 0.331937D-03 0.133649D-02 0.873046D-03 25 -0.138796D-01 -0.134604D+00 0.177319D-02 0.195745D-03 -0.398399D-03 26 0.142470D-04 -0.155314D-03 -0.155757D-01 0.459000D-02 -0.733947D-04 27 -0.708175D-03 -0.119757D-03 -0.224842D-01 0.138981D+00 0.299264D-03 11 12 13 14 15 11 0.440622D-01 12 0.174746D-02 0.441149D-01 13 0.296177D-02 0.274955D-02 0.198696D+00 14 0.274505D-02 0.296241D-02 -0.268341D-01 0.198712D+00 15 -0.579775D-02 -0.452657D-03 -0.155631D-02 -0.145246D-02 0.153484D-02 16 -0.789049D-02 0.935841D-03 0.641812D-03 0.660692D-03 0.219692D-02 17 0.934793D-03 -0.790179D-02 0.655721D-03 0.637688D-03 -0.313773D-03 18 -0.466733D-03 -0.583621D-02 -0.144309D-02 -0.154509D-02 0.121640D-03 19 0.226422D-03 -0.106174D-02 -0.596363D-01 0.602192D-01 -0.174907D-03 20 -0.191173D-02 -0.591512D-05 -0.214653D-02 0.166645D-02 0.446197D-02 21 -0.339865D-03 0.126680D-01 0.196986D-02 -0.232828D-02 0.608612D-04 22 -0.188632D-01 0.791504D-02 0.662835D-01 0.719311D-02 -0.485548D-03 23 0.190828D-01 -0.796909D-02 -0.720977D-02 -0.660281D-01 0.528301D-03 24 0.426542D-02 -0.298441D-04 0.437632D-03 -0.481556D-03 -0.471861D-02 25 -0.242849D-02 -0.904879D-04 -0.506735D-03 0.499536D-03 0.307797D-03 26 -0.454312D-04 -0.623521D-02 0.258962D-03 -0.268548D-03 -0.103771D-04 27 0.140674D-04 -0.519073D-02 0.549375D-03 -0.471848D-03 0.305222D-04 16 17 18 19 20 16 0.442945D-02 17 0.106483D-02 0.447169D-02 18 -0.314556D-03 0.216339D-02 0.162225D-02 19 0.157189D-03 0.123221D-03 0.160233D-03 0.488189D+00 20 -0.241341D-02 -0.244535D-04 -0.678535D-04 -0.237573D+00 0.548103D+00 21 0.273601D-04 -0.603728D-02 -0.544763D-02 -0.113143D+00 -0.233674D-01 22 0.717084D-03 0.160140D-03 0.771652D-04 -0.619903D-01 -0.181813D-01 23 -0.702712D-03 -0.503075D-04 -0.927895D-04 -0.618214D-01 -0.178595D-01 24 -0.388194D-03 -0.812872D-05 0.502350D-04 -0.753358D-02 -0.130356D+00 25 0.258608D-02 0.182647D-04 0.124395D-04 -0.677212D-02 -0.123479D+00 26 0.662515D-05 0.645323D-02 -0.858564D-04 -0.716756D-02 0.554894D-03 27 0.998199D-05 -0.634685D-03 0.539406D-02 0.781252D-02 0.215860D-02 21 22 23 24 25 21 0.611636D+00 22 0.471862D-02 0.738525D-01 23 0.457417D-02 0.430619D-02 0.737155D-01 24 0.226132D-02 -0.327998D-02 -0.355473D-02 0.133411D+00 25 -0.542123D-02 0.685437D-03 0.788492D-03 0.872781D-02 0.125975D+00 26 -0.346029D+00 0.384092D-03 0.328948D-03 0.308470D-03 -0.547843D-03 27 -0.135229D+00 -0.495353D-03 -0.477724D-03 0.151837D-04 0.442664D-04 26 27 26 0.360460D+00 27 -0.829157D-02 0.134463D+00 Leave Link 716 at Fri Mar 20 14:45:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48026 Y1 -0.00005 0.42039 Z1 -0.00794 -0.00001 0.48819 X2 -0.07796 0.00090 -0.00096 0.63097 Y2 0.00134 -0.03830 0.00023 -0.01545 0.04406 Z2 0.00731 0.00044 -0.23757 0.00243 -0.00191 X3 -0.20235 -0.00079 0.07040 -0.00427 -0.00017 Y3 -0.00078 -0.03832 -0.00106 0.00038 0.00175 Z3 0.06221 -0.00057 -0.11314 0.03394 -0.00034 X4 -0.09943 -0.10186 -0.03676 0.00018 -0.00065 Y4 -0.09766 -0.17587 -0.05964 0.00153 0.00296 Z4 -0.03749 -0.06300 -0.06199 -0.01676 -0.01886 X5 -0.09964 0.10222 -0.03734 0.00011 0.00082 Y5 0.09733 -0.17589 0.06022 -0.00137 0.00275 Z5 -0.03674 0.06244 -0.06182 -0.01729 0.01908 X6 0.00346 0.00009 0.00474 -0.26787 0.00809 Y6 -0.00027 0.00572 -0.00017 0.00848 -0.00580 Z6 -0.02116 0.00087 -0.00753 -0.12853 0.00427 X7 0.00359 -0.00012 -0.00527 -0.27721 0.00590 Y7 -0.00006 -0.00172 0.00016 0.00568 -0.00789 Z7 0.02673 -0.00040 -0.00677 0.12331 -0.00243 X8 0.00404 0.00040 0.02652 -0.00550 0.00008 Y8 -0.00011 -0.00171 0.00012 -0.00004 0.00093 Z8 -0.00549 -0.00007 -0.00717 0.00283 -0.00005 X9 -0.01198 -0.00079 -0.01339 0.00156 0.00004 Y9 0.00027 0.00570 0.00016 -0.00011 -0.00047 Z9 0.01256 0.00030 0.00781 0.00103 0.00001 Z2 X3 Y3 Z3 X4 Z2 0.54810 X3 0.00371 0.56617 Y3 -0.00001 0.00845 0.04411 Z3 -0.02337 0.03463 0.01267 0.61164 X4 -0.00343 -0.02246 -0.01737 -0.00586 0.11640 Y4 -0.00215 -0.00089 0.00275 0.00197 0.10756 Z4 -0.01818 0.00823 0.00792 0.00472 0.04210 X5 -0.00324 -0.02256 0.01710 -0.00526 0.00712 Y5 0.00167 0.00124 0.00296 -0.00233 0.01172 Z5 -0.01786 0.00812 -0.00797 0.00457 0.00280 X6 -0.13054 0.00145 -0.00004 0.00104 0.00003 Y6 0.00446 0.00011 -0.00045 0.00006 -0.00014 Z6 -0.13036 -0.00241 -0.00003 0.00226 -0.00072 X7 0.12619 0.00048 0.00001 -0.00020 0.00035 Y7 -0.00241 0.00004 0.00094 0.00003 0.00042 Z7 -0.12348 -0.00298 -0.00009 -0.00542 -0.00028 X8 0.00005 -0.05420 -0.00049 0.01027 0.00077 Y8 -0.00002 -0.00041 -0.00790 -0.00604 0.00086 Z8 0.00055 0.01320 -0.00624 -0.34603 0.00028 X9 -0.00248 -0.26226 -0.00726 -0.13076 -0.00297 Y9 -0.00007 -0.00758 -0.00584 -0.00545 -0.00055 Z9 0.00216 -0.13288 -0.00519 -0.13523 0.00189 Y4 Z4 X5 Y5 Z5 Y4 0.19870 Z4 0.06628 0.07385 X5 -0.01171 0.00276 0.11656 Y5 -0.02683 0.00719 -0.10774 0.19871 Z5 -0.00721 0.00431 0.04203 -0.06603 0.07372 X6 0.00075 0.00031 0.00009 -0.00087 0.00034 Y6 -0.00156 -0.00049 0.00018 -0.00145 0.00053 Z6 0.00044 -0.00328 -0.00074 -0.00048 -0.00355 X7 0.00004 0.00048 0.00040 -0.00003 0.00047 Y7 0.00064 0.00072 -0.00053 0.00066 -0.00070 Z7 -0.00051 0.00069 -0.00026 0.00050 0.00079 X8 -0.00044 -0.00044 0.00068 0.00045 -0.00044 Y8 0.00066 0.00016 -0.00082 0.00064 -0.00005 Z8 0.00026 0.00038 0.00032 -0.00027 0.00033 X9 0.00082 0.00082 -0.00277 -0.00073 0.00070 Y9 -0.00144 0.00008 0.00050 -0.00155 -0.00009 Z9 0.00055 -0.00050 0.00173 -0.00047 -0.00048 X6 Y6 Z6 X7 Y7 X6 0.27544 Y6 -0.00854 0.00153 Z6 0.13868 -0.00472 0.13341 X7 -0.01302 0.00026 0.01321 0.28472 Y7 0.00053 0.00220 -0.00039 -0.00607 0.00443 Z7 -0.01388 0.00031 0.00873 -0.13460 0.00259 X8 0.00015 -0.00002 0.00033 0.00027 -0.00002 Y8 -0.00002 -0.00031 -0.00001 0.00000 0.00106 Z8 0.00001 -0.00001 0.00031 -0.00016 0.00001 X9 0.00026 -0.00004 0.00134 0.00042 0.00001 Y9 0.00000 0.00012 0.00005 0.00002 -0.00031 Z9 -0.00071 0.00003 0.00002 -0.00012 0.00001 Z7 X8 Y8 Z8 X9 Z7 0.12597 X8 0.00177 0.04976 Y8 0.00002 0.00042 0.00447 Z8 -0.00055 -0.01558 0.00645 0.36046 X9 0.00020 0.00402 0.00011 0.00459 0.27371 Y9 0.00001 -0.00038 0.00216 -0.00009 0.00784 Z9 0.00004 -0.02248 -0.00063 -0.00829 0.13898 Y9 Z9 Y9 0.00162 Z9 0.00539 0.13446 ANGLE THETA= 101.07600 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 23 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00999 -0.00002 0.00000 -0.00058 -0.00058 0.00940 Y1 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 Z1 0.00468 0.00000 0.00000 -0.00008 -0.00008 0.00461 X2 0.00514 -0.00001 0.00000 0.00071 0.00071 0.00585 Y2 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00006 Z2 2.81958 -0.00002 0.00000 0.00002 0.00002 2.81959 X3 2.51826 0.00003 0.00000 -0.00031 -0.00031 2.51794 Y3 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Z3 -1.27259 0.00001 0.00000 0.00005 0.00005 -1.27254 X4 -1.11975 0.00001 0.00000 -0.00043 -0.00043 -1.12018 Y4 -1.63889 0.00000 0.00000 -0.00007 -0.00007 -1.63896 Z4 -0.69101 -0.00001 0.00000 -0.00007 -0.00007 -0.69108 X5 -1.12198 0.00001 0.00000 -0.00044 -0.00044 -1.12242 Y5 1.64073 0.00000 0.00000 0.00005 0.00005 1.64078 Z5 -0.68743 -0.00001 0.00000 -0.00010 -0.00010 -0.68753 X6 1.76117 0.00014 0.00000 0.00221 0.00221 1.76339 Y6 -0.05640 -0.00001 0.00000 -0.00037 -0.00037 -0.05677 Z6 3.90379 0.00002 0.00000 -0.00175 -0.00175 3.90204 X7 -1.78247 -0.00008 0.00000 0.00137 0.00137 -1.78110 Y7 0.03692 0.00000 0.00000 0.00023 0.00023 0.03715 Z7 3.84901 0.00006 0.00000 0.00167 0.00167 3.85068 X8 2.62864 0.00001 0.00000 0.00021 0.00021 2.62885 Y8 -0.03453 0.00000 0.00000 -0.00022 -0.00022 -0.03476 Z8 -3.33278 0.00002 0.00000 0.00014 0.00014 -3.33264 X9 4.27906 -0.00007 0.00000 -0.00071 -0.00071 4.27835 Y9 0.05708 0.00000 0.00000 0.00034 0.00034 0.05742 Z9 -0.19496 -0.00005 0.00000 0.00024 0.00024 -0.19472 Item Value Threshold Pt 2 Converged? Maximum Force 0.000136 0.000225 YES RMS Force 0.000038 0.000150 YES Maximum Displacement 0.002211 0.000900 NO RMS Displacement 0.000744 0.000600 NO Predicted change in energy=-1.127646D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Fri Mar 20 14:45:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004975 0.000501 0.002437 2 2 C 0 0.003094 -0.000034 1.492064 3 3 C 0 1.332439 0.000995 -0.673399 4 4 H 0 -0.592773 -0.867299 -0.365704 5 5 H 0 -0.593959 0.868263 -0.363824 6 6 H 0 0.933143 -0.030041 2.064872 7 7 H 0 -0.942518 0.019659 2.037694 8 8 H 0 1.391126 -0.018393 -1.763558 9 9 H 0 2.264007 0.030386 -0.103043 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004975 0.000501 0.002437 2 6 0 0.003094 -0.000034 1.492064 3 6 0 1.332439 0.000995 -0.673399 4 1 0 -0.592773 -0.867299 -0.365704 5 1 0 -0.593959 0.868263 -0.363824 6 1 0 0.933143 -0.030041 2.064872 7 1 0 -0.942518 0.019659 2.037694 8 1 0 1.391126 -0.018393 -1.763558 9 1 0 2.264007 0.030386 -0.103043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489628 0.000000 3 C 1.489602 2.540943 0.000000 4 H 1.116202 2.135067 2.134257 0.000000 5 H 1.116190 2.134182 2.135181 1.735563 0.000000 6 H 2.261872 1.092704 2.767405 2.989502 3.006252 7 H 2.245079 1.091916 3.539181 2.585602 2.570780 8 H 2.245109 3.539216 1.091910 2.571088 2.585725 9 H 2.261690 2.767132 1.092698 3.005998 2.989650 6 7 8 9 6 H 0.000000 7 H 1.876517 0.000000 8 H 3.855744 4.460590 0.000000 9 H 2.544544 3.855473 1.876596 0.000000 Interatomic angles: C2-C1-C3=117.0539 C2-C1-H4=109.1996 C3-C1-H4=109.1383 C2-H4-C3= 73.0485 C2-C1-H5=109.1315 C3-C1-H5=109.211 C2-H5-C3= 73.0477 H4-C1-H5=102.0546 C2-H5-H4= 66.0399 C3-H4-H5= 66.0422 C1-C2-H6=121.5435 C3-C1-H6= 92.7521 C3-C2-H6= 90.0839 H4-C1-H6=120.6631 H4-C2-H6=133.0405 H4-C3-H6= 73.8969 H5-C1-H6=121.9981 H5-C2-H6=134.841 H5-C3-H6= 74.3903 H5-H4-H6= 73.7041 C1-C2-H7=120.052 C3-C1-H7=141.9424 C3-C2-H7=151.5125 H4-C1-H7= 94.5667 H4-C2-H7=101.5623 C3-H4-H7= 96.6883 H5-C1-H7= 93.6911 H5-C2-H7=100.6569 C3-H5-H7= 97.1052 H4-H5-H7= 70.7925 C1-H7-H6= 65.862 H6-C2-H7=118.4016 C3-H6-H7= 97.446 H4-H7-H6= 82.4826 H5-H7-H6= 83.4972 C2-C1-H8=141.9407 C1-C3-H8=120.0573 C2-C3-H8=151.5188 H4-C1-H8= 93.7073 C2-H4-H8= 97.1002 H4-C3-H8=100.6726 H5-C1-H8= 94.5728 C2-H5-H8= 96.6878 H5-C3-H8=101.5638 H5-H4-H8= 70.7884 H6-C1-H8=117.6306 H6-C3-H8=174.5274 H6-H4-H8= 87.4615 H6-H5-H8= 86.8409 H7-C1-H8=166.8356 H7-H4-H8=119.7675 H7-H5-H8=119.7746 C2-C1-H9= 92.7457 C1-C3-H9=121.5292 C2-C3-H9= 90.0685 H4-C1-H9=121.9907 H4-C2-H9= 74.3902 H4-C3-H9=134.8074 H5-C1-H9=120.6892 H5-C2-H9= 73.9084 H5-C3-H9=133.0449 H4-H5-H9= 73.691 H6-C1-H9= 68.459 C2-H6-H9= 89.8796 C3-H9-H6= 89.8953 H4-H6-H9= 65.2235 H5-H9-H6= 65.2275 H7-C1-H9=117.6262 H7-C2-H9=174.5234 H7-H4-H9= 86.8407 H7-H5-H9= 87.4562 H7-H6-H9=120.6518 C1-H8-H9= 65.8541 C2-H9-H8= 97.4545 H8-C3-H9=118.4108 H4-H8-H9= 83.4779 H5-H8-H9= 82.483 H6-H9-H8=120.6629 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3454638 9.4383652 7.9357399 Leave Link 202 at Fri Mar 20 14:45:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0625632116 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 20 14:45:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 20 14:45:25 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 14:45:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9846 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -117.832757267134 Leave Link 401 at Fri Mar 20 14:45:28 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803122491510 DIIS: error= 3.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803122491510 IErMin= 1 ErrMin= 3.66D-05 ErrMax= 3.66D-05 EMaxC= 1.00D-01 BMatC= 4.82D-07 BMatP= 4.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.93D-06 MaxDP=1.51D-04 OVMax= 1.48D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 2 Pass 1 IDiag 1: E= -117.803154556500 Delta-E= -0.000032064990 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803154556500 IErMin= 1 ErrMin= 6.10D-06 ErrMax= 6.10D-06 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 2.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.93D-06 MaxDP=1.51D-04 DE=-3.21D-05 OVMax= 5.83D-05 Cycle 3 Pass 1 IDiag 1: E= -117.803154563845 Delta-E= -0.000000007345 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803154563845 IErMin= 2 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 3.26D-09 BMatP= 2.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D+00 0.799D+00 Coeff: 0.201D+00 0.799D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.65D-07 MaxDP=1.65D-05 DE=-7.34D-09 OVMax= 2.15D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803154564476 Delta-E= -0.000000000631 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803154564476 IErMin= 3 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 3.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.392D+00 0.626D+00 Coeff: -0.183D-01 0.392D+00 0.626D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=8.90D-06 DE=-6.31D-10 OVMax= 8.69D-06 Cycle 5 Pass 1 IDiag 1: E= -117.803154564883 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803154564883 IErMin= 4 ErrMin= 2.97D-07 ErrMax= 2.97D-07 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.854D-01 0.176D+00 0.752D+00 Coeff: -0.136D-01 0.854D-01 0.176D+00 0.752D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.37D-08 MaxDP=4.92D-07 DE=-4.07D-10 OVMax= 1.61D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803154564891 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 6.92D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803154564891 IErMin= 5 ErrMin= 6.92D-08 ErrMax= 6.92D-08 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-03-0.182D-01-0.311D-01 0.607D-01 0.988D+00 Coeff: 0.382D-03-0.182D-01-0.311D-01 0.607D-01 0.988D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=3.45D-07 DE=-7.99D-12 OVMax= 1.23D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803154564892 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803154564892 IErMin= 6 ErrMin= 3.91D-08 ErrMax= 3.91D-08 EMaxC= 1.00D-01 BMatC= 6.57D-13 BMatP= 1.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.214D-01-0.404D-01-0.750D-01 0.490D+00 0.645D+00 Coeff: 0.193D-02-0.214D-01-0.404D-01-0.750D-01 0.490D+00 0.645D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.34D-09 MaxDP=1.95D-07 DE=-1.05D-12 OVMax= 2.44D-07 SCF Done: E(UB+HF-LYP) = -117.803154565 A.U. after 7 cycles Convg = 0.7342D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168072668047D+02 PE=-4.102556097059D+02 EE= 1.065826251248D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0524 Leave Link 502 at Fri Mar 20 14:45:42 2009, MaxMem= 157286400 cpu: 13.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 20 14:45:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 20 14:45:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 20 14:45:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 20 14:46:51 2009, MaxMem= 157286400 cpu: 63.2 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 9 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.17D-15 Conv= 1.00D-12. Inverted reduced A of dimension 173 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 14:47:47 2009, MaxMem= 157286400 cpu: 55.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 20 14:47:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 20 14:47:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Mar 20 14:48:42 2009, MaxMem= 157286400 cpu: 51.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30305427D-01-8.33153776D-05-7.99917852D-02 Polarizability= 3.62173823D+01-6.08555857D-02 2.18611117D+01 -2.61905890D+00 9.48648390D-02 3.88757839D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002624 0.000000472 -0.000005996 2 6 -0.000007556 -0.000003732 -0.000004730 3 6 0.000008709 0.000003509 0.000011341 4 1 0.000000795 -0.000000023 -0.000001909 5 1 -0.000000123 0.000000117 -0.000000356 6 1 -0.000000878 -0.000028473 -0.000001157 7 1 -0.000000214 0.000018302 -0.000000105 8 1 0.000002429 -0.000018028 0.000001360 9 1 -0.000000538 0.000027856 0.000001551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028473 RMS 0.000009845 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000003( 1) 0.000000( 10) -0.000006( 19) 2 C -0.000008( 2) -0.000004( 11) -0.000005( 20) 3 C 0.000009( 3) 0.000004( 12) 0.000011( 21) 4 H 0.000001( 4) 0.000000( 13) -0.000002( 22) 5 H 0.000000( 5) 0.000000( 14) 0.000000( 23) 6 H -0.000001( 6) -0.000028( 15) -0.000001( 24) 7 H 0.000000( 7) 0.000018( 16) 0.000000( 25) 8 H 0.000002( 8) -0.000018( 17) 0.000001( 26) 9 H -0.000001( 9) 0.000028( 18) 0.000002( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000028473 RMS 0.000009845 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480155D+00 2 -0.535557D-04 0.420507D+00 3 -0.776179D-02 -0.149600D-04 0.488077D+00 4 -0.779442D-01 0.907125D-03 -0.104822D-02 0.630544D+00 5 0.134915D-02 -0.383133D-01 0.227729D-03 -0.155308D-01 0.441599D-01 6 0.724127D-02 0.442884D-03 -0.237496D+00 0.216216D-02 -0.190708D-02 7 -0.202259D+00 -0.793937D-03 0.703291D-01 -0.427511D-02 -0.171558D-03 8 -0.783832D-03 -0.383343D-01 -0.106821D-02 0.384046D-03 0.174805D-02 9 0.621412D-01 -0.577196D-03 -0.113088D+00 0.339269D-01 -0.342140D-03 10 -0.994309D-01 -0.101862D+00 -0.367591D-01 0.173838D-03 -0.649851D-03 11 -0.976670D-01 -0.175918D+00 -0.596377D-01 0.152991D-02 0.296559D-02 12 -0.374834D-01 -0.630026D-01 -0.620027D-01 -0.167615D-01 -0.188614D-01 13 -0.996329D-01 0.102222D+00 -0.373375D-01 0.105509D-03 0.819241D-03 14 0.973331D-01 -0.175930D+00 0.602261D-01 -0.137221D-02 0.274836D-02 15 -0.367344D-01 0.624460D-01 -0.618363D-01 -0.172895D-01 0.190817D-01 16 0.343859D-02 0.889158D-04 0.472422D-02 -0.267871D+00 0.813137D-02 17 -0.274083D-03 0.572573D-02 -0.175730D-03 0.852299D-02 -0.586117D-02 18 -0.211737D-01 0.879028D-03 -0.754593D-02 -0.128171D+00 0.427809D-02 19 0.360937D-02 -0.120872D-03 -0.527084D-02 -0.276795D+00 0.593097D-02 20 -0.621135D-04 -0.172366D-02 0.157795D-03 0.570937D-02 -0.791523D-02 21 0.267028D-01 -0.400638D-03 -0.676148D-02 0.123313D+00 -0.244535D-02 22 0.404562D-02 0.404189D-03 0.265114D-01 -0.549990D-02 0.790828D-04 23 -0.108502D-03 -0.170797D-02 0.124244D-03 -0.431165D-04 0.933688D-03 24 -0.549364D-02 -0.737941D-04 -0.715486D-02 0.282705D-02 -0.456744D-04 25 -0.119807D-01 -0.791938D-03 -0.133873D-01 0.156160D-02 0.424105D-04 26 0.266776D-03 0.569496D-02 0.160681D-03 -0.107292D-03 -0.465912D-03 27 0.125617D-01 0.301287D-03 0.780805D-02 0.104124D-02 0.141617D-04 6 7 8 9 10 6 0.547833D+00 7 0.372631D-02 0.566209D+00 8 -0.631601D-05 0.850709D-02 0.440858D-01 9 -0.234019D-01 0.347749D-01 0.127541D-01 0.611759D+00 10 -0.343809D-02 -0.224529D-01 -0.173674D-01 -0.586454D-02 0.116393D+00 11 -0.214838D-02 -0.884258D-03 0.275078D-02 0.196829D-02 0.107570D+00 12 -0.181641D-01 0.822362D-02 0.791741D-02 0.472186D-02 0.421004D-01 13 -0.324193D-02 -0.225589D-01 0.170957D-01 -0.526065D-02 0.712571D-02 14 0.166507D-02 0.123829D-02 0.296443D-02 -0.232838D-02 0.117266D-01 15 -0.178396D-01 0.811740D-02 -0.797157D-02 0.457644D-02 0.279728D-02 16 -0.130202D+00 0.145189D-02 -0.369319D-04 0.104734D-02 0.330068D-04 17 0.447615D-02 0.108888D-03 -0.451457D-03 0.611308D-04 -0.139534D-03 18 -0.129983D+00 -0.241985D-02 -0.300007D-04 0.225660D-02 -0.724140D-03 19 0.126185D+00 0.471029D-03 0.547464D-05 -0.203518D-03 0.350424D-03 20 -0.242962D-02 0.386308D-04 0.934611D-03 0.276260D-04 0.414312D-03 21 -0.123655D+00 -0.298045D-02 -0.910927D-04 -0.542060D-02 -0.278852D-03 22 0.499303D-04 -0.542025D-01 -0.489018D-03 0.103507D-01 0.773942D-03 23 -0.246344D-04 -0.406501D-03 -0.789602D-02 -0.607623D-02 0.861810D-03 24 0.550199D-03 0.132649D-01 -0.627541D-02 -0.346082D+00 0.280002D-03 25 -0.248335D-02 -0.262383D+00 -0.731509D-02 -0.130912D+00 -0.296577D-02 26 -0.680709D-04 -0.763665D-02 -0.580194D-02 -0.548724D-02 -0.553762D-03 27 0.215657D-02 -0.133036D+00 -0.522895D-02 -0.135322D+00 0.188698D-02 11 12 13 14 15 11 0.198737D+00 12 0.662867D-01 0.738462D-01 13 -0.117153D-01 0.276104D-02 0.116558D+00 14 -0.268316D-01 0.719149D-02 -0.107743D+00 0.198749D+00 15 -0.720767D-02 0.430626D-02 0.420383D-01 -0.660324D-01 0.737112D-01 16 0.751278D-03 0.306800D-03 0.880456D-04 -0.865725D-03 0.336850D-03 17 -0.155583D-02 -0.484874D-03 0.179117D-03 -0.145147D-02 0.528296D-03 18 0.437069D-03 -0.327936D-02 -0.737241D-03 -0.481390D-03 -0.355601D-02 19 0.377992D-04 0.479929D-03 0.397190D-03 -0.309074D-04 0.469322D-03 20 0.640407D-03 0.716617D-03 -0.531200D-03 0.659363D-03 -0.702365D-03 21 -0.506635D-03 0.684069D-03 -0.262901D-03 0.499449D-03 0.787933D-03 22 -0.443794D-03 -0.444813D-03 0.681858D-03 0.445406D-03 -0.439170D-03 23 0.654861D-03 0.159899D-03 -0.822611D-03 0.636701D-03 -0.494822D-04 24 0.258683D-03 0.383742D-03 0.315467D-03 -0.268306D-03 0.328310D-03 25 0.821623D-03 0.817961D-03 -0.276441D-02 -0.731321D-03 0.703928D-03 26 -0.144228D-02 0.767370D-04 0.496397D-03 -0.154475D-02 -0.924635D-04 27 0.549570D-03 -0.496057D-03 0.172538D-02 -0.471633D-03 -0.478236D-03 16 17 18 19 20 16 0.275450D+00 17 -0.859143D-02 0.159749D-02 18 0.138331D+00 -0.473433D-02 0.133060D+00 19 -0.130048D-01 0.258289D-03 0.132257D-01 0.284280D+00 20 0.535320D-03 0.218743D-02 -0.391043D-03 -0.610066D-02 0.446833D-02 21 -0.138519D-01 0.309167D-03 0.872371D-02 -0.134611D+00 0.260418D-02 22 0.151374D-03 -0.193473D-04 0.332351D-03 0.274575D-03 -0.175351D-04 23 -0.157364D-04 -0.313572D-03 -0.810793D-05 0.260101D-05 0.106320D-02 24 0.155541D-04 -0.104788D-04 0.308706D-03 -0.155405D-03 0.671818D-05 25 0.263167D-03 -0.448842D-04 0.133697D-02 0.417154D-03 0.138782D-04 26 0.294047D-05 0.122849D-03 0.506824D-04 0.173034D-04 -0.314444D-03 27 -0.708174D-03 0.306746D-04 0.154386D-04 -0.119509D-03 0.100934D-04 21 22 23 24 25 21 0.126144D+00 22 0.177329D-02 0.497516D-01 23 0.183972D-04 0.426133D-03 0.446211D-02 24 -0.546506D-03 -0.156479D-01 0.649485D-02 0.360512D+00 25 0.196049D-03 0.402343D-02 0.105923D-03 0.459395D-02 0.273829D+00 26 0.125256D-04 -0.385116D-03 0.216701D-02 -0.865886D-04 0.789940D-02 27 0.444753D-04 -0.224858D-01 -0.638937D-03 -0.829975D-02 0.139134D+00 26 27 26 0.158451D-02 27 0.543374D-02 0.134571D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480155D+00 2 -0.779442D-01 0.630544D+00 3 -0.202259D+00 -0.427511D-02 0.566209D+00 4 -0.994309D-01 0.173838D-03 -0.224529D-01 0.116393D+00 5 -0.996329D-01 0.105509D-03 -0.225589D-01 0.712571D-02 0.116558D+00 6 0.343859D-02 -0.267871D+00 0.145189D-02 0.330068D-04 0.880456D-04 7 0.360937D-02 -0.276795D+00 0.471029D-03 0.350424D-03 0.397190D-03 8 0.404562D-02 -0.549990D-02 -0.542025D-01 0.773942D-03 0.681858D-03 9 -0.119807D-01 0.156160D-02 -0.262383D+00 -0.296577D-02 -0.276441D-02 10 -0.535557D-04 0.907125D-03 -0.793937D-03 -0.101862D+00 0.102222D+00 11 0.134915D-02 -0.155308D-01 -0.171558D-03 -0.649851D-03 0.819241D-03 12 -0.783832D-03 0.384046D-03 0.850709D-02 -0.173674D-01 0.170957D-01 13 -0.976670D-01 0.152991D-02 -0.884258D-03 0.107570D+00 -0.117153D-01 14 0.973331D-01 -0.137221D-02 0.123829D-02 0.117266D-01 -0.107743D+00 15 -0.274083D-03 0.852299D-02 0.108888D-03 -0.139534D-03 0.179117D-03 16 -0.621135D-04 0.570937D-02 0.386308D-04 0.414312D-03 -0.531200D-03 17 -0.108502D-03 -0.431165D-04 -0.406501D-03 0.861810D-03 -0.822611D-03 18 0.266776D-03 -0.107292D-03 -0.763665D-02 -0.553762D-03 0.496397D-03 19 -0.776179D-02 -0.104822D-02 0.703291D-01 -0.367591D-01 -0.373375D-01 20 0.724127D-02 0.216216D-02 0.372631D-02 -0.343809D-02 -0.324193D-02 21 0.621412D-01 0.339269D-01 0.347749D-01 -0.586454D-02 -0.526065D-02 22 -0.374834D-01 -0.167615D-01 0.822362D-02 0.421004D-01 0.276104D-02 23 -0.367344D-01 -0.172895D-01 0.811740D-02 0.279728D-02 0.420383D-01 24 -0.211737D-01 -0.128171D+00 -0.241985D-02 -0.724140D-03 -0.737241D-03 25 0.267028D-01 0.123313D+00 -0.298045D-02 -0.278852D-03 -0.262901D-03 26 -0.549364D-02 0.282705D-02 0.132649D-01 0.280002D-03 0.315467D-03 27 0.125617D-01 0.104124D-02 -0.133036D+00 0.188698D-02 0.172538D-02 6 7 8 9 10 6 0.275450D+00 7 -0.130048D-01 0.284280D+00 8 0.151374D-03 0.274575D-03 0.497516D-01 9 0.263167D-03 0.417154D-03 0.402343D-02 0.273829D+00 10 0.889158D-04 -0.120872D-03 0.404189D-03 -0.791938D-03 0.420507D+00 11 0.813137D-02 0.593097D-02 0.790828D-04 0.424105D-04 -0.383133D-01 12 -0.369319D-04 0.547464D-05 -0.489018D-03 -0.731509D-02 -0.383343D-01 13 0.751278D-03 0.377992D-04 -0.443794D-03 0.821623D-03 -0.175918D+00 14 -0.865725D-03 -0.309074D-04 0.445406D-03 -0.731321D-03 -0.175930D+00 15 -0.859143D-02 0.258289D-03 -0.193473D-04 -0.448842D-04 0.572573D-02 16 0.535320D-03 -0.610066D-02 -0.175351D-04 0.138782D-04 -0.172366D-02 17 -0.157364D-04 0.260101D-05 0.426133D-03 0.105923D-03 -0.170797D-02 18 0.294047D-05 0.173034D-04 -0.385116D-03 0.789940D-02 0.569496D-02 19 0.472422D-02 -0.527084D-02 0.265114D-01 -0.133873D-01 -0.149600D-04 20 -0.130202D+00 0.126185D+00 0.499303D-04 -0.248335D-02 0.442884D-03 21 0.104734D-02 -0.203518D-03 0.103507D-01 -0.130912D+00 -0.577196D-03 22 0.306800D-03 0.479929D-03 -0.444813D-03 0.817961D-03 -0.630026D-01 23 0.336850D-03 0.469322D-03 -0.439170D-03 0.703928D-03 0.624460D-01 24 0.138331D+00 0.132257D-01 0.332351D-03 0.133697D-02 0.879028D-03 25 -0.138519D-01 -0.134611D+00 0.177329D-02 0.196049D-03 -0.400638D-03 26 0.155541D-04 -0.155405D-03 -0.156479D-01 0.459395D-02 -0.737941D-04 27 -0.708174D-03 -0.119509D-03 -0.224858D-01 0.139134D+00 0.301287D-03 11 12 13 14 15 11 0.441599D-01 12 0.174805D-02 0.440858D-01 13 0.296559D-02 0.275078D-02 0.198737D+00 14 0.274836D-02 0.296443D-02 -0.268316D-01 0.198749D+00 15 -0.586117D-02 -0.451457D-03 -0.155583D-02 -0.145147D-02 0.159749D-02 16 -0.791523D-02 0.934611D-03 0.640407D-03 0.659363D-03 0.218743D-02 17 0.933688D-03 -0.789602D-02 0.654861D-03 0.636701D-03 -0.313572D-03 18 -0.465912D-03 -0.580194D-02 -0.144228D-02 -0.154475D-02 0.122849D-03 19 0.227729D-03 -0.106821D-02 -0.596377D-01 0.602261D-01 -0.175730D-03 20 -0.190708D-02 -0.631601D-05 -0.214838D-02 0.166507D-02 0.447615D-02 21 -0.342140D-03 0.127541D-01 0.196829D-02 -0.232838D-02 0.611308D-04 22 -0.188614D-01 0.791741D-02 0.662867D-01 0.719149D-02 -0.484874D-03 23 0.190817D-01 -0.797157D-02 -0.720767D-02 -0.660324D-01 0.528296D-03 24 0.427809D-02 -0.300007D-04 0.437069D-03 -0.481390D-03 -0.473433D-02 25 -0.244535D-02 -0.910927D-04 -0.506635D-03 0.499449D-03 0.309167D-03 26 -0.456744D-04 -0.627541D-02 0.258683D-03 -0.268306D-03 -0.104788D-04 27 0.141617D-04 -0.522895D-02 0.549570D-03 -0.471633D-03 0.306746D-04 16 17 18 19 20 16 0.446833D-02 17 0.106320D-02 0.446211D-02 18 -0.314444D-03 0.216701D-02 0.158451D-02 19 0.157795D-03 0.124244D-03 0.160681D-03 0.488077D+00 20 -0.242962D-02 -0.246344D-04 -0.680709D-04 -0.237496D+00 0.547833D+00 21 0.276260D-04 -0.607623D-02 -0.548724D-02 -0.113088D+00 -0.234019D-01 22 0.716617D-03 0.159899D-03 0.767370D-04 -0.620027D-01 -0.181641D-01 23 -0.702365D-03 -0.494822D-04 -0.924635D-04 -0.618363D-01 -0.178396D-01 24 -0.391043D-03 -0.810793D-05 0.506824D-04 -0.754593D-02 -0.129983D+00 25 0.260418D-02 0.183972D-04 0.125256D-04 -0.676148D-02 -0.123655D+00 26 0.671818D-05 0.649485D-02 -0.865886D-04 -0.715486D-02 0.550199D-03 27 0.100934D-04 -0.638937D-03 0.543374D-02 0.780805D-02 0.215657D-02 21 22 23 24 25 21 0.611759D+00 22 0.472186D-02 0.738462D-01 23 0.457644D-02 0.430626D-02 0.737112D-01 24 0.225660D-02 -0.327936D-02 -0.355601D-02 0.133060D+00 25 -0.542060D-02 0.684069D-03 0.787933D-03 0.872371D-02 0.126144D+00 26 -0.346082D+00 0.383742D-03 0.328310D-03 0.308706D-03 -0.546506D-03 27 -0.135322D+00 -0.496057D-03 -0.478236D-03 0.154386D-04 0.444753D-04 26 27 26 0.360512D+00 27 -0.829975D-02 0.134571D+00 Leave Link 716 at Fri Mar 20 14:48:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 2 Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48015 Y1 -0.00005 0.42051 Z1 -0.00776 -0.00001 0.48808 X2 -0.07794 0.00091 -0.00105 0.63054 Y2 0.00135 -0.03831 0.00023 -0.01553 0.04416 Z2 0.00724 0.00044 -0.23750 0.00216 -0.00191 X3 -0.20226 -0.00079 0.07033 -0.00428 -0.00017 Y3 -0.00078 -0.03833 -0.00107 0.00038 0.00175 Z3 0.06214 -0.00058 -0.11309 0.03393 -0.00034 X4 -0.09943 -0.10186 -0.03676 0.00017 -0.00065 Y4 -0.09767 -0.17592 -0.05964 0.00153 0.00297 Z4 -0.03748 -0.06300 -0.06200 -0.01676 -0.01886 X5 -0.09963 0.10222 -0.03734 0.00011 0.00082 Y5 0.09733 -0.17593 0.06023 -0.00137 0.00275 Z5 -0.03673 0.06245 -0.06184 -0.01729 0.01908 X6 0.00344 0.00009 0.00472 -0.26787 0.00813 Y6 -0.00027 0.00573 -0.00018 0.00852 -0.00586 Z6 -0.02117 0.00088 -0.00755 -0.12817 0.00428 X7 0.00361 -0.00012 -0.00527 -0.27679 0.00593 Y7 -0.00006 -0.00172 0.00016 0.00571 -0.00792 Z7 0.02670 -0.00040 -0.00676 0.12331 -0.00245 X8 0.00405 0.00040 0.02651 -0.00550 0.00008 Y8 -0.00011 -0.00171 0.00012 -0.00004 0.00093 Z8 -0.00549 -0.00007 -0.00715 0.00283 -0.00005 X9 -0.01198 -0.00079 -0.01339 0.00156 0.00004 Y9 0.00027 0.00569 0.00016 -0.00011 -0.00047 Z9 0.01256 0.00030 0.00781 0.00104 0.00001 Z2 X3 Y3 Z3 X4 Z2 0.54783 X3 0.00373 0.56621 Y3 -0.00001 0.00851 0.04409 Z3 -0.02340 0.03477 0.01275 0.61176 X4 -0.00344 -0.02245 -0.01737 -0.00586 0.11639 Y4 -0.00215 -0.00088 0.00275 0.00197 0.10757 Z4 -0.01816 0.00822 0.00792 0.00472 0.04210 X5 -0.00324 -0.02256 0.01710 -0.00526 0.00713 Y5 0.00167 0.00124 0.00296 -0.00233 0.01173 Z5 -0.01784 0.00812 -0.00797 0.00458 0.00280 X6 -0.13020 0.00145 -0.00004 0.00105 0.00003 Y6 0.00448 0.00011 -0.00045 0.00006 -0.00014 Z6 -0.12998 -0.00242 -0.00003 0.00226 -0.00072 X7 0.12619 0.00047 0.00001 -0.00020 0.00035 Y7 -0.00243 0.00004 0.00093 0.00003 0.00041 Z7 -0.12366 -0.00298 -0.00009 -0.00542 -0.00028 X8 0.00005 -0.05420 -0.00049 0.01035 0.00077 Y8 -0.00002 -0.00041 -0.00790 -0.00608 0.00086 Z8 0.00055 0.01326 -0.00628 -0.34608 0.00028 X9 -0.00248 -0.26238 -0.00732 -0.13091 -0.00297 Y9 -0.00007 -0.00764 -0.00580 -0.00549 -0.00055 Z9 0.00216 -0.13304 -0.00523 -0.13532 0.00189 Y4 Z4 X5 Y5 Z5 Y4 0.19874 Z4 0.06629 0.07385 X5 -0.01172 0.00276 0.11656 Y5 -0.02683 0.00719 -0.10774 0.19875 Z5 -0.00721 0.00431 0.04204 -0.06603 0.07371 X6 0.00075 0.00031 0.00009 -0.00087 0.00034 Y6 -0.00156 -0.00048 0.00018 -0.00145 0.00053 Z6 0.00044 -0.00328 -0.00074 -0.00048 -0.00356 X7 0.00004 0.00048 0.00040 -0.00003 0.00047 Y7 0.00064 0.00072 -0.00053 0.00066 -0.00070 Z7 -0.00051 0.00068 -0.00026 0.00050 0.00079 X8 -0.00044 -0.00044 0.00068 0.00045 -0.00044 Y8 0.00065 0.00016 -0.00082 0.00064 -0.00005 Z8 0.00026 0.00038 0.00032 -0.00027 0.00033 X9 0.00082 0.00082 -0.00276 -0.00073 0.00070 Y9 -0.00144 0.00008 0.00050 -0.00154 -0.00009 Z9 0.00055 -0.00050 0.00173 -0.00047 -0.00048 X6 Y6 Z6 X7 Y7 X6 0.27545 Y6 -0.00859 0.00160 Z6 0.13833 -0.00473 0.13306 X7 -0.01300 0.00026 0.01323 0.28428 Y7 0.00054 0.00219 -0.00039 -0.00610 0.00447 Z7 -0.01385 0.00031 0.00872 -0.13461 0.00260 X8 0.00015 -0.00002 0.00033 0.00027 -0.00002 Y8 -0.00002 -0.00031 -0.00001 0.00000 0.00106 Z8 0.00002 -0.00001 0.00031 -0.00016 0.00001 X9 0.00026 -0.00004 0.00134 0.00042 0.00001 Y9 0.00000 0.00012 0.00005 0.00002 -0.00031 Z9 -0.00071 0.00003 0.00002 -0.00012 0.00001 Z7 X8 Y8 Z8 X9 Z7 0.12614 X8 0.00177 0.04975 Y8 0.00002 0.00043 0.00446 Z8 -0.00055 -0.01565 0.00649 0.36051 X9 0.00020 0.00402 0.00011 0.00459 0.27383 Y9 0.00001 -0.00039 0.00217 -0.00009 0.00790 Z9 0.00004 -0.02249 -0.00064 -0.00830 0.13913 Y9 Z9 Y9 0.00158 Z9 0.00543 0.13457 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 175.27963 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 24 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00940 0.00000 0.00000 0.00000 0.00000 0.00940 Y1 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 Z1 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 X2 0.00585 0.00000 0.00000 0.00000 0.00000 0.00584 Y2 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00007 Z2 2.81959 0.00000 0.00000 0.00000 0.00000 2.81959 X3 2.51794 0.00000 0.00000 0.00000 0.00000 2.51795 Y3 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 Z3 -1.27254 0.00000 0.00000 0.00000 0.00000 -1.27254 X4 -1.12018 0.00000 0.00000 0.00000 0.00000 -1.12018 Y4 -1.63896 0.00000 0.00000 0.00000 0.00000 -1.63896 Z4 -0.69108 0.00000 0.00000 0.00000 0.00000 -0.69108 X5 -1.12242 0.00000 0.00000 0.00000 0.00000 -1.12242 Y5 1.64078 0.00000 0.00000 0.00000 0.00000 1.64078 Z5 -0.68753 0.00000 0.00000 0.00000 0.00000 -0.68753 X6 1.76339 0.00000 0.00000 -0.00001 -0.00001 1.76338 Y6 -0.05677 0.00000 0.00000 0.00001 0.00001 -0.05676 Z6 3.90204 0.00000 0.00000 0.00001 0.00001 3.90205 X7 -1.78110 0.00000 0.00000 -0.00001 -0.00001 -1.78111 Y7 0.03715 0.00000 0.00000 0.00000 0.00000 0.03715 Z7 3.85068 0.00000 0.00000 -0.00001 -0.00001 3.85068 X8 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 Y8 -0.03476 0.00000 0.00000 0.00000 0.00000 -0.03476 Z8 -3.33264 0.00000 0.00000 0.00000 0.00000 -3.33264 X9 4.27835 0.00000 0.00000 0.00000 0.00000 4.27835 Y9 0.05742 0.00000 0.00000 0.00001 0.00001 0.05743 Z9 -0.19472 0.00000 0.00000 0.00000 0.00000 -0.19472 Item Value Threshold Pt 2 Converged? Maximum Force 0.000000 0.000225 YES RMS Force 0.000000 0.000150 YES Maximum Displacement 0.000009 0.000900 YES RMS Displacement 0.000004 0.000600 YES Predicted change in energy=-7.173932D-13 Optimization completed. -- Optimized point # 2 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.005 -DE/DX = 0.0 ! ! Y1 0.0005 -DE/DX = 0.0 ! ! Z1 0.0024 -DE/DX = 0.0 ! ! X2 0.0031 -DE/DX = 0.0 ! ! Y2 0.0 -DE/DX = 0.0 ! ! Z2 1.4921 -DE/DX = 0.0 ! ! X3 1.3324 -DE/DX = 0.0 ! ! Y3 0.001 -DE/DX = 0.0 ! ! Z3 -0.6734 -DE/DX = 0.0 ! ! X4 -0.5928 -DE/DX = 0.0 ! ! Y4 -0.8673 -DE/DX = 0.0 ! ! Z4 -0.3657 -DE/DX = 0.0 ! ! X5 -0.594 -DE/DX = 0.0 ! ! Y5 0.8683 -DE/DX = 0.0 ! ! Z5 -0.3638 -DE/DX = 0.0 ! ! X6 0.9331 -DE/DX = 0.0 ! ! Y6 -0.03 -DE/DX = 0.0 ! ! Z6 2.0649 -DE/DX = 0.0 ! ! X7 -0.9425 -DE/DX = 0.0 ! ! Y7 0.0197 -DE/DX = 0.0 ! ! Z7 2.0377 -DE/DX = 0.0 ! ! X8 1.3911 -DE/DX = 0.0 ! ! Y8 -0.0184 -DE/DX = 0.0 ! ! Z8 -1.7636 -DE/DX = 0.0 ! ! X9 2.264 -DE/DX = 0.0 ! ! Y9 0.0304 -DE/DX = 0.0 ! ! Z9 -0.103 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.24694 NET REACTION COORDINATE UP TO THIS POINT = 0.09955 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 2 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Fri Mar 20 14:48:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004855 0.000522 0.002160 2 2 C 0 0.002741 -0.000207 1.491845 3 3 C 0 1.332843 0.001158 -0.672874 4 4 H 0 -0.592333 -0.867312 -0.366756 5 5 H 0 -0.594024 0.868327 -0.364021 6 6 H 0 0.932652 -0.045702 2.064241 7 7 H 0 -0.942642 0.029727 2.037629 8 8 H 0 1.392466 -0.028317 -1.762809 9 9 H 0 2.263712 0.045725 -0.102187 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004855 0.000522 0.002160 2 6 0 0.002741 -0.000207 1.491845 3 6 0 1.332843 0.001158 -0.672874 4 1 0 -0.592333 -0.867312 -0.366756 5 1 0 -0.594024 0.868327 -0.364021 6 1 0 0.932652 -0.045702 2.064241 7 1 0 -0.942642 0.029727 2.037629 8 1 0 1.392466 -0.028317 -1.762809 9 1 0 2.263712 0.045725 -0.102187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489687 0.000000 3 C 1.489706 2.540705 0.000000 4 H 1.116185 2.135506 2.134070 0.000000 5 H 1.116168 2.134179 2.135460 1.735642 0.000000 6 H 2.261663 1.092905 2.766613 2.985024 3.010423 7 H 2.245382 1.092029 3.539135 2.590070 2.567627 8 H 2.245308 3.539053 1.091962 2.567548 2.589734 9 H 2.261717 2.766774 1.092788 3.010088 2.985278 6 7 8 9 6 H 0.000000 7 H 1.877000 0.000000 8 H 3.854613 4.460877 0.000000 9 H 2.544306 3.854838 1.876757 0.000000 Interatomic angles: C2-C1-C3=117.0261 C2-C1-H4=109.2308 C3-C1-H4=109.1177 C2-H4-C3= 73.0355 C2-C1-H5=109.1286 C3-C1-H5=109.2271 C2-H5-C3= 73.0343 H4-C1-H5=102.0635 C2-H5-H4= 66.0546 C3-H4-H5= 66.0556 C1-C2-H6=121.5035 C3-C1-H6= 92.7202 C3-C2-H6= 90.0467 H4-C1-H6=120.3274 H4-C2-H6=132.5337 H4-C3-H6= 73.7817 H5-C1-H6=122.3518 H5-C2-H6=135.2593 H5-C3-H6= 74.5302 H5-H4-H6= 73.9766 C1-C2-H7=120.0664 C3-C1-H7=141.8998 C3-C2-H7=151.5254 H4-C1-H7= 94.8163 H4-C2-H7=101.8222 C3-H4-H7= 96.5591 H5-C1-H7= 93.4901 H5-C2-H7=100.4504 C3-H5-H7= 97.1903 H4-H5-H7= 71.0345 C1-H7-H6= 65.8414 H6-C2-H7=118.4235 C3-H6-H7= 97.4587 H4-H7-H6= 82.1902 H5-H7-H6= 83.7271 C2-C1-H8=141.9004 C1-C3-H8=120.0631 C2-C3-H8=151.5224 H4-C1-H8= 93.4889 C2-H4-H8= 97.1884 H4-C3-H8=100.4541 H5-C1-H8= 94.8007 C2-H5-H8= 96.5632 H5-C3-H8=101.8055 H5-H4-H8= 71.0248 H6-C1-H8=117.5755 H6-C3-H8=174.2348 H6-H4-H8= 87.5897 H6-H5-H8= 86.6493 H7-C1-H8=166.7885 H7-H4-H8=119.7443 H7-H5-H8=119.7542 C2-C1-H9= 92.7262 C1-C3-H9=121.5159 C2-C3-H9= 90.0585 H4-C1-H9=122.3195 H4-C2-H9= 74.5158 H4-C3-H9=135.2459 H5-C1-H9=120.3444 H5-C2-H9= 73.7843 H5-C3-H9=132.5731 H4-H5-H9= 73.9577 H6-C1-H9= 68.4548 C2-H6-H9= 89.8672 C3-H9-H6= 89.8606 H4-H6-H9= 65.3997 H5-H9-H6= 65.404 H7-C1-H9=117.5812 H7-C2-H9=174.2335 H7-H4-H9= 86.6568 H7-H5-H9= 87.5893 H7-H6-H9=120.608 C1-H8-H9= 65.8483 C2-H9-H8= 97.4561 H8-C3-H9=118.4147 H4-H8-H9= 83.7219 H5-H8-H9= 82.213 H6-H9-H8=120.6066 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3267995 9.4395002 7.9366099 Leave Link 202 at Fri Mar 20 14:48:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0605925231 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 20 14:48:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 20 14:48:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 14:48:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9847 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -117.832693246791 Leave Link 401 at Fri Mar 20 14:48:54 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803064277400 DIIS: error= 5.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803064277400 IErMin= 1 ErrMin= 5.67D-04 ErrMax= 5.67D-04 EMaxC= 1.00D-01 BMatC= 9.10D-05 BMatP= 9.10D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=3.34D-03 OVMax= 3.90D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803122605857 Delta-E= -0.000058328457 Rises=F Damp=F DIIS: error= 8.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803122605857 IErMin= 2 ErrMin= 8.65D-05 ErrMax= 8.65D-05 EMaxC= 1.00D-01 BMatC= 2.79D-06 BMatP= 9.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D+00 0.113D+01 Coeff: -0.128D+00 0.113D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.51D-05 MaxDP=5.34D-04 DE=-5.83D-05 OVMax= 9.73D-04 Cycle 3 Pass 0 IDiag 1: E= -117.803125891480 Delta-E= -0.000003285623 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803125891480 IErMin= 3 ErrMin= 2.81D-05 ErrMax= 2.81D-05 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 2.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01-0.308D+00 0.129D+01 Coeff: 0.157D-01-0.308D+00 0.129D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=2.00D-04 DE=-3.29D-06 OVMax= 2.72D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803126075432 Delta-E= -0.000000183952 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803126075432 IErMin= 4 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 4.09D-08 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-01-0.169D+00 0.550D+00 0.608D+00 Coeff: 0.112D-01-0.169D+00 0.550D+00 0.608D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=4.33D-05 DE=-1.84D-07 OVMax= 4.23D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803157449126 Delta-E= -0.000031373694 Rises=F Damp=F DIIS: error= 7.13D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803157449126 IErMin= 1 ErrMin= 7.13D-06 ErrMax= 7.13D-06 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=4.33D-05 DE=-3.14D-05 OVMax= 4.32D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803157454584 Delta-E= -0.000000005458 Rises=F Damp=F DIIS: error= 3.38D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803157454584 IErMin= 2 ErrMin= 3.38D-06 ErrMax= 3.38D-06 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D+00 0.791D+00 Coeff: 0.209D+00 0.791D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.00D-07 MaxDP=1.75D-05 DE=-5.46D-09 OVMax= 1.45D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803157455115 Delta-E= -0.000000000531 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803157455115 IErMin= 3 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 3.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-01 0.393D+00 0.636D+00 Coeff: -0.292D-01 0.393D+00 0.636D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=6.48D-06 DE=-5.31D-10 OVMax= 6.47D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803157455516 Delta-E= -0.000000000401 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803157455516 IErMin= 4 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 6.27D-12 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-02 0.667D-01 0.131D+00 0.810D+00 Coeff: -0.812D-02 0.667D-01 0.131D+00 0.810D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=4.88D-07 DE=-4.01D-10 OVMax= 1.00D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803157455519 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.33D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803157455519 IErMin= 5 ErrMin= 6.33D-08 ErrMax= 6.33D-08 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 6.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.199D-01-0.220D-01 0.290D+00 0.752D+00 Coeff: 0.110D-03-0.199D-01-0.220D-01 0.290D+00 0.752D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=2.01D-07 DE=-2.27D-12 OVMax= 2.79D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803157455519 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803157455519 IErMin= 6 ErrMin= 3.12D-08 ErrMax= 3.12D-08 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 1.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.207D-01-0.338D-01-0.360D-01 0.298D+00 0.791D+00 Coeff: 0.164D-02-0.207D-01-0.338D-01-0.360D-01 0.298D+00 0.791D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=1.12D-07 DE=-4.83D-13 OVMax= 1.87D-07 SCF Done: E(UB+HF-LYP) = -117.803157456 A.U. after 10 cycles Convg = 0.5374D-08 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168065359689D+02 PE=-4.102511999245D+02 EE= 1.065809139770D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0524 Leave Link 502 at Fri Mar 20 14:49:11 2009, MaxMem= 157286400 cpu: 15.5 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 20 14:49:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 20 14:49:14 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 20 14:49:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 20 14:50:19 2009, MaxMem= 157286400 cpu: 63.3 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 9 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.75D-15 Conv= 1.00D-12. Inverted reduced A of dimension 174 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 14:51:16 2009, MaxMem= 157286400 cpu: 55.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 20 14:51:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 20 14:51:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Mar 20 14:52:11 2009, MaxMem= 157286400 cpu: 51.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30336010D-01-1.12211409D-04-8.00968168D-02 Polarizability= 3.62171149D+01-9.31866783D-02 2.18723590D+01 -2.61879158D+00 1.44957938D-01 3.88706202D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046297 0.000001547 -0.000018313 2 6 0.000059461 -0.000009974 0.000039260 3 6 0.000020326 0.000007091 0.000026771 4 1 -0.000006760 -0.000004138 0.000007744 5 1 -0.000008547 0.000003971 0.000011366 6 1 -0.000144121 -0.000036498 -0.000033044 7 1 0.000078084 0.000024907 -0.000031536 8 1 0.000002665 -0.000026258 0.000036641 9 1 -0.000047403 0.000039352 -0.000038890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144121 RMS 0.000041914 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000046( 1) 0.000002( 10) -0.000018( 19) 2 C 0.000059( 2) -0.000010( 11) 0.000039( 20) 3 C 0.000020( 3) 0.000007( 12) 0.000027( 21) 4 H -0.000007( 4) -0.000004( 13) 0.000008( 22) 5 H -0.000009( 5) 0.000004( 14) 0.000011( 23) 6 H -0.000144( 6) -0.000036( 15) -0.000033( 24) 7 H 0.000078( 7) 0.000025( 16) -0.000032( 25) 8 H 0.000003( 8) -0.000026( 17) 0.000037( 26) 9 H -0.000047( 9) 0.000039( 18) -0.000039( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000144121 RMS 0.000041914 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480034D+00 2 -0.814363D-04 0.420723D+00 3 -0.758379D-02 -0.175373D-04 0.487927D+00 4 -0.779067D-01 0.137529D-02 -0.103294D-02 0.629648D+00 5 0.204344D-02 -0.383743D-01 0.334423D-03 -0.235310D-01 0.448286D-01 6 0.724561D-02 0.660440D-03 -0.237400D+00 0.186444D-02 -0.284415D-02 7 -0.202234D+00 -0.118970D-02 0.702061D-01 -0.429173D-02 -0.258460D-03 8 -0.117424D-02 -0.383857D-01 -0.162739D-02 0.583772D-03 0.174947D-02 9 0.620380D-01 -0.884482D-03 -0.112927D+00 0.339213D-01 -0.521557D-03 10 -0.993437D-01 -0.101738D+00 -0.366297D-01 0.199339D-03 -0.595553D-03 11 -0.977210D-01 -0.175971D+00 -0.595349D-01 0.157037D-02 0.301623D-02 12 -0.376933D-01 -0.631975D-01 -0.620940D-01 -0.166169D-01 -0.188171D-01 13 -0.996248D-01 0.102269D+00 -0.375112D-01 0.965428D-04 0.851407D-03 14 0.972004D-01 -0.175996D+00 0.604427D-01 -0.133376D-02 0.269013D-02 15 -0.365638D-01 0.623722D-01 -0.618562D-01 -0.174140D-01 0.191499D-01 16 0.341834D-02 0.135546D-03 0.471278D-02 -0.267370D+00 0.123035D-01 17 -0.413783D-03 0.572659D-02 -0.266353D-03 0.128950D-01 -0.628178D-02 18 -0.211728D-01 0.133176D-02 -0.756708D-02 -0.127788D+00 0.646287D-02 19 0.360947D-02 -0.183572D-03 -0.526786D-02 -0.276437D+00 0.900218D-02 20 -0.933742D-04 -0.171300D-02 0.239013D-03 0.866689D-02 -0.809452D-02 21 0.266802D-01 -0.608970D-03 -0.674560D-02 0.123199D+00 -0.371714D-02 22 0.403027D-02 0.614187D-03 0.265007D-01 -0.549880D-02 0.120375D-03 23 -0.165399D-03 -0.169652D-02 0.186392D-03 -0.646707D-04 0.930185D-03 24 -0.548511D-02 -0.111664D-03 -0.713107D-02 0.282358D-02 -0.692604D-04 25 -0.119825D-01 -0.120122D-02 -0.133941D-01 0.156106D-02 0.641047D-04 26 0.405418D-03 0.568674D-02 0.243640D-03 -0.161970D-03 -0.464000D-03 27 0.125350D-01 0.455673D-03 0.779369D-02 0.104365D-02 0.220243D-04 6 7 8 9 10 6 0.547495D+00 7 0.375882D-02 0.565698D+00 8 -0.112369D-04 0.128484D-01 0.446865D-01 9 -0.234026D-01 0.344805D-01 0.193690D-01 0.611333D+00 10 -0.348128D-02 -0.224214D-01 -0.174527D-01 -0.603380D-02 0.116308D+00 11 -0.227381D-02 -0.794819D-03 0.269193D-02 0.187387D-02 0.107501D+00 12 -0.182403D-01 0.823180D-02 0.790075D-02 0.476035D-02 0.421389D-01 13 -0.318438D-02 -0.225804D-01 0.170437D-01 -0.512086D-02 0.712472D-02 14 0.154034D-02 0.133528D-02 0.301206D-02 -0.241758D-02 0.117263D-01 15 -0.177510D-01 0.807004D-02 -0.798334D-02 0.454152D-02 0.281064D-02 16 -0.129842D+00 0.145143D-02 -0.559295D-04 0.105368D-02 0.194232D-04 17 0.676227D-02 0.164295D-03 -0.449550D-03 0.923289D-04 -0.127878D-03 18 -0.129752D+00 -0.242114D-02 -0.450437D-04 0.225390D-02 -0.717436D-03 19 0.126075D+00 0.470391D-03 0.819717D-05 -0.199664D-03 0.335553D-03 20 -0.369376D-02 0.585508D-04 0.930941D-03 0.415002D-04 0.381349D-03 21 -0.123649D+00 -0.297410D-02 -0.138280D-03 -0.542019D-02 -0.283248D-03 22 0.493982D-04 -0.542183D-01 -0.730829D-03 0.106109D-01 0.796286D-03 23 -0.373073D-04 -0.605781D-03 -0.806321D-02 -0.923346D-02 0.869546D-03 24 0.547186D-03 0.135261D-01 -0.953589D-02 -0.345804D+00 0.270475D-03 25 -0.248549D-02 -0.261873D+00 -0.110703D-01 -0.130750D+00 -0.301806D-02 26 -0.102782D-03 -0.115578D-01 -0.617251D-02 -0.831962D-02 -0.564277D-03 27 0.215349D-02 -0.132878D+00 -0.792858D-02 -0.135334D+00 0.192539D-02 11 12 13 14 15 11 0.198778D+00 12 0.664099D-01 0.739221D-01 13 -0.117128D-01 0.275807D-02 0.116531D+00 14 -0.268205D-01 0.719450D-02 -0.107748D+00 0.198805D+00 15 -0.721555D-02 0.430656D-02 0.420502D-01 -0.660445D-01 0.737327D-01 16 0.719287D-03 0.297918D-03 0.102505D-03 -0.892369D-03 0.343382D-03 17 -0.157633D-02 -0.468092D-03 0.188055D-03 -0.141835D-02 0.534352D-03 18 0.423949D-03 -0.320702D-02 -0.737448D-03 -0.491441D-03 -0.362655D-02 19 0.392239D-04 0.482305D-03 0.406354D-03 -0.288151D-04 0.466428D-03 20 0.633425D-03 0.718783D-03 -0.558332D-03 0.662292D-03 -0.697577D-03 21 -0.508078D-03 0.655053D-03 -0.259232D-03 0.497242D-03 0.812726D-03 22 -0.443225D-03 -0.446228D-03 0.656414D-03 0.445722D-03 -0.437612D-03 23 0.657861D-03 0.188198D-03 -0.810059D-03 0.630178D-03 -0.209263D-04 24 0.255818D-03 0.395983D-03 0.324133D-03 -0.270342D-03 0.312050D-03 25 0.841623D-03 0.847414D-03 -0.271218D-02 -0.704600D-03 0.674655D-03 26 -0.140991D-02 0.706000D-04 0.477201D-03 -0.156516D-02 -0.946696D-04 27 0.568873D-03 -0.498751D-03 0.168066D-02 -0.450992D-03 -0.471869D-03 16 17 18 19 20 16 0.274932D+00 17 -0.129996D-01 0.203078D-02 18 0.137956D+00 -0.715363D-02 0.132858D+00 19 -0.129688D-01 0.391359D-03 0.132156D-01 0.283893D+00 20 0.809190D-03 0.216019D-02 -0.592833D-03 -0.925873D-02 0.467204D-02 21 -0.138329D-01 0.469069D-03 0.871857D-02 -0.134499D+00 0.395944D-02 22 0.151591D-03 -0.293319D-04 0.331564D-03 0.274771D-03 -0.264630D-04 23 -0.238731D-04 -0.312573D-03 -0.121567D-04 0.392538D-05 0.106199D-02 24 0.162435D-04 -0.158579D-04 0.308683D-03 -0.154461D-03 0.100761D-04 25 0.263073D-03 -0.681664D-04 0.133357D-02 0.416870D-03 0.209182D-04 26 0.427532D-05 0.121035D-03 0.765241D-04 0.262252D-04 -0.313363D-03 27 -0.704920D-03 0.459135D-04 0.142303D-04 -0.118802D-03 0.153585D-04 21 22 23 24 25 21 0.126129D+00 22 0.177309D-02 0.497692D-01 23 0.277171D-04 0.634640D-03 0.464062D-02 24 -0.545057D-03 -0.159233D-01 0.986938D-02 0.360215D+00 25 0.196029D-03 0.403859D-02 0.161672D-03 0.460239D-02 0.273307D+00 26 0.190016D-04 -0.585076D-03 0.215146D-02 -0.132266D-03 0.119560D-01 27 0.449789D-04 -0.224585D-01 -0.967844D-03 -0.829803D-02 0.138976D+00 26 27 26 0.196571D-02 27 0.823957D-02 0.134597D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480034D+00 2 -0.779067D-01 0.629648D+00 3 -0.202234D+00 -0.429173D-02 0.565698D+00 4 -0.993437D-01 0.199339D-03 -0.224214D-01 0.116308D+00 5 -0.996248D-01 0.965428D-04 -0.225804D-01 0.712472D-02 0.116531D+00 6 0.341834D-02 -0.267370D+00 0.145143D-02 0.194232D-04 0.102505D-03 7 0.360947D-02 -0.276437D+00 0.470391D-03 0.335553D-03 0.406354D-03 8 0.403027D-02 -0.549880D-02 -0.542183D-01 0.796286D-03 0.656414D-03 9 -0.119825D-01 0.156106D-02 -0.261873D+00 -0.301806D-02 -0.271218D-02 10 -0.814363D-04 0.137529D-02 -0.118970D-02 -0.101738D+00 0.102269D+00 11 0.204344D-02 -0.235310D-01 -0.258460D-03 -0.595553D-03 0.851407D-03 12 -0.117424D-02 0.583772D-03 0.128484D-01 -0.174527D-01 0.170437D-01 13 -0.977210D-01 0.157037D-02 -0.794819D-03 0.107501D+00 -0.117128D-01 14 0.972004D-01 -0.133376D-02 0.133528D-02 0.117263D-01 -0.107748D+00 15 -0.413783D-03 0.128950D-01 0.164295D-03 -0.127878D-03 0.188055D-03 16 -0.933742D-04 0.866689D-02 0.585508D-04 0.381349D-03 -0.558332D-03 17 -0.165399D-03 -0.646707D-04 -0.605781D-03 0.869546D-03 -0.810059D-03 18 0.405418D-03 -0.161970D-03 -0.115578D-01 -0.564277D-03 0.477201D-03 19 -0.758379D-02 -0.103294D-02 0.702061D-01 -0.366297D-01 -0.375112D-01 20 0.724561D-02 0.186444D-02 0.375882D-02 -0.348128D-02 -0.318438D-02 21 0.620380D-01 0.339213D-01 0.344805D-01 -0.603380D-02 -0.512086D-02 22 -0.376933D-01 -0.166169D-01 0.823180D-02 0.421389D-01 0.275807D-02 23 -0.365638D-01 -0.174140D-01 0.807004D-02 0.281064D-02 0.420502D-01 24 -0.211728D-01 -0.127788D+00 -0.242114D-02 -0.717436D-03 -0.737448D-03 25 0.266802D-01 0.123199D+00 -0.297410D-02 -0.283248D-03 -0.259232D-03 26 -0.548511D-02 0.282358D-02 0.135261D-01 0.270475D-03 0.324133D-03 27 0.125350D-01 0.104365D-02 -0.132878D+00 0.192539D-02 0.168066D-02 6 7 8 9 10 6 0.274932D+00 7 -0.129688D-01 0.283893D+00 8 0.151591D-03 0.274771D-03 0.497692D-01 9 0.263073D-03 0.416870D-03 0.403859D-02 0.273307D+00 10 0.135546D-03 -0.183572D-03 0.614187D-03 -0.120122D-02 0.420723D+00 11 0.123035D-01 0.900218D-02 0.120375D-03 0.641047D-04 -0.383743D-01 12 -0.559295D-04 0.819717D-05 -0.730829D-03 -0.110703D-01 -0.383857D-01 13 0.719287D-03 0.392239D-04 -0.443225D-03 0.841623D-03 -0.175971D+00 14 -0.892369D-03 -0.288151D-04 0.445722D-03 -0.704600D-03 -0.175996D+00 15 -0.129996D-01 0.391359D-03 -0.293319D-04 -0.681664D-04 0.572659D-02 16 0.809190D-03 -0.925873D-02 -0.264630D-04 0.209182D-04 -0.171300D-02 17 -0.238731D-04 0.392538D-05 0.634640D-03 0.161672D-03 -0.169652D-02 18 0.427532D-05 0.262252D-04 -0.585076D-03 0.119560D-01 0.568674D-02 19 0.471278D-02 -0.526786D-02 0.265007D-01 -0.133941D-01 -0.175373D-04 20 -0.129842D+00 0.126075D+00 0.493982D-04 -0.248549D-02 0.660440D-03 21 0.105368D-02 -0.199664D-03 0.106109D-01 -0.130750D+00 -0.884482D-03 22 0.297918D-03 0.482305D-03 -0.446228D-03 0.847414D-03 -0.631975D-01 23 0.343382D-03 0.466428D-03 -0.437612D-03 0.674655D-03 0.623722D-01 24 0.137956D+00 0.132156D-01 0.331564D-03 0.133357D-02 0.133176D-02 25 -0.138329D-01 -0.134499D+00 0.177309D-02 0.196029D-03 -0.608970D-03 26 0.162435D-04 -0.154461D-03 -0.159233D-01 0.460239D-02 -0.111664D-03 27 -0.704920D-03 -0.118802D-03 -0.224585D-01 0.138976D+00 0.455673D-03 11 12 13 14 15 11 0.448286D-01 12 0.174947D-02 0.446865D-01 13 0.301623D-02 0.269193D-02 0.198778D+00 14 0.269013D-02 0.301206D-02 -0.268205D-01 0.198805D+00 15 -0.628178D-02 -0.449550D-03 -0.157633D-02 -0.141835D-02 0.203078D-02 16 -0.809452D-02 0.930941D-03 0.633425D-03 0.662292D-03 0.216019D-02 17 0.930185D-03 -0.806321D-02 0.657861D-03 0.630178D-03 -0.312573D-03 18 -0.464000D-03 -0.617251D-02 -0.140991D-02 -0.156516D-02 0.121035D-03 19 0.334423D-03 -0.162739D-02 -0.595349D-01 0.604427D-01 -0.266353D-03 20 -0.284415D-02 -0.112369D-04 -0.227381D-02 0.154034D-02 0.676227D-02 21 -0.521557D-03 0.193690D-01 0.187387D-02 -0.241758D-02 0.923289D-04 22 -0.188171D-01 0.790075D-02 0.664099D-01 0.719450D-02 -0.468092D-03 23 0.191499D-01 -0.798334D-02 -0.721555D-02 -0.660445D-01 0.534352D-03 24 0.646287D-02 -0.450437D-04 0.423949D-03 -0.491441D-03 -0.715363D-02 25 -0.371714D-02 -0.138280D-03 -0.508078D-03 0.497242D-03 0.469069D-03 26 -0.692604D-04 -0.953589D-02 0.255818D-03 -0.270342D-03 -0.158579D-04 27 0.220243D-04 -0.792858D-02 0.568873D-03 -0.450992D-03 0.459135D-04 16 17 18 19 20 16 0.467204D-02 17 0.106199D-02 0.464062D-02 18 -0.313363D-03 0.215146D-02 0.196571D-02 19 0.239013D-03 0.186392D-03 0.243640D-03 0.487927D+00 20 -0.369376D-02 -0.373073D-04 -0.102782D-03 -0.237400D+00 0.547495D+00 21 0.415002D-04 -0.923346D-02 -0.831962D-02 -0.112927D+00 -0.234026D-01 22 0.718783D-03 0.188198D-03 0.706000D-04 -0.620940D-01 -0.182403D-01 23 -0.697577D-03 -0.209263D-04 -0.946696D-04 -0.618562D-01 -0.177510D-01 24 -0.592833D-03 -0.121567D-04 0.765241D-04 -0.756708D-02 -0.129752D+00 25 0.395944D-02 0.277171D-04 0.190016D-04 -0.674560D-02 -0.123649D+00 26 0.100761D-04 0.986938D-02 -0.132266D-03 -0.713107D-02 0.547186D-03 27 0.153585D-04 -0.967844D-03 0.823957D-02 0.779369D-02 0.215349D-02 21 22 23 24 25 21 0.611333D+00 22 0.476035D-02 0.739221D-01 23 0.454152D-02 0.430656D-02 0.737327D-01 24 0.225390D-02 -0.320702D-02 -0.362655D-02 0.132858D+00 25 -0.542019D-02 0.655053D-03 0.812726D-03 0.871857D-02 0.126129D+00 26 -0.345804D+00 0.395983D-03 0.312050D-03 0.308683D-03 -0.545057D-03 27 -0.135334D+00 -0.498751D-03 -0.471869D-03 0.142303D-04 0.449789D-04 26 27 26 0.360215D+00 27 -0.829803D-02 0.134597D+00 Leave Link 716 at Fri Mar 20 14:52:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 3 Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48003 Y1 -0.00008 0.42072 Z1 -0.00758 -0.00002 0.48793 X2 -0.07791 0.00138 -0.00103 0.62965 Y2 0.00204 -0.03837 0.00033 -0.02353 0.04483 Z2 0.00725 0.00066 -0.23740 0.00186 -0.00284 X3 -0.20223 -0.00119 0.07021 -0.00429 -0.00026 Y3 -0.00117 -0.03839 -0.00163 0.00058 0.00175 Z3 0.06204 -0.00088 -0.11293 0.03392 -0.00052 X4 -0.09934 -0.10174 -0.03663 0.00020 -0.00060 Y4 -0.09772 -0.17597 -0.05953 0.00157 0.00302 Z4 -0.03769 -0.06320 -0.06209 -0.01662 -0.01882 X5 -0.09962 0.10227 -0.03751 0.00010 0.00085 Y5 0.09720 -0.17600 0.06044 -0.00133 0.00269 Z5 -0.03656 0.06237 -0.06186 -0.01741 0.01915 X6 0.00342 0.00014 0.00471 -0.26737 0.01230 Y6 -0.00041 0.00573 -0.00027 0.01290 -0.00628 Z6 -0.02117 0.00133 -0.00757 -0.12779 0.00646 X7 0.00361 -0.00018 -0.00527 -0.27644 0.00900 Y7 -0.00009 -0.00171 0.00024 0.00867 -0.00809 Z7 0.02668 -0.00061 -0.00675 0.12320 -0.00372 X8 0.00403 0.00061 0.02650 -0.00550 0.00012 Y8 -0.00017 -0.00170 0.00019 -0.00006 0.00093 Z8 -0.00549 -0.00011 -0.00713 0.00282 -0.00007 X9 -0.01198 -0.00120 -0.01339 0.00156 0.00006 Y9 0.00041 0.00569 0.00024 -0.00016 -0.00046 Z9 0.01253 0.00046 0.00779 0.00104 0.00002 Z2 X3 Y3 Z3 X4 Z2 0.54750 X3 0.00376 0.56570 Y3 -0.00001 0.01285 0.04469 Z3 -0.02340 0.03448 0.01937 0.61133 X4 -0.00348 -0.02242 -0.01745 -0.00603 0.11631 Y4 -0.00227 -0.00079 0.00269 0.00187 0.10750 Z4 -0.01824 0.00823 0.00790 0.00476 0.04214 X5 -0.00318 -0.02258 0.01704 -0.00512 0.00712 Y5 0.00154 0.00134 0.00301 -0.00242 0.01173 Z5 -0.01775 0.00807 -0.00798 0.00454 0.00281 X6 -0.12984 0.00145 -0.00006 0.00105 0.00002 Y6 0.00676 0.00016 -0.00045 0.00009 -0.00013 Z6 -0.12975 -0.00242 -0.00005 0.00225 -0.00072 X7 0.12608 0.00047 0.00001 -0.00020 0.00034 Y7 -0.00369 0.00006 0.00093 0.00004 0.00038 Z7 -0.12365 -0.00297 -0.00014 -0.00542 -0.00028 X8 0.00005 -0.05422 -0.00073 0.01061 0.00080 Y8 -0.00004 -0.00061 -0.00806 -0.00923 0.00087 Z8 0.00055 0.01353 -0.00954 -0.34580 0.00027 X9 -0.00249 -0.26187 -0.01107 -0.13075 -0.00302 Y9 -0.00010 -0.01156 -0.00617 -0.00832 -0.00056 Z9 0.00215 -0.13288 -0.00793 -0.13533 0.00193 Y4 Z4 X5 Y5 Z5 Y4 0.19878 Z4 0.06641 0.07392 X5 -0.01171 0.00276 0.11653 Y5 -0.02682 0.00719 -0.10775 0.19881 Z5 -0.00722 0.00431 0.04205 -0.06604 0.07373 X6 0.00072 0.00030 0.00010 -0.00089 0.00034 Y6 -0.00158 -0.00047 0.00019 -0.00142 0.00053 Z6 0.00042 -0.00321 -0.00074 -0.00049 -0.00363 X7 0.00004 0.00048 0.00041 -0.00003 0.00047 Y7 0.00063 0.00072 -0.00056 0.00066 -0.00070 Z7 -0.00051 0.00066 -0.00026 0.00050 0.00081 X8 -0.00044 -0.00045 0.00066 0.00045 -0.00044 Y8 0.00066 0.00019 -0.00081 0.00063 -0.00002 Z8 0.00026 0.00040 0.00032 -0.00027 0.00031 X9 0.00084 0.00085 -0.00271 -0.00070 0.00067 Y9 -0.00141 0.00007 0.00048 -0.00157 -0.00009 Z9 0.00057 -0.00050 0.00168 -0.00045 -0.00047 X6 Y6 Z6 X7 Y7 X6 0.27493 Y6 -0.01300 0.00203 Z6 0.13796 -0.00715 0.13286 X7 -0.01297 0.00039 0.01322 0.28389 Y7 0.00081 0.00216 -0.00059 -0.00926 0.00467 Z7 -0.01383 0.00047 0.00872 -0.13450 0.00396 X8 0.00015 -0.00003 0.00033 0.00027 -0.00003 Y8 -0.00002 -0.00031 -0.00001 0.00000 0.00106 Z8 0.00002 -0.00002 0.00031 -0.00015 0.00001 X9 0.00026 -0.00007 0.00133 0.00042 0.00002 Y9 0.00000 0.00012 0.00008 0.00003 -0.00031 Z9 -0.00070 0.00005 0.00001 -0.00012 0.00002 Z7 X8 Y8 Z8 X9 Z7 0.12613 X8 0.00177 0.04977 Y8 0.00003 0.00063 0.00464 Z8 -0.00055 -0.01592 0.00987 0.36021 X9 0.00020 0.00404 0.00016 0.00460 0.27331 Y9 0.00002 -0.00059 0.00215 -0.00013 0.01196 Z9 0.00004 -0.02246 -0.00097 -0.00830 0.13898 Y9 Z9 Y9 0.00197 Z9 0.00824 0.13460 ANGLE THETA= 109.94862 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 38 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00918 0.00001 0.00000 0.00021 0.00021 0.00939 Y1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00098 Z1 0.00408 0.00000 0.00000 0.00015 0.00015 0.00424 X2 0.00518 0.00002 0.00000 0.00009 0.00009 0.00527 Y2 -0.00039 0.00000 0.00000 -0.00001 -0.00001 -0.00040 Z2 2.81918 0.00001 0.00000 0.00007 0.00007 2.81925 X3 2.51871 0.00000 0.00000 -0.00018 -0.00018 2.51853 Y3 0.00219 0.00000 0.00000 0.00001 0.00001 0.00219 Z3 -1.27155 0.00000 0.00000 -0.00026 -0.00026 -1.27180 X4 -1.11935 -0.00001 0.00000 -0.00004 -0.00004 -1.11939 Y4 -1.63898 0.00000 0.00000 0.00002 0.00002 -1.63897 Z4 -0.69307 0.00001 0.00000 0.00045 0.00045 -0.69261 X5 -1.12254 -0.00001 0.00000 -0.00006 -0.00006 -1.12260 Y5 1.64090 0.00000 0.00000 -0.00002 -0.00002 1.64088 Z5 -0.68790 0.00001 0.00000 0.00049 0.00049 -0.68741 X6 1.76246 -0.00014 0.00000 -0.00085 -0.00085 1.76161 Y6 -0.08636 0.00000 0.00000 -0.00005 -0.00005 -0.08641 Z6 3.90085 -0.00003 0.00000 0.00087 0.00087 3.90172 X7 -1.78134 0.00008 0.00000 0.00007 0.00007 -1.78127 Y7 0.05618 0.00000 0.00000 0.00007 0.00007 0.05625 Z7 3.85056 -0.00003 0.00000 -0.00039 -0.00039 3.85017 X8 2.63138 0.00000 0.00000 -0.00064 -0.00064 2.63074 Y8 -0.05351 0.00000 0.00000 -0.00008 -0.00008 -0.05359 Z8 -3.33123 0.00003 0.00000 -0.00018 -0.00018 -3.33141 X9 4.27780 -0.00005 0.00000 0.00000 0.00000 4.27780 Y9 0.08641 0.00000 0.00000 0.00007 0.00007 0.08648 Z9 -0.19311 -0.00004 0.00000 -0.00087 -0.00087 -0.19398 Item Value Threshold Pt 3 Converged? Maximum Force 0.000142 0.000225 YES RMS Force 0.000036 0.000150 YES Maximum Displacement 0.000874 0.000900 YES RMS Displacement 0.000360 0.000600 YES Predicted change in energy=-7.624462D-08 Optimization completed. -- Optimized point # 3 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.005 -DE/DX = 0.0 ! ! Y1 0.0005 -DE/DX = 0.0 ! ! Z1 0.0022 -DE/DX = 0.0 ! ! X2 0.0028 -DE/DX = 0.0001 ! ! Y2 -0.0002 -DE/DX = 0.0 ! ! Z2 1.4919 -DE/DX = 0.0 ! ! X3 1.3327 -DE/DX = 0.0 ! ! Y3 0.0012 -DE/DX = 0.0 ! ! Z3 -0.673 -DE/DX = 0.0 ! ! X4 -0.5924 -DE/DX = 0.0 ! ! Y4 -0.8673 -DE/DX = 0.0 ! ! Z4 -0.3665 -DE/DX = 0.0 ! ! X5 -0.5941 -DE/DX = 0.0 ! ! Y5 0.8683 -DE/DX = 0.0 ! ! Z5 -0.3638 -DE/DX = 0.0 ! ! X6 0.9322 -DE/DX = -0.0001 ! ! Y6 -0.0457 -DE/DX = 0.0 ! ! Z6 2.0647 -DE/DX = 0.0 ! ! X7 -0.9426 -DE/DX = 0.0001 ! ! Y7 0.0298 -DE/DX = 0.0 ! ! Z7 2.0374 -DE/DX = 0.0 ! ! X8 1.3921 -DE/DX = 0.0 ! ! Y8 -0.0284 -DE/DX = 0.0 ! ! Z8 -1.7629 -DE/DX = 0.0 ! ! X9 2.2637 -DE/DX = 0.0 ! ! Y9 0.0458 -DE/DX = 0.0 ! ! Z9 -0.1026 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.53222 NET REACTION COORDINATE UP TO THIS POINT = 0.14951 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Fri Mar 20 14:52:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.005598 0.000537 0.002118 2 2 C 0 0.003502 -0.000325 1.492357 3 3 C 0 1.332882 0.001244 -0.672845 4 4 H 0 -0.593279 -0.867845 -0.365246 5 5 H 0 -0.595223 0.868837 -0.361988 6 6 H 0 0.912600 -0.050602 2.060772 7 7 H 0 -0.932191 0.033111 2.033025 8 8 H 0 1.392141 -0.031892 -1.758134 9 9 H 0 2.257414 0.051032 -0.108280 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005598 0.000537 0.002118 2 6 0 0.003502 -0.000325 1.492357 3 6 0 1.332882 0.001244 -0.672845 4 1 0 -0.593279 -0.867845 -0.365246 5 1 0 -0.595223 0.868837 -0.361988 6 1 0 0.912600 -0.050602 2.060772 7 1 0 -0.932191 0.033111 2.033025 8 1 0 1.392141 -0.031892 -1.758134 9 1 0 2.257414 0.051032 -0.108280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490241 0.000000 3 C 1.489046 2.540739 0.000000 4 H 1.117004 2.135282 2.135422 0.000000 5 H 1.116917 2.133661 2.137040 1.736686 0.000000 6 H 2.250183 1.073351 2.766223 2.970038 2.998110 7 H 2.237206 1.081185 3.528924 2.584238 2.558920 8 H 2.240991 3.534828 1.087410 2.565316 2.590396 9 H 2.255086 2.764923 1.084422 3.006130 2.978373 6 7 8 9 6 H 0.000000 7 H 1.846898 0.000000 8 H 3.848942 4.447430 0.000000 9 H 2.554142 3.841757 1.864830 0.000000 Interatomic angles: C2-C1-C3=117.0353 C2-C1-H4=109.128 C3-C1-H4=109.2198 C2-H4-C3= 73.0142 C2-C1-H5=109.0071 C3-C1-H5=109.3509 C2-H5-C3= 73.0143 H4-C1-H5=102.0491 C2-H5-H4= 66.0437 C3-H4-H5= 66.0646 C1-C2-H6=121.8978 C3-C1-H6= 93.1772 C3-C2-H6= 90.468 H4-C1-H6=119.9558 H4-C2-H6=132.7179 H4-C3-H6= 73.3203 H5-C1-H6=122.1908 H5-C2-H6=135.8068 H5-C3-H6= 74.1442 H5-H4-H6= 73.9708 C1-C2-H7=120.084 C3-C1-H7=141.7319 C3-C2-H7=151.5164 H4-C1-H7= 94.8838 H4-C2-H7=101.872 C3-H4-H7= 96.3202 H5-C1-H7= 93.3896 H5-C2-H7=100.3208 C3-H5-H7= 97.0285 H4-H5-H7= 71.0533 C1-H7-H6= 66.0636 H6-C2-H7=118.0099 C3-H6-H7= 97.8202 H4-H7-H6= 82.3653 H5-H7-H6= 84.1071 C2-C1-H8=141.8448 C1-C3-H8=120.0637 C2-C3-H8=151.5251 H4-C1-H8= 93.5628 C2-H4-H8= 97.1034 H4-C3-H8=100.3999 H5-C1-H8= 95.0495 C2-H5-H8= 96.4009 H5-C3-H8=101.93 H5-H4-H8= 71.0961 H6-C1-H8=117.9629 H6-C3-H8=173.717 H6-H4-H8= 87.79 H6-H5-H8= 86.7357 H7-C1-H8=166.5596 H7-H4-H8=119.4581 H7-H5-H8=119.4664 C2-C1-H9= 92.8874 C1-C3-H9=121.5993 C2-C3-H9= 90.1401 H4-C1-H9=122.4576 H4-C2-H9= 74.44 H4-C3-H9=135.4553 H5-C1-H9=120.2505 H5-C2-H9= 73.6238 H5-C3-H9=132.4414 H4-H5-H9= 74.0086 H6-C1-H9= 69.0718 C2-H6-H9= 89.6768 C3-H9-H6= 89.5074 H4-H6-H9= 65.4323 H5-H9-H6= 65.1005 H7-C1-H9=117.5606 H7-C2-H9=173.936 H7-H4-H9= 86.4723 H7-H5-H9= 87.5195 H7-H6-H9=120.7545 C1-H8-H9= 65.8899 C2-H9-H8= 97.6491 H8-C3-H9=118.3292 H4-H8-H9= 83.8704 H5-H8-H9= 82.165 H6-H9-H8=120.3484 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.5527144 9.4451893 7.9510969 Leave Link 202 at Fri Mar 20 14:52:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2063287698 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 20 14:52:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 20 14:52:20 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 14:52:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9847 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -117.835218500464 Leave Link 401 at Fri Mar 20 14:52:23 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.802639786789 DIIS: error= 8.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802639786789 IErMin= 1 ErrMin= 8.04D-04 ErrMax= 8.04D-04 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 2.58D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=3.67D-03 OVMax= 3.46D-03 Cycle 2 Pass 0 IDiag 1: E= -117.802722158892 Delta-E= -0.000082372103 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.802722158892 IErMin= 2 ErrMin= 2.74D-04 ErrMax= 2.74D-04 EMaxC= 1.00D-01 BMatC= 3.19D-05 BMatP= 2.58D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: 0.178D+00 0.822D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.177D+00 0.823D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.13D-05 MaxDP=1.87D-03 DE=-8.24D-05 OVMax= 1.61D-03 Cycle 3 Pass 0 IDiag 1: E= -117.802727418141 Delta-E= -0.000005259249 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.802727418141 IErMin= 3 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.142D-01 0.413D+00 0.573D+00 Coeff-En: 0.000D+00 0.289D+00 0.711D+00 Coeff: 0.142D-01 0.413D+00 0.573D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=6.01D-04 DE=-5.26D-06 OVMax= 5.68D-04 Cycle 4 Pass 0 IDiag 1: E= -117.802731704523 Delta-E= -0.000004286382 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.802731704523 IErMin= 4 ErrMin= 2.20D-05 ErrMax= 2.20D-05 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-02 0.443D-01 0.105D+00 0.857D+00 Coeff: -0.552D-02 0.443D-01 0.105D+00 0.857D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=5.09D-05 DE=-4.29D-06 OVMax= 8.74D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.802765080762 Delta-E= -0.000033376239 Rises=F Damp=F DIIS: error= 9.38D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802765080762 IErMin= 1 ErrMin= 9.38D-06 ErrMax= 9.38D-06 EMaxC= 1.00D-01 BMatC= 3.40D-08 BMatP= 3.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=5.09D-05 DE=-3.34D-05 OVMax= 5.99D-05 Cycle 6 Pass 1 IDiag 1: E= -117.802765087838 Delta-E= -0.000000007076 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.802765087838 IErMin= 1 ErrMin= 9.38D-06 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 3.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D+00 0.570D+00 Coeff: 0.430D+00 0.570D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=2.05D-05 DE=-7.08D-09 OVMax= 2.38D-05 Cycle 7 Pass 1 IDiag 1: E= -117.802765093458 Delta-E= -0.000000005620 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.802765093458 IErMin= 3 ErrMin= 2.70D-06 ErrMax= 2.70D-06 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-01 0.173D+00 0.877D+00 Coeff: -0.497D-01 0.173D+00 0.877D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=5.14D-06 DE=-5.62D-09 OVMax= 7.96D-06 Cycle 8 Pass 1 IDiag 1: E= -117.802765093977 Delta-E= -0.000000000519 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.802765093977 IErMin= 4 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 4.37D-11 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-01 0.555D-02 0.133D+00 0.882D+00 Coeff: -0.209D-01 0.555D-02 0.133D+00 0.882D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.82D-08 MaxDP=1.40D-06 DE=-5.19D-10 OVMax= 2.31D-06 Cycle 9 Pass 1 IDiag 1: E= -117.802765093997 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.802765093997 IErMin= 5 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 4.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-03-0.286D-01-0.964D-01 0.376D+00 0.750D+00 Coeff: -0.636D-03-0.286D-01-0.964D-01 0.376D+00 0.750D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=5.10D-07 DE=-1.98D-11 OVMax= 9.83D-07 Cycle 10 Pass 1 IDiag 1: E= -117.802765094002 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.10D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.802765094002 IErMin= 6 ErrMin= 6.10D-08 ErrMax= 6.10D-08 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-02-0.100D-01-0.488D-01 0.271D-01 0.251D+00 0.779D+00 Coeff: 0.238D-02-0.100D-01-0.488D-01 0.271D-01 0.251D+00 0.779D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.72D-09 MaxDP=1.47D-07 DE=-5.20D-12 OVMax= 2.40D-07 SCF Done: E(UB+HF-LYP) = -117.802765094 A.U. after 10 cycles Convg = 0.9723D-08 -V/T = 2.0080 S**2 = 0.9846 KE= 1.168626569350D+02 PE=-4.105807787424D+02 EE= 1.067090279435D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9846, after 0.0513 Leave Link 502 at Fri Mar 20 14:52:40 2009, MaxMem= 157286400 cpu: 15.5 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 20 14:52:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 20 14:52:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 20 14:52:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 20 14:53:50 2009, MaxMem= 157286400 cpu: 63.3 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 9 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.36D-15 Conv= 1.00D-12. Inverted reduced A of dimension 174 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 14:54:47 2009, MaxMem= 157286400 cpu: 55.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 20 14:54:48 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 20 14:54:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Mar 20 14:55:42 2009, MaxMem= 157286400 cpu: 51.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.27780207D-01-1.72608782D-04-7.65353588D-02 Polarizability= 3.57903771D+01-9.58080838D-02 2.18683889D+01 -2.67980111D+00 1.66305925D-01 3.85162943D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000654532 -0.000031386 0.000598579 2 6 -0.005404151 0.000389659 -0.010234669 3 6 -0.004676180 -0.000152579 -0.000231090 4 1 0.000310672 0.000401003 -0.000013486 5 1 0.000297297 -0.000371016 -0.000037769 6 1 0.012303238 -0.000711156 0.006636311 7 1 -0.006980413 0.000297090 0.003242176 8 1 0.000003782 -0.000134514 -0.003143181 9 1 0.004800287 0.000312898 0.003183130 ------------------------------------------------------------------- Cartesian Forces: Max 0.012303238 RMS 0.004108410 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000655( 1) -0.000031( 10) 0.000599( 19) 2 C -0.005404( 2) 0.000390( 11) -0.010235( 20) 3 C -0.004676( 3) -0.000153( 12) -0.000231( 21) 4 H 0.000311( 4) 0.000401( 13) -0.000013( 22) 5 H 0.000297( 5) -0.000371( 14) -0.000038( 23) 6 H 0.012303( 6) -0.000711( 15) 0.006636( 24) 7 H -0.006980( 7) 0.000297( 16) 0.003242( 25) 8 H 0.000004( 8) -0.000135( 17) -0.003143( 26) 9 H 0.004800( 9) 0.000313( 18) 0.003183( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.012303238 RMS 0.004108410 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.481067D+00 2 -0.138813D-03 0.419191D+00 3 -0.900393D-02 -0.637054D-04 0.487491D+00 4 -0.788745D-01 0.156178D-02 -0.137566D-02 0.675103D+00 5 0.232224D-02 -0.389456D-01 0.400323D-03 -0.291382D-01 0.371438D-01 6 0.724158D-02 0.769811D-03 -0.236731D+00 0.136378D-01 -0.408171D-02 7 -0.203098D+00 -0.135418D-02 0.705660D-01 -0.422766D-02 -0.280542D-03 8 -0.133343D-02 -0.387086D-01 -0.182723D-02 0.658948D-03 0.179402D-02 9 0.621909D-01 -0.991792D-03 -0.113547D+00 0.342315D-01 -0.596301D-03 10 -0.993090D-01 -0.101179D+00 -0.361114D-01 0.165580D-03 -0.584992D-03 11 -0.972838D-01 -0.175011D+00 -0.588312D-01 0.158789D-02 0.303341D-02 12 -0.373365D-01 -0.625635D-01 -0.618841D-01 -0.166671D-01 -0.188734D-01 13 -0.996613D-01 0.101844D+00 -0.371145D-01 0.490141D-04 0.871941D-03 14 0.967531D-01 -0.175103D+00 0.598809D-01 -0.131231D-02 0.265805D-02 15 -0.360738D-01 0.616467D-01 -0.615985D-01 -0.175700D-01 0.192649D-01 16 0.397996D-02 0.135470D-03 0.515339D-02 -0.295075D+00 0.157324D-01 17 -0.490104D-03 0.597873D-02 -0.320201D-03 0.164152D-01 -0.640378D-03 18 -0.213575D-01 0.150594D-02 -0.763750D-02 -0.150159D+00 0.852905D-02 19 0.387663D-02 -0.209838D-03 -0.537856D-02 -0.293254D+00 0.108717D-01 20 -0.103676D-03 -0.163018D-02 0.276792D-03 0.104794D-01 -0.550415D-02 21 0.269157D-01 -0.694492D-03 -0.692589D-02 0.134138D+00 -0.458871D-02 22 0.402864D-02 0.698168D-03 0.266882D-01 -0.552525D-02 0.133967D-03 23 -0.191026D-03 -0.164549D-02 0.207662D-03 -0.735153D-04 0.967646D-03 24 -0.543614D-02 -0.127219D-03 -0.713121D-02 0.282868D-02 -0.796269D-04 25 -0.120099D-01 -0.135704D-02 -0.134235D-01 0.163941D-02 0.714348D-04 26 0.465510D-03 0.587448D-02 0.276587D-03 -0.179200D-03 -0.506807D-03 27 0.128597D-01 0.518232D-03 0.796485D-02 0.935786D-03 0.255252D-04 6 7 8 9 10 6 0.560364D+00 7 0.359786D-02 0.578270D+00 8 -0.251055D-04 0.152598D-01 0.418026D-01 9 -0.233362D-01 0.424848D-01 0.226351D-01 0.624155D+00 10 -0.355244D-02 -0.224202D-01 -0.174687D-01 -0.612050D-02 0.116297D+00 11 -0.229075D-02 -0.740615D-03 0.268821D-02 0.185805D-02 0.106994D+00 12 -0.182886D-01 0.825535D-02 0.794467D-02 0.479121D-02 0.417372D-01 13 -0.321490D-02 -0.225996D-01 0.170041D-01 -0.509240D-02 0.710930D-02 14 0.146326D-02 0.135068D-02 0.305358D-02 -0.247694D-02 0.116914D-01 15 -0.177520D-01 0.807226D-02 -0.803660D-02 0.454404D-02 0.280956D-02 16 -0.151713D+00 0.146141D-02 -0.648131D-04 0.918135D-03 0.402198D-04 17 0.884554D-02 0.180093D-03 -0.499966D-03 0.104663D-03 -0.141016D-03 18 -0.139706D+00 -0.234392D-02 -0.500372D-04 0.237084D-02 -0.723189D-03 19 0.136318D+00 0.482312D-03 0.102754D-04 -0.289419D-03 0.332997D-03 20 -0.453063D-02 0.633647D-04 0.964580D-03 0.496783D-04 0.369722D-03 21 -0.127295D+00 -0.296023D-02 -0.154282D-03 -0.546267D-02 -0.289401D-03 22 0.110461D-03 -0.533485D-01 -0.811429D-03 0.110574D-01 0.808287D-03 23 -0.387918D-04 -0.677438D-03 -0.708565D-02 -0.107465D-01 0.888760D-03 24 0.574724D-03 0.137138D-01 -0.110970D-01 -0.355123D+00 0.260875D-03 25 -0.242574D-02 -0.274520D+00 -0.132548D-01 -0.139380D+00 -0.302466D-02 26 -0.111624D-03 -0.138012D-01 -0.400885D-02 -0.983604D-02 -0.569417D-03 27 0.216987D-02 -0.141386D+00 -0.938955D-02 -0.138392D+00 0.198933D-02 11 12 13 14 15 11 0.197836D+00 12 0.657613D-01 0.737193D-01 13 -0.116775D-01 0.274887D-02 0.116586D+00 14 -0.268059D-01 0.717932D-02 -0.107335D+00 0.197932D+00 15 -0.720754D-02 0.428379D-02 0.416467D-01 -0.653673D-01 0.735035D-01 16 0.691198D-03 0.379323D-03 0.135297D-03 -0.888416D-03 0.435169D-03 17 -0.162573D-02 -0.439644D-03 0.211978D-03 -0.144325D-02 0.504837D-03 18 0.402816D-03 -0.319178D-02 -0.746330D-03 -0.477449D-03 -0.366491D-02 19 0.329141D-04 0.482198D-03 0.413787D-03 -0.207597D-04 0.462403D-03 20 0.642362D-03 0.742816D-03 -0.571540D-03 0.674032D-03 -0.716170D-03 21 -0.517192D-03 0.666701D-03 -0.261897D-03 0.504637D-03 0.846533D-03 22 -0.448920D-03 -0.454100D-03 0.649764D-03 0.451564D-03 -0.443379D-03 23 0.666536D-03 0.184879D-03 -0.821707D-03 0.635601D-03 0.554745D-05 24 0.252567D-03 0.407363D-03 0.322887D-03 -0.269337D-03 0.310516D-03 25 0.845288D-03 0.854829D-03 -0.268231D-02 -0.690753D-03 0.661100D-03 26 -0.142313D-02 0.635543D-04 0.473434D-03 -0.160104D-02 -0.944363D-04 27 0.571886D-03 -0.503791D-03 0.171161D-02 -0.437188D-03 -0.472953D-03 16 17 18 19 20 16 0.302857D+00 17 -0.165623D-01 -0.430978D-02 18 0.159849D+00 -0.928564D-02 0.142410D+00 19 -0.137537D-01 0.494024D-03 0.138423D-01 0.301219D+00 20 0.980243D-03 0.272889D-02 -0.694368D-03 -0.112123D-01 0.137723D-02 21 -0.143411D-01 0.555213D-03 0.909896D-02 -0.145154D+00 0.484360D-02 22 0.137085D-03 -0.319035D-04 0.310033D-03 0.279980D-03 -0.298472D-04 23 -0.271445D-04 -0.325673D-03 -0.153848D-04 0.520430D-05 0.106581D-02 24 -0.169162D-05 -0.175157D-04 0.317450D-03 -0.161048D-03 0.112604D-04 25 0.218094D-03 -0.759528D-04 0.132908D-02 0.403276D-03 0.246415D-04 26 0.338132D-05 0.137148D-03 0.850707D-04 0.287508D-04 -0.318581D-03 27 -0.679405D-03 0.527422D-04 0.350700D-05 -0.122375D-03 0.170171D-04 21 22 23 24 25 21 0.129578D+00 22 0.177588D-02 0.488304D-01 23 0.306518D-04 0.715179D-03 0.336237D-02 24 -0.550890D-03 -0.162083D-01 0.114881D-01 0.369704D+00 25 0.176264D-03 0.413963D-02 0.181687D-03 0.468096D-02 0.285836D+00 26 0.205722D-04 -0.676779D-03 0.235885D-02 -0.161253D-03 0.142555D-01 27 0.443997D-04 -0.228362D-01 -0.111623D-02 -0.850904D-02 0.147527D+00 26 27 26 -0.512060D-03 27 0.975757D-02 0.137695D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.481067D+00 2 -0.788745D-01 0.675103D+00 3 -0.203098D+00 -0.422766D-02 0.578270D+00 4 -0.993090D-01 0.165580D-03 -0.224202D-01 0.116297D+00 5 -0.996613D-01 0.490141D-04 -0.225996D-01 0.710930D-02 0.116586D+00 6 0.397996D-02 -0.295075D+00 0.146141D-02 0.402198D-04 0.135297D-03 7 0.387663D-02 -0.293254D+00 0.482312D-03 0.332997D-03 0.413787D-03 8 0.402864D-02 -0.552525D-02 -0.533485D-01 0.808287D-03 0.649764D-03 9 -0.120099D-01 0.163941D-02 -0.274520D+00 -0.302466D-02 -0.268231D-02 10 -0.138813D-03 0.156178D-02 -0.135418D-02 -0.101179D+00 0.101844D+00 11 0.232224D-02 -0.291382D-01 -0.280542D-03 -0.584992D-03 0.871941D-03 12 -0.133343D-02 0.658948D-03 0.152598D-01 -0.174687D-01 0.170041D-01 13 -0.972838D-01 0.158789D-02 -0.740615D-03 0.106994D+00 -0.116775D-01 14 0.967531D-01 -0.131231D-02 0.135068D-02 0.116914D-01 -0.107335D+00 15 -0.490104D-03 0.164152D-01 0.180093D-03 -0.141016D-03 0.211978D-03 16 -0.103676D-03 0.104794D-01 0.633647D-04 0.369722D-03 -0.571540D-03 17 -0.191026D-03 -0.735153D-04 -0.677438D-03 0.888760D-03 -0.821707D-03 18 0.465510D-03 -0.179200D-03 -0.138012D-01 -0.569417D-03 0.473434D-03 19 -0.900393D-02 -0.137566D-02 0.705660D-01 -0.361114D-01 -0.371145D-01 20 0.724158D-02 0.136378D-01 0.359786D-02 -0.355244D-02 -0.321490D-02 21 0.621909D-01 0.342315D-01 0.424848D-01 -0.612050D-02 -0.509240D-02 22 -0.373365D-01 -0.166671D-01 0.825535D-02 0.417372D-01 0.274887D-02 23 -0.360738D-01 -0.175700D-01 0.807226D-02 0.280956D-02 0.416467D-01 24 -0.213575D-01 -0.150159D+00 -0.234392D-02 -0.723189D-03 -0.746330D-03 25 0.269157D-01 0.134138D+00 -0.296023D-02 -0.289401D-03 -0.261897D-03 26 -0.543614D-02 0.282868D-02 0.137138D-01 0.260875D-03 0.322887D-03 27 0.128597D-01 0.935786D-03 -0.141386D+00 0.198933D-02 0.171161D-02 6 7 8 9 10 6 0.302857D+00 7 -0.137537D-01 0.301219D+00 8 0.137085D-03 0.279980D-03 0.488304D-01 9 0.218094D-03 0.403276D-03 0.413963D-02 0.285836D+00 10 0.135470D-03 -0.209838D-03 0.698168D-03 -0.135704D-02 0.419191D+00 11 0.157324D-01 0.108717D-01 0.133967D-03 0.714348D-04 -0.389456D-01 12 -0.648131D-04 0.102754D-04 -0.811429D-03 -0.132548D-01 -0.387086D-01 13 0.691198D-03 0.329141D-04 -0.448920D-03 0.845288D-03 -0.175011D+00 14 -0.888416D-03 -0.207597D-04 0.451564D-03 -0.690753D-03 -0.175103D+00 15 -0.165623D-01 0.494024D-03 -0.319035D-04 -0.759528D-04 0.597873D-02 16 0.980243D-03 -0.112123D-01 -0.298472D-04 0.246415D-04 -0.163018D-02 17 -0.271445D-04 0.520430D-05 0.715179D-03 0.181687D-03 -0.164549D-02 18 0.338132D-05 0.287508D-04 -0.676779D-03 0.142555D-01 0.587448D-02 19 0.515339D-02 -0.537856D-02 0.266882D-01 -0.134235D-01 -0.637054D-04 20 -0.151713D+00 0.136318D+00 0.110461D-03 -0.242574D-02 0.769811D-03 21 0.918135D-03 -0.289419D-03 0.110574D-01 -0.139380D+00 -0.991792D-03 22 0.379323D-03 0.482198D-03 -0.454100D-03 0.854829D-03 -0.625635D-01 23 0.435169D-03 0.462403D-03 -0.443379D-03 0.661100D-03 0.616467D-01 24 0.159849D+00 0.138423D-01 0.310033D-03 0.132908D-02 0.150594D-02 25 -0.143411D-01 -0.145154D+00 0.177588D-02 0.176264D-03 -0.694492D-03 26 -0.169162D-05 -0.161048D-03 -0.162083D-01 0.468096D-02 -0.127219D-03 27 -0.679405D-03 -0.122375D-03 -0.228362D-01 0.147527D+00 0.518232D-03 11 12 13 14 15 11 0.371438D-01 12 0.179402D-02 0.418026D-01 13 0.303341D-02 0.268821D-02 0.197836D+00 14 0.265805D-02 0.305358D-02 -0.268059D-01 0.197932D+00 15 -0.640378D-03 -0.499966D-03 -0.162573D-02 -0.144325D-02 -0.430978D-02 16 -0.550415D-02 0.964580D-03 0.642362D-03 0.674032D-03 0.272889D-02 17 0.967646D-03 -0.708565D-02 0.666536D-03 0.635601D-03 -0.325673D-03 18 -0.506807D-03 -0.400885D-02 -0.142313D-02 -0.160104D-02 0.137148D-03 19 0.400323D-03 -0.182723D-02 -0.588312D-01 0.598809D-01 -0.320201D-03 20 -0.408171D-02 -0.251055D-04 -0.229075D-02 0.146326D-02 0.884554D-02 21 -0.596301D-03 0.226351D-01 0.185805D-02 -0.247694D-02 0.104663D-03 22 -0.188734D-01 0.794467D-02 0.657613D-01 0.717932D-02 -0.439644D-03 23 0.192649D-01 -0.803660D-02 -0.720754D-02 -0.653673D-01 0.504837D-03 24 0.852905D-02 -0.500372D-04 0.402816D-03 -0.477449D-03 -0.928564D-02 25 -0.458871D-02 -0.154282D-03 -0.517192D-03 0.504637D-03 0.555213D-03 26 -0.796269D-04 -0.110970D-01 0.252567D-03 -0.269337D-03 -0.175157D-04 27 0.255252D-04 -0.938955D-02 0.571886D-03 -0.437188D-03 0.527422D-04 16 17 18 19 20 16 0.137723D-02 17 0.106581D-02 0.336237D-02 18 -0.318581D-03 0.235885D-02 -0.512060D-03 19 0.276792D-03 0.207662D-03 0.276587D-03 0.487491D+00 20 -0.453063D-02 -0.387918D-04 -0.111624D-03 -0.236731D+00 0.560364D+00 21 0.496783D-04 -0.107465D-01 -0.983604D-02 -0.113547D+00 -0.233362D-01 22 0.742816D-03 0.184879D-03 0.635543D-04 -0.618841D-01 -0.182886D-01 23 -0.716170D-03 0.554745D-05 -0.944363D-04 -0.615985D-01 -0.177520D-01 24 -0.694368D-03 -0.153848D-04 0.850707D-04 -0.763750D-02 -0.139706D+00 25 0.484360D-02 0.306518D-04 0.205722D-04 -0.692589D-02 -0.127295D+00 26 0.112604D-04 0.114881D-01 -0.161253D-03 -0.713121D-02 0.574724D-03 27 0.170171D-04 -0.111623D-02 0.975757D-02 0.796485D-02 0.216987D-02 21 22 23 24 25 21 0.624155D+00 22 0.479121D-02 0.737193D-01 23 0.454404D-02 0.428379D-02 0.735035D-01 24 0.237084D-02 -0.319178D-02 -0.366491D-02 0.142410D+00 25 -0.546267D-02 0.666701D-03 0.846533D-03 0.909896D-02 0.129578D+00 26 -0.355123D+00 0.407363D-03 0.310516D-03 0.317450D-03 -0.550890D-03 27 -0.138392D+00 -0.503791D-03 -0.472953D-03 0.350700D-05 0.443997D-04 26 27 26 0.369704D+00 27 -0.850904D-02 0.137695D+00 Leave Link 716 at Fri Mar 20 14:55:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 4 Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48107 Y1 -0.00014 0.41919 Z1 -0.00900 -0.00006 0.48749 X2 -0.07887 0.00156 -0.00138 0.67510 Y2 0.00232 -0.03895 0.00040 -0.02914 0.03714 Z2 0.00724 0.00077 -0.23673 0.01364 -0.00408 X3 -0.20310 -0.00135 0.07057 -0.00423 -0.00028 Y3 -0.00133 -0.03871 -0.00183 0.00066 0.00179 Z3 0.06219 -0.00099 -0.11355 0.03423 -0.00060 X4 -0.09931 -0.10118 -0.03611 0.00017 -0.00058 Y4 -0.09728 -0.17501 -0.05883 0.00159 0.00303 Z4 -0.03734 -0.06256 -0.06188 -0.01667 -0.01887 X5 -0.09966 0.10184 -0.03711 0.00005 0.00087 Y5 0.09675 -0.17510 0.05988 -0.00131 0.00266 Z5 -0.03607 0.06165 -0.06160 -0.01757 0.01926 X6 0.00398 0.00014 0.00515 -0.29508 0.01573 Y6 -0.00049 0.00598 -0.00032 0.01642 -0.00064 Z6 -0.02136 0.00151 -0.00764 -0.15016 0.00853 X7 0.00388 -0.00021 -0.00538 -0.29325 0.01087 Y7 -0.00010 -0.00163 0.00028 0.01048 -0.00550 Z7 0.02692 -0.00069 -0.00693 0.13414 -0.00459 X8 0.00403 0.00070 0.02669 -0.00553 0.00013 Y8 -0.00019 -0.00165 0.00021 -0.00007 0.00097 Z8 -0.00544 -0.00013 -0.00713 0.00283 -0.00008 X9 -0.01201 -0.00136 -0.01342 0.00164 0.00007 Y9 0.00047 0.00587 0.00028 -0.00018 -0.00051 Z9 0.01286 0.00052 0.00796 0.00094 0.00003 Z2 X3 Y3 Z3 X4 Z2 0.56036 X3 0.00360 0.57827 Y3 -0.00003 0.01526 0.04180 Z3 -0.02334 0.04248 0.02264 0.62415 X4 -0.00355 -0.02242 -0.01747 -0.00612 0.11630 Y4 -0.00229 -0.00074 0.00269 0.00186 0.10699 Z4 -0.01829 0.00826 0.00794 0.00479 0.04174 X5 -0.00321 -0.02260 0.01700 -0.00509 0.00711 Y5 0.00146 0.00135 0.00305 -0.00248 0.01169 Z5 -0.01775 0.00807 -0.00804 0.00454 0.00281 X6 -0.15171 0.00146 -0.00006 0.00092 0.00004 Y6 0.00885 0.00018 -0.00050 0.00010 -0.00014 Z6 -0.13971 -0.00234 -0.00005 0.00237 -0.00072 X7 0.13632 0.00048 0.00001 -0.00029 0.00033 Y7 -0.00453 0.00006 0.00096 0.00005 0.00037 Z7 -0.12729 -0.00296 -0.00015 -0.00546 -0.00029 X8 0.00011 -0.05335 -0.00081 0.01106 0.00081 Y8 -0.00004 -0.00068 -0.00709 -0.01075 0.00089 Z8 0.00057 0.01371 -0.01110 -0.35512 0.00026 X9 -0.00243 -0.27452 -0.01325 -0.13938 -0.00302 Y9 -0.00011 -0.01380 -0.00401 -0.00984 -0.00057 Z9 0.00217 -0.14139 -0.00939 -0.13839 0.00199 Y4 Z4 X5 Y5 Z5 Y4 0.19784 Z4 0.06576 0.07372 X5 -0.01168 0.00275 0.11659 Y5 -0.02681 0.00718 -0.10733 0.19793 Z5 -0.00721 0.00428 0.04165 -0.06537 0.07350 X6 0.00069 0.00038 0.00014 -0.00089 0.00044 Y6 -0.00163 -0.00044 0.00021 -0.00144 0.00050 Z6 0.00040 -0.00319 -0.00075 -0.00048 -0.00366 X7 0.00003 0.00048 0.00041 -0.00002 0.00046 Y7 0.00064 0.00074 -0.00057 0.00067 -0.00072 Z7 -0.00052 0.00067 -0.00026 0.00050 0.00085 X8 -0.00045 -0.00045 0.00065 0.00045 -0.00044 Y8 0.00067 0.00018 -0.00082 0.00064 0.00001 Z8 0.00025 0.00041 0.00032 -0.00027 0.00031 X9 0.00085 0.00085 -0.00268 -0.00069 0.00066 Y9 -0.00142 0.00006 0.00047 -0.00160 -0.00009 Z9 0.00057 -0.00050 0.00171 -0.00044 -0.00047 X6 Y6 Z6 X7 Y7 X6 0.30286 Y6 -0.01656 -0.00431 Z6 0.15985 -0.00929 0.14241 X7 -0.01375 0.00049 0.01384 0.30122 Y7 0.00098 0.00273 -0.00069 -0.01121 0.00138 Z7 -0.01434 0.00056 0.00910 -0.14515 0.00484 X8 0.00014 -0.00003 0.00031 0.00028 -0.00003 Y8 -0.00003 -0.00033 -0.00002 0.00001 0.00107 Z8 0.00000 -0.00002 0.00032 -0.00016 0.00001 X9 0.00022 -0.00008 0.00133 0.00040 0.00002 Y9 0.00000 0.00014 0.00009 0.00003 -0.00032 Z9 -0.00068 0.00005 0.00000 -0.00012 0.00002 Z7 X8 Y8 Z8 X9 Z7 0.12958 X8 0.00178 0.04883 Y8 0.00003 0.00072 0.00336 Z8 -0.00055 -0.01621 0.01149 0.36970 X9 0.00018 0.00414 0.00018 0.00468 0.28584 Y9 0.00002 -0.00068 0.00236 -0.00016 0.01426 Z9 0.00004 -0.02284 -0.00112 -0.00851 0.14753 Y9 Z9 Y9 -0.00051 Z9 0.00976 0.13770 ANGLE THETA= 26.04113 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.01058 0.00088 0.00000 -0.00113 -0.00113 0.00944 Y1 0.00101 0.00003 0.00000 0.00003 0.00003 0.00105 Z1 0.00400 -0.00025 0.00000 0.00031 0.00031 0.00431 X2 0.00662 -0.00019 0.00000 -0.00112 -0.00112 0.00550 Y2 -0.00061 -0.00012 0.00000 0.00014 0.00014 -0.00047 Z2 2.82015 -0.00205 0.00000 -0.00081 -0.00081 2.81934 X3 2.51878 -0.00088 0.00000 -0.00037 -0.00037 2.51842 Y3 0.00235 0.00012 0.00000 -0.00004 -0.00004 0.00232 Z3 -1.27149 0.00055 0.00000 -0.00035 -0.00035 -1.27184 X4 -1.12113 -0.00023 0.00000 0.00184 0.00184 -1.11930 Y4 -1.63999 0.00007 0.00000 0.00104 0.00104 -1.63895 Z4 -0.69022 0.00060 0.00000 -0.00239 -0.00239 -0.69260 X5 -1.12481 -0.00038 0.00000 0.00184 0.00184 -1.12297 Y5 1.64186 -0.00005 0.00000 -0.00097 -0.00097 1.64089 Z5 -0.68406 0.00087 0.00000 -0.00271 -0.00271 -0.68677 X6 1.72456 0.00080 0.00000 0.03480 0.03480 1.75937 Y6 -0.09562 -0.00361 0.00000 -0.00429 -0.00429 -0.09991 Z6 3.89430 0.00398 0.00000 0.00608 0.00608 3.90038 X7 -1.76159 -0.00075 0.00000 -0.01833 -0.01833 -1.77992 Y7 0.06257 0.00228 0.00000 0.00192 0.00192 0.06449 Z7 3.84186 0.00072 0.00000 0.00818 0.00818 3.85004 X8 2.63077 0.00022 0.00000 -0.00017 -0.00017 2.63060 Y8 -0.06027 -0.00222 0.00000 -0.00090 -0.00090 -0.06117 Z8 -3.32239 -0.00022 0.00000 -0.00863 -0.00863 -3.33103 X9 4.26589 0.00101 0.00000 0.01120 0.01120 4.27709 Y9 0.09644 0.00344 0.00000 0.00159 0.00159 0.09803 Z9 -0.20462 0.00008 0.00000 0.00962 0.00962 -0.19500 Item Value Threshold Pt 4 Converged? Maximum Force 0.003984 0.000225 NO RMS Force 0.001505 0.000150 NO Maximum Displacement 0.034803 0.000900 NO RMS Displacement 0.008595 0.000600 NO Predicted change in energy=-3.748211D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Fri Mar 20 14:55:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004998 0.000553 0.002280 2 2 C 0 0.002910 -0.000251 1.491928 3 3 C 0 1.332689 0.001226 -0.673029 4 4 H 0 -0.592307 -0.867293 -0.366509 5 5 H 0 -0.594248 0.868322 -0.363423 6 6 H 0 0.931017 -0.052872 2.063990 7 7 H 0 -0.941893 0.034128 2.037353 8 8 H 0 1.392053 -0.032370 -1.762703 9 9 H 0 2.263340 0.051873 -0.103191 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004998 0.000553 0.002280 2 6 0 0.002910 -0.000251 1.491928 3 6 0 1.332689 0.001226 -0.673029 4 1 0 -0.592307 -0.867293 -0.366509 5 1 0 -0.594248 0.868322 -0.363423 6 1 0 0.931017 -0.052872 2.063990 7 1 0 -0.941893 0.034128 2.037353 8 1 0 1.392053 -0.032370 -1.762703 9 1 0 2.263340 0.051873 -0.103191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489650 0.000000 3 C 1.489566 2.540739 0.000000 4 H 1.116215 2.135377 2.133985 0.000000 5 H 1.116180 2.133857 2.135602 1.735619 0.000000 6 H 2.260754 1.091515 2.766864 2.981799 3.011206 7 H 2.244828 1.091477 3.538499 2.591008 2.565242 8 H 2.245033 3.538838 1.091807 2.565958 2.591258 9 H 2.261386 2.767068 1.092425 3.011466 2.983306 6 7 8 9 6 H 0.000000 7 H 1.875118 0.000000 8 H 3.854420 4.460062 0.000000 9 H 2.546120 3.854317 1.876225 0.000000 Interatomic angles: C2-C1-C3=117.0398 C2-C1-H4=109.2216 C3-C1-H4=109.1188 C2-H4-C3= 73.0409 C2-C1-H5=109.1053 C3-C1-H5=109.2469 C2-H5-C3= 73.039 H4-C1-H5=102.0589 C2-H5-H4= 66.0581 C3-H4-H5= 66.0632 C1-C2-H6=121.5291 C3-C1-H6= 92.772 C3-C2-H6= 90.0907 H4-C1-H6=120.1402 H4-C2-H6=132.3427 H4-C3-H6= 73.6801 H5-C1-H6=122.4844 H5-C2-H6=135.5017 H5-C3-H6= 74.5463 H5-H4-H6= 74.0971 C1-C2-H7=120.0601 C3-C1-H7=141.9025 C3-C2-H7=151.5022 H4-C1-H7= 94.9009 H4-C2-H7=101.912 C3-H4-H7= 96.51 H5-C1-H7= 93.3789 H5-C2-H7=100.3365 C3-H5-H7= 97.2342 H4-H5-H7= 71.1328 C1-H7-H6= 65.8499 H6-C2-H7=118.4016 C3-H6-H7= 97.472 H4-H7-H6= 82.0837 H5-H7-H6= 83.8588 C2-C1-H8=141.9088 C1-C3-H8=120.0611 C2-C3-H8=151.5067 H4-C1-H8= 93.4091 C2-H4-H8= 97.2312 H4-C3-H8=100.3628 H5-C1-H8= 94.9058 C2-H5-H8= 96.5184 H5-C3-H8=101.9023 H5-H4-H8= 71.1221 H6-C1-H8=117.6158 H6-C3-H8=174.0278 H6-H4-H8= 87.6828 H6-H5-H8= 86.6003 H7-C1-H8=166.7905 H7-H4-H8=119.733 H7-H5-H8=119.7508 C2-C1-H9= 92.7542 C1-C3-H9=121.525 C2-C3-H9= 90.0817 H4-C1-H9=122.4546 H4-C2-H9= 74.5529 H4-C3-H9=135.4327 H5-C1-H9=120.2136 H5-C2-H9= 73.7228 H5-C3-H9=132.3942 H4-H5-H9= 74.0626 H6-C1-H9= 68.5318 C2-H6-H9= 89.8199 C3-H9-H6= 89.788 H4-H6-H9= 65.466 H5-H9-H6= 65.4354 H7-C1-H9=117.5928 H7-C2-H9=174.0436 H7-H4-H9= 86.5964 H7-H5-H9= 87.6604 H7-H6-H9=120.5746 C1-H8-H9= 65.8508 C2-H9-H8= 97.451 H8-C3-H9=118.4058 H4-H8-H9= 83.8267 H5-H8-H9= 82.1103 H6-H9-H8=120.5312 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3496866 9.4391515 7.9377952 Leave Link 202 at Fri Mar 20 14:55:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0705849014 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 20 14:55:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 20 14:55:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 14:55:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9847 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -117.832894092031 Leave Link 401 at Fri Mar 20 14:55:51 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803053122595 DIIS: error= 7.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803053122595 IErMin= 1 ErrMin= 7.61D-04 ErrMax= 7.61D-04 EMaxC= 1.00D-01 BMatC= 2.16D-04 BMatP= 2.16D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.80D-04 MaxDP=3.45D-03 OVMax= 3.19D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803119186698 Delta-E= -0.000066064103 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803119186698 IErMin= 2 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 2.16D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: 0.177D+00 0.823D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.177D+00 0.823D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.51D-05 MaxDP=1.67D-03 DE=-6.61D-05 OVMax= 1.43D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803123175183 Delta-E= -0.000003988485 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803123175183 IErMin= 3 ErrMin= 1.77D-04 ErrMax= 1.77D-04 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 2.59D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.182D-01 0.416D+00 0.565D+00 Coeff-En: 0.000D+00 0.307D+00 0.693D+00 Coeff: 0.182D-01 0.416D+00 0.566D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=5.41D-04 DE=-3.99D-06 OVMax= 5.01D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803126683523 Delta-E= -0.000003508340 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803126683523 IErMin= 4 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 8.11D-08 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-02 0.584D-01 0.116D+00 0.829D+00 Coeff: -0.328D-02 0.584D-01 0.116D+00 0.829D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=4.37D-05 DE=-3.51D-06 OVMax= 5.09D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803158041400 Delta-E= -0.000031357877 Rises=F Damp=F DIIS: error= 7.66D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803158041400 IErMin= 1 ErrMin= 7.66D-06 ErrMax= 7.66D-06 EMaxC= 1.00D-01 BMatC= 2.52D-08 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=4.37D-05 DE=-3.14D-05 OVMax= 4.02D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803158046485 Delta-E= -0.000000005085 Rises=F Damp=F DIIS: error= 8.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803158046485 IErMin= 1 ErrMin= 7.66D-06 ErrMax= 8.65D-06 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 2.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D+00 0.602D+00 Coeff: 0.398D+00 0.602D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.39D-07 MaxDP=1.74D-05 DE=-5.08D-09 OVMax= 2.05D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803158049759 Delta-E= -0.000000003274 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803158049759 IErMin= 3 ErrMin= 2.76D-06 ErrMax= 2.76D-06 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.235D+00 0.785D+00 Coeff: -0.201D-01 0.235D+00 0.785D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=5.08D-06 DE=-3.27D-09 OVMax= 5.91D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803158050160 Delta-E= -0.000000000401 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803158050160 IErMin= 4 ErrMin= 2.25D-07 ErrMax= 2.25D-07 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-01 0.476D-01 0.196D+00 0.771D+00 Coeff: -0.143D-01 0.476D-01 0.196D+00 0.771D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.65D-08 MaxDP=1.10D-06 DE=-4.01D-10 OVMax= 1.39D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803158050168 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803158050168 IErMin= 5 ErrMin= 1.26D-07 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 4.48D-12 BMatP= 2.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02-0.128D-01-0.376D-01 0.201D+00 0.851D+00 Coeff: -0.131D-02-0.128D-01-0.376D-01 0.201D+00 0.851D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=4.27D-07 DE=-8.19D-12 OVMax= 1.12D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803158050170 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.15D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803158050170 IErMin= 6 ErrMin= 6.15D-08 ErrMax= 6.15D-08 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 4.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.170D-01-0.631D-01-0.102D+00 0.352D+00 0.827D+00 Coeff: 0.269D-02-0.170D-01-0.631D-01-0.102D+00 0.352D+00 0.827D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=2.24D-07 DE=-2.10D-12 OVMax= 3.25D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803158050171 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.51D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803158050171 IErMin= 7 ErrMin= 7.51D-09 ErrMax= 7.51D-09 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 1.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-03-0.278D-03-0.995D-03-0.146D-01-0.279D-01 0.526D-01 Coeff-Com: 0.991D+00 Coeff: 0.213D-03-0.278D-03-0.995D-03-0.146D-01-0.279D-01 0.526D-01 Coeff: 0.991D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.81D-09 MaxDP=3.00D-08 DE=-2.84D-13 OVMax= 6.02D-08 SCF Done: E(UB+HF-LYP) = -117.803158050 A.U. after 11 cycles Convg = 0.1807D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168099726877D+02 PE=-4.102735474486D+02 EE= 1.065898318094D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0524 Leave Link 502 at Fri Mar 20 14:56:10 2009, MaxMem= 157286400 cpu: 17.4 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 20 14:56:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 20 14:56:12 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 20 14:56:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 20 14:57:18 2009, MaxMem= 157286400 cpu: 63.3 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 9 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.17D-15 Conv= 1.00D-12. Inverted reduced A of dimension 174 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 14:58:15 2009, MaxMem= 157286400 cpu: 55.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 20 14:58:16 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 20 14:58:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Mar 20 14:59:10 2009, MaxMem= 157286400 cpu: 51.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30291094D-01-3.09427067D-04-7.99079839D-02 Polarizability= 3.61911945D+01-1.08786847D-01 2.18771826D+01 -2.62938317D+00 1.64929065D-01 3.88536318D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054846 0.000003894 0.000020331 2 6 -0.000408716 0.000015592 -0.000546891 3 6 -0.000127453 0.000000831 -0.000034762 4 1 0.000008991 0.000003711 -0.000010745 5 1 0.000007232 -0.000003300 -0.000009420 6 1 0.000690959 -0.000086191 0.000419345 7 1 -0.000271226 0.000043421 0.000130019 8 1 0.000001267 -0.000034474 -0.000072284 9 1 0.000153791 0.000056516 0.000104408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690959 RMS 0.000218145 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000055( 1) 0.000004( 10) 0.000020( 19) 2 C -0.000409( 2) 0.000016( 11) -0.000547( 20) 3 C -0.000127( 3) 0.000001( 12) -0.000035( 21) 4 H 0.000009( 4) 0.000004( 13) -0.000011( 22) 5 H 0.000007( 5) -0.000003( 14) -0.000009( 23) 6 H 0.000691( 6) -0.000086( 15) 0.000419( 24) 7 H -0.000271( 7) 0.000043( 16) 0.000130( 25) 8 H 0.000001( 8) -0.000034( 17) -0.000072( 26) 9 H 0.000154( 9) 0.000057( 18) 0.000104( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000690959 RMS 0.000218145 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480223D+00 2 -0.150610D-03 0.420666D+00 3 -0.775118D-02 -0.570566D-04 0.488020D+00 4 -0.779449D-01 0.159906D-02 -0.106748D-02 0.632168D+00 5 0.236271D-02 -0.384221D-01 0.392733D-03 -0.273264D-01 0.446924D-01 6 0.723560D-02 0.754301D-03 -0.237469D+00 0.286320D-02 -0.340197D-02 7 -0.202363D+00 -0.134397D-02 0.703144D-01 -0.427839D-02 -0.297677D-03 8 -0.132603D-02 -0.384080D-01 -0.185170D-02 0.667059D-03 0.175384D-02 9 0.621446D-01 -0.998106D-03 -0.113011D+00 0.339395D-01 -0.599955D-03 10 -0.993515D-01 -0.101703D+00 -0.365339D-01 0.200975D-03 -0.582633D-03 11 -0.977604D-01 -0.175918D+00 -0.594038D-01 0.158439D-02 0.303287D-02 12 -0.377488D-01 -0.631937D-01 -0.620573D-01 -0.165665D-01 -0.188099D-01 13 -0.996883D-01 0.102318D+00 -0.375490D-01 0.798024D-04 0.875278D-03 14 0.971816D-01 -0.175960D+00 0.604652D-01 -0.131402D-02 0.266013D-02 15 -0.364581D-01 0.622599D-01 -0.618083D-01 -0.174868D-01 0.191913D-01 16 0.345395D-02 0.157583D-03 0.474113D-02 -0.269088D+00 0.143656D-01 17 -0.479384D-03 0.574568D-02 -0.311704D-03 0.150603D-01 -0.611284D-02 18 -0.211854D-01 0.154433D-02 -0.757200D-02 -0.129236D+00 0.757006D-02 19 0.362013D-02 -0.212622D-03 -0.527217D-02 -0.277208D+00 0.103922D-01 20 -0.102497D-03 -0.170616D-02 0.273853D-03 0.998933D-02 -0.806932D-02 21 0.266953D-01 -0.700119D-03 -0.676440D-02 0.123695D+00 -0.428703D-02 22 0.403127D-02 0.700180D-03 0.265075D-01 -0.549624D-02 0.138015D-03 23 -0.188064D-03 -0.169352D-02 0.213814D-03 -0.740889D-04 0.931757D-03 24 -0.548342D-02 -0.128224D-03 -0.714130D-02 0.282699D-02 -0.792259D-04 25 -0.119800D-01 -0.136392D-02 -0.133893D-01 0.156727D-02 0.729625D-04 26 0.462683D-03 0.569624D-02 0.278599D-03 -0.185580D-03 -0.466740D-03 27 0.125515D-01 0.518602D-03 0.780313D-02 0.103238D-02 0.240163D-04 6 7 8 9 10 6 0.548378D+00 7 0.373919D-02 0.566333D+00 8 -0.156985D-04 0.146322D-01 0.448521D-01 9 -0.233930D-01 0.346430D-01 0.220778D-01 0.611588D+00 10 -0.351042D-02 -0.224151D-01 -0.174846D-01 -0.609112D-02 0.116326D+00 11 -0.232989D-02 -0.756227D-03 0.266669D-02 0.183659D-02 0.107493D+00 12 -0.182860D-01 0.825383D-02 0.790329D-02 0.477363D-02 0.421101D-01 13 -0.316967D-02 -0.225948D-01 0.170175D-01 -0.505576D-02 0.712477D-02 14 0.148335D-02 0.137216D-02 0.303290D-02 -0.245866D-02 0.117265D-01 15 -0.177195D-01 0.806543D-02 -0.799858D-02 0.452491D-02 0.281473D-02 16 -0.131266D+00 0.145281D-02 -0.656166D-04 0.104115D-02 0.157928D-04 17 0.792175D-02 0.188896D-03 -0.452836D-03 0.105314D-03 -0.123783D-03 18 -0.130415D+00 -0.241267D-02 -0.512115D-04 0.226378D-02 -0.716176D-03 19 0.126533D+00 0.473413D-03 0.943572D-05 -0.203315D-03 0.330097D-03 20 -0.425123D-02 0.652606D-04 0.931934D-03 0.470598D-04 0.368795D-03 21 -0.123800D+00 -0.297323D-02 -0.157893D-03 -0.542085D-02 -0.284611D-03 22 0.542110D-04 -0.541790D-01 -0.831516D-03 0.105623D-01 0.805743D-03 23 -0.440655D-04 -0.689415D-03 -0.811882D-02 -0.105373D-01 0.874418D-03 24 0.549929D-03 0.134721D-01 -0.108783D-01 -0.346037D+00 0.265730D-03 25 -0.247874D-02 -0.262429D+00 -0.126184D-01 -0.130980D+00 -0.303696D-02 26 -0.116555D-03 -0.131712D-01 -0.625778D-02 -0.947276D-02 -0.567999D-03 27 0.215474D-02 -0.133102D+00 -0.902777D-02 -0.135289D+00 0.194569D-02 11 12 13 14 15 11 0.198732D+00 12 0.663745D-01 0.738953D-01 13 -0.117110D-01 0.275540D-02 0.116598D+00 14 -0.268189D-01 0.719323D-02 -0.107785D+00 0.198773D+00 15 -0.721494D-02 0.430290D-02 0.420209D-01 -0.659719D-01 0.736994D-01 16 0.703356D-03 0.300375D-03 0.112082D-03 -0.903843D-03 0.352681D-03 17 -0.158841D-02 -0.456301D-03 0.194215D-03 -0.140555D-02 0.533994D-03 18 0.415812D-03 -0.317400D-02 -0.739629D-03 -0.494764D-03 -0.366040D-02 19 0.401862D-04 0.482986D-03 0.411426D-03 -0.280369D-04 0.464884D-03 20 0.632477D-03 0.721461D-03 -0.572330D-03 0.664881D-03 -0.695510D-03 21 -0.509041D-03 0.644430D-03 -0.256882D-03 0.496666D-03 0.825305D-03 22 -0.442951D-03 -0.447002D-03 0.646101D-03 0.445876D-03 -0.437052D-03 23 0.660369D-03 0.198783D-03 -0.806408D-03 0.628656D-03 -0.836892D-05 24 0.254906D-03 0.401704D-03 0.327162D-03 -0.271392D-03 0.305861D-03 25 0.849863D-03 0.859686D-03 -0.268950D-02 -0.694825D-03 0.663333D-03 26 -0.139833D-02 0.686638D-04 0.470411D-03 -0.157530D-02 -0.959322D-04 27 0.575873D-03 -0.500775D-03 0.166746D-02 -0.441769D-03 -0.470139D-03 16 17 18 19 20 16 0.276652D+00 17 -0.151777D-01 0.182241D-02 18 0.139376D+00 -0.836911D-02 0.133493D+00 19 -0.130068D-01 0.449486D-03 0.132531D-01 0.284691D+00 20 0.943191D-03 0.218463D-02 -0.687805D-03 -0.106853D-01 0.461171D-02 21 -0.138577D-01 0.541408D-03 0.874197D-02 -0.134984D+00 0.456293D-02 22 0.150185D-03 -0.338116D-04 0.329539D-03 0.274133D-03 -0.301393D-04 23 -0.276191D-04 -0.313118D-03 -0.144145D-04 0.506489D-05 0.106318D-02 24 0.145043D-04 -0.183601D-04 0.308919D-03 -0.154597D-03 0.117221D-04 25 0.258143D-03 -0.782482D-04 0.133177D-02 0.415101D-03 0.237110D-04 26 0.500645D-05 0.120037D-03 0.871020D-04 0.296331D-04 -0.313325D-03 27 -0.701836D-03 0.530095D-04 0.134358D-04 -0.119129D-03 0.175105D-04 21 22 23 24 25 21 0.126275D+00 22 0.177219D-02 0.497300D-01 23 0.315041D-04 0.722300D-03 0.468538D-02 24 -0.546557D-03 -0.158678D-01 0.112610D-01 0.360458D+00 25 0.194395D-03 0.403777D-02 0.183812D-03 0.459938D-02 0.273857D+00 26 0.215717D-04 -0.667951D-03 0.215612D-02 -0.152177D-03 0.136250D-01 27 0.450996D-04 -0.224738D-01 -0.110096D-02 -0.829960D-02 0.139200D+00 26 27 26 0.203908D-02 27 0.938149D-02 0.134543D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480223D+00 2 -0.779449D-01 0.632168D+00 3 -0.202363D+00 -0.427839D-02 0.566333D+00 4 -0.993515D-01 0.200975D-03 -0.224151D-01 0.116326D+00 5 -0.996883D-01 0.798024D-04 -0.225948D-01 0.712477D-02 0.116598D+00 6 0.345395D-02 -0.269088D+00 0.145281D-02 0.157928D-04 0.112082D-03 7 0.362013D-02 -0.277208D+00 0.473413D-03 0.330097D-03 0.411426D-03 8 0.403127D-02 -0.549624D-02 -0.541790D-01 0.805743D-03 0.646101D-03 9 -0.119800D-01 0.156727D-02 -0.262429D+00 -0.303696D-02 -0.268950D-02 10 -0.150610D-03 0.159906D-02 -0.134397D-02 -0.101703D+00 0.102318D+00 11 0.236271D-02 -0.273264D-01 -0.297677D-03 -0.582633D-03 0.875278D-03 12 -0.132603D-02 0.667059D-03 0.146322D-01 -0.174846D-01 0.170175D-01 13 -0.977604D-01 0.158439D-02 -0.756227D-03 0.107493D+00 -0.117110D-01 14 0.971816D-01 -0.131402D-02 0.137216D-02 0.117265D-01 -0.107785D+00 15 -0.479384D-03 0.150603D-01 0.188896D-03 -0.123783D-03 0.194215D-03 16 -0.102497D-03 0.998933D-02 0.652606D-04 0.368795D-03 -0.572330D-03 17 -0.188064D-03 -0.740889D-04 -0.689415D-03 0.874418D-03 -0.806408D-03 18 0.462683D-03 -0.185580D-03 -0.131712D-01 -0.567999D-03 0.470411D-03 19 -0.775118D-02 -0.106748D-02 0.703144D-01 -0.365339D-01 -0.375490D-01 20 0.723560D-02 0.286320D-02 0.373919D-02 -0.351042D-02 -0.316967D-02 21 0.621446D-01 0.339395D-01 0.346430D-01 -0.609112D-02 -0.505576D-02 22 -0.377488D-01 -0.165665D-01 0.825383D-02 0.421101D-01 0.275540D-02 23 -0.364581D-01 -0.174868D-01 0.806543D-02 0.281473D-02 0.420209D-01 24 -0.211854D-01 -0.129236D+00 -0.241267D-02 -0.716176D-03 -0.739629D-03 25 0.266953D-01 0.123695D+00 -0.297323D-02 -0.284611D-03 -0.256882D-03 26 -0.548342D-02 0.282699D-02 0.134721D-01 0.265730D-03 0.327162D-03 27 0.125515D-01 0.103238D-02 -0.133102D+00 0.194569D-02 0.166746D-02 6 7 8 9 10 6 0.276652D+00 7 -0.130068D-01 0.284691D+00 8 0.150185D-03 0.274133D-03 0.497300D-01 9 0.258143D-03 0.415101D-03 0.403777D-02 0.273857D+00 10 0.157583D-03 -0.212622D-03 0.700180D-03 -0.136392D-02 0.420666D+00 11 0.143656D-01 0.103922D-01 0.138015D-03 0.729625D-04 -0.384221D-01 12 -0.656166D-04 0.943572D-05 -0.831516D-03 -0.126184D-01 -0.384080D-01 13 0.703356D-03 0.401862D-04 -0.442951D-03 0.849863D-03 -0.175918D+00 14 -0.903843D-03 -0.280369D-04 0.445876D-03 -0.694825D-03 -0.175960D+00 15 -0.151777D-01 0.449486D-03 -0.338116D-04 -0.782482D-04 0.574568D-02 16 0.943191D-03 -0.106853D-01 -0.301393D-04 0.237110D-04 -0.170616D-02 17 -0.276191D-04 0.506489D-05 0.722300D-03 0.183812D-03 -0.169352D-02 18 0.500645D-05 0.296331D-04 -0.667951D-03 0.136250D-01 0.569624D-02 19 0.474113D-02 -0.527217D-02 0.265075D-01 -0.133893D-01 -0.570566D-04 20 -0.131266D+00 0.126533D+00 0.542110D-04 -0.247874D-02 0.754301D-03 21 0.104115D-02 -0.203315D-03 0.105623D-01 -0.130980D+00 -0.998106D-03 22 0.300375D-03 0.482986D-03 -0.447002D-03 0.859686D-03 -0.631937D-01 23 0.352681D-03 0.464884D-03 -0.437052D-03 0.663333D-03 0.622599D-01 24 0.139376D+00 0.132531D-01 0.329539D-03 0.133177D-02 0.154433D-02 25 -0.138577D-01 -0.134984D+00 0.177219D-02 0.194395D-03 -0.700119D-03 26 0.145043D-04 -0.154597D-03 -0.158678D-01 0.459938D-02 -0.128224D-03 27 -0.701836D-03 -0.119129D-03 -0.224738D-01 0.139200D+00 0.518602D-03 11 12 13 14 15 11 0.446924D-01 12 0.175384D-02 0.448521D-01 13 0.303287D-02 0.266669D-02 0.198732D+00 14 0.266013D-02 0.303290D-02 -0.268189D-01 0.198773D+00 15 -0.611284D-02 -0.452836D-03 -0.158841D-02 -0.140555D-02 0.182241D-02 16 -0.806932D-02 0.931934D-03 0.632477D-03 0.664881D-03 0.218463D-02 17 0.931757D-03 -0.811882D-02 0.660369D-03 0.628656D-03 -0.313118D-03 18 -0.466740D-03 -0.625778D-02 -0.139833D-02 -0.157530D-02 0.120037D-03 19 0.392733D-03 -0.185170D-02 -0.594038D-01 0.604652D-01 -0.311704D-03 20 -0.340197D-02 -0.156985D-04 -0.232989D-02 0.148335D-02 0.792175D-02 21 -0.599955D-03 0.220778D-01 0.183659D-02 -0.245866D-02 0.105314D-03 22 -0.188099D-01 0.790329D-02 0.663745D-01 0.719323D-02 -0.456301D-03 23 0.191913D-01 -0.799858D-02 -0.721494D-02 -0.659719D-01 0.533994D-03 24 0.757006D-02 -0.512115D-04 0.415812D-03 -0.494764D-03 -0.836911D-02 25 -0.428703D-02 -0.157893D-03 -0.509041D-03 0.496666D-03 0.541408D-03 26 -0.792259D-04 -0.108783D-01 0.254906D-03 -0.271392D-03 -0.183601D-04 27 0.240163D-04 -0.902777D-02 0.575873D-03 -0.441769D-03 0.530095D-04 16 17 18 19 20 16 0.461171D-02 17 0.106318D-02 0.468538D-02 18 -0.313325D-03 0.215612D-02 0.203908D-02 19 0.273853D-03 0.213814D-03 0.278599D-03 0.488020D+00 20 -0.425123D-02 -0.440655D-04 -0.116555D-03 -0.237469D+00 0.548378D+00 21 0.470598D-04 -0.105373D-01 -0.947276D-02 -0.113011D+00 -0.233930D-01 22 0.721461D-03 0.198783D-03 0.686638D-04 -0.620573D-01 -0.182860D-01 23 -0.695510D-03 -0.836892D-05 -0.959322D-04 -0.618083D-01 -0.177195D-01 24 -0.687805D-03 -0.144145D-04 0.871020D-04 -0.757200D-02 -0.130415D+00 25 0.456293D-02 0.315041D-04 0.215717D-04 -0.676440D-02 -0.123800D+00 26 0.117221D-04 0.112610D-01 -0.152177D-03 -0.714130D-02 0.549929D-03 27 0.175105D-04 -0.110096D-02 0.938149D-02 0.780313D-02 0.215474D-02 21 22 23 24 25 21 0.611588D+00 22 0.477363D-02 0.738953D-01 23 0.452491D-02 0.430290D-02 0.736994D-01 24 0.226378D-02 -0.317400D-02 -0.366040D-02 0.133493D+00 25 -0.542085D-02 0.644430D-03 0.825305D-03 0.874197D-02 0.126275D+00 26 -0.346037D+00 0.401704D-03 0.305861D-03 0.308919D-03 -0.546557D-03 27 -0.135289D+00 -0.500775D-03 -0.470139D-03 0.134358D-04 0.450996D-04 26 27 26 0.360458D+00 27 -0.829960D-02 0.134543D+00 Leave Link 716 at Fri Mar 20 14:59:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 4 Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48022 Y1 -0.00015 0.42067 Z1 -0.00775 -0.00006 0.48802 X2 -0.07794 0.00160 -0.00107 0.63217 Y2 0.00236 -0.03842 0.00039 -0.02733 0.04469 Z2 0.00724 0.00075 -0.23747 0.00286 -0.00340 X3 -0.20236 -0.00134 0.07031 -0.00428 -0.00030 Y3 -0.00133 -0.03841 -0.00185 0.00067 0.00175 Z3 0.06214 -0.00100 -0.11301 0.03394 -0.00060 X4 -0.09935 -0.10170 -0.03653 0.00020 -0.00058 Y4 -0.09776 -0.17592 -0.05940 0.00158 0.00303 Z4 -0.03775 -0.06319 -0.06206 -0.01657 -0.01881 X5 -0.09969 0.10232 -0.03755 0.00008 0.00088 Y5 0.09718 -0.17596 0.06047 -0.00131 0.00266 Z5 -0.03646 0.06226 -0.06181 -0.01749 0.01919 X6 0.00345 0.00016 0.00474 -0.26909 0.01437 Y6 -0.00048 0.00575 -0.00031 0.01506 -0.00611 Z6 -0.02119 0.00154 -0.00757 -0.12924 0.00757 X7 0.00362 -0.00021 -0.00527 -0.27721 0.01039 Y7 -0.00010 -0.00171 0.00027 0.00999 -0.00807 Z7 0.02670 -0.00070 -0.00676 0.12370 -0.00429 X8 0.00403 0.00070 0.02651 -0.00550 0.00014 Y8 -0.00019 -0.00169 0.00021 -0.00007 0.00093 Z8 -0.00548 -0.00013 -0.00714 0.00283 -0.00008 X9 -0.01198 -0.00136 -0.01339 0.00157 0.00007 Y9 0.00046 0.00570 0.00028 -0.00019 -0.00047 Z9 0.01255 0.00052 0.00780 0.00103 0.00002 Z2 X3 Y3 Z3 X4 Z2 0.54838 X3 0.00374 0.56633 Y3 -0.00002 0.01463 0.04485 Z3 -0.02339 0.03464 0.02208 0.61159 X4 -0.00351 -0.02242 -0.01748 -0.00609 0.11633 Y4 -0.00233 -0.00076 0.00267 0.00184 0.10749 Z4 -0.01829 0.00825 0.00790 0.00477 0.04211 X5 -0.00317 -0.02259 0.01702 -0.00506 0.00712 Y5 0.00148 0.00137 0.00303 -0.00246 0.01173 Z5 -0.01772 0.00807 -0.00800 0.00452 0.00281 X6 -0.13127 0.00145 -0.00007 0.00104 0.00002 Y6 0.00792 0.00019 -0.00045 0.00011 -0.00012 Z6 -0.13041 -0.00241 -0.00005 0.00226 -0.00072 X7 0.12653 0.00047 0.00001 -0.00020 0.00033 Y7 -0.00425 0.00007 0.00093 0.00005 0.00037 Z7 -0.12380 -0.00297 -0.00016 -0.00542 -0.00028 X8 0.00005 -0.05418 -0.00083 0.01056 0.00081 Y8 -0.00004 -0.00069 -0.00812 -0.01054 0.00087 Z8 0.00055 0.01347 -0.01088 -0.34604 0.00027 X9 -0.00248 -0.26243 -0.01262 -0.13098 -0.00304 Y9 -0.00012 -0.01317 -0.00626 -0.00947 -0.00057 Z9 0.00215 -0.13310 -0.00903 -0.13529 0.00195 Y4 Z4 X5 Y5 Z5 Y4 0.19873 Z4 0.06637 0.07390 X5 -0.01171 0.00276 0.11660 Y5 -0.02682 0.00719 -0.10779 0.19877 Z5 -0.00721 0.00430 0.04202 -0.06597 0.07370 X6 0.00070 0.00030 0.00011 -0.00090 0.00035 Y6 -0.00159 -0.00046 0.00019 -0.00141 0.00053 Z6 0.00042 -0.00317 -0.00074 -0.00049 -0.00366 X7 0.00004 0.00048 0.00041 -0.00003 0.00046 Y7 0.00063 0.00072 -0.00057 0.00066 -0.00070 Z7 -0.00051 0.00064 -0.00026 0.00050 0.00083 X8 -0.00044 -0.00045 0.00065 0.00045 -0.00044 Y8 0.00066 0.00020 -0.00081 0.00063 -0.00001 Z8 0.00025 0.00040 0.00033 -0.00027 0.00031 X9 0.00085 0.00086 -0.00269 -0.00069 0.00066 Y9 -0.00140 0.00007 0.00047 -0.00158 -0.00010 Z9 0.00058 -0.00050 0.00167 -0.00044 -0.00047 X6 Y6 Z6 X7 Y7 X6 0.27665 Y6 -0.01518 0.00182 Z6 0.13938 -0.00837 0.13349 X7 -0.01301 0.00045 0.01325 0.28469 Y7 0.00094 0.00218 -0.00069 -0.01069 0.00461 Z7 -0.01386 0.00054 0.00874 -0.13498 0.00456 X8 0.00015 -0.00003 0.00033 0.00027 -0.00003 Y8 -0.00003 -0.00031 -0.00001 0.00001 0.00106 Z8 0.00001 -0.00002 0.00031 -0.00015 0.00001 X9 0.00026 -0.00008 0.00133 0.00042 0.00002 Y9 0.00001 0.00012 0.00009 0.00003 -0.00031 Z9 -0.00070 0.00005 0.00001 -0.00012 0.00002 Z7 X8 Y8 Z8 X9 Z7 0.12628 X8 0.00177 0.04973 Y8 0.00003 0.00072 0.00469 Z8 -0.00055 -0.01587 0.01126 0.36046 X9 0.00019 0.00404 0.00018 0.00460 0.27386 Y9 0.00002 -0.00067 0.00216 -0.00015 0.01363 Z9 0.00005 -0.02247 -0.00110 -0.00830 0.13920 Y9 Z9 Y9 0.00204 Z9 0.00938 0.13454 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 56.90761 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 48 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00944 0.00005 -0.00001 0.00020 0.00020 0.00964 Y1 0.00105 0.00000 -0.00001 -0.00003 -0.00004 0.00100 Z1 0.00431 -0.00001 0.00002 -0.00005 -0.00003 0.00428 X2 0.00550 -0.00007 -0.00005 -0.00020 -0.00025 0.00525 Y2 -0.00047 0.00000 0.00002 -0.00008 -0.00007 -0.00054 Z2 2.81934 -0.00012 -0.00003 -0.00005 -0.00008 2.81926 X3 2.51842 -0.00002 -0.00002 0.00014 0.00012 2.51853 Y3 0.00232 0.00000 -0.00002 0.00004 0.00002 0.00233 Z3 -1.27184 0.00000 -0.00005 0.00003 -0.00001 -1.27185 X4 -1.11930 -0.00002 0.00003 0.00009 0.00012 -1.11918 Y4 -1.63895 -0.00001 0.00003 -0.00007 -0.00004 -1.63899 Z4 -0.69260 0.00003 0.00000 -0.00001 -0.00001 -0.69261 X5 -1.12297 -0.00002 0.00010 0.00004 0.00014 -1.12282 Y5 1.64089 0.00001 -0.00003 0.00009 0.00006 1.64095 Z5 -0.68677 0.00003 -0.00010 0.00021 0.00011 -0.68667 X6 1.75937 0.00018 0.00123 -0.00170 -0.00047 1.75889 Y6 -0.09991 0.00018 0.00204 -0.00120 0.00084 -0.09907 Z6 3.90038 0.00036 0.00053 0.00147 0.00200 3.90238 X7 -1.77992 -0.00001 -0.00074 0.00012 -0.00062 -1.78053 Y7 0.06449 -0.00011 -0.00126 0.00122 -0.00005 0.06445 Z7 3.85004 0.00000 0.00019 -0.00086 -0.00067 3.84937 X8 2.63060 0.00000 -0.00009 0.00016 0.00007 2.63067 Y8 -0.06117 0.00009 0.00118 -0.00163 -0.00045 -0.06162 Z8 -3.33103 0.00005 -0.00034 0.00051 0.00016 -3.33086 X9 4.27709 -0.00001 0.00044 -0.00039 0.00004 4.27714 Y9 0.09803 -0.00014 -0.00180 0.00252 0.00072 0.09874 Z9 -0.19500 -0.00004 0.00030 -0.00052 -0.00022 -0.19522 Item Value Threshold Pt 4 Converged? Maximum Force 0.000359 0.000225 NO RMS Force 0.000099 0.000150 YES Maximum Displacement 0.002004 0.000900 NO RMS Displacement 0.000500 0.000600 YES Predicted change in energy=-1.954169D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Fri Mar 20 14:59:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.005102 0.000532 0.002267 2 2 C 0 0.002776 -0.000287 1.491888 3 3 C 0 1.332751 0.001235 -0.673037 4 4 H 0 -0.592246 -0.867317 -0.366515 5 5 H 0 -0.594172 0.868352 -0.363368 6 6 H 0 0.930767 -0.052427 2.065050 7 7 H 0 -0.942218 0.034104 2.037000 8 8 H 0 1.392091 -0.032606 -1.762616 9 9 H 0 2.263364 0.052254 -0.103308 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005102 0.000532 0.002267 2 6 0 0.002776 -0.000287 1.491888 3 6 0 1.332751 0.001235 -0.673037 4 1 0 -0.592246 -0.867317 -0.366515 5 1 0 -0.594172 0.868352 -0.363368 6 1 0 0.930767 -0.052427 2.065050 7 1 0 -0.942218 0.034104 2.037000 8 1 0 1.392091 -0.032606 -1.762616 9 1 0 2.263364 0.052254 -0.103308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489623 0.000000 3 C 1.489526 2.540814 0.000000 4 H 1.116237 2.135288 2.133998 0.000000 5 H 1.116212 2.133742 2.135607 1.735672 0.000000 6 H 2.261578 1.091971 2.767958 2.982637 3.011725 7 H 2.244701 1.091487 3.538483 2.590738 2.564931 8 H 2.244916 3.538791 1.091719 2.565820 2.591305 9 H 2.261320 2.767250 1.092353 3.011544 2.983146 6 7 8 9 6 H 0.000000 7 H 1.875193 0.000000 8 H 3.855417 4.459880 0.000000 9 H 2.547263 3.854478 1.876066 0.000000 Interatomic angles: C2-C1-C3=117.0495 C2-C1-H4=109.2151 C3-C1-H4=109.1213 C2-H4-C3= 73.0449 C2-C1-H5=109.0962 C3-C1-H5=109.2481 C2-H5-C3= 73.0437 H4-C1-H5=102.0598 C2-H5-H4= 66.0569 C3-H4-H5= 66.0622 C1-C2-H6=121.5731 C3-C1-H6= 92.7919 C3-C2-H6= 90.1389 H4-C1-H6=120.1435 H4-C2-H6=132.396 H4-C3-H6= 73.6812 H5-C1-H6=122.461 H5-C2-H6=135.5264 H5-C3-H6= 74.5378 H5-H4-H6= 74.0903 C1-C2-H7=120.05 C3-C1-H7=141.9166 C3-C2-H7=151.487 H4-C1-H7= 94.891 H4-C2-H7=101.8994 C3-H4-H7= 96.5171 H5-C1-H7= 93.3664 H5-C2-H7=100.3229 C3-H5-H7= 97.2427 H4-H5-H7= 71.1311 C1-H7-H6= 65.8794 H6-C2-H7=118.3683 C3-H6-H7= 97.4329 H4-H7-H6= 82.1196 H5-H7-H6= 83.8848 C2-C1-H8=141.9176 C1-C3-H8=120.0604 C2-C3-H8=151.5007 H4-C1-H8= 93.4065 C2-H4-H8= 97.2359 H4-C3-H8=100.3564 H5-C1-H8= 94.9139 C2-H5-H8= 96.5182 H5-C3-H8=101.9084 H5-H4-H8= 71.1269 H6-C1-H8=117.635 H6-C3-H8=174.0224 H6-H4-H8= 87.696 H6-H5-H8= 86.6169 H7-C1-H8=166.8038 H7-H4-H8=119.7406 H7-H5-H8=119.7528 C2-C1-H9= 92.7661 C1-C3-H9=121.5278 C2-C3-H9= 90.0898 H4-C1-H9=122.4646 H4-C2-H9= 74.5524 H4-C3-H9=135.4461 H5-C1-H9=120.204 H5-C2-H9= 73.7156 H5-C3-H9=132.3839 H4-H5-H9= 74.0693 H6-C1-H9= 68.5538 C2-H6-H9= 89.7603 C3-H9-H6= 89.7921 H4-H6-H9= 65.4421 H5-H9-H6= 65.4385 H7-C1-H9=117.6088 H7-C2-H9=174.0229 H7-H4-H9= 86.6041 H7-H5-H9= 87.6742 H7-H6-H9=120.5243 C1-H8-H9= 65.8535 C2-H9-H8= 97.447 H8-C3-H9=118.4037 H4-H8-H9= 83.8364 H5-H8-H9= 82.1062 H6-H9-H8=120.5361 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3519777 9.4383558 7.9373557 Leave Link 202 at Fri Mar 20 14:59:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0691320089 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 20 14:59:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 20 14:59:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 14:59:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9847 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -117.832892612153 Leave Link 401 at Fri Mar 20 14:59:20 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803127123998 DIIS: error= 2.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803127123998 IErMin= 1 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 2.99D-07 BMatP= 2.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.65D-06 MaxDP=1.10D-04 OVMax= 1.33D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 2 Pass 1 IDiag 1: E= -117.803158509347 Delta-E= -0.000031385349 Rises=F Damp=F DIIS: error= 7.00D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803158509347 IErMin= 1 ErrMin= 7.00D-06 ErrMax= 7.00D-06 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 2.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.65D-06 MaxDP=1.10D-04 DE=-3.14D-05 OVMax= 5.41D-05 Cycle 3 Pass 1 IDiag 1: E= -117.803158517355 Delta-E= -0.000000008008 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803158517355 IErMin= 2 ErrMin= 6.27D-06 ErrMax= 6.27D-06 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 2.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D+00 0.647D+00 Coeff: 0.353D+00 0.647D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.44D-07 MaxDP=2.33D-05 DE=-8.01D-09 OVMax= 2.52D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803158520261 Delta-E= -0.000000002906 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803158520261 IErMin= 3 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-02 0.274D+00 0.727D+00 Coeff: -0.109D-02 0.274D+00 0.727D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=7.87D-06 DE=-2.91D-09 OVMax= 8.51D-06 Cycle 5 Pass 1 IDiag 1: E= -117.803158520815 Delta-E= -0.000000000554 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803158520815 IErMin= 4 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 1.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-01 0.299D-01 0.170D+00 0.819D+00 Coeff: -0.196D-01 0.299D-01 0.170D+00 0.819D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.14D-08 MaxDP=1.31D-06 DE=-5.54D-10 OVMax= 1.66D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803158520835 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 8.11D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803158520835 IErMin= 5 ErrMin= 8.11D-08 ErrMax= 8.11D-08 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 4.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.879D-04-0.193D-01-0.517D-01-0.744D-02 0.108D+01 Coeff: 0.879D-04-0.193D-01-0.517D-01-0.744D-02 0.108D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=7.02D-07 DE=-1.94D-11 OVMax= 8.54D-07 Cycle 7 Pass 1 IDiag 1: E= -117.803158520836 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.86D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803158520836 IErMin= 6 ErrMin= 4.86D-08 ErrMax= 4.86D-08 EMaxC= 1.00D-01 BMatC= 6.94D-13 BMatP= 2.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.108D-01-0.359D-01-0.680D-01 0.457D+00 0.656D+00 Coeff: 0.164D-02-0.108D-01-0.359D-01-0.680D-01 0.457D+00 0.656D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.78D-09 MaxDP=1.23D-07 DE=-1.71D-12 OVMax= 1.92D-07 SCF Done: E(UB+HF-LYP) = -117.803158521 A.U. after 7 cycles Convg = 0.7775D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168095674564D+02 PE=-4.102703287675D+02 EE= 1.065884707814D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0524 Leave Link 502 at Fri Mar 20 14:59:34 2009, MaxMem= 157286400 cpu: 13.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 20 14:59:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 20 14:59:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 20 14:59:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 20 15:00:42 2009, MaxMem= 157286400 cpu: 63.2 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 9 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.82D-15 Conv= 1.00D-12. Inverted reduced A of dimension 174 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 15:01:39 2009, MaxMem= 157286400 cpu: 55.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 20 15:01:40 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 20 15:01:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Mar 20 15:02:34 2009, MaxMem= 157286400 cpu: 51.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30303193D-01-1.47524693D-04-7.99778728D-02 Polarizability= 3.61955218D+01-1.06943406D-01 2.18776472D+01 -2.62821549D+00 1.66579838D-01 3.88593218D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056566 -0.000001469 0.000026939 2 6 -0.000200016 0.000007907 -0.000322528 3 6 -0.000151033 -0.000000210 -0.000010887 4 1 0.000018635 0.000017709 -0.000010226 5 1 0.000016979 -0.000016209 -0.000009373 6 1 0.000460019 -0.000073485 0.000201177 7 1 -0.000281019 0.000042503 0.000123460 8 1 0.000001613 -0.000035658 -0.000133290 9 1 0.000191386 0.000058912 0.000134728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460019 RMS 0.000149463 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000057( 1) -0.000001( 10) 0.000027( 19) 2 C -0.000200( 2) 0.000008( 11) -0.000323( 20) 3 C -0.000151( 3) 0.000000( 12) -0.000011( 21) 4 H 0.000019( 4) 0.000018( 13) -0.000010( 22) 5 H 0.000017( 5) -0.000016( 14) -0.000009( 23) 6 H 0.000460( 6) -0.000073( 15) 0.000201( 24) 7 H -0.000281( 7) 0.000043( 16) 0.000123( 25) 8 H 0.000002( 8) -0.000036( 17) -0.000133( 26) 9 H 0.000191( 9) 0.000059( 18) 0.000135( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000460019 RMS 0.000149463 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480241D+00 2 -0.100981D-03 0.420603D+00 3 -0.786092D-02 -0.198591D-04 0.488041D+00 4 -0.779316D-01 0.157974D-02 -0.100868D-02 0.631320D+00 5 0.234682D-02 -0.383873D-01 0.379099D-03 -0.271250D-01 0.447772D-01 6 0.725950D-02 0.758026D-03 -0.237518D+00 0.252342D-02 -0.330113D-02 7 -0.202405D+00 -0.136280D-02 0.703381D-01 -0.427863D-02 -0.295687D-03 8 -0.134113D-02 -0.384072D-01 -0.186710D-02 0.669327D-03 0.175348D-02 9 0.621680D-01 -0.101279D-02 -0.113033D+00 0.339469D-01 -0.599236D-03 10 -0.993533D-01 -0.101686D+00 -0.365256D-01 0.199868D-03 -0.583066D-03 11 -0.977496D-01 -0.175894D+00 -0.593919D-01 0.158332D-02 0.303295D-02 12 -0.377424D-01 -0.631797D-01 -0.620580D-01 -0.165671D-01 -0.188044D-01 13 -0.996739D-01 0.102298D+00 -0.375362D-01 0.808617D-04 0.876674D-03 14 0.971543D-01 -0.175930D+00 0.604372D-01 -0.131090D-02 0.265790D-02 15 -0.364461D-01 0.622349D-01 -0.617854D-01 -0.174807D-01 0.191879D-01 16 0.346043D-02 0.153350D-03 0.474088D-02 -0.268203D+00 0.141905D-01 17 -0.477766D-03 0.571915D-02 -0.306663D-03 0.148693D-01 -0.621955D-02 18 -0.211551D-01 0.152645D-02 -0.754192D-02 -0.128902D+00 0.748108D-02 19 0.361102D-02 -0.210490D-03 -0.527207D-02 -0.277259D+00 0.103786D-01 20 -0.105528D-03 -0.170782D-02 0.275791D-03 0.999352D-02 -0.807957D-02 21 0.267039D-01 -0.700434D-03 -0.676765D-02 0.123631D+00 -0.428881D-02 22 0.403056D-02 0.705498D-03 0.265130D-01 -0.549639D-02 0.138070D-03 23 -0.191240D-03 -0.169416D-02 0.213430D-03 -0.738729D-04 0.931747D-03 24 -0.548318D-02 -0.128820D-03 -0.714265D-02 0.282713D-02 -0.797147D-04 25 -0.119793D-01 -0.137566D-02 -0.133886D-01 0.156748D-02 0.731394D-04 26 0.465198D-03 0.569868D-02 0.280063D-03 -0.185387D-03 -0.466837D-03 27 0.125563D-01 0.522246D-03 0.780554D-02 0.102990D-02 0.252896D-04 6 7 8 9 10 6 0.548395D+00 7 0.373529D-02 0.566471D+00 8 -0.139991D-04 0.147520D-01 0.448311D-01 9 -0.233820D-01 0.346742D-01 0.222476D-01 0.611787D+00 10 -0.350922D-02 -0.224153D-01 -0.174853D-01 -0.609542D-02 0.116329D+00 11 -0.233003D-02 -0.754899D-03 0.266551D-02 0.183598D-02 0.107478D+00 12 -0.182908D-01 0.825375D-02 0.790380D-02 0.477436D-02 0.421030D-01 13 -0.316804D-02 -0.225971D-01 0.170161D-01 -0.505007D-02 0.712399D-02 14 0.148808D-02 0.137544D-02 0.303304D-02 -0.246020D-02 0.117248D-01 15 -0.177316D-01 0.806770D-02 -0.799846D-02 0.452412D-02 0.281481D-02 16 -0.130902D+00 0.145132D-02 -0.643842D-04 0.103494D-02 0.165103D-04 17 0.782146D-02 0.188130D-03 -0.452885D-03 0.105801D-03 -0.124612D-03 18 -0.130476D+00 -0.240976D-02 -0.514206D-04 0.226512D-02 -0.716164D-03 19 0.126485D+00 0.475161D-03 0.958007D-05 -0.201386D-03 0.330558D-03 20 -0.426214D-02 0.666286D-04 0.932628D-03 0.473574D-04 0.369786D-03 21 -0.123705D+00 -0.297348D-02 -0.158657D-03 -0.542171D-02 -0.284339D-03 22 0.532024D-04 -0.541597D-01 -0.837947D-03 0.105659D-01 0.806273D-03 23 -0.427180D-04 -0.694105D-03 -0.810231D-02 -0.106210D-01 0.874998D-03 24 0.551816D-03 0.134760D-01 -0.109651D-01 -0.346213D+00 0.265392D-03 25 -0.247736D-02 -0.262543D+00 -0.127182D-01 -0.131043D+00 -0.303771D-02 26 -0.117554D-03 -0.132747D-01 -0.625339D-02 -0.954354D-02 -0.568654D-03 27 0.215646D-02 -0.133162D+00 -0.909663D-02 -0.135301D+00 0.194753D-02 11 12 13 14 15 11 0.198704D+00 12 0.663619D-01 0.739010D-01 13 -0.117103D-01 0.275481D-02 0.116584D+00 14 -0.268163D-01 0.719142D-02 -0.107763D+00 0.198743D+00 15 -0.721547D-02 0.430230D-02 0.420008D-01 -0.659454D-01 0.736854D-01 16 0.704765D-03 0.301185D-03 0.112087D-03 -0.903352D-03 0.353502D-03 17 -0.158729D-02 -0.461444D-03 0.193690D-03 -0.140557D-02 0.536420D-03 18 0.417614D-03 -0.317468D-02 -0.739210D-03 -0.494974D-03 -0.365586D-02 19 0.407758D-04 0.483119D-03 0.412042D-03 -0.289020D-04 0.464512D-03 20 0.632674D-03 0.720704D-03 -0.573109D-03 0.665995D-03 -0.696011D-03 21 -0.509039D-03 0.644514D-03 -0.256341D-03 0.496434D-03 0.825404D-03 22 -0.442969D-03 -0.446895D-03 0.645753D-03 0.445925D-03 -0.437101D-03 23 0.660793D-03 0.199361D-03 -0.806604D-03 0.628848D-03 -0.747317D-05 24 0.254751D-03 0.402139D-03 0.327183D-03 -0.271416D-03 0.305569D-03 25 0.850687D-03 0.860449D-03 -0.268765D-02 -0.693830D-03 0.662582D-03 26 -0.139789D-02 0.684235D-04 0.469458D-03 -0.157620D-02 -0.963571D-04 27 0.576285D-03 -0.500822D-03 0.166714D-02 -0.441159D-03 -0.469962D-03 16 17 18 19 20 16 0.275779D+00 17 -0.149917D-01 0.194742D-02 18 0.139033D+00 -0.827105D-02 0.133525D+00 19 -0.130249D-01 0.454251D-03 0.132280D-01 0.284767D+00 20 0.933412D-03 0.219211D-02 -0.680754D-03 -0.106784D-01 0.461362D-02 21 -0.138732D-01 0.541020D-03 0.873725D-02 -0.134914D+00 0.456608D-02 22 0.150434D-03 -0.334959D-04 0.329749D-03 0.273270D-03 -0.303341D-04 23 -0.272955D-04 -0.312734D-03 -0.141129D-04 0.469682D-05 0.106382D-02 24 0.138875D-04 -0.180742D-04 0.308437D-03 -0.154387D-03 0.114655D-04 25 0.257708D-03 -0.777974D-04 0.133118D-02 0.414929D-03 0.240377D-04 26 0.472866D-05 0.119344D-03 0.871708D-04 0.298801D-04 -0.313463D-03 27 -0.701733D-03 0.525286D-04 0.130429D-04 -0.119415D-03 0.175116D-04 21 22 23 24 25 21 0.126189D+00 22 0.177245D-02 0.497119D-01 23 0.317085D-04 0.728419D-03 0.466497D-02 24 -0.546918D-03 -0.158710D-01 0.113504D-01 0.360636D+00 25 0.194241D-03 0.403784D-02 0.185004D-03 0.459903D-02 0.273969D+00 26 0.216947D-04 -0.673166D-03 0.215902D-02 -0.153463D-03 0.137326D-01 27 0.450355D-04 -0.224793D-01 -0.110963D-02 -0.830127D-02 0.139261D+00 26 27 26 0.203074D-02 27 0.945356D-02 0.134553D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480241D+00 2 -0.779316D-01 0.631320D+00 3 -0.202405D+00 -0.427863D-02 0.566471D+00 4 -0.993533D-01 0.199868D-03 -0.224153D-01 0.116329D+00 5 -0.996739D-01 0.808617D-04 -0.225971D-01 0.712399D-02 0.116584D+00 6 0.346043D-02 -0.268203D+00 0.145132D-02 0.165103D-04 0.112087D-03 7 0.361102D-02 -0.277259D+00 0.475161D-03 0.330558D-03 0.412042D-03 8 0.403056D-02 -0.549639D-02 -0.541597D-01 0.806273D-03 0.645753D-03 9 -0.119793D-01 0.156748D-02 -0.262543D+00 -0.303771D-02 -0.268765D-02 10 -0.100981D-03 0.157974D-02 -0.136280D-02 -0.101686D+00 0.102298D+00 11 0.234682D-02 -0.271250D-01 -0.295687D-03 -0.583066D-03 0.876674D-03 12 -0.134113D-02 0.669327D-03 0.147520D-01 -0.174853D-01 0.170161D-01 13 -0.977496D-01 0.158332D-02 -0.754899D-03 0.107478D+00 -0.117103D-01 14 0.971543D-01 -0.131090D-02 0.137544D-02 0.117248D-01 -0.107763D+00 15 -0.477766D-03 0.148693D-01 0.188130D-03 -0.124612D-03 0.193690D-03 16 -0.105528D-03 0.999352D-02 0.666286D-04 0.369786D-03 -0.573109D-03 17 -0.191240D-03 -0.738729D-04 -0.694105D-03 0.874998D-03 -0.806604D-03 18 0.465198D-03 -0.185387D-03 -0.132747D-01 -0.568654D-03 0.469458D-03 19 -0.786092D-02 -0.100868D-02 0.703381D-01 -0.365256D-01 -0.375362D-01 20 0.725950D-02 0.252342D-02 0.373529D-02 -0.350922D-02 -0.316804D-02 21 0.621680D-01 0.339469D-01 0.346742D-01 -0.609542D-02 -0.505007D-02 22 -0.377424D-01 -0.165671D-01 0.825375D-02 0.421030D-01 0.275481D-02 23 -0.364461D-01 -0.174807D-01 0.806770D-02 0.281481D-02 0.420008D-01 24 -0.211551D-01 -0.128902D+00 -0.240976D-02 -0.716164D-03 -0.739210D-03 25 0.267039D-01 0.123631D+00 -0.297348D-02 -0.284339D-03 -0.256341D-03 26 -0.548318D-02 0.282713D-02 0.134760D-01 0.265392D-03 0.327183D-03 27 0.125563D-01 0.102990D-02 -0.133162D+00 0.194753D-02 0.166714D-02 6 7 8 9 10 6 0.275779D+00 7 -0.130249D-01 0.284767D+00 8 0.150434D-03 0.273270D-03 0.497119D-01 9 0.257708D-03 0.414929D-03 0.403784D-02 0.273969D+00 10 0.153350D-03 -0.210490D-03 0.705498D-03 -0.137566D-02 0.420603D+00 11 0.141905D-01 0.103786D-01 0.138070D-03 0.731394D-04 -0.383873D-01 12 -0.643842D-04 0.958007D-05 -0.837947D-03 -0.127182D-01 -0.384072D-01 13 0.704765D-03 0.407758D-04 -0.442969D-03 0.850687D-03 -0.175894D+00 14 -0.903352D-03 -0.289020D-04 0.445925D-03 -0.693830D-03 -0.175930D+00 15 -0.149917D-01 0.454251D-03 -0.334959D-04 -0.777974D-04 0.571915D-02 16 0.933412D-03 -0.106784D-01 -0.303341D-04 0.240377D-04 -0.170782D-02 17 -0.272955D-04 0.469682D-05 0.728419D-03 0.185004D-03 -0.169416D-02 18 0.472866D-05 0.298801D-04 -0.673166D-03 0.137326D-01 0.569868D-02 19 0.474088D-02 -0.527207D-02 0.265130D-01 -0.133886D-01 -0.198591D-04 20 -0.130902D+00 0.126485D+00 0.532024D-04 -0.247736D-02 0.758026D-03 21 0.103494D-02 -0.201386D-03 0.105659D-01 -0.131043D+00 -0.101279D-02 22 0.301185D-03 0.483119D-03 -0.446895D-03 0.860449D-03 -0.631797D-01 23 0.353502D-03 0.464512D-03 -0.437101D-03 0.662582D-03 0.622349D-01 24 0.139033D+00 0.132280D-01 0.329749D-03 0.133118D-02 0.152645D-02 25 -0.138732D-01 -0.134914D+00 0.177245D-02 0.194241D-03 -0.700434D-03 26 0.138875D-04 -0.154387D-03 -0.158710D-01 0.459903D-02 -0.128820D-03 27 -0.701733D-03 -0.119415D-03 -0.224793D-01 0.139261D+00 0.522246D-03 11 12 13 14 15 11 0.447772D-01 12 0.175348D-02 0.448311D-01 13 0.303295D-02 0.266551D-02 0.198704D+00 14 0.265790D-02 0.303304D-02 -0.268163D-01 0.198743D+00 15 -0.621955D-02 -0.452885D-03 -0.158729D-02 -0.140557D-02 0.194742D-02 16 -0.807957D-02 0.932628D-03 0.632674D-03 0.665995D-03 0.219211D-02 17 0.931747D-03 -0.810231D-02 0.660793D-03 0.628848D-03 -0.312734D-03 18 -0.466837D-03 -0.625339D-02 -0.139789D-02 -0.157620D-02 0.119344D-03 19 0.379099D-03 -0.186710D-02 -0.593919D-01 0.604372D-01 -0.306663D-03 20 -0.330113D-02 -0.139991D-04 -0.233003D-02 0.148808D-02 0.782146D-02 21 -0.599236D-03 0.222476D-01 0.183598D-02 -0.246020D-02 0.105801D-03 22 -0.188044D-01 0.790380D-02 0.663619D-01 0.719142D-02 -0.461444D-03 23 0.191879D-01 -0.799846D-02 -0.721547D-02 -0.659454D-01 0.536420D-03 24 0.748108D-02 -0.514206D-04 0.417614D-03 -0.494974D-03 -0.827105D-02 25 -0.428881D-02 -0.158657D-03 -0.509039D-03 0.496434D-03 0.541020D-03 26 -0.797147D-04 -0.109651D-01 0.254751D-03 -0.271416D-03 -0.180742D-04 27 0.252896D-04 -0.909663D-02 0.576285D-03 -0.441159D-03 0.525286D-04 16 17 18 19 20 16 0.461362D-02 17 0.106382D-02 0.466497D-02 18 -0.313463D-03 0.215902D-02 0.203074D-02 19 0.275791D-03 0.213430D-03 0.280063D-03 0.488041D+00 20 -0.426214D-02 -0.427180D-04 -0.117554D-03 -0.237518D+00 0.548395D+00 21 0.473574D-04 -0.106210D-01 -0.954354D-02 -0.113033D+00 -0.233820D-01 22 0.720704D-03 0.199361D-03 0.684235D-04 -0.620580D-01 -0.182908D-01 23 -0.696011D-03 -0.747317D-05 -0.963571D-04 -0.617854D-01 -0.177316D-01 24 -0.680754D-03 -0.141129D-04 0.871708D-04 -0.754192D-02 -0.130476D+00 25 0.456608D-02 0.317085D-04 0.216947D-04 -0.676765D-02 -0.123705D+00 26 0.114655D-04 0.113504D-01 -0.153463D-03 -0.714265D-02 0.551816D-03 27 0.175116D-04 -0.110963D-02 0.945356D-02 0.780554D-02 0.215646D-02 21 22 23 24 25 21 0.611787D+00 22 0.477436D-02 0.739010D-01 23 0.452412D-02 0.430230D-02 0.736854D-01 24 0.226512D-02 -0.317468D-02 -0.365586D-02 0.133525D+00 25 -0.542171D-02 0.644514D-03 0.825404D-03 0.873725D-02 0.126189D+00 26 -0.346213D+00 0.402139D-03 0.305569D-03 0.308437D-03 -0.546918D-03 27 -0.135301D+00 -0.500822D-03 -0.469962D-03 0.130429D-04 0.450355D-04 26 27 26 0.360636D+00 27 -0.830127D-02 0.134553D+00 Leave Link 716 at Fri Mar 20 15:02:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 4 Step number 3 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48024 Y1 -0.00010 0.42060 Z1 -0.00786 -0.00002 0.48804 X2 -0.07793 0.00158 -0.00101 0.63132 Y2 0.00235 -0.03839 0.00038 -0.02713 0.04478 Z2 0.00726 0.00076 -0.23752 0.00252 -0.00330 X3 -0.20240 -0.00136 0.07034 -0.00428 -0.00030 Y3 -0.00134 -0.03841 -0.00187 0.00067 0.00175 Z3 0.06217 -0.00101 -0.11303 0.03395 -0.00060 X4 -0.09935 -0.10169 -0.03653 0.00020 -0.00058 Y4 -0.09775 -0.17589 -0.05939 0.00158 0.00303 Z4 -0.03774 -0.06318 -0.06206 -0.01657 -0.01880 X5 -0.09967 0.10230 -0.03754 0.00008 0.00088 Y5 0.09715 -0.17593 0.06044 -0.00131 0.00266 Z5 -0.03645 0.06223 -0.06179 -0.01748 0.01919 X6 0.00346 0.00015 0.00474 -0.26820 0.01419 Y6 -0.00048 0.00572 -0.00031 0.01487 -0.00622 Z6 -0.02116 0.00153 -0.00754 -0.12890 0.00748 X7 0.00361 -0.00021 -0.00527 -0.27726 0.01038 Y7 -0.00011 -0.00171 0.00028 0.00999 -0.00808 Z7 0.02670 -0.00070 -0.00677 0.12363 -0.00429 X8 0.00403 0.00071 0.02651 -0.00550 0.00014 Y8 -0.00019 -0.00169 0.00021 -0.00007 0.00093 Z8 -0.00548 -0.00013 -0.00714 0.00283 -0.00008 X9 -0.01198 -0.00138 -0.01339 0.00157 0.00007 Y9 0.00047 0.00570 0.00028 -0.00019 -0.00047 Z9 0.01256 0.00052 0.00781 0.00103 0.00003 Z2 X3 Y3 Z3 X4 Z2 0.54839 X3 0.00374 0.56647 Y3 -0.00001 0.01475 0.04483 Z3 -0.02338 0.03467 0.02225 0.61179 X4 -0.00351 -0.02242 -0.01749 -0.00610 0.11633 Y4 -0.00233 -0.00075 0.00267 0.00184 0.10748 Z4 -0.01829 0.00825 0.00790 0.00477 0.04210 X5 -0.00317 -0.02260 0.01702 -0.00505 0.00712 Y5 0.00149 0.00138 0.00303 -0.00246 0.01172 Z5 -0.01773 0.00807 -0.00800 0.00452 0.00281 X6 -0.13090 0.00145 -0.00006 0.00103 0.00002 Y6 0.00782 0.00019 -0.00045 0.00011 -0.00012 Z6 -0.13048 -0.00241 -0.00005 0.00227 -0.00072 X7 0.12649 0.00048 0.00001 -0.00020 0.00033 Y7 -0.00426 0.00007 0.00093 0.00005 0.00037 Z7 -0.12370 -0.00297 -0.00016 -0.00542 -0.00028 X8 0.00005 -0.05416 -0.00084 0.01057 0.00081 Y8 -0.00004 -0.00069 -0.00810 -0.01062 0.00087 Z8 0.00055 0.01348 -0.01097 -0.34621 0.00027 X9 -0.00248 -0.26254 -0.01272 -0.13104 -0.00304 Y9 -0.00012 -0.01327 -0.00625 -0.00954 -0.00057 Z9 0.00216 -0.13316 -0.00910 -0.13530 0.00195 Y4 Z4 X5 Y5 Z5 Y4 0.19870 Z4 0.06636 0.07390 X5 -0.01171 0.00275 0.11658 Y5 -0.02682 0.00719 -0.10776 0.19874 Z5 -0.00722 0.00430 0.04200 -0.06595 0.07369 X6 0.00070 0.00030 0.00011 -0.00090 0.00035 Y6 -0.00159 -0.00046 0.00019 -0.00141 0.00054 Z6 0.00042 -0.00317 -0.00074 -0.00049 -0.00366 X7 0.00004 0.00048 0.00041 -0.00003 0.00046 Y7 0.00063 0.00072 -0.00057 0.00067 -0.00070 Z7 -0.00051 0.00064 -0.00026 0.00050 0.00083 X8 -0.00044 -0.00045 0.00065 0.00045 -0.00044 Y8 0.00066 0.00020 -0.00081 0.00063 -0.00001 Z8 0.00025 0.00040 0.00033 -0.00027 0.00031 X9 0.00085 0.00086 -0.00269 -0.00069 0.00066 Y9 -0.00140 0.00007 0.00047 -0.00158 -0.00010 Z9 0.00058 -0.00050 0.00167 -0.00044 -0.00047 X6 Y6 Z6 X7 Y7 X6 0.27578 Y6 -0.01499 0.00195 Z6 0.13903 -0.00827 0.13353 X7 -0.01302 0.00045 0.01323 0.28477 Y7 0.00093 0.00219 -0.00068 -0.01068 0.00461 Z7 -0.01387 0.00054 0.00874 -0.13491 0.00457 X8 0.00015 -0.00003 0.00033 0.00027 -0.00003 Y8 -0.00003 -0.00031 -0.00001 0.00000 0.00106 Z8 0.00001 -0.00002 0.00031 -0.00015 0.00001 X9 0.00026 -0.00008 0.00133 0.00041 0.00002 Y9 0.00000 0.00012 0.00009 0.00003 -0.00031 Z9 -0.00070 0.00005 0.00001 -0.00012 0.00002 Z7 X8 Y8 Z8 X9 Z7 0.12619 X8 0.00177 0.04971 Y8 0.00003 0.00073 0.00466 Z8 -0.00055 -0.01587 0.01135 0.36064 X9 0.00019 0.00404 0.00019 0.00460 0.27397 Y9 0.00002 -0.00067 0.00216 -0.00015 0.01373 Z9 0.00005 -0.02248 -0.00111 -0.00830 0.13926 Y9 Z9 Y9 0.00203 Z9 0.00945 0.13455 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 155.97851 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 54 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00964 0.00002 0.00000 0.00001 0.00001 0.00965 Y1 0.00100 0.00000 0.00000 -0.00001 -0.00001 0.00100 Z1 0.00428 0.00000 0.00000 0.00003 0.00003 0.00431 X2 0.00525 0.00001 0.00000 -0.00005 -0.00005 0.00520 Y2 -0.00054 0.00001 0.00000 0.00002 0.00002 -0.00052 Z2 2.81926 -0.00005 0.00000 -0.00002 -0.00002 2.81924 X3 2.51853 -0.00004 0.00000 -0.00002 -0.00002 2.51851 Y3 0.00233 0.00000 0.00000 -0.00002 -0.00002 0.00232 Z3 -1.27185 0.00000 0.00000 -0.00003 -0.00003 -1.27189 X4 -1.11918 -0.00001 0.00000 0.00003 0.00003 -1.11915 Y4 -1.63899 0.00001 0.00000 0.00004 0.00004 -1.63895 Z4 -0.69261 0.00002 0.00000 0.00002 0.00002 -0.69259 X5 -1.12282 -0.00001 0.00000 0.00009 0.00009 -1.12274 Y5 1.64095 -0.00001 0.00000 -0.00005 -0.00005 1.64090 Z5 -0.68667 0.00002 0.00000 -0.00007 -0.00007 -0.68673 X6 1.75889 0.00006 0.00000 0.00100 0.00100 1.75989 Y6 -0.09907 0.00012 0.00000 0.00166 0.00166 -0.09742 Z6 3.90238 0.00010 0.00000 0.00027 0.00027 3.90265 X7 -1.78053 -0.00006 0.00000 -0.00066 -0.00066 -1.78119 Y7 0.06445 -0.00008 0.00000 -0.00106 -0.00106 0.06339 Z7 3.84937 0.00004 0.00000 0.00017 0.00017 3.84954 X8 2.63067 0.00000 0.00000 -0.00009 -0.00009 2.63058 Y8 -0.06162 0.00008 0.00000 0.00098 0.00098 -0.06063 Z8 -3.33086 -0.00004 0.00000 -0.00033 -0.00033 -3.33120 X9 4.27714 0.00006 0.00000 0.00042 0.00042 4.27756 Y9 0.09874 -0.00012 0.00000 -0.00149 -0.00149 0.09726 Z9 -0.19522 0.00002 0.00000 0.00028 0.00028 -0.19495 Item Value Threshold Pt 4 Converged? Maximum Force 0.000123 0.000225 YES RMS Force 0.000052 0.000150 YES Maximum Displacement 0.001656 0.000900 NO RMS Displacement 0.000576 0.000600 YES Predicted change in energy=-2.895114D-07 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Fri Mar 20 15:02:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.005106 0.000527 0.002282 2 2 C 0 0.002750 -0.000277 1.491877 3 3 C 0 1.332738 0.001227 -0.673054 4 4 H 0 -0.592229 -0.867296 -0.366504 5 5 H 0 -0.594126 0.868327 -0.363404 6 6 H 0 0.931296 -0.051550 2.065194 7 7 H 0 -0.942566 0.033542 2.037089 8 8 H 0 1.392042 -0.032085 -1.762793 9 9 H 0 2.263586 0.051468 -0.103162 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005106 0.000527 0.002282 2 6 0 0.002750 -0.000277 1.491877 3 6 0 1.332738 0.001227 -0.673054 4 1 0 -0.592229 -0.867296 -0.366504 5 1 0 -0.594126 0.868327 -0.363404 6 1 0 0.931296 -0.051550 2.065194 7 1 0 -0.942566 0.033542 2.037089 8 1 0 1.392042 -0.032085 -1.762793 9 1 0 2.263586 0.051468 -0.103162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489597 0.000000 3 C 1.489526 2.540826 0.000000 4 H 1.116211 2.135252 2.133964 0.000000 5 H 1.116191 2.133729 2.135544 1.735626 0.000000 6 H 2.261890 1.092484 2.768022 2.983241 3.011839 7 H 2.244907 1.091797 3.538775 2.590657 2.565276 8 H 2.245027 3.538929 1.091859 2.566033 2.591118 9 H 2.261514 2.767347 1.092603 3.011504 2.983539 6 7 8 9 6 H 0.000000 7 H 1.876003 0.000000 8 H 3.855665 4.460246 0.000000 9 H 2.547033 3.854919 1.876418 0.000000 Interatomic angles: C2-C1-C3=117.052 C2-C1-H4=109.2156 C3-C1-H4=109.1201 C2-H4-C3= 73.0467 C2-C1-H5=109.0983 C3-C1-H5=109.2445 C2-H5-C3= 73.0456 H4-C1-H5=102.0591 C2-H5-H4= 66.0566 C3-H4-H5= 66.0615 C1-C2-H6=121.5649 C3-C1-H6= 92.7825 C3-C2-H6= 90.1304 H4-C1-H6=120.1692 H4-C2-H6=132.4163 H4-C3-H6= 73.6985 H5-C1-H6=122.4476 H5-C2-H6=135.4928 H5-C3-H6= 74.5407 H5-H4-H6= 74.0773 C1-C2-H7=120.0479 C3-C1-H7=141.9257 C3-C2-H7=151.4851 H4-C1-H7= 94.8758 H4-C2-H7=101.8843 C3-H4-H7= 96.5311 H5-C1-H7= 93.3764 H5-C2-H7=100.3343 C3-H5-H7= 97.2449 H4-H5-H7= 71.1195 C1-H7-H6= 65.8738 H6-C2-H7=118.3789 C3-H6-H7= 97.4221 H4-H7-H6= 82.1287 H5-H7-H6= 83.8637 C2-C1-H8=141.9231 C1-C3-H8=120.06 C2-C3-H8=151.4998 H4-C1-H8= 93.414 C2-H4-H8= 97.2356 H4-C3-H8=100.3669 H5-C1-H8= 94.8975 C2-H5-H8= 96.5291 H5-C3-H8=101.8946 H5-H4-H8= 71.115 H6-C1-H8=117.6294 H6-C3-H8=174.0528 H6-H4-H8= 87.6862 H6-H5-H8= 86.6248 H7-C1-H8=166.8152 H7-H4-H8=119.7518 H7-H5-H8=119.7631 C2-C1-H9= 92.7637 C1-C3-H9=121.5266 C2-C3-H9= 90.0891 H4-C1-H9=122.448 H4-C2-H9= 74.5496 H4-C3-H9=135.4226 H5-C1-H9=120.2216 H5-C2-H9= 73.7255 H5-C3-H9=132.4079 H4-H5-H9= 74.0571 H6-C1-H9= 68.538 C2-H6-H9= 89.7664 C3-H9-H6= 89.8022 H4-H6-H9= 65.434 H5-H9-H6= 65.4376 H7-C1-H9=117.6136 H7-C2-H9=174.047 H7-H4-H9= 86.6189 H7-H5-H9= 87.6722 H7-H6-H9=120.5233 C1-H8-H9= 65.8525 C2-H9-H8= 97.4404 H8-C3-H9=118.4055 H4-H8-H9= 83.8222 H5-H8-H9= 82.1189 H6-H9-H8=120.545 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3476364 9.4381206 7.9369218 Leave Link 202 at Fri Mar 20 15:02:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0653602193 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 20 15:02:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 20 15:02:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 15:02:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9847 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -117.832820879920 Leave Link 401 at Fri Mar 20 15:02:44 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803127394562 DIIS: error= 3.06D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803127394562 IErMin= 1 ErrMin= 3.06D-05 ErrMax= 3.06D-05 EMaxC= 1.00D-01 BMatC= 4.67D-07 BMatP= 4.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.95D-04 OVMax= 2.25D-04 Cycle 2 Pass 0 IDiag 1: E= -117.803127627702 Delta-E= -0.000000233141 Rises=F Damp=F DIIS: error= 7.39D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803127627702 IErMin= 2 ErrMin= 7.39D-06 ErrMax= 7.39D-06 EMaxC= 1.00D-01 BMatC= 3.01D-08 BMatP= 4.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-01 0.963D+00 Coeff: 0.372D-01 0.963D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=5.61D-05 DE=-2.33D-07 OVMax= 6.55D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -117.803158836591 Delta-E= -0.000031208889 Rises=F Damp=F DIIS: error= 9.02D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803158836591 IErMin= 1 ErrMin= 9.02D-06 ErrMax= 9.02D-06 EMaxC= 1.00D-01 BMatC= 3.71D-08 BMatP= 3.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=5.61D-05 DE=-3.12D-05 OVMax= 6.65D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803158841477 Delta-E= -0.000000004886 Rises=F Damp=F DIIS: error= 7.89D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803158841477 IErMin= 2 ErrMin= 7.89D-06 ErrMax= 7.89D-06 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 3.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D+00 0.534D+00 Coeff: 0.466D+00 0.534D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=3.13D-05 DE=-4.89D-09 OVMax= 2.63D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803158849079 Delta-E= -0.000000007602 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803158849079 IErMin= 3 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 7.11D-10 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-01 0.103D+00 0.933D+00 Coeff: -0.365D-01 0.103D+00 0.933D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=3.04D-06 DE=-7.60D-09 OVMax= 5.50D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803158849309 Delta-E= -0.000000000230 Rises=F Damp=F DIIS: error= 3.97D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803158849309 IErMin= 4 ErrMin= 3.97D-07 ErrMax= 3.97D-07 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 7.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.243D-01 0.293D+00 0.701D+00 Coeff: -0.188D-01 0.243D-01 0.293D+00 0.701D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.17D-08 MaxDP=1.17D-06 DE=-2.30D-10 OVMax= 1.43D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803158849320 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803158849320 IErMin= 5 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 8.61D-12 BMatP= 3.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-02-0.176D-01-0.132D+00 0.279D+00 0.869D+00 Coeff: 0.247D-02-0.176D-01-0.132D+00 0.279D+00 0.869D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=5.43D-07 DE=-1.11D-11 OVMax= 8.53D-07 Cycle 8 Pass 1 IDiag 1: E= -117.803158849324 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.78D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803158849324 IErMin= 6 ErrMin= 2.78D-08 ErrMax= 2.78D-08 EMaxC= 1.00D-01 BMatC= 2.27D-13 BMatP= 8.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.559D-02-0.479D-01 0.658D-02 0.189D+00 0.856D+00 Coeff: 0.181D-02-0.559D-02-0.479D-01 0.658D-02 0.189D+00 0.856D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.26D-09 MaxDP=9.68D-08 DE=-3.92D-12 OVMax= 1.59D-07 SCF Done: E(UB+HF-LYP) = -117.803158849 A.U. after 8 cycles Convg = 0.6258D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168080737789D+02 PE=-4.102617548985D+02 EE= 1.065851620510D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0524 Leave Link 502 at Fri Mar 20 15:02:59 2009, MaxMem= 157286400 cpu: 13.9 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 20 15:03:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 20 15:03:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 20 15:03:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 20 15:04:08 2009, MaxMem= 157286400 cpu: 63.4 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 9 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.95D-15 Conv= 1.00D-12. Inverted reduced A of dimension 174 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 15:05:05 2009, MaxMem= 157286400 cpu: 55.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 20 15:05:06 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 20 15:05:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Mar 20 15:06:00 2009, MaxMem= 157286400 cpu: 51.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30379632D-01-1.33478805D-04-8.00788470D-02 Polarizability= 3.62082122D+01-1.05164345D-01 2.18769881D+01 -2.62704915D+00 1.63942293D-01 3.88698942D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045766 -0.000000301 0.000011995 2 6 -0.000082197 -0.000001469 -0.000051337 3 6 -0.000006025 0.000004267 -0.000011721 4 1 0.000009865 0.000004500 -0.000012188 5 1 0.000008684 -0.000004043 -0.000010832 6 1 0.000149744 -0.000055631 0.000036673 7 1 -0.000085106 0.000034358 0.000032337 8 1 0.000001292 -0.000031831 -0.000036431 9 1 0.000049507 0.000050149 0.000041504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149744 RMS 0.000046213 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000046( 1) 0.000000( 10) 0.000012( 19) 2 C -0.000082( 2) -0.000001( 11) -0.000051( 20) 3 C -0.000006( 3) 0.000004( 12) -0.000012( 21) 4 H 0.000010( 4) 0.000004( 13) -0.000012( 22) 5 H 0.000009( 5) -0.000004( 14) -0.000011( 23) 6 H 0.000150( 6) -0.000056( 15) 0.000037( 24) 7 H -0.000085( 7) 0.000034( 16) 0.000032( 25) 8 H 0.000001( 8) -0.000032( 17) -0.000036( 26) 9 H 0.000050( 9) 0.000050( 18) 0.000042( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000149744 RMS 0.000046213 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480237D+00 2 -0.916897D-04 0.420631D+00 3 -0.784160D-02 -0.142814D-04 0.488075D+00 4 -0.779066D-01 0.155126D-02 -0.996984D-03 0.630154D+00 5 0.230624D-02 -0.383662D-01 0.371710D-03 -0.265962D-01 0.449299D-01 6 0.726399D-02 0.744748D-03 -0.237554D+00 0.228235D-02 -0.322370D-02 7 -0.202396D+00 -0.134288D-02 0.703429D-01 -0.428039D-02 -0.291028D-03 8 -0.132131D-02 -0.383931D-01 -0.183813D-02 0.658619D-03 0.175230D-02 9 0.621776D-01 -0.997678D-03 -0.113027D+00 0.339393D-01 -0.588977D-03 10 -0.993616D-01 -0.101711D+00 -0.365469D-01 0.199640D-03 -0.585882D-03 11 -0.977643D-01 -0.175919D+00 -0.594182D-01 0.158104D-02 0.303015D-02 12 -0.377444D-01 -0.631905D-01 -0.620594D-01 -0.165726D-01 -0.188051D-01 13 -0.996750D-01 0.102310D+00 -0.375402D-01 0.828246D-04 0.874870D-03 14 0.971751D-01 -0.175951D+00 0.604432D-01 -0.131292D-02 0.266118D-02 15 -0.364682D-01 0.622587D-01 -0.617888D-01 -0.174707D-01 0.191818D-01 16 0.344714D-02 0.151041D-03 0.473044D-02 -0.267510D+00 0.139008D-01 17 -0.469330D-03 0.571268D-02 -0.300860D-03 0.145675D-01 -0.633086D-02 18 -0.211501D-01 0.150005D-02 -0.753914D-02 -0.128359D+00 0.732269D-02 19 0.360232D-02 -0.206738D-03 -0.526873D-02 -0.276810D+00 0.101834D-01 20 -0.104077D-03 -0.171109D-02 0.271003D-03 0.980580D-02 -0.814166D-02 21 0.266996D-01 -0.688391D-03 -0.676351D-02 0.123318D+00 -0.420503D-02 22 0.403128D-02 0.694308D-03 0.265086D-01 -0.549558D-02 0.135813D-03 23 -0.188256D-03 -0.169666D-02 0.210015D-03 -0.726147D-04 0.930982D-03 24 -0.548499D-02 -0.126737D-03 -0.714451D-02 0.282727D-02 -0.783864D-04 25 -0.119782D-01 -0.135441D-02 -0.133875D-01 0.156538D-02 0.720147D-04 26 0.457642D-03 0.569375D-02 0.275579D-03 -0.182499D-03 -0.465782D-03 27 0.125480D-01 0.514051D-03 0.780152D-02 0.103268D-02 0.249576D-04 6 7 8 9 10 6 0.548086D+00 7 0.373771D-02 0.566144D+00 8 -0.131757D-04 0.145032D-01 0.448822D-01 9 -0.233828D-01 0.344416D-01 0.218753D-01 0.611415D+00 10 -0.350529D-02 -0.224170D-01 -0.174809D-01 -0.608606D-02 0.116337D+00 11 -0.232371D-02 -0.760035D-03 0.266829D-02 0.184068D-02 0.107499D+00 12 -0.182871D-01 0.825292D-02 0.790320D-02 0.477176D-02 0.421141D-01 13 -0.316976D-02 -0.225962D-01 0.170191D-01 -0.505661D-02 0.712437D-02 14 0.149603D-02 0.137085D-02 0.302995D-02 -0.245487D-02 0.117257D-01 15 -0.177373D-01 0.807022D-02 -0.799627D-02 0.452539D-02 0.281418D-02 16 -0.130373D+00 0.145119D-02 -0.631714D-04 0.103808D-02 0.165991D-04 17 0.765764D-02 0.185211D-03 -0.451663D-03 0.104156D-03 -0.124881D-03 18 -0.130243D+00 -0.241185D-02 -0.506487D-04 0.226216D-02 -0.716338D-03 19 0.126192D+00 0.475078D-03 0.940413D-05 -0.198821D-03 0.331416D-03 20 -0.417998D-02 0.657783D-04 0.931934D-03 0.465083D-04 0.371786D-03 21 -0.123589D+00 -0.297421D-02 -0.156160D-03 -0.542058D-02 -0.283924D-03 22 0.513324D-04 -0.541861D-01 -0.825955D-03 0.105383D-01 0.804993D-03 23 -0.419646D-04 -0.684046D-03 -0.812380D-02 -0.104436D-01 0.874195D-03 24 0.551397D-03 0.134566D-01 -0.107823D-01 -0.345937D+00 0.266084D-03 25 -0.247884D-02 -0.262195D+00 -0.124990D-01 -0.130794D+00 -0.303539D-02 26 -0.115883D-03 -0.130470D-01 -0.629611D-02 -0.938153D-02 -0.568286D-03 27 0.215618D-02 -0.132916D+00 -0.894177D-02 -0.135206D+00 0.194415D-02 11 12 13 14 15 11 0.198730D+00 12 0.663764D-01 0.739038D-01 13 -0.117113D-01 0.275507D-02 0.116586D+00 14 -0.268180D-01 0.719188D-02 -0.107777D+00 0.198765D+00 15 -0.721567D-02 0.430304D-02 0.420118D-01 -0.659639D-01 0.736896D-01 16 0.707105D-03 0.299500D-03 0.110536D-03 -0.902248D-03 0.350796D-03 17 -0.158514D-02 -0.463064D-03 0.192599D-03 -0.140660D-02 0.536839D-03 18 0.418887D-03 -0.317860D-02 -0.738958D-03 -0.494840D-03 -0.365151D-02 19 0.409434D-04 0.483011D-03 0.411518D-03 -0.292925D-04 0.464733D-03 20 0.632828D-03 0.719900D-03 -0.571663D-03 0.665653D-03 -0.695717D-03 21 -0.508711D-03 0.645596D-03 -0.256375D-03 0.496307D-03 0.823413D-03 22 -0.442817D-03 -0.446571D-03 0.647065D-03 0.445721D-03 -0.436993D-03 23 0.660489D-03 0.198281D-03 -0.806907D-03 0.629063D-03 -0.942954D-05 24 0.254967D-03 0.401341D-03 0.326861D-03 -0.271376D-03 0.306343D-03 25 0.849938D-03 0.858965D-03 -0.269072D-02 -0.695435D-03 0.664128D-03 26 -0.139899D-02 0.689651D-04 0.470475D-03 -0.157447D-02 -0.963711D-04 27 0.575417D-03 -0.500554D-03 0.166814D-02 -0.442423D-03 -0.470177D-03 16 17 18 19 20 16 0.275080D+00 17 -0.146869D-01 0.207683D-02 18 0.138503D+00 -0.809976D-02 0.133301D+00 19 -0.130056D-01 0.445356D-03 0.132114D-01 0.284307D+00 20 0.915595D-03 0.217825D-02 -0.668389D-03 -0.104770D-01 0.469361D-02 21 -0.138608D-01 0.531178D-03 0.872729D-02 -0.134610D+00 0.447820D-02 22 0.150792D-03 -0.329549D-04 0.330385D-03 0.273002D-03 -0.298564D-04 23 -0.268225D-04 -0.312462D-03 -0.138231D-04 0.455595D-05 0.106386D-02 24 0.143042D-04 -0.177669D-04 0.308209D-03 -0.154236D-03 0.112422D-04 25 0.258837D-03 -0.765285D-04 0.133150D-02 0.415296D-03 0.236567D-04 26 0.467034D-05 0.118964D-03 0.858306D-04 0.294403D-04 -0.313387D-03 27 -0.702653D-03 0.516339D-04 0.134275D-04 -0.119350D-03 0.172315D-04 21 22 23 24 25 21 0.126079D+00 22 0.177235D-02 0.497407D-01 23 0.312266D-04 0.717844D-03 0.469464D-02 24 -0.546879D-03 -0.158479D-01 0.111610D-01 0.360357D+00 25 0.194804D-03 0.403391D-02 0.182051D-03 0.459600D-02 0.273626D+00 26 0.213760D-04 -0.662103D-03 0.215389D-02 -0.150647D-03 0.134977D-01 27 0.450312D-04 -0.224696D-01 -0.109178D-02 -0.829546D-02 0.139014D+00 26 27 26 0.208214D-02 27 0.929268D-02 0.134456D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480237D+00 2 -0.779066D-01 0.630154D+00 3 -0.202396D+00 -0.428039D-02 0.566144D+00 4 -0.993616D-01 0.199640D-03 -0.224170D-01 0.116337D+00 5 -0.996750D-01 0.828246D-04 -0.225962D-01 0.712437D-02 0.116586D+00 6 0.344714D-02 -0.267510D+00 0.145119D-02 0.165991D-04 0.110536D-03 7 0.360232D-02 -0.276810D+00 0.475078D-03 0.331416D-03 0.411518D-03 8 0.403128D-02 -0.549558D-02 -0.541861D-01 0.804993D-03 0.647065D-03 9 -0.119782D-01 0.156538D-02 -0.262195D+00 -0.303539D-02 -0.269072D-02 10 -0.916897D-04 0.155126D-02 -0.134288D-02 -0.101711D+00 0.102310D+00 11 0.230624D-02 -0.265962D-01 -0.291028D-03 -0.585882D-03 0.874870D-03 12 -0.132131D-02 0.658619D-03 0.145032D-01 -0.174809D-01 0.170191D-01 13 -0.977643D-01 0.158104D-02 -0.760035D-03 0.107499D+00 -0.117113D-01 14 0.971751D-01 -0.131292D-02 0.137085D-02 0.117257D-01 -0.107777D+00 15 -0.469330D-03 0.145675D-01 0.185211D-03 -0.124881D-03 0.192599D-03 16 -0.104077D-03 0.980580D-02 0.657783D-04 0.371786D-03 -0.571663D-03 17 -0.188256D-03 -0.726147D-04 -0.684046D-03 0.874195D-03 -0.806907D-03 18 0.457642D-03 -0.182499D-03 -0.130470D-01 -0.568286D-03 0.470475D-03 19 -0.784160D-02 -0.996984D-03 0.703429D-01 -0.365469D-01 -0.375402D-01 20 0.726399D-02 0.228235D-02 0.373771D-02 -0.350529D-02 -0.316976D-02 21 0.621776D-01 0.339393D-01 0.344416D-01 -0.608606D-02 -0.505661D-02 22 -0.377444D-01 -0.165726D-01 0.825292D-02 0.421141D-01 0.275507D-02 23 -0.364682D-01 -0.174707D-01 0.807022D-02 0.281418D-02 0.420118D-01 24 -0.211501D-01 -0.128359D+00 -0.241185D-02 -0.716338D-03 -0.738958D-03 25 0.266996D-01 0.123318D+00 -0.297421D-02 -0.283924D-03 -0.256375D-03 26 -0.548499D-02 0.282727D-02 0.134566D-01 0.266084D-03 0.326861D-03 27 0.125480D-01 0.103268D-02 -0.132916D+00 0.194415D-02 0.166814D-02 6 7 8 9 10 6 0.275080D+00 7 -0.130056D-01 0.284307D+00 8 0.150792D-03 0.273002D-03 0.497407D-01 9 0.258837D-03 0.415296D-03 0.403391D-02 0.273626D+00 10 0.151041D-03 -0.206738D-03 0.694308D-03 -0.135441D-02 0.420631D+00 11 0.139008D-01 0.101834D-01 0.135813D-03 0.720147D-04 -0.383662D-01 12 -0.631714D-04 0.940413D-05 -0.825955D-03 -0.124990D-01 -0.383931D-01 13 0.707105D-03 0.409434D-04 -0.442817D-03 0.849938D-03 -0.175919D+00 14 -0.902248D-03 -0.292925D-04 0.445721D-03 -0.695435D-03 -0.175951D+00 15 -0.146869D-01 0.445356D-03 -0.329549D-04 -0.765285D-04 0.571268D-02 16 0.915595D-03 -0.104770D-01 -0.298564D-04 0.236567D-04 -0.171109D-02 17 -0.268225D-04 0.455595D-05 0.717844D-03 0.182051D-03 -0.169666D-02 18 0.467034D-05 0.294403D-04 -0.662103D-03 0.134977D-01 0.569375D-02 19 0.473044D-02 -0.526873D-02 0.265086D-01 -0.133875D-01 -0.142814D-04 20 -0.130373D+00 0.126192D+00 0.513324D-04 -0.247884D-02 0.744748D-03 21 0.103808D-02 -0.198821D-03 0.105383D-01 -0.130794D+00 -0.997678D-03 22 0.299500D-03 0.483011D-03 -0.446571D-03 0.858965D-03 -0.631905D-01 23 0.350796D-03 0.464733D-03 -0.436993D-03 0.664128D-03 0.622587D-01 24 0.138503D+00 0.132114D-01 0.330385D-03 0.133150D-02 0.150005D-02 25 -0.138608D-01 -0.134610D+00 0.177235D-02 0.194804D-03 -0.688391D-03 26 0.143042D-04 -0.154236D-03 -0.158479D-01 0.459600D-02 -0.126737D-03 27 -0.702653D-03 -0.119350D-03 -0.224696D-01 0.139014D+00 0.514051D-03 11 12 13 14 15 11 0.449299D-01 12 0.175230D-02 0.448822D-01 13 0.303015D-02 0.266829D-02 0.198730D+00 14 0.266118D-02 0.302995D-02 -0.268180D-01 0.198765D+00 15 -0.633086D-02 -0.451663D-03 -0.158514D-02 -0.140660D-02 0.207683D-02 16 -0.814166D-02 0.931934D-03 0.632828D-03 0.665653D-03 0.217825D-02 17 0.930982D-03 -0.812380D-02 0.660489D-03 0.629063D-03 -0.312462D-03 18 -0.465782D-03 -0.629611D-02 -0.139899D-02 -0.157447D-02 0.118964D-03 19 0.371710D-03 -0.183813D-02 -0.594182D-01 0.604432D-01 -0.300860D-03 20 -0.322370D-02 -0.131757D-04 -0.232371D-02 0.149603D-02 0.765764D-02 21 -0.588977D-03 0.218753D-01 0.184068D-02 -0.245487D-02 0.104156D-03 22 -0.188051D-01 0.790320D-02 0.663764D-01 0.719188D-02 -0.463064D-03 23 0.191818D-01 -0.799627D-02 -0.721567D-02 -0.659639D-01 0.536839D-03 24 0.732269D-02 -0.506487D-04 0.418887D-03 -0.494840D-03 -0.809976D-02 25 -0.420503D-02 -0.156160D-03 -0.508711D-03 0.496307D-03 0.531178D-03 26 -0.783864D-04 -0.107823D-01 0.254967D-03 -0.271376D-03 -0.177669D-04 27 0.249576D-04 -0.894177D-02 0.575417D-03 -0.442423D-03 0.516339D-04 16 17 18 19 20 16 0.469361D-02 17 0.106386D-02 0.469464D-02 18 -0.313387D-03 0.215389D-02 0.208214D-02 19 0.271003D-03 0.210015D-03 0.275579D-03 0.488075D+00 20 -0.417998D-02 -0.419646D-04 -0.115883D-03 -0.237554D+00 0.548086D+00 21 0.465083D-04 -0.104436D-01 -0.938153D-02 -0.113027D+00 -0.233828D-01 22 0.719900D-03 0.198281D-03 0.689651D-04 -0.620594D-01 -0.182871D-01 23 -0.695717D-03 -0.942954D-05 -0.963711D-04 -0.617888D-01 -0.177373D-01 24 -0.668389D-03 -0.138231D-04 0.858306D-04 -0.753914D-02 -0.130243D+00 25 0.447820D-02 0.312266D-04 0.213760D-04 -0.676351D-02 -0.123589D+00 26 0.112422D-04 0.111610D-01 -0.150647D-03 -0.714451D-02 0.551397D-03 27 0.172315D-04 -0.109178D-02 0.929268D-02 0.780152D-02 0.215618D-02 21 22 23 24 25 21 0.611415D+00 22 0.477176D-02 0.739038D-01 23 0.452539D-02 0.430304D-02 0.736896D-01 24 0.226216D-02 -0.317860D-02 -0.365151D-02 0.133301D+00 25 -0.542058D-02 0.645596D-03 0.823413D-03 0.872729D-02 0.126079D+00 26 -0.345937D+00 0.401341D-03 0.306343D-03 0.308209D-03 -0.546879D-03 27 -0.135206D+00 -0.500554D-03 -0.470177D-03 0.134275D-04 0.450312D-04 26 27 26 0.360357D+00 27 -0.829546D-02 0.134456D+00 Leave Link 716 at Fri Mar 20 15:06:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 4 Step number 4 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48024 Y1 -0.00009 0.42063 Z1 -0.00784 -0.00001 0.48807 X2 -0.07791 0.00155 -0.00100 0.63015 Y2 0.00231 -0.03837 0.00037 -0.02660 0.04493 Z2 0.00726 0.00074 -0.23755 0.00228 -0.00322 X3 -0.20240 -0.00134 0.07034 -0.00428 -0.00029 Y3 -0.00132 -0.03839 -0.00184 0.00066 0.00175 Z3 0.06218 -0.00100 -0.11303 0.03394 -0.00059 X4 -0.09936 -0.10171 -0.03655 0.00020 -0.00059 Y4 -0.09776 -0.17592 -0.05942 0.00158 0.00303 Z4 -0.03774 -0.06319 -0.06206 -0.01657 -0.01881 X5 -0.09968 0.10231 -0.03754 0.00008 0.00087 Y5 0.09718 -0.17595 0.06044 -0.00131 0.00266 Z5 -0.03647 0.06226 -0.06179 -0.01747 0.01918 X6 0.00345 0.00015 0.00473 -0.26751 0.01390 Y6 -0.00047 0.00571 -0.00030 0.01457 -0.00633 Z6 -0.02115 0.00150 -0.00754 -0.12836 0.00732 X7 0.00360 -0.00021 -0.00527 -0.27681 0.01018 Y7 -0.00010 -0.00171 0.00027 0.00981 -0.00814 Z7 0.02670 -0.00069 -0.00676 0.12332 -0.00421 X8 0.00403 0.00069 0.02651 -0.00550 0.00014 Y8 -0.00019 -0.00170 0.00021 -0.00007 0.00093 Z8 -0.00548 -0.00013 -0.00714 0.00283 -0.00008 X9 -0.01198 -0.00135 -0.01339 0.00157 0.00007 Y9 0.00046 0.00569 0.00028 -0.00018 -0.00047 Z9 0.01255 0.00051 0.00780 0.00103 0.00002 Z2 X3 Y3 Z3 X4 Z2 0.54809 X3 0.00374 0.56614 Y3 -0.00001 0.01450 0.04488 Z3 -0.02338 0.03444 0.02188 0.61141 X4 -0.00351 -0.02242 -0.01748 -0.00609 0.11634 Y4 -0.00232 -0.00076 0.00267 0.00184 0.10750 Z4 -0.01829 0.00825 0.00790 0.00477 0.04211 X5 -0.00317 -0.02260 0.01702 -0.00506 0.00712 Y5 0.00150 0.00137 0.00303 -0.00245 0.01173 Z5 -0.01774 0.00807 -0.00800 0.00453 0.00281 X6 -0.13037 0.00145 -0.00006 0.00104 0.00002 Y6 0.00766 0.00019 -0.00045 0.00010 -0.00012 Z6 -0.13024 -0.00241 -0.00005 0.00226 -0.00072 X7 0.12619 0.00048 0.00001 -0.00020 0.00033 Y7 -0.00418 0.00007 0.00093 0.00005 0.00037 Z7 -0.12359 -0.00297 -0.00016 -0.00542 -0.00028 X8 0.00005 -0.05419 -0.00083 0.01054 0.00080 Y8 -0.00004 -0.00068 -0.00812 -0.01044 0.00087 Z8 0.00055 0.01346 -0.01078 -0.34594 0.00027 X9 -0.00248 -0.26219 -0.01250 -0.13079 -0.00304 Y9 -0.00012 -0.01305 -0.00630 -0.00938 -0.00057 Z9 0.00216 -0.13292 -0.00894 -0.13521 0.00194 Y4 Z4 X5 Y5 Z5 Y4 0.19873 Z4 0.06638 0.07390 X5 -0.01171 0.00276 0.11659 Y5 -0.02682 0.00719 -0.10778 0.19876 Z5 -0.00722 0.00430 0.04201 -0.06596 0.07369 X6 0.00071 0.00030 0.00011 -0.00090 0.00035 Y6 -0.00159 -0.00046 0.00019 -0.00141 0.00054 Z6 0.00042 -0.00318 -0.00074 -0.00049 -0.00365 X7 0.00004 0.00048 0.00041 -0.00003 0.00046 Y7 0.00063 0.00072 -0.00057 0.00067 -0.00070 Z7 -0.00051 0.00065 -0.00026 0.00050 0.00082 X8 -0.00044 -0.00045 0.00065 0.00045 -0.00044 Y8 0.00066 0.00020 -0.00081 0.00063 -0.00001 Z8 0.00025 0.00040 0.00033 -0.00027 0.00031 X9 0.00085 0.00086 -0.00269 -0.00070 0.00066 Y9 -0.00140 0.00007 0.00047 -0.00157 -0.00010 Z9 0.00058 -0.00050 0.00167 -0.00044 -0.00047 X6 Y6 Z6 X7 Y7 X6 0.27508 Y6 -0.01469 0.00208 Z6 0.13850 -0.00810 0.13330 X7 -0.01301 0.00045 0.01321 0.28431 Y7 0.00092 0.00218 -0.00067 -0.01048 0.00469 Z7 -0.01386 0.00053 0.00873 -0.13461 0.00448 X8 0.00015 -0.00003 0.00033 0.00027 -0.00003 Y8 -0.00003 -0.00031 -0.00001 0.00000 0.00106 Z8 0.00001 -0.00002 0.00031 -0.00015 0.00001 X9 0.00026 -0.00008 0.00133 0.00042 0.00002 Y9 0.00000 0.00012 0.00009 0.00003 -0.00031 Z9 -0.00070 0.00005 0.00001 -0.00012 0.00002 Z7 X8 Y8 Z8 X9 Z7 0.12608 X8 0.00177 0.04974 Y8 0.00003 0.00072 0.00469 Z8 -0.00055 -0.01585 0.01116 0.36036 X9 0.00019 0.00403 0.00018 0.00460 0.27363 Y9 0.00002 -0.00066 0.00215 -0.00015 0.01350 Z9 0.00005 -0.02247 -0.00109 -0.00830 0.13901 Y9 Z9 Y9 0.00208 Z9 0.00929 0.13446 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 174.07267 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 59 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00965 0.00000 0.00000 0.00000 0.00000 0.00965 Y1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 Z1 0.00431 0.00000 0.00000 0.00000 0.00000 0.00431 X2 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 Y2 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 Z2 2.81924 0.00000 0.00000 0.00000 0.00000 2.81924 X3 2.51851 0.00000 0.00000 0.00000 0.00000 2.51851 Y3 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 Z3 -1.27189 0.00000 0.00000 0.00000 0.00000 -1.27189 X4 -1.11915 0.00000 0.00000 0.00000 0.00000 -1.11915 Y4 -1.63895 0.00000 0.00000 0.00000 0.00000 -1.63895 Z4 -0.69259 0.00000 0.00000 0.00000 0.00000 -0.69259 X5 -1.12274 0.00000 0.00000 0.00000 0.00000 -1.12274 Y5 1.64090 0.00000 0.00000 0.00000 0.00000 1.64090 Z5 -0.68673 0.00000 0.00000 0.00000 0.00000 -0.68673 X6 1.75989 0.00000 0.00000 0.00000 0.00000 1.75989 Y6 -0.09742 0.00000 0.00000 -0.00001 -0.00001 -0.09743 Z6 3.90265 0.00000 0.00000 0.00000 0.00000 3.90265 X7 -1.78119 0.00000 0.00000 0.00000 0.00000 -1.78119 Y7 0.06339 0.00000 0.00000 0.00000 0.00000 0.06339 Z7 3.84954 0.00000 0.00000 0.00000 0.00000 3.84954 X8 2.63058 0.00000 0.00000 0.00000 0.00000 2.63058 Y8 -0.06063 0.00000 0.00000 0.00000 0.00000 -0.06063 Z8 -3.33120 0.00000 0.00000 0.00000 0.00000 -3.33120 X9 4.27756 0.00000 0.00000 0.00000 0.00000 4.27756 Y9 0.09726 0.00000 0.00000 0.00000 0.00000 0.09726 Z9 -0.19495 0.00000 0.00000 0.00000 0.00000 -0.19495 Item Value Threshold Pt 4 Converged? Maximum Force 0.000000 0.000225 YES RMS Force 0.000000 0.000150 YES Maximum Displacement 0.000013 0.000900 YES RMS Displacement 0.000003 0.000600 YES Predicted change in energy=-8.492160D-13 Optimization completed. -- Optimized point # 4 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0051 -DE/DX = 0.0 ! ! Y1 0.0005 -DE/DX = 0.0 ! ! Z1 0.0023 -DE/DX = 0.0 ! ! X2 0.0028 -DE/DX = -0.0001 ! ! Y2 -0.0003 -DE/DX = 0.0 ! ! Z2 1.4919 -DE/DX = -0.0001 ! ! X3 1.3327 -DE/DX = 0.0 ! ! Y3 0.0012 -DE/DX = 0.0 ! ! Z3 -0.6731 -DE/DX = 0.0 ! ! X4 -0.5922 -DE/DX = 0.0 ! ! Y4 -0.8673 -DE/DX = 0.0 ! ! Z4 -0.3665 -DE/DX = 0.0 ! ! X5 -0.5941 -DE/DX = 0.0 ! ! Y5 0.8683 -DE/DX = 0.0 ! ! Z5 -0.3634 -DE/DX = 0.0 ! ! X6 0.9313 -DE/DX = 0.0001 ! ! Y6 -0.0516 -DE/DX = -0.0001 ! ! Z6 2.0652 -DE/DX = 0.0 ! ! X7 -0.9426 -DE/DX = -0.0001 ! ! Y7 0.0335 -DE/DX = 0.0 ! ! Z7 2.0371 -DE/DX = 0.0 ! ! X8 1.392 -DE/DX = 0.0 ! ! Y8 -0.0321 -DE/DX = 0.0 ! ! Z8 -1.7628 -DE/DX = 0.0 ! ! X9 2.2636 -DE/DX = 0.0 ! ! Y9 0.0515 -DE/DX = 0.0001 ! ! Z9 -0.1032 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.00990 NET REACTION COORDINATE UP TO THIS POINT = 0.17315 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 4 Calculating another point on the path Stepping into the G*F direction IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Fri Mar 20 15:06:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004638 0.000524 0.002405 2 2 C 0 0.001909 -0.000291 1.491351 3 3 C 0 1.332676 0.001270 -0.673175 4 4 H 0 -0.591027 -0.866748 -0.367987 5 5 H 0 -0.593069 0.867834 -0.364723 6 6 H 0 0.949530 -0.058340 2.069664 7 7 H 0 -0.952930 0.037732 2.041026 8 8 H 0 1.392198 -0.035959 -1.767230 9 9 H 0 2.269615 0.057571 -0.098109 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004638 0.000524 0.002405 2 6 0 0.001909 -0.000291 1.491351 3 6 0 1.332676 0.001270 -0.673175 4 1 0 -0.591027 -0.866748 -0.367987 5 1 0 -0.593069 0.867834 -0.364723 6 1 0 0.949530 -0.058340 2.069664 7 1 0 -0.952930 0.037732 2.041026 8 1 0 1.392198 -0.035959 -1.767230 9 1 0 2.269615 0.057571 -0.098109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488949 0.000000 3 C 1.489997 2.540888 0.000000 4 H 1.115423 2.135289 2.132423 0.000000 5 H 1.115465 2.133694 2.134143 1.734586 0.000000 6 H 2.273729 1.111665 2.770111 2.994826 3.027152 7 H 2.252620 1.102409 3.548550 2.598538 2.570253 8 H 2.249058 3.542954 1.096305 2.565400 2.593290 9 H 2.267924 2.769878 1.100784 3.018357 2.987067 6 7 8 9 6 H 0.000000 7 H 1.905100 0.000000 8 H 3.862410 4.473016 0.000000 9 H 2.540728 3.867957 1.888008 0.000000 Interatomic angles: C2-C1-C3=117.0677 C2-C1-H4=109.3088 C3-C1-H4=109.0145 C2-H4-C3= 73.0787 C2-C1-H5=109.1819 C3-C1-H5=109.1459 C2-H5-C3= 73.0762 H4-C1-H5=102.0703 C2-H5-H4= 66.0741 C3-H4-H5= 66.0634 C1-C2-H6=121.2442 C3-C1-H6= 92.3987 C3-C2-H6= 89.8134 H4-C1-H6=120.2455 H4-C2-H6=131.9522 H4-C3-H6= 74.0234 H5-C1-H6=122.8229 H5-C2-H6=135.3554 H5-C3-H6= 74.9786 H5-H4-H6= 74.2845 C1-C2-H7=120.0119 C3-C1-H7=142.1119 C3-C2-H7=151.4461 H4-C1-H7= 94.9537 H4-C2-H7=101.9851 C3-H4-H7= 96.6979 H5-C1-H7= 93.2812 H5-C2-H7=100.2639 C3-H5-H7= 97.4973 H4-H5-H7= 71.2743 C1-H7-H6= 65.6864 H6-C2-H7=118.7336 C3-H6-H7= 97.0164 H4-H7-H6= 81.7961 H5-H7-H6= 83.7158 C2-C1-H8=141.9947 C1-C3-H8=120.0565 C2-C3-H8=151.4672 H4-C1-H8= 93.186 C2-H4-H8= 97.4039 H4-C3-H8=100.2522 H5-C1-H8= 94.8318 C2-H5-H8= 96.6144 H5-C3-H8=101.9475 H5-H4-H8= 71.2217 H6-C1-H8=117.2954 H6-C3-H8=174.2116 H6-H4-H8= 87.6426 H7-C1-H8=167.062 H7-H4-H8=120.0392 H7-H5-H8=120.0552 C2-C1-H9= 92.6459 C1-C3-H9=121.4527 C2-C3-H9= 90.0449 H4-C1-H9=122.5594 H4-C2-H9= 74.7007 H4-C3-H9=135.553 H5-C1-H9=120.0659 H5-C2-H9= 73.7768 H5-C3-H9=132.2036 H4-H5-H9= 74.2038 H6-C1-H9= 68.0324 C2-H6-H9= 89.8085 C3-H9-H6= 90.0665 H4-H6-H9= 65.4877 H5-H9-H6= 65.8325 H7-C1-H9=117.6605 H7-C2-H9=173.9946 H7-H5-H9= 87.8813 H7-H6-H9=120.2467 C1-H8-H9= 65.8141 C2-H9-H8= 97.2268 H8-C3-H9=118.481 H4-H8-H9= 83.8643 H5-H8-H9= 81.9744 H6-H9-H8=120.7019 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.1412428 9.4308350 7.9229434 Leave Link 202 at Fri Mar 20 15:06:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 68.9273003524 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 20 15:06:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 20 15:06:07 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 15:06:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9848 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -117.829936205699 Leave Link 401 at Fri Mar 20 15:06:09 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.802695387433 DIIS: error= 7.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802695387433 IErMin= 1 ErrMin= 7.96D-04 ErrMax= 7.96D-04 EMaxC= 1.00D-01 BMatC= 2.34D-04 BMatP= 2.34D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.90D-04 MaxDP=3.54D-03 OVMax= 3.51D-03 Cycle 2 Pass 0 IDiag 1: E= -117.802771853618 Delta-E= -0.000076466185 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.802771853618 IErMin= 2 ErrMin= 2.63D-04 ErrMax= 2.63D-04 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 2.34D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: 0.169D+00 0.831D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.168D+00 0.832D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.76D-05 MaxDP=1.73D-03 DE=-7.65D-05 OVMax= 1.51D-03 Cycle 3 Pass 0 IDiag 1: E= -117.802776142095 Delta-E= -0.000004288477 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.802776142095 IErMin= 3 ErrMin= 1.85D-04 ErrMax= 1.85D-04 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 2.72D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: 0.130D-01 0.421D+00 0.566D+00 Coeff-En: 0.000D+00 0.305D+00 0.695D+00 Coeff: 0.130D-01 0.421D+00 0.566D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=5.82D-04 DE=-4.29D-06 OVMax= 5.33D-04 Cycle 4 Pass 0 IDiag 1: E= -117.802780076849 Delta-E= -0.000003934754 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.802780076849 IErMin= 4 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 1.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-02 0.403D-01 0.985D-01 0.867D+00 Coeff: -0.585D-02 0.403D-01 0.985D-01 0.867D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=5.61D-05 DE=-3.93D-06 OVMax= 8.43D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.802806743846 Delta-E= -0.000026666997 Rises=F Damp=F DIIS: error= 7.73D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802806743846 IErMin= 1 ErrMin= 7.73D-06 ErrMax= 7.73D-06 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=5.61D-05 DE=-2.67D-05 OVMax= 4.80D-05 Cycle 6 Pass 1 IDiag 1: E= -117.802806751779 Delta-E= -0.000000007934 Rises=F Damp=F DIIS: error= 8.70D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.802806751779 IErMin= 1 ErrMin= 7.73D-06 ErrMax= 8.70D-06 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D+00 0.608D+00 Coeff: 0.392D+00 0.608D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.07D-05 DE=-7.93D-09 OVMax= 2.18D-05 Cycle 7 Pass 1 IDiag 1: E= -117.802806755688 Delta-E= -0.000000003909 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.802806755688 IErMin= 3 ErrMin= 2.75D-06 ErrMax= 2.75D-06 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-01 0.231D+00 0.807D+00 Coeff: -0.384D-01 0.231D+00 0.807D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=5.22D-06 DE=-3.91D-09 OVMax= 7.83D-06 Cycle 8 Pass 1 IDiag 1: E= -117.802806756284 Delta-E= -0.000000000596 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.802806756284 IErMin= 4 ErrMin= 2.68D-07 ErrMax= 2.68D-07 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-01 0.115D-01 0.124D+00 0.888D+00 Coeff: -0.236D-01 0.115D-01 0.124D+00 0.888D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.01D-08 MaxDP=1.32D-06 DE=-5.96D-10 OVMax= 2.26D-06 Cycle 9 Pass 1 IDiag 1: E= -117.802806756307 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.802806756307 IErMin= 5 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 9.10D-12 BMatP= 4.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02-0.248D-01-0.683D-01 0.231D+00 0.863D+00 Coeff: -0.127D-02-0.248D-01-0.683D-01 0.231D+00 0.863D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=5.28D-07 DE=-2.37D-11 OVMax= 1.23D-06 Cycle 10 Pass 1 IDiag 1: E= -117.802806756311 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 8.40D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.802806756311 IErMin= 6 ErrMin= 8.40D-08 ErrMax= 8.40D-08 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 9.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-02-0.140D-01-0.511D-01-0.137D-01 0.411D+00 0.665D+00 Coeff: 0.257D-02-0.140D-01-0.511D-01-0.137D-01 0.411D+00 0.665D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=2.65D-07 DE=-3.69D-12 OVMax= 3.08D-07 Cycle 11 Pass 1 IDiag 1: E= -117.802806756312 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.03D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.802806756312 IErMin= 7 ErrMin= 9.03D-09 ErrMax= 9.03D-09 EMaxC= 1.00D-01 BMatC= 2.48D-14 BMatP= 2.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03 0.421D-03 0.107D-02-0.923D-02-0.206D-01 0.296D-01 Coeff-Com: 0.999D+00 Coeff: 0.157D-03 0.421D-03 0.107D-02-0.923D-02-0.206D-01 0.296D-01 Coeff: 0.999D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.02D-09 MaxDP=4.08D-08 DE=-8.53D-13 OVMax= 5.77D-08 SCF Done: E(UB+HF-LYP) = -117.802806756 A.U. after 11 cycles Convg = 0.2023D-08 -V/T = 2.0090 S**2 = 0.9848 KE= 1.167558016385D+02 PE=-4.099488304811D+02 EE= 1.064629217338D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0536 Leave Link 502 at Fri Mar 20 15:06:28 2009, MaxMem= 157286400 cpu: 17.4 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 20 15:06:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 20 15:06:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 20 15:06:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 20 15:07:36 2009, MaxMem= 157286400 cpu: 63.4 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 10 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.88D-15 Conv= 1.00D-12. Inverted reduced A of dimension 175 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 15:08:33 2009, MaxMem= 157286400 cpu: 55.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 20 15:08:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 20 15:08:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Mar 20 15:09:29 2009, MaxMem= 157286400 cpu: 51.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.33209122D-01-9.19572241D-05-8.38815084D-02 Polarizability= 3.66363819D+01-1.27871799D-01 2.18922532D+01 -2.57468448D+00 1.79643650D-01 3.92270297D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570216 0.000029710 -0.000555930 2 6 0.004452697 -0.000378341 0.009107432 3 6 0.004438480 0.000169469 0.000149734 4 1 -0.000287822 -0.000393035 -0.000010965 5 1 -0.000276931 0.000363945 0.000016764 6 1 -0.010819334 0.000593285 -0.005756417 7 1 0.006397944 -0.000237383 -0.002974108 8 1 -0.000000398 0.000076179 0.002988199 9 1 -0.004474852 -0.000223829 -0.002964709 ------------------------------------------------------------------- Cartesian Forces: Max 0.010819334 RMS 0.003661253 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000570( 1) 0.000030( 10) -0.000556( 19) 2 C 0.004453( 2) -0.000378( 11) 0.009107( 20) 3 C 0.004438( 3) 0.000169( 12) 0.000150( 21) 4 H -0.000288( 4) -0.000393( 13) -0.000011( 22) 5 H -0.000277( 5) 0.000364( 14) 0.000017( 23) 6 H -0.010819( 6) 0.000593( 15) -0.005756( 24) 7 H 0.006398( 7) -0.000237( 16) -0.002974( 25) 8 H 0.000000( 8) 0.000076( 17) 0.002988( 26) 9 H -0.004475( 9) -0.000224( 18) -0.002965( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.010819334 RMS 0.003661253 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.479386D+00 2 -0.579323D-04 0.422125D+00 3 -0.669049D-02 0.386673D-04 0.488625D+00 4 -0.769333D-01 0.171140D-02 -0.605004D-03 0.587478D+00 5 0.254417D-02 -0.377983D-01 0.378470D-03 -0.268839D-01 0.518716D-01 6 0.728277D-02 0.797834D-03 -0.238378D+00 -0.748800D-02 -0.271439D-02 7 -0.201716D+00 -0.147560D-02 0.701145D-01 -0.433318D-02 -0.334641D-03 8 -0.145031D-02 -0.380973D-01 -0.205523D-02 0.731176D-03 0.171267D-02 9 0.621667D-01 -0.111609D-02 -0.112481D+00 0.336531D-01 -0.646904D-03 10 -0.993883D-01 -0.102199D+00 -0.369299D-01 0.240058D-03 -0.568913D-03 11 -0.982664D-01 -0.176834D+00 -0.599519D-01 0.158760D-02 0.304332D-02 12 -0.382245D-01 -0.638737D-01 -0.622534D-01 -0.164276D-01 -0.187205D-01 13 -0.996936D-01 0.102797D+00 -0.380242D-01 0.110064D-03 0.892118D-03 14 0.975523D-01 -0.176811D+00 0.610677D-01 -0.129805D-02 0.264055D-02 15 -0.367951D-01 0.628279D-01 -0.619705D-01 -0.174192D-01 0.191229D-01 16 0.292657D-02 0.184694D-03 0.432754D-02 -0.241571D+00 0.135295D-01 17 -0.499394D-03 0.543853D-02 -0.313780D-03 0.142527D-01 -0.113221D-01 18 -0.209248D-01 0.165827D-02 -0.742524D-02 -0.108741D+00 0.691007D-02 19 0.333126D-02 -0.226305D-03 -0.516960D-02 -0.261019D+00 0.105881D-01 20 -0.115842D-03 -0.179128D-02 0.295338D-03 0.101845D-01 -0.106162D-01 21 0.264827D-01 -0.758558D-03 -0.659908D-02 0.113076D+00 -0.427128D-02 22 0.402866D-02 0.767478D-03 0.263276D-01 -0.546444D-02 0.153028D-03 23 -0.206962D-03 -0.174374D-02 0.235447D-03 -0.793932D-04 0.893200D-03 24 -0.553302D-02 -0.140422D-03 -0.715240D-02 0.282598D-02 -0.857335D-04 25 -0.119410D-01 -0.150143D-02 -0.133505D-01 0.149315D-02 0.805379D-04 26 0.500338D-03 0.551203D-02 0.305328D-03 -0.206037D-03 -0.424802D-03 27 0.122357D-01 0.566114D-03 0.763499D-02 0.112639D-02 0.274224D-04 6 7 8 9 10 6 0.536813D+00 7 0.388666D-02 0.554361D+00 8 -0.153815D-05 0.152827D-01 0.480442D-01 9 -0.234281D-01 0.266026D-01 0.234847D-01 0.598738D+00 10 -0.347427D-02 -0.224042D-01 -0.175241D-01 -0.610962D-02 0.116354D+00 11 -0.240402D-02 -0.747242D-03 0.262521D-02 0.178918D-02 0.107984D+00 12 -0.183199D-01 0.825720D-02 0.785840D-02 0.476538D-02 0.424958D-01 13 -0.310390D-02 -0.226023D-01 0.170146D-01 -0.496560D-02 0.713912D-02 14 0.148477D-02 0.142647D-02 0.302261D-02 -0.246583D-02 0.117596D-01 15 -0.176962D-01 0.805467D-02 -0.796314D-02 0.449294D-02 0.282353D-02 16 -0.111172D+00 0.143918D-02 -0.685963D-04 0.115285D-02 -0.111034D-04 17 0.729973D-02 0.211327D-03 -0.404678D-03 0.115392D-03 -0.105297D-03 18 -0.121679D+00 -0.247821D-02 -0.569678D-04 0.215635D-02 -0.707063D-03 19 0.116607D+00 0.468468D-03 0.955625D-05 -0.107758D-03 0.324292D-03 20 -0.427895D-02 0.757174D-04 0.898787D-03 0.480555D-04 0.362540D-03 21 -0.119981D+00 -0.298706D-02 -0.175622D-03 -0.537829D-02 -0.279844D-03 22 -0.728155D-05 -0.549805D-01 -0.930832D-03 0.100872D-01 0.809938D-03 23 -0.500444D-04 -0.764200D-03 -0.920145D-02 -0.112819D-01 0.862738D-03 24 0.527479D-03 0.132635D-01 -0.116449D-01 -0.336865D+00 0.267525D-03 25 -0.253115D-02 -0.250233D+00 -0.130642D-01 -0.122479D+00 -0.306425D-02 26 -0.133392D-03 -0.136745D-01 -0.859999D-02 -0.992663D-02 -0.570902D-03 27 0.214236D-02 -0.124714D+00 -0.944573D-02 -0.132000D+00 0.191379D-02 11 12 13 14 15 11 0.199628D+00 12 0.670213D-01 0.741082D-01 13 -0.117439D-01 0.275995D-02 0.116586D+00 14 -0.268250D-01 0.720435D-02 -0.108227D+00 0.199606D+00 15 -0.722567D-02 0.432128D-02 0.423717D-01 -0.665481D-01 0.738736D-01 16 0.711331D-03 0.219323D-03 0.918650D-04 -0.925657D-03 0.271228D-03 17 -0.155200D-02 -0.480792D-03 0.177000D-03 -0.135789D-02 0.571834D-03 18 0.429817D-03 -0.313717D-02 -0.731747D-03 -0.515835D-03 -0.366198D-02 19 0.495849D-04 0.484640D-03 0.412491D-03 -0.372871D-04 0.466230D-03 20 0.621412D-03 0.696971D-03 -0.582459D-03 0.659217D-03 -0.672854D-03 21 -0.500745D-03 0.614593D-03 -0.249175D-03 0.487058D-03 0.810071D-03 22 -0.436355D-03 -0.439389D-03 0.634998D-03 0.439987D-03 -0.429980D-03 23 0.655927D-03 0.221747D-03 -0.787657D-03 0.620288D-03 -0.137264D-04 24 0.256379D-03 0.399641D-03 0.333640D-03 -0.274118D-03 0.296142D-03 25 0.861685D-03 0.874453D-03 -0.267877D-02 -0.690253D-03 0.656891D-03 26 -0.136287D-02 0.723311D-04 0.460385D-03 -0.155507D-02 -0.991036D-04 27 0.585705D-03 -0.498619D-03 0.160932D-02 -0.439919D-03 -0.465404D-03 16 17 18 19 20 16 0.248961D+00 17 -0.143573D-01 0.774026D-02 18 0.119296D+00 -0.779317D-02 0.125052D+00 19 -0.122978D-01 0.444184D-03 0.126062D-01 0.268088D+00 20 0.949169D-03 0.165732D-02 -0.714413D-03 -0.108656D-01 0.781646D-02 21 -0.134000D-01 0.565125D-03 0.837429D-02 -0.124624D+00 0.459411D-02 22 0.164861D-03 -0.377166D-04 0.349530D-03 0.265645D-03 -0.331503D-04 23 -0.292652D-04 -0.299070D-03 -0.136862D-04 0.431803D-05 0.106229D-02 24 0.297042D-04 -0.199076D-04 0.298404D-03 -0.147027D-03 0.124010D-04 25 0.296644D-03 -0.855205D-04 0.133159D-02 0.426583D-03 0.251795D-04 26 0.619474D-05 0.996188D-04 0.959215D-04 0.334239D-04 -0.308013D-03 27 -0.724634D-03 0.555727D-04 0.226947D-04 -0.116053D-03 0.193377D-04 21 22 23 24 25 21 0.122656D+00 22 0.176860D-02 0.506067D-01 23 0.352904D-04 0.797588D-03 0.606399D-02 24 -0.542799D-03 -0.155540D-01 0.120525D-01 0.351122D+00 25 0.212863D-03 0.393406D-02 0.202833D-03 0.451372D-02 0.261766D+00 26 0.246203D-04 -0.720027D-03 0.194856D-02 -0.156254D-03 0.141711D-01 27 0.462827D-04 -0.221023D-01 -0.118568D-02 -0.808302D-02 0.130772D+00 26 27 26 0.469052D-02 27 0.981718D-02 0.131201D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.479386D+00 2 -0.769333D-01 0.587478D+00 3 -0.201716D+00 -0.433318D-02 0.554361D+00 4 -0.993883D-01 0.240058D-03 -0.224042D-01 0.116354D+00 5 -0.996936D-01 0.110064D-03 -0.226023D-01 0.713912D-02 0.116586D+00 6 0.292657D-02 -0.241571D+00 0.143918D-02 -0.111034D-04 0.918650D-04 7 0.333126D-02 -0.261019D+00 0.468468D-03 0.324292D-03 0.412491D-03 8 0.402866D-02 -0.546444D-02 -0.549805D-01 0.809938D-03 0.634998D-03 9 -0.119410D-01 0.149315D-02 -0.250233D+00 -0.306425D-02 -0.267877D-02 10 -0.579323D-04 0.171140D-02 -0.147560D-02 -0.102199D+00 0.102797D+00 11 0.254417D-02 -0.268839D-01 -0.334641D-03 -0.568913D-03 0.892118D-03 12 -0.145031D-02 0.731176D-03 0.152827D-01 -0.175241D-01 0.170146D-01 13 -0.982664D-01 0.158760D-02 -0.747242D-03 0.107984D+00 -0.117439D-01 14 0.975523D-01 -0.129805D-02 0.142647D-02 0.117596D-01 -0.108227D+00 15 -0.499394D-03 0.142527D-01 0.211327D-03 -0.105297D-03 0.177000D-03 16 -0.115842D-03 0.101845D-01 0.757174D-04 0.362540D-03 -0.582459D-03 17 -0.206962D-03 -0.793932D-04 -0.764200D-03 0.862738D-03 -0.787657D-03 18 0.500338D-03 -0.206037D-03 -0.136745D-01 -0.570902D-03 0.460385D-03 19 -0.669049D-02 -0.605004D-03 0.701145D-01 -0.369299D-01 -0.380242D-01 20 0.728277D-02 -0.748800D-02 0.388666D-02 -0.347427D-02 -0.310390D-02 21 0.621667D-01 0.336531D-01 0.266026D-01 -0.610962D-02 -0.496560D-02 22 -0.382245D-01 -0.164276D-01 0.825720D-02 0.424958D-01 0.275995D-02 23 -0.367951D-01 -0.174192D-01 0.805467D-02 0.282353D-02 0.423717D-01 24 -0.209248D-01 -0.108741D+00 -0.247821D-02 -0.707063D-03 -0.731747D-03 25 0.264827D-01 0.113076D+00 -0.298706D-02 -0.279844D-03 -0.249175D-03 26 -0.553302D-02 0.282598D-02 0.132635D-01 0.267525D-03 0.333640D-03 27 0.122357D-01 0.112639D-02 -0.124714D+00 0.191379D-02 0.160932D-02 6 7 8 9 10 6 0.248961D+00 7 -0.122978D-01 0.268088D+00 8 0.164861D-03 0.265645D-03 0.506067D-01 9 0.296644D-03 0.426583D-03 0.393406D-02 0.261766D+00 10 0.184694D-03 -0.226305D-03 0.767478D-03 -0.150143D-02 0.422125D+00 11 0.135295D-01 0.105881D-01 0.153028D-03 0.805379D-04 -0.377983D-01 12 -0.685963D-04 0.955625D-05 -0.930832D-03 -0.130642D-01 -0.380973D-01 13 0.711331D-03 0.495849D-04 -0.436355D-03 0.861685D-03 -0.176834D+00 14 -0.925657D-03 -0.372871D-04 0.439987D-03 -0.690253D-03 -0.176811D+00 15 -0.143573D-01 0.444184D-03 -0.377166D-04 -0.855205D-04 0.543853D-02 16 0.949169D-03 -0.108656D-01 -0.331503D-04 0.251795D-04 -0.179128D-02 17 -0.292652D-04 0.431803D-05 0.797588D-03 0.202833D-03 -0.174374D-02 18 0.619474D-05 0.334239D-04 -0.720027D-03 0.141711D-01 0.551203D-02 19 0.432754D-02 -0.516960D-02 0.263276D-01 -0.133505D-01 0.386673D-04 20 -0.111172D+00 0.116607D+00 -0.728155D-05 -0.253115D-02 0.797834D-03 21 0.115285D-02 -0.107758D-03 0.100872D-01 -0.122479D+00 -0.111609D-02 22 0.219323D-03 0.484640D-03 -0.439389D-03 0.874453D-03 -0.638737D-01 23 0.271228D-03 0.466230D-03 -0.429980D-03 0.656891D-03 0.628279D-01 24 0.119296D+00 0.126062D-01 0.349530D-03 0.133159D-02 0.165827D-02 25 -0.134000D-01 -0.124624D+00 0.176860D-02 0.212863D-03 -0.758558D-03 26 0.297042D-04 -0.147027D-03 -0.155540D-01 0.451372D-02 -0.140422D-03 27 -0.724634D-03 -0.116053D-03 -0.221023D-01 0.130772D+00 0.566114D-03 11 12 13 14 15 11 0.518716D-01 12 0.171267D-02 0.480442D-01 13 0.304332D-02 0.262521D-02 0.199628D+00 14 0.264055D-02 0.302261D-02 -0.268250D-01 0.199606D+00 15 -0.113221D-01 -0.404678D-03 -0.155200D-02 -0.135789D-02 0.774026D-02 16 -0.106162D-01 0.898787D-03 0.621412D-03 0.659217D-03 0.165732D-02 17 0.893200D-03 -0.920145D-02 0.655927D-03 0.620288D-03 -0.299070D-03 18 -0.424802D-03 -0.859999D-02 -0.136287D-02 -0.155507D-02 0.996188D-04 19 0.378470D-03 -0.205523D-02 -0.599519D-01 0.610677D-01 -0.313780D-03 20 -0.271439D-02 -0.153815D-05 -0.240402D-02 0.148477D-02 0.729973D-02 21 -0.646904D-03 0.234847D-01 0.178918D-02 -0.246583D-02 0.115392D-03 22 -0.187205D-01 0.785840D-02 0.670213D-01 0.720435D-02 -0.480792D-03 23 0.191229D-01 -0.796314D-02 -0.722567D-02 -0.665481D-01 0.571834D-03 24 0.691007D-02 -0.569678D-04 0.429817D-03 -0.515835D-03 -0.779317D-02 25 -0.427128D-02 -0.175622D-03 -0.500745D-03 0.487058D-03 0.565125D-03 26 -0.857335D-04 -0.116449D-01 0.256379D-03 -0.274118D-03 -0.199076D-04 27 0.274224D-04 -0.944573D-02 0.585705D-03 -0.439919D-03 0.555727D-04 16 17 18 19 20 16 0.781646D-02 17 0.106229D-02 0.606399D-02 18 -0.308013D-03 0.194856D-02 0.469052D-02 19 0.295338D-03 0.235447D-03 0.305328D-03 0.488625D+00 20 -0.427895D-02 -0.500444D-04 -0.133392D-03 -0.238378D+00 0.536813D+00 21 0.480555D-04 -0.112819D-01 -0.992663D-02 -0.112481D+00 -0.234281D-01 22 0.696971D-03 0.221747D-03 0.723311D-04 -0.622534D-01 -0.183199D-01 23 -0.672854D-03 -0.137264D-04 -0.991036D-04 -0.619705D-01 -0.176962D-01 24 -0.714413D-03 -0.136862D-04 0.959215D-04 -0.742524D-02 -0.121679D+00 25 0.459411D-02 0.352904D-04 0.246203D-04 -0.659908D-02 -0.119981D+00 26 0.124010D-04 0.120525D-01 -0.156254D-03 -0.715240D-02 0.527479D-03 27 0.193377D-04 -0.118568D-02 0.981718D-02 0.763499D-02 0.214236D-02 21 22 23 24 25 21 0.598738D+00 22 0.476538D-02 0.741082D-01 23 0.449294D-02 0.432128D-02 0.738736D-01 24 0.215635D-02 -0.313717D-02 -0.366198D-02 0.125052D+00 25 -0.537829D-02 0.614593D-03 0.810071D-03 0.837429D-02 0.122656D+00 26 -0.336865D+00 0.399641D-03 0.296142D-03 0.298404D-03 -0.542799D-03 27 -0.132000D+00 -0.498619D-03 -0.465404D-03 0.226947D-04 0.462827D-04 26 27 26 0.351122D+00 27 -0.808302D-02 0.131201D+00 Leave Link 716 at Fri Mar 20 15:09:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 5 Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.47939 Y1 -0.00006 0.42212 Z1 -0.00669 0.00004 0.48862 X2 -0.07693 0.00171 -0.00061 0.58748 Y2 0.00254 -0.03780 0.00038 -0.02688 0.05187 Z2 0.00728 0.00080 -0.23838 -0.00749 -0.00271 X3 -0.20172 -0.00148 0.07011 -0.00433 -0.00033 Y3 -0.00145 -0.03810 -0.00206 0.00073 0.00171 Z3 0.06217 -0.00112 -0.11248 0.03365 -0.00065 X4 -0.09939 -0.10220 -0.03693 0.00024 -0.00057 Y4 -0.09827 -0.17683 -0.05995 0.00159 0.00304 Z4 -0.03822 -0.06387 -0.06225 -0.01643 -0.01872 X5 -0.09969 0.10280 -0.03802 0.00011 0.00089 Y5 0.09755 -0.17681 0.06107 -0.00130 0.00264 Z5 -0.03680 0.06283 -0.06197 -0.01742 0.01912 X6 0.00293 0.00018 0.00433 -0.24157 0.01353 Y6 -0.00050 0.00544 -0.00031 0.01425 -0.01132 Z6 -0.02092 0.00166 -0.00743 -0.10874 0.00691 X7 0.00333 -0.00023 -0.00517 -0.26102 0.01059 Y7 -0.00012 -0.00179 0.00030 0.01018 -0.01062 Z7 0.02648 -0.00076 -0.00660 0.11308 -0.00427 X8 0.00403 0.00077 0.02633 -0.00546 0.00015 Y8 -0.00021 -0.00174 0.00024 -0.00008 0.00089 Z8 -0.00553 -0.00014 -0.00715 0.00283 -0.00009 X9 -0.01194 -0.00150 -0.01335 0.00149 0.00008 Y9 0.00050 0.00551 0.00031 -0.00021 -0.00042 Z9 0.01224 0.00057 0.00763 0.00113 0.00003 Z2 X3 Y3 Z3 X4 Z2 0.53681 X3 0.00389 0.55436 Y3 0.00000 0.01528 0.04804 Z3 -0.02343 0.02660 0.02348 0.59874 X4 -0.00347 -0.02240 -0.01752 -0.00611 0.11635 Y4 -0.00240 -0.00075 0.00263 0.00179 0.10798 Z4 -0.01832 0.00826 0.00786 0.00477 0.04250 X5 -0.00310 -0.02260 0.01701 -0.00497 0.00714 Y5 0.00148 0.00143 0.00302 -0.00247 0.01176 Z5 -0.01770 0.00805 -0.00796 0.00449 0.00282 X6 -0.11117 0.00144 -0.00007 0.00115 -0.00001 Y6 0.00730 0.00021 -0.00040 0.00012 -0.00011 Z6 -0.12168 -0.00248 -0.00006 0.00216 -0.00071 X7 0.11661 0.00047 0.00001 -0.00011 0.00032 Y7 -0.00428 0.00008 0.00090 0.00005 0.00036 Z7 -0.11998 -0.00299 -0.00018 -0.00538 -0.00028 X8 -0.00001 -0.05498 -0.00093 0.01009 0.00081 Y8 -0.00005 -0.00076 -0.00920 -0.01128 0.00086 Z8 0.00053 0.01326 -0.01164 -0.33687 0.00027 X9 -0.00253 -0.25023 -0.01306 -0.12248 -0.00306 Y9 -0.00013 -0.01367 -0.00860 -0.00993 -0.00057 Z9 0.00214 -0.12471 -0.00945 -0.13200 0.00191 Y4 Z4 X5 Y5 Z5 Y4 0.19963 Z4 0.06702 0.07411 X5 -0.01174 0.00276 0.11659 Y5 -0.02682 0.00720 -0.10823 0.19961 Z5 -0.00723 0.00432 0.04237 -0.06655 0.07387 X6 0.00071 0.00022 0.00009 -0.00093 0.00027 Y6 -0.00155 -0.00048 0.00018 -0.00136 0.00057 Z6 0.00043 -0.00314 -0.00073 -0.00052 -0.00366 X7 0.00005 0.00048 0.00041 -0.00004 0.00047 Y7 0.00062 0.00070 -0.00058 0.00066 -0.00067 Z7 -0.00050 0.00061 -0.00025 0.00049 0.00081 X8 -0.00044 -0.00044 0.00063 0.00044 -0.00043 Y8 0.00066 0.00022 -0.00079 0.00062 -0.00001 Z8 0.00026 0.00040 0.00033 -0.00027 0.00030 X9 0.00086 0.00087 -0.00268 -0.00069 0.00066 Y9 -0.00136 0.00007 0.00046 -0.00156 -0.00010 Z9 0.00059 -0.00050 0.00161 -0.00044 -0.00047 X6 Y6 Z6 X7 Y7 X6 0.24896 Y6 -0.01436 0.00774 Z6 0.11930 -0.00779 0.12505 X7 -0.01230 0.00044 0.01261 0.26809 Y7 0.00095 0.00166 -0.00071 -0.01087 0.00782 Z7 -0.01340 0.00057 0.00837 -0.12462 0.00459 X8 0.00016 -0.00004 0.00035 0.00027 -0.00003 Y8 -0.00003 -0.00030 -0.00001 0.00000 0.00106 Z8 0.00003 -0.00002 0.00030 -0.00015 0.00001 X9 0.00030 -0.00009 0.00133 0.00043 0.00003 Y9 0.00001 0.00010 0.00010 0.00003 -0.00031 Z9 -0.00072 0.00006 0.00002 -0.00012 0.00002 Z7 X8 Y8 Z8 X9 Z7 0.12266 X8 0.00177 0.05061 Y8 0.00004 0.00080 0.00606 Z8 -0.00054 -0.01555 0.01205 0.35112 X9 0.00021 0.00393 0.00020 0.00451 0.26177 Y9 0.00002 -0.00072 0.00195 -0.00016 0.01417 Z9 0.00005 -0.02210 -0.00119 -0.00808 0.13077 Y9 Z9 Y9 0.00469 Z9 0.00982 0.13120 ANGLE THETA= 25.98519 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 121 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00876 -0.00070 0.00000 0.00216 0.00216 0.01092 Y1 0.00099 0.00000 0.00000 0.00402 0.00402 0.00501 Z1 0.00454 0.00007 0.00000 -0.00054 -0.00054 0.00401 X2 0.00361 -0.00027 0.00000 0.00159 0.00159 0.00519 Y2 -0.00055 -0.00014 0.00000 -0.07188 -0.07188 -0.07243 Z2 2.81825 0.00166 0.00000 0.00083 0.00083 2.81908 X3 2.51839 0.00117 0.00000 0.00310 0.00310 2.52149 Y3 0.00240 0.00013 0.00000 0.06809 0.06809 0.07049 Z3 -1.27212 -0.00018 0.00000 0.00282 0.00282 -1.26930 X4 -1.11688 0.00036 0.00000 0.01914 0.01914 -1.09774 Y4 -1.63792 -0.00010 0.00000 0.00987 0.00987 -1.62805 Z4 -0.69539 -0.00081 0.00000 -0.04508 -0.04508 -0.74048 X5 -1.12074 0.00029 0.00000 -0.01887 -0.01887 -1.13960 Y5 1.63997 0.00010 0.00000 0.01183 0.01183 1.65180 Z5 -0.68923 -0.00069 0.00000 0.04741 0.04741 -0.64182 X6 1.79435 -0.00102 0.00000 -0.03573 -0.03573 1.75862 Y6 -0.11025 -0.00303 0.00000 -0.09384 -0.09384 -0.20408 Z6 3.91110 -0.00334 0.00000 -0.01319 -0.01319 3.89790 X7 -1.80078 0.00083 0.00000 0.02079 0.02079 -1.77998 Y7 0.07130 0.00200 0.00000 -0.08345 -0.08345 -0.01215 Z7 3.85698 -0.00086 0.00000 -0.00605 -0.00605 3.85093 X8 2.63087 0.00008 0.00000 0.00719 0.00719 2.63806 Y8 -0.06795 -0.00200 0.00000 0.07933 0.07933 0.01137 Z8 -3.33958 0.00060 0.00000 0.01107 0.01107 -3.32851 X9 4.28895 -0.00123 0.00000 -0.01298 -0.01298 4.27597 Y9 0.10879 0.00305 0.00000 0.10800 0.10800 0.21680 Z9 -0.18540 -0.00025 0.00000 -0.00483 -0.00483 -0.19022 Item Value Threshold Pt 5 Converged? Maximum Force 0.003344 0.000225 NO RMS Force 0.001336 0.000150 NO Maximum Displacement 0.108003 0.000900 NO RMS Displacement 0.043503 0.000600 NO Predicted change in energy=-3.678356D-04 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Fri Mar 20 15:09:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.005779 0.002651 0.002120 2 2 C 0 0.002748 -0.038328 1.491793 3 3 C 0 1.334315 0.037303 -0.671684 4 4 H 0 -0.580899 -0.861526 -0.391844 5 5 H 0 -0.603053 0.874094 -0.339635 6 6 H 0 0.930624 -0.107997 2.062681 7 7 H 0 -0.941926 -0.006427 2.037826 8 8 H 0 1.396000 0.006018 -1.761369 9 9 H 0 2.262745 0.114724 -0.100663 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005779 0.002651 0.002120 2 6 0 0.002748 -0.038328 1.491793 3 6 0 1.334315 0.037303 -0.671684 4 1 0 -0.580899 -0.861526 -0.391844 5 1 0 -0.603053 0.874094 -0.339635 6 1 0 0.930624 -0.107997 2.062681 7 1 0 -0.941926 -0.006427 2.037826 8 1 0 1.396000 0.006018 -1.761369 9 1 0 2.262745 0.114724 -0.100663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490240 0.000000 3 C 1.490040 2.541539 0.000000 4 H 1.116334 2.136911 2.134068 0.000000 5 H 1.116639 2.133925 2.136321 1.736546 0.000000 6 H 2.261304 1.091660 2.767821 2.979463 3.014596 7 H 2.245512 1.091594 3.539015 2.600928 2.557825 8 H 2.245578 3.539235 1.091878 2.556631 2.602133 9 H 2.262083 2.768922 1.092723 3.020623 2.974315 6 7 8 9 6 H 0.000000 7 H 1.875467 0.000000 8 H 3.853951 4.460935 0.000000 9 H 2.550335 3.854572 1.876436 0.000000 Interatomic angles: C2-C1-C3=117.0319 C2-C1-H4=109.2942 C3-C1-H4=109.0863 C2-H4-C3= 73.0355 C2-C1-H5=109.0438 C3-C1-H5=109.2438 C2-H5-C3= 73.05 H4-C1-H5=102.0979 C2-H5-H4= 66.0983 C3-H4-H5= 66.0735 C1-C2-H6=121.519 C3-C1-H6= 92.7823 C3-C2-H6= 90.1 H4-C1-H6=119.9101 H4-C2-H6=131.9542 H4-C3-H6= 73.5876 H5-C1-H6=122.6882 H5-C2-H6=135.8409 H5-C3-H6= 74.6177 H5-H4-H6= 74.2721 C1-C2-H7=120.065 C3-C1-H7=141.8454 C3-C2-H7=151.4431 H4-C1-H7= 95.4516 H4-C2-H7=102.4637 C3-H4-H7= 96.2345 H5-C1-H7= 92.8948 H5-C2-H7= 99.8536 C3-H5-H7= 97.4567 H4-H5-H7= 71.6738 C1-H7-H6= 65.8483 H6-C2-H7=118.4143 C3-H6-H7= 97.4516 H4-H7-H6= 81.7197 H5-H7-H6= 84.185 C2-C1-H8=141.8428 C1-C3-H8=120.0663 C2-C3-H8=151.436 H4-C1-H8= 92.8301 C2-H4-H8= 97.4853 H4-C3-H8= 99.7588 H5-C1-H8= 95.5106 C2-H5-H8= 96.2107 H5-C3-H8=102.5666 H5-H4-H8= 71.749 H6-C1-H8=117.5469 H6-C3-H8=173.0558 H6-H4-H8= 87.8911 H6-H5-H8= 86.3237 H7-C1-H8=166.7132 H7-H4-H8=119.7473 H7-H5-H8=119.6555 C2-C1-H9= 92.7978 C1-C3-H9=121.5267 C2-C3-H9= 90.1389 H4-C1-H9=123.1388 H4-C2-H9= 74.7677 H4-C3-H9=136.3718 H5-C1-H9=119.4347 H5-C2-H9= 73.4104 H5-C3-H9=131.4179 H4-H5-H9= 74.6301 H6-C1-H9= 68.6395 C2-H6-H9= 89.7016 C3-H9-H6= 89.6153 H4-H6-H9= 65.6861 H5-H9-H6= 65.6176 H7-C1-H9=117.5473 H7-C2-H9=172.9382 H7-H5-H9= 87.999 H7-H6-H9=120.3677 C1-H8-H9= 65.8593 C2-H9-H8= 97.3993 H8-C3-H9=118.395 H4-H8-H9= 84.4184 H5-H8-H9= 81.4873 H6-H9-H8=120.292 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3185807 9.4319526 7.9343545 Leave Link 202 at Fri Mar 20 15:09:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0503771293 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 20 15:09:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 20 15:09:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 15:09:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9847 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -117.832740129006 Leave Link 401 at Fri Mar 20 15:09:38 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.802557691467 DIIS: error= 2.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802557691467 IErMin= 1 ErrMin= 2.50D-03 ErrMax= 2.50D-03 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 GapD= 0.161 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.85D-04 MaxDP=5.37D-03 OVMax= 8.10D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803113434807 Delta-E= -0.000555743340 Rises=F Damp=F DIIS: error= 2.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803113434807 IErMin= 2 ErrMin= 2.84D-04 ErrMax= 2.84D-04 EMaxC= 1.00D-01 BMatC= 4.48D-05 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: -0.907D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.905D-02 0.101D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.95D-05 MaxDP=2.28D-03 DE=-5.56D-04 OVMax= 2.35D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803125304495 Delta-E= -0.000011869688 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803125304495 IErMin= 3 ErrMin= 2.83D-04 ErrMax= 2.83D-04 EMaxC= 1.00D-01 BMatC= 3.81D-05 BMatP= 4.48D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: -0.399D-01 0.499D+00 0.541D+00 Coeff-En: 0.000D+00 0.129D+00 0.871D+00 Coeff: -0.397D-01 0.498D+00 0.541D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.08D-05 MaxDP=1.04D-03 DE=-1.19D-05 OVMax= 9.42D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803135926913 Delta-E= -0.000010622418 Rises=F Damp=F DIIS: error= 3.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803135926913 IErMin= 4 ErrMin= 3.63D-05 ErrMax= 3.63D-05 EMaxC= 1.00D-01 BMatC= 7.36D-07 BMatP= 3.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-02-0.255D-01 0.679D-01 0.962D+00 Coeff: -0.488D-02-0.255D-01 0.679D-01 0.962D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.64D-04 DE=-1.06D-05 OVMax= 4.15D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803136346695 Delta-E= -0.000000419782 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803136346695 IErMin= 5 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 8.14D-08 BMatP= 7.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-02-0.470D-01-0.299D-01 0.184D+00 0.890D+00 Coeff: 0.232D-02-0.470D-01-0.299D-01 0.184D+00 0.890D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=5.37D-05 DE=-4.20D-07 OVMax= 1.35D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803165509298 Delta-E= -0.000029162603 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803165509298 IErMin= 1 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 4.02D-08 BMatP= 4.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=5.37D-05 DE=-2.92D-05 OVMax= 5.32D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803165512712 Delta-E= -0.000000003414 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803165512712 IErMin= 1 ErrMin= 1.06D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 4.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D+00 0.517D+00 Coeff: 0.483D+00 0.517D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=2.62D-05 DE=-3.41D-09 OVMax= 2.72D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803165522336 Delta-E= -0.000000009624 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803165522336 IErMin= 3 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 7.79D-10 BMatP= 3.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-01 0.100D+00 0.932D+00 Coeff: -0.322D-01 0.100D+00 0.932D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=3.66D-06 DE=-9.62D-09 OVMax= 5.67D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803165522582 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803165522582 IErMin= 4 ErrMin= 2.93D-07 ErrMax= 2.93D-07 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 7.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-01 0.248D-01 0.316D+00 0.680D+00 Coeff: -0.210D-01 0.248D-01 0.316D+00 0.680D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.63D-08 MaxDP=1.05D-06 DE=-2.46D-10 OVMax= 1.45D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803165522596 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803165522596 IErMin= 5 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 7.70D-12 BMatP= 4.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02-0.148D-01-0.119D+00 0.212D+00 0.920D+00 Coeff: 0.148D-02-0.148D-01-0.119D+00 0.212D+00 0.920D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=5.33D-07 DE=-1.38D-11 OVMax= 1.03D-06 Cycle 11 Pass 1 IDiag 1: E= -117.803165522599 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.38D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803165522599 IErMin= 6 ErrMin= 2.38D-08 ErrMax= 2.38D-08 EMaxC= 1.00D-01 BMatC= 4.73D-13 BMatP= 7.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-02-0.665D-02-0.631D-01-0.118D-01 0.250D+00 0.829D+00 Coeff: 0.235D-02-0.665D-02-0.631D-01-0.118D-01 0.250D+00 0.829D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=8.00D-09 MaxDP=1.43D-07 DE=-3.61D-12 OVMax= 2.71D-07 SCF Done: E(UB+HF-LYP) = -117.803165523 A.U. after 11 cycles Convg = 0.7999D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168065782044D+02 PE=-4.102307665556D+02 EE= 1.065706456993D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0524 Leave Link 502 at Fri Mar 20 15:09:56 2009, MaxMem= 157286400 cpu: 16.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 20 15:09:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 20 15:09:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 20 15:09:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 20 15:11:04 2009, MaxMem= 157286400 cpu: 63.4 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 9 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.82D-15 Conv= 1.00D-12. Inverted reduced A of dimension 174 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 15:12:01 2009, MaxMem= 157286400 cpu: 55.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 20 15:12:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 20 15:12:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Mar 20 15:12:56 2009, MaxMem= 157286400 cpu: 51.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.29960103D-01 4.01158316D-03-7.98448600D-02 Polarizability= 3.61979786D+01 9.86309677D-02 2.19132977D+01 -2.64788192D+00-1.59706670D-01 3.88660919D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010759 0.000002288 0.000057703 2 6 -0.000355270 0.000223479 -0.000793349 3 6 -0.000158087 -0.000114654 0.000163957 4 1 0.000078086 0.000167203 0.000078295 5 1 0.000103883 -0.000187282 0.000059314 6 1 0.000596800 -0.000178304 0.000351738 7 1 -0.000203364 -0.000021326 0.000085424 8 1 -0.000015761 0.000008808 -0.000028502 9 1 -0.000035528 0.000099788 0.000025420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793349 RMS 0.000238622 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000011( 1) 0.000002( 10) 0.000058( 19) 2 C -0.000355( 2) 0.000223( 11) -0.000793( 20) 3 C -0.000158( 3) -0.000115( 12) 0.000164( 21) 4 H 0.000078( 4) 0.000167( 13) 0.000078( 22) 5 H 0.000104( 5) -0.000187( 14) 0.000059( 23) 6 H 0.000597( 6) -0.000178( 15) 0.000352( 24) 7 H -0.000203( 7) -0.000021( 16) 0.000085( 25) 8 H -0.000016( 8) 0.000009( 17) -0.000029( 26) 9 H -0.000036( 9) 0.000100( 18) 0.000025( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000793349 RMS 0.000238622 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.479368D+00 2 0.169271D-02 0.420766D+00 3 -0.751387D-02 -0.846680D-03 0.486791D+00 4 -0.779821D-01 0.155197D-02 -0.980299D-03 0.631487D+00 5 0.260250D-02 -0.386923D-01 0.533777D-02 -0.317898D-01 0.456370D-01 6 0.732231D-02 0.664371D-02 -0.236383D+00 0.212129D-02 -0.150136D-01 7 -0.201857D+00 -0.626804D-02 0.698305D-01 -0.427467D-02 -0.558253D-03 8 -0.563670D-02 -0.386245D-01 -0.535040D-03 0.107862D-03 0.175703D-02 9 0.617129D-01 0.830748D-03 -0.112668D+00 0.339258D-01 0.143014D-03 10 -0.969906D-01 -0.993825D-01 -0.382789D-01 0.202121D-03 -0.419162D-03 11 -0.958785D-01 -0.174719D+00 -0.626624D-01 0.206711D-02 0.371654D-02 12 -0.399292D-01 -0.669356D-01 -0.658045D-01 -0.161245D-01 -0.182592D-01 13 -0.101678D+00 0.103931D+00 -0.355624D-01 0.888941D-04 0.999116D-03 14 0.982548D-01 -0.176647D+00 0.569395D-01 -0.767651D-03 0.195927D-02 15 -0.340456D-01 0.583281D-01 -0.584178D-01 -0.178406D-01 0.196573D-01 16 0.346077D-02 0.358274D-05 0.475117D-02 -0.268707D+00 0.186934D-01 17 -0.117965D-03 0.566695D-02 0.108973D-03 0.190742D-01 -0.672939D-02 18 -0.211860D-01 0.195326D-02 -0.750231D-02 -0.128709D+00 0.110668D-01 19 0.361345D-02 -0.810495D-04 -0.526630D-02 -0.276895D+00 0.101296D-01 20 -0.895401D-03 -0.168476D-02 0.599869D-03 0.102775D-01 -0.811400D-02 21 0.266220D-01 -0.725499D-03 -0.674382D-02 0.123779D+00 -0.283990D-02 22 0.397712D-02 0.614096D-03 0.264768D-01 -0.548341D-02 0.148600D-03 23 -0.180457D-03 -0.166935D-02 0.808454D-03 -0.266760D-03 0.923037D-03 24 -0.545742D-02 -0.163215D-03 -0.708038D-02 0.281424D-02 -0.103310D-03 25 -0.119123D-01 -0.206216D-02 -0.134567D-01 0.156460D-02 0.194053D-03 26 0.158975D-03 0.560522D-02 0.249565D-03 -0.254476D-03 -0.457195D-03 27 0.124748D-01 0.915148D-03 0.780977D-02 0.101441D-02 0.109615D-04 6 7 8 9 10 6 0.546805D+00 7 0.374654D-02 0.564031D+00 8 0.697979D-03 0.285570D-01 0.462278D-01 9 -0.233034D-01 0.339935D-01 0.233823D-01 0.611255D+00 10 -0.356964D-02 -0.221337D-01 -0.178001D-01 -0.695454D-02 0.113804D+00 11 -0.194674D-02 -0.104810D-02 0.206427D-02 0.150612D-02 0.105117D+00 12 -0.188693D-01 0.812921D-02 0.791736D-02 0.508259D-02 0.442759D-01 13 -0.305220D-02 -0.228194D-01 0.166988D-01 -0.423154D-02 0.711682D-02 14 0.181245D-02 0.109512D-02 0.361227D-02 -0.270447D-02 0.120169D-01 15 -0.171144D-01 0.812801D-02 -0.793276D-02 0.416316D-02 0.325379D-02 16 -0.130746D+00 0.144942D-02 -0.752865D-04 0.102684D-02 -0.127186D-05 17 0.111979D-01 0.341552D-03 -0.447394D-03 0.929865D-04 -0.759401D-04 18 -0.129967D+00 -0.239035D-02 -0.168228D-03 0.226002D-02 -0.714127D-03 19 0.126579D+00 0.475131D-03 0.242304D-04 -0.194524D-03 0.291714D-03 20 -0.308708D-02 0.201679D-03 0.919459D-03 0.256562D-03 0.311234D-03 21 -0.123859D+00 -0.295046D-02 -0.138157D-03 -0.541340D-02 -0.281233D-03 22 0.570554D-04 -0.541187D-01 -0.208103D-02 0.112265D-01 0.853328D-03 23 -0.175233D-04 -0.189974D-02 -0.817480D-02 -0.101179D-01 0.895524D-03 24 0.544917D-03 0.141350D-01 -0.103696D-01 -0.345891D+00 0.260841D-03 25 -0.245829D-02 -0.260752D+00 -0.197947D-01 -0.130505D+00 -0.314246D-02 26 -0.287100D-03 -0.204212D-01 -0.733408D-02 -0.133893D-01 -0.662905D-03 27 0.214693D-02 -0.132622D+00 -0.128539D-01 -0.135485D+00 0.200788D-02 11 12 13 14 15 11 0.197329D+00 12 0.703469D-01 0.778843D-01 13 -0.113871D-01 0.236260D-02 0.118706D+00 14 -0.267209D-01 0.636416D-02 -0.109449D+00 0.199481D+00 15 -0.804755D-02 0.427534D-02 0.395514D-01 -0.617940D-01 0.701494D-01 16 0.680972D-03 0.313887D-03 0.135359D-03 -0.915751D-03 0.336525D-03 17 -0.160513D-02 -0.426757D-03 0.232308D-03 -0.137419D-02 0.572663D-03 18 0.448882D-03 -0.311680D-02 -0.724003D-03 -0.431118D-03 -0.370850D-02 19 0.218431D-04 0.488145D-03 0.439364D-03 -0.414343D-04 0.452324D-03 20 0.596671D-03 0.698582D-03 -0.619953D-03 0.689928D-03 -0.711635D-03 21 -0.518008D-03 0.588265D-03 -0.261828D-03 0.485073D-03 0.866807D-03 22 -0.421985D-03 -0.460837D-03 0.585139D-03 0.462285D-03 -0.423876D-03 23 0.670362D-03 0.264943D-03 -0.771969D-03 0.603159D-03 0.646033D-04 24 0.255869D-03 0.446394D-03 0.328271D-03 -0.263422D-03 0.254282D-03 25 0.848828D-03 0.944741D-03 -0.257361D-02 -0.654962D-03 0.587980D-03 26 -0.133128D-02 0.295332D-04 0.366783D-03 -0.160342D-02 -0.136753D-03 27 0.616911D-03 -0.486335D-03 0.158975D-02 -0.408159D-03 -0.468360D-03 16 17 18 19 20 16 0.276237D+00 17 -0.196330D-01 0.252644D-02 18 0.138825D+00 -0.120852D-01 0.132984D+00 19 -0.129782D-01 0.362590D-03 0.132507D-01 0.284371D+00 20 0.125695D-02 0.216713D-02 -0.905876D-03 -0.104680D-01 0.467465D-02 21 -0.138274D-01 0.514131D-03 0.873147D-02 -0.135039D+00 0.307775D-02 22 0.150468D-03 -0.461025D-04 0.325640D-03 0.273272D-03 -0.107392D-03 23 -0.291470D-04 -0.310559D-03 -0.262603D-04 -0.787690D-05 0.105996D-02 24 0.136392D-04 -0.370517D-04 0.306379D-03 -0.151763D-03 0.569551D-04 25 0.253183D-03 -0.137708D-03 0.132153D-02 0.409838D-03 0.433698D-04 26 0.182468D-04 0.106131D-03 0.147665D-03 0.601485D-04 -0.309045D-03 27 -0.694543D-03 0.623710D-04 0.124804D-04 -0.117769D-03 0.148724D-04 21 22 23 24 25 21 0.126325D+00 22 0.176571D-02 0.496979D-01 23 0.117497D-03 0.203098D-02 0.475500D-02 24 -0.542237D-03 -0.165540D-01 0.106362D-01 0.360282D+00 25 0.194013D-03 0.406487D-02 0.229448D-03 0.461116D-02 0.272088D+00 26 0.271180D-04 -0.599444D-03 0.214319D-02 -0.124896D-04 0.213339D-01 27 0.475971D-04 -0.224130D-01 -0.173003D-02 -0.832035D-02 0.138760D+00 26 27 26 0.318048D-02 27 0.133718D-01 0.134743D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.479368D+00 2 -0.779821D-01 0.631487D+00 3 -0.201857D+00 -0.427467D-02 0.564031D+00 4 -0.969906D-01 0.202121D-03 -0.221337D-01 0.113804D+00 5 -0.101678D+00 0.888941D-04 -0.228194D-01 0.711682D-02 0.118706D+00 6 0.346077D-02 -0.268707D+00 0.144942D-02 -0.127186D-05 0.135359D-03 7 0.361345D-02 -0.276895D+00 0.475131D-03 0.291714D-03 0.439364D-03 8 0.397712D-02 -0.548341D-02 -0.541187D-01 0.853328D-03 0.585139D-03 9 -0.119123D-01 0.156460D-02 -0.260752D+00 -0.314246D-02 -0.257361D-02 10 0.169271D-02 0.155197D-02 -0.626804D-02 -0.993825D-01 0.103931D+00 11 0.260250D-02 -0.317898D-01 -0.558253D-03 -0.419162D-03 0.999116D-03 12 -0.563670D-02 0.107862D-03 0.285570D-01 -0.178001D-01 0.166988D-01 13 -0.958785D-01 0.206711D-02 -0.104810D-02 0.105117D+00 -0.113871D-01 14 0.982548D-01 -0.767651D-03 0.109512D-02 0.120169D-01 -0.109449D+00 15 -0.117965D-03 0.190742D-01 0.341552D-03 -0.759401D-04 0.232308D-03 16 -0.895401D-03 0.102775D-01 0.201679D-03 0.311234D-03 -0.619953D-03 17 -0.180457D-03 -0.266760D-03 -0.189974D-02 0.895524D-03 -0.771969D-03 18 0.158975D-03 -0.254476D-03 -0.204212D-01 -0.662905D-03 0.366783D-03 19 -0.751387D-02 -0.980299D-03 0.698305D-01 -0.382789D-01 -0.355624D-01 20 0.732231D-02 0.212129D-02 0.374654D-02 -0.356964D-02 -0.305220D-02 21 0.617129D-01 0.339258D-01 0.339935D-01 -0.695454D-02 -0.423154D-02 22 -0.399292D-01 -0.161245D-01 0.812921D-02 0.442759D-01 0.236260D-02 23 -0.340456D-01 -0.178406D-01 0.812801D-02 0.325379D-02 0.395514D-01 24 -0.211860D-01 -0.128709D+00 -0.239035D-02 -0.714127D-03 -0.724003D-03 25 0.266220D-01 0.123779D+00 -0.295046D-02 -0.281233D-03 -0.261828D-03 26 -0.545742D-02 0.281424D-02 0.141350D-01 0.260841D-03 0.328271D-03 27 0.124748D-01 0.101441D-02 -0.132622D+00 0.200788D-02 0.158975D-02 6 7 8 9 10 6 0.276237D+00 7 -0.129782D-01 0.284371D+00 8 0.150468D-03 0.273272D-03 0.496979D-01 9 0.253183D-03 0.409838D-03 0.406487D-02 0.272088D+00 10 0.358274D-05 -0.810495D-04 0.614096D-03 -0.206216D-02 0.420766D+00 11 0.186934D-01 0.101296D-01 0.148600D-03 0.194053D-03 -0.386923D-01 12 -0.752865D-04 0.242304D-04 -0.208103D-02 -0.197947D-01 -0.386245D-01 13 0.680972D-03 0.218431D-04 -0.421985D-03 0.848828D-03 -0.174719D+00 14 -0.915751D-03 -0.414343D-04 0.462285D-03 -0.654962D-03 -0.176647D+00 15 -0.196330D-01 0.362590D-03 -0.461025D-04 -0.137708D-03 0.566695D-02 16 0.125695D-02 -0.104680D-01 -0.107392D-03 0.433698D-04 -0.168476D-02 17 -0.291470D-04 -0.787690D-05 0.203098D-02 0.229448D-03 -0.166935D-02 18 0.182468D-04 0.601485D-04 -0.599444D-03 0.213339D-01 0.560522D-02 19 0.475117D-02 -0.526630D-02 0.264768D-01 -0.134567D-01 -0.846680D-03 20 -0.130746D+00 0.126579D+00 0.570554D-04 -0.245829D-02 0.664371D-02 21 0.102684D-02 -0.194524D-03 0.112265D-01 -0.130505D+00 0.830748D-03 22 0.313887D-03 0.488145D-03 -0.460837D-03 0.944741D-03 -0.669356D-01 23 0.336525D-03 0.452324D-03 -0.423876D-03 0.587980D-03 0.583281D-01 24 0.138825D+00 0.132507D-01 0.325640D-03 0.132153D-02 0.195326D-02 25 -0.138274D-01 -0.135039D+00 0.176571D-02 0.194013D-03 -0.725499D-03 26 0.136392D-04 -0.151763D-03 -0.165540D-01 0.461116D-02 -0.163215D-03 27 -0.694543D-03 -0.117769D-03 -0.224130D-01 0.138760D+00 0.915148D-03 11 12 13 14 15 11 0.456370D-01 12 0.175703D-02 0.462278D-01 13 0.371654D-02 0.206427D-02 0.197329D+00 14 0.195927D-02 0.361227D-02 -0.267209D-01 0.199481D+00 15 -0.672939D-02 -0.447394D-03 -0.160513D-02 -0.137419D-02 0.252644D-02 16 -0.811400D-02 0.919459D-03 0.596671D-03 0.689928D-03 0.216713D-02 17 0.923037D-03 -0.817480D-02 0.670362D-03 0.603159D-03 -0.310559D-03 18 -0.457195D-03 -0.733408D-02 -0.133128D-02 -0.160342D-02 0.106131D-03 19 0.533777D-02 -0.535040D-03 -0.626624D-01 0.569395D-01 0.108973D-03 20 -0.150136D-01 0.697979D-03 -0.194674D-02 0.181245D-02 0.111979D-01 21 0.143014D-03 0.233823D-01 0.150612D-02 -0.270447D-02 0.929865D-04 22 -0.182592D-01 0.791736D-02 0.703469D-01 0.636416D-02 -0.426757D-03 23 0.196573D-01 -0.793276D-02 -0.804755D-02 -0.617940D-01 0.572663D-03 24 0.110668D-01 -0.168228D-03 0.448882D-03 -0.431118D-03 -0.120852D-01 25 -0.283990D-02 -0.138157D-03 -0.518008D-03 0.485073D-03 0.514131D-03 26 -0.103310D-03 -0.103696D-01 0.255869D-03 -0.263422D-03 -0.370517D-04 27 0.109615D-04 -0.128539D-01 0.616911D-03 -0.408159D-03 0.623710D-04 16 17 18 19 20 16 0.467465D-02 17 0.105996D-02 0.475500D-02 18 -0.309045D-03 0.214319D-02 0.318048D-02 19 0.599869D-03 0.808454D-03 0.249565D-03 0.486791D+00 20 -0.308708D-02 -0.175233D-04 -0.287100D-03 -0.236383D+00 0.546805D+00 21 0.256562D-03 -0.101179D-01 -0.133893D-01 -0.112668D+00 -0.233034D-01 22 0.698582D-03 0.264943D-03 0.295332D-04 -0.658045D-01 -0.188693D-01 23 -0.711635D-03 0.646033D-04 -0.136753D-03 -0.584178D-01 -0.171144D-01 24 -0.905876D-03 -0.262603D-04 0.147665D-03 -0.750231D-02 -0.129967D+00 25 0.307775D-02 0.117497D-03 0.271180D-04 -0.674382D-02 -0.123859D+00 26 0.569551D-04 0.106362D-01 -0.124896D-04 -0.708038D-02 0.544917D-03 27 0.148724D-04 -0.173003D-02 0.133718D-01 0.780977D-02 0.214693D-02 21 22 23 24 25 21 0.611255D+00 22 0.508259D-02 0.778843D-01 23 0.416316D-02 0.427534D-02 0.701494D-01 24 0.226002D-02 -0.311680D-02 -0.370850D-02 0.132984D+00 25 -0.541340D-02 0.588265D-03 0.866807D-03 0.873147D-02 0.126325D+00 26 -0.345891D+00 0.446394D-03 0.254282D-03 0.306379D-03 -0.542237D-03 27 -0.135485D+00 -0.486335D-03 -0.468360D-03 0.124804D-04 0.475971D-04 26 27 26 0.360282D+00 27 -0.832035D-02 0.134743D+00 Leave Link 716 at Fri Mar 20 15:12:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 5 Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.47937 Y1 0.00169 0.42077 Z1 -0.00751 -0.00085 0.48679 X2 -0.07798 0.00155 -0.00098 0.63149 Y2 0.00260 -0.03869 0.00534 -0.03179 0.04564 Z2 0.00732 0.00664 -0.23638 0.00212 -0.01501 X3 -0.20186 -0.00627 0.06983 -0.00427 -0.00056 Y3 -0.00564 -0.03862 -0.00054 0.00011 0.00176 Z3 0.06171 0.00083 -0.11267 0.03393 0.00014 X4 -0.09699 -0.09938 -0.03828 0.00020 -0.00042 Y4 -0.09588 -0.17472 -0.06266 0.00207 0.00372 Z4 -0.03993 -0.06694 -0.06580 -0.01612 -0.01826 X5 -0.10168 0.10393 -0.03556 0.00009 0.00100 Y5 0.09825 -0.17665 0.05694 -0.00077 0.00196 Z5 -0.03405 0.05833 -0.05842 -0.01784 0.01966 X6 0.00346 0.00000 0.00475 -0.26871 0.01869 Y6 -0.00012 0.00567 0.00011 0.01907 -0.00673 Z6 -0.02119 0.00195 -0.00750 -0.12871 0.01107 X7 0.00361 -0.00008 -0.00527 -0.27690 0.01013 Y7 -0.00090 -0.00168 0.00060 0.01028 -0.00811 Z7 0.02662 -0.00073 -0.00674 0.12378 -0.00284 X8 0.00398 0.00061 0.02648 -0.00548 0.00015 Y8 -0.00018 -0.00167 0.00081 -0.00027 0.00092 Z8 -0.00546 -0.00016 -0.00708 0.00281 -0.00010 X9 -0.01191 -0.00206 -0.01346 0.00156 0.00019 Y9 0.00016 0.00561 0.00025 -0.00025 -0.00046 Z9 0.01247 0.00092 0.00781 0.00101 0.00001 Z2 X3 Y3 Z3 X4 Z2 0.54680 X3 0.00375 0.56403 Y3 0.00070 0.02856 0.04623 Z3 -0.02330 0.03399 0.02338 0.61125 X4 -0.00357 -0.02213 -0.01780 -0.00695 0.11380 Y4 -0.00195 -0.00105 0.00206 0.00151 0.10512 Z4 -0.01887 0.00813 0.00792 0.00508 0.04428 X5 -0.00305 -0.02282 0.01670 -0.00423 0.00712 Y5 0.00181 0.00110 0.00361 -0.00270 0.01202 Z5 -0.01711 0.00813 -0.00793 0.00416 0.00325 X6 -0.13075 0.00145 -0.00008 0.00103 0.00000 Y6 0.01120 0.00034 -0.00045 0.00009 -0.00008 Z6 -0.12997 -0.00239 -0.00017 0.00226 -0.00071 X7 0.12658 0.00048 0.00002 -0.00019 0.00029 Y7 -0.00309 0.00020 0.00092 0.00026 0.00031 Z7 -0.12386 -0.00295 -0.00014 -0.00541 -0.00028 X8 0.00006 -0.05412 -0.00208 0.01123 0.00085 Y8 -0.00002 -0.00190 -0.00817 -0.01012 0.00090 Z8 0.00054 0.01414 -0.01037 -0.34589 0.00026 X9 -0.00246 -0.26075 -0.01979 -0.13050 -0.00314 Y9 -0.00029 -0.02042 -0.00733 -0.01339 -0.00066 Z9 0.00215 -0.13262 -0.01285 -0.13548 0.00201 Y4 Z4 X5 Y5 Z5 Y4 0.19733 Z4 0.07035 0.07788 X5 -0.01139 0.00236 0.11871 Y5 -0.02672 0.00636 -0.10945 0.19948 Z5 -0.00805 0.00428 0.03955 -0.06179 0.07015 X6 0.00068 0.00031 0.00014 -0.00092 0.00034 Y6 -0.00161 -0.00043 0.00023 -0.00137 0.00057 Z6 0.00045 -0.00312 -0.00072 -0.00043 -0.00371 X7 0.00002 0.00049 0.00044 -0.00004 0.00045 Y7 0.00060 0.00070 -0.00062 0.00069 -0.00071 Z7 -0.00052 0.00059 -0.00026 0.00049 0.00087 X8 -0.00042 -0.00046 0.00059 0.00046 -0.00042 Y8 0.00067 0.00026 -0.00077 0.00060 0.00006 Z8 0.00026 0.00045 0.00033 -0.00026 0.00025 X9 0.00085 0.00094 -0.00257 -0.00065 0.00059 Y9 -0.00133 0.00003 0.00037 -0.00160 -0.00014 Z9 0.00062 -0.00049 0.00159 -0.00041 -0.00047 X6 Y6 Z6 X7 Y7 X6 0.27624 Y6 -0.01963 0.00253 Z6 0.13883 -0.01209 0.13298 X7 -0.01298 0.00036 0.01325 0.28437 Y7 0.00126 0.00217 -0.00091 -0.01047 0.00467 Z7 -0.01383 0.00051 0.00873 -0.13504 0.00308 X8 0.00015 -0.00005 0.00033 0.00027 -0.00011 Y8 -0.00003 -0.00031 -0.00003 -0.00001 0.00106 Z8 0.00001 -0.00004 0.00031 -0.00015 0.00006 X9 0.00025 -0.00014 0.00132 0.00041 0.00004 Y9 0.00002 0.00011 0.00015 0.00006 -0.00031 Z9 -0.00069 0.00006 0.00001 -0.00012 0.00001 Z7 X8 Y8 Z8 X9 Z7 0.12632 X8 0.00177 0.04970 Y8 0.00012 0.00203 0.00475 Z8 -0.00054 -0.01655 0.01064 0.36028 X9 0.00019 0.00406 0.00023 0.00461 0.27209 Y9 0.00003 -0.00060 0.00214 -0.00001 0.02133 Z9 0.00005 -0.02241 -0.00173 -0.00832 0.13876 Y9 Z9 Y9 0.00318 Z9 0.01337 0.13474 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 91.16109 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.01092 0.00000 -0.00163 0.00019 -0.00143 0.00949 Y1 0.00501 0.00000 -0.00377 -0.00025 -0.00402 0.00099 Z1 0.00401 0.00002 0.00040 -0.00013 0.00027 0.00428 X2 0.00519 -0.00010 -0.00078 0.00053 -0.00025 0.00494 Y2 -0.07243 0.00005 0.06740 0.00534 0.07274 0.00031 Z2 2.81908 -0.00023 -0.00034 0.00005 -0.00029 2.81879 X3 2.52149 -0.00004 -0.00285 -0.00006 -0.00291 2.51858 Y3 0.07049 -0.00002 -0.06388 -0.00478 -0.06865 0.00184 Z3 -1.26930 0.00005 -0.00254 0.00032 -0.00222 -1.27152 X4 -1.09774 0.00008 -0.01896 -0.00193 -0.02089 -1.11863 Y4 -1.62805 0.00017 -0.00971 -0.00106 -0.01078 -1.63882 Z4 -0.74048 0.00007 0.04352 0.00410 0.04762 -0.69286 X5 -1.13960 0.00010 0.01680 0.00049 0.01729 -1.12232 Y5 1.65180 -0.00019 -0.01067 -0.00081 -0.01149 1.64031 Z5 -0.64182 0.00006 -0.04334 -0.00244 -0.04577 -0.68759 X6 1.75862 0.00059 0.01811 -0.01220 0.00591 1.76453 Y6 -0.20408 -0.00018 0.09369 -0.00688 0.08681 -0.11728 Z6 3.89790 0.00035 0.00860 -0.00350 0.00511 3.90301 X7 -1.77998 -0.00020 -0.01075 0.00713 -0.00362 -1.78361 Y7 -0.01215 -0.00003 0.07471 0.00691 0.08161 0.06947 Z7 3.85093 0.00008 0.00235 -0.00271 -0.00036 3.85057 X8 2.63806 -0.00002 -0.00687 0.00005 -0.00682 2.63124 Y8 0.01137 0.00001 -0.07110 -0.00743 -0.07853 -0.06716 Z8 -3.32851 -0.00003 -0.00664 0.00352 -0.00312 -3.33163 X9 4.27597 -0.00004 0.00709 -0.00526 0.00182 4.27779 Y9 0.21680 0.00011 -0.10641 0.00339 -0.10302 0.11378 Z9 -0.19022 0.00003 0.00026 -0.00341 -0.00315 -0.19337 Item Value Threshold Pt 5 Converged? Maximum Force 0.000593 0.000225 NO RMS Force 0.000164 0.000150 NO Maximum Displacement 0.103018 0.000900 NO RMS Displacement 0.041501 0.000600 NO Predicted change in energy=-1.689200D-05 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Fri Mar 20 15:12:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.005021 0.000525 0.002263 2 2 C 0 0.002615 0.000165 1.491638 3 3 C 0 1.332774 0.000973 -0.672861 4 4 H 0 -0.591954 -0.867228 -0.366643 5 5 H 0 -0.593904 0.868014 -0.363855 6 6 H 0 0.933752 -0.062061 2.065384 7 7 H 0 -0.943844 0.036762 2.037633 8 8 H 0 1.392391 -0.035539 -1.763022 9 9 H 0 2.263709 0.060210 -0.102327 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005021 0.000525 0.002263 2 6 0 0.002615 0.000165 1.491638 3 6 0 1.332774 0.000973 -0.672861 4 1 0 -0.591954 -0.867228 -0.366643 5 1 0 -0.593904 0.868014 -0.363855 6 1 0 0.933752 -0.062061 2.065384 7 1 0 -0.943844 0.036762 2.037633 8 1 0 1.392391 -0.035539 -1.763022 9 1 0 2.263709 0.060210 -0.102327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489376 0.000000 3 C 1.489537 2.540547 0.000000 4 H 1.116005 2.135203 2.133570 0.000000 5 H 1.115926 2.133506 2.135260 1.735245 0.000000 6 H 2.263388 1.095478 2.767883 2.981749 3.016616 7 H 2.245971 1.093267 3.539921 2.592598 2.565264 8 H 2.245512 3.539147 1.092400 2.564995 2.592189 9 H 2.261896 2.767106 1.093461 3.014103 2.981091 6 7 8 9 6 H 0.000000 7 H 1.880399 0.000000 8 H 3.855872 4.461860 0.000000 9 H 2.546116 3.855953 1.877837 0.000000 Interatomic angles: C2-C1-C3=117.0446 C2-C1-H4=109.2389 C3-C1-H4=109.1008 C2-H4-C3= 73.0462 C2-C1-H5=109.1114 C3-C1-H5=109.2371 C2-H5-C3= 73.0463 H4-C1-H5=102.0579 C2-H5-H4= 66.0658 C3-H4-H5= 66.0664 C1-C2-H6=121.4921 C3-C1-H6= 92.7162 C3-C2-H6= 90.0692 H4-C1-H6=119.954 H4-C2-H6=132.0228 H4-C3-H6= 73.6619 H5-C1-H6=122.7365 H5-C2-H6=135.7457 H5-C3-H6= 74.6926 H5-H4-H6= 74.2901 C1-C2-H7=120.0533 C3-C1-H7=141.9364 C3-C2-H7=151.4915 H4-C1-H7= 94.9403 H4-C2-H7=101.9569 C3-H4-H7= 96.526 H5-C1-H7= 93.327 H5-C2-H7=100.2923 C3-H5-H7= 97.2954 H4-H5-H7= 71.1929 C1-H7-H6= 65.838 H6-C2-H7=118.4362 C3-H6-H7= 97.3627 H4-H7-H6= 81.9426 H5-H7-H6= 83.9518 C2-C1-H8=141.9183 C1-C3-H8=120.0629 C2-C3-H8=151.4976 H4-C1-H8= 93.3332 C2-H4-H8= 97.276 H4-C3-H8=100.3034 H5-C1-H8= 94.943 C2-H5-H8= 96.5111 H5-C3-H8=101.9603 H5-H4-H8= 71.1858 H6-C1-H8=117.5563 H6-C3-H8=173.9176 H6-H4-H8= 87.7434 H7-C1-H8=166.8316 H7-H4-H8=119.7884 H7-H5-H8=119.7939 C2-C1-H9= 92.7432 C1-C3-H9=121.4949 C2-C3-H9= 90.0705 H4-C1-H9=122.6424 H4-C2-H9= 74.6344 H4-C3-H9=135.6587 H5-C1-H9=120.0174 H5-C2-H9= 73.66 H5-C3-H9=132.1207 H4-H5-H9= 74.2219 H6-C1-H9= 68.4775 C2-H6-H9= 89.7339 C3-H9-H6= 89.8231 H4-H6-H9= 65.5327 H5-H9-H6= 65.606 H7-C1-H9=117.6037 H7-C2-H9=173.9131 H7-H4-H9= 86.5591 H7-H5-H9= 87.7551 H7-H6-H9=120.4297 C1-H8-H9= 65.8345 C2-H9-H8= 97.4218 H8-C3-H9=118.4276 H4-H8-H9= 83.918 H5-H8-H9= 81.9768 H6-H9-H8=120.5382 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3190603 9.4388758 7.9367235 Leave Link 202 at Fri Mar 20 15:13:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0507644715 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 20 15:13:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 20 15:13:03 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 15:13:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9847 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -117.832480054703 Leave Link 401 at Fri Mar 20 15:13:06 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.802636648365 DIIS: error= 2.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802636648365 IErMin= 1 ErrMin= 2.47D-03 ErrMax= 2.47D-03 EMaxC= 1.00D-01 BMatC= 8.67D-04 BMatP= 8.67D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 GapD= 0.160 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.31D-04 MaxDP=5.45D-03 OVMax= 7.90D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803110571582 Delta-E= -0.000473923217 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803110571582 IErMin= 2 ErrMin= 2.24D-04 ErrMax= 2.24D-04 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 8.67D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: -0.927D-01 0.109D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.925D-01 0.109D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.19D-05 MaxDP=1.31D-03 DE=-4.74D-04 OVMax= 2.10D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803122546223 Delta-E= -0.000011974641 Rises=F Damp=F DIIS: error= 7.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803122546223 IErMin= 3 ErrMin= 7.83D-05 ErrMax= 7.83D-05 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 1.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-01 0.321D+00 0.713D+00 Coeff: -0.338D-01 0.321D+00 0.713D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=2.98D-04 DE=-1.20D-05 OVMax= 4.60D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803123514931 Delta-E= -0.000000968708 Rises=F Damp=F DIIS: error= 4.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803123514931 IErMin= 4 ErrMin= 4.71D-05 ErrMax= 4.71D-05 EMaxC= 1.00D-01 BMatC= 8.63D-07 BMatP= 3.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-01-0.171D+00 0.303D+00 0.856D+00 Coeff: 0.117D-01-0.171D+00 0.303D+00 0.856D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.87D-06 MaxDP=1.37D-04 DE=-9.69D-07 OVMax= 3.41D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803154163938 Delta-E= -0.000030649007 Rises=F Damp=F DIIS: error= 8.40D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803154163938 IErMin= 1 ErrMin= 8.40D-06 ErrMax= 8.40D-06 EMaxC= 1.00D-01 BMatC= 3.69D-08 BMatP= 3.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.87D-06 MaxDP=1.37D-04 DE=-3.06D-05 OVMax= 6.07D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803154174698 Delta-E= -0.000000010760 Rises=F Damp=F DIIS: error= 9.21D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803154174698 IErMin= 1 ErrMin= 8.40D-06 ErrMax= 9.21D-06 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 3.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D+00 0.634D+00 Coeff: 0.366D+00 0.634D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.87D-05 DE=-1.08D-08 OVMax= 2.39D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803154178672 Delta-E= -0.000000003974 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803154178672 IErMin= 3 ErrMin= 3.35D-06 ErrMax= 3.35D-06 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03 0.257D+00 0.743D+00 Coeff: 0.240D-03 0.257D+00 0.743D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=6.22D-06 DE=-3.97D-09 OVMax= 1.03D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803154179379 Delta-E= -0.000000000707 Rises=F Damp=F DIIS: error= 5.11D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803154179379 IErMin= 4 ErrMin= 5.11D-07 ErrMax= 5.11D-07 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 2.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-01 0.101D-01 0.199D+00 0.826D+00 Coeff: -0.347D-01 0.101D-01 0.199D+00 0.826D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=1.89D-06 DE=-7.07D-10 OVMax= 4.50D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803154179436 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803154179436 IErMin= 5 ErrMin= 1.91D-07 ErrMax= 1.91D-07 EMaxC= 1.00D-01 BMatC= 8.28D-12 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02-0.222D-01-0.518D-01 0.742D-01 0.100D+01 Coeff: -0.311D-02-0.222D-01-0.518D-01 0.742D-01 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=8.69D-07 DE=-5.75D-11 OVMax= 1.97D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803154179441 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.07D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803154179441 IErMin= 6 ErrMin= 6.07D-08 ErrMax= 6.07D-08 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 8.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.950D-02-0.385D-01-0.502D-01 0.376D+00 0.721D+00 Coeff: 0.200D-02-0.950D-02-0.385D-01-0.502D-01 0.376D+00 0.721D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=2.44D-07 DE=-4.72D-12 OVMax= 3.59D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803154179442 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803154179442 IErMin= 7 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 1.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.970D-03-0.285D-02-0.131D-01-0.239D-01 0.107D+00 0.299D+00 Coeff-Com: 0.633D+00 Coeff: 0.970D-03-0.285D-02-0.131D-01-0.239D-01 0.107D+00 0.299D+00 Coeff: 0.633D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=6.40D-08 DE=-6.54D-13 OVMax= 6.57D-08 SCF Done: E(UB+HF-LYP) = -117.803154179 A.U. after 11 cycles Convg = 0.2717D-08 -V/T = 2.0086 S**2 = 0.9847 KE= 1.168014192491D+02 PE=-4.102279715160D+02 EE= 1.065726336159D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0526 Leave Link 502 at Fri Mar 20 15:13:24 2009, MaxMem= 157286400 cpu: 17.5 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 20 15:13:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 20 15:13:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 20 15:13:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 20 15:14:33 2009, MaxMem= 157286400 cpu: 63.3 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 9 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.23D-15 Conv= 1.00D-12. Inverted reduced A of dimension 174 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 15:15:30 2009, MaxMem= 157286400 cpu: 55.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 20 15:15:31 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 20 15:15:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Mar 20 15:16:25 2009, MaxMem= 157286400 cpu: 51.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30978747D-01-7.29781011D-04-8.07843419D-02 Polarizability= 3.62591883D+01-1.20626867D-01 2.18846161D+01 -2.61959747D+00 1.78270678D-01 3.89137665D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057011 -0.000003100 -0.000101658 2 6 0.000802410 -0.000150825 0.001450535 3 6 0.000494834 0.000068200 -0.000027756 4 1 -0.000061110 -0.000108939 -0.000031987 5 1 -0.000083894 0.000121972 -0.000028978 6 1 -0.001644673 0.000072314 -0.000902192 7 1 0.000844222 0.000031123 -0.000391249 8 1 0.000008812 -0.000042370 0.000339852 9 1 -0.000417612 0.000011623 -0.000306568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644673 RMS 0.000539228 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000057( 1) -0.000003( 10) -0.000102( 19) 2 C 0.000802( 2) -0.000151( 11) 0.001451( 20) 3 C 0.000495( 3) 0.000068( 12) -0.000028( 21) 4 H -0.000061( 4) -0.000109( 13) -0.000032( 22) 5 H -0.000084( 5) 0.000122( 14) -0.000029( 23) 6 H -0.001645( 6) 0.000072( 15) -0.000902( 24) 7 H 0.000844( 7) 0.000031( 16) -0.000391( 25) 8 H 0.000009( 8) -0.000042( 17) 0.000340( 26) 9 H -0.000418( 9) 0.000012( 18) -0.000307( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.001644673 RMS 0.000539228 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480289D+00 2 -0.159202D-03 0.421125D+00 3 -0.759527D-02 -0.159127D-03 0.488367D+00 4 -0.777281D-01 0.181066D-02 -0.927948D-03 0.623240D+00 5 0.266700D-02 -0.383106D-01 0.500215D-03 -0.303250D-01 0.464940D-01 6 0.725912D-02 0.706001D-03 -0.237865D+00 0.280797D-03 -0.436541D-02 7 -0.202399D+00 -0.144258D-02 0.703295D-01 -0.429265D-02 -0.343017D-03 8 -0.154561D-02 -0.383906D-01 -0.207512D-02 0.762299D-03 0.174748D-02 9 0.621945D-01 -0.118229D-02 -0.112922D+00 0.339043D-01 -0.679663D-03 10 -0.993872D-01 -0.101833D+00 -0.365304D-01 0.213339D-03 -0.564934D-03 11 -0.979596D-01 -0.176165D+00 -0.594180D-01 0.159458D-02 0.303599D-02 12 -0.379082D-01 -0.633479D-01 -0.620579D-01 -0.164801D-01 -0.188101D-01 13 -0.997306D-01 0.102505D+00 -0.377730D-01 0.794563D-04 0.891385D-03 14 0.972861D-01 -0.176205D+00 0.607524D-01 -0.130000D-02 0.264396D-02 15 -0.365104D-01 0.624237D-01 -0.618837D-01 -0.175413D-01 0.191956D-01 16 0.335441D-02 0.195252D-03 0.465589D-02 -0.263103D+00 0.163298D-01 17 -0.555851D-03 0.567806D-02 -0.392111D-03 0.172763D-01 -0.752071D-02 18 -0.211213D-01 0.182681D-02 -0.753797D-02 -0.124996D+00 0.865286D-02 19 0.356709D-02 -0.243866D-03 -0.525838D-02 -0.274475D+00 0.111071D-01 20 -0.946674D-04 -0.171722D-02 0.264562D-03 0.104752D-01 -0.855555D-02 21 0.266656D-01 -0.742490D-03 -0.673703D-02 0.121887D+00 -0.443816D-02 22 0.402645D-02 0.768271D-03 0.264864D-01 -0.549136D-02 0.151759D-03 23 -0.196418D-03 -0.169576D-02 0.218280D-03 -0.754618D-04 0.924553D-03 24 -0.548982D-02 -0.129080D-03 -0.713856D-02 0.282654D-02 -0.813501D-04 25 -0.119912D-01 -0.160059D-02 -0.133867D-01 0.155676D-02 0.859380D-04 26 0.558234D-03 0.568052D-02 0.308975D-03 -0.218511D-03 -0.459124D-03 27 0.125057D-01 0.604428D-03 0.777548D-02 0.104662D-02 0.259971D-04 6 7 8 9 10 6 0.546469D+00 7 0.376991D-02 0.564722D+00 8 -0.156488D-04 0.169395D-01 0.456336D-01 9 -0.233997D-01 0.334308D-01 0.247033D-01 0.609820D+00 10 -0.352328D-02 -0.224020D-01 -0.175217D-01 -0.616205D-02 0.116370D+00 11 -0.240391D-02 -0.711869D-03 0.264454D-02 0.179388D-02 0.107648D+00 12 -0.183426D-01 0.826422D-02 0.789265D-02 0.479157D-02 0.421692D-01 13 -0.313893D-02 -0.226175D-01 0.170180D-01 -0.498523D-02 0.712812D-02 14 0.142718D-02 0.142191D-02 0.303820D-02 -0.249433D-02 0.117311D-01 15 -0.176854D-01 0.804975D-02 -0.800875D-02 0.450416D-02 0.281664D-02 16 -0.127083D+00 0.144832D-02 -0.761603D-04 0.105871D-02 0.485140D-05 17 0.914771D-02 0.221054D-03 -0.443613D-03 0.124624D-03 -0.116727D-03 18 -0.128747D+00 -0.242022D-02 -0.612372D-04 0.224689D-02 -0.711410D-03 19 0.124879D+00 0.474577D-03 0.609950D-05 -0.184475D-03 0.327426D-03 20 -0.430783D-02 0.755558D-04 0.926827D-03 0.442468D-04 0.360228D-03 21 -0.123129D+00 -0.297369D-02 -0.172389D-03 -0.541460D-02 -0.283451D-03 22 0.440373D-04 -0.542871D-01 -0.989864D-03 0.105644D-01 0.813002D-03 23 -0.536346D-04 -0.829243D-03 -0.832602D-02 -0.113430D-01 0.870561D-03 24 0.546797D-03 0.135201D-01 -0.118697D-01 -0.344758D+00 0.264339D-03 25 -0.248774D-02 -0.260646D+00 -0.145926D-01 -0.129821D+00 -0.306789D-02 26 -0.134462D-03 -0.153313D-01 -0.683038D-02 -0.109668D-01 -0.573211D-03 27 0.215351D-02 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0.122444D-01 0.359148D+00 25 0.196881D-03 0.403295D-02 0.201403D-03 0.459349D-02 0.272095D+00 26 0.250874D-04 -0.719286D-03 0.211833D-02 -0.134535D-03 0.157887D-01 27 0.453079D-04 -0.224091D-01 -0.129561D-02 -0.826334D-02 0.138050D+00 26 27 26 0.264775D-02 27 0.108230D-01 0.134112D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480289D+00 2 -0.777281D-01 0.623240D+00 3 -0.202399D+00 -0.429265D-02 0.564722D+00 4 -0.993872D-01 0.213339D-03 -0.224020D-01 0.116370D+00 5 -0.997306D-01 0.794563D-04 -0.226175D-01 0.712812D-02 0.116634D+00 6 0.335441D-02 -0.263103D+00 0.144832D-02 0.485140D-05 0.116744D-03 7 0.356709D-02 -0.274475D+00 0.474577D-03 0.327426D-03 0.412467D-03 8 0.402645D-02 -0.549136D-02 -0.542871D-01 0.813002D-03 0.638146D-03 9 -0.119912D-01 0.155676D-02 -0.260646D+00 -0.306789D-02 -0.266071D-02 10 -0.159202D-03 0.181066D-02 -0.144258D-02 -0.101833D+00 0.102505D+00 11 0.266700D-02 -0.303250D-01 -0.343017D-03 -0.564934D-03 0.891385D-03 12 -0.154561D-02 0.762299D-03 0.169395D-01 -0.175217D-01 0.170180D-01 13 -0.979596D-01 0.159458D-02 -0.711869D-03 0.107648D+00 -0.117229D-01 14 0.972861D-01 -0.130000D-02 0.142191D-02 0.117311D-01 -0.107953D+00 15 -0.555851D-03 0.172763D-01 0.221054D-03 -0.116727D-03 0.194309D-03 16 -0.946674D-04 0.104752D-01 0.755558D-04 0.360228D-03 -0.581442D-03 17 -0.196418D-03 -0.754618D-04 -0.829243D-03 0.870561D-03 -0.805860D-03 18 0.558234D-03 -0.218511D-03 -0.153313D-01 -0.573211D-03 0.453827D-03 19 -0.759527D-02 -0.927948D-03 0.703295D-01 -0.365304D-01 -0.377730D-01 20 0.725912D-02 0.280797D-03 0.376991D-02 -0.352328D-02 -0.313893D-02 21 0.621945D-01 0.339043D-01 0.334308D-01 -0.616205D-02 -0.498523D-02 22 -0.379082D-01 -0.164801D-01 0.826422D-02 0.421692D-01 0.276033D-02 23 -0.365104D-01 -0.175413D-01 0.804975D-02 0.281664D-02 0.421633D-01 24 -0.211213D-01 -0.124996D+00 -0.242022D-02 -0.711410D-03 -0.738702D-03 25 0.266656D-01 0.121887D+00 -0.297369D-02 -0.283451D-03 -0.255718D-03 26 -0.548982D-02 0.282654D-02 0.135201D-01 0.264339D-03 0.329055D-03 27 0.125057D-01 0.104662D-02 -0.131970D+00 0.196048D-02 0.163887D-02 6 7 8 9 10 6 0.270645D+00 7 -0.128844D-01 0.281889D+00 8 0.152962D-03 0.272036D-03 0.498429D-01 9 0.264481D-03 0.416598D-03 0.403295D-02 0.272095D+00 10 0.195252D-03 -0.243866D-03 0.768271D-03 -0.160059D-02 0.421125D+00 11 0.163298D-01 0.111071D-01 0.151759D-03 0.859380D-04 -0.383106D-01 12 -0.761603D-04 0.609950D-05 -0.989864D-03 -0.145926D-01 -0.383906D-01 13 0.688813D-03 0.440094D-04 -0.443056D-03 0.861972D-03 -0.176165D+00 14 -0.921179D-03 -0.288915D-04 0.443655D-03 -0.679949D-03 -0.176205D+00 15 -0.173171D-01 0.430253D-03 -0.398193D-04 -0.923936D-04 0.567806D-02 16 0.112645D-02 -0.113559D-01 -0.328380D-04 0.275046D-04 -0.171722D-02 17 -0.327008D-04 0.654161D-05 0.861177D-03 0.201403D-03 -0.169576D-02 18 0.688920D-05 0.346716D-04 -0.719286D-03 0.157887D-01 0.568052D-02 19 0.465589D-02 -0.525838D-02 0.264864D-01 -0.133867D-01 -0.159127D-03 20 -0.127083D+00 0.124879D+00 0.440373D-04 -0.248774D-02 0.706001D-03 21 0.105871D-02 -0.184475D-03 0.105644D-01 -0.129821D+00 -0.118229D-02 22 0.283924D-03 0.481017D-03 -0.447842D-03 0.877423D-03 -0.633479D-01 23 0.340599D-03 0.467680D-03 -0.434597D-03 0.648312D-03 0.624237D-01 24 0.135215D+00 0.131118D-01 0.332403D-03 0.132889D-02 0.182681D-02 25 -0.137838D-01 -0.133225D+00 0.177184D-02 0.196881D-03 -0.742490D-03 26 0.168346D-04 -0.152976D-03 -0.159075D-01 0.459349D-02 -0.129080D-03 27 -0.703911D-03 -0.118747D-03 -0.224091D-01 0.138050D+00 0.604428D-03 11 12 13 14 15 11 0.464940D-01 12 0.174748D-02 0.456336D-01 13 0.303599D-02 0.264454D-02 0.198983D+00 14 0.264396D-02 0.303820D-02 -0.268226D-01 0.199017D+00 15 -0.752071D-02 -0.443613D-03 -0.158870D-02 -0.138062D-02 0.336294D-02 16 -0.855555D-02 0.926827D-03 0.634918D-03 0.659244D-03 0.208821D-02 17 0.924553D-03 -0.832602D-02 0.656583D-03 0.629517D-03 -0.309910D-03 18 -0.459124D-03 -0.683038D-02 -0.137886D-02 -0.158012D-02 0.114346D-03 19 0.500215D-03 -0.207512D-02 -0.594180D-01 0.607524D-01 -0.392111D-03 20 -0.436541D-02 -0.156488D-04 -0.240391D-02 0.142718D-02 0.914771D-02 21 -0.679663D-03 0.247033D-01 0.179388D-02 -0.249433D-02 0.124624D-03 22 -0.188101D-01 0.789265D-02 0.664937D-01 0.720978D-02 -0.445371D-03 23 0.191956D-01 -0.800875D-02 -0.720795D-02 -0.661784D-01 0.550498D-03 24 0.865286D-02 -0.612372D-04 0.409418D-03 -0.507329D-03 -0.961128D-02 25 -0.443816D-02 -0.172389D-03 -0.506446D-03 0.495602D-03 0.585948D-03 26 -0.813501D-04 -0.118697D-01 0.254189D-03 -0.272643D-03 -0.216509D-04 27 0.259971D-04 -0.103930D-01 0.585130D-03 -0.432220D-03 0.616264D-04 16 17 18 19 20 16 0.521270D-02 17 0.106332D-02 0.493940D-02 18 -0.312451D-03 0.211833D-02 0.264775D-02 19 0.264562D-03 0.218280D-03 0.308975D-03 0.488367D+00 20 -0.430783D-02 -0.536346D-04 -0.134462D-03 -0.237865D+00 0.546469D+00 21 0.442468D-04 -0.113430D-01 -0.109668D-01 -0.112922D+00 -0.233997D-01 22 0.726462D-03 0.211690D-03 0.690653D-04 -0.620579D-01 -0.183426D-01 23 -0.683247D-03 0.000000D+00 -0.923165D-04 -0.618837D-01 -0.176854D-01 24 -0.794259D-03 -0.169073D-04 0.101928D-03 -0.753797D-02 -0.128747D+00 25 0.471899D-02 0.338492D-04 0.250874D-04 -0.673703D-02 -0.123129D+00 26 0.103934D-04 0.122444D-01 -0.134535D-03 -0.713856D-02 0.546797D-03 27 0.206740D-04 -0.129561D-02 0.108230D-01 0.777548D-02 0.215351D-02 21 22 23 24 25 21 0.609820D+00 22 0.479157D-02 0.738941D-01 23 0.450416D-02 0.430576D-02 0.737952D-01 24 0.224689D-02 -0.312490D-02 -0.369952D-02 0.131870D+00 25 -0.541460D-02 0.633397D-03 0.829045D-03 0.867222D-02 0.125647D+00 26 -0.344758D+00 0.403219D-03 0.301371D-03 0.306438D-03 -0.545848D-03 27 -0.134868D+00 -0.502642D-03 -0.466892D-03 0.139628D-04 0.453079D-04 26 27 26 0.359148D+00 27 -0.826334D-02 0.134112D+00 Leave Link 716 at Fri Mar 20 15:16:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 5 Step number 3 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48029 Y1 -0.00016 0.42113 Z1 -0.00760 -0.00016 0.48837 X2 -0.07773 0.00181 -0.00093 0.62324 Y2 0.00267 -0.03831 0.00050 -0.03033 0.04649 Z2 0.00726 0.00071 -0.23787 0.00028 -0.00437 X3 -0.20240 -0.00144 0.07033 -0.00429 -0.00034 Y3 -0.00155 -0.03839 -0.00208 0.00076 0.00175 Z3 0.06219 -0.00118 -0.11292 0.03390 -0.00068 X4 -0.09939 -0.10183 -0.03653 0.00021 -0.00056 Y4 -0.09796 -0.17617 -0.05942 0.00159 0.00304 Z4 -0.03791 -0.06335 -0.06206 -0.01648 -0.01881 X5 -0.09973 0.10251 -0.03777 0.00008 0.00089 Y5 0.09729 -0.17620 0.06075 -0.00130 0.00264 Z5 -0.03651 0.06242 -0.06188 -0.01754 0.01920 X6 0.00335 0.00020 0.00466 -0.26310 0.01633 Y6 -0.00056 0.00568 -0.00039 0.01728 -0.00752 Z6 -0.02112 0.00183 -0.00754 -0.12500 0.00865 X7 0.00357 -0.00024 -0.00526 -0.27447 0.01111 Y7 -0.00009 -0.00172 0.00026 0.01048 -0.00856 Z7 0.02667 -0.00074 -0.00674 0.12189 -0.00444 X8 0.00403 0.00077 0.02649 -0.00549 0.00015 Y8 -0.00020 -0.00170 0.00022 -0.00008 0.00092 Z8 -0.00549 -0.00013 -0.00714 0.00283 -0.00008 X9 -0.01199 -0.00160 -0.01339 0.00156 0.00009 Y9 0.00056 0.00568 0.00031 -0.00022 -0.00046 Z9 0.01251 0.00060 0.00778 0.00105 0.00003 Z2 X3 Y3 Z3 X4 Z2 0.54647 X3 0.00377 0.56472 Y3 -0.00002 0.01694 0.04563 Z3 -0.02340 0.03343 0.02470 0.60982 X4 -0.00352 -0.02240 -0.01752 -0.00616 0.11637 Y4 -0.00240 -0.00071 0.00264 0.00179 0.10765 Z4 -0.01834 0.00826 0.00789 0.00479 0.04217 X5 -0.00314 -0.02262 0.01702 -0.00499 0.00713 Y5 0.00143 0.00142 0.00304 -0.00249 0.01173 Z5 -0.01769 0.00805 -0.00801 0.00450 0.00282 X6 -0.12708 0.00145 -0.00008 0.00106 0.00000 Y6 0.00915 0.00022 -0.00044 0.00012 -0.00012 Z6 -0.12875 -0.00242 -0.00006 0.00225 -0.00071 X7 0.12488 0.00047 0.00001 -0.00018 0.00033 Y7 -0.00431 0.00008 0.00093 0.00004 0.00036 Z7 -0.12313 -0.00297 -0.00017 -0.00541 -0.00028 X8 0.00004 -0.05429 -0.00099 0.01056 0.00081 Y8 -0.00005 -0.00083 -0.00833 -0.01134 0.00087 Z8 0.00055 0.01352 -0.01187 -0.34476 0.00026 X9 -0.00249 -0.26065 -0.01459 -0.12982 -0.00307 Y9 -0.00013 -0.01533 -0.00683 -0.01097 -0.00057 Z9 0.00215 -0.13197 -0.01039 -0.13487 0.00196 Y4 Z4 X5 Y5 Z5 Y4 0.19898 Z4 0.06649 0.07389 X5 -0.01172 0.00276 0.11663 Y5 -0.02682 0.00721 -0.10795 0.19902 Z5 -0.00721 0.00431 0.04216 -0.06618 0.07380 X6 0.00069 0.00028 0.00012 -0.00092 0.00034 Y6 -0.00159 -0.00045 0.00019 -0.00138 0.00055 Z6 0.00041 -0.00312 -0.00074 -0.00051 -0.00370 X7 0.00004 0.00048 0.00041 -0.00003 0.00047 Y7 0.00063 0.00073 -0.00058 0.00066 -0.00068 Z7 -0.00051 0.00063 -0.00026 0.00050 0.00083 X8 -0.00044 -0.00045 0.00064 0.00044 -0.00043 Y8 0.00066 0.00021 -0.00081 0.00063 0.00000 Z8 0.00025 0.00040 0.00033 -0.00027 0.00030 X9 0.00086 0.00088 -0.00266 -0.00068 0.00065 Y9 -0.00138 0.00007 0.00045 -0.00158 -0.00009 Z9 0.00059 -0.00050 0.00164 -0.00043 -0.00047 X6 Y6 Z6 X7 Y7 X6 0.27065 Y6 -0.01732 0.00336 Z6 0.13521 -0.00961 0.13187 X7 -0.01288 0.00043 0.01311 0.28189 Y7 0.00113 0.00209 -0.00079 -0.01136 0.00521 Z7 -0.01378 0.00059 0.00867 -0.13322 0.00472 X8 0.00015 -0.00004 0.00033 0.00027 -0.00003 Y8 -0.00003 -0.00031 -0.00002 0.00001 0.00106 Z8 0.00002 -0.00002 0.00031 -0.00015 0.00001 X9 0.00026 -0.00009 0.00133 0.00042 0.00003 Y9 0.00001 0.00011 0.00010 0.00003 -0.00031 Z9 -0.00070 0.00006 0.00001 -0.00012 0.00002 Z7 X8 Y8 Z8 X9 Z7 0.12565 X8 0.00177 0.04984 Y8 0.00003 0.00086 0.00494 Z8 -0.00055 -0.01591 0.01224 0.35915 X9 0.00020 0.00403 0.00020 0.00459 0.27210 Y9 0.00003 -0.00072 0.00212 -0.00013 0.01579 Z9 0.00005 -0.02241 -0.00130 -0.00826 0.13805 Y9 Z9 Y9 0.00265 Z9 0.01082 0.13411 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 130.45610 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 95 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00949 -0.00004 0.00000 -0.00009 -0.00009 0.00940 Y1 0.00099 0.00000 0.00000 0.00003 0.00003 0.00102 Z1 0.00428 0.00000 0.00000 -0.00011 -0.00011 0.00417 X2 0.00494 0.00012 0.00000 0.00008 0.00008 0.00502 Y2 0.00031 -0.00021 0.00000 -0.00094 -0.00094 -0.00063 Z2 2.81879 0.00041 0.00000 0.00045 0.00045 2.81924 X3 2.51858 0.00012 0.00000 0.00021 0.00021 2.51879 Y3 0.00184 0.00012 0.00000 0.00061 0.00061 0.00244 Z3 -1.27152 -0.00010 0.00000 -0.00012 -0.00012 -1.27164 X4 -1.11863 -0.00003 0.00000 -0.00011 -0.00011 -1.11874 Y4 -1.63882 -0.00009 0.00000 -0.00015 -0.00015 -1.63897 Z4 -0.69286 -0.00010 0.00000 -0.00070 -0.00070 -0.69356 X5 -1.12232 -0.00005 0.00000 -0.00042 -0.00042 -1.12274 Y5 1.64031 0.00013 0.00000 0.00063 0.00063 1.64094 Z5 -0.68759 -0.00005 0.00000 0.00049 0.00049 -0.68709 X6 1.76453 -0.00091 0.00000 -0.00393 -0.00393 1.76060 Y6 -0.11728 0.00085 0.00000 0.00678 0.00678 -0.11050 Z6 3.90301 -0.00068 0.00000 -0.00163 -0.00163 3.90138 X7 -1.78361 0.00042 0.00000 0.00239 0.00239 -1.78122 Y7 0.06947 -0.00009 0.00000 0.00202 0.00202 0.07149 Z7 3.85057 -0.00023 0.00000 -0.00047 -0.00047 3.85010 X8 2.63124 -0.00002 0.00000 0.00020 0.00020 2.63143 Y8 -0.06716 0.00012 0.00000 -0.00143 -0.00143 -0.06859 Z8 -3.33163 0.00012 0.00000 0.00078 0.00078 -3.33085 X9 4.27779 -0.00010 0.00000 -0.00041 -0.00041 4.27738 Y9 0.11378 -0.00061 0.00000 -0.00419 -0.00419 0.10959 Z9 -0.19337 -0.00012 0.00000 -0.00108 -0.00108 -0.19445 Item Value Threshold Pt 5 Converged? Maximum Force 0.000914 0.000225 NO RMS Force 0.000332 0.000150 NO Maximum Displacement 0.006776 0.000900 NO RMS Displacement 0.001910 0.000600 NO Predicted change in energy=-6.087523D-06 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Fri Mar 20 15:16:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004974 0.000542 0.002204 2 2 C 0 0.002657 -0.000333 1.491876 3 3 C 0 1.332884 0.001294 -0.672923 4 4 H 0 -0.592010 -0.867308 -0.367015 5 5 H 0 -0.594127 0.868347 -0.363594 6 6 H 0 0.931672 -0.058475 2.064524 7 7 H 0 -0.942581 0.037830 2.037384 8 8 H 0 1.392495 -0.036295 -1.762608 9 9 H 0 2.263491 0.057992 -0.102901 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004974 0.000542 0.002204 2 6 0 0.002657 -0.000333 1.491876 3 6 0 1.332884 0.001294 -0.672923 4 1 0 -0.592010 -0.867308 -0.367015 5 1 0 -0.594127 0.868347 -0.363594 6 1 0 0.931672 -0.058475 2.064524 7 1 0 -0.942581 0.037830 2.037384 8 1 0 1.392495 -0.036295 -1.762608 9 1 0 2.263491 0.057992 -0.102901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489674 0.000000 3 C 1.489678 2.540839 0.000000 4 H 1.116188 2.135591 2.133838 0.000000 5 H 1.116162 2.133899 2.135612 1.735659 0.000000 6 H 2.261728 1.092875 2.767338 2.981308 3.013771 7 H 2.245263 1.092020 3.539045 2.592934 2.564346 8 H 2.245247 3.539013 1.091961 2.564473 2.592737 9 H 2.261691 2.767325 1.092781 3.013274 2.981714 6 7 8 9 6 H 0.000000 7 H 1.876922 0.000000 8 H 3.854840 4.460719 0.000000 9 H 2.546573 3.854883 1.876740 0.000000 Interatomic angles: C2-C1-C3=117.0386 C2-C1-H4=109.2382 C3-C1-H4=109.1014 C2-H4-C3= 73.0429 C2-C1-H5=109.108 C3-C1-H5=109.2411 C2-H5-C3= 73.0413 H4-C1-H5=102.0651 C2-H5-H4= 66.0642 C3-H4-H5= 66.0665 C1-C2-H6=121.5129 C3-C1-H6= 92.7526 C3-C2-H6= 90.0817 H4-C1-H6=120.0314 H4-C2-H6=132.1597 H4-C3-H6= 73.6569 H5-C1-H6=122.6186 H5-C2-H6=135.6439 H5-C3-H6= 74.6134 H5-H4-H6= 74.1998 C1-C2-H7=120.0572 C3-C1-H7=141.9047 C3-C2-H7=151.4924 H4-C1-H7= 94.9928 H4-C2-H7=102.0038 C3-H4-H7= 96.477 H5-C1-H7= 93.3037 H5-C2-H7=100.2566 C3-H5-H7= 97.281 H4-H5-H7= 71.2246 C1-H7-H6= 65.8473 H6-C2-H7=118.4189 C3-H6-H7= 97.4328 H4-H7-H6= 81.9803 H5-H7-H6= 83.9421 C2-C1-H8=141.9035 C1-C3-H8=120.0598 C2-C3-H8=151.496 H4-C1-H8= 93.3113 C2-H4-H8= 97.2766 H4-C3-H8=100.2705 H5-C1-H8= 94.9828 C2-H5-H8= 96.4801 H5-C3-H8=101.992 H5-H4-H8= 71.2142 H6-C1-H8=117.5865 H6-C3-H8=173.8837 H6-H4-H8= 87.7327 H6-H5-H8= 86.5321 H7-C1-H8=166.793 H7-H4-H8=119.745 H7-H5-H8=119.7574 C2-C1-H9= 92.7536 C1-C3-H9=121.5163 C2-C3-H9= 90.0831 H4-C1-H9=122.5795 H4-C2-H9= 74.5989 H4-C3-H9=135.6061 H5-C1-H9=120.0674 H5-C2-H9= 73.6686 H5-C3-H9=132.2057 H4-H5-H9= 74.1708 H6-C1-H9= 68.5236 C2-H6-H9= 89.7805 C3-H9-H6= 89.7833 H4-H6-H9= 65.5141 H5-H9-H6= 65.52 H7-C1-H9=117.5895 H7-C2-H9=173.8817 H7-H4-H9= 86.5403 H7-H5-H9= 87.7275 H7-H6-H9=120.5033 C1-H8-H9= 65.849 C2-H9-H8= 97.4365 H8-C3-H9=118.4137 H4-H8-H9= 83.924 H5-H8-H9= 82.0035 H6-H9-H8=120.509 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3332800 9.4378729 7.9366660 Leave Link 202 at Fri Mar 20 15:16:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0603813802 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 20 15:16:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Fri Mar 20 15:16:32 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 15:16:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9847 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -117.832726933998 Leave Link 401 at Fri Mar 20 15:16:34 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open 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. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803126638064 DIIS: error= 9.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803126638064 IErMin= 1 ErrMin= 9.23D-05 ErrMax= 9.23D-05 EMaxC= 1.00D-01 BMatC= 6.86D-06 BMatP= 6.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=8.33D-04 OVMax= 9.73D-04 Cycle 2 Pass 0 IDiag 1: E= -117.803129561612 Delta-E= -0.000002923548 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803129561612 IErMin= 2 ErrMin= 3.14D-05 ErrMax= 3.14D-05 EMaxC= 1.00D-01 BMatC= 5.87D-07 BMatP= 6.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.898D-01 0.910D+00 Coeff: 0.898D-01 0.910D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.65D-06 MaxDP=2.47D-04 DE=-2.92D-06 OVMax= 2.71D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -117.803160587661 Delta-E= -0.000031026049 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803160587661 IErMin= 1 ErrMin= 2.88D-05 ErrMax= 2.88D-05 EMaxC= 1.00D-01 BMatC= 4.31D-07 BMatP= 4.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.65D-06 MaxDP=2.47D-04 DE=-3.10D-05 OVMax= 1.98D-04 Cycle 4 Pass 1 IDiag 1: E= -117.803160572987 Delta-E= 0.000000014674 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.803160587661 IErMin= 1 ErrMin= 2.88D-05 ErrMax= 3.30D-05 EMaxC= 1.00D-01 BMatC= 5.34D-07 BMatP= 4.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D+00 0.473D+00 Coeff: 0.527D+00 0.473D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=1.15D-04 DE= 1.47D-08 OVMax= 1.01D-04 Cycle 5 Pass 1 IDiag 1: E= -117.803160712242 Delta-E= -0.000000139255 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803160712242 IErMin= 3 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 4.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-01-0.935D-02 0.105D+01 Coeff: -0.369D-01-0.935D-02 0.105D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=1.43D-05 DE=-1.39D-07 OVMax= 1.86D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803160712956 Delta-E= -0.000000000714 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803160712956 IErMin= 4 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 6.20D-10 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.629D-01-0.456D-01 0.464D+00 0.645D+00 Coeff: -0.629D-01-0.456D-01 0.464D+00 0.645D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=4.59D-06 DE=-7.14D-10 OVMax= 6.00D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803160713160 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803160713160 IErMin= 5 ErrMin= 3.19D-07 ErrMax= 3.19D-07 EMaxC= 1.00D-01 BMatC= 4.25D-11 BMatP= 6.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01-0.125D-01-0.569D-02 0.194D+00 0.838D+00 Coeff: -0.140D-01-0.125D-01-0.569D-02 0.194D+00 0.838D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=8.46D-08 MaxDP=2.06D-06 DE=-2.04D-10 OVMax= 2.46D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803160713176 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803160713176 IErMin= 6 ErrMin= 6.05D-08 ErrMax= 6.05D-08 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 4.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-02 0.969D-03-0.405D-01-0.125D-01 0.176D+00 0.874D+00 Coeff: 0.222D-02 0.969D-03-0.405D-01-0.125D-01 0.176D+00 0.874D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=3.53D-07 DE=-1.65D-11 OVMax= 4.45D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803160713178 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803160713178 IErMin= 7 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D-01 BMatC= 1.12D-13 BMatP= 1.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02 0.543D-03-0.149D-01-0.736D-02 0.502D-01 0.328D+00 Coeff-Com: 0.642D+00 Coeff: 0.105D-02 0.543D-03-0.149D-01-0.736D-02 0.502D-01 0.328D+00 Coeff: 0.642D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.78D-09 MaxDP=5.66D-08 DE=-1.22D-12 OVMax= 8.52D-08 SCF Done: E(UB+HF-LYP) = -117.803160713 A.U. after 9 cycles Convg = 0.2784D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168066357735D+02 PE=-4.102508408025D+02 EE= 1.065806629356D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0524 Leave Link 502 at Fri Mar 20 15:16:51 2009, MaxMem= 157286400 cpu: 15.9 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Fri Mar 20 15:16:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Fri Mar 20 15:16:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Fri Mar 20 15:16:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Fri Mar 20 15:18:00 2009, MaxMem= 157286400 cpu: 63.4 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 9 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.84D-15 Conv= 1.00D-12. Inverted reduced A of dimension 174 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 15:18:57 2009, MaxMem= 157286400 cpu: 55.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 20 15:18:58 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 20 15:18:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Fri Mar 20 15:19:52 2009, MaxMem= 157286400 cpu: 51.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30462431D-01-2.12214282D-04-8.01756346D-02 Polarizability= 3.62132700D+01-1.19634684D-01 2.18844427D+01 -2.62619675D+00 1.84745708D-01 3.88735990D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017690 0.000002418 -0.000024444 2 6 0.000051243 -0.000014340 0.000040111 3 6 0.000031854 0.000009151 0.000033870 4 1 -0.000005565 -0.000004177 0.000003406 5 1 -0.000007754 0.000003961 0.000006889 6 1 -0.000119743 -0.000046184 -0.000037835 7 1 0.000073157 0.000032846 -0.000023453 8 1 0.000005338 -0.000033436 0.000034961 9 1 -0.000046220 0.000049762 -0.000033506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119743 RMS 0.000038860 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000018( 1) 0.000002( 10) -0.000024( 19) 2 C 0.000051( 2) -0.000014( 11) 0.000040( 20) 3 C 0.000032( 3) 0.000009( 12) 0.000034( 21) 4 H -0.000006( 4) -0.000004( 13) 0.000003( 22) 5 H -0.000008( 5) 0.000004( 14) 0.000007( 23) 6 H -0.000120( 6) -0.000046( 15) -0.000038( 24) 7 H 0.000073( 7) 0.000033( 16) -0.000023( 25) 8 H 0.000005( 8) -0.000033( 17) 0.000035( 26) 9 H -0.000046( 9) 0.000050( 18) -0.000034( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000119743 RMS 0.000038860 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480038D+00 2 -0.116683D-03 0.420812D+00 3 -0.763567D-02 -0.278405D-04 0.487933D+00 4 -0.778793D-01 0.175676D-02 -0.100666D-02 0.629085D+00 5 0.260640D-02 -0.384141D-01 0.422731D-03 -0.300236D-01 0.454632D-01 6 0.724775D-02 0.833831D-03 -0.237422D+00 0.188923D-02 -0.364397D-02 7 -0.202256D+00 -0.150701D-02 0.702267D-01 -0.427943D-02 -0.328849D-03 8 -0.148452D-02 -0.384258D-01 -0.207418D-02 0.743561D-03 0.175074D-02 9 0.620773D-01 -0.112671D-02 -0.112920D+00 0.339213D-01 -0.665613D-03 10 -0.993099D-01 -0.101662D+00 -0.365056D-01 0.211131D-03 -0.561497D-03 11 -0.977862D-01 -0.175973D+00 -0.593944D-01 0.159911D-02 0.305074D-02 12 -0.378455D-01 -0.632964D-01 -0.621126D-01 -0.165068D-01 -0.187875D-01 13 -0.996624D-01 0.102335D+00 -0.376332D-01 0.792478D-04 0.886774D-03 14 0.971213D-01 -0.176008D+00 0.605636D-01 -0.129869D-02 0.263687D-02 15 -0.364104D-01 0.622557D-01 -0.618218D-01 -0.175225D-01 0.192101D-01 16 0.341985D-02 0.173379D-03 0.471196D-02 -0.266955D+00 0.157064D-01 17 -0.528412D-03 0.571907D-02 -0.341110D-03 0.164661D-01 -0.667336D-02 18 -0.211582D-01 0.170106D-02 -0.756064D-02 -0.127760D+00 0.826025D-02 19 0.360291D-02 -0.234238D-03 -0.526606D-02 -0.276331D+00 0.114795D-01 20 -0.116298D-03 -0.170521D-02 0.304076D-03 0.110442D-01 -0.827815D-02 21 0.266782D-01 -0.776379D-03 -0.675267D-02 0.123125D+00 -0.473594D-02 22 0.402417D-02 0.783132D-03 0.264960D-01 -0.549396D-02 0.153530D-03 23 -0.212142D-03 -0.169060D-02 0.236803D-03 -0.816342D-04 0.927810D-03 24 -0.548251D-02 -0.142894D-03 -0.713341D-02 0.282535D-02 -0.881504D-04 25 -0.119769D-01 -0.152757D-02 -0.133875D-01 0.156388D-02 0.813337D-04 26 0.516602D-03 0.568552D-02 0.310237D-03 -0.205911D-03 -0.463771D-03 27 0.125291D-01 0.579563D-03 0.779076D-02 0.103493D-02 0.280772D-04 6 7 8 9 10 6 0.547516D+00 7 0.375132D-02 0.565563D+00 8 -0.156463D-04 0.163271D-01 0.452993D-01 9 -0.233818D-01 0.342346D-01 0.246632D-01 0.610924D+00 10 -0.352153D-02 -0.224029D-01 -0.175209D-01 -0.615548D-02 0.116286D+00 11 -0.237727D-02 -0.723132D-03 0.264063D-02 0.179860D-02 0.107473D+00 12 -0.183131D-01 0.825559D-02 0.789570D-02 0.478642D-02 0.421391D-01 13 -0.314322D-02 -0.226045D-01 0.170008D-01 -0.499664D-02 0.712506D-02 14 0.144082D-02 0.141248D-02 0.304727D-02 -0.249045D-02 0.117279D-01 15 -0.176897D-01 0.804828D-02 -0.800080D-02 0.450940D-02 0.282101D-02 16 -0.129804D+00 0.145117D-02 -0.716545D-04 0.104583D-02 0.101573D-04 17 0.864390D-02 0.209292D-03 -0.449444D-03 0.117173D-03 -0.118735D-03 18 -0.129841D+00 -0.241353D-02 -0.569850D-04 0.225814D-02 -0.713088D-03 19 0.126010D+00 0.474104D-03 0.103795D-04 -0.196781D-03 0.324316D-03 20 -0.470337D-02 0.740822D-04 0.928625D-03 0.522126D-04 0.356717D-03 21 -0.123572D+00 -0.297155D-02 -0.176153D-03 -0.541819D-02 -0.285845D-03 22 0.508165D-04 -0.541995D-01 -0.928345D-03 0.106189D-01 0.814251D-03 23 -0.477288D-04 -0.768347D-03 -0.823825D-02 -0.117748D-01 0.876381D-03 24 0.548806D-03 0.135410D-01 -0.121579D-01 -0.345636D+00 0.262073D-03 25 -0.248049D-02 -0.261746D+00 -0.140765D-01 -0.130549D+00 -0.305775D-02 26 -0.130564D-03 -0.146956D-01 -0.655310D-02 -0.105736D-01 -0.571041D-03 27 0.215411D-02 -0.132672D+00 -0.100772D-01 -0.135122D+00 0.195938D-02 11 12 13 14 15 11 0.198777D+00 12 0.664504D-01 0.739463D-01 13 -0.117122D-01 0.275543D-02 0.116564D+00 14 -0.268101D-01 0.719372D-02 -0.107784D+00 0.198815D+00 15 -0.721807D-02 0.430299D-02 0.420328D-01 -0.659978D-01 0.737176D-01 16 0.692772D-03 0.293456D-03 0.116246D-03 -0.913501D-03 0.351073D-03 17 -0.159217D-02 -0.453017D-03 0.195847D-03 -0.139040D-02 0.538323D-03 18 0.412543D-03 -0.314684D-02 -0.738908D-03 -0.499260D-03 -0.368336D-02 19 0.412579D-04 0.483822D-03 0.414528D-03 -0.280422D-04 0.463744D-03 20 0.629215D-03 0.720604D-03 -0.582119D-03 0.665781D-03 -0.692929D-03 21 -0.509223D-03 0.632303D-03 -0.255124D-03 0.495425D-03 0.833094D-03 22 -0.442442D-03 -0.446945D-03 0.636019D-03 0.445766D-03 -0.436112D-03 23 0.661216D-03 0.210756D-03 -0.800575D-03 0.625720D-03 0.191889D-05 24 0.253976D-03 0.406076D-03 0.330467D-03 -0.272360D-03 0.299151D-03 25 0.857438D-03 0.871889D-03 -0.266851D-02 -0.683420D-03 0.652117D-03 26 -0.138347D-02 0.657448D-04 0.460736D-03 -0.158118D-02 -0.964676D-04 27 0.583461D-03 -0.501539D-03 0.164837D-02 -0.433713D-03 -0.467380D-03 16 17 18 19 20 16 0.274505D+00 17 -0.165973D-01 0.243499D-02 18 0.137922D+00 -0.914175D-02 0.132934D+00 19 -0.129571D-01 0.497288D-03 0.132017D-01 0.283784D+00 20 0.103507D-02 0.214551D-02 -0.757090D-03 -0.118046D-01 0.486376D-02 21 -0.138335D-01 0.598592D-03 0.871850D-02 -0.134424D+00 0.504437D-02 22 0.150999D-03 -0.373759D-04 0.330108D-03 0.273358D-03 -0.336471D-04 23 -0.304244D-04 -0.311652D-03 -0.156187D-04 0.521780D-05 0.106300D-02 24 0.152758D-04 -0.201651D-04 0.307934D-03 -0.153786D-03 0.126429D-04 25 0.259564D-03 -0.867425D-04 0.132982D-02 0.415184D-03 0.265475D-04 26 0.527752D-05 0.117465D-03 0.968520D-04 0.332238D-04 -0.312525D-03 27 -0.701563D-03 0.580510D-04 0.130964D-04 -0.118948D-03 0.194770D-04 21 22 23 24 25 21 0.126060D+00 22 0.177198D-02 0.497562D-01 23 0.351757D-04 0.805590D-03 0.482403D-02 24 -0.546094D-03 -0.159367D-01 0.125842D-01 0.360038D+00 25 0.195105D-03 0.403845D-02 0.205935D-03 0.459879D-02 0.273172D+00 26 0.241268D-04 -0.746209D-03 0.213873D-02 -0.169310D-03 0.152029D-01 27 0.452963D-04 -0.224481D-01 -0.123067D-02 -0.828457D-02 0.138769D+00 26 27 26 0.235232D-02 27 0.104729D-01 0.134372D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480038D+00 2 -0.778793D-01 0.629085D+00 3 -0.202256D+00 -0.427943D-02 0.565563D+00 4 -0.993099D-01 0.211131D-03 -0.224029D-01 0.116286D+00 5 -0.996624D-01 0.792478D-04 -0.226045D-01 0.712506D-02 0.116564D+00 6 0.341985D-02 -0.266955D+00 0.145117D-02 0.101573D-04 0.116246D-03 7 0.360291D-02 -0.276331D+00 0.474104D-03 0.324316D-03 0.414528D-03 8 0.402417D-02 -0.549396D-02 -0.541995D-01 0.814251D-03 0.636019D-03 9 -0.119769D-01 0.156388D-02 -0.261746D+00 -0.305775D-02 -0.266851D-02 10 -0.116683D-03 0.175676D-02 -0.150701D-02 -0.101662D+00 0.102335D+00 11 0.260640D-02 -0.300236D-01 -0.328849D-03 -0.561497D-03 0.886774D-03 12 -0.148452D-02 0.743561D-03 0.163271D-01 -0.175209D-01 0.170008D-01 13 -0.977862D-01 0.159911D-02 -0.723132D-03 0.107473D+00 -0.117122D-01 14 0.971213D-01 -0.129869D-02 0.141248D-02 0.117279D-01 -0.107784D+00 15 -0.528412D-03 0.164661D-01 0.209292D-03 -0.118735D-03 0.195847D-03 16 -0.116298D-03 0.110442D-01 0.740822D-04 0.356717D-03 -0.582119D-03 17 -0.212142D-03 -0.816342D-04 -0.768347D-03 0.876381D-03 -0.800575D-03 18 0.516602D-03 -0.205911D-03 -0.146956D-01 -0.571041D-03 0.460736D-03 19 -0.763567D-02 -0.100666D-02 0.702267D-01 -0.365056D-01 -0.376332D-01 20 0.724775D-02 0.188923D-02 0.375132D-02 -0.352153D-02 -0.314322D-02 21 0.620773D-01 0.339213D-01 0.342346D-01 -0.615548D-02 -0.499664D-02 22 -0.378455D-01 -0.165068D-01 0.825559D-02 0.421391D-01 0.275543D-02 23 -0.364104D-01 -0.175225D-01 0.804828D-02 0.282101D-02 0.420328D-01 24 -0.211582D-01 -0.127760D+00 -0.241353D-02 -0.713088D-03 -0.738908D-03 25 0.266782D-01 0.123125D+00 -0.297155D-02 -0.285845D-03 -0.255124D-03 26 -0.548251D-02 0.282535D-02 0.135410D-01 0.262073D-03 0.330467D-03 27 0.125291D-01 0.103493D-02 -0.132672D+00 0.195938D-02 0.164837D-02 6 7 8 9 10 6 0.274505D+00 7 -0.129571D-01 0.283784D+00 8 0.150999D-03 0.273358D-03 0.497562D-01 9 0.259564D-03 0.415184D-03 0.403845D-02 0.273172D+00 10 0.173379D-03 -0.234238D-03 0.783132D-03 -0.152757D-02 0.420812D+00 11 0.157064D-01 0.114795D-01 0.153530D-03 0.813337D-04 -0.384141D-01 12 -0.716545D-04 0.103795D-04 -0.928345D-03 -0.140765D-01 -0.384258D-01 13 0.692772D-03 0.412579D-04 -0.442442D-03 0.857438D-03 -0.175973D+00 14 -0.913501D-03 -0.280422D-04 0.445766D-03 -0.683420D-03 -0.176008D+00 15 -0.165973D-01 0.497288D-03 -0.373759D-04 -0.867425D-04 0.571907D-02 16 0.103507D-02 -0.118046D-01 -0.336471D-04 0.265475D-04 -0.170521D-02 17 -0.304244D-04 0.521780D-05 0.805590D-03 0.205935D-03 -0.169060D-02 18 0.527752D-05 0.332238D-04 -0.746209D-03 0.152029D-01 0.568552D-02 19 0.471196D-02 -0.526606D-02 0.264960D-01 -0.133875D-01 -0.278405D-04 20 -0.129804D+00 0.126010D+00 0.508165D-04 -0.248049D-02 0.833831D-03 21 0.104583D-02 -0.196781D-03 0.106189D-01 -0.130549D+00 -0.112671D-02 22 0.293456D-03 0.483822D-03 -0.446945D-03 0.871889D-03 -0.632964D-01 23 0.351073D-03 0.463744D-03 -0.436112D-03 0.652117D-03 0.622557D-01 24 0.137922D+00 0.132017D-01 0.330108D-03 0.132982D-02 0.170106D-02 25 -0.138335D-01 -0.134424D+00 0.177198D-02 0.195105D-03 -0.776379D-03 26 0.152758D-04 -0.153786D-03 -0.159367D-01 0.459879D-02 -0.142894D-03 27 -0.701563D-03 -0.118948D-03 -0.224481D-01 0.138769D+00 0.579563D-03 11 12 13 14 15 11 0.454632D-01 12 0.175074D-02 0.452993D-01 13 0.305074D-02 0.264063D-02 0.198777D+00 14 0.263687D-02 0.304727D-02 -0.268101D-01 0.198815D+00 15 -0.667336D-02 -0.449444D-03 -0.159217D-02 -0.139040D-02 0.243499D-02 16 -0.827815D-02 0.928625D-03 0.629215D-03 0.665781D-03 0.214551D-02 17 0.927810D-03 -0.823825D-02 0.661216D-03 0.625720D-03 -0.311652D-03 18 -0.463771D-03 -0.655310D-02 -0.138347D-02 -0.158118D-02 0.117465D-03 19 0.422731D-03 -0.207418D-02 -0.593944D-01 0.605636D-01 -0.341110D-03 20 -0.364397D-02 -0.156463D-04 -0.237727D-02 0.144082D-02 0.864390D-02 21 -0.665613D-03 0.246632D-01 0.179860D-02 -0.249045D-02 0.117173D-03 22 -0.187875D-01 0.789570D-02 0.664504D-01 0.719372D-02 -0.453017D-03 23 0.192101D-01 -0.800080D-02 -0.721807D-02 -0.659978D-01 0.538323D-03 24 0.826025D-02 -0.569850D-04 0.412543D-03 -0.499260D-03 -0.914175D-02 25 -0.473594D-02 -0.176153D-03 -0.509223D-03 0.495425D-03 0.598592D-03 26 -0.881504D-04 -0.121579D-01 0.253976D-03 -0.272360D-03 -0.201651D-04 27 0.280772D-04 -0.100772D-01 0.583461D-03 -0.433713D-03 0.580510D-04 16 17 18 19 20 16 0.486376D-02 17 0.106300D-02 0.482403D-02 18 -0.312525D-03 0.213873D-02 0.235232D-02 19 0.304076D-03 0.236803D-03 0.310237D-03 0.487933D+00 20 -0.470337D-02 -0.477288D-04 -0.130564D-03 -0.237422D+00 0.547516D+00 21 0.522126D-04 -0.117748D-01 -0.105736D-01 -0.112920D+00 -0.233818D-01 22 0.720604D-03 0.210756D-03 0.657448D-04 -0.621126D-01 -0.183131D-01 23 -0.692929D-03 0.191889D-05 -0.964676D-04 -0.618218D-01 -0.176897D-01 24 -0.757090D-03 -0.156187D-04 0.968520D-04 -0.756064D-02 -0.129841D+00 25 0.504437D-02 0.351757D-04 0.241268D-04 -0.675267D-02 -0.123572D+00 26 0.126429D-04 0.125842D-01 -0.169310D-03 -0.713341D-02 0.548806D-03 27 0.194770D-04 -0.123067D-02 0.104729D-01 0.779076D-02 0.215411D-02 21 22 23 24 25 21 0.610924D+00 22 0.478642D-02 0.739463D-01 23 0.450940D-02 0.430299D-02 0.737176D-01 24 0.225814D-02 -0.314684D-02 -0.368336D-02 0.132934D+00 25 -0.541819D-02 0.632303D-03 0.833094D-03 0.871850D-02 0.126060D+00 26 -0.345636D+00 0.406076D-03 0.299151D-03 0.307934D-03 -0.546094D-03 27 -0.135122D+00 -0.501539D-03 -0.467380D-03 0.130964D-04 0.452963D-04 26 27 26 0.360038D+00 27 -0.828457D-02 0.134372D+00 Leave Link 716 at Fri Mar 20 15:19:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l115.exe) IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Berny reaction coordinate optimization. Search for a local minimum. Pt 5 Step number 4 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.48004 Y1 -0.00012 0.42081 Z1 -0.00764 -0.00003 0.48793 X2 -0.07788 0.00176 -0.00101 0.62909 Y2 0.00261 -0.03841 0.00042 -0.03002 0.04546 Z2 0.00725 0.00083 -0.23742 0.00189 -0.00364 X3 -0.20226 -0.00151 0.07023 -0.00428 -0.00033 Y3 -0.00148 -0.03843 -0.00207 0.00074 0.00175 Z3 0.06208 -0.00113 -0.11292 0.03392 -0.00067 X4 -0.09931 -0.10166 -0.03651 0.00021 -0.00056 Y4 -0.09779 -0.17597 -0.05939 0.00160 0.00305 Z4 -0.03785 -0.06330 -0.06211 -0.01651 -0.01879 X5 -0.09966 0.10233 -0.03763 0.00008 0.00089 Y5 0.09712 -0.17601 0.06056 -0.00130 0.00264 Z5 -0.03641 0.06226 -0.06182 -0.01752 0.01921 X6 0.00342 0.00017 0.00471 -0.26696 0.01571 Y6 -0.00053 0.00572 -0.00034 0.01647 -0.00667 Z6 -0.02116 0.00170 -0.00756 -0.12776 0.00826 X7 0.00360 -0.00023 -0.00527 -0.27633 0.01148 Y7 -0.00012 -0.00171 0.00030 0.01104 -0.00828 Z7 0.02668 -0.00078 -0.00675 0.12312 -0.00474 X8 0.00402 0.00078 0.02650 -0.00549 0.00015 Y8 -0.00021 -0.00169 0.00024 -0.00008 0.00093 Z8 -0.00548 -0.00014 -0.00713 0.00283 -0.00009 X9 -0.01198 -0.00153 -0.01339 0.00156 0.00008 Y9 0.00052 0.00569 0.00031 -0.00021 -0.00046 Z9 0.01253 0.00058 0.00779 0.00103 0.00003 Z2 X3 Y3 Z3 X4 Z2 0.54752 X3 0.00375 0.56556 Y3 -0.00002 0.01633 0.04530 Z3 -0.02338 0.03423 0.02466 0.61092 X4 -0.00352 -0.02240 -0.01752 -0.00616 0.11629 Y4 -0.00238 -0.00072 0.00264 0.00180 0.10747 Z4 -0.01831 0.00826 0.00790 0.00479 0.04214 X5 -0.00314 -0.02260 0.01700 -0.00500 0.00713 Y5 0.00144 0.00141 0.00305 -0.00249 0.01173 Z5 -0.01769 0.00805 -0.00800 0.00451 0.00282 X6 -0.12980 0.00145 -0.00007 0.00105 0.00001 Y6 0.00864 0.00021 -0.00045 0.00012 -0.00012 Z6 -0.12984 -0.00241 -0.00006 0.00226 -0.00071 X7 0.12601 0.00047 0.00001 -0.00020 0.00032 Y7 -0.00470 0.00007 0.00093 0.00005 0.00036 Z7 -0.12357 -0.00297 -0.00018 -0.00542 -0.00029 X8 0.00005 -0.05420 -0.00093 0.01062 0.00081 Y8 -0.00005 -0.00077 -0.00824 -0.01177 0.00088 Z8 0.00055 0.01354 -0.01216 -0.34564 0.00026 X9 -0.00248 -0.26175 -0.01408 -0.13055 -0.00306 Y9 -0.00013 -0.01470 -0.00655 -0.01057 -0.00057 Z9 0.00215 -0.13267 -0.01008 -0.13512 0.00196 Y4 Z4 X5 Y5 Z5 Y4 0.19878 Z4 0.06645 0.07395 X5 -0.01171 0.00276 0.11656 Y5 -0.02681 0.00719 -0.10778 0.19881 Z5 -0.00722 0.00430 0.04203 -0.06600 0.07372 X6 0.00069 0.00029 0.00012 -0.00091 0.00035 Y6 -0.00159 -0.00045 0.00020 -0.00139 0.00054 Z6 0.00041 -0.00315 -0.00074 -0.00050 -0.00368 X7 0.00004 0.00048 0.00041 -0.00003 0.00046 Y7 0.00063 0.00072 -0.00058 0.00067 -0.00069 Z7 -0.00051 0.00063 -0.00026 0.00050 0.00083 X8 -0.00044 -0.00045 0.00064 0.00045 -0.00044 Y8 0.00066 0.00021 -0.00080 0.00063 0.00000 Z8 0.00025 0.00041 0.00033 -0.00027 0.00030 X9 0.00086 0.00087 -0.00267 -0.00068 0.00065 Y9 -0.00138 0.00007 0.00046 -0.00158 -0.00010 Z9 0.00058 -0.00050 0.00165 -0.00043 -0.00047 X6 Y6 Z6 X7 Y7 X6 0.27450 Y6 -0.01660 0.00243 Z6 0.13792 -0.00914 0.13293 X7 -0.01296 0.00050 0.01320 0.28378 Y7 0.00104 0.00215 -0.00076 -0.01180 0.00486 Z7 -0.01383 0.00060 0.00872 -0.13442 0.00504 X8 0.00015 -0.00004 0.00033 0.00027 -0.00003 Y8 -0.00003 -0.00031 -0.00002 0.00001 0.00106 Z8 0.00002 -0.00002 0.00031 -0.00015 0.00001 X9 0.00026 -0.00009 0.00133 0.00042 0.00003 Y9 0.00001 0.00012 0.00010 0.00003 -0.00031 Z9 -0.00070 0.00006 0.00001 -0.00012 0.00002 Z7 X8 Y8 Z8 X9 Z7 0.12606 X8 0.00177 0.04976 Y8 0.00004 0.00081 0.00482 Z8 -0.00055 -0.01594 0.01258 0.36004 X9 0.00020 0.00404 0.00021 0.00460 0.27317 Y9 0.00002 -0.00075 0.00214 -0.00017 0.01520 Z9 0.00005 -0.02245 -0.00123 -0.00828 0.13877 Y9 Z9 Y9 0.00235 Z9 0.01047 0.13437 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 173.85956 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 60 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00940 0.00000 0.00000 0.00000 0.00000 0.00940 Y1 0.00102 0.00000 0.00000 -0.00001 -0.00001 0.00101 Z1 0.00417 0.00000 0.00000 0.00000 0.00000 0.00416 X2 0.00502 0.00000 0.00000 0.00000 0.00000 0.00502 Y2 -0.00063 0.00000 0.00000 -0.00003 -0.00004 -0.00066 Z2 2.81924 0.00000 0.00000 -0.00001 0.00000 2.81923 X3 2.51879 0.00000 0.00000 0.00000 0.00000 2.51879 Y3 0.00244 0.00000 0.00000 0.00001 0.00001 0.00245 Z3 -1.27164 0.00000 0.00000 0.00001 0.00001 -1.27164 X4 -1.11874 0.00000 0.00000 -0.00001 -0.00001 -1.11874 Y4 -1.63897 0.00000 0.00000 0.00001 0.00001 -1.63897 Z4 -0.69356 0.00000 0.00000 -0.00002 -0.00002 -0.69358 X5 -1.12274 0.00000 0.00000 0.00001 0.00001 -1.12273 Y5 1.64094 0.00000 0.00000 0.00001 0.00001 1.64094 Z5 -0.68709 0.00000 0.00000 0.00002 0.00002 -0.68707 X6 1.76060 0.00000 0.00000 0.00002 0.00002 1.76062 Y6 -0.11050 0.00000 0.00001 0.00033 0.00034 -0.11016 Z6 3.90138 0.00000 0.00000 0.00003 0.00003 3.90141 X7 -1.78122 0.00000 0.00000 0.00000 0.00000 -1.78122 Y7 0.07149 0.00000 0.00000 0.00011 0.00011 0.07160 Z7 3.85010 0.00000 0.00000 0.00000 0.00000 3.85009 X8 2.63143 0.00000 0.00000 0.00001 0.00001 2.63145 Y8 -0.06859 0.00000 0.00000 -0.00016 -0.00016 -0.06875 Z8 -3.33085 0.00000 0.00000 0.00001 0.00001 -3.33083 X9 4.27738 0.00000 0.00000 -0.00001 -0.00001 4.27737 Y9 0.10959 0.00000 -0.00001 0.00019 0.00018 0.10977 Z9 -0.19445 0.00000 0.00000 0.00000 0.00000 -0.19446 Item Value Threshold Pt 5 Converged? Maximum Force 0.000003 0.000225 YES RMS Force 0.000001 0.000150 YES Maximum Displacement 0.000340 0.000900 YES RMS Displacement 0.000084 0.000600 YES Predicted change in energy=-3.468335D-10 Optimization completed. -- Optimized point # 5 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.005 -DE/DX = 0.0 ! ! Y1 0.0005 -DE/DX = 0.0 ! ! Z1 0.0022 -DE/DX = 0.0 ! ! X2 0.0027 -DE/DX = 0.0001 ! ! Y2 -0.0004 -DE/DX = 0.0 ! ! Z2 1.4919 -DE/DX = 0.0 ! ! X3 1.3329 -DE/DX = 0.0 ! ! Y3 0.0013 -DE/DX = 0.0 ! ! Z3 -0.6729 -DE/DX = 0.0 ! ! X4 -0.592 -DE/DX = 0.0 ! ! Y4 -0.8673 -DE/DX = 0.0 ! ! Z4 -0.367 -DE/DX = 0.0 ! ! X5 -0.5941 -DE/DX = 0.0 ! ! Y5 0.8684 -DE/DX = 0.0 ! ! Z5 -0.3636 -DE/DX = 0.0 ! ! X6 0.9317 -DE/DX = -0.0001 ! ! Y6 -0.0583 -DE/DX = 0.0 ! ! Z6 2.0645 -DE/DX = 0.0 ! ! X7 -0.9426 -DE/DX = 0.0001 ! ! Y7 0.0379 -DE/DX = 0.0 ! ! Z7 2.0374 -DE/DX = 0.0 ! ! X8 1.3925 -DE/DX = 0.0 ! ! Y8 -0.0364 -DE/DX = 0.0 ! ! Z8 -1.7626 -DE/DX = 0.0 ! ! X9 2.2635 -DE/DX = 0.0 ! ! Y9 0.0581 -DE/DX = 0.0 ! ! Z9 -0.1029 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.01193 NET REACTION COORDINATE UP TO THIS POINT = 0.20001 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 4 Minimum found on this side of the potential ---------------------------------------------------------------------- Summary of reaction path following: (Int. Coord: Angstroms, and Degrees) ---------------------------------------------------------------------- ENERGY RX.COORD X1 Y1 Z1 1 -117.80316 -0.20001 0.00498 0.00053 0.00220 2 -117.80316 -0.17315 0.00511 0.00053 0.00228 3 -117.80316 -0.14951 0.00497 0.00052 0.00224 4 -117.80315 -0.09955 0.00498 0.00050 0.00244 5 -117.80315 -0.04972 0.00479 0.00048 0.00268 6 -117.80315 0.00000 0.00454 0.00045 0.00278 X2 Y2 Z2 X3 Y3 1 0.00265 -0.00035 1.49187 1.33289 0.00130 2 0.00275 -0.00028 1.49188 1.33274 0.00123 3 0.00279 -0.00021 1.49188 1.33275 0.00116 4 0.00309 -0.00003 1.49206 1.33244 0.00100 5 0.00383 0.00014 1.49230 1.33187 0.00083 6 0.00439 0.00032 1.49243 1.33150 0.00067 Z3 X4 Y4 Z4 X5 1 -0.67292 -0.59201 -0.86730 -0.36703 -0.59412 2 -0.67305 -0.59223 -0.86730 -0.36650 -0.59413 3 -0.67301 -0.59236 -0.86730 -0.36652 -0.59406 4 -0.67340 -0.59277 -0.86730 -0.36570 -0.59396 5 -0.67390 -0.59344 -0.86732 -0.36469 -0.59412 6 -0.67414 -0.59400 -0.86737 -0.36396 -0.59418 Y5 Z5 X6 Y6 Z6 1 0.86835 -0.36358 0.93168 -0.05829 2.06454 2 0.86833 -0.36340 0.93129 -0.05156 2.06520 3 0.86832 -0.36376 0.93220 -0.04573 2.06470 4 0.86826 -0.36382 0.93314 -0.03004 2.06487 5 0.86823 -0.36368 0.93459 -0.01459 2.06455 6 0.86819 -0.36385 0.93575 0.00103 2.06386 X7 Y7 Z7 X8 Y8 1 -0.94258 0.03789 2.03738 1.39250 -0.03638 2 -0.94257 0.03355 2.03709 1.39204 -0.03208 3 -0.94261 0.02976 2.03742 1.39213 -0.02836 4 -0.94252 0.01966 2.03769 1.39113 -0.01839 5 -0.94159 0.00972 2.03854 1.38990 -0.00862 6 -0.94067 -0.00029 2.03934 1.38935 0.00123 Z8 X9 Y9 Z9 1 -1.76260 2.26348 0.05809 -0.10290 2 -1.76279 2.26359 0.05147 -0.10316 3 -1.76291 2.26371 0.04576 -0.10265 4 -1.76356 2.26401 0.03039 -0.10304 5 -1.76422 2.26393 0.01529 -0.10377 6 -1.76451 2.26369 0.00004 -0.10407 ---------------------------------------------------------------------- Total number of gradient calculations: 13 Total number of points: 5 Average number of gradient calculations: 2.60000 ---------------------------------------------------------------------- IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Leave Link 115 at Fri Mar 20 15:19:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 0.004975 0.000535 0.002202 2 2 C 0 0.002654 -0.000351 1.491874 3 3 C 0 1.332885 0.001297 -0.672920 4 4 H 0 -0.592014 -0.867305 -0.367026 5 5 H 0 -0.594124 0.868351 -0.363582 6 6 H 0 0.931680 -0.058295 2.064537 7 7 H 0 -0.942580 0.037890 2.037381 8 8 H 0 1.392502 -0.036380 -1.762601 9 9 H 0 2.263485 0.058087 -0.102902 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004975 0.000535 0.002202 2 6 0 0.002654 -0.000351 1.491874 3 6 0 1.332885 0.001297 -0.672920 4 1 0 -0.592014 -0.867305 -0.367026 5 1 0 -0.594124 0.868351 -0.363582 6 1 0 0.931680 -0.058295 2.064537 7 1 0 -0.942580 0.037890 2.037381 8 1 0 1.392502 -0.036380 -1.762601 9 1 0 2.263485 0.058087 -0.102902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489673 0.000000 3 C 1.489677 2.540836 0.000000 4 H 1.116186 2.135590 2.133841 0.000000 5 H 1.116164 2.133894 2.135612 1.735660 0.000000 6 H 2.261740 1.092881 2.767343 2.981382 3.013721 7 H 2.245264 1.092021 3.539042 2.592961 2.564315 8 H 2.245244 3.539008 1.091960 2.564443 2.592773 9 H 2.261686 2.767323 1.092777 3.013301 2.981679 6 7 8 9 6 H 0.000000 7 H 1.876923 0.000000 8 H 3.854844 4.460716 0.000000 9 H 2.546574 3.854876 1.876735 0.000000 Interatomic angles: C2-C1-C3=117.0385 C2-C1-H4=109.2383 C3-C1-H4=109.1019 C2-H4-C3= 73.0428 C2-C1-H5=109.1075 C3-C1-H5=109.2411 C2-H5-C3= 73.0413 H4-C1-H5=102.0651 C2-H5-H4= 66.0643 C3-H4-H5= 66.0664 C1-C2-H6=121.5136 C3-C1-H6= 92.7524 C3-C2-H6= 90.082 H4-C1-H6=120.0364 H4-C2-H6=132.1666 H4-C3-H6= 73.659 H5-C1-H6=122.6135 H5-C2-H6=135.6384 H5-C3-H6= 74.6118 H5-H4-H6= 74.1958 C1-C2-H7=120.0573 C3-C1-H7=141.9045 C3-C2-H7=151.4923 H4-C1-H7= 94.9945 H4-C2-H7=102.0056 C3-H4-H7= 96.476 H5-C1-H7= 93.3018 H5-C2-H7=100.2549 C3-H5-H7= 97.2819 H4-H5-H7= 71.2264 C1-H7-H6= 65.8477 H6-C2-H7=118.4184 C3-H6-H7= 97.4324 H4-H7-H6= 81.9822 H5-H7-H6= 83.9411 C2-C1-H8=141.9033 C1-C3-H8=120.0598 C2-C3-H8=151.4958 H4-C1-H8= 93.3097 C2-H4-H8= 97.2773 H4-C3-H8=100.2684 H5-C1-H8= 94.985 C2-H5-H8= 96.479 H5-C3-H8=101.9944 H5-H4-H8= 71.2163 H6-C1-H8=117.5863 H6-C3-H8=173.8836 H6-H4-H8= 87.7318 H6-H5-H8= 86.5326 H7-C1-H8=166.7927 H7-H4-H8=119.745 H7-H5-H8=119.7571 C2-C1-H9= 92.7537 C1-C3-H9=121.5164 C2-C3-H9= 90.0832 H4-C1-H9=122.5821 H4-C2-H9= 74.5998 H4-C3-H9=135.609 H5-C1-H9=120.0649 H5-C2-H9= 73.6676 H5-C3-H9=132.2026 H4-H5-H9= 74.1727 H6-C1-H9= 68.5235 C2-H6-H9= 89.7802 C3-H9-H6= 89.7837 H4-H6-H9= 65.5135 H5-H9-H6= 65.5193 H7-C1-H9=117.5894 H7-C2-H9=173.8784 H7-H4-H9= 86.5391 H7-H5-H9= 87.7287 H7-H6-H9=120.5028 C1-H8-H9= 65.849 C2-H9-H8= 97.4365 H8-C3-H9=118.4137 H4-H8-H9= 83.9259 H5-H8-H9= 82.0013 H6-H9-H8=120.5093 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3332166 9.4378899 7.9366760 Leave Link 202 at Fri Mar 20 15:19:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20009 -10.19059 -10.17672 -0.77967 -0.65043 Alpha occ. eigenvalues -- -0.56783 -0.45162 -0.42038 -0.41485 -0.36360 Alpha occ. eigenvalues -- -0.35671 -0.20176 Alpha virt. eigenvalues -- -0.04622 0.07166 0.09421 0.10991 0.13072 Alpha virt. eigenvalues -- 0.13954 0.16028 0.22540 0.29816 0.40579 Alpha virt. eigenvalues -- 0.42841 0.48340 0.48543 0.50864 0.53807 Alpha virt. eigenvalues -- 0.56079 0.56971 0.63823 0.64466 0.66252 Alpha virt. eigenvalues -- 0.66305 0.68089 0.70056 0.85701 0.86869 Alpha virt. eigenvalues -- 0.91222 0.94689 0.97208 1.01716 1.27214 Alpha virt. eigenvalues -- 1.30741 1.35560 1.38615 1.41240 1.45316 Alpha virt. eigenvalues -- 1.46461 1.48957 1.57880 1.58075 1.65082 Alpha virt. eigenvalues -- 1.66495 1.69483 1.72494 1.77578 1.79105 Alpha virt. eigenvalues -- 1.86729 1.87242 1.97154 2.02909 2.05790 Alpha virt. eigenvalues -- 2.16138 2.17243 2.21218 2.23993 2.38307 Alpha virt. eigenvalues -- 2.49000 2.51669 2.57294 2.57961 2.82031 Beta occ. eigenvalues -- -10.20009 -10.19057 -10.17674 -0.77967 -0.65044 Beta occ. eigenvalues -- -0.56783 -0.45162 -0.42038 -0.41485 -0.36360 Beta occ. eigenvalues -- -0.35671 -0.20176 Beta virt. eigenvalues -- -0.04622 0.07166 0.09422 0.10990 0.13072 Beta virt. eigenvalues -- 0.13954 0.16028 0.22540 0.29816 0.40579 Beta virt. eigenvalues -- 0.42841 0.48341 0.48545 0.50862 0.53807 Beta virt. eigenvalues -- 0.56079 0.56970 0.63823 0.64466 0.66253 Beta virt. eigenvalues -- 0.66305 0.68089 0.70056 0.85701 0.86869 Beta virt. eigenvalues -- 0.91222 0.94689 0.97209 1.01715 1.27214 Beta virt. eigenvalues -- 1.30741 1.35562 1.38612 1.41239 1.45317 Beta virt. eigenvalues -- 1.46462 1.48956 1.57877 1.58077 1.65083 Beta virt. eigenvalues -- 1.66496 1.69483 1.72494 1.77577 1.79106 Beta virt. eigenvalues -- 1.86731 1.87242 1.97152 2.02909 2.05790 Beta virt. eigenvalues -- 2.16138 2.17243 2.21219 2.23991 2.38307 Beta virt. eigenvalues -- 2.49001 2.51669 2.57297 2.57957 2.82030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.504805 0.444241 0.444249 0.367037 0.367049 -0.034040 2 C 0.444241 4.977629 -0.052636 -0.036147 -0.033177 0.396150 3 C 0.444249 -0.052636 4.977476 -0.033190 -0.036124 -0.009871 4 H 0.367037 -0.036147 -0.033190 0.699588 -0.039399 0.004596 5 H 0.367049 -0.033177 -0.036124 -0.039399 0.699573 0.005603 6 H -0.034040 0.396150 -0.009871 0.004596 0.005603 0.651430 7 H -0.012135 0.375453 0.005442 -0.002813 -0.004103 -0.044634 8 H -0.012138 0.005443 0.375460 -0.004092 -0.002823 0.000372 9 H -0.034036 -0.009872 0.396169 0.005597 0.004604 0.004506 7 8 9 1 C -0.012135 -0.012138 -0.034036 2 C 0.375453 0.005443 -0.009872 3 C 0.005442 0.375460 0.396169 4 H -0.002813 -0.004092 0.005597 5 H -0.004103 -0.002823 0.004604 6 H -0.044634 0.000372 0.004506 7 H 0.662940 -0.000408 0.000372 8 H -0.000408 0.662976 -0.044648 9 H 0.000372 -0.044648 0.651473 Mulliken atomic charges: 1 1 C -0.035032 2 C -0.067084 3 C -0.066974 4 H 0.038823 5 H 0.038797 6 H 0.025889 7 H 0.019886 8 H 0.019859 9 H 0.025837 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042588 2 C -0.021310 3 C -0.021279 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000006 -0.039613 0.039612 0.000118 -0.000121 -0.000183 2 C -0.039613 1.121891 -0.000002 -0.027960 -0.023515 0.006600 3 C 0.039612 -0.000002 -1.121875 0.023535 0.027939 0.000564 4 H 0.000118 -0.027960 0.023535 0.009293 0.000002 -0.000001 5 H -0.000121 -0.023515 0.027939 0.000002 -0.009292 -0.000278 6 H -0.000183 0.006600 0.000564 -0.000001 -0.000278 -0.050413 7 H -0.002050 0.008539 -0.000178 0.000145 -0.000023 0.003356 8 H 0.002050 0.000178 -0.008543 0.000030 -0.000152 -0.000035 9 H 0.000183 -0.000563 -0.006604 0.000279 0.000000 0.000000 7 8 9 1 C -0.002050 0.002050 0.000183 2 C 0.008539 0.000178 -0.000563 3 C -0.000178 -0.008543 -0.006604 4 H 0.000145 0.000030 0.000279 5 H -0.000023 -0.000152 0.000000 6 H 0.003356 -0.000035 0.000000 7 H -0.049089 0.000000 0.000035 8 H 0.000000 0.049090 -0.003356 9 H 0.000035 -0.003356 0.050415 Mulliken atomic spin densities: 1 1 C 0.000001 2 C 1.045556 3 C -1.045552 4 H 0.005441 5 H -0.005440 6 H -0.040389 7 H -0.039266 8 H 0.039263 9 H 0.040386 Sum of Mulliken spin densities= 0.00000 APT atomic charges: 1 1 C 0.058845 2 C -0.024760 3 C -0.024800 4 H -0.030616 5 H -0.030584 6 H 0.018706 7 H 0.007249 8 H 0.007261 9 H 0.018699 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002355 2 C 0.001195 3 C 0.001160 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 222.7162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3316 Y= 0.0001 Z= -0.2037 Tot= 0.3892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6765 YY= -21.7317 ZZ= -20.0751 XY= -0.0122 XZ= 0.3935 YZ= 0.0198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8179 YY= -1.2373 ZZ= 0.4194 XY= -0.0122 XZ= 0.3935 YZ= 0.0198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.2082 YYY= -0.0305 ZZZ= -17.7950 XYY= -10.7379 XXY= 0.1571 XXZ= -3.4858 XZZ= -8.5354 YZZ= -0.1737 YYZ= -6.5800 XYZ= -0.0841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.8870 YYYY= -30.4873 ZZZZ= -157.8669 XXXY= 0.3773 XXXZ= 21.6526 YYYX= 0.0015 YYYZ= -0.0267 ZZZX= 17.9194 ZZZY= 0.0078 XXYY= -27.5820 XXZZ= -44.1345 YYZZ= -35.4347 XXYZ= 0.0489 YYXZ= 7.7718 ZZXY= -0.4252 N-N= 6.906038138018D+01 E-N=-4.102508402624D+02 KE= 1.168066357735D+02 Exact polarizability: 36.213 -0.120 21.884 -2.626 0.185 38.874 Approx polarizability: 46.279 -0.180 30.327 -0.808 0.281 47.097 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00058 0.00021 0.00020 2 C(13) 0.12398 69.69098 24.86747 23.24641 3 C(13) -0.12396 -69.67874 -24.86311 -23.24233 4 H(1) 0.00247 5.51880 1.96925 1.84087 5 H(1) -0.00247 -5.52022 -1.96975 -1.84135 6 H(1) -0.01310 -29.27019 -10.44433 -9.76348 7 H(1) -0.01261 -28.18369 -10.05664 -9.40107 8 H(1) 0.01261 28.18245 10.05620 9.40065 9 H(1) 0.01310 29.26889 10.44387 9.76305 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.024008 -0.000007 0.024015 2 Atom -0.529974 1.080756 -0.550783 3 Atom 0.539869 -1.080966 0.541097 4 Atom -0.019952 -0.000024 0.019976 5 Atom -0.019614 0.000026 0.019589 6 Atom 0.040413 0.003520 -0.043933 7 Atom 0.039914 0.000158 -0.040072 8 Atom 0.070602 -0.000165 -0.070437 9 Atom -0.027435 -0.003515 0.030951 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001358 0.012160 0.000847 2 Atom 0.081655 0.008382 0.010934 3 Atom 0.045349 -0.013260 0.066652 4 Atom -0.004254 0.009659 0.007015 5 Atom 0.004342 0.010379 -0.006972 6 Atom -0.002688 0.067155 -0.003287 7 Atom -0.000915 -0.058111 0.003037 8 Atom 0.002239 0.002155 -0.002156 9 Atom -0.004039 -0.073749 -0.000855 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0270 -3.618 -1.291 -1.207 0.9720 -0.0417 -0.2312 1 C(13) Bbb 0.0000 -0.001 0.000 0.000 0.0308 0.9982 -0.0508 Bcc 0.0270 3.619 1.291 1.207 0.2329 0.0422 0.9716 Baa -0.5539 -74.334 -26.524 -24.795 -0.3665 0.0121 0.9303 2 C(13) Bbb -0.5310 -71.258 -25.427 -23.769 0.9290 -0.0496 0.3666 Bcc 1.0850 145.592 51.951 48.564 0.0505 0.9987 0.0069 Baa -1.0850 -145.596 -51.952 -48.566 -0.0282 0.9988 -0.0412 3 C(13) Bbb 0.5310 71.260 25.427 23.770 0.7468 0.0484 0.6633 Bcc 0.5540 74.336 26.525 24.796 -0.6644 0.0120 0.7473 Baa -0.0236 -12.590 -4.492 -4.200 0.9381 0.2428 -0.2470 4 H(1) Bbb -0.0001 -0.053 -0.019 -0.018 -0.2921 0.9379 -0.1872 Bcc 0.0237 12.643 4.511 4.217 0.1862 0.2478 0.9507 Baa -0.0237 -12.647 -4.513 -4.218 0.9322 -0.2480 -0.2634 5 H(1) Bbb 0.0001 0.054 0.019 0.018 0.2993 0.9378 0.1761 Bcc 0.0236 12.592 4.493 4.200 0.2034 -0.2431 0.9485 Baa -0.0811 -43.265 -15.438 -14.432 -0.4833 0.0187 0.8752 6 H(1) Bbb 0.0033 1.782 0.636 0.594 0.0555 0.9984 0.0093 Bcc 0.0777 41.483 14.802 13.837 0.8737 -0.0531 0.4836 Baa -0.0707 -37.719 -13.459 -12.582 0.4647 -0.0319 0.8849 7 H(1) Bbb 0.0002 0.086 0.031 0.029 0.0428 0.9990 0.0136 Bcc 0.0705 37.634 13.429 12.553 0.8845 -0.0316 -0.4655 Baa -0.0705 -37.636 -13.429 -12.554 -0.0158 0.0311 0.9994 8 H(1) Bbb -0.0002 -0.088 -0.031 -0.029 -0.0307 0.9990 -0.0316 Bcc 0.0707 37.724 13.461 12.583 0.9994 0.0311 0.0148 Baa -0.0778 -41.487 -14.804 -13.839 0.8262 0.0514 0.5610 9 H(1) Bbb -0.0033 -1.786 -0.637 -0.596 -0.0321 0.9985 -0.0442 Bcc 0.0811 43.273 15.441 14.434 -0.5624 0.0185 0.8267 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 20 15:19:57 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30462431D-01-2.12214282D-04-8.01756346D-02 Polarizability= 3.62132700D+01-1.19634684D-01 2.18844427D+01 -2.62619675D+00 1.84745708D-01 3.88735990D+01 Full mass-weighted force constant matrix: Low frequencies --- -105.9585 -27.4404 -0.0008 -0.0007 0.0004 6.8889 Low frequencies --- 13.0496 143.6098 365.9945 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3647457 35.0706767 0.2025984 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -105.9365 143.6017 365.9895 Red. masses -- 1.0090 1.1327 2.0335 Frc consts -- 0.0067 0.0138 0.1605 IR Inten -- 0.0079 19.0490 0.4172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.05 0.00 0.16 0.00 0.10 2 6 0.00 0.01 0.00 0.00 -0.07 0.00 -0.14 0.00 0.10 3 6 0.00 -0.01 0.00 0.00 -0.07 0.00 0.02 0.00 -0.17 4 1 -0.01 0.00 0.02 -0.17 0.23 -0.11 0.13 0.02 0.08 5 1 0.01 0.00 -0.02 0.18 0.23 0.11 0.14 -0.02 0.08 6 1 0.03 0.59 0.01 0.03 0.56 0.01 -0.33 -0.02 0.40 7 1 -0.02 -0.38 -0.01 -0.01 -0.30 0.00 -0.32 0.01 -0.22 8 1 -0.01 0.39 -0.02 0.00 -0.30 0.01 -0.34 0.00 -0.19 9 1 0.02 -0.59 0.02 -0.02 0.55 -0.03 0.21 0.02 -0.48 4 5 6 A A A Frequencies -- 414.9285 417.8792 784.2417 Red. masses -- 1.2765 1.1033 1.7830 Frc consts -- 0.1295 0.1135 0.6461 IR Inten -- 1.8968 63.4994 1.8826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.22 0.00 2 6 -0.01 -0.10 0.00 0.00 0.07 0.00 -0.01 -0.10 0.00 3 6 0.00 0.12 -0.01 0.00 0.04 0.00 0.01 -0.10 0.01 4 1 0.06 0.00 -0.07 0.07 -0.04 0.07 0.52 -0.29 0.29 5 1 -0.06 -0.01 0.07 -0.08 -0.04 -0.06 -0.49 -0.29 -0.34 6 1 0.01 0.34 0.01 -0.01 -0.30 -0.01 0.04 0.11 -0.07 7 1 0.02 0.45 0.00 -0.03 -0.73 -0.01 0.03 0.06 0.06 8 1 0.02 -0.68 0.02 0.01 -0.55 0.02 -0.07 0.06 0.00 9 1 0.02 -0.43 0.01 0.01 -0.18 0.00 0.04 0.11 -0.06 7 8 9 A A A Frequencies -- 890.0617 897.6939 1109.9901 Red. masses -- 1.1607 2.5573 1.1558 Frc consts -- 0.5417 1.2142 0.8390 IR Inten -- 0.0390 0.7783 1.0220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.13 0.00 0.08 0.07 0.00 0.04 2 6 -0.07 0.01 -0.02 0.10 0.00 -0.23 -0.04 -0.04 -0.02 3 6 0.05 0.01 0.07 -0.16 0.00 0.18 -0.04 0.04 -0.02 4 1 0.08 0.02 -0.23 0.09 0.01 0.06 -0.31 0.02 0.59 5 1 0.17 0.02 -0.17 0.07 -0.02 0.08 0.39 -0.02 -0.54 6 1 0.18 -0.02 -0.44 -0.11 0.01 0.09 0.07 -0.01 -0.20 7 1 0.17 -0.01 0.40 -0.14 0.01 -0.64 0.04 0.02 0.10 8 1 -0.47 -0.02 0.04 -0.59 -0.01 0.17 0.11 -0.02 -0.01 9 1 0.31 -0.02 -0.37 -0.01 -0.01 -0.10 -0.14 0.01 0.15 10 11 12 A A A Frequencies -- 1129.1468 1129.7591 1334.3345 Red. masses -- 1.6366 1.8699 1.6800 Frc consts -- 1.2294 1.4062 1.7624 IR Inten -- 3.5640 0.1139 1.4602 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.11 -0.11 0.00 0.15 -0.12 0.00 0.20 2 6 -0.10 0.03 -0.06 -0.02 0.00 -0.14 0.05 0.00 -0.02 3 6 -0.08 -0.03 -0.06 0.15 0.00 -0.03 0.00 0.00 -0.05 4 1 0.28 0.05 -0.25 -0.34 0.00 0.52 0.31 0.00 -0.51 5 1 -0.14 -0.05 0.43 -0.29 0.01 0.47 0.30 0.00 -0.51 6 1 0.15 0.00 -0.48 0.03 0.00 -0.25 0.04 0.00 -0.03 7 1 0.09 -0.01 0.24 -0.04 0.01 -0.18 -0.11 0.01 -0.32 8 1 0.27 0.02 -0.04 0.14 0.01 -0.04 0.34 0.01 -0.04 9 1 -0.32 0.01 0.33 0.27 0.00 -0.19 0.01 0.00 -0.05 13 14 15 A A A Frequencies -- 1386.0157 1427.6560 1449.2009 Red. masses -- 1.0556 1.2747 1.1774 Frc consts -- 1.1948 1.5308 1.4569 IR Inten -- 6.7436 0.1307 0.0658 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.03 -0.04 0.00 0.06 -0.02 0.00 -0.02 2 6 0.01 0.00 0.01 0.01 0.00 -0.10 0.00 0.00 0.09 3 6 0.02 0.00 0.00 0.09 0.00 -0.05 0.08 0.00 -0.03 4 1 -0.47 0.45 -0.28 0.04 0.00 -0.06 0.00 -0.03 0.00 5 1 -0.46 -0.45 -0.28 0.04 0.00 -0.06 0.00 0.03 0.00 6 1 0.00 0.00 0.02 -0.29 0.01 0.41 0.29 -0.01 -0.39 7 1 -0.01 0.00 -0.03 0.27 -0.02 0.36 -0.29 0.02 -0.44 8 1 -0.03 0.00 0.00 -0.47 -0.02 -0.08 -0.50 -0.02 -0.06 9 1 0.01 0.00 0.00 -0.24 0.01 0.47 -0.20 0.01 0.41 16 17 18 A A A Frequencies -- 2899.1550 2910.2466 3139.5487 Red. masses -- 1.0925 1.0600 1.0509 Frc consts -- 5.4103 5.2896 6.1031 IR Inten -- 23.2081 23.0461 17.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.06 0.00 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.02 4 1 0.39 0.54 0.24 0.35 0.56 0.22 0.00 0.00 0.00 5 1 -0.38 0.53 -0.24 0.36 -0.57 0.22 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.48 -0.03 0.28 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.46 0.02 0.25 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.44 9 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.39 -0.02 -0.25 19 20 21 A A A Frequencies -- 3142.0357 3251.5206 3252.2821 Red. masses -- 1.0517 1.1193 1.1186 Frc consts -- 6.1176 6.9721 6.9710 IR Inten -- 4.2386 8.2703 15.0512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.04 -0.09 0.00 0.00 0.05 0.00 0.00 3 6 0.04 0.00 -0.02 0.02 0.00 0.04 0.04 0.00 0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 6 1 -0.40 0.02 -0.24 0.51 -0.03 0.32 -0.26 0.02 -0.17 7 1 0.39 -0.02 -0.22 0.56 -0.02 -0.33 -0.28 0.01 0.17 8 1 -0.02 0.02 0.53 0.02 -0.01 -0.33 0.04 -0.02 -0.64 9 1 -0.47 -0.03 -0.30 -0.26 -0.02 -0.16 -0.52 -0.03 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 47.08035 191.22296 227.39258 X -0.52354 0.85200 0.00015 Y -0.00008 -0.00022 1.00000 Z 0.85200 0.52354 0.00018 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.83970 0.45295 0.38090 Rotational constants (GHZ): 38.33322 9.43789 7.93668 1 imaginary frequencies ignored. Zero-point vibrational energy 188264.0 (Joules/Mol) 44.99618 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 206.61 526.58 596.99 601.23 1128.35 (Kelvin) 1280.60 1291.58 1597.03 1624.59 1625.47 1919.81 1994.17 2054.08 2085.07 4171.23 4187.19 4517.10 4520.68 4678.21 4679.30 Zero-point correction= 0.071706 (Hartree/Particle) Thermal correction to Energy= 0.076417 Thermal correction to Enthalpy= 0.077361 Thermal correction to Gibbs Free Energy= 0.046103 Sum of electronic and zero-point Energies= -117.731455 Sum of electronic and thermal Energies= -117.726744 Sum of electronic and thermal Enthalpies= -117.725800 Sum of electronic and thermal Free Energies= -117.757058 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.952 15.189 65.788 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.242 Vibrational 46.175 9.228 6.411 Vibration 1 0.616 1.910 2.755 Vibration 2 0.739 1.542 1.097 Vibration 3 0.778 1.438 0.909 Vibration 4 0.781 1.431 0.899 Q Log10(Q) Ln(Q) Total Bot 0.622623D-21 -21.205775 -48.828100 Total V=0 0.597886D+12 11.776619 27.116666 Vib (Bot) 0.358711D-32 -32.445256 -74.707962 Vib (Bot) 1 0.141458D+01 0.150627 0.346832 Vib (Bot) 2 0.498800D+00 -0.302073 -0.695549 Vib (Bot) 3 0.424814D+00 -0.371801 -0.856103 Vib (Bot) 4 0.420872D+00 -0.375850 -0.865427 Vib (V=0) 0.344459D+01 0.537137 1.236804 Vib (V=0) 1 0.200034D+01 0.301105 0.693319 Vib (V=0) 2 0.120626D+01 0.081441 0.187524 Vib (V=0) 3 0.115610D+01 0.062995 0.145052 Vib (V=0) 4 0.115355D+01 0.062038 0.142848 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.161966D+05 4.209424 9.692558 IRC ts1 checked article IR Spectrum 33 33 22 111 1 111 22 11 98 443 3 111 88 7 44 3 1 55 44 19 428 3 321 99 8 11 6 4 22 20 09 986 4 090 80 4 85 6 4 XX XX XX XXX X XXX X X XX X X XX X XX X X X XX X XX X X X X XX X X X X XX X X XX X X XX X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017690 0.000002418 -0.000024444 2 6 0.000051243 -0.000014340 0.000040111 3 6 0.000031854 0.000009151 0.000033870 4 1 -0.000005565 -0.000004177 0.000003406 5 1 -0.000007754 0.000003961 0.000006889 6 1 -0.000119743 -0.000046184 -0.000037835 7 1 0.000073157 0.000032846 -0.000023453 8 1 0.000005338 -0.000033436 0.000034961 9 1 -0.000046220 0.000049762 -0.000033506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119743 RMS 0.000038860 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000018( 1) 0.000002( 10) -0.000024( 19) 2 C 0.000051( 2) -0.000014( 11) 0.000040( 20) 3 C 0.000032( 3) 0.000009( 12) 0.000034( 21) 4 H -0.000006( 4) -0.000004( 13) 0.000003( 22) 5 H -0.000008( 5) 0.000004( 14) 0.000007( 23) 6 H -0.000120( 6) -0.000046( 15) -0.000038( 24) 7 H 0.000073( 7) 0.000033( 16) -0.000023( 25) 8 H 0.000005( 8) -0.000033( 17) 0.000035( 26) 9 H -0.000046( 9) 0.000050( 18) -0.000034( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000119743 RMS 0.000038860 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480038D+00 2 -0.116683D-03 0.420812D+00 3 -0.763567D-02 -0.278405D-04 0.487933D+00 4 -0.778793D-01 0.175676D-02 -0.100666D-02 0.629085D+00 5 0.260640D-02 -0.384141D-01 0.422731D-03 -0.300236D-01 0.454632D-01 6 0.724775D-02 0.833831D-03 -0.237422D+00 0.188923D-02 -0.364397D-02 7 -0.202256D+00 -0.150701D-02 0.702267D-01 -0.427943D-02 -0.328849D-03 8 -0.148452D-02 -0.384258D-01 -0.207418D-02 0.743561D-03 0.175074D-02 9 0.620773D-01 -0.112671D-02 -0.112920D+00 0.339213D-01 -0.665613D-03 10 -0.993099D-01 -0.101662D+00 -0.365056D-01 0.211131D-03 -0.561497D-03 11 -0.977862D-01 -0.175973D+00 -0.593944D-01 0.159911D-02 0.305074D-02 12 -0.378455D-01 -0.632964D-01 -0.621126D-01 -0.165068D-01 -0.187875D-01 13 -0.996624D-01 0.102335D+00 -0.376332D-01 0.792478D-04 0.886774D-03 14 0.971213D-01 -0.176008D+00 0.605636D-01 -0.129869D-02 0.263687D-02 15 -0.364104D-01 0.622557D-01 -0.618218D-01 -0.175225D-01 0.192101D-01 16 0.341985D-02 0.173379D-03 0.471196D-02 -0.266955D+00 0.157064D-01 17 -0.528412D-03 0.571907D-02 -0.341110D-03 0.164661D-01 -0.667336D-02 18 -0.211582D-01 0.170106D-02 -0.756064D-02 -0.127760D+00 0.826025D-02 19 0.360291D-02 -0.234238D-03 -0.526606D-02 -0.276331D+00 0.114795D-01 20 -0.116298D-03 -0.170521D-02 0.304076D-03 0.110442D-01 -0.827815D-02 21 0.266782D-01 -0.776379D-03 -0.675267D-02 0.123125D+00 -0.473594D-02 22 0.402417D-02 0.783132D-03 0.264960D-01 -0.549396D-02 0.153530D-03 23 -0.212142D-03 -0.169060D-02 0.236803D-03 -0.816342D-04 0.927810D-03 24 -0.548251D-02 -0.142894D-03 -0.713341D-02 0.282535D-02 -0.881504D-04 25 -0.119769D-01 -0.152757D-02 -0.133875D-01 0.156388D-02 0.813337D-04 26 0.516602D-03 0.568552D-02 0.310237D-03 -0.205911D-03 -0.463771D-03 27 0.125291D-01 0.579563D-03 0.779076D-02 0.103493D-02 0.280772D-04 6 7 8 9 10 6 0.547516D+00 7 0.375132D-02 0.565563D+00 8 -0.156463D-04 0.163271D-01 0.452993D-01 9 -0.233818D-01 0.342346D-01 0.246632D-01 0.610924D+00 10 -0.352153D-02 -0.224029D-01 -0.175209D-01 -0.615548D-02 0.116286D+00 11 -0.237727D-02 -0.723132D-03 0.264063D-02 0.179860D-02 0.107473D+00 12 -0.183131D-01 0.825559D-02 0.789570D-02 0.478642D-02 0.421391D-01 13 -0.314322D-02 -0.226045D-01 0.170008D-01 -0.499664D-02 0.712506D-02 14 0.144082D-02 0.141248D-02 0.304727D-02 -0.249045D-02 0.117279D-01 15 -0.176897D-01 0.804828D-02 -0.800080D-02 0.450940D-02 0.282101D-02 16 -0.129804D+00 0.145117D-02 -0.716545D-04 0.104583D-02 0.101573D-04 17 0.864390D-02 0.209292D-03 -0.449444D-03 0.117173D-03 -0.118735D-03 18 -0.129841D+00 -0.241353D-02 -0.569850D-04 0.225814D-02 -0.713088D-03 19 0.126010D+00 0.474104D-03 0.103795D-04 -0.196781D-03 0.324316D-03 20 -0.470337D-02 0.740822D-04 0.928625D-03 0.522126D-04 0.356717D-03 21 -0.123572D+00 -0.297155D-02 -0.176153D-03 -0.541819D-02 -0.285845D-03 22 0.508165D-04 -0.541995D-01 -0.928345D-03 0.106189D-01 0.814251D-03 23 -0.477288D-04 -0.768347D-03 -0.823825D-02 -0.117748D-01 0.876381D-03 24 0.548806D-03 0.135410D-01 -0.121579D-01 -0.345636D+00 0.262073D-03 25 -0.248049D-02 -0.261746D+00 -0.140765D-01 -0.130549D+00 -0.305775D-02 26 -0.130564D-03 -0.146956D-01 -0.655310D-02 -0.105736D-01 -0.571041D-03 27 0.215411D-02 -0.132672D+00 -0.100772D-01 -0.135122D+00 0.195938D-02 11 12 13 14 15 11 0.198777D+00 12 0.664504D-01 0.739463D-01 13 -0.117122D-01 0.275543D-02 0.116564D+00 14 -0.268101D-01 0.719372D-02 -0.107784D+00 0.198815D+00 15 -0.721807D-02 0.430299D-02 0.420328D-01 -0.659978D-01 0.737176D-01 16 0.692772D-03 0.293456D-03 0.116246D-03 -0.913501D-03 0.351073D-03 17 -0.159217D-02 -0.453017D-03 0.195847D-03 -0.139040D-02 0.538323D-03 18 0.412543D-03 -0.314684D-02 -0.738908D-03 -0.499260D-03 -0.368336D-02 19 0.412579D-04 0.483822D-03 0.414528D-03 -0.280422D-04 0.463744D-03 20 0.629215D-03 0.720604D-03 -0.582119D-03 0.665781D-03 -0.692929D-03 21 -0.509223D-03 0.632303D-03 -0.255124D-03 0.495425D-03 0.833094D-03 22 -0.442442D-03 -0.446945D-03 0.636019D-03 0.445766D-03 -0.436112D-03 23 0.661216D-03 0.210756D-03 -0.800575D-03 0.625720D-03 0.191889D-05 24 0.253976D-03 0.406076D-03 0.330467D-03 -0.272360D-03 0.299151D-03 25 0.857438D-03 0.871889D-03 -0.266851D-02 -0.683420D-03 0.652117D-03 26 -0.138347D-02 0.657448D-04 0.460736D-03 -0.158118D-02 -0.964676D-04 27 0.583461D-03 -0.501539D-03 0.164837D-02 -0.433713D-03 -0.467380D-03 16 17 18 19 20 16 0.274505D+00 17 -0.165973D-01 0.243499D-02 18 0.137922D+00 -0.914175D-02 0.132934D+00 19 -0.129571D-01 0.497288D-03 0.132017D-01 0.283784D+00 20 0.103507D-02 0.214551D-02 -0.757090D-03 -0.118046D-01 0.486376D-02 21 -0.138335D-01 0.598592D-03 0.871850D-02 -0.134424D+00 0.504437D-02 22 0.150999D-03 -0.373759D-04 0.330108D-03 0.273358D-03 -0.336471D-04 23 -0.304244D-04 -0.311652D-03 -0.156187D-04 0.521780D-05 0.106300D-02 24 0.152758D-04 -0.201651D-04 0.307934D-03 -0.153786D-03 0.126429D-04 25 0.259564D-03 -0.867425D-04 0.132982D-02 0.415184D-03 0.265475D-04 26 0.527752D-05 0.117465D-03 0.968520D-04 0.332238D-04 -0.312525D-03 27 -0.701563D-03 0.580510D-04 0.130964D-04 -0.118948D-03 0.194770D-04 21 22 23 24 25 21 0.126060D+00 22 0.177198D-02 0.497562D-01 23 0.351757D-04 0.805590D-03 0.482403D-02 24 -0.546094D-03 -0.159367D-01 0.125842D-01 0.360038D+00 25 0.195105D-03 0.403845D-02 0.205935D-03 0.459879D-02 0.273172D+00 26 0.241268D-04 -0.746209D-03 0.213873D-02 -0.169310D-03 0.152029D-01 27 0.452963D-04 -0.224481D-01 -0.123067D-02 -0.828457D-02 0.138769D+00 26 27 26 0.235232D-02 27 0.104729D-01 0.134372D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480038D+00 2 -0.778793D-01 0.629085D+00 3 -0.202256D+00 -0.427943D-02 0.565563D+00 4 -0.993099D-01 0.211131D-03 -0.224029D-01 0.116286D+00 5 -0.996624D-01 0.792478D-04 -0.226045D-01 0.712506D-02 0.116564D+00 6 0.341985D-02 -0.266955D+00 0.145117D-02 0.101573D-04 0.116246D-03 7 0.360291D-02 -0.276331D+00 0.474104D-03 0.324316D-03 0.414528D-03 8 0.402417D-02 -0.549396D-02 -0.541995D-01 0.814251D-03 0.636019D-03 9 -0.119769D-01 0.156388D-02 -0.261746D+00 -0.305775D-02 -0.266851D-02 10 -0.116683D-03 0.175676D-02 -0.150701D-02 -0.101662D+00 0.102335D+00 11 0.260640D-02 -0.300236D-01 -0.328849D-03 -0.561497D-03 0.886774D-03 12 -0.148452D-02 0.743561D-03 0.163271D-01 -0.175209D-01 0.170008D-01 13 -0.977862D-01 0.159911D-02 -0.723132D-03 0.107473D+00 -0.117122D-01 14 0.971213D-01 -0.129869D-02 0.141248D-02 0.117279D-01 -0.107784D+00 15 -0.528412D-03 0.164661D-01 0.209292D-03 -0.118735D-03 0.195847D-03 16 -0.116298D-03 0.110442D-01 0.740822D-04 0.356717D-03 -0.582119D-03 17 -0.212142D-03 -0.816342D-04 -0.768347D-03 0.876381D-03 -0.800575D-03 18 0.516602D-03 -0.205911D-03 -0.146956D-01 -0.571041D-03 0.460736D-03 19 -0.763567D-02 -0.100666D-02 0.702267D-01 -0.365056D-01 -0.376332D-01 20 0.724775D-02 0.188923D-02 0.375132D-02 -0.352153D-02 -0.314322D-02 21 0.620773D-01 0.339213D-01 0.342346D-01 -0.615548D-02 -0.499664D-02 22 -0.378455D-01 -0.165068D-01 0.825559D-02 0.421391D-01 0.275543D-02 23 -0.364104D-01 -0.175225D-01 0.804828D-02 0.282101D-02 0.420328D-01 24 -0.211582D-01 -0.127760D+00 -0.241353D-02 -0.713088D-03 -0.738908D-03 25 0.266782D-01 0.123125D+00 -0.297155D-02 -0.285845D-03 -0.255124D-03 26 -0.548251D-02 0.282535D-02 0.135410D-01 0.262073D-03 0.330467D-03 27 0.125291D-01 0.103493D-02 -0.132672D+00 0.195938D-02 0.164837D-02 6 7 8 9 10 6 0.274505D+00 7 -0.129571D-01 0.283784D+00 8 0.150999D-03 0.273358D-03 0.497562D-01 9 0.259564D-03 0.415184D-03 0.403845D-02 0.273172D+00 10 0.173379D-03 -0.234238D-03 0.783132D-03 -0.152757D-02 0.420812D+00 11 0.157064D-01 0.114795D-01 0.153530D-03 0.813337D-04 -0.384141D-01 12 -0.716545D-04 0.103795D-04 -0.928345D-03 -0.140765D-01 -0.384258D-01 13 0.692772D-03 0.412579D-04 -0.442442D-03 0.857438D-03 -0.175973D+00 14 -0.913501D-03 -0.280422D-04 0.445766D-03 -0.683420D-03 -0.176008D+00 15 -0.165973D-01 0.497288D-03 -0.373759D-04 -0.867425D-04 0.571907D-02 16 0.103507D-02 -0.118046D-01 -0.336471D-04 0.265475D-04 -0.170521D-02 17 -0.304244D-04 0.521780D-05 0.805590D-03 0.205935D-03 -0.169060D-02 18 0.527752D-05 0.332238D-04 -0.746209D-03 0.152029D-01 0.568552D-02 19 0.471196D-02 -0.526606D-02 0.264960D-01 -0.133875D-01 -0.278405D-04 20 -0.129804D+00 0.126010D+00 0.508165D-04 -0.248049D-02 0.833831D-03 21 0.104583D-02 -0.196781D-03 0.106189D-01 -0.130549D+00 -0.112671D-02 22 0.293456D-03 0.483822D-03 -0.446945D-03 0.871889D-03 -0.632964D-01 23 0.351073D-03 0.463744D-03 -0.436112D-03 0.652117D-03 0.622557D-01 24 0.137922D+00 0.132017D-01 0.330108D-03 0.132982D-02 0.170106D-02 25 -0.138335D-01 -0.134424D+00 0.177198D-02 0.195105D-03 -0.776379D-03 26 0.152758D-04 -0.153786D-03 -0.159367D-01 0.459879D-02 -0.142894D-03 27 -0.701563D-03 -0.118948D-03 -0.224481D-01 0.138769D+00 0.579563D-03 11 12 13 14 15 11 0.454632D-01 12 0.175074D-02 0.452993D-01 13 0.305074D-02 0.264063D-02 0.198777D+00 14 0.263687D-02 0.304727D-02 -0.268101D-01 0.198815D+00 15 -0.667336D-02 -0.449444D-03 -0.159217D-02 -0.139040D-02 0.243499D-02 16 -0.827815D-02 0.928625D-03 0.629215D-03 0.665781D-03 0.214551D-02 17 0.927810D-03 -0.823825D-02 0.661216D-03 0.625720D-03 -0.311652D-03 18 -0.463771D-03 -0.655310D-02 -0.138347D-02 -0.158118D-02 0.117465D-03 19 0.422731D-03 -0.207418D-02 -0.593944D-01 0.605636D-01 -0.341110D-03 20 -0.364397D-02 -0.156463D-04 -0.237727D-02 0.144082D-02 0.864390D-02 21 -0.665613D-03 0.246632D-01 0.179860D-02 -0.249045D-02 0.117173D-03 22 -0.187875D-01 0.789570D-02 0.664504D-01 0.719372D-02 -0.453017D-03 23 0.192101D-01 -0.800080D-02 -0.721807D-02 -0.659978D-01 0.538323D-03 24 0.826025D-02 -0.569850D-04 0.412543D-03 -0.499260D-03 -0.914175D-02 25 -0.473594D-02 -0.176153D-03 -0.509223D-03 0.495425D-03 0.598592D-03 26 -0.881504D-04 -0.121579D-01 0.253976D-03 -0.272360D-03 -0.201651D-04 27 0.280772D-04 -0.100772D-01 0.583461D-03 -0.433713D-03 0.580510D-04 16 17 18 19 20 16 0.486376D-02 17 0.106300D-02 0.482403D-02 18 -0.312525D-03 0.213873D-02 0.235232D-02 19 0.304076D-03 0.236803D-03 0.310237D-03 0.487933D+00 20 -0.470337D-02 -0.477288D-04 -0.130564D-03 -0.237422D+00 0.547516D+00 21 0.522126D-04 -0.117748D-01 -0.105736D-01 -0.112920D+00 -0.233818D-01 22 0.720604D-03 0.210756D-03 0.657448D-04 -0.621126D-01 -0.183131D-01 23 -0.692929D-03 0.191889D-05 -0.964676D-04 -0.618218D-01 -0.176897D-01 24 -0.757090D-03 -0.156187D-04 0.968520D-04 -0.756064D-02 -0.129841D+00 25 0.504437D-02 0.351757D-04 0.241268D-04 -0.675267D-02 -0.123572D+00 26 0.126429D-04 0.125842D-01 -0.169310D-03 -0.713341D-02 0.548806D-03 27 0.194770D-04 -0.123067D-02 0.104729D-01 0.779076D-02 0.215411D-02 21 22 23 24 25 21 0.610924D+00 22 0.478642D-02 0.739463D-01 23 0.450940D-02 0.430299D-02 0.737176D-01 24 0.225814D-02 -0.314684D-02 -0.368336D-02 0.132934D+00 25 -0.541819D-02 0.632303D-03 0.833094D-03 0.871850D-02 0.126060D+00 26 -0.345636D+00 0.406076D-03 0.299151D-03 0.307934D-03 -0.546094D-03 27 -0.135122D+00 -0.501539D-03 -0.467380D-03 0.130964D-04 0.452963D-04 26 27 26 0.360038D+00 27 -0.828457D-02 0.134372D+00 Leave Link 716 at Fri Mar 20 15:19:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) This type of calculation cannot be archived. THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 47 minutes 59.2 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 20 15:20:00 2009.