Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2423810.cx1/Gau-1631.inp -scrdir=/tmp/pbs.2423810.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 1632. 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_tschk6 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- #p irc=(reverse,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=1,42=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=2,42=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=2,42=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 15:32:35 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_tschk6.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 15:32:36 2009, MaxMem= 157286400 cpu: 0.1 (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 15:32:37 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 0.004538 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 15:32:39 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 15:32:40 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 15:32:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 15:32:42 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_tschk6.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9848 Leave Link 401 at Fri Mar 20 15:32:44 2009, MaxMem= 157286400 cpu: 0.0 (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 15:32:54 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 15:32:55 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 15:32:56 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 15:32:57 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 15:34:02 2009, MaxMem= 157286400 cpu: 63.1 (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 15:34:58 2009, MaxMem= 157286400 cpu: 54.9 (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 15:34:59 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 15:35:01 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 15:35:02 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 15:35:54 2009, MaxMem= 157286400 cpu: 51.2 (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 15:35:56 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 15:35:57 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 0.004540 0.000512 0.002781 2 2 C 0 0.004388 -0.000056 1.492429 3 3 C 0 1.331503 0.001007 -0.674139 4 4 H 0 -0.593495 -0.867279 -0.364874 5 5 H 0 -0.594686 0.868282 -0.362937 6 6 H 0 0.935764 -0.030845 2.063865 7 7 H 0 -0.940689 0.020099 2.039341 8 8 H 0 1.389343 -0.018799 -1.764522 9 9 H 0 2.263704 0.031102 -0.104054 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004540 0.000512 0.002781 2 6 0 0.004388 -0.000056 1.492429 3 6 0 1.331503 0.001007 -0.674139 4 1 0 -0.593495 -0.867279 -0.364874 5 1 0 -0.594686 0.868282 -0.362937 6 1 0 0.935764 -0.030845 2.063865 7 1 0 -0.940689 0.020099 2.039341 8 1 0 1.389343 -0.018799 -1.764522 9 1 0 2.263704 0.031102 -0.104054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489648 0.000000 3 C 1.489648 2.540719 0.000000 4 H 1.116188 2.135208 2.134288 0.000000 5 H 1.116175 2.134311 2.135232 1.735562 0.000000 6 H 2.261909 1.093137 2.766639 2.989487 3.006672 7 H 2.245311 1.092103 3.539237 2.586162 2.571007 8 H 2.245309 3.539235 1.092095 2.571104 2.586063 9 H 2.261896 2.766629 1.093115 3.006443 2.989696 6 7 8 9 6 H 0.000000 7 H 1.877304 0.000000 8 H 3.855182 4.460934 0.000000 9 H 2.543056 3.855178 1.877272 0.000000 Interatomic angles: C2-C1-C3=117.0332 C2-C1-H4=109.2101 C3-C1-H4=109.1384 C2-H4-C3= 73.0376 C2-C1-H5=109.141 C3-C1-H5=109.2127 C2-H5-C3= 73.0366 H4-C1-H5=102.0563 C2-H5-H4= 66.0419 C3-H4-H5= 66.0433 C1-C2-H6=121.5117 C3-C1-H6= 92.7133 C3-C2-H6= 90.0422 H4-C1-H6=120.66 H4-C2-H6=132.9882 H4-C3-H6= 73.9128 H5-C1-H6=122.03 H5-C2-H6=134.8327 H5-C3-H6= 74.4192 H5-H4-H6= 73.7191 C1-C2-H7=120.0575 C3-C1-H7=141.9217 C3-C2-H7=151.5281 H4-C1-H7= 94.588 H4-C2-H7=101.5832 C3-H4-H7= 96.6729 H5-C1-H7= 93.6926 H5-C2-H7=100.657 C3-H5-H7= 97.0991 H4-H5-H7= 70.806 C1-H7-H6= 65.8469 H6-C2-H7=118.4277 C3-H6-H7= 97.4542 H4-H7-H6= 82.452 H5-H7-H6= 83.491 C2-C1-H8=141.9217 C1-C3-H8=120.0579 C2-C3-H8=151.5289 H4-C1-H8= 93.698 C2-H4-H8= 97.0968 H4-C3-H8=100.665 H5-C1-H8= 94.5826 C2-H5-H8= 96.6752 H5-C3-H8=101.5756 H5-H4-H8= 70.7999 H6-C1-H8=117.5931 H6-C3-H8=174.5412 H6-H4-H8= 87.4454 H6-H5-H8= 86.81 H7-C1-H8=166.8168 H7-H4-H8=119.7607 H7-H5-H8=119.7682 C2-C1-H9= 92.7134 C1-C3-H9=121.5122 C2-C3-H9= 90.0421 H4-C1-H9=122.0117 H4-C2-H9= 74.4128 H4-C3-H9=134.8132 H5-C1-H9=120.6783 H5-C2-H9= 73.919 H5-C3-H9=133.0088 H4-H5-H9= 73.7051 H6-C1-H9= 68.4092 C2-H6-H9= 89.9191 C3-H9-H6= 89.9202 H4-H6-H9= 65.2508 H5-H9-H6= 65.2532 H7-C1-H9=117.5934 H7-C2-H9=174.5399 H7-H4-H9= 86.8129 H7-H5-H9= 87.4426 H7-H6-H9=120.6737 C1-H8-H9= 65.847 C2-H9-H8= 97.4553 H8-C3-H9=118.427 H4-H8-H9= 83.4806 H5-H8-H9= 82.4628 H6-H9-H8=120.6753 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3270848 9.4399679 7.9361163 Leave Link 202 at Fri Mar 20 15:35:58 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 69.0590974140 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 15:36:00 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 15:36:01 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 15:36:02 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= -117.832659817032 Leave Link 401 at Fri Mar 20 15:36:04 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= -117.802869569325 DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802869569325 IErMin= 1 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 3.72D-04 BMatP= 3.72D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-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=3.12D-04 MaxDP=6.80D-03 OVMax= 7.92D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803108188258 Delta-E= -0.000238618933 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803108188258 IErMin= 2 ErrMin= 1.76D-04 ErrMax= 1.76D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 3.72D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: -0.129D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+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=7.12D-05 MaxDP=1.09D-03 DE=-2.39D-04 OVMax= 1.97D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803121663273 Delta-E= -0.000013475015 Rises=F Damp=F DIIS: error= 5.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803121663273 IErMin= 3 ErrMin= 5.69D-05 ErrMax= 5.69D-05 EMaxC= 1.00D-01 BMatC= 7.18D-07 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-01-0.297D+00 0.128D+01 Coeff: 0.144D-01-0.297D+00 0.128D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=4.04D-04 DE=-1.35D-05 OVMax= 5.48D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803122414268 Delta-E= -0.000000750995 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803122414268 IErMin= 4 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 7.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-01-0.174D+00 0.562D+00 0.600D+00 Coeff: 0.114D-01-0.174D+00 0.562D+00 0.600D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=7.81D-05 DE=-7.51D-07 OVMax= 8.70D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803154260439 Delta-E= -0.000031846172 Rises=F Damp=F DIIS: error= 8.41D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803154260439 IErMin= 1 ErrMin= 8.41D-06 ErrMax= 8.41D-06 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 2.42D-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=3.72D-06 MaxDP=7.81D-05 DE=-3.18D-05 OVMax= 5.63D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803154266279 Delta-E= -0.000000005839 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803154266279 IErMin= 2 ErrMin= 6.50D-06 ErrMax= 6.50D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 2.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D+00 0.638D+00 Coeff: 0.362D+00 0.638D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=8.56D-07 MaxDP=2.04D-05 DE=-5.84D-09 OVMax= 1.92D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803154268869 Delta-E= -0.000000002590 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803154268869 IErMin= 3 ErrMin= 2.30D-06 ErrMax= 2.30D-06 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-01 0.236D+00 0.800D+00 Coeff: -0.365D-01 0.236D+00 0.800D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=5.86D-06 DE=-2.59D-09 OVMax= 7.10D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803154269241 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803154269241 IErMin= 4 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 9.73D-12 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-02 0.227D-02 0.486D-01 0.956D+00 Coeff: -0.677D-02 0.227D-02 0.486D-01 0.956D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.34D-08 MaxDP=7.22D-07 DE=-3.72D-10 OVMax= 1.19D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803154269246 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803154269246 IErMin= 5 ErrMin= 1.26D-07 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 3.54D-12 BMatP= 9.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-02-0.302D-01-0.847D-01 0.351D+00 0.762D+00 Coeff: 0.190D-02-0.302D-01-0.847D-01 0.351D+00 0.762D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=3.48D-07 DE=-4.63D-12 OVMax= 4.95D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803154269247 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.71D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803154269247 IErMin= 6 ErrMin= 5.71D-08 ErrMax= 5.71D-08 EMaxC= 1.00D-01 BMatC= 6.61D-13 BMatP= 3.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-02-0.147D-01-0.492D-01 0.393D-02 0.344D+00 0.714D+00 Coeff: 0.213D-02-0.147D-01-0.492D-01 0.393D-02 0.344D+00 0.714D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.98D-09 MaxDP=1.49D-07 DE=-1.31D-12 OVMax= 1.80D-07 SCF Done: E(UB+HF-LYP) = -117.803154269 A.U. after 10 cycles Convg = 0.6983D-08 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168056694387D+02 PE=-4.102476144159D+02 EE= 1.065796932939D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0525 Leave Link 502 at Fri Mar 20 15:36:20 2009, MaxMem= 157286400 cpu: 15.4 (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 15:36:22 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 15:36:23 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 15:36:24 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 15:37:29 2009, MaxMem= 157286400 cpu: 63.1 (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= 2.23D-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 15:38:25 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 15:38:26 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 15:38:28 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 15:39:20 2009, MaxMem= 157286400 cpu: 51.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30467521D-01-8.37159813D-05-7.99132059D-02 Polarizability= 3.62229067D+01-6.24022316D-02 2.18620952D+01 -2.60961264D+00 9.68789853D-02 3.88850580D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027456 0.000000457 -0.000012262 2 6 0.000134634 -0.000009965 0.000154480 3 6 0.000208844 0.000009468 0.000045907 4 1 -0.000003233 -0.000008271 0.000003807 5 1 -0.000004421 0.000008459 0.000006213 6 1 -0.000280837 -0.000020466 -0.000111915 7 1 0.000128627 0.000015835 -0.000045265 8 1 0.000016875 -0.000015907 0.000132044 9 1 -0.000227946 0.000020390 -0.000173009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280837 RMS 0.000105404 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000027( 1) 0.000000( 10) -0.000012( 19) 2 C 0.000135( 2) -0.000010( 11) 0.000154( 20) 3 C 0.000209( 3) 0.000009( 12) 0.000046( 21) 4 H -0.000003( 4) -0.000008( 13) 0.000004( 22) 5 H -0.000004( 5) 0.000008( 14) 0.000006( 23) 6 H -0.000281( 6) -0.000020( 15) -0.000112( 24) 7 H 0.000129( 7) 0.000016( 16) -0.000045( 25) 8 H 0.000017( 8) -0.000016( 17) 0.000132( 26) 9 H -0.000228( 9) 0.000020( 18) -0.000173( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000280837 RMS 0.000105404 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480098D+00 2 -0.583750D-04 0.420571D+00 3 -0.764738D-02 -0.188734D-04 0.488029D+00 4 -0.779101D-01 0.930746D-03 -0.122843D-02 0.629713D+00 5 0.138198D-02 -0.383199D-01 0.235975D-03 -0.158853D-01 0.443387D-01 6 0.705885D-02 0.454363D-03 -0.237461D+00 0.167384D-02 -0.193457D-02 7 -0.202093D+00 -0.810097D-03 0.703777D-01 -0.424907D-02 -0.176185D-03 8 -0.802121D-03 -0.383343D-01 -0.109151D-02 0.392657D-03 0.174751D-02 9 0.621977D-01 -0.589994D-03 -0.113156D+00 0.338967D-01 -0.350113D-03 10 -0.994993D-01 -0.101921D+00 -0.367231D-01 0.156627D-03 -0.664803D-03 11 -0.977304D-01 -0.175943D+00 -0.595510D-01 0.153082D-02 0.296972D-02 12 -0.374620D-01 -0.629253D-01 -0.619490D-01 -0.167704D-01 -0.188568D-01 13 -0.997021D-01 0.102288D+00 -0.373120D-01 0.864872D-04 0.838402D-03 14 0.973895D-01 -0.175963D+00 0.601532D-01 -0.136997D-02 0.274731D-02 15 -0.366920D-01 0.623548D-01 -0.617780D-01 -0.173105D-01 0.190824D-01 16 0.339852D-02 0.926909D-04 0.469777D-02 -0.267662D+00 0.831997D-02 17 -0.279857D-03 0.572608D-02 -0.179387D-03 0.872198D-02 -0.599658D-02 18 -0.211934D-01 0.901628D-03 -0.753843D-02 -0.127473D+00 0.436040D-02 19 0.363287D-02 -0.124251D-03 -0.528143D-02 -0.276196D+00 0.606138D-02 20 -0.638651D-04 -0.172041D-02 0.161213D-03 0.583327D-02 -0.795518D-02 21 0.266801D-01 -0.409912D-03 -0.677609D-02 0.123329D+00 -0.250488D-02 22 0.406470D-02 0.412565D-03 0.264908D-01 -0.549729D-02 0.810180D-04 23 -0.110284D-03 -0.170438D-02 0.126792D-03 -0.441247D-04 0.932493D-03 24 -0.550450D-02 -0.755605D-04 -0.716973D-02 0.283275D-02 -0.467542D-04 25 -0.119894D-01 -0.810488D-03 -0.133740D-01 0.155786D-02 0.435587D-04 26 0.273373D-03 0.568791D-02 0.163528D-03 -0.110053D-03 -0.464091D-03 27 0.125626D-01 0.308844D-03 0.779862D-02 0.105028D-02 0.142834D-04 6 7 8 9 10 6 0.547443D+00 7 0.372902D-02 0.565550D+00 8 -0.652616D-05 0.869133D-02 0.442542D-01 9 -0.234573D-01 0.344286D-01 0.130130D-01 0.611210D+00 10 -0.345832D-02 -0.224434D-01 -0.173625D-01 -0.584680D-02 0.116467D+00 11 -0.215539D-02 -0.878802D-03 0.274882D-02 0.196458D-02 0.107634D+00 12 -0.181388D-01 0.824603D-02 0.793203D-02 0.472297D-02 0.420719D-01 13 -0.325706D-02 -0.225510D-01 0.170855D-01 -0.522843D-02 0.713169D-02 14 0.166081D-02 0.124102D-02 0.296693D-02 -0.233313D-02 0.117335D-01 15 -0.178049D-01 0.813713D-02 -0.798770D-02 0.457312D-02 0.279467D-02 16 -0.129531D+00 0.144990D-02 -0.379313D-04 0.105830D-02 0.306180D-04 17 0.456401D-02 0.111639D-03 -0.449363D-03 0.623764D-04 -0.139009D-03 18 -0.129364D+00 -0.242502D-02 -0.306654D-04 0.225121D-02 -0.726838D-03 19 0.126215D+00 0.464790D-03 0.541223D-05 -0.208153D-03 0.349409D-03 20 -0.248785D-02 0.396749D-04 0.933298D-03 0.282766D-04 0.412701D-03 21 -0.123915D+00 -0.298563D-02 -0.930689D-04 -0.541729D-02 -0.278892D-03 22 0.550298D-04 -0.542189D-01 -0.505958D-03 0.101063D-01 0.774206D-03 23 -0.253448D-04 -0.421337D-03 -0.793987D-02 -0.619790D-02 0.861451D-03 24 0.543849D-03 0.130340D-01 -0.640313D-02 -0.345722D+00 0.279466D-03 25 -0.248596D-02 -0.261909D+00 -0.746638D-02 -0.130404D+00 -0.296662D-02 26 -0.695070D-04 -0.779725D-02 -0.592723D-02 -0.559713D-02 -0.554479D-03 27 0.215407D-02 -0.132542D+00 -0.533246D-02 -0.135005D+00 0.188794D-02 11 12 13 14 15 11 0.198759D+00 12 0.662006D-01 0.737709D-01 13 -0.117228D-01 0.275751D-02 0.116631D+00 14 -0.268325D-01 0.717950D-02 -0.107811D+00 0.198780D+00 15 -0.719667D-02 0.430225D-02 0.420052D-01 -0.659397D-01 0.736313D-01 16 0.750431D-03 0.299674D-03 0.869386D-04 -0.867742D-03 0.329991D-03 17 -0.155558D-02 -0.483779D-03 0.179777D-03 -0.144877D-02 0.528833D-03 18 0.435653D-03 -0.327546D-02 -0.740703D-03 -0.481024D-03 -0.355918D-02 19 0.370199D-04 0.480423D-03 0.397216D-03 -0.299491D-04 0.469706D-03 20 0.639130D-03 0.715891D-03 -0.532264D-03 0.658452D-03 -0.701244D-03 21 -0.506665D-03 0.681670D-03 -0.262633D-03 0.499366D-03 0.788078D-03 22 -0.443446D-03 -0.445193D-03 0.680055D-03 0.445065D-03 -0.439285D-03 23 0.654060D-03 0.160466D-03 -0.821377D-03 0.635568D-03 -0.475309D-04 24 0.258919D-03 0.384045D-03 0.315663D-03 -0.268723D-03 0.327382D-03 25 0.823078D-03 0.822043D-03 -0.276055D-02 -0.730587D-03 0.705054D-03 26 -0.143957D-02 0.773298D-04 0.495491D-03 -0.154423D-02 -0.932302D-04 27 0.549938D-03 -0.498562D-03 0.172239D-02 -0.470370D-03 -0.480078D-03 16 17 18 19 20 16 0.275253D+00 17 -0.879176D-02 0.174588D-02 18 0.137647D+00 -0.482838D-02 0.132445D+00 19 -0.129755D-01 0.263087D-03 0.132409D-01 0.283632D+00 20 0.547402D-03 0.216869D-02 -0.401439D-03 -0.623314D-02 0.452808D-02 21 -0.138101D-01 0.315691D-03 0.871609D-02 -0.134641D+00 0.266782D-02 22 0.152490D-03 -0.198993D-04 0.333241D-03 0.277100D-03 -0.179341D-04 23 -0.161681D-04 -0.313252D-03 -0.825203D-05 0.267570D-05 0.106201D-02 24 0.168226D-04 -0.107655D-04 0.308402D-03 -0.156113D-03 0.696251D-05 25 0.266518D-03 -0.459604D-04 0.133816D-02 0.418146D-03 0.141639D-04 26 0.310482D-05 0.122910D-03 0.520843D-04 0.177729D-04 -0.314059D-03 27 -0.709048D-03 0.314028D-04 0.169177D-04 -0.119086D-03 0.103637D-04 21 22 23 24 25 21 0.126426D+00 22 0.177281D-02 0.497603D-01 23 0.188162D-04 0.441247D-03 0.452124D-02 24 -0.547423D-03 -0.154023D-01 0.662613D-02 0.360144D+00 25 0.196476D-03 0.400734D-02 0.107917D-03 0.458425D-02 0.273376D+00 26 0.128300D-04 -0.392657D-03 0.215214D-02 -0.870819D-04 0.806470D-02 27 0.444098D-04 -0.224714D-01 -0.653179D-03 -0.826911D-02 0.138618D+00 26 27 26 0.172622D-02 27 0.554118D-02 0.134238D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480098D+00 2 -0.779101D-01 0.629713D+00 3 -0.202093D+00 -0.424907D-02 0.565550D+00 4 -0.994993D-01 0.156627D-03 -0.224434D-01 0.116467D+00 5 -0.997021D-01 0.864872D-04 -0.225510D-01 0.713169D-02 0.116631D+00 6 0.339852D-02 -0.267662D+00 0.144990D-02 0.306180D-04 0.869386D-04 7 0.363287D-02 -0.276196D+00 0.464790D-03 0.349409D-03 0.397216D-03 8 0.406470D-02 -0.549729D-02 -0.542189D-01 0.774206D-03 0.680055D-03 9 -0.119894D-01 0.155786D-02 -0.261909D+00 -0.296662D-02 -0.276055D-02 10 -0.583750D-04 0.930746D-03 -0.810097D-03 -0.101921D+00 0.102288D+00 11 0.138198D-02 -0.158853D-01 -0.176185D-03 -0.664803D-03 0.838402D-03 12 -0.802121D-03 0.392657D-03 0.869133D-02 -0.173625D-01 0.170855D-01 13 -0.977304D-01 0.153082D-02 -0.878802D-03 0.107634D+00 -0.117228D-01 14 0.973895D-01 -0.136997D-02 0.124102D-02 0.117335D-01 -0.107811D+00 15 -0.279857D-03 0.872198D-02 0.111639D-03 -0.139009D-03 0.179777D-03 16 -0.638651D-04 0.583327D-02 0.396749D-04 0.412701D-03 -0.532264D-03 17 -0.110284D-03 -0.441247D-04 -0.421337D-03 0.861451D-03 -0.821377D-03 18 0.273373D-03 -0.110053D-03 -0.779725D-02 -0.554479D-03 0.495491D-03 19 -0.764738D-02 -0.122843D-02 0.703777D-01 -0.367231D-01 -0.373120D-01 20 0.705885D-02 0.167384D-02 0.372902D-02 -0.345832D-02 -0.325706D-02 21 0.621977D-01 0.338967D-01 0.344286D-01 -0.584680D-02 -0.522843D-02 22 -0.374620D-01 -0.167704D-01 0.824603D-02 0.420719D-01 0.275751D-02 23 -0.366920D-01 -0.173105D-01 0.813713D-02 0.279467D-02 0.420052D-01 24 -0.211934D-01 -0.127473D+00 -0.242502D-02 -0.726838D-03 -0.740703D-03 25 0.266801D-01 0.123329D+00 -0.298563D-02 -0.278892D-03 -0.262633D-03 26 -0.550450D-02 0.283275D-02 0.130340D-01 0.279466D-03 0.315663D-03 27 0.125626D-01 0.105028D-02 -0.132542D+00 0.188794D-02 0.172239D-02 6 7 8 9 10 6 0.275253D+00 7 -0.129755D-01 0.283632D+00 8 0.152490D-03 0.277100D-03 0.497603D-01 9 0.266518D-03 0.418146D-03 0.400734D-02 0.273376D+00 10 0.926909D-04 -0.124251D-03 0.412565D-03 -0.810488D-03 0.420571D+00 11 0.831997D-02 0.606138D-02 0.810180D-04 0.435587D-04 -0.383199D-01 12 -0.379313D-04 0.541223D-05 -0.505958D-03 -0.746638D-02 -0.383343D-01 13 0.750431D-03 0.370199D-04 -0.443446D-03 0.823078D-03 -0.175943D+00 14 -0.867742D-03 -0.299491D-04 0.445065D-03 -0.730587D-03 -0.175963D+00 15 -0.879176D-02 0.263087D-03 -0.198993D-04 -0.459604D-04 0.572608D-02 16 0.547402D-03 -0.623314D-02 -0.179341D-04 0.141639D-04 -0.172041D-02 17 -0.161681D-04 0.267570D-05 0.441247D-03 0.107917D-03 -0.170438D-02 18 0.310482D-05 0.177729D-04 -0.392657D-03 0.806470D-02 0.568791D-02 19 0.469777D-02 -0.528143D-02 0.264908D-01 -0.133740D-01 -0.188734D-04 20 -0.129531D+00 0.126215D+00 0.550298D-04 -0.248596D-02 0.454363D-03 21 0.105830D-02 -0.208153D-03 0.101063D-01 -0.130404D+00 -0.589994D-03 22 0.299674D-03 0.480423D-03 -0.445193D-03 0.822043D-03 -0.629253D-01 23 0.329991D-03 0.469706D-03 -0.439285D-03 0.705054D-03 0.623548D-01 24 0.137647D+00 0.132409D-01 0.333241D-03 0.133816D-02 0.901628D-03 25 -0.138101D-01 -0.134641D+00 0.177281D-02 0.196476D-03 -0.409912D-03 26 0.168226D-04 -0.156113D-03 -0.154023D-01 0.458425D-02 -0.755605D-04 27 -0.709048D-03 -0.119086D-03 -0.224714D-01 0.138618D+00 0.308844D-03 11 12 13 14 15 11 0.443387D-01 12 0.174751D-02 0.442542D-01 13 0.296972D-02 0.274882D-02 0.198759D+00 14 0.274731D-02 0.296693D-02 -0.268325D-01 0.198780D+00 15 -0.599658D-02 -0.449363D-03 -0.155558D-02 -0.144877D-02 0.174588D-02 16 -0.795518D-02 0.933298D-03 0.639130D-03 0.658452D-03 0.216869D-02 17 0.932493D-03 -0.793987D-02 0.654060D-03 0.635568D-03 -0.313252D-03 18 -0.464091D-03 -0.592723D-02 -0.143957D-02 -0.154423D-02 0.122910D-03 19 0.235975D-03 -0.109151D-02 -0.595510D-01 0.601532D-01 -0.179387D-03 20 -0.193457D-02 -0.652616D-05 -0.215539D-02 0.166081D-02 0.456401D-02 21 -0.350113D-03 0.130130D-01 0.196458D-02 -0.233313D-02 0.623764D-04 22 -0.188568D-01 0.793203D-02 0.662006D-01 0.717950D-02 -0.483779D-03 23 0.190824D-01 -0.798770D-02 -0.719667D-02 -0.659397D-01 0.528833D-03 24 0.436040D-02 -0.306654D-04 0.435653D-03 -0.481024D-03 -0.482838D-02 25 -0.250488D-02 -0.930689D-04 -0.506665D-03 0.499366D-03 0.315691D-03 26 -0.467542D-04 -0.640313D-02 0.258919D-03 -0.268723D-03 -0.107655D-04 27 0.142834D-04 -0.533246D-02 0.549938D-03 -0.470370D-03 0.314028D-04 16 17 18 19 20 16 0.452808D-02 17 0.106201D-02 0.452124D-02 18 -0.314059D-03 0.215214D-02 0.172622D-02 19 0.161213D-03 0.126792D-03 0.163528D-03 0.488029D+00 20 -0.248785D-02 -0.253448D-04 -0.695070D-04 -0.237461D+00 0.547443D+00 21 0.282766D-04 -0.619790D-02 -0.559713D-02 -0.113156D+00 -0.234573D-01 22 0.715891D-03 0.160466D-03 0.773298D-04 -0.619490D-01 -0.181388D-01 23 -0.701244D-03 -0.475309D-04 -0.932302D-04 -0.617780D-01 -0.178049D-01 24 -0.401439D-03 -0.825203D-05 0.520843D-04 -0.753843D-02 -0.129364D+00 25 0.266782D-02 0.188162D-04 0.128300D-04 -0.677609D-02 -0.123915D+00 26 0.696251D-05 0.662613D-02 -0.870819D-04 -0.716973D-02 0.543849D-03 27 0.103637D-04 -0.653179D-03 0.554118D-02 0.779862D-02 0.215407D-02 21 22 23 24 25 21 0.611210D+00 22 0.472297D-02 0.737709D-01 23 0.457312D-02 0.430225D-02 0.736313D-01 24 0.225121D-02 -0.327546D-02 -0.355918D-02 0.132445D+00 25 -0.541729D-02 0.681670D-03 0.788078D-03 0.871609D-02 0.126426D+00 26 -0.345722D+00 0.384045D-03 0.327382D-03 0.308402D-03 -0.547423D-03 27 -0.135005D+00 -0.498562D-03 -0.480078D-03 0.169177D-04 0.444098D-04 26 27 26 0.360144D+00 27 -0.826911D-02 0.134238D+00 Leave Link 716 at Fri Mar 20 15:39:22 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 0.48010 Y1 -0.00006 0.42057 Z1 -0.00765 -0.00002 0.48803 X2 -0.07791 0.00093 -0.00123 0.62971 Y2 0.00138 -0.03832 0.00024 -0.01589 0.04434 Z2 0.00706 0.00045 -0.23746 0.00167 -0.00193 X3 -0.20209 -0.00081 0.07038 -0.00425 -0.00018 Y3 -0.00080 -0.03833 -0.00109 0.00039 0.00175 Z3 0.06220 -0.00059 -0.11316 0.03390 -0.00035 X4 -0.09950 -0.10192 -0.03672 0.00016 -0.00066 Y4 -0.09773 -0.17594 -0.05955 0.00153 0.00297 Z4 -0.03746 -0.06293 -0.06195 -0.01677 -0.01886 X5 -0.09970 0.10229 -0.03731 0.00009 0.00084 Y5 0.09739 -0.17596 0.06015 -0.00137 0.00275 Z5 -0.03669 0.06235 -0.06178 -0.01731 0.01908 X6 0.00340 0.00009 0.00470 -0.26766 0.00832 Y6 -0.00028 0.00573 -0.00018 0.00872 -0.00600 Z6 -0.02119 0.00090 -0.00754 -0.12747 0.00436 X7 0.00363 -0.00012 -0.00528 -0.27620 0.00606 Y7 -0.00006 -0.00172 0.00016 0.00583 -0.00796 Z7 0.02668 -0.00041 -0.00678 0.12333 -0.00250 X8 0.00406 0.00041 0.02649 -0.00550 0.00008 Y8 -0.00011 -0.00170 0.00013 -0.00004 0.00093 Z8 -0.00550 -0.00008 -0.00717 0.00283 -0.00005 X9 -0.01199 -0.00081 -0.01337 0.00156 0.00004 Y9 0.00027 0.00569 0.00016 -0.00011 -0.00046 Z9 0.01256 0.00031 0.00780 0.00105 0.00001 Z2 X3 Y3 Z3 X4 Z2 0.54744 X3 0.00373 0.56555 Y3 -0.00001 0.00869 0.04425 Z3 -0.02346 0.03443 0.01301 0.61121 X4 -0.00346 -0.02244 -0.01736 -0.00585 0.11647 Y4 -0.00216 -0.00088 0.00275 0.00196 0.10763 Z4 -0.01814 0.00825 0.00793 0.00472 0.04207 X5 -0.00326 -0.02255 0.01709 -0.00523 0.00713 Y5 0.00166 0.00124 0.00297 -0.00233 0.01173 Z5 -0.01780 0.00814 -0.00799 0.00457 0.00279 X6 -0.12953 0.00145 -0.00004 0.00106 0.00003 Y6 0.00456 0.00011 -0.00045 0.00006 -0.00014 Z6 -0.12936 -0.00243 -0.00003 0.00225 -0.00073 X7 0.12622 0.00046 0.00001 -0.00021 0.00035 Y7 -0.00249 0.00004 0.00093 0.00003 0.00041 Z7 -0.12392 -0.00299 -0.00009 -0.00542 -0.00028 X8 0.00006 -0.05422 -0.00051 0.01011 0.00077 Y8 -0.00003 -0.00042 -0.00794 -0.00620 0.00086 Z8 0.00054 0.01303 -0.00640 -0.34572 0.00028 X9 -0.00249 -0.26191 -0.00747 -0.13040 -0.00297 Y9 -0.00007 -0.00780 -0.00593 -0.00560 -0.00055 Z9 0.00215 -0.13254 -0.00533 -0.13500 0.00189 Y4 Z4 X5 Y5 Z5 Y4 0.19876 Z4 0.06620 0.07377 X5 -0.01172 0.00276 0.11663 Y5 -0.02683 0.00718 -0.10781 0.19878 Z5 -0.00720 0.00430 0.04201 -0.06594 0.07363 X6 0.00075 0.00030 0.00009 -0.00087 0.00033 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 -0.00045 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 0.00071 Y9 -0.00144 0.00008 0.00050 -0.00154 -0.00009 Z9 0.00055 -0.00050 0.00172 -0.00047 -0.00048 X6 Y6 Z6 X7 Y7 X6 0.27525 Y6 -0.00879 0.00175 Z6 0.13765 -0.00483 0.13244 X7 -0.01298 0.00026 0.01324 0.28363 Y7 0.00055 0.00217 -0.00040 -0.00623 0.00453 Z7 -0.01381 0.00032 0.00872 -0.13464 0.00267 X8 0.00015 -0.00002 0.00033 0.00028 -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 0.00027 -0.00005 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 0.12643 X8 0.00177 0.04976 Y8 0.00002 0.00044 0.00452 Z8 -0.00055 -0.01540 0.00663 0.36014 X9 0.00020 0.00401 0.00011 0.00458 0.27338 Y9 0.00001 -0.00039 0.00215 -0.00009 0.00806 Z9 0.00004 -0.02247 -0.00065 -0.00827 0.13862 Y9 Z9 Y9 0.00173 Z9 0.00554 0.13424 ANGLE THETA= 94.51284 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 12 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 0.00041 0.00041 0.00899 Y1 0.00097 0.00000 0.00000 -0.00001 -0.00001 0.00095 Z1 0.00525 0.00000 0.00000 -0.00022 -0.00022 0.00504 X2 0.00829 0.00004 0.00000 -0.00096 -0.00096 0.00733 Y2 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 Z2 2.82028 0.00004 0.00000 -0.00025 -0.00025 2.82003 X3 2.51618 0.00006 0.00000 0.00068 0.00068 2.51686 Y3 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 Z3 -1.27394 0.00001 0.00000 0.00049 0.00049 -1.27345 X4 -1.12154 0.00000 0.00000 0.00057 0.00057 -1.12097 Y4 -1.63892 -0.00001 0.00000 -0.00004 -0.00004 -1.63896 Z4 -0.68951 0.00000 0.00000 -0.00049 -0.00049 -0.69000 X5 -1.12379 0.00000 0.00000 0.00055 0.00055 -1.12324 Y5 1.64082 0.00001 0.00000 -0.00001 -0.00001 1.64081 Z5 -0.68585 0.00001 0.00000 -0.00052 -0.00052 -0.68637 X6 1.76834 -0.00028 0.00000 -0.00271 -0.00271 1.76562 Y6 -0.05829 0.00000 0.00000 0.00032 0.00032 -0.05797 Z6 3.90014 -0.00011 0.00000 0.00105 0.00105 3.90119 X7 -1.77764 0.00013 0.00000 -0.00121 -0.00121 -1.77885 Y7 0.03798 0.00000 0.00000 -0.00010 -0.00010 0.03789 Z7 3.85380 -0.00005 0.00000 -0.00137 -0.00137 3.85243 X8 2.62548 0.00002 0.00000 0.00128 0.00128 2.62676 Y8 -0.03553 0.00000 0.00000 0.00006 0.00006 -0.03547 Z8 -3.33446 0.00013 0.00000 0.00087 0.00087 -3.33359 X9 4.27778 -0.00023 0.00000 0.00000 0.00000 4.27778 Y9 0.05877 0.00000 0.00000 -0.00023 -0.00023 0.05855 Z9 -0.19663 -0.00017 0.00000 0.00011 0.00011 -0.19652 Item Value Threshold Pt 1 Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002712 0.001800 NO RMS Displacement 0.000804 0.001200 YES Predicted change in energy=-3.193210D-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 15:39:23 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 0.004757 0.000505 0.002667 2 2 C 0 0.003878 -0.000046 1.492298 3 3 C 0 1.331864 0.001005 -0.673879 4 4 H 0 -0.593192 -0.867300 -0.365134 5 5 H 0 -0.594394 0.868277 -0.363211 6 6 H 0 0.934328 -0.030678 2.064421 7 7 H 0 -0.941328 0.020048 2.038616 8 8 H 0 1.390021 -0.018769 -1.764059 9 9 H 0 2.263701 0.030982 -0.103995 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004757 0.000505 0.002667 2 6 0 0.003878 -0.000046 1.492298 3 6 0 1.331864 0.001005 -0.673879 4 1 0 -0.593192 -0.867300 -0.365134 5 1 0 -0.594394 0.868277 -0.363211 6 1 0 0.934328 -0.030678 2.064421 7 1 0 -0.941328 0.020048 2.038616 8 1 0 1.390021 -0.018769 -1.764059 9 1 0 2.263701 0.030982 -0.103995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489631 0.000000 3 C 1.489606 2.540840 0.000000 4 H 1.116202 2.135106 2.134272 0.000000 5 H 1.116188 2.134204 2.135215 1.735579 0.000000 6 H 2.261837 1.092704 2.767187 2.989314 3.006411 7 H 2.245117 1.091916 3.539123 2.585846 2.570725 8 H 2.245139 3.539153 1.091909 2.571017 2.585948 9 H 2.261667 2.766933 1.092698 3.006151 2.989475 6 7 8 9 6 H 0.000000 7 H 1.876520 0.000000 8 H 3.855523 4.460609 0.000000 9 H 2.544221 3.855271 1.876594 0.000000 Interatomic angles: C2-C1-C3=117.0459 C2-C1-H4=109.2025 C3-C1-H4=109.1393 C2-H4-C3= 73.044 C2-C1-H5=109.133 C3-C1-H5=109.2135 C2-H5-C3= 73.0432 H4-C1-H5=102.056 C2-H5-H4= 66.0405 C3-H4-H5= 66.0428 C1-C2-H6=121.5399 C3-C1-H6= 92.7431 C3-C2-H6= 90.0769 H4-C1-H6=120.651 H4-C2-H6=133.0178 H4-C3-H6= 73.8957 H5-C1-H6=122.0136 H5-C2-H6=134.8553 H5-C3-H6= 74.3994 H5-H4-H6= 73.7148 C1-C2-H7=120.0552 C3-C1-H7=141.9328 C3-C2-H7=151.5192 H4-C1-H7= 94.5792 H4-C2-H7=101.5759 C3-H4-H7= 96.6785 H5-C1-H7= 93.6859 H5-C2-H7=100.6522 C3-H5-H7= 97.1037 H4-H5-H7= 70.8024 C1-H7-H6= 65.86 H6-C2-H7=118.4019 C3-H6-H7= 97.4509 H4-H7-H6= 82.469 H5-H7-H6= 83.5044 C2-C1-H8=141.9313 C1-C3-H8=120.0598 C2-C3-H8=151.5248 H4-C1-H8= 93.7016 C2-H4-H8= 97.099 H4-C3-H8=100.6672 H5-C1-H8= 94.5845 C2-H5-H8= 96.6783 H5-C3-H8=101.5763 H5-H4-H8= 70.798 H6-C1-H8=117.62 H6-C3-H8=174.525 H6-H4-H8= 87.4605 H6-H5-H8= 86.8272 H7-C1-H8=166.8248 H7-H4-H8=119.7617 H7-H5-H8=119.769 C2-C1-H9= 92.7372 C1-C3-H9=121.5267 C2-C3-H9= 90.0625 H4-C1-H9=122.0049 H4-C2-H9= 74.3987 H4-C3-H9=134.8219 H5-C1-H9=120.6772 H5-C2-H9= 73.9071 H5-C3-H9=133.024 H4-H5-H9= 73.7012 H6-C1-H9= 68.4501 C2-H6-H9= 89.8851 C3-H9-H6= 89.8998 H4-H6-H9= 65.2338 H5-H9-H6= 65.2377 H7-C1-H9=117.6157 H7-C2-H9=174.5216 H7-H4-H9= 86.8274 H7-H5-H9= 87.4551 H7-H6-H9=120.6566 C1-H8-H9= 65.8527 C2-H9-H8= 97.4588 H8-C3-H9=118.4107 H4-H8-H9= 83.4855 H5-H8-H9= 82.4706 H6-H9-H8=120.6668 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3413368 9.4390425 7.9360750 Leave Link 202 at Fri Mar 20 15:39:24 2009, MaxMem= 157286400 cpu: 0.0 (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 69.0629473592 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 15:39:26 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 15:39:27 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 15:39:28 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= -117.832756172854 Leave Link 401 at Fri Mar 20 15:39:30 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= -117.803122528114 DIIS: error= 4.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803122528114 IErMin= 1 ErrMin= 4.23D-05 ErrMax= 4.23D-05 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 5.32D-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=8.17D-06 MaxDP=1.39D-04 OVMax= 1.51D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 2 Pass 1 IDiag 1: E= -117.803154594440 Delta-E= -0.000032066327 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803154594440 IErMin= 1 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 3.99D-08 BMatP= 3.99D-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=8.17D-06 MaxDP=1.39D-04 DE=-3.21D-05 OVMax= 6.85D-05 Cycle 3 Pass 1 IDiag 1: E= -117.803154599846 Delta-E= -0.000000005406 Rises=F Damp=F DIIS: error= 8.96D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803154599846 IErMin= 2 ErrMin= 8.96D-06 ErrMax= 8.96D-06 EMaxC= 1.00D-01 BMatC= 2.78D-08 BMatP= 3.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D+00 0.553D+00 Coeff: 0.447D+00 0.553D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=2.91D-05 DE=-5.41D-09 OVMax= 2.85D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803154607223 Delta-E= -0.000000007377 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803154607223 IErMin= 3 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 9.08D-10 BMatP= 2.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.140D+00 0.871D+00 Coeff: -0.114D-01 0.140D+00 0.871D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=5.88D-06 DE=-7.38D-09 OVMax= 5.01D-06 Cycle 5 Pass 1 IDiag 1: E= -117.803154607467 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803154607467 IErMin= 4 ErrMin= 3.42D-07 ErrMax= 3.42D-07 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 9.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.337D-01 0.255D+00 0.722D+00 Coeff: -0.109D-01 0.337D-01 0.255D+00 0.722D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=7.62D-07 DE=-2.44D-10 OVMax= 9.21D-07 Cycle 6 Pass 1 IDiag 1: E= -117.803154607472 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803154607472 IErMin= 5 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 4.36D-12 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-02 0.425D-02 0.458D-01 0.323D+00 0.631D+00 Coeff: -0.405D-02 0.425D-02 0.458D-01 0.323D+00 0.631D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=2.54D-07 DE=-5.20D-12 OVMax= 3.42D-07 Cycle 7 Pass 1 IDiag 1: E= -117.803154607473 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.40D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803154607473 IErMin= 6 ErrMin= 2.40D-08 ErrMax= 2.40D-08 EMaxC= 1.00D-01 BMatC= 2.37D-13 BMatP= 4.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02-0.534D-02-0.375D-01-0.757D-01 0.102D+00 0.102D+01 Coeff: 0.126D-02-0.534D-02-0.375D-01-0.757D-01 0.102D+00 0.102D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.02D-09 MaxDP=1.28D-07 DE=-1.28D-12 OVMax= 1.97D-07 SCF Done: E(UB+HF-LYP) = -117.803154607 A.U. after 7 cycles Convg = 0.7019D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168072819789D+02 PE=-4.102563978423D+02 EE= 1.065830138968D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0524 Leave Link 502 at Fri Mar 20 15:39:44 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 15:39:45 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 15:39:47 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 15:39:48 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 15:40:52 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. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.57D-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 15:41:49 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 15:41:50 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 15:41:51 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 15:42:44 2009, MaxMem= 157286400 cpu: 51.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30339522D-01-8.68116326D-05-7.99044608D-02 Polarizability= 3.62134160D+01-6.21265357D-02 2.18614444D+01 -2.61611270D+00 9.67657247D-02 3.88768136D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004847 0.000000490 -0.000002440 2 6 -0.000011248 -0.000003911 -0.000003144 3 6 0.000007633 0.000003659 0.000005600 4 1 0.000001042 0.000000051 -0.000001307 5 1 0.000000095 0.000000063 0.000000348 6 1 -0.000002716 -0.000029096 0.000001262 7 1 -0.000001216 0.000018730 -0.000001446 8 1 0.000001279 -0.000018440 0.000000804 9 1 0.000000285 0.000028454 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029096 RMS 0.000009906 ------------------------------------------------------------------------ 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 -0.000011( 2) -0.000004( 11) -0.000003( 20) 3 C 0.000008( 3) 0.000004( 12) 0.000006( 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 -0.000003( 6) -0.000029( 15) 0.000001( 24) 7 H -0.000001( 7) 0.000019( 16) -0.000001( 25) 8 H 0.000001( 8) -0.000018( 17) 0.000001( 26) 9 H 0.000000( 9) 0.000028( 18) 0.000000( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000029096 RMS 0.000009906 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480148D+00 2 -0.560006D-04 0.420526D+00 3 -0.773607D-02 -0.159582D-04 0.488069D+00 4 -0.779351D-01 0.926491D-03 -0.115537D-02 0.630531D+00 5 0.137701D-02 -0.383172D-01 0.232638D-03 -0.158522D-01 0.441790D-01 6 0.713544D-02 0.451874D-03 -0.237495D+00 0.207823D-02 -0.193813D-02 7 -0.202185D+00 -0.809569D-03 0.703756D-01 -0.425614D-02 -0.175232D-03 8 -0.799655D-03 -0.383377D-01 -0.108924D-02 0.391716D-03 0.174861D-02 9 0.621872D-01 -0.588361D-03 -0.113153D+00 0.339156D-01 -0.349092D-03 10 -0.994745D-01 -0.101895D+00 -0.367292D-01 0.162563D-03 -0.659157D-03 11 -0.977050D-01 -0.175924D+00 -0.595728D-01 0.153040D-02 0.296831D-02 12 -0.374669D-01 -0.629467D-01 -0.619629D-01 -0.167674D-01 -0.188591D-01 13 -0.996792D-01 0.102262D+00 -0.373180D-01 0.926551D-04 0.832124D-03 14 0.973648D-01 -0.175939D+00 0.601732D-01 -0.136977D-02 0.274660D-02 15 -0.367015D-01 0.623783D-01 -0.617929D-01 -0.173059D-01 0.190840D-01 16 0.342572D-02 0.913760D-04 0.471624D-02 -0.268049D+00 0.830291D-02 17 -0.279685D-03 0.572602D-02 -0.179070D-03 0.870274D-02 -0.587296D-02 18 -0.211840D-01 0.897279D-03 -0.753683D-02 -0.128063D+00 0.436129D-02 19 0.362494D-02 -0.123637D-03 -0.527792D-02 -0.276609D+00 0.605055D-02 20 -0.633782D-04 -0.172238D-02 0.160965D-03 0.582416D-02 -0.792000D-02 21 0.266930D-01 -0.408755D-03 -0.677279D-02 0.123425D+00 -0.249928D-02 22 0.405805D-02 0.412150D-03 0.265027D-01 -0.549851D-02 0.806977D-04 23 -0.110521D-03 -0.170652D-02 0.126741D-03 -0.440055D-04 0.933552D-03 24 -0.549985D-02 -0.754677D-04 -0.716391D-02 0.283041D-02 -0.466441D-04 25 -0.119825D-01 -0.807611D-03 -0.133781D-01 0.156101D-02 0.433021D-04 26 0.272405D-03 0.569454D-02 0.163526D-03 -0.109533D-03 -0.465839D-03 27 0.125727D-01 0.307749D-03 0.780818D-02 0.104279D-02 0.143377D-04 6 7 8 9 10 6 0.547823D+00 7 0.372155D-02 0.566227D+00 8 -0.670589D-05 0.868229D-02 0.441032D-01 9 -0.234314D-01 0.347836D-01 0.130043D-01 0.611726D+00 10 -0.345172D-02 -0.224488D-01 -0.173655D-01 -0.585541D-02 0.116441D+00 11 -0.215428D-02 -0.879589D-03 0.274911D-02 0.196530D-02 0.107607D+00 12 -0.181525D-01 0.823948D-02 0.792759D-02 0.472293D-02 0.420762D-01 13 -0.325132D-02 -0.225564D-01 0.170885D-01 -0.523934D-02 0.712921D-02 14 0.166118D-02 0.124067D-02 0.296695D-02 -0.233280D-02 0.117308D-01 15 -0.178210D-01 0.813101D-02 -0.798279D-02 0.457414D-02 0.279589D-02 16 -0.130098D+00 0.145078D-02 -0.377487D-04 0.104977D-02 0.320471D-04 17 0.456326D-02 0.111118D-03 -0.451252D-03 0.622643D-04 -0.139407D-03 18 -0.129790D+00 -0.242038D-02 -0.305576D-04 0.225599D-02 -0.725963D-03 19 0.126295D+00 0.468262D-03 0.551564D-05 -0.207164D-03 0.349832D-03 20 -0.248277D-02 0.394500D-04 0.934445D-03 0.281916D-04 0.413246D-03 21 -0.123838D+00 -0.298350D-02 -0.929008D-04 -0.541906D-02 -0.278871D-03 22 0.538667D-04 -0.541918D-01 -0.501820D-03 0.102105D-01 0.774603D-03 23 -0.251400D-04 -0.417621D-03 -0.790082D-02 -0.619705D-02 0.862146D-03 24 0.547549D-03 0.131231D-01 -0.640025D-02 -0.346089D+00 0.279402D-03 25 -0.248322D-02 -0.262507D+00 -0.746327D-02 -0.130845D+00 -0.296622D-02 26 -0.692865D-04 -0.779152D-02 -0.581259D-02 -0.559271D-02 -0.554324D-03 27 0.215620D-02 -0.132971D+00 -0.532940D-02 -0.135186D+00 0.188965D-02 11 12 13 14 15 11 0.198741D+00 12 0.662247D-01 0.737964D-01 13 -0.117195D-01 0.275890D-02 0.116608D+00 14 -0.268313D-01 0.718408D-02 -0.107784D+00 0.198757D+00 15 -0.720079D-02 0.430318D-02 0.420117D-01 -0.659649D-01 0.736583D-01 16 0.750255D-03 0.304085D-03 0.882087D-04 -0.867091D-03 0.334531D-03 17 -0.155662D-02 -0.484268D-03 0.179927D-03 -0.145013D-02 0.528693D-03 18 0.435993D-03 -0.327620D-02 -0.739589D-03 -0.481170D-03 -0.355861D-02 19 0.374128D-04 0.480265D-03 0.397547D-03 -0.303746D-04 0.469482D-03 20 0.639952D-03 0.716438D-03 -0.532499D-03 0.659279D-03 -0.701869D-03 21 -0.506734D-03 0.682686D-03 -0.262594D-03 0.499411D-03 0.788736D-03 22 -0.443665D-03 -0.445204D-03 0.680671D-03 0.445303D-03 -0.439390D-03 23 0.654776D-03 0.160316D-03 -0.822092D-03 0.636253D-03 -0.476885D-04 24 0.258739D-03 0.384252D-03 0.315586D-03 -0.268545D-03 0.327675D-03 25 0.822680D-03 0.820657D-03 -0.276095D-02 -0.730536D-03 0.704217D-03 26 -0.144104D-02 0.769017D-04 0.495783D-03 -0.154551D-02 -0.929162D-04 27 0.549859D-03 -0.497843D-03 0.172469D-02 -0.470431D-03 -0.479498D-03 16 17 18 19 20 16 0.275641D+00 17 -0.877289D-02 0.160849D-02 18 0.138222D+00 -0.482677D-02 0.132857D+00 19 -0.130044D-01 0.263679D-03 0.132412D-01 0.284079D+00 20 0.546227D-03 0.218701D-02 -0.399583D-03 -0.622347D-02 0.447327D-02 21 -0.138357D-01 0.315285D-03 0.872404D-02 -0.134726D+00 0.266144D-02 22 0.151740D-03 -0.197653D-04 0.332503D-03 0.275891D-03 -0.178829D-04 23 -0.160757D-04 -0.313518D-03 -0.825757D-05 0.266191D-05 0.106283D-02 24 0.158395D-04 -0.106946D-04 0.308532D-03 -0.155869D-03 0.688641D-05 25 0.264155D-03 -0.457231D-04 0.133753D-02 0.417402D-03 0.141485D-04 26 0.303416D-05 0.122956D-03 0.517746D-04 0.176669D-04 -0.314399D-03 27 -0.708227D-03 0.313025D-04 0.160267D-04 -0.119584D-03 0.103024D-04 21 22 23 24 25 21 0.126337D+00 22 0.177288D-02 0.497347D-01 23 0.187660D-04 0.437797D-03 0.446661D-02 24 -0.547205D-03 -0.154965D-01 0.662408D-02 0.360523D+00 25 0.195859D-03 0.401469D-02 0.107710D-03 0.458787D-02 0.273959D+00 26 0.127701D-04 -0.392815D-03 0.216684D-02 -0.880962D-04 0.805930D-02 27 0.444795D-04 -0.224913D-01 -0.651760D-03 -0.829061D-02 0.139060D+00 26 27 26 0.159505D-02 27 0.553804D-02 0.134429D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480148D+00 2 -0.779351D-01 0.630531D+00 3 -0.202185D+00 -0.425614D-02 0.566227D+00 4 -0.994745D-01 0.162563D-03 -0.224488D-01 0.116441D+00 5 -0.996792D-01 0.926551D-04 -0.225564D-01 0.712921D-02 0.116608D+00 6 0.342572D-02 -0.268049D+00 0.145078D-02 0.320471D-04 0.882087D-04 7 0.362494D-02 -0.276609D+00 0.468262D-03 0.349832D-03 0.397547D-03 8 0.405805D-02 -0.549851D-02 -0.541918D-01 0.774603D-03 0.680671D-03 9 -0.119825D-01 0.156101D-02 -0.262507D+00 -0.296622D-02 -0.276095D-02 10 -0.560006D-04 0.926491D-03 -0.809569D-03 -0.101895D+00 0.102262D+00 11 0.137701D-02 -0.158522D-01 -0.175232D-03 -0.659157D-03 0.832124D-03 12 -0.799655D-03 0.391716D-03 0.868229D-02 -0.173655D-01 0.170885D-01 13 -0.977050D-01 0.153040D-02 -0.879589D-03 0.107607D+00 -0.117195D-01 14 0.973648D-01 -0.136977D-02 0.124067D-02 0.117308D-01 -0.107784D+00 15 -0.279685D-03 0.870274D-02 0.111118D-03 -0.139407D-03 0.179927D-03 16 -0.633782D-04 0.582416D-02 0.394500D-04 0.413246D-03 -0.532499D-03 17 -0.110521D-03 -0.440055D-04 -0.417621D-03 0.862146D-03 -0.822092D-03 18 0.272405D-03 -0.109533D-03 -0.779152D-02 -0.554324D-03 0.495783D-03 19 -0.773607D-02 -0.115537D-02 0.703756D-01 -0.367292D-01 -0.373180D-01 20 0.713544D-02 0.207823D-02 0.372155D-02 -0.345172D-02 -0.325132D-02 21 0.621872D-01 0.339156D-01 0.347836D-01 -0.585541D-02 -0.523934D-02 22 -0.374669D-01 -0.167674D-01 0.823948D-02 0.420762D-01 0.275890D-02 23 -0.367015D-01 -0.173059D-01 0.813101D-02 0.279589D-02 0.420117D-01 24 -0.211840D-01 -0.128063D+00 -0.242038D-02 -0.725963D-03 -0.739589D-03 25 0.266930D-01 0.123425D+00 -0.298350D-02 -0.278871D-03 -0.262594D-03 26 -0.549985D-02 0.283041D-02 0.131231D-01 0.279402D-03 0.315586D-03 27 0.125727D-01 0.104279D-02 -0.132971D+00 0.188965D-02 0.172469D-02 6 7 8 9 10 6 0.275641D+00 7 -0.130044D-01 0.284079D+00 8 0.151740D-03 0.275891D-03 0.497347D-01 9 0.264155D-03 0.417402D-03 0.401469D-02 0.273959D+00 10 0.913760D-04 -0.123637D-03 0.412150D-03 -0.807611D-03 0.420526D+00 11 0.830291D-02 0.605055D-02 0.806977D-04 0.433021D-04 -0.383172D-01 12 -0.377487D-04 0.551564D-05 -0.501820D-03 -0.746327D-02 -0.383377D-01 13 0.750255D-03 0.374128D-04 -0.443665D-03 0.822680D-03 -0.175924D+00 14 -0.867091D-03 -0.303746D-04 0.445303D-03 -0.730536D-03 -0.175939D+00 15 -0.877289D-02 0.263679D-03 -0.197653D-04 -0.457231D-04 0.572602D-02 16 0.546227D-03 -0.622347D-02 -0.178829D-04 0.141485D-04 -0.172238D-02 17 -0.160757D-04 0.266191D-05 0.437797D-03 0.107710D-03 -0.170652D-02 18 0.303416D-05 0.176669D-04 -0.392815D-03 0.805930D-02 0.569454D-02 19 0.471624D-02 -0.527792D-02 0.265027D-01 -0.133781D-01 -0.159582D-04 20 -0.130098D+00 0.126295D+00 0.538667D-04 -0.248322D-02 0.451874D-03 21 0.104977D-02 -0.207164D-03 0.102105D-01 -0.130845D+00 -0.588361D-03 22 0.304085D-03 0.480265D-03 -0.445204D-03 0.820657D-03 -0.629467D-01 23 0.334531D-03 0.469482D-03 -0.439390D-03 0.704217D-03 0.623783D-01 24 0.138222D+00 0.132412D-01 0.332503D-03 0.133753D-02 0.897279D-03 25 -0.138357D-01 -0.134726D+00 0.177288D-02 0.195859D-03 -0.408755D-03 26 0.158395D-04 -0.155869D-03 -0.154965D-01 0.458787D-02 -0.754677D-04 27 -0.708227D-03 -0.119584D-03 -0.224913D-01 0.139060D+00 0.307749D-03 11 12 13 14 15 11 0.441790D-01 12 0.174861D-02 0.441032D-01 13 0.296831D-02 0.274911D-02 0.198741D+00 14 0.274660D-02 0.296695D-02 -0.268313D-01 0.198757D+00 15 -0.587296D-02 -0.451252D-03 -0.155662D-02 -0.145013D-02 0.160849D-02 16 -0.792000D-02 0.934445D-03 0.639952D-03 0.659279D-03 0.218701D-02 17 0.933552D-03 -0.790082D-02 0.654776D-03 0.636253D-03 -0.313518D-03 18 -0.465839D-03 -0.581259D-02 -0.144104D-02 -0.154551D-02 0.122956D-03 19 0.232638D-03 -0.108924D-02 -0.595728D-01 0.601732D-01 -0.179070D-03 20 -0.193813D-02 -0.670589D-05 -0.215428D-02 0.166118D-02 0.456326D-02 21 -0.349092D-03 0.130043D-01 0.196530D-02 -0.233280D-02 0.622643D-04 22 -0.188591D-01 0.792759D-02 0.662247D-01 0.718408D-02 -0.484268D-03 23 0.190840D-01 -0.798279D-02 -0.720079D-02 -0.659649D-01 0.528693D-03 24 0.436129D-02 -0.305576D-04 0.435993D-03 -0.481170D-03 -0.482677D-02 25 -0.249928D-02 -0.929008D-04 -0.506734D-03 0.499411D-03 0.315285D-03 26 -0.466441D-04 -0.640025D-02 0.258739D-03 -0.268545D-03 -0.106946D-04 27 0.143377D-04 -0.532940D-02 0.549859D-03 -0.470431D-03 0.313025D-04 16 17 18 19 20 16 0.447327D-02 17 0.106283D-02 0.446661D-02 18 -0.314399D-03 0.216684D-02 0.159505D-02 19 0.160965D-03 0.126741D-03 0.163526D-03 0.488069D+00 20 -0.248277D-02 -0.251400D-04 -0.692865D-04 -0.237495D+00 0.547823D+00 21 0.281916D-04 -0.619705D-02 -0.559271D-02 -0.113153D+00 -0.234314D-01 22 0.716438D-03 0.160316D-03 0.769017D-04 -0.619629D-01 -0.181525D-01 23 -0.701869D-03 -0.476885D-04 -0.929162D-04 -0.617929D-01 -0.178210D-01 24 -0.399583D-03 -0.825757D-05 0.517746D-04 -0.753683D-02 -0.129790D+00 25 0.266144D-02 0.187660D-04 0.127701D-04 -0.677279D-02 -0.123838D+00 26 0.688641D-05 0.662408D-02 -0.880962D-04 -0.716391D-02 0.547549D-03 27 0.103024D-04 -0.651760D-03 0.553804D-02 0.780818D-02 0.215620D-02 21 22 23 24 25 21 0.611726D+00 22 0.472293D-02 0.737964D-01 23 0.457414D-02 0.430318D-02 0.736583D-01 24 0.225599D-02 -0.327620D-02 -0.355861D-02 0.132857D+00 25 -0.541906D-02 0.682686D-03 0.788736D-03 0.872404D-02 0.126337D+00 26 -0.346089D+00 0.384252D-03 0.327675D-03 0.308532D-03 -0.547205D-03 27 -0.135186D+00 -0.497843D-03 -0.479498D-03 0.160267D-04 0.444795D-04 26 27 26 0.360523D+00 27 -0.829061D-02 0.134429D+00 Leave Link 716 at Fri Mar 20 15:42:45 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 0.48015 Y1 -0.00006 0.42053 Z1 -0.00774 -0.00002 0.48807 X2 -0.07794 0.00093 -0.00116 0.63053 Y2 0.00138 -0.03832 0.00023 -0.01585 0.04418 Z2 0.00714 0.00045 -0.23749 0.00208 -0.00194 X3 -0.20219 -0.00081 0.07038 -0.00426 -0.00018 Y3 -0.00080 -0.03834 -0.00109 0.00039 0.00175 Z3 0.06219 -0.00059 -0.11315 0.03392 -0.00035 X4 -0.09947 -0.10189 -0.03673 0.00016 -0.00066 Y4 -0.09771 -0.17592 -0.05957 0.00153 0.00297 Z4 -0.03747 -0.06295 -0.06196 -0.01677 -0.01886 X5 -0.09968 0.10226 -0.03732 0.00009 0.00083 Y5 0.09736 -0.17594 0.06017 -0.00137 0.00275 Z5 -0.03670 0.06238 -0.06179 -0.01731 0.01908 X6 0.00343 0.00009 0.00472 -0.26805 0.00830 Y6 -0.00028 0.00573 -0.00018 0.00870 -0.00587 Z6 -0.02118 0.00090 -0.00754 -0.12806 0.00436 X7 0.00362 -0.00012 -0.00528 -0.27661 0.00605 Y7 -0.00006 -0.00172 0.00016 0.00582 -0.00792 Z7 0.02669 -0.00041 -0.00677 0.12342 -0.00250 X8 0.00406 0.00041 0.02650 -0.00550 0.00008 Y8 -0.00011 -0.00171 0.00013 -0.00004 0.00093 Z8 -0.00550 -0.00008 -0.00716 0.00283 -0.00005 X9 -0.01198 -0.00081 -0.01338 0.00156 0.00004 Y9 0.00027 0.00569 0.00016 -0.00011 -0.00047 Z9 0.01257 0.00031 0.00781 0.00104 0.00001 Z2 X3 Y3 Z3 X4 Z2 0.54782 X3 0.00372 0.56623 Y3 -0.00001 0.00868 0.04410 Z3 -0.02343 0.03478 0.01300 0.61173 X4 -0.00345 -0.02245 -0.01737 -0.00586 0.11644 Y4 -0.00215 -0.00088 0.00275 0.00197 0.10761 Z4 -0.01815 0.00824 0.00793 0.00472 0.04208 X5 -0.00325 -0.02256 0.01709 -0.00524 0.00713 Y5 0.00166 0.00124 0.00297 -0.00233 0.01173 Z5 -0.01782 0.00813 -0.00798 0.00457 0.00280 X6 -0.13010 0.00145 -0.00004 0.00105 0.00003 Y6 0.00456 0.00011 -0.00045 0.00006 -0.00014 Z6 -0.12979 -0.00242 -0.00003 0.00226 -0.00073 X7 0.12630 0.00047 0.00001 -0.00021 0.00035 Y7 -0.00248 0.00004 0.00093 0.00003 0.00041 Z7 -0.12384 -0.00298 -0.00009 -0.00542 -0.00028 X8 0.00005 -0.05419 -0.00050 0.01021 0.00077 Y8 -0.00003 -0.00042 -0.00790 -0.00620 0.00086 Z8 0.00055 0.01312 -0.00640 -0.34609 0.00028 X9 -0.00248 -0.26251 -0.00746 -0.13084 -0.00297 Y9 -0.00007 -0.00779 -0.00581 -0.00559 -0.00055 Z9 0.00216 -0.13297 -0.00533 -0.13519 0.00189 Y4 Z4 X5 Y5 Z5 Y4 0.19874 Z4 0.06622 0.07380 X5 -0.01172 0.00276 0.11661 Y5 -0.02683 0.00718 -0.10778 0.19876 Z5 -0.00720 0.00430 0.04201 -0.06596 0.07366 X6 0.00075 0.00030 0.00009 -0.00087 0.00033 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 -0.00045 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 -0.00155 -0.00009 Z9 0.00055 -0.00050 0.00172 -0.00047 -0.00048 X6 Y6 Z6 X7 Y7 X6 0.27564 Y6 -0.00877 0.00161 Z6 0.13822 -0.00483 0.13286 X7 -0.01300 0.00026 0.01324 0.28408 Y7 0.00055 0.00219 -0.00040 -0.00622 0.00447 Z7 -0.01384 0.00032 0.00872 -0.13473 0.00266 X8 0.00015 -0.00002 0.00033 0.00028 -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 -0.00005 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 0.12634 X8 0.00177 0.04973 Y8 0.00002 0.00044 0.00447 Z8 -0.00055 -0.01550 0.00662 0.36052 X9 0.00020 0.00401 0.00011 0.00459 0.27396 Y9 0.00001 -0.00039 0.00217 -0.00009 0.00806 Z9 0.00004 -0.02249 -0.00065 -0.00829 0.13906 Y9 Z9 Y9 0.00160 Z9 0.00554 0.13443 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 175.85631 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 1 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 Y1 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 Z1 0.00504 0.00000 0.00000 0.00000 0.00000 0.00504 X2 0.00733 0.00000 0.00000 -0.00001 -0.00001 0.00732 Y2 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 Z2 2.82003 0.00000 0.00000 0.00000 0.00000 2.82003 X3 2.51686 0.00000 0.00000 0.00001 0.00001 2.51686 Y3 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 Z3 -1.27345 0.00000 0.00000 0.00001 0.00001 -1.27344 X4 -1.12097 0.00000 0.00000 0.00001 0.00000 -1.12097 Y4 -1.63896 0.00000 0.00000 0.00000 0.00000 -1.63896 Z4 -0.69000 0.00000 0.00001 -0.00001 0.00000 -0.69001 X5 -1.12324 0.00000 0.00000 0.00001 0.00001 -1.12323 Y5 1.64081 0.00000 0.00000 0.00000 0.00000 1.64080 Z5 -0.68637 0.00000 0.00000 -0.00001 -0.00001 -0.68638 X6 1.76562 0.00000 0.00001 -0.00002 -0.00001 1.76561 Y6 -0.05797 0.00000 0.00013 0.00001 0.00014 -0.05783 Z6 3.90119 0.00000 0.00000 0.00001 0.00001 3.90120 X7 -1.77885 0.00000 0.00001 -0.00002 -0.00002 -1.77887 Y7 0.03789 0.00000 -0.00008 0.00000 -0.00009 0.03780 Z7 3.85243 0.00000 0.00001 -0.00002 -0.00001 3.85241 X8 2.62676 0.00000 -0.00001 0.00002 0.00001 2.62677 Y8 -0.03547 0.00000 0.00008 0.00000 0.00008 -0.03538 Z8 -3.33359 0.00000 0.00000 0.00001 0.00000 -3.33358 X9 4.27778 0.00000 0.00000 0.00001 0.00001 4.27778 Y9 0.05855 0.00000 -0.00013 0.00000 -0.00013 0.05842 Z9 -0.19652 0.00000 0.00000 0.00002 0.00002 -0.19651 Item Value Threshold Pt 1 Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in energy= 1.214738D-11 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 0.0039 -DE/DX = 0.0 ! ! Y2 0.0 -DE/DX = 0.0 ! ! Z2 1.4923 -DE/DX = 0.0 ! ! X3 1.3319 -DE/DX = 0.0 ! ! Y3 0.001 -DE/DX = 0.0 ! ! Z3 -0.6739 -DE/DX = 0.0 ! ! X4 -0.5932 -DE/DX = 0.0 ! ! Y4 -0.8673 -DE/DX = 0.0 ! ! Z4 -0.3651 -DE/DX = 0.0 ! ! X5 -0.5944 -DE/DX = 0.0 ! ! Y5 0.8683 -DE/DX = 0.0 ! ! Z5 -0.3632 -DE/DX = 0.0 ! ! X6 0.9343 -DE/DX = 0.0 ! ! Y6 -0.0306 -DE/DX = 0.0 ! ! Z6 2.0644 -DE/DX = 0.0 ! ! X7 -0.9413 -DE/DX = 0.0 ! ! Y7 0.02 -DE/DX = 0.0 ! ! Z7 2.0386 -DE/DX = 0.0 ! ! X8 1.39 -DE/DX = 0.0 ! ! Y8 -0.0187 -DE/DX = 0.0 ! ! Z8 -1.7641 -DE/DX = 0.0 ! ! X9 2.2637 -DE/DX = 0.0 ! ! Y9 0.0309 -DE/DX = 0.0 ! ! Z9 -0.104 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.78325 NET REACTION COORDINATE UP TO THIS POINT = 0.09986 # 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 15:42:47 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 0.005199 0.000548 0.002443 2 2 C 0 0.002849 -0.000399 1.492010 3 3 C 0 1.332562 0.001335 -0.673366 4 4 H 0 -0.592065 -0.867247 -0.366547 5 5 H 0 -0.594284 0.868343 -0.362847 6 6 H 0 0.931387 -0.061909 2.065791 7 7 H 0 -0.942657 0.040156 2.037042 8 8 H 0 1.391414 -0.038568 -1.763188 9 9 H 0 2.264014 0.061532 -0.103630 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005199 0.000548 0.002443 2 6 0 0.002849 -0.000399 1.492010 3 6 0 1.332562 0.001335 -0.673366 4 1 0 -0.592065 -0.867247 -0.366547 5 1 0 -0.594284 0.868343 -0.362847 6 1 0 0.931387 -0.061909 2.065791 7 1 0 -0.942657 0.040156 2.037042 8 1 0 1.391414 -0.038568 -1.763188 9 1 0 2.264014 0.061532 -0.103630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489569 0.000000 3 C 1.489501 2.541061 0.000000 4 H 1.116219 2.135317 2.133720 0.000000 5 H 1.116192 2.133489 2.135617 1.735596 0.000000 6 H 2.262550 1.093248 2.769101 2.980896 3.015182 7 H 2.244903 1.092102 3.538988 2.592978 2.562562 8 H 2.245122 3.539192 1.092139 2.563494 2.593538 9 H 2.262127 2.768171 1.093538 3.014787 2.981276 6 7 8 9 6 H 0.000000 7 H 1.877041 0.000000 8 H 3.856585 4.460474 0.000000 9 H 2.549023 3.855603 1.877654 0.000000 Interatomic angles: C2-C1-C3=117.0727 C2-C1-H4=109.2222 C3-C1-H4=109.1024 C2-H4-C3= 73.0581 C2-C1-H5=109.0814 C3-C1-H5=109.2518 C2-H5-C3= 73.0567 H4-C1-H5=102.056 C2-H5-H4= 66.0652 C3-H4-H5= 66.0705 C1-C2-H6=121.5698 C3-C1-H6= 92.8079 C3-C2-H6= 90.1623 H4-C1-H6=119.9367 H4-C2-H6=132.1139 H4-C3-H6= 73.6075 H5-C1-H6=122.6679 H5-C2-H6=135.8012 H5-C3-H6= 74.6171 H5-H4-H6= 74.2612 C1-C2-H7=120.027 C3-C1-H7=141.9493 C3-C2-H7=151.4385 H4-C1-H7= 95.0138 H4-C2-H7=102.0197 C3-H4-H7= 96.4766 H5-C1-H7= 93.2172 H5-C2-H7=100.1632 C3-H5-H7= 97.3322 H4-H5-H7= 71.2756 C1-H7-H6= 65.8812 H6-C2-H7=118.3912 C3-H6-H7= 97.3686 H4-H7-H6= 81.9624 H5-H7-H6= 84.0412 C2-C1-H8=141.9424 C1-C3-H8=120.0499 C2-C3-H8=151.4643 H4-C1-H8= 93.2595 C2-H4-H8= 97.3197 H4-C3-H8=100.2081 H5-C1-H8= 95.0362 C2-H5-H8= 96.4734 H5-C3-H8=102.037 H5-H4-H8= 71.2699 H6-C1-H8=117.6429 H6-C3-H8=173.7519 H6-H4-H8= 87.8101 H6-H5-H8= 86.5377 H7-C1-H8=166.8455 H7-H4-H8=119.7699 H7-H5-H8=119.784 C2-C1-H9= 92.7789 C1-C3-H9=121.5137 C2-C3-H9= 90.1026 H4-C1-H9=122.6668 H4-C2-H9= 74.6299 H4-C3-H9=135.7087 H5-C1-H9=119.9992 H5-C2-H9= 73.6425 H5-C3-H9=132.0987 H4-H5-H9= 74.2366 H6-C1-H9= 68.577 C2-H6-H9= 89.6922 C3-H9-H6= 89.7387 H4-H6-H9= 65.5318 H5-H9-H6= 65.5356 H7-C1-H9=117.6216 H7-C2-H9=173.7418 H7-H4-H9= 86.5281 H7-H5-H9= 87.7906 H7-H6-H9=120.4174 C1-H8-H9= 65.8534 C2-H9-H8= 97.3925 H8-C3-H9=118.425 H4-H8-H9= 83.9888 H5-H8-H9= 81.9493 H6-H9-H8=120.4431 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3436479 9.4357860 7.9359053 Leave Link 202 at Fri Mar 20 15:42:48 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 69.0568817780 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 15:42:49 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 15:42:50 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 15:42:52 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= -117.832710339302 Leave Link 401 at Fri Mar 20 15:42:53 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= -117.802884868851 DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802884868851 IErMin= 1 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 3.61D-04 BMatP= 3.61D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-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=3.06D-04 MaxDP=6.66D-03 OVMax= 7.79D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803116457575 Delta-E= -0.000231588724 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803116457575 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 3.61D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.128D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+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=7.00D-05 MaxDP=1.06D-03 DE=-2.32D-04 OVMax= 1.94D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803129505034 Delta-E= -0.000013047459 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803129505034 IErMin= 3 ErrMin= 5.60D-05 ErrMax= 5.60D-05 EMaxC= 1.00D-01 BMatC= 7.17D-07 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01-0.279D+00 0.127D+01 Coeff: 0.124D-01-0.279D+00 0.127D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=3.92D-04 DE=-1.30D-05 OVMax= 5.38D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803130225632 Delta-E= -0.000000720598 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803130225632 IErMin= 4 ErrMin= 3.10D-05 ErrMax= 3.10D-05 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 7.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-01-0.180D+00 0.579D+00 0.589D+00 Coeff: 0.117D-01-0.180D+00 0.579D+00 0.589D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=8.61D-05 DE=-7.21D-07 OVMax= 9.46D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803160947404 Delta-E= -0.000030721772 Rises=F Damp=F DIIS: error= 7.79D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803160947404 IErMin= 1 ErrMin= 7.79D-06 ErrMax= 7.79D-06 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 2.23D-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=8.61D-05 DE=-3.07D-05 OVMax= 5.42D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803160953162 Delta-E= -0.000000005758 Rises=F Damp=F DIIS: error= 5.71D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803160953162 IErMin= 2 ErrMin= 5.71D-06 ErrMax= 5.71D-06 EMaxC= 1.00D-01 BMatC= 8.58D-09 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D+00 0.658D+00 Coeff: 0.342D+00 0.658D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.86D-07 MaxDP=2.06D-05 DE=-5.76D-09 OVMax= 1.84D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803160955227 Delta-E= -0.000000002064 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803160955227 IErMin= 3 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 8.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-01 0.260D+00 0.777D+00 Coeff: -0.365D-01 0.260D+00 0.777D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=5.41D-06 DE=-2.06D-09 OVMax= 7.10D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803160955601 Delta-E= -0.000000000375 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803160955601 IErMin= 4 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 7.57D-12 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-02-0.107D-01 0.557D-02 0.101D+01 Coeff: -0.495D-02-0.107D-01 0.557D-02 0.101D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=8.20D-07 DE=-3.75D-10 OVMax= 1.29D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803160955606 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.96D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803160955606 IErMin= 5 ErrMin= 5.96D-08 ErrMax= 5.96D-08 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 7.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-02-0.329D-01-0.890D-01 0.203D+00 0.916D+00 Coeff: 0.313D-02-0.329D-01-0.890D-01 0.203D+00 0.916D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=3.41D-07 DE=-4.66D-12 OVMax= 4.59D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803160955607 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803160955607 IErMin= 6 ErrMin= 3.60D-08 ErrMax= 3.60D-08 EMaxC= 1.00D-01 BMatC= 4.47D-13 BMatP= 1.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-02-0.140D-01-0.417D-01-0.806D-02 0.440D+00 0.622D+00 Coeff: 0.191D-02-0.140D-01-0.417D-01-0.806D-02 0.440D+00 0.622D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.41D-09 MaxDP=1.14D-07 DE=-1.22D-12 OVMax= 1.43D-07 SCF Done: E(UB+HF-LYP) = -117.803160956 A.U. after 10 cycles Convg = 0.5413D-08 -V/T = 2.0085 S**2 = 0.9846 KE= 1.168051135557D+02 PE=-4.102427517487D+02 EE= 1.065775954594D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9846, after 0.0524 Leave Link 502 at Fri Mar 20 15:43:10 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 15:43:11 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 15:43:12 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 15:43:14 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 15:44:18 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= 2.14D-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 32.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 15:45:15 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 15:45:16 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 15:45:17 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 15:46:10 2009, MaxMem= 157286400 cpu: 51.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30760627D-01-1.65551910D-04-8.02680385D-02 Polarizability= 3.62298280D+01-1.26264674D-01 2.18890815D+01 -2.62778988D+00 1.96407400D-01 3.88942293D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075385 -0.000001968 -0.000017183 2 6 0.000170810 -0.000022066 0.000293061 3 6 0.000512756 0.000033023 0.000166763 4 1 0.000012869 0.000001025 -0.000008400 5 1 0.000011648 0.000000130 -0.000007730 6 1 -0.000300119 -0.000036083 -0.000232371 7 1 0.000115315 0.000031935 -0.000036247 8 1 0.000029427 -0.000029645 0.000160306 9 1 -0.000477322 0.000023648 -0.000318199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512756 RMS 0.000185779 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000075( 1) -0.000002( 10) -0.000017( 19) 2 C 0.000171( 2) -0.000022( 11) 0.000293( 20) 3 C 0.000513( 3) 0.000033( 12) 0.000167( 21) 4 H 0.000013( 4) 0.000001( 13) -0.000008( 22) 5 H 0.000012( 5) 0.000000( 14) -0.000008( 23) 6 H -0.000300( 6) -0.000036( 15) -0.000232( 24) 7 H 0.000115( 7) 0.000032( 16) -0.000036( 25) 8 H 0.000029( 8) -0.000030( 17) 0.000160( 26) 9 H -0.000477( 9) 0.000024( 18) -0.000318( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000512756 RMS 0.000185779 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480190D+00 2 -0.116623D-03 0.420660D+00 3 -0.790681D-02 -0.168953D-04 0.488103D+00 4 -0.778480D-01 0.185840D-02 -0.968585D-03 0.628065D+00 5 0.276078D-02 -0.383769D-01 0.440682D-03 -0.317505D-01 0.457510D-01 6 0.724594D-02 0.889545D-03 -0.237587D+00 0.178222D-02 -0.382039D-02 7 -0.202351D+00 -0.159960D-02 0.703951D-01 -0.426283D-02 -0.348514D-03 8 -0.157260D-02 -0.384015D-01 -0.220165D-02 0.787606D-03 0.175015D-02 9 0.622703D-01 -0.119523D-02 -0.113041D+00 0.339218D-01 -0.705176D-03 10 -0.993479D-01 -0.101657D+00 -0.364481D-01 0.205867D-03 -0.562578D-03 11 -0.978235D-01 -0.175901D+00 -0.592894D-01 0.160370D-02 0.305699D-02 12 -0.378689D-01 -0.632539D-01 -0.620639D-01 -0.164828D-01 -0.187765D-01 13 -0.997123D-01 0.102370D+00 -0.376359D-01 0.654246D-04 0.908443D-03 14 0.971156D-01 -0.175952D+00 0.605221D-01 -0.128300D-02 0.261550D-02 15 -0.363389D-01 0.621432D-01 -0.617427D-01 -0.175560D-01 0.192275D-01 16 0.342791D-02 0.181384D-03 0.471163D-02 -0.266044D+00 0.165617D-01 17 -0.561726D-03 0.569119D-02 -0.359538D-03 0.173609D-01 -0.688554D-02 18 -0.211248D-01 0.179603D-02 -0.752012D-02 -0.127493D+00 0.872234D-02 19 0.358764D-02 -0.247148D-03 -0.526609D-02 -0.276257D+00 0.121818D-01 20 -0.122863D-03 -0.170496D-02 0.325097D-03 0.117274D-01 -0.837577D-02 21 0.266967D-01 -0.825232D-03 -0.677496D-02 0.122934D+00 -0.502455D-02 22 0.402993D-02 0.830819D-03 0.264945D-01 -0.548861D-02 0.162860D-03 23 -0.226390D-03 -0.169441D-02 0.250205D-03 -0.861746D-04 0.927574D-03 24 -0.548946D-02 -0.152165D-03 -0.715805D-02 0.283183D-02 -0.938529D-04 25 -0.119761D-01 -0.162093D-02 -0.133757D-01 0.156370D-02 0.860321D-04 26 0.547334D-03 0.567934D-02 0.329425D-03 -0.218316D-03 -0.462983D-03 27 0.125159D-01 0.614645D-03 0.778504D-02 0.103084D-02 0.300044D-04 6 7 8 9 10 6 0.547632D+00 7 0.372954D-02 0.564640D+00 8 -0.154752D-04 0.172466D-01 0.457164D-01 9 -0.233647D-01 0.333131D-01 0.260907D-01 0.610130D+00 10 -0.353959D-02 -0.224004D-01 -0.175328D-01 -0.617474D-02 0.116335D+00 11 -0.240829D-02 -0.703485D-03 0.262350D-02 0.177911D-02 0.107484D+00 12 -0.183438D-01 0.827791D-02 0.789939D-02 0.479001D-02 0.421116D-01 13 -0.313736D-02 -0.226140D-01 0.169821D-01 -0.494359D-02 0.712557D-02 14 0.141714D-02 0.143587D-02 0.305542D-02 -0.251405D-02 0.117274D-01 15 -0.176856D-01 0.805891D-02 -0.801144D-02 0.449575D-02 0.282153D-02 16 -0.129506D+00 0.145019D-02 -0.757037D-04 0.103429D-02 0.826553D-05 17 0.912325D-02 0.222065D-03 -0.449206D-03 0.124280D-03 -0.117221D-03 18 -0.129963D+00 -0.240811D-02 -0.603335D-04 0.226175D-02 -0.712969D-03 19 0.125850D+00 0.477534D-03 0.110885D-04 -0.194093D-03 0.322391D-03 20 -0.499632D-02 0.784864D-04 0.928580D-03 0.549492D-04 0.352455D-03 21 -0.123395D+00 -0.297488D-02 -0.186939D-03 -0.541655D-02 -0.285664D-03 22 0.506197D-04 -0.542003D-01 -0.994192D-03 0.103963D-01 0.818960D-03 23 -0.505137D-04 -0.821934D-03 -0.833129D-02 -0.124819D-01 0.878824D-03 24 0.551705D-03 0.133593D-01 -0.128872D-01 -0.345239D+00 0.259378D-03 25 -0.247548D-02 -0.260740D+00 -0.148521D-01 -0.129623D+00 -0.306816D-02 26 -0.138949D-03 -0.155094D-01 -0.689199D-02 -0.111526D-01 -0.573936D-03 27 0.215509D-02 -0.131751D+00 -0.106270D-01 -0.134615D+00 0.196854D-02 11 12 13 14 15 11 0.198710D+00 12 0.663919D-01 0.739142D-01 13 -0.117124D-01 0.275162D-02 0.116621D+00 14 -0.268109D-01 0.718736D-02 -0.107813D+00 0.198765D+00 15 -0.721532D-02 0.429940D-02 0.419874D-01 -0.659037D-01 0.736607D-01 16 0.686342D-03 0.292739D-03 0.120754D-03 -0.919735D-03 0.353573D-03 17 -0.159576D-02 -0.452151D-03 0.198265D-03 -0.138189D-02 0.541076D-03 18 0.410280D-03 -0.312910D-02 -0.740392D-03 -0.501452D-03 -0.369605D-02 19 0.430229D-04 0.484247D-03 0.418364D-03 -0.292269D-04 0.462293D-03 20 0.629073D-03 0.720431D-03 -0.591581D-03 0.668518D-03 -0.691163D-03 21 -0.509481D-03 0.626321D-03 -0.252391D-03 0.494574D-03 0.839015D-03 22 -0.441677D-03 -0.446438D-03 0.629944D-03 0.445295D-03 -0.435189D-03 23 0.662844D-03 0.217504D-03 -0.798451D-03 0.625103D-03 0.836926D-05 24 0.253876D-03 0.409327D-03 0.332022D-03 -0.273375D-03 0.295688D-03 25 0.863643D-03 0.879993D-03 -0.265527D-02 -0.678867D-03 0.646428D-03 26 -0.137496D-02 0.660031D-04 0.456669D-03 -0.158496D-02 -0.985003D-04 27 0.587326D-03 -0.502496D-03 0.163864D-02 -0.428567D-03 -0.466195D-03 16 17 18 19 20 16 0.273595D+00 17 -0.175023D-01 0.267380D-02 18 0.137648D+00 -0.965295D-02 0.133012D+00 19 -0.129660D-01 0.530921D-03 0.131731D-01 0.283731D+00 20 0.109482D-02 0.214420D-02 -0.799584D-03 -0.125312D-01 0.495737D-02 21 -0.138470D-01 0.636008D-03 0.871371D-02 -0.134237D+00 0.535274D-02 22 0.150932D-03 -0.394685D-04 0.330201D-03 0.271551D-03 -0.357225D-04 23 -0.320208D-04 -0.311204D-03 -0.165590D-04 0.566633D-05 0.106504D-02 24 0.138635D-04 -0.211863D-04 0.307030D-03 -0.153622D-03 0.133226D-04 25 0.256921D-03 -0.914868D-04 0.132845D-02 0.414174D-03 0.282379D-04 26 0.543497D-05 0.114410D-03 0.102230D-03 0.351510D-04 -0.312052D-03 27 -0.700845D-03 0.612055D-04 0.133765D-04 -0.118883D-03 0.205327D-04 21 22 23 24 25 21 0.125911D+00 22 0.177130D-02 0.497713D-01 23 0.372882D-04 0.862944D-03 0.493824D-02 24 -0.548642D-03 -0.157345D-01 0.133387D-01 0.359629D+00 25 0.195088D-03 0.401624D-02 0.217535D-03 0.458124D-02 0.272188D+00 26 0.255924D-04 -0.790857D-03 0.211811D-02 -0.178111D-03 0.160480D-01 27 0.451227D-04 -0.224267D-01 -0.130307D-02 -0.824700D-02 0.137843D+00 26 27 26 0.271508D-02 27 0.110449D-01 0.133832D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480190D+00 2 -0.778480D-01 0.628065D+00 3 -0.202351D+00 -0.426283D-02 0.564640D+00 4 -0.993479D-01 0.205867D-03 -0.224004D-01 0.116335D+00 5 -0.997123D-01 0.654246D-04 -0.226140D-01 0.712557D-02 0.116621D+00 6 0.342791D-02 -0.266044D+00 0.145019D-02 0.826553D-05 0.120754D-03 7 0.358764D-02 -0.276257D+00 0.477534D-03 0.322391D-03 0.418364D-03 8 0.402993D-02 -0.548861D-02 -0.542003D-01 0.818960D-03 0.629944D-03 9 -0.119761D-01 0.156370D-02 -0.260740D+00 -0.306816D-02 -0.265527D-02 10 -0.116623D-03 0.185840D-02 -0.159960D-02 -0.101657D+00 0.102370D+00 11 0.276078D-02 -0.317505D-01 -0.348514D-03 -0.562578D-03 0.908443D-03 12 -0.157260D-02 0.787606D-03 0.172466D-01 -0.175328D-01 0.169821D-01 13 -0.978235D-01 0.160370D-02 -0.703485D-03 0.107484D+00 -0.117124D-01 14 0.971156D-01 -0.128300D-02 0.143587D-02 0.117274D-01 -0.107813D+00 15 -0.561726D-03 0.173609D-01 0.222065D-03 -0.117221D-03 0.198265D-03 16 -0.122863D-03 0.117274D-01 0.784864D-04 0.352455D-03 -0.591581D-03 17 -0.226390D-03 -0.861746D-04 -0.821934D-03 0.878824D-03 -0.798451D-03 18 0.547334D-03 -0.218316D-03 -0.155094D-01 -0.573936D-03 0.456669D-03 19 -0.790681D-02 -0.968585D-03 0.703951D-01 -0.364481D-01 -0.376359D-01 20 0.724594D-02 0.178222D-02 0.372954D-02 -0.353959D-02 -0.313736D-02 21 0.622703D-01 0.339218D-01 0.333131D-01 -0.617474D-02 -0.494359D-02 22 -0.378689D-01 -0.164828D-01 0.827791D-02 0.421116D-01 0.275162D-02 23 -0.363389D-01 -0.175560D-01 0.805891D-02 0.282153D-02 0.419874D-01 24 -0.211248D-01 -0.127493D+00 -0.240811D-02 -0.712969D-03 -0.740392D-03 25 0.266967D-01 0.122934D+00 -0.297488D-02 -0.285664D-03 -0.252391D-03 26 -0.548946D-02 0.283183D-02 0.133593D-01 0.259378D-03 0.332022D-03 27 0.125159D-01 0.103084D-02 -0.131751D+00 0.196854D-02 0.163864D-02 6 7 8 9 10 6 0.273595D+00 7 -0.129660D-01 0.283731D+00 8 0.150932D-03 0.271551D-03 0.497713D-01 9 0.256921D-03 0.414174D-03 0.401624D-02 0.272188D+00 10 0.181384D-03 -0.247148D-03 0.830819D-03 -0.162093D-02 0.420660D+00 11 0.165617D-01 0.121818D-01 0.162860D-03 0.860321D-04 -0.383769D-01 12 -0.757037D-04 0.110885D-04 -0.994192D-03 -0.148521D-01 -0.384015D-01 13 0.686342D-03 0.430229D-04 -0.441677D-03 0.863643D-03 -0.175901D+00 14 -0.919735D-03 -0.292269D-04 0.445295D-03 -0.678867D-03 -0.175952D+00 15 -0.175023D-01 0.530921D-03 -0.394685D-04 -0.914868D-04 0.569119D-02 16 0.109482D-02 -0.125312D-01 -0.357225D-04 0.282379D-04 -0.170496D-02 17 -0.320208D-04 0.566633D-05 0.862944D-03 0.217535D-03 -0.169441D-02 18 0.543497D-05 0.351510D-04 -0.790857D-03 0.160480D-01 0.567934D-02 19 0.471163D-02 -0.526609D-02 0.264945D-01 -0.133757D-01 -0.168953D-04 20 -0.129506D+00 0.125850D+00 0.506197D-04 -0.247548D-02 0.889545D-03 21 0.103429D-02 -0.194093D-03 0.103963D-01 -0.129623D+00 -0.119523D-02 22 0.292739D-03 0.484247D-03 -0.446438D-03 0.879993D-03 -0.632539D-01 23 0.353573D-03 0.462293D-03 -0.435189D-03 0.646428D-03 0.621432D-01 24 0.137648D+00 0.131731D-01 0.330201D-03 0.132845D-02 0.179603D-02 25 -0.138470D-01 -0.134237D+00 0.177130D-02 0.195088D-03 -0.825232D-03 26 0.138635D-04 -0.153622D-03 -0.157345D-01 0.458124D-02 -0.152165D-03 27 -0.700845D-03 -0.118883D-03 -0.224267D-01 0.137843D+00 0.614645D-03 11 12 13 14 15 11 0.457510D-01 12 0.175015D-02 0.457164D-01 13 0.305699D-02 0.262350D-02 0.198710D+00 14 0.261550D-02 0.305542D-02 -0.268109D-01 0.198765D+00 15 -0.688554D-02 -0.449206D-03 -0.159576D-02 -0.138189D-02 0.267380D-02 16 -0.837577D-02 0.928580D-03 0.629073D-03 0.668518D-03 0.214420D-02 17 0.927574D-03 -0.833129D-02 0.662844D-03 0.625103D-03 -0.311204D-03 18 -0.462983D-03 -0.689199D-02 -0.137496D-02 -0.158496D-02 0.114410D-03 19 0.440682D-03 -0.220165D-02 -0.592894D-01 0.605221D-01 -0.359538D-03 20 -0.382039D-02 -0.154752D-04 -0.240829D-02 0.141714D-02 0.912325D-02 21 -0.705176D-03 0.260907D-01 0.177911D-02 -0.251405D-02 0.124280D-03 22 -0.187765D-01 0.789939D-02 0.663919D-01 0.718736D-02 -0.452151D-03 23 0.192275D-01 -0.801144D-02 -0.721532D-02 -0.659037D-01 0.541076D-03 24 0.872234D-02 -0.603335D-04 0.410280D-03 -0.501452D-03 -0.965295D-02 25 -0.502455D-02 -0.186939D-03 -0.509481D-03 0.494574D-03 0.636008D-03 26 -0.938529D-04 -0.128872D-01 0.253876D-03 -0.273375D-03 -0.211863D-04 27 0.300044D-04 -0.106270D-01 0.587326D-03 -0.428567D-03 0.612055D-04 16 17 18 19 20 16 0.495737D-02 17 0.106504D-02 0.493824D-02 18 -0.312052D-03 0.211811D-02 0.271508D-02 19 0.325097D-03 0.250205D-03 0.329425D-03 0.488103D+00 20 -0.499632D-02 -0.505137D-04 -0.138949D-03 -0.237587D+00 0.547632D+00 21 0.549492D-04 -0.124819D-01 -0.111526D-01 -0.113041D+00 -0.233647D-01 22 0.720431D-03 0.217504D-03 0.660031D-04 -0.620639D-01 -0.183438D-01 23 -0.691163D-03 0.836926D-05 -0.985003D-04 -0.617427D-01 -0.176856D-01 24 -0.799584D-03 -0.165590D-04 0.102230D-03 -0.752012D-02 -0.129963D+00 25 0.535274D-02 0.372882D-04 0.255924D-04 -0.677496D-02 -0.123395D+00 26 0.133226D-04 0.133387D-01 -0.178111D-03 -0.715805D-02 0.551705D-03 27 0.205327D-04 -0.130307D-02 0.110449D-01 0.778504D-02 0.215509D-02 21 22 23 24 25 21 0.610130D+00 22 0.479001D-02 0.739142D-01 23 0.449575D-02 0.429940D-02 0.736607D-01 24 0.226175D-02 -0.312910D-02 -0.369605D-02 0.133012D+00 25 -0.541655D-02 0.626321D-03 0.839015D-03 0.871371D-02 0.125911D+00 26 -0.345239D+00 0.409327D-03 0.295688D-03 0.307030D-03 -0.548642D-03 27 -0.134615D+00 -0.502496D-03 -0.466195D-03 0.133765D-04 0.451227D-04 26 27 26 0.359629D+00 27 -0.824700D-02 0.133832D+00 Leave Link 716 at Fri Mar 20 15:46:11 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 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 0.48019 Y1 -0.00012 0.42066 Z1 -0.00791 -0.00002 0.48810 X2 -0.07785 0.00186 -0.00097 0.62807 Y2 0.00276 -0.03838 0.00044 -0.03175 0.04575 Z2 0.00725 0.00089 -0.23759 0.00178 -0.00382 X3 -0.20235 -0.00160 0.07040 -0.00426 -0.00035 Y3 -0.00157 -0.03840 -0.00220 0.00079 0.00175 Z3 0.06227 -0.00120 -0.11304 0.03392 -0.00071 X4 -0.09935 -0.10166 -0.03645 0.00021 -0.00056 Y4 -0.09782 -0.17590 -0.05929 0.00160 0.00306 Z4 -0.03787 -0.06325 -0.06206 -0.01648 -0.01878 X5 -0.09971 0.10237 -0.03764 0.00007 0.00091 Y5 0.09712 -0.17595 0.06052 -0.00128 0.00262 Z5 -0.03634 0.06214 -0.06174 -0.01756 0.01923 X6 0.00343 0.00018 0.00471 -0.26604 0.01656 Y6 -0.00056 0.00569 -0.00036 0.01736 -0.00689 Z6 -0.02112 0.00180 -0.00752 -0.12749 0.00872 X7 0.00359 -0.00025 -0.00527 -0.27626 0.01218 Y7 -0.00012 -0.00170 0.00033 0.01173 -0.00838 Z7 0.02670 -0.00083 -0.00677 0.12293 -0.00502 X8 0.00403 0.00083 0.02649 -0.00549 0.00016 Y8 -0.00023 -0.00169 0.00025 -0.00009 0.00093 Z8 -0.00549 -0.00015 -0.00716 0.00283 -0.00009 X9 -0.01198 -0.00162 -0.01338 0.00156 0.00009 Y9 0.00055 0.00568 0.00033 -0.00022 -0.00046 Z9 0.01252 0.00061 0.00779 0.00103 0.00003 Z2 X3 Y3 Z3 X4 Z2 0.54763 X3 0.00373 0.56464 Y3 -0.00002 0.01725 0.04572 Z3 -0.02336 0.03331 0.02609 0.61013 X4 -0.00354 -0.02240 -0.01753 -0.00617 0.11634 Y4 -0.00241 -0.00070 0.00262 0.00178 0.10748 Z4 -0.01834 0.00828 0.00790 0.00479 0.04211 X5 -0.00314 -0.02261 0.01698 -0.00494 0.00713 Y5 0.00142 0.00144 0.00306 -0.00251 0.01173 Z5 -0.01769 0.00806 -0.00801 0.00450 0.00282 X6 -0.12951 0.00145 -0.00008 0.00103 0.00001 Y6 0.00912 0.00022 -0.00045 0.00012 -0.00012 Z6 -0.12996 -0.00241 -0.00006 0.00226 -0.00071 X7 0.12585 0.00048 0.00001 -0.00019 0.00032 Y7 -0.00500 0.00008 0.00093 0.00005 0.00035 Z7 -0.12340 -0.00297 -0.00019 -0.00542 -0.00029 X8 0.00005 -0.05420 -0.00099 0.01040 0.00082 Y8 -0.00005 -0.00082 -0.00833 -0.01248 0.00088 Z8 0.00055 0.01336 -0.01289 -0.34524 0.00026 X9 -0.00248 -0.26074 -0.01485 -0.12962 -0.00307 Y9 -0.00014 -0.01551 -0.00689 -0.01115 -0.00057 Z9 0.00216 -0.13175 -0.01063 -0.13462 0.00197 Y4 Z4 X5 Y5 Z5 Y4 0.19871 Z4 0.06639 0.07391 X5 -0.01171 0.00275 0.11662 Y5 -0.02681 0.00719 -0.10781 0.19876 Z5 -0.00722 0.00430 0.04199 -0.06590 0.07366 X6 0.00069 0.00029 0.00012 -0.00092 0.00035 Y6 -0.00160 -0.00045 0.00020 -0.00138 0.00054 Z6 0.00041 -0.00313 -0.00074 -0.00050 -0.00370 X7 0.00004 0.00048 0.00042 -0.00003 0.00046 Y7 0.00063 0.00072 -0.00059 0.00067 -0.00069 Z7 -0.00051 0.00063 -0.00025 0.00049 0.00084 X8 -0.00044 -0.00045 0.00063 0.00045 -0.00044 Y8 0.00066 0.00022 -0.00080 0.00063 0.00001 Z8 0.00025 0.00041 0.00033 -0.00027 0.00030 X9 0.00086 0.00088 -0.00266 -0.00068 0.00065 Y9 -0.00137 0.00007 0.00046 -0.00158 -0.00010 Z9 0.00059 -0.00050 0.00164 -0.00043 -0.00047 X6 Y6 Z6 X7 Y7 X6 0.27360 Y6 -0.01750 0.00267 Z6 0.13765 -0.00965 0.13301 X7 -0.01297 0.00053 0.01317 0.28373 Y7 0.00109 0.00214 -0.00080 -0.01253 0.00496 Z7 -0.01385 0.00064 0.00871 -0.13424 0.00535 X8 0.00015 -0.00004 0.00033 0.00027 -0.00004 Y8 -0.00003 -0.00031 -0.00002 0.00001 0.00107 Z8 0.00001 -0.00002 0.00031 -0.00015 0.00001 X9 0.00026 -0.00009 0.00133 0.00041 0.00003 Y9 0.00001 0.00011 0.00010 0.00004 -0.00031 Z9 -0.00070 0.00006 0.00001 -0.00012 0.00002 Z7 X8 Y8 Z8 X9 Z7 0.12591 X8 0.00177 0.04977 Y8 0.00004 0.00086 0.00494 Z8 -0.00055 -0.01573 0.01334 0.35963 X9 0.00020 0.00402 0.00022 0.00458 0.27219 Y9 0.00003 -0.00079 0.00212 -0.00018 0.01605 Z9 0.00005 -0.02243 -0.00130 -0.00825 0.13784 Y9 Z9 Y9 0.00272 Z9 0.01104 0.13383 ANGLE THETA= 95.36240 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 0.00982 -0.00002 0.00000 -0.00063 -0.00063 0.00919 Y1 0.00104 0.00000 0.00000 -0.00001 -0.00001 0.00103 Z1 0.00462 0.00000 0.00000 -0.00010 -0.00010 0.00451 X2 0.00538 0.00005 0.00000 0.00077 0.00077 0.00615 Y2 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 Z2 2.81949 0.00009 0.00000 0.00006 0.00006 2.81955 X3 2.51818 0.00014 0.00000 -0.00024 -0.00024 2.51794 Y3 0.00252 0.00001 0.00000 0.00001 0.00001 0.00253 Z3 -1.27248 0.00005 0.00000 0.00013 0.00013 -1.27234 X4 -1.11884 0.00001 0.00000 -0.00043 -0.00043 -1.11927 Y4 -1.63886 0.00000 0.00000 -0.00010 -0.00010 -1.63896 Z4 -0.69267 -0.00001 0.00000 -0.00007 -0.00007 -0.69274 X5 -1.12303 0.00001 0.00000 -0.00044 -0.00044 -1.12347 Y5 1.64093 0.00000 0.00000 0.00007 0.00007 1.64100 Z5 -0.68568 -0.00001 0.00000 -0.00012 -0.00012 -0.68581 X6 1.76007 -0.00030 0.00000 0.00120 0.00120 1.76126 Y6 -0.11699 0.00001 0.00000 -0.00002 -0.00002 -0.11701 Z6 3.90378 -0.00023 0.00000 -0.00260 -0.00260 3.90118 X7 -1.78136 0.00012 0.00000 0.00212 0.00212 -1.77924 Y7 0.07588 0.00001 0.00000 0.00010 0.00010 0.07599 Z7 3.84945 -0.00003 0.00000 0.00171 0.00171 3.85116 X8 2.62939 0.00003 0.00000 0.00045 0.00045 2.62985 Y8 -0.07288 0.00000 0.00000 -0.00017 -0.00017 -0.07305 Z8 -3.33194 0.00016 0.00000 0.00060 0.00060 -3.33134 X9 4.27837 -0.00048 0.00000 -0.00169 -0.00169 4.27668 Y9 0.11628 -0.00002 0.00000 0.00010 0.00010 0.11638 Z9 -0.19583 -0.00032 0.00000 -0.00056 -0.00056 -0.19639 Item Value Threshold Pt 2 Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.002602 0.001800 NO RMS Displacement 0.000880 0.001200 YES Predicted change in energy=-7.942350D-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 15:46:13 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 0.004865 0.000545 0.002388 2 2 C 0 0.003257 -0.000399 1.492041 3 3 C 0 1.332434 0.001339 -0.673295 4 4 H 0 -0.592293 -0.867299 -0.366581 5 5 H 0 -0.594515 0.868379 -0.362913 6 6 H 0 0.932020 -0.061917 2.064414 7 7 H 0 -0.941533 0.040210 2.037947 8 8 H 0 1.391655 -0.038655 -1.762871 9 9 H 0 2.263120 0.061585 -0.103924 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004865 0.000545 0.002388 2 6 0 0.003257 -0.000399 1.492041 3 6 0 1.332434 0.001339 -0.673295 4 1 0 -0.592293 -0.867299 -0.366581 5 1 0 -0.594515 0.868379 -0.362913 6 1 0 0.932020 -0.061917 2.064414 7 1 0 -0.941533 0.040210 2.037947 8 1 0 1.391655 -0.038655 -1.762871 9 1 0 2.263120 0.061585 -0.103924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489654 0.000000 3 C 1.489627 2.540747 0.000000 4 H 1.116195 2.135573 2.133819 0.000000 5 H 1.116170 2.133766 2.135703 1.735684 0.000000 6 H 2.261740 1.092702 2.767560 2.980253 3.014577 7 H 2.245160 1.091921 3.538824 2.593704 2.563282 8 H 2.245186 3.538864 1.091916 2.563654 2.593735 9 H 2.261580 2.767296 1.092698 3.014167 2.980615 6 7 8 9 6 H 0.000000 7 H 1.876521 0.000000 8 H 3.854856 4.460516 0.000000 9 H 2.547307 3.854591 1.876594 0.000000 Interatomic angles: C2-C1-C3=117.0363 C2-C1-H4=109.2378 C3-C1-H4=109.103 C2-H4-C3= 73.0406 C2-C1-H5=109.0985 C3-C1-H5=109.2512 C2-H5-C3= 73.039 H4-C1-H5=102.0661 C2-H5-H4= 66.0664 C3-H4-H5= 66.0699 C1-C2-H6=121.5292 C3-C1-H6= 92.7639 C3-C2-H6= 90.1031 H4-C1-H6=119.9477 H4-C2-H6=132.0719 H4-C3-H6= 73.6205 H5-C1-H6=122.6826 H5-C2-H6=135.7588 H5-C3-H6= 74.6317 H5-H4-H6= 74.2579 C1-C2-H7=120.057 C3-C1-H7=141.8974 C3-C2-H7=151.4869 H4-C1-H7= 95.044 H4-C2-H7=102.0589 C3-H4-H7= 96.4466 H5-C1-H7= 93.2465 H5-C2-H7=100.1998 C3-H5-H7= 97.3022 H4-H5-H7= 71.2805 C1-H7-H6= 65.8557 H6-C2-H7=118.4018 C3-H6-H7= 97.4266 H4-H7-H6= 81.9288 H5-H7-H6= 84.009 C2-C1-H8=141.8965 C1-C3-H8=120.0619 C2-C3-H8=151.4937 H4-C1-H8= 93.2663 C2-H4-H8= 97.296 H4-C3-H8=100.2208 H5-C1-H8= 95.0452 C2-H5-H8= 96.4485 H5-C3-H8=102.0534 H5-H4-H8= 71.2714 H6-C1-H8=117.5893 H6-C3-H8=173.7747 H6-H4-H8= 87.771 H6-H5-H8= 86.498 H7-C1-H8=166.7841 H7-H4-H8=119.7378 H7-H5-H8=119.7508 C2-C1-H9= 92.7572 C1-C3-H9=121.5167 C2-C3-H9= 90.0881 H4-C1-H9=122.6601 H4-C2-H9= 74.6269 H4-C3-H9=135.7102 H5-C1-H9=119.9892 H5-C2-H9= 73.6379 H5-C3-H9=132.0955 H4-H5-H9= 74.2332 H6-C1-H9= 68.5478 C2-H6-H9= 89.7443 C3-H9-H6= 89.7594 H4-H6-H9= 65.5452 H5-H9-H6= 65.5497 H7-C1-H9=117.5841 H7-C2-H9=173.7706 H7-H4-H9= 86.4997 H7-H5-H9= 87.7624 H7-H6-H9=120.4696 C1-H8-H9= 65.8487 C2-H9-H8= 97.4352 H8-C3-H9=118.41 H4-H8-H9= 83.9822 H5-H8-H9= 81.9395 H6-H9-H8=120.4806 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3348106 9.4381899 7.9372700 Leave Link 202 at Fri Mar 20 15:46:14 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 69.0626020807 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 15:46:15 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 15:46:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 15:46:18 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= 0.9846 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= -117.832767680074 Leave Link 401 at Fri Mar 20 15:46:19 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= -117.803130616388 DIIS: error= 4.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803130616388 IErMin= 1 ErrMin= 4.75D-05 ErrMax= 4.75D-05 EMaxC= 1.00D-01 BMatC= 9.62D-07 BMatP= 9.62D-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=1.12D-05 MaxDP=1.67D-04 OVMax= 2.06D-04 Cycle 2 Pass 0 IDiag 1: E= -117.803130983526 Delta-E= -0.000000367138 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803130983526 IErMin= 2 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 4.32D-08 BMatP= 9.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-01 0.944D+00 Coeff: 0.565D-01 0.944D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=5.50D-05 DE=-3.67D-07 OVMax= 7.26D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -117.803161767555 Delta-E= -0.000030784029 Rises=F Damp=F DIIS: error= 8.96D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803161767555 IErMin= 1 ErrMin= 8.96D-06 ErrMax= 8.96D-06 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 4.58D-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=2.45D-06 MaxDP=5.50D-05 DE=-3.08D-05 OVMax= 5.25D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803161770867 Delta-E= -0.000000003312 Rises=F Damp=F DIIS: error= 9.17D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803161770867 IErMin= 1 ErrMin= 8.96D-06 ErrMax= 9.17D-06 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 4.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D+00 0.525D+00 Coeff: 0.475D+00 0.525D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=2.74D-05 DE=-3.31D-09 OVMax= 3.09D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803161780783 Delta-E= -0.000000009916 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803161780783 IErMin= 3 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 6.55D-10 BMatP= 3.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.992D-01 0.917D+00 Coeff: -0.165D-01 0.992D-01 0.917D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=3.30D-06 DE=-9.92D-09 OVMax= 3.46D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803161780945 Delta-E= -0.000000000162 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803161780945 IErMin= 4 ErrMin= 4.72D-07 ErrMax= 4.72D-07 EMaxC= 1.00D-01 BMatC= 3.68D-11 BMatP= 6.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-01 0.381D-01 0.398D+00 0.577D+00 Coeff: -0.128D-01 0.381D-01 0.398D+00 0.577D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=8.85D-07 DE=-1.62D-10 OVMax= 1.02D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803161780955 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803161780955 IErMin= 5 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 3.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-02 0.432D-02 0.474D-01 0.212D+00 0.739D+00 Coeff: -0.290D-02 0.432D-02 0.474D-01 0.212D+00 0.739D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=1.99D-07 DE=-1.02D-11 OVMax= 6.33D-07 Cycle 8 Pass 1 IDiag 1: E= -117.803161780956 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803161780956 IErMin= 6 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 7.26D-14 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D-03-0.258D-02-0.311D-01-0.462D-01 0.500D-02 0.107D+01 Coeff: 0.996D-03-0.258D-02-0.311D-01-0.462D-01 0.500D-02 0.107D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.27D-09 MaxDP=9.34D-08 DE=-5.68D-13 OVMax= 3.17D-07 SCF Done: E(UB+HF-LYP) = -117.803161781 A.U. after 8 cycles Convg = 0.5266D-08 -V/T = 2.0085 S**2 = 0.9847 KE= 1.168072620151D+02 PE=-4.102557048798D+02 EE= 1.065826790030D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9847, after 0.0524 Leave Link 502 at Fri Mar 20 15:46:35 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 15:46:36 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 15:46:37 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 15:46:38 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 15:47:43 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= 2.05D-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 15:48:40 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 15:48:41 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 15:48:42 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 15:49:35 2009, MaxMem= 157286400 cpu: 51.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30496633D-01-1.54613070D-04-8.01014990D-02 Polarizability= 3.62053566D+01-1.26542332D-01 2.18881527D+01 -2.62684401D+00 1.96978998D-01 3.88722360D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004963 0.000000821 -0.000007089 2 6 -0.000004974 -0.000007650 -0.000004588 3 6 0.000008246 0.000007222 0.000013293 4 1 0.000001212 -0.000000098 -0.000002686 5 1 -0.000000650 0.000000261 0.000000438 6 1 -0.000002770 -0.000057034 -0.000002793 7 1 0.000002044 0.000036877 0.000000423 8 1 0.000003412 -0.000036453 0.000002651 9 1 -0.000001557 0.000056054 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057034 RMS 0.000018867 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000005( 1) 0.000001( 10) -0.000007( 19) 2 C -0.000005( 2) -0.000008( 11) -0.000005( 20) 3 C 0.000008( 3) 0.000007( 12) 0.000013( 21) 4 H 0.000001( 4) 0.000000( 13) -0.000003( 22) 5 H -0.000001( 5) 0.000000( 14) 0.000000( 23) 6 H -0.000003( 6) -0.000057( 15) -0.000003( 24) 7 H 0.000002( 7) 0.000037( 16) 0.000000( 25) 8 H 0.000003( 8) -0.000036( 17) 0.000003( 26) 9 H -0.000002( 9) 0.000056( 18) 0.000000( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000057034 RMS 0.000018867 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480095D+00 2 -0.111739D-03 0.420824D+00 3 -0.768715D-02 -0.166683D-04 0.487952D+00 4 -0.778678D-01 0.186106D-02 -0.108165D-02 0.629226D+00 5 0.276318D-02 -0.384236D-01 0.441424D-03 -0.318644D-01 0.455975D-01 6 0.716693D-02 0.889924D-03 -0.237462D+00 0.195256D-02 -0.381563D-02 7 -0.202257D+00 -0.160452D-02 0.702978D-01 -0.426254D-02 -0.348270D-03 8 -0.157782D-02 -0.384408D-01 -0.220586D-02 0.789456D-03 0.175277D-02 9 0.621519D-01 -0.119903D-02 -0.112987D+00 0.339190D-01 -0.706735D-03 10 -0.993470D-01 -0.101668D+00 -0.364447D-01 0.203863D-03 -0.561323D-03 11 -0.978342D-01 -0.175964D+00 -0.592972D-01 0.160599D-02 0.306140D-02 12 -0.378649D-01 -0.632642D-01 -0.620802D-01 -0.164876D-01 -0.187788D-01 13 -0.997115D-01 0.102379D+00 -0.376358D-01 0.640345D-04 0.907079D-03 14 0.971229D-01 -0.176007D+00 0.605320D-01 -0.128660D-02 0.262045D-02 15 -0.363363D-01 0.621538D-01 -0.617620D-01 -0.175621D-01 0.192299D-01 16 0.341841D-02 0.183071D-03 0.471162D-02 -0.267141D+00 0.166448D-01 17 -0.560465D-03 0.571404D-02 -0.359339D-03 0.174421D-01 -0.674923D-02 18 -0.211578D-01 0.179839D-02 -0.754515D-02 -0.127880D+00 0.874626D-02 19 0.361444D-02 -0.248457D-03 -0.527231D-02 -0.276296D+00 0.122096D-01 20 -0.124470D-03 -0.170202D-02 0.325219D-03 0.117573D-01 -0.832261D-02 21 0.266734D-01 -0.826341D-03 -0.676573D-02 0.123279D+00 -0.505262D-02 22 0.403224D-02 0.833066D-03 0.264907D-01 -0.549158D-02 0.163157D-03 23 -0.226352D-03 -0.168724D-02 0.251268D-03 -0.866845D-04 0.927516D-03 24 -0.548587D-02 -0.152500D-03 -0.714174D-02 0.282890D-02 -0.940409D-04 25 -0.119770D-01 -0.162357D-02 -0.133785D-01 0.156504D-02 0.862942D-04 26 0.548983D-03 0.568667D-02 0.329151D-03 -0.218171D-03 -0.464205D-03 27 0.125397D-01 0.616551D-03 0.779178D-02 0.103237D-02 0.302116D-04 6 7 8 9 10 6 0.547723D+00 7 0.374520D-02 0.565705D+00 8 -0.168898D-04 0.173649D-01 0.454765D-01 9 -0.233999D-01 0.342011D-01 0.262243D-01 0.610899D+00 10 -0.354414D-02 -0.223953D-01 -0.175363D-01 -0.618015D-02 0.116330D+00 11 -0.240716D-02 -0.700880D-03 0.262657D-02 0.177808D-02 0.107497D+00 12 -0.183238D-01 0.827466D-02 0.790427D-02 0.479443D-02 0.421162D-01 13 -0.314164D-02 -0.226087D-01 0.169840D-01 -0.494750D-02 0.712762D-02 14 0.141490D-02 0.143410D-02 0.305850D-02 -0.251322D-02 0.117305D-01 15 -0.176646D-01 0.805519D-02 -0.801545D-02 0.449951D-02 0.282255D-02 16 -0.129915D+00 0.145001D-02 -0.757764D-04 0.104265D-02 0.779433D-05 17 0.914640D-02 0.221628D-03 -0.449898D-03 0.124136D-03 -0.116826D-03 18 -0.129857D+00 -0.241061D-02 -0.602842D-04 0.226059D-02 -0.713424D-03 19 0.126159D+00 0.473341D-03 0.110438D-04 -0.199153D-03 0.320999D-03 20 -0.502282D-02 0.788754D-04 0.928310D-03 0.555480D-04 0.350010D-03 21 -0.123718D+00 -0.297303D-02 -0.187323D-03 -0.541706D-02 -0.286490D-03 22 0.549353D-04 -0.541789D-01 -0.990560D-03 0.105238D-01 0.819317D-03 23 -0.502394D-04 -0.820108D-03 -0.829047D-02 -0.125327D-01 0.878802D-03 24 0.547659D-03 0.134449D-01 -0.129381D-01 -0.345675D+00 0.259277D-03 25 -0.247822D-02 -0.261926D+00 -0.149689D-01 -0.130512D+00 -0.306776D-02 26 -0.138486D-03 -0.156257D-01 -0.666152D-02 -0.112304D-01 -0.573500D-03 27 0.215443D-02 -0.132635D+00 -0.107046D-01 -0.134974D+00 0.197084D-02 11 12 13 14 15 11 0.198766D+00 12 0.664001D-01 0.739097D-01 13 -0.117150D-01 0.275273D-02 0.116616D+00 14 -0.268071D-01 0.718671D-02 -0.107823D+00 0.198813D+00 15 -0.721398D-02 0.429913D-02 0.419948D-01 -0.659136D-01 0.736587D-01 16 0.685617D-03 0.291485D-03 0.120148D-03 -0.919204D-03 0.352276D-03 17 -0.159666D-02 -0.449748D-03 0.198641D-03 -0.138271D-02 0.539084D-03 18 0.409178D-03 -0.313023D-02 -0.741210D-03 -0.500440D-03 -0.369790D-02 19 0.415086D-04 0.484590D-03 0.417078D-03 -0.276366D-04 0.462939D-03 20 0.627731D-03 0.720464D-03 -0.589462D-03 0.667252D-03 -0.691802D-03 21 -0.509657D-03 0.625587D-03 -0.253579D-03 0.494817D-03 0.839173D-03 22 -0.442124D-03 -0.447527D-03 0.629732D-03 0.445741D-03 -0.435976D-03 23 0.662216D-03 0.216560D-03 -0.797898D-03 0.624280D-03 0.963962D-05 24 0.253469D-03 0.409112D-03 0.332067D-03 -0.272997D-03 0.295199D-03 25 0.862430D-03 0.880330D-03 -0.265428D-02 -0.677265D-03 0.646541D-03 26 -0.137580D-02 0.645587D-04 0.456014D-03 -0.158600D-02 -0.975789D-04 27 0.587196D-03 -0.503740D-03 0.164013D-02 -0.428178D-03 -0.467165D-03 16 17 18 19 20 16 0.274704D+00 17 -0.175867D-01 0.250892D-02 18 0.138031D+00 -0.967694D-02 0.132926D+00 19 -0.129691D-01 0.532858D-03 0.132134D-01 0.283751D+00 20 0.109492D-02 0.215032D-02 -0.802374D-03 -0.125597D-01 0.490015D-02 21 -0.138290D-01 0.636456D-03 0.872229D-02 -0.134576D+00 0.538167D-02 22 0.151045D-03 -0.395344D-04 0.329629D-03 0.273886D-03 -0.357890D-04 23 -0.321678D-04 -0.311451D-03 -0.164614D-04 0.550555D-05 0.106320D-02 24 0.148564D-04 -0.212697D-04 0.307647D-03 -0.153937D-03 0.134459D-04 25 0.258741D-03 -0.916859D-04 0.132896D-02 0.414748D-03 0.282568D-04 26 0.544492D-05 0.116669D-03 0.102667D-03 0.352984D-04 -0.312331D-03 27 -0.700145D-03 0.612222D-04 0.130363D-04 -0.119117D-03 0.206465D-04 21 22 23 24 25 21 0.126216D+00 22 0.177133D-02 0.497318D-01 23 0.373975D-04 0.860459D-03 0.487408D-02 24 -0.547081D-03 -0.158332D-01 0.133926D-01 0.360081D+00 25 0.194441D-03 0.403242D-02 0.218443D-03 0.459299D-02 0.273354D+00 26 0.256001D-04 -0.794415D-03 0.213786D-02 -0.180580D-03 0.161660D-01 27 0.453994D-04 -0.224536D-01 -0.130809D-02 -0.827690D-02 0.138725D+00 26 27 26 0.245866D-02 27 0.111251D-01 0.134218D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480095D+00 2 -0.778678D-01 0.629226D+00 3 -0.202257D+00 -0.426254D-02 0.565705D+00 4 -0.993470D-01 0.203863D-03 -0.223953D-01 0.116330D+00 5 -0.997115D-01 0.640345D-04 -0.226087D-01 0.712762D-02 0.116616D+00 6 0.341841D-02 -0.267141D+00 0.145001D-02 0.779433D-05 0.120148D-03 7 0.361444D-02 -0.276296D+00 0.473341D-03 0.320999D-03 0.417078D-03 8 0.403224D-02 -0.549158D-02 -0.541789D-01 0.819317D-03 0.629732D-03 9 -0.119770D-01 0.156504D-02 -0.261926D+00 -0.306776D-02 -0.265428D-02 10 -0.111739D-03 0.186106D-02 -0.160452D-02 -0.101668D+00 0.102379D+00 11 0.276318D-02 -0.318644D-01 -0.348270D-03 -0.561323D-03 0.907079D-03 12 -0.157782D-02 0.789456D-03 0.173649D-01 -0.175363D-01 0.169840D-01 13 -0.978342D-01 0.160599D-02 -0.700880D-03 0.107497D+00 -0.117150D-01 14 0.971229D-01 -0.128660D-02 0.143410D-02 0.117305D-01 -0.107823D+00 15 -0.560465D-03 0.174421D-01 0.221628D-03 -0.116826D-03 0.198641D-03 16 -0.124470D-03 0.117573D-01 0.788754D-04 0.350010D-03 -0.589462D-03 17 -0.226352D-03 -0.866845D-04 -0.820108D-03 0.878802D-03 -0.797898D-03 18 0.548983D-03 -0.218171D-03 -0.156257D-01 -0.573500D-03 0.456014D-03 19 -0.768715D-02 -0.108165D-02 0.702978D-01 -0.364447D-01 -0.376358D-01 20 0.716693D-02 0.195256D-02 0.374520D-02 -0.354414D-02 -0.314164D-02 21 0.621519D-01 0.339190D-01 0.342011D-01 -0.618015D-02 -0.494750D-02 22 -0.378649D-01 -0.164876D-01 0.827466D-02 0.421162D-01 0.275273D-02 23 -0.363363D-01 -0.175621D-01 0.805519D-02 0.282255D-02 0.419948D-01 24 -0.211578D-01 -0.127880D+00 -0.241061D-02 -0.713424D-03 -0.741210D-03 25 0.266734D-01 0.123279D+00 -0.297303D-02 -0.286490D-03 -0.253579D-03 26 -0.548587D-02 0.282890D-02 0.134449D-01 0.259277D-03 0.332067D-03 27 0.125397D-01 0.103237D-02 -0.132635D+00 0.197084D-02 0.164013D-02 6 7 8 9 10 6 0.274704D+00 7 -0.129691D-01 0.283751D+00 8 0.151045D-03 0.273886D-03 0.497318D-01 9 0.258741D-03 0.414748D-03 0.403242D-02 0.273354D+00 10 0.183071D-03 -0.248457D-03 0.833066D-03 -0.162357D-02 0.420824D+00 11 0.166448D-01 0.122096D-01 0.163157D-03 0.862942D-04 -0.384236D-01 12 -0.757764D-04 0.110438D-04 -0.990560D-03 -0.149689D-01 -0.384408D-01 13 0.685617D-03 0.415086D-04 -0.442124D-03 0.862430D-03 -0.175964D+00 14 -0.919204D-03 -0.276366D-04 0.445741D-03 -0.677265D-03 -0.176007D+00 15 -0.175867D-01 0.532858D-03 -0.395344D-04 -0.916859D-04 0.571404D-02 16 0.109492D-02 -0.125597D-01 -0.357890D-04 0.282568D-04 -0.170202D-02 17 -0.321678D-04 0.550555D-05 0.860459D-03 0.218443D-03 -0.168724D-02 18 0.544492D-05 0.352984D-04 -0.794415D-03 0.161660D-01 0.568667D-02 19 0.471162D-02 -0.527231D-02 0.264907D-01 -0.133785D-01 -0.166683D-04 20 -0.129915D+00 0.126159D+00 0.549353D-04 -0.247822D-02 0.889924D-03 21 0.104265D-02 -0.199153D-03 0.105238D-01 -0.130512D+00 -0.119903D-02 22 0.291485D-03 0.484590D-03 -0.447527D-03 0.880330D-03 -0.632642D-01 23 0.352276D-03 0.462939D-03 -0.435976D-03 0.646541D-03 0.621538D-01 24 0.138031D+00 0.132134D-01 0.329629D-03 0.132896D-02 0.179839D-02 25 -0.138290D-01 -0.134576D+00 0.177133D-02 0.194441D-03 -0.826341D-03 26 0.148564D-04 -0.153937D-03 -0.158332D-01 0.459299D-02 -0.152500D-03 27 -0.700145D-03 -0.119117D-03 -0.224536D-01 0.138725D+00 0.616551D-03 11 12 13 14 15 11 0.455975D-01 12 0.175277D-02 0.454765D-01 13 0.306140D-02 0.262657D-02 0.198766D+00 14 0.262045D-02 0.305850D-02 -0.268071D-01 0.198813D+00 15 -0.674923D-02 -0.449898D-03 -0.159666D-02 -0.138271D-02 0.250892D-02 16 -0.832261D-02 0.928310D-03 0.627731D-03 0.667252D-03 0.215032D-02 17 0.927516D-03 -0.829047D-02 0.662216D-03 0.624280D-03 -0.311451D-03 18 -0.464205D-03 -0.666152D-02 -0.137580D-02 -0.158600D-02 0.116669D-03 19 0.441424D-03 -0.220586D-02 -0.592972D-01 0.605320D-01 -0.359339D-03 20 -0.381563D-02 -0.168898D-04 -0.240716D-02 0.141490D-02 0.914640D-02 21 -0.706735D-03 0.262243D-01 0.177808D-02 -0.251322D-02 0.124136D-03 22 -0.187788D-01 0.790427D-02 0.664001D-01 0.718671D-02 -0.449748D-03 23 0.192299D-01 -0.801545D-02 -0.721398D-02 -0.659136D-01 0.539084D-03 24 0.874626D-02 -0.602842D-04 0.409178D-03 -0.500440D-03 -0.967694D-02 25 -0.505262D-02 -0.187323D-03 -0.509657D-03 0.494817D-03 0.636456D-03 26 -0.940409D-04 -0.129381D-01 0.253469D-03 -0.272997D-03 -0.212697D-04 27 0.302116D-04 -0.107046D-01 0.587196D-03 -0.428178D-03 0.612222D-04 16 17 18 19 20 16 0.490015D-02 17 0.106320D-02 0.487408D-02 18 -0.312331D-03 0.213786D-02 0.245866D-02 19 0.325219D-03 0.251268D-03 0.329151D-03 0.487952D+00 20 -0.502282D-02 -0.502394D-04 -0.138486D-03 -0.237462D+00 0.547723D+00 21 0.555480D-04 -0.125327D-01 -0.112304D-01 -0.112987D+00 -0.233999D-01 22 0.720464D-03 0.216560D-03 0.645587D-04 -0.620802D-01 -0.183238D-01 23 -0.691802D-03 0.963962D-05 -0.975789D-04 -0.617620D-01 -0.176646D-01 24 -0.802374D-03 -0.164614D-04 0.102667D-03 -0.754515D-02 -0.129857D+00 25 0.538167D-02 0.373975D-04 0.256001D-04 -0.676573D-02 -0.123718D+00 26 0.134459D-04 0.133926D-01 -0.180580D-03 -0.714174D-02 0.547659D-03 27 0.206465D-04 -0.130809D-02 0.111251D-01 0.779178D-02 0.215443D-02 21 22 23 24 25 21 0.610899D+00 22 0.479443D-02 0.739097D-01 23 0.449951D-02 0.429913D-02 0.736587D-01 24 0.226059D-02 -0.313023D-02 -0.369790D-02 0.132926D+00 25 -0.541706D-02 0.625587D-03 0.839173D-03 0.872229D-02 0.126216D+00 26 -0.345675D+00 0.409112D-03 0.295199D-03 0.307647D-03 -0.547081D-03 27 -0.134974D+00 -0.503740D-03 -0.467165D-03 0.130363D-04 0.453994D-04 26 27 26 0.360081D+00 27 -0.827690D-02 0.134218D+00 Leave Link 716 at Fri Mar 20 15:49:36 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 0.48010 Y1 -0.00011 0.42082 Z1 -0.00769 -0.00002 0.48795 X2 -0.07787 0.00186 -0.00108 0.62923 Y2 0.00276 -0.03842 0.00044 -0.03186 0.04560 Z2 0.00717 0.00089 -0.23746 0.00195 -0.00382 X3 -0.20226 -0.00160 0.07030 -0.00426 -0.00035 Y3 -0.00158 -0.03844 -0.00221 0.00079 0.00175 Z3 0.06215 -0.00120 -0.11299 0.03392 -0.00071 X4 -0.09935 -0.10167 -0.03644 0.00020 -0.00056 Y4 -0.09783 -0.17596 -0.05930 0.00161 0.00306 Z4 -0.03786 -0.06326 -0.06208 -0.01649 -0.01878 X5 -0.09971 0.10238 -0.03764 0.00006 0.00091 Y5 0.09712 -0.17601 0.06053 -0.00129 0.00262 Z5 -0.03634 0.06215 -0.06176 -0.01756 0.01923 X6 0.00342 0.00018 0.00471 -0.26714 0.01664 Y6 -0.00056 0.00571 -0.00036 0.01744 -0.00675 Z6 -0.02116 0.00180 -0.00755 -0.12788 0.00875 X7 0.00361 -0.00025 -0.00527 -0.27630 0.01221 Y7 -0.00012 -0.00170 0.00033 0.01176 -0.00832 Z7 0.02667 -0.00083 -0.00677 0.12328 -0.00505 X8 0.00403 0.00083 0.02649 -0.00549 0.00016 Y8 -0.00023 -0.00169 0.00025 -0.00009 0.00093 Z8 -0.00549 -0.00015 -0.00714 0.00283 -0.00009 X9 -0.01198 -0.00162 -0.01338 0.00157 0.00009 Y9 0.00055 0.00569 0.00033 -0.00022 -0.00046 Z9 0.01254 0.00062 0.00779 0.00103 0.00003 Z2 X3 Y3 Z3 X4 Z2 0.54772 X3 0.00375 0.56571 Y3 -0.00002 0.01736 0.04548 Z3 -0.02340 0.03420 0.02622 0.61090 X4 -0.00354 -0.02240 -0.01754 -0.00618 0.11633 Y4 -0.00241 -0.00070 0.00263 0.00178 0.10750 Z4 -0.01832 0.00827 0.00790 0.00479 0.04212 X5 -0.00314 -0.02261 0.01698 -0.00495 0.00713 Y5 0.00141 0.00143 0.00306 -0.00251 0.01173 Z5 -0.01766 0.00806 -0.00802 0.00450 0.00282 X6 -0.12991 0.00145 -0.00008 0.00104 0.00001 Y6 0.00915 0.00022 -0.00045 0.00012 -0.00012 Z6 -0.12986 -0.00241 -0.00006 0.00226 -0.00071 X7 0.12616 0.00047 0.00001 -0.00020 0.00032 Y7 -0.00502 0.00008 0.00093 0.00006 0.00035 Z7 -0.12372 -0.00297 -0.00019 -0.00542 -0.00029 X8 0.00005 -0.05418 -0.00099 0.01052 0.00082 Y8 -0.00005 -0.00082 -0.00829 -0.01253 0.00088 Z8 0.00055 0.01344 -0.01294 -0.34568 0.00026 X9 -0.00248 -0.26193 -0.01497 -0.13051 -0.00307 Y9 -0.00014 -0.01563 -0.00666 -0.01123 -0.00057 Z9 0.00215 -0.13264 -0.01070 -0.13497 0.00197 Y4 Z4 X5 Y5 Z5 Y4 0.19877 Z4 0.06640 0.07391 X5 -0.01171 0.00275 0.11662 Y5 -0.02681 0.00719 -0.10782 0.19881 Z5 -0.00721 0.00430 0.04199 -0.06591 0.07366 X6 0.00069 0.00029 0.00012 -0.00092 0.00035 Y6 -0.00160 -0.00045 0.00020 -0.00138 0.00054 Z6 0.00041 -0.00313 -0.00074 -0.00050 -0.00370 X7 0.00004 0.00048 0.00042 -0.00003 0.00046 Y7 0.00063 0.00072 -0.00059 0.00067 -0.00069 Z7 -0.00051 0.00063 -0.00025 0.00049 0.00084 X8 -0.00044 -0.00045 0.00063 0.00045 -0.00044 Y8 0.00066 0.00022 -0.00080 0.00062 0.00001 Z8 0.00025 0.00041 0.00033 -0.00027 0.00030 X9 0.00086 0.00088 -0.00265 -0.00068 0.00065 Y9 -0.00138 0.00006 0.00046 -0.00159 -0.00010 Z9 0.00059 -0.00050 0.00164 -0.00043 -0.00047 X6 Y6 Z6 X7 Y7 X6 0.27470 Y6 -0.01759 0.00251 Z6 0.13803 -0.00968 0.13293 X7 -0.01297 0.00053 0.01321 0.28375 Y7 0.00109 0.00215 -0.00080 -0.01256 0.00490 Z7 -0.01383 0.00064 0.00872 -0.13458 0.00538 X8 0.00015 -0.00004 0.00033 0.00027 -0.00004 Y8 -0.00003 -0.00031 -0.00002 0.00001 0.00106 Z8 0.00001 -0.00002 0.00031 -0.00015 0.00001 X9 0.00026 -0.00009 0.00133 0.00041 0.00003 Y9 0.00001 0.00012 0.00010 0.00004 -0.00031 Z9 -0.00070 0.00006 0.00001 -0.00012 0.00002 Z7 X8 Y8 Z8 X9 Z7 0.12622 X8 0.00177 0.04973 Y8 0.00004 0.00086 0.00487 Z8 -0.00055 -0.01583 0.01339 0.36008 X9 0.00019 0.00403 0.00022 0.00459 0.27335 Y9 0.00003 -0.00079 0.00214 -0.00018 0.01617 Z9 0.00005 -0.02245 -0.00131 -0.00828 0.13873 Y9 Z9 Y9 0.00246 Z9 0.01113 0.13422 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 177.06824 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 26 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00919 0.00000 0.00000 0.00000 0.00000 0.00919 Y1 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 Z1 0.00451 0.00000 0.00000 0.00000 0.00000 0.00451 X2 0.00615 0.00000 0.00000 0.00001 0.00001 0.00616 Y2 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00076 Z2 2.81955 0.00000 0.00000 0.00000 0.00000 2.81955 X3 2.51794 0.00000 0.00000 0.00000 0.00000 2.51793 Y3 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 Z3 -1.27234 0.00000 0.00000 0.00000 0.00000 -1.27235 X4 -1.11927 0.00000 0.00000 0.00000 0.00000 -1.11928 Y4 -1.63896 0.00000 0.00000 0.00000 0.00000 -1.63896 Z4 -0.69274 0.00000 0.00000 0.00000 0.00000 -0.69274 X5 -1.12347 0.00000 0.00000 0.00000 0.00000 -1.12347 Y5 1.64100 0.00000 0.00000 0.00000 0.00000 1.64100 Z5 -0.68581 0.00000 0.00000 0.00000 0.00000 -0.68580 X6 1.76126 0.00000 0.00000 0.00002 0.00002 1.76128 Y6 -0.11701 0.00000 0.00000 0.00001 0.00001 -0.11700 Z6 3.90118 0.00000 0.00000 -0.00002 -0.00001 3.90116 X7 -1.77924 0.00000 0.00000 0.00001 0.00001 -1.77923 Y7 0.07599 0.00000 0.00000 0.00000 0.00000 0.07598 Z7 3.85116 0.00000 0.00000 0.00001 0.00001 3.85117 X8 2.62985 0.00000 0.00000 0.00000 0.00000 2.62984 Y8 -0.07305 0.00000 0.00000 0.00000 0.00000 -0.07305 Z8 -3.33134 0.00000 0.00000 0.00000 0.00000 -3.33134 X9 4.27668 0.00000 0.00000 0.00000 0.00000 4.27668 Y9 0.11638 0.00000 0.00000 0.00001 0.00001 0.11639 Z9 -0.19639 0.00000 0.00000 0.00000 0.00000 -0.19639 Item Value Threshold Pt 2 Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in energy=-5.684724D-12 Optimization completed. -- Optimized point # 2 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0049 -DE/DX = 0.0 ! ! Y1 0.0005 -DE/DX = 0.0 ! ! Z1 0.0024 -DE/DX = 0.0 ! ! X2 0.0033 -DE/DX = 0.0 ! ! Y2 -0.0004 -DE/DX = 0.0 ! ! Z2 1.492 -DE/DX = 0.0 ! ! X3 1.3324 -DE/DX = 0.0 ! ! Y3 0.0013 -DE/DX = 0.0 ! ! Z3 -0.6733 -DE/DX = 0.0 ! ! X4 -0.5923 -DE/DX = 0.0 ! ! Y4 -0.8673 -DE/DX = 0.0 ! ! Z4 -0.3666 -DE/DX = 0.0 ! ! X5 -0.5945 -DE/DX = 0.0 ! ! Y5 0.8684 -DE/DX = 0.0 ! ! Z5 -0.3629 -DE/DX = 0.0 ! ! X6 0.932 -DE/DX = 0.0 ! ! Y6 -0.0619 -DE/DX = -0.0001 ! ! Z6 2.0644 -DE/DX = 0.0 ! ! X7 -0.9415 -DE/DX = 0.0 ! ! Y7 0.0402 -DE/DX = 0.0 ! ! Z7 2.038 -DE/DX = 0.0 ! ! X8 1.3917 -DE/DX = 0.0 ! ! Y8 -0.0387 -DE/DX = 0.0 ! ! Z8 -1.7629 -DE/DX = 0.0 ! ! X9 2.2631 -DE/DX = 0.0 ! ! Y9 0.0616 -DE/DX = 0.0001 ! ! Z9 -0.1039 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.86424 NET REACTION COORDINATE UP TO THIS POINT = 0.19975 # 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 15:49:38 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 0.004632 0.000583 0.002061 2 2 C 0 0.003033 -0.000753 1.491829 3 3 C 0 1.332811 0.001673 -0.672682 4 4 H 0 -0.591631 -0.867354 -0.368057 5 5 H 0 -0.594876 0.868523 -0.362669 6 6 H 0 0.930512 -0.093297 2.062863 7 7 H 0 -0.940394 0.060501 2.038193 8 8 H 0 1.393530 -0.058719 -1.761413 9 9 H 0 2.262261 0.092444 -0.103729 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004632 0.000583 0.002061 2 6 0 0.003033 -0.000753 1.491829 3 6 0 1.332811 0.001673 -0.672682 4 1 0 -0.591631 -0.867354 -0.368057 5 1 0 -0.594876 0.868523 -0.362669 6 1 0 0.930512 -0.093297 2.062863 7 1 0 -0.940394 0.060501 2.038193 8 1 0 1.393530 -0.058719 -1.761413 9 1 0 2.262261 0.092444 -0.103729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489770 0.000000 3 C 1.489745 2.540360 0.000000 4 H 1.116168 2.136305 2.133420 0.000000 5 H 1.116135 2.133612 2.136239 1.735888 0.000000 6 H 2.261188 1.093097 2.766599 2.970766 3.022434 7 H 2.245551 1.091934 3.538328 2.602420 2.556643 8 H 2.245528 3.538422 1.092094 2.556598 2.601926 9 H 2.261973 2.767418 1.093538 3.022546 2.971966 6 7 8 9 6 H 0.000000 7 H 1.877378 0.000000 8 H 3.852359 4.460765 0.000000 9 H 2.549937 3.853031 1.877621 0.000000 Interatomic angles: C2-C1-C3=116.9931 C2-C1-H4=109.2886 C3-C1-H4=109.0656 C2-H4-C3= 73.021 C2-C1-H5=109.0807 C3-C1-H5=109.287 C2-H5-C3= 73.0185 H4-C1-H5=102.0867 C2-H5-H4= 66.0936 C3-H4-H5= 66.0959 C1-C2-H6=121.4373 C3-C1-H6= 92.7374 C3-C2-H6= 90.0597 H4-C1-H6=119.2529 H4-C2-H6=131.0448 H4-C3-H6= 73.3612 H5-C1-H6=123.3699 H5-C2-H6=136.5794 H5-C3-H6= 74.8837 H5-H4-H6= 74.803 C1-C2-H7=120.0821 C3-C1-H7=141.8011 C3-C2-H7=151.4678 H4-C1-H7= 95.5437 H4-C2-H7=102.5842 C3-H4-H7= 96.1816 H5-C1-H7= 92.8377 H5-C2-H7= 99.7839 C3-H5-H7= 97.4686 H4-H5-H7= 71.7672 C1-H7-H6= 65.8163 H6-C2-H7=118.4538 C3-H6-H7= 97.418 H4-H7-H6= 81.3377 H5-H7-H6= 84.4653 C2-C1-H8=141.8102 C1-C3-H8=120.0701 C2-C3-H8=151.4591 H4-C1-H8= 92.8354 C2-H4-H8= 97.4717 H4-C3-H8= 99.7863 H5-C1-H8= 95.5164 C2-H5-H8= 96.1948 H5-C3-H8=102.5496 H5-H4-H8= 71.751 H6-C1-H8=117.4758 H6-C3-H8=172.7102 H6-H4-H8= 88.0345 H7-C1-H8=166.6784 H7-H4-H8=119.6838 H7-H5-H8=119.701 C2-C1-H9= 92.7442 C1-C3-H9=121.4785 C2-C3-H9= 90.0965 H4-C1-H9=123.3156 H4-C2-H9= 74.8679 H4-C3-H9=136.5699 H5-C1-H9=119.2902 H5-C2-H9= 73.3768 H5-C3-H9=131.1311 H4-H5-H9= 74.7722 H6-C1-H9= 68.6312 C2-H6-H9= 89.605 C3-H9-H6= 89.5487 H4-H6-H9= 65.8775 H5-H9-H6= 65.8556 H7-C1-H9=117.4748 H7-C2-H9=172.7178 H7-H5-H9= 88.0272 H7-H6-H9=120.2209 C1-H8-H9= 65.8398 C2-H9-H8= 97.3882 H8-C3-H9=118.4257 H4-H8-H9= 84.4659 H5-H8-H9= 81.3893 H6-H9-H8=120.1744 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.2983618 9.4388214 7.9396665 Leave Link 202 at Fri Mar 20 15:49:39 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 69.0573589764 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 15:49:40 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 15:49:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 15:49:43 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= -117.832652117171 Leave Link 401 at Fri Mar 20 15:49:44 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= -117.802893883639 DIIS: error= 1.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802893883639 IErMin= 1 ErrMin= 1.13D-03 ErrMax= 1.13D-03 EMaxC= 1.00D-01 BMatC= 3.67D-04 BMatP= 3.67D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-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=3.09D-04 MaxDP=6.68D-03 OVMax= 7.83D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803129570676 Delta-E= -0.000235687037 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803129570676 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 3.67D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.128D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+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=7.06D-05 MaxDP=1.07D-03 DE=-2.36D-04 OVMax= 1.98D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803142868074 Delta-E= -0.000013297398 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803142868074 IErMin= 3 ErrMin= 5.65D-05 ErrMax= 5.65D-05 EMaxC= 1.00D-01 BMatC= 7.59D-07 BMatP= 1.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01-0.258D+00 0.125D+01 Coeff: 0.102D-01-0.258D+00 0.125D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=3.87D-04 DE=-1.33D-05 OVMax= 5.46D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803143586635 Delta-E= -0.000000718561 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803143586635 IErMin= 4 ErrMin= 3.48D-05 ErrMax= 3.48D-05 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 7.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-01-0.187D+00 0.601D+00 0.574D+00 Coeff: 0.121D-01-0.187D+00 0.601D+00 0.574D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=1.07D-04 DE=-7.19D-07 OVMax= 1.08D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803172827652 Delta-E= -0.000029241017 Rises=F Damp=F DIIS: error= 7.48D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803172827652 IErMin= 1 ErrMin= 7.48D-06 ErrMax= 7.48D-06 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 2.09D-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= 0.155 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=1.07D-04 DE=-2.92D-05 OVMax= 4.77D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803172833198 Delta-E= -0.000000005546 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803172833198 IErMin= 2 ErrMin= 4.83D-06 ErrMax= 4.83D-06 EMaxC= 1.00D-01 BMatC= 7.15D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D+00 0.680D+00 Coeff: 0.320D+00 0.680D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.71D-07 MaxDP=2.06D-05 DE=-5.55D-09 OVMax= 1.79D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803172834843 Delta-E= -0.000000001645 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803172834843 IErMin= 3 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 7.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.376D-01 0.294D+00 0.743D+00 Coeff: -0.376D-01 0.294D+00 0.743D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=7.10D-06 DE=-1.64D-09 OVMax= 7.00D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803172835270 Delta-E= -0.000000000427 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803172835270 IErMin= 4 ErrMin= 1.90D-07 ErrMax= 1.90D-07 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-02 0.309D-01 0.113D+00 0.866D+00 Coeff: -0.966D-02 0.309D-01 0.113D+00 0.866D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.59D-08 MaxDP=6.39D-07 DE=-4.27D-10 OVMax= 1.18D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803172835275 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803172835275 IErMin= 5 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 6.51D-12 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.455D-01-0.955D-01 0.412D+00 0.727D+00 Coeff: 0.262D-02-0.455D-01-0.955D-01 0.412D+00 0.727D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=3.83D-07 DE=-5.03D-12 OVMax= 5.70D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803172835277 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.43D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803172835277 IErMin= 6 ErrMin= 2.43D-08 ErrMax= 2.43D-08 EMaxC= 1.00D-01 BMatC= 3.05D-13 BMatP= 6.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.164D-01-0.415D-01 0.277D-02 0.187D+00 0.866D+00 Coeff: 0.199D-02-0.164D-01-0.415D-01 0.277D-02 0.187D+00 0.866D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.71D-09 MaxDP=1.40D-07 DE=-1.93D-12 OVMax= 1.79D-07 SCF Done: E(UB+HF-LYP) = -117.803172835 A.U. after 10 cycles Convg = 0.6706D-08 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168052455859D+02 PE=-4.102439076042D+02 EE= 1.065781302066D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0525 Leave Link 502 at Fri Mar 20 15:50:01 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 15:50:02 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 15:50:03 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 15:50:05 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 15:51:09 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= 2.09D-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 32.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 15:52:06 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 15:52:07 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 15:52:09 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 15:53:02 2009, MaxMem= 157286400 cpu: 51.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30966774D-01-2.02823887D-04-8.03941311D-02 Polarizability= 3.62026652D+01-1.90407265D-01 2.19342637D+01 -2.63235418D+00 2.98020378D-01 3.88690682D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004199 0.000006150 -0.000016498 2 6 0.000281222 -0.000040514 0.000007121 3 6 0.000426803 0.000052987 0.000233598 4 1 -0.000004609 -0.000005527 0.000007241 5 1 -0.000007050 0.000005177 0.000011036 6 1 -0.000288220 -0.000056687 -0.000058975 7 1 0.000040452 0.000050933 0.000017117 8 1 0.000024422 -0.000046244 0.000124984 9 1 -0.000468821 0.000033724 -0.000325626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468821 RMS 0.000167835 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000004( 1) 0.000006( 10) -0.000016( 19) 2 C 0.000281( 2) -0.000041( 11) 0.000007( 20) 3 C 0.000427( 3) 0.000053( 12) 0.000234( 21) 4 H -0.000005( 4) -0.000006( 13) 0.000007( 22) 5 H -0.000007( 5) 0.000005( 14) 0.000011( 23) 6 H -0.000288( 6) -0.000057( 15) -0.000059( 24) 7 H 0.000040( 7) 0.000051( 16) 0.000017( 25) 8 H 0.000024( 8) -0.000046( 17) 0.000125( 26) 9 H -0.000469( 9) 0.000034( 18) -0.000326( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000468821 RMS 0.000167835 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.479902D+00 2 -0.165799D-03 0.421396D+00 3 -0.742774D-02 -0.125059D-04 0.487619D+00 4 -0.777360D-01 0.279265D-02 -0.109922D-02 0.626703D+00 5 0.413571D-02 -0.386296D-01 0.646447D-03 -0.477890D-01 0.480796D-01 6 0.709394D-02 0.133250D-02 -0.237272D+00 0.977877D-03 -0.557613D-02 7 -0.202220D+00 -0.239945D-02 0.701569D-01 -0.426269D-02 -0.517640D-03 8 -0.234761D-02 -0.386042D-01 -0.332028D-02 0.118335D-02 0.175721D-02 9 0.621034D-01 -0.181247D-02 -0.112697D+00 0.338956D-01 -0.106198D-02 10 -0.992129D-01 -0.101431D+00 -0.361584D-01 0.240658D-03 -0.464747D-03 11 -0.979484D-01 -0.176074D+00 -0.590197D-01 0.167930D-02 0.314485D-02 12 -0.382560D-01 -0.635795D-01 -0.622113D-01 -0.162068D-01 -0.187201D-01 13 -0.997384D-01 0.102484D+00 -0.379500D-01 0.326576D-04 0.980690D-03 14 0.968657D-01 -0.176139D+00 0.608833D-01 -0.120352D-02 0.248558D-02 15 -0.359681D-01 0.619261D-01 -0.617451D-01 -0.178142D-01 0.193961D-01 16 0.335964D-02 0.279004D-03 0.467438D-02 -0.265582D+00 0.248946D-01 17 -0.831441D-03 0.571203D-02 -0.534690D-03 0.260829D-01 -0.832976D-02 18 -0.211463D-01 0.269826D-02 -0.758300D-02 -0.126848D+00 0.130423D-01 19 0.362525D-02 -0.373436D-03 -0.527501D-02 -0.275483D+00 0.183844D-01 20 -0.185067D-03 -0.166614D-02 0.491633D-03 0.177061D-01 -0.896484D-02 21 0.266119D-01 -0.124632D-02 -0.675212D-02 0.123238D+00 -0.763358D-02 22 0.399865D-02 0.125680D-02 0.264507D-01 -0.547948D-02 0.246466D-03 23 -0.344993D-03 -0.165245D-02 0.375753D-03 -0.128319D-03 0.915604D-03 24 -0.547056D-02 -0.230760D-03 -0.710363D-02 0.282786D-02 -0.141031D-03 25 -0.119781D-01 -0.244361D-02 -0.133715D-01 0.156666D-02 0.129492D-03 26 0.821834D-03 0.565838D-02 0.490053D-03 -0.323488D-03 -0.458644D-03 27 0.124595D-01 0.924692D-03 0.774529D-02 0.102871D-02 0.480221D-04 6 7 8 9 10 6 0.547025D+00 7 0.380024D-02 0.563452D+00 8 -0.283328D-04 0.258787D-01 0.480180D-01 9 -0.233950D-01 0.324095D-01 0.393810D-01 0.608892D+00 10 -0.363963D-02 -0.223309D-01 -0.177244D-01 -0.650060D-02 0.116210D+00 11 -0.266093D-02 -0.528702D-03 0.249335D-02 0.159004D-02 0.107390D+00 12 -0.184700D-01 0.830313D-02 0.789076D-02 0.486356D-02 0.421522D-01 13 -0.303664D-02 -0.226507D-01 0.168976D-01 -0.465363D-02 0.712886D-02 14 0.117248D-02 0.163320D-02 0.313926D-02 -0.268957D-02 0.117333D-01 15 -0.174836D-01 0.797402D-02 -0.805669D-02 0.442390D-02 0.285439D-02 16 -0.128922D+00 0.144789D-02 -0.113846D-03 0.104816D-02 -0.158832D-04 17 0.136351D-01 0.330711D-03 -0.444377D-03 0.183483D-03 -0.913947D-04 18 -0.129254D+00 -0.240445D-02 -0.889250D-04 0.225986D-02 -0.698166D-03 19 0.126144D+00 0.473425D-03 0.156903D-04 -0.191113D-03 0.287563D-03 20 -0.759213D-02 0.118387D-03 0.915510D-03 0.820646D-04 0.283204D-03 21 -0.123838D+00 -0.295883D-02 -0.282137D-03 -0.541060D-02 -0.293963D-03 22 0.587791D-04 -0.541708D-01 -0.146367D-02 0.109624D-01 0.861697D-03 23 -0.753235D-04 -0.120423D-02 -0.897078D-02 -0.188947D-01 0.891825D-03 24 0.540736D-03 0.139240D-01 -0.195015D-01 -0.344666D+00 0.238443D-03 25 -0.247606D-02 -0.259739D+00 -0.223258D-01 -0.129074D+00 -0.316916D-02 26 -0.207237D-03 -0.233110D-01 -0.830395D-02 -0.167779D-01 -0.587396D-03 27 0.214683D-02 -0.131204D+00 -0.159939D-01 -0.134271D+00 0.204579D-02 11 12 13 14 15 11 0.198848D+00 12 0.665796D-01 0.740209D-01 13 -0.117129D-01 0.275253D-02 0.116613D+00 14 -0.267660D-01 0.718909D-02 -0.107864D+00 0.198920D+00 15 -0.722615D-02 0.429105D-02 0.419758D-01 -0.658669D-01 0.736585D-01 16 0.618221D-03 0.274366D-03 0.151896D-03 -0.966332D-03 0.362849D-03 17 -0.162575D-02 -0.403129D-03 0.217136D-03 -0.130481D-02 0.540591D-03 18 0.378579D-03 -0.298154D-02 -0.741448D-03 -0.516381D-03 -0.383767D-02 19 0.440709D-04 0.487944D-03 0.432439D-03 -0.241722D-04 0.456629D-03 20 0.611709D-03 0.721299D-03 -0.642516D-03 0.672269D-03 -0.679529D-03 21 -0.512206D-03 0.564380D-03 -0.244912D-03 0.489750D-03 0.887017D-03 22 -0.439534D-03 -0.449884D-03 0.575068D-03 0.445991D-03 -0.432089D-03 23 0.667408D-03 0.271965D-03 -0.769617D-03 0.608856D-03 0.673593D-04 24 0.248431D-03 0.430901D-03 0.347157D-03 -0.276880D-03 0.259514D-03 25 0.897735D-03 0.942525D-03 -0.254472D-02 -0.620479D-03 0.590742D-03 26 -0.129970D-02 0.499523D-04 0.408928D-03 -0.161530D-02 -0.100875D-03 27 0.622332D-03 -0.507900D-03 0.155117D-02 -0.384923D-03 -0.453552D-03 16 17 18 19 20 16 0.273098D+00 17 -0.263062D-01 0.412732D-02 18 0.137012D+00 -0.144346D-01 0.132366D+00 19 -0.128644D-01 0.795675D-03 0.131843D-01 0.282844D+00 20 0.163571D-02 0.206567D-02 -0.120718D-02 -0.189038D-01 0.561150D-02 21 -0.137767D-01 0.956913D-03 0.871328D-02 -0.134538D+00 0.813305D-02 22 0.151084D-03 -0.592977D-04 0.325989D-03 0.273854D-03 -0.539516D-04 23 -0.482030D-04 -0.307896D-03 -0.242982D-04 0.857091D-05 0.106256D-02 24 0.152739D-04 -0.317709D-04 0.306192D-03 -0.151351D-03 0.197967D-04 25 0.253785D-03 -0.138088D-03 0.131643D-02 0.411635D-03 0.419514D-04 26 0.709402D-05 0.107563D-03 0.152258D-03 0.529701D-04 -0.308231D-03 27 -0.687862D-03 0.880602D-04 0.101067D-04 -0.117119D-03 0.309915D-04 21 22 23 24 25 21 0.126335D+00 22 0.176879D-02 0.497431D-01 23 0.561165D-04 0.126319D-02 0.560759D-02 24 -0.546314D-03 -0.163228D-01 0.201853D-01 0.359001D+00 25 0.193431D-03 0.404682D-02 0.331783D-03 0.459203D-02 0.271152D+00 26 0.384057D-04 -0.119599D-02 0.206910D-02 -0.271607D-03 0.241270D-01 27 0.468470D-04 -0.223619D-01 -0.196222D-02 -0.822201D-02 0.137286D+00 26 27 26 0.415079D-02 27 0.166270D-01 0.133505D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.479902D+00 2 -0.777360D-01 0.626703D+00 3 -0.202220D+00 -0.426269D-02 0.563452D+00 4 -0.992129D-01 0.240658D-03 -0.223309D-01 0.116210D+00 5 -0.997384D-01 0.326576D-04 -0.226507D-01 0.712886D-02 0.116613D+00 6 0.335964D-02 -0.265582D+00 0.144789D-02 -0.158832D-04 0.151896D-03 7 0.362525D-02 -0.275483D+00 0.473425D-03 0.287563D-03 0.432439D-03 8 0.399865D-02 -0.547948D-02 -0.541708D-01 0.861697D-03 0.575068D-03 9 -0.119781D-01 0.156666D-02 -0.259739D+00 -0.316916D-02 -0.254472D-02 10 -0.165799D-03 0.279265D-02 -0.239945D-02 -0.101431D+00 0.102484D+00 11 0.413571D-02 -0.477890D-01 -0.517640D-03 -0.464747D-03 0.980690D-03 12 -0.234761D-02 0.118335D-02 0.258787D-01 -0.177244D-01 0.168976D-01 13 -0.979484D-01 0.167930D-02 -0.528702D-03 0.107390D+00 -0.117129D-01 14 0.968657D-01 -0.120352D-02 0.163320D-02 0.117333D-01 -0.107864D+00 15 -0.831441D-03 0.260829D-01 0.330711D-03 -0.913947D-04 0.217136D-03 16 -0.185067D-03 0.177061D-01 0.118387D-03 0.283204D-03 -0.642516D-03 17 -0.344993D-03 -0.128319D-03 -0.120423D-02 0.891825D-03 -0.769617D-03 18 0.821834D-03 -0.323488D-03 -0.233110D-01 -0.587396D-03 0.408928D-03 19 -0.742774D-02 -0.109922D-02 0.701569D-01 -0.361584D-01 -0.379500D-01 20 0.709394D-02 0.977877D-03 0.380024D-02 -0.363963D-02 -0.303664D-02 21 0.621034D-01 0.338956D-01 0.324095D-01 -0.650060D-02 -0.465363D-02 22 -0.382560D-01 -0.162068D-01 0.830313D-02 0.421522D-01 0.275253D-02 23 -0.359681D-01 -0.178142D-01 0.797402D-02 0.285439D-02 0.419758D-01 24 -0.211463D-01 -0.126848D+00 -0.240445D-02 -0.698166D-03 -0.741448D-03 25 0.266119D-01 0.123238D+00 -0.295883D-02 -0.293963D-03 -0.244912D-03 26 -0.547056D-02 0.282786D-02 0.139240D-01 0.238443D-03 0.347157D-03 27 0.124595D-01 0.102871D-02 -0.131204D+00 0.204579D-02 0.155117D-02 6 7 8 9 10 6 0.273098D+00 7 -0.128644D-01 0.282844D+00 8 0.151084D-03 0.273854D-03 0.497431D-01 9 0.253785D-03 0.411635D-03 0.404682D-02 0.271152D+00 10 0.279004D-03 -0.373436D-03 0.125680D-02 -0.244361D-02 0.421396D+00 11 0.248946D-01 0.183844D-01 0.246466D-03 0.129492D-03 -0.386296D-01 12 -0.113846D-03 0.156903D-04 -0.146367D-02 -0.223258D-01 -0.386042D-01 13 0.618221D-03 0.440709D-04 -0.439534D-03 0.897735D-03 -0.176074D+00 14 -0.966332D-03 -0.241722D-04 0.445991D-03 -0.620479D-03 -0.176139D+00 15 -0.263062D-01 0.795675D-03 -0.592977D-04 -0.138088D-03 0.571203D-02 16 0.163571D-02 -0.189038D-01 -0.539516D-04 0.419514D-04 -0.166614D-02 17 -0.482030D-04 0.857091D-05 0.126319D-02 0.331783D-03 -0.165245D-02 18 0.709402D-05 0.529701D-04 -0.119599D-02 0.241270D-01 0.565838D-02 19 0.467438D-02 -0.527501D-02 0.264507D-01 -0.133715D-01 -0.125059D-04 20 -0.128922D+00 0.126144D+00 0.587791D-04 -0.247606D-02 0.133250D-02 21 0.104816D-02 -0.191113D-03 0.109624D-01 -0.129074D+00 -0.181247D-02 22 0.274366D-03 0.487944D-03 -0.449884D-03 0.942525D-03 -0.635795D-01 23 0.362849D-03 0.456629D-03 -0.432089D-03 0.590742D-03 0.619261D-01 24 0.137012D+00 0.131843D-01 0.325989D-03 0.131643D-02 0.269826D-02 25 -0.137767D-01 -0.134538D+00 0.176879D-02 0.193431D-03 -0.124632D-02 26 0.152739D-04 -0.151351D-03 -0.163228D-01 0.459203D-02 -0.230760D-03 27 -0.687862D-03 -0.117119D-03 -0.223619D-01 0.137286D+00 0.924692D-03 11 12 13 14 15 11 0.480796D-01 12 0.175721D-02 0.480180D-01 13 0.314485D-02 0.249335D-02 0.198848D+00 14 0.248558D-02 0.313926D-02 -0.267660D-01 0.198920D+00 15 -0.832976D-02 -0.444377D-03 -0.162575D-02 -0.130481D-02 0.412732D-02 16 -0.896484D-02 0.915510D-03 0.611709D-03 0.672269D-03 0.206567D-02 17 0.915604D-03 -0.897078D-02 0.667408D-03 0.608856D-03 -0.307896D-03 18 -0.458644D-03 -0.830395D-02 -0.129970D-02 -0.161530D-02 0.107563D-03 19 0.646447D-03 -0.332028D-02 -0.590197D-01 0.608833D-01 -0.534690D-03 20 -0.557613D-02 -0.283328D-04 -0.266093D-02 0.117248D-02 0.136351D-01 21 -0.106198D-02 0.393810D-01 0.159004D-02 -0.268957D-02 0.183483D-03 22 -0.187201D-01 0.789076D-02 0.665796D-01 0.718909D-02 -0.403129D-03 23 0.193961D-01 -0.805669D-02 -0.722615D-02 -0.658669D-01 0.540591D-03 24 0.130423D-01 -0.889250D-04 0.378579D-03 -0.516381D-03 -0.144346D-01 25 -0.763358D-02 -0.282137D-03 -0.512206D-03 0.489750D-03 0.956913D-03 26 -0.141031D-03 -0.195015D-01 0.248431D-03 -0.276880D-03 -0.317709D-04 27 0.480221D-04 -0.159939D-01 0.622332D-03 -0.384923D-03 0.880602D-04 16 17 18 19 20 16 0.561150D-02 17 0.106256D-02 0.560759D-02 18 -0.308231D-03 0.206910D-02 0.415079D-02 19 0.491633D-03 0.375753D-03 0.490053D-03 0.487619D+00 20 -0.759213D-02 -0.753235D-04 -0.207237D-03 -0.237272D+00 0.547025D+00 21 0.820646D-04 -0.188947D-01 -0.167779D-01 -0.112697D+00 -0.233950D-01 22 0.721299D-03 0.271965D-03 0.499523D-04 -0.622113D-01 -0.184700D-01 23 -0.679529D-03 0.673593D-04 -0.100875D-03 -0.617451D-01 -0.174836D-01 24 -0.120718D-02 -0.242982D-04 0.152258D-03 -0.758300D-02 -0.129254D+00 25 0.813305D-02 0.561165D-04 0.384057D-04 -0.675212D-02 -0.123838D+00 26 0.197967D-04 0.201853D-01 -0.271607D-03 -0.710363D-02 0.540736D-03 27 0.309915D-04 -0.196222D-02 0.166270D-01 0.774529D-02 0.214683D-02 21 22 23 24 25 21 0.608892D+00 22 0.486356D-02 0.740209D-01 23 0.442390D-02 0.429105D-02 0.736585D-01 24 0.225986D-02 -0.298154D-02 -0.383767D-02 0.132366D+00 25 -0.541060D-02 0.564380D-03 0.887017D-03 0.871328D-02 0.126335D+00 26 -0.344666D+00 0.430901D-03 0.259514D-03 0.306192D-03 -0.546314D-03 27 -0.134271D+00 -0.507900D-03 -0.453552D-03 0.101067D-04 0.468470D-04 26 27 26 0.359001D+00 27 -0.822201D-02 0.133505D+00 Leave Link 716 at Fri Mar 20 15:53:03 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 0.47990 Y1 -0.00017 0.42140 Z1 -0.00743 -0.00001 0.48762 X2 -0.07774 0.00279 -0.00110 0.62670 Y2 0.00414 -0.03863 0.00065 -0.04779 0.04808 Z2 0.00709 0.00133 -0.23727 0.00098 -0.00558 X3 -0.20222 -0.00240 0.07016 -0.00426 -0.00052 Y3 -0.00235 -0.03860 -0.00332 0.00118 0.00176 Z3 0.06210 -0.00181 -0.11270 0.03390 -0.00106 X4 -0.09921 -0.10143 -0.03616 0.00024 -0.00046 Y4 -0.09795 -0.17607 -0.05902 0.00168 0.00314 Z4 -0.03826 -0.06358 -0.06221 -0.01621 -0.01872 X5 -0.09974 0.10248 -0.03795 0.00003 0.00098 Y5 0.09687 -0.17614 0.06088 -0.00120 0.00249 Z5 -0.03597 0.06193 -0.06175 -0.01781 0.01940 X6 0.00336 0.00028 0.00467 -0.26558 0.02489 Y6 -0.00083 0.00571 -0.00053 0.02608 -0.00833 Z6 -0.02115 0.00270 -0.00758 -0.12685 0.01304 X7 0.00363 -0.00037 -0.00528 -0.27548 0.01838 Y7 -0.00019 -0.00167 0.00049 0.01771 -0.00896 Z7 0.02661 -0.00125 -0.00675 0.12324 -0.00763 X8 0.00400 0.00126 0.02645 -0.00548 0.00025 Y8 -0.00034 -0.00165 0.00038 -0.00013 0.00092 Z8 -0.00547 -0.00023 -0.00710 0.00283 -0.00014 X9 -0.01198 -0.00244 -0.01337 0.00157 0.00013 Y9 0.00082 0.00566 0.00049 -0.00032 -0.00046 Z9 0.01246 0.00092 0.00775 0.00103 0.00005 Z2 X3 Y3 Z3 X4 Z2 0.54702 X3 0.00380 0.56345 Y3 -0.00003 0.02588 0.04802 Z3 -0.02339 0.03241 0.03938 0.60889 X4 -0.00364 -0.02233 -0.01772 -0.00650 0.11621 Y4 -0.00266 -0.00053 0.00249 0.00159 0.10739 Z4 -0.01847 0.00830 0.00789 0.00486 0.04215 X5 -0.00304 -0.02265 0.01690 -0.00465 0.00713 Y5 0.00117 0.00163 0.00314 -0.00269 0.01173 Z5 -0.01748 0.00797 -0.00806 0.00442 0.00285 X6 -0.12892 0.00145 -0.00011 0.00105 -0.00002 Y6 0.01364 0.00033 -0.00044 0.00018 -0.00009 Z6 -0.12925 -0.00240 -0.00009 0.00226 -0.00070 X7 0.12614 0.00047 0.00002 -0.00019 0.00029 Y7 -0.00759 0.00012 0.00092 0.00008 0.00028 Z7 -0.12384 -0.00296 -0.00028 -0.00541 -0.00029 X8 0.00006 -0.05417 -0.00146 0.01096 0.00086 Y8 -0.00008 -0.00120 -0.00897 -0.01889 0.00089 Z8 0.00054 0.01392 -0.01950 -0.34467 0.00024 X9 -0.00248 -0.25974 -0.02233 -0.12907 -0.00317 Y9 -0.00021 -0.02331 -0.00830 -0.01678 -0.00059 Z9 0.00215 -0.13120 -0.01599 -0.13427 0.00205 Y4 Z4 X5 Y5 Z5 Y4 0.19885 Z4 0.06658 0.07402 X5 -0.01171 0.00275 0.11661 Y5 -0.02677 0.00719 -0.10786 0.19892 Z5 -0.00723 0.00429 0.04198 -0.06587 0.07366 X6 0.00062 0.00027 0.00015 -0.00097 0.00036 Y6 -0.00163 -0.00040 0.00022 -0.00130 0.00054 Z6 0.00038 -0.00298 -0.00074 -0.00052 -0.00384 X7 0.00004 0.00049 0.00043 -0.00002 0.00046 Y7 0.00061 0.00072 -0.00064 0.00067 -0.00068 Z7 -0.00051 0.00056 -0.00024 0.00049 0.00089 X8 -0.00044 -0.00045 0.00058 0.00045 -0.00043 Y8 0.00067 0.00027 -0.00077 0.00061 0.00007 Z8 0.00025 0.00043 0.00035 -0.00028 0.00026 X9 0.00090 0.00094 -0.00254 -0.00062 0.00059 Y9 -0.00130 0.00005 0.00041 -0.00162 -0.00010 Z9 0.00062 -0.00051 0.00155 -0.00038 -0.00045 X6 Y6 Z6 X7 Y7 X6 0.27310 Y6 -0.02631 0.00413 Z6 0.13701 -0.01443 0.13237 X7 -0.01286 0.00080 0.01318 0.28284 Y7 0.00164 0.00207 -0.00121 -0.01890 0.00561 Z7 -0.01378 0.00096 0.00871 -0.13454 0.00813 X8 0.00015 -0.00006 0.00033 0.00027 -0.00005 Y8 -0.00005 -0.00031 -0.00002 0.00001 0.00106 Z8 0.00002 -0.00003 0.00031 -0.00015 0.00002 X9 0.00025 -0.00014 0.00132 0.00041 0.00004 Y9 0.00001 0.00011 0.00015 0.00005 -0.00031 Z9 -0.00069 0.00009 0.00001 -0.00012 0.00003 Z7 X8 Y8 Z8 X9 Z7 0.12634 X8 0.00177 0.04974 Y8 0.00006 0.00126 0.00561 Z8 -0.00055 -0.01632 0.02019 0.35900 X9 0.00019 0.00405 0.00033 0.00459 0.27115 Y9 0.00004 -0.00120 0.00207 -0.00027 0.02413 Z9 0.00005 -0.02236 -0.00196 -0.00822 0.13729 Y9 Z9 Y9 0.00415 Z9 0.01663 0.13351 ANGLE THETA= 99.85747 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 48 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00875 0.00000 0.00000 0.00015 0.00015 0.00891 Y1 0.00110 0.00000 0.00000 -0.00001 -0.00001 0.00110 Z1 0.00389 0.00000 0.00000 0.00013 0.00013 0.00402 X2 0.00573 0.00008 0.00000 0.00024 0.00024 0.00597 Y2 -0.00142 -0.00001 0.00000 -0.00003 -0.00003 -0.00145 Z2 2.81915 0.00000 0.00000 -0.00001 -0.00001 2.81914 X3 2.51865 0.00012 0.00000 -0.00014 -0.00014 2.51851 Y3 0.00316 0.00001 0.00000 0.00003 0.00003 0.00319 Z3 -1.27119 0.00006 0.00000 -0.00017 -0.00017 -1.27135 X4 -1.11802 -0.00001 0.00000 -0.00008 -0.00008 -1.11810 Y4 -1.63906 -0.00001 0.00000 -0.00001 -0.00001 -1.63907 Z4 -0.69553 0.00001 0.00000 0.00047 0.00047 -0.69505 X5 -1.12415 -0.00001 0.00000 -0.00009 -0.00009 -1.12424 Y5 1.64127 0.00000 0.00000 0.00001 0.00001 1.64128 Z5 -0.68535 0.00001 0.00000 0.00051 0.00051 -0.68483 X6 1.75841 -0.00028 0.00000 -0.00153 -0.00153 1.75688 Y6 -0.17631 0.00001 0.00000 0.00018 0.00018 -0.17612 Z6 3.89825 -0.00006 0.00000 0.00147 0.00147 3.89971 X7 -1.77709 0.00004 0.00000 0.00009 0.00009 -1.77700 Y7 0.11433 0.00001 0.00000 0.00010 0.00010 0.11443 Z7 3.85163 0.00002 0.00000 -0.00032 -0.00032 3.85130 X8 2.63339 0.00002 0.00000 -0.00037 -0.00037 2.63302 Y8 -0.11096 0.00000 0.00000 -0.00020 -0.00020 -0.11116 Z8 -3.32859 0.00012 0.00000 0.00015 0.00015 -3.32844 X9 4.27505 -0.00047 0.00000 -0.00105 -0.00105 4.27401 Y9 0.17469 -0.00003 0.00000 -0.00008 -0.00008 0.17461 Z9 -0.19602 -0.00032 0.00000 -0.00171 -0.00171 -0.19773 Item Value Threshold Pt 3 Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000593 0.001200 YES Predicted change in energy=-6.858663D-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 15:53:05 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 0.004713 0.000580 0.002128 2 2 C 0 0.003161 -0.000768 1.491827 3 3 C 0 1.332736 0.001690 -0.672772 4 4 H 0 -0.591672 -0.867359 -0.367807 5 5 H 0 -0.594921 0.868527 -0.362397 6 6 H 0 0.929703 -0.093199 2.063638 7 7 H 0 -0.940348 0.060556 2.038023 8 8 H 0 1.393334 -0.058825 -1.761334 9 9 H 0 2.261707 0.092399 -0.104632 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004713 0.000580 0.002128 2 6 0 0.003161 -0.000768 1.491827 3 6 0 1.332736 0.001690 -0.672772 4 1 0 -0.591672 -0.867359 -0.367807 5 1 0 -0.594921 0.868527 -0.362397 6 1 0 0.929703 -0.093199 2.063638 7 1 0 -0.940348 0.060556 2.038023 8 1 0 1.393334 -0.058825 -1.761334 9 1 0 2.261707 0.092399 -0.104632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489700 0.000000 3 C 1.489676 2.540328 0.000000 4 H 1.116174 2.136127 2.133448 0.000000 5 H 1.116142 2.133430 2.136259 1.735897 0.000000 6 H 2.261466 1.092700 2.767559 2.970830 3.022424 7 H 2.245352 1.091925 3.538190 2.602040 2.556199 8 H 2.245349 3.538221 1.091925 2.556540 2.601954 9 H 2.261382 2.767380 1.092702 3.021948 2.971388 6 7 8 9 6 H 0.000000 7 H 1.876536 0.000000 8 H 3.853122 4.460430 0.000000 9 H 2.551486 3.852939 1.876593 0.000000 Interatomic angles: C2-C1-C3=116.9994 C2-C1-H4=109.2791 C3-C1-H4=109.072 C2-H4-C3= 73.0229 C2-C1-H5=109.0709 C3-C1-H5=109.2929 C2-H5-C3= 73.0206 H4-C1-H5=102.0867 C2-H5-H4= 66.0915 C3-H4-H5= 66.0958 C1-C2-H6=121.4997 C3-C1-H6= 92.7735 C3-C2-H6= 90.1251 H4-C1-H6=119.2372 H4-C2-H6=131.0996 H4-C3-H6= 73.3418 H5-C1-H6=123.3469 H5-C2-H6=136.6349 H5-C3-H6= 74.8618 H5-H4-H6= 74.8007 C1-C2-H7=120.0704 C3-C1-H7=141.8125 C3-C2-H7=151.4527 H4-C1-H7= 95.5315 H4-C2-H7=102.5703 C3-H4-H7= 96.187 H5-C1-H7= 92.822 H5-C2-H7= 99.7664 C3-H5-H7= 97.4762 H4-H5-H7= 71.7658 C1-H7-H6= 65.842 H6-C2-H7=118.4032 C3-H6-H7= 97.4013 H4-H7-H6= 81.3652 H5-H7-H6= 84.4941 C2-C1-H8=141.8136 C1-C3-H8=120.072 C2-C3-H8=151.4574 H4-C1-H8= 92.8412 C2-H4-H8= 97.4706 H4-C3-H8= 99.7871 H5-C1-H8= 95.5275 C2-H5-H8= 96.1911 H5-C3-H8=102.5568 H5-H4-H8= 71.7534 H6-C1-H8=117.509 H6-C3-H8=172.694 H6-H4-H8= 88.0564 H7-C1-H8=166.6871 H7-H4-H8=119.6857 H7-H5-H8=119.7021 C2-C1-H9= 92.7677 C1-C3-H9=121.4938 C2-C3-H9= 90.1149 H4-C1-H9=123.3123 H4-C2-H9= 74.8532 H4-C3-H9=136.5814 H5-C1-H9=119.2882 H5-C2-H9= 73.3627 H5-C3-H9=131.1412 H4-H5-H9= 74.768 H6-C1-H9= 68.6841 C2-H6-H9= 89.5306 C3-H9-H6= 89.5407 H4-H6-H9= 65.8444 H5-H9-H6= 65.8474 H7-C1-H9=117.5034 H7-C2-H9=172.6921 H7-H5-H9= 88.0453 H7-H6-H9=120.1778 C1-H8-H9= 65.8385 C2-H9-H8= 97.4071 H8-C3-H9=118.4088 H4-H8-H9= 84.466 H5-H8-H9= 81.3863 H6-H9-H8=120.1851 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3130180 9.4385533 7.9401090 Leave Link 202 at Fri Mar 20 15:53:06 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 69.0629765772 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 15:53:07 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 15:53:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 15:53:10 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= -117.832769335576 Leave Link 401 at Fri Mar 20 15:53:11 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= -117.803144148838 DIIS: error= 4.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803144148838 IErMin= 1 ErrMin= 4.11D-05 ErrMax= 4.11D-05 EMaxC= 1.00D-01 BMatC= 5.42D-07 BMatP= 5.42D-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=9.23D-06 MaxDP=1.61D-04 OVMax= 1.67D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 2 Pass 1 IDiag 1: E= -117.803173518988 Delta-E= -0.000029370151 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803173518988 IErMin= 1 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 5.48D-08 BMatP= 5.48D-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= 0.155 Goal= None Shift= 0.000 RMSDP=9.23D-06 MaxDP=1.61D-04 DE=-2.94D-05 OVMax= 8.42D-05 Cycle 3 Pass 1 IDiag 1: E= -117.803173524068 Delta-E= -0.000000005080 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803173524068 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 4.36D-08 BMatP= 5.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D+00 0.532D+00 Coeff: 0.468D+00 0.532D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=4.17D-05 DE=-5.08D-09 OVMax= 3.59D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803173536019 Delta-E= -0.000000011951 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803173536019 IErMin= 3 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 8.59D-10 BMatP= 4.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-01 0.123D+00 0.862D+00 Coeff: 0.153D-01 0.123D+00 0.862D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=6.77D-06 DE=-1.20D-08 OVMax= 5.79D-06 Cycle 5 Pass 1 IDiag 1: E= -117.803173536247 Delta-E= -0.000000000228 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803173536247 IErMin= 4 ErrMin= 2.88D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 3.70D-11 BMatP= 8.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-02 0.220D-01 0.260D+00 0.728D+00 Coeff: -0.984D-02 0.220D-01 0.260D+00 0.728D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.24D-08 MaxDP=8.85D-07 DE=-2.28D-10 OVMax= 1.11D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803173536256 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803173536256 IErMin= 5 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 4.74D-12 BMatP= 3.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-02 0.432D-02 0.762D-01 0.319D+00 0.606D+00 Coeff: -0.510D-02 0.432D-02 0.762D-01 0.319D+00 0.606D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=3.85D-07 DE=-9.63D-12 OVMax= 4.60D-07 Cycle 7 Pass 1 IDiag 1: E= -117.803173536258 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.90D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803173536258 IErMin= 6 ErrMin= 2.90D-08 ErrMax= 2.90D-08 EMaxC= 1.00D-01 BMatC= 2.76D-13 BMatP= 4.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-03-0.252D-02-0.246D-01-0.506D-01 0.125D+00 0.953D+00 Coeff: 0.495D-03-0.252D-02-0.246D-01-0.506D-01 0.125D+00 0.953D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.87D-09 MaxDP=1.27D-07 DE=-1.31D-12 OVMax= 1.77D-07 SCF Done: E(UB+HF-LYP) = -117.803173536 A.U. after 7 cycles Convg = 0.6875D-08 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168072571543D+02 PE=-4.102564910473D+02 EE= 1.065830837795D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0524 Leave Link 502 at Fri Mar 20 15:53:26 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 15:53:27 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 15:53:28 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 15:53:29 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 15:54:34 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= 1.91D-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 15:55:31 2009, MaxMem= 157286400 cpu: 55.6 (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 15:55:32 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 15:55:33 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 15:56:26 2009, MaxMem= 157286400 cpu: 51.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30766514D-01-2.04664704D-04-8.03153917D-02 Polarizability= 3.61864988D+01-1.90861167D-01 2.19329767D+01 -2.63940219D+00 2.98270338D-01 3.88626138D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002083 0.000001025 -0.000006120 2 6 0.000000929 -0.000012113 -0.000007004 3 6 0.000006057 0.000011531 0.000013205 4 1 0.000001572 -0.000000152 -0.000002583 5 1 -0.000001171 0.000000387 0.000002087 6 1 -0.000008451 -0.000082724 0.000000223 7 1 0.000003203 0.000054117 -0.000000321 8 1 0.000003916 -0.000053778 0.000004238 9 1 -0.000003971 0.000081707 -0.000003726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082724 RMS 0.000027273 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000002( 1) 0.000001( 10) -0.000006( 19) 2 C 0.000001( 2) -0.000012( 11) -0.000007( 20) 3 C 0.000006( 3) 0.000012( 12) 0.000013( 21) 4 H 0.000002( 4) 0.000000( 13) -0.000003( 22) 5 H -0.000001( 5) 0.000000( 14) 0.000002( 23) 6 H -0.000008( 6) -0.000083( 15) 0.000000( 24) 7 H 0.000003( 7) 0.000054( 16) 0.000000( 25) 8 H 0.000004( 8) -0.000054( 17) 0.000004( 26) 9 H -0.000004( 9) 0.000082( 18) -0.000004( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000082724 RMS 0.000027273 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480000D+00 2 -0.159149D-03 0.421368D+00 3 -0.753947D-02 -0.704526D-05 0.487722D+00 4 -0.777405D-01 0.279324D-02 -0.109866D-02 0.627059D+00 5 0.413843D-02 -0.386088D-01 0.643436D-03 -0.478471D-01 0.479721D-01 6 0.708475D-02 0.133669D-02 -0.237398D+00 0.159236D-02 -0.561968D-02 7 -0.202298D+00 -0.240879D-02 0.702060D-01 -0.425785D-02 -0.517192D-03 8 -0.235241D-02 -0.386198D-01 -0.332472D-02 0.118434D-02 0.176101D-02 9 0.621293D-01 -0.181298D-02 -0.112758D+00 0.339116D-01 -0.106295D-02 10 -0.992357D-01 -0.101442D+00 -0.361428D-01 0.236146D-03 -0.468536D-03 11 -0.979633D-01 -0.176062D+00 -0.589887D-01 0.167763D-02 0.314559D-02 12 -0.382440D-01 -0.635478D-01 -0.621865D-01 -0.162139D-01 -0.187197D-01 13 -0.997606D-01 0.102499D+00 -0.379346D-01 0.272794D-04 0.984894D-03 14 0.968798D-01 -0.176128D+00 0.608512D-01 -0.120098D-02 0.248467D-02 15 -0.359531D-01 0.618901D-01 -0.617155D-01 -0.178208D-01 0.193977D-01 16 0.338646D-02 0.275233D-03 0.469311D-02 -0.265898D+00 0.249349D-01 17 -0.835140D-03 0.569614D-02 -0.535396D-03 0.261204D-01 -0.820916D-02 18 -0.211279D-01 0.269449D-02 -0.755284D-02 -0.127416D+00 0.130950D-01 19 0.361906D-02 -0.372833D-03 -0.527201D-02 -0.275518D+00 0.183989D-01 20 -0.184633D-03 -0.166593D-02 0.493029D-03 0.177242D-01 -0.900109D-02 21 0.266237D-01 -0.124792D-02 -0.676332D-02 0.123196D+00 -0.764041D-02 22 0.400271D-02 0.125980D-02 0.264583D-01 -0.547920D-02 0.246452D-03 23 -0.347259D-03 -0.165177D-02 0.376811D-03 -0.128340D-03 0.916988D-03 24 -0.546829D-02 -0.231962D-03 -0.710916D-02 0.282934D-02 -0.141501D-03 25 -0.119736D-01 -0.244412D-02 -0.133698D-01 0.157064D-02 0.129200D-03 26 0.823711D-03 0.567204D-02 0.491388D-03 -0.323422D-03 -0.461331D-03 27 0.124949D-01 0.926424D-03 0.776102D-02 0.102001D-02 0.481015D-04 6 7 8 9 10 6 0.547533D+00 7 0.378956D-02 0.564823D+00 8 -0.288888D-04 0.260334D-01 0.477923D-01 9 -0.233915D-01 0.332109D-01 0.395274D-01 0.609496D+00 10 -0.364424D-02 -0.223342D-01 -0.177248D-01 -0.650019D-02 0.116236D+00 11 -0.266242D-02 -0.525672D-03 0.249429D-02 0.159057D-02 0.107404D+00 12 -0.184779D-01 0.831022D-02 0.789744D-02 0.486467D-02 0.421375D-01 13 -0.303948D-02 -0.226545D-01 0.168957D-01 -0.465155D-02 0.712898D-02 14 0.117330D-02 0.163143D-02 0.314166D-02 -0.269144D-02 0.117336D-01 15 -0.174929D-01 0.798020D-02 -0.806209D-02 0.442502D-02 0.285391D-02 16 -0.129460D+00 0.144725D-02 -0.113903D-03 0.103662D-02 -0.144053D-04 17 0.136835D-01 0.330149D-03 -0.447027D-03 0.183766D-03 -0.925252D-04 18 -0.129686D+00 -0.239750D-02 -0.889935D-04 0.226617D-02 -0.699089D-03 19 0.126088D+00 0.477151D-03 0.161124D-04 -0.190318D-03 0.288226D-03 20 -0.760060D-02 0.118345D-03 0.917581D-03 0.821761D-04 0.284344D-03 21 -0.123781D+00 -0.295840D-02 -0.282554D-03 -0.541233D-02 -0.293627D-03 22 0.613402D-04 -0.541523D-01 -0.146450D-02 0.109447D-01 0.862356D-03 23 -0.749634D-04 -0.120592D-02 -0.895487D-02 -0.189574D-01 0.893225D-03 24 0.543428D-03 0.138761D-01 -0.195607D-01 -0.344986D+00 0.237774D-03 25 -0.247179D-02 -0.261051D+00 -0.224740D-01 -0.129891D+00 -0.316722D-02 26 -0.206934D-03 -0.234558D-01 -0.808511D-02 -0.168592D-01 -0.586880D-03 27 0.215040D-02 -0.132017D+00 -0.160769D-01 -0.134504D+00 0.205080D-02 11 12 13 14 15 11 0.198836D+00 12 0.665482D-01 0.740038D-01 13 -0.117132D-01 0.275159D-02 0.116640D+00 14 -0.267662D-01 0.718660D-02 -0.107879D+00 0.198908D+00 15 -0.722452D-02 0.428928D-02 0.419580D-01 -0.658316D-01 0.736370D-01 16 0.618160D-03 0.277961D-03 0.153617D-03 -0.966278D-03 0.367134D-03 17 -0.162704D-02 -0.406874D-03 0.218023D-03 -0.130584D-02 0.542744D-03 18 0.378938D-03 -0.298091D-02 -0.742246D-03 -0.516638D-03 -0.383577D-02 19 0.448102D-04 0.488197D-03 0.433430D-03 -0.249188D-04 0.456253D-03 20 0.612733D-03 0.721665D-03 -0.644117D-03 0.673667D-03 -0.679904D-03 21 -0.512201D-03 0.565024D-03 -0.244147D-03 0.489550D-03 0.887757D-03 22 -0.439677D-03 -0.450208D-03 0.575301D-03 0.446172D-03 -0.432478D-03 23 0.668242D-03 0.271365D-03 -0.770416D-03 0.609354D-03 0.683483D-04 24 0.248238D-03 0.431499D-03 0.347027D-03 -0.276816D-03 0.259475D-03 25 0.897475D-03 0.942666D-03 -0.254319D-02 -0.619974D-03 0.590913D-03 26 -0.130153D-02 0.491823D-04 0.409038D-03 -0.161773D-02 -0.100835D-03 27 0.621896D-03 -0.508947D-03 0.155549D-02 -0.384155D-03 -0.454330D-03 16 17 18 19 20 16 0.273431D+00 17 -0.263473D-01 0.400226D-02 18 0.137553D+00 -0.144837D-01 0.132754D+00 19 -0.129087D-01 0.803043D-03 0.131890D-01 0.282925D+00 20 0.164022D-02 0.209056D-02 -0.120662D-02 -0.189265D-01 0.561829D-02 21 -0.137949D-01 0.959394D-03 0.871980D-02 -0.134489D+00 0.813961D-02 22 0.150582D-03 -0.591016D-04 0.325188D-03 0.272607D-03 -0.539910D-04 23 -0.480529D-04 -0.307937D-03 -0.243903D-04 0.852376D-05 0.106298D-02 24 0.139117D-04 -0.316320D-04 0.306070D-03 -0.151232D-03 0.197210D-04 25 0.251705D-03 -0.137550D-03 0.131566D-02 0.410992D-03 0.421130D-04 26 0.697554D-05 0.108048D-03 0.151920D-03 0.528774D-04 -0.308794D-03 27 -0.686792D-03 0.882463D-04 0.913534D-05 -0.118227D-03 0.309212D-04 21 22 23 24 25 21 0.126285D+00 22 0.176843D-02 0.497128D-01 23 0.562224D-04 0.126613D-02 0.556788D-02 24 -0.547158D-03 -0.162815D-01 0.202505D-01 0.359348D+00 25 0.192006D-03 0.405522D-02 0.332115D-03 0.459695D-02 0.272446D+00 26 0.383156D-04 -0.120128D-02 0.208913D-02 -0.275812D-03 0.242748D-01 27 0.469806D-04 -0.223938D-01 -0.196652D-02 -0.824589D-02 0.138095D+00 26 27 26 0.390529D-02 27 0.167120D-01 0.133745D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.480000D+00 2 -0.777405D-01 0.627059D+00 3 -0.202298D+00 -0.425785D-02 0.564823D+00 4 -0.992357D-01 0.236146D-03 -0.223342D-01 0.116236D+00 5 -0.997606D-01 0.272794D-04 -0.226545D-01 0.712898D-02 0.116640D+00 6 0.338646D-02 -0.265898D+00 0.144725D-02 -0.144053D-04 0.153617D-03 7 0.361906D-02 -0.275518D+00 0.477151D-03 0.288226D-03 0.433430D-03 8 0.400271D-02 -0.547920D-02 -0.541523D-01 0.862356D-03 0.575301D-03 9 -0.119736D-01 0.157064D-02 -0.261051D+00 -0.316722D-02 -0.254319D-02 10 -0.159149D-03 0.279324D-02 -0.240879D-02 -0.101442D+00 0.102499D+00 11 0.413843D-02 -0.478471D-01 -0.517192D-03 -0.468536D-03 0.984894D-03 12 -0.235241D-02 0.118434D-02 0.260334D-01 -0.177248D-01 0.168957D-01 13 -0.979633D-01 0.167763D-02 -0.525672D-03 0.107404D+00 -0.117132D-01 14 0.968798D-01 -0.120098D-02 0.163143D-02 0.117336D-01 -0.107879D+00 15 -0.835140D-03 0.261204D-01 0.330149D-03 -0.925252D-04 0.218023D-03 16 -0.184633D-03 0.177242D-01 0.118345D-03 0.284344D-03 -0.644117D-03 17 -0.347259D-03 -0.128340D-03 -0.120592D-02 0.893225D-03 -0.770416D-03 18 0.823711D-03 -0.323422D-03 -0.234558D-01 -0.586880D-03 0.409038D-03 19 -0.753947D-02 -0.109866D-02 0.702060D-01 -0.361428D-01 -0.379346D-01 20 0.708475D-02 0.159236D-02 0.378956D-02 -0.364424D-02 -0.303948D-02 21 0.621293D-01 0.339116D-01 0.332109D-01 -0.650019D-02 -0.465155D-02 22 -0.382440D-01 -0.162139D-01 0.831022D-02 0.421375D-01 0.275159D-02 23 -0.359531D-01 -0.178208D-01 0.798020D-02 0.285391D-02 0.419580D-01 24 -0.211279D-01 -0.127416D+00 -0.239750D-02 -0.699089D-03 -0.742246D-03 25 0.266237D-01 0.123196D+00 -0.295840D-02 -0.293627D-03 -0.244147D-03 26 -0.546829D-02 0.282934D-02 0.138761D-01 0.237774D-03 0.347027D-03 27 0.124949D-01 0.102001D-02 -0.132017D+00 0.205080D-02 0.155549D-02 6 7 8 9 10 6 0.273431D+00 7 -0.129087D-01 0.282925D+00 8 0.150582D-03 0.272607D-03 0.497128D-01 9 0.251705D-03 0.410992D-03 0.405522D-02 0.272446D+00 10 0.275233D-03 -0.372833D-03 0.125980D-02 -0.244412D-02 0.421368D+00 11 0.249349D-01 0.183989D-01 0.246452D-03 0.129200D-03 -0.386088D-01 12 -0.113903D-03 0.161124D-04 -0.146450D-02 -0.224740D-01 -0.386198D-01 13 0.618160D-03 0.448102D-04 -0.439677D-03 0.897475D-03 -0.176062D+00 14 -0.966278D-03 -0.249188D-04 0.446172D-03 -0.619974D-03 -0.176128D+00 15 -0.263473D-01 0.803043D-03 -0.591016D-04 -0.137550D-03 0.569614D-02 16 0.164022D-02 -0.189265D-01 -0.539910D-04 0.421130D-04 -0.166593D-02 17 -0.480529D-04 0.852376D-05 0.126613D-02 0.332115D-03 -0.165177D-02 18 0.697554D-05 0.528774D-04 -0.120128D-02 0.242748D-01 0.567204D-02 19 0.469311D-02 -0.527201D-02 0.264583D-01 -0.133698D-01 -0.704526D-05 20 -0.129460D+00 0.126088D+00 0.613402D-04 -0.247179D-02 0.133669D-02 21 0.103662D-02 -0.190318D-03 0.109447D-01 -0.129891D+00 -0.181298D-02 22 0.277961D-03 0.488197D-03 -0.450208D-03 0.942666D-03 -0.635478D-01 23 0.367134D-03 0.456253D-03 -0.432478D-03 0.590913D-03 0.618901D-01 24 0.137553D+00 0.131890D-01 0.325188D-03 0.131566D-02 0.269449D-02 25 -0.137949D-01 -0.134489D+00 0.176843D-02 0.192006D-03 -0.124792D-02 26 0.139117D-04 -0.151232D-03 -0.162815D-01 0.459695D-02 -0.231962D-03 27 -0.686792D-03 -0.118227D-03 -0.223938D-01 0.138095D+00 0.926424D-03 11 12 13 14 15 11 0.479721D-01 12 0.176101D-02 0.477923D-01 13 0.314559D-02 0.249429D-02 0.198836D+00 14 0.248467D-02 0.314166D-02 -0.267662D-01 0.198908D+00 15 -0.820916D-02 -0.447027D-03 -0.162704D-02 -0.130584D-02 0.400226D-02 16 -0.900109D-02 0.917581D-03 0.612733D-03 0.673667D-03 0.209056D-02 17 0.916988D-03 -0.895487D-02 0.668242D-03 0.609354D-03 -0.307937D-03 18 -0.461331D-03 -0.808511D-02 -0.130153D-02 -0.161773D-02 0.108048D-03 19 0.643436D-03 -0.332472D-02 -0.589887D-01 0.608512D-01 -0.535396D-03 20 -0.561968D-02 -0.288888D-04 -0.266242D-02 0.117330D-02 0.136835D-01 21 -0.106295D-02 0.395274D-01 0.159057D-02 -0.269144D-02 0.183766D-03 22 -0.187197D-01 0.789744D-02 0.665482D-01 0.718660D-02 -0.406874D-03 23 0.193977D-01 -0.806209D-02 -0.722452D-02 -0.658316D-01 0.542744D-03 24 0.130950D-01 -0.889935D-04 0.378938D-03 -0.516638D-03 -0.144837D-01 25 -0.764041D-02 -0.282554D-03 -0.512201D-03 0.489550D-03 0.959394D-03 26 -0.141501D-03 -0.195607D-01 0.248238D-03 -0.276816D-03 -0.316320D-04 27 0.481015D-04 -0.160769D-01 0.621896D-03 -0.384155D-03 0.882463D-04 16 17 18 19 20 16 0.561829D-02 17 0.106298D-02 0.556788D-02 18 -0.308794D-03 0.208913D-02 0.390529D-02 19 0.493029D-03 0.376811D-03 0.491388D-03 0.487722D+00 20 -0.760060D-02 -0.749634D-04 -0.206934D-03 -0.237398D+00 0.547533D+00 21 0.821761D-04 -0.189574D-01 -0.168592D-01 -0.112758D+00 -0.233915D-01 22 0.721665D-03 0.271365D-03 0.491823D-04 -0.621865D-01 -0.184779D-01 23 -0.679904D-03 0.683483D-04 -0.100835D-03 -0.617155D-01 -0.174929D-01 24 -0.120662D-02 -0.243903D-04 0.151920D-03 -0.755284D-02 -0.129686D+00 25 0.813961D-02 0.562224D-04 0.383156D-04 -0.676332D-02 -0.123781D+00 26 0.197210D-04 0.202505D-01 -0.275812D-03 -0.710916D-02 0.543428D-03 27 0.309212D-04 -0.196652D-02 0.167120D-01 0.776102D-02 0.215040D-02 21 22 23 24 25 21 0.609496D+00 22 0.486467D-02 0.740038D-01 23 0.442502D-02 0.428928D-02 0.736370D-01 24 0.226617D-02 -0.298091D-02 -0.383577D-02 0.132754D+00 25 -0.541233D-02 0.565024D-03 0.887757D-03 0.871980D-02 0.126285D+00 26 -0.344986D+00 0.431499D-03 0.259475D-03 0.306070D-03 -0.547158D-03 27 -0.134504D+00 -0.508947D-03 -0.454330D-03 0.913534D-05 0.469806D-04 26 27 26 0.359348D+00 27 -0.824589D-02 0.133745D+00 Leave Link 716 at Fri Mar 20 15:56:27 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 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 0.48000 Y1 -0.00016 0.42137 Z1 -0.00754 -0.00001 0.48772 X2 -0.07774 0.00279 -0.00110 0.62706 Y2 0.00414 -0.03861 0.00064 -0.04785 0.04797 Z2 0.00708 0.00134 -0.23740 0.00159 -0.00562 X3 -0.20230 -0.00241 0.07021 -0.00426 -0.00052 Y3 -0.00235 -0.03862 -0.00332 0.00118 0.00176 Z3 0.06213 -0.00181 -0.11276 0.03391 -0.00106 X4 -0.09924 -0.10144 -0.03614 0.00024 -0.00047 Y4 -0.09796 -0.17606 -0.05899 0.00168 0.00315 Z4 -0.03824 -0.06355 -0.06219 -0.01621 -0.01872 X5 -0.09976 0.10250 -0.03793 0.00003 0.00098 Y5 0.09688 -0.17613 0.06085 -0.00120 0.00248 Z5 -0.03595 0.06189 -0.06172 -0.01782 0.01940 X6 0.00339 0.00028 0.00469 -0.26590 0.02493 Y6 -0.00084 0.00570 -0.00054 0.02612 -0.00821 Z6 -0.02113 0.00269 -0.00755 -0.12742 0.01310 X7 0.00362 -0.00037 -0.00527 -0.27552 0.01840 Y7 -0.00018 -0.00167 0.00049 0.01772 -0.00900 Z7 0.02662 -0.00125 -0.00676 0.12320 -0.00764 X8 0.00400 0.00126 0.02646 -0.00548 0.00025 Y8 -0.00035 -0.00165 0.00038 -0.00013 0.00092 Z8 -0.00547 -0.00023 -0.00711 0.00283 -0.00014 X9 -0.01197 -0.00244 -0.01337 0.00157 0.00013 Y9 0.00082 0.00567 0.00049 -0.00032 -0.00046 Z9 0.01249 0.00093 0.00776 0.00102 0.00005 Z2 X3 Y3 Z3 X4 Z2 0.54753 X3 0.00379 0.56482 Y3 -0.00003 0.02603 0.04779 Z3 -0.02339 0.03321 0.03953 0.60950 X4 -0.00364 -0.02233 -0.01772 -0.00650 0.11624 Y4 -0.00266 -0.00053 0.00249 0.00159 0.10740 Z4 -0.01848 0.00831 0.00790 0.00486 0.04214 X5 -0.00304 -0.02265 0.01690 -0.00465 0.00713 Y5 0.00117 0.00163 0.00314 -0.00269 0.01173 Z5 -0.01749 0.00798 -0.00806 0.00443 0.00285 X6 -0.12946 0.00145 -0.00011 0.00104 -0.00001 Y6 0.01368 0.00033 -0.00045 0.00018 -0.00009 Z6 -0.12969 -0.00240 -0.00009 0.00227 -0.00070 X7 0.12609 0.00048 0.00002 -0.00019 0.00029 Y7 -0.00760 0.00012 0.00092 0.00008 0.00028 Z7 -0.12378 -0.00296 -0.00028 -0.00541 -0.00029 X8 0.00006 -0.05415 -0.00146 0.01094 0.00086 Y8 -0.00007 -0.00121 -0.00895 -0.01896 0.00089 Z8 0.00054 0.01388 -0.01956 -0.34499 0.00024 X9 -0.00247 -0.26105 -0.02247 -0.12989 -0.00317 Y9 -0.00021 -0.02346 -0.00809 -0.01686 -0.00059 Z9 0.00215 -0.13202 -0.01608 -0.13450 0.00205 Y4 Z4 X5 Y5 Z5 Y4 0.19884 Z4 0.06655 0.07400 X5 -0.01171 0.00275 0.11664 Y5 -0.02677 0.00719 -0.10788 0.19891 Z5 -0.00722 0.00429 0.04196 -0.06583 0.07364 X6 0.00062 0.00028 0.00015 -0.00097 0.00037 Y6 -0.00163 -0.00041 0.00022 -0.00131 0.00054 Z6 0.00038 -0.00298 -0.00074 -0.00052 -0.00384 X7 0.00004 0.00049 0.00043 -0.00002 0.00046 Y7 0.00061 0.00072 -0.00064 0.00067 -0.00068 Z7 -0.00051 0.00057 -0.00024 0.00049 0.00089 X8 -0.00044 -0.00045 0.00058 0.00045 -0.00043 Y8 0.00067 0.00027 -0.00077 0.00061 0.00007 Z8 0.00025 0.00043 0.00035 -0.00028 0.00026 X9 0.00090 0.00094 -0.00254 -0.00062 0.00059 Y9 -0.00130 0.00005 0.00041 -0.00162 -0.00010 Z9 0.00062 -0.00051 0.00156 -0.00038 -0.00045 X6 Y6 Z6 X7 Y7 X6 0.27343 Y6 -0.02635 0.00400 Z6 0.13755 -0.01448 0.13275 X7 -0.01291 0.00080 0.01319 0.28293 Y7 0.00164 0.00209 -0.00121 -0.01893 0.00562 Z7 -0.01379 0.00096 0.00872 -0.13449 0.00814 X8 0.00015 -0.00006 0.00033 0.00027 -0.00005 Y8 -0.00005 -0.00031 -0.00002 0.00001 0.00106 Z8 0.00001 -0.00003 0.00031 -0.00015 0.00002 X9 0.00025 -0.00014 0.00132 0.00041 0.00004 Y9 0.00001 0.00011 0.00015 0.00005 -0.00031 Z9 -0.00069 0.00009 0.00001 -0.00012 0.00003 Z7 X8 Y8 Z8 X9 Z7 0.12628 X8 0.00177 0.04971 Y8 0.00006 0.00127 0.00557 Z8 -0.00055 -0.01628 0.02025 0.35935 X9 0.00019 0.00406 0.00033 0.00460 0.27245 Y9 0.00004 -0.00120 0.00209 -0.00028 0.02427 Z9 0.00005 -0.02239 -0.00197 -0.00825 0.13809 Y9 Z9 Y9 0.00391 Z9 0.01671 0.13375 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 177.86205 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 38 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00891 0.00000 0.00000 0.00000 0.00000 0.00891 Y1 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 Z1 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 X2 0.00597 0.00000 0.00000 0.00000 0.00000 0.00597 Y2 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 Z2 2.81914 0.00000 0.00000 0.00000 0.00000 2.81914 X3 2.51851 0.00000 0.00000 0.00000 0.00000 2.51851 Y3 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 Z3 -1.27135 0.00000 0.00000 0.00000 0.00000 -1.27136 X4 -1.11810 0.00000 0.00000 0.00000 0.00000 -1.11810 Y4 -1.63907 0.00000 0.00000 0.00000 0.00000 -1.63907 Z4 -0.69505 0.00000 0.00000 0.00000 0.00000 -0.69505 X5 -1.12424 0.00000 0.00000 0.00000 0.00000 -1.12424 Y5 1.64128 0.00000 0.00000 0.00000 0.00000 1.64128 Z5 -0.68483 0.00000 0.00000 0.00000 0.00000 -0.68483 X6 1.75688 0.00000 0.00000 -0.00001 -0.00001 1.75688 Y6 -0.17612 0.00000 0.00000 0.00000 0.00000 -0.17612 Z6 3.89971 0.00000 0.00000 0.00001 0.00001 3.89972 X7 -1.77700 0.00000 0.00000 0.00000 0.00000 -1.77700 Y7 0.11443 0.00000 0.00000 0.00000 0.00000 0.11443 Z7 3.85130 0.00000 0.00000 0.00000 0.00000 3.85130 X8 2.63302 0.00000 0.00000 0.00000 0.00000 2.63302 Y8 -0.11116 0.00000 0.00000 0.00000 0.00000 -0.11116 Z8 -3.32844 0.00000 0.00000 0.00000 0.00000 -3.32844 X9 4.27401 0.00000 0.00000 0.00001 0.00001 4.27401 Y9 0.17461 0.00000 0.00000 0.00000 0.00000 0.17461 Z9 -0.19773 0.00000 0.00000 -0.00001 -0.00001 -0.19773 Item Value Threshold Pt 3 Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in energy=-3.822841D-12 Optimization completed. -- Optimized point # 3 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0047 -DE/DX = 0.0 ! ! Y1 0.0006 -DE/DX = 0.0 ! ! Z1 0.0021 -DE/DX = 0.0 ! ! X2 0.0032 -DE/DX = 0.0 ! ! Y2 -0.0008 -DE/DX = 0.0 ! ! Z2 1.4918 -DE/DX = 0.0 ! ! X3 1.3327 -DE/DX = 0.0 ! ! Y3 0.0017 -DE/DX = 0.0 ! ! Z3 -0.6728 -DE/DX = 0.0 ! ! X4 -0.5917 -DE/DX = 0.0 ! ! Y4 -0.8674 -DE/DX = 0.0 ! ! Z4 -0.3678 -DE/DX = 0.0 ! ! X5 -0.5949 -DE/DX = 0.0 ! ! Y5 0.8685 -DE/DX = 0.0 ! ! Z5 -0.3624 -DE/DX = 0.0 ! ! X6 0.9297 -DE/DX = 0.0 ! ! Y6 -0.0932 -DE/DX = -0.0001 ! ! Z6 2.0636 -DE/DX = 0.0 ! ! X7 -0.9404 -DE/DX = 0.0 ! ! Y7 0.0606 -DE/DX = 0.0001 ! ! Z7 2.038 -DE/DX = 0.0 ! ! X8 1.3933 -DE/DX = 0.0 ! ! Y8 -0.0588 -DE/DX = -0.0001 ! ! Z8 -1.7613 -DE/DX = 0.0 ! ! X9 2.2617 -DE/DX = 0.0 ! ! Y9 0.0924 -DE/DX = 0.0001 ! ! Z9 -0.1046 -DE/DX = 0.0 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.48855 NET REACTION COORDINATE UP TO THIS POINT = 0.29972 # OF POINTS ALONG THE PATH = 3 # 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 15:56:28 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 0.004649 0.000612 0.001935 2 2 C 0 0.003189 -0.001151 1.491605 3 3 C 0 1.332928 0.002055 -0.672355 4 4 H 0 -0.591078 -0.867416 -0.368779 5 5 H 0 -0.595361 0.868673 -0.361610 6 6 H 0 0.926512 -0.124383 2.063730 7 7 H 0 -0.939145 0.080958 2.037897 8 8 H 0 1.394806 -0.079101 -1.759738 9 9 H 0 2.260217 0.123207 -0.106043 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004649 0.000612 0.001935 2 6 0 0.003189 -0.001151 1.491605 3 6 0 1.332928 0.002055 -0.672355 4 1 0 -0.591078 -0.867416 -0.368779 5 1 0 -0.595361 0.868673 -0.361610 6 1 0 0.926512 -0.124383 2.063730 7 1 0 -0.939145 0.080958 2.037897 8 1 0 1.394806 -0.079101 -1.759738 9 1 0 2.260217 0.123207 -0.106043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489672 0.000000 3 C 1.489629 2.539871 0.000000 4 H 1.116151 2.136492 2.133059 0.000000 5 H 1.116112 2.132900 2.136794 1.736109 0.000000 6 H 2.261958 1.093178 2.768994 2.961804 3.030599 7 H 2.245516 1.092323 3.537515 2.610106 2.548787 8 H 2.245525 3.537501 1.092161 2.549499 2.610326 9 H 2.261476 2.768054 1.093276 3.029893 2.962324 6 7 8 9 6 H 0.000000 7 H 1.877101 0.000000 8 H 3.852306 4.460379 0.000000 9 H 2.558903 3.851516 1.877385 0.000000 Interatomic angles: C2-C1-C3=116.9705 C2-C1-H4=109.3108 C3-C1-H4=109.0463 C2-H4-C3= 73.0081 C2-C1-H5=109.0333 C3-C1-H5=109.3396 C2-H5-C3= 73.0053 H4-C1-H5=102.1073 C2-H5-H4= 66.1144 C3-H4-H5= 66.1214 C1-C2-H6=121.5111 C3-C1-H6= 92.8228 C3-C2-H6= 90.2202 H4-C1-H6=118.5088 H4-C2-H6=130.1618 H4-C3-H6= 73.0444 H5-C1-H6=123.9849 H5-C2-H6=137.5382 H5-C3-H6= 75.0705 H5-H4-H6= 75.3451 C1-C2-H7=120.0579 C3-C1-H7=141.7351 C3-C2-H7=151.3616 H4-C1-H7= 96.0063 H4-C2-H7=103.0621 C3-H4-H7= 95.9353 H5-C1-H7= 92.3813 H5-C2-H7= 99.3108 C3-H5-H7= 97.6595 H4-H5-H7= 72.252 C1-H7-H6= 65.847 H6-C2-H7=118.3839 C3-H6-H7= 97.3127 H4-H7-H6= 80.8164 H5-H7-H6= 84.992 C2-C1-H8=141.729 C1-C3-H8=120.0744 C2-C3-H8=151.3825 H4-C1-H8= 92.4213 C2-H4-H8= 97.6455 H4-C3-H8= 99.3527 H5-C1-H8= 96.0203 C2-H5-H8= 95.9323 H5-C3-H8=103.0649 H5-H4-H8= 72.2403 H6-C1-H8=117.441 H6-C3-H8=171.3841 H6-H4-H8= 88.361 H7-C1-H8=166.6018 H7-H4-H8=119.6423 H7-H5-H8=119.661 C2-C1-H9= 92.7965 C1-C3-H9=121.4623 C2-C3-H9= 90.1643 H4-C1-H9=123.9618 H4-C2-H9= 75.0742 H4-C3-H9=137.4339 H5-C1-H9=118.5856 H5-C2-H9= 73.0826 H5-C3-H9=130.176 H4-H5-H9= 75.3053 H6-C1-H9= 68.9017 C2-H6-H9= 89.1714 C3-H9-H6= 89.2226 H4-H6-H9= 66.1045 H5-H9-H6= 66.1139 H7-C1-H9=117.4229 H7-C2-H9=171.3788 H7-H5-H9= 88.3398 H7-H6-H9=119.7206 C1-H8-H9= 65.8265 C2-H9-H8= 97.3366 H8-C3-H9=118.4186 H4-H8-H9= 84.9402 H5-H8-H9= 80.8237 H6-H9-H8=119.7501 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.2868733 9.4376156 7.9432233 Leave Link 202 at Fri Mar 20 15:56:30 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 69.0588299893 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 15:56:31 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 15:56:32 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 15:56:33 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= 0.9849 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= -117.832704197693 Leave Link 401 at Fri Mar 20 15:56:35 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= -117.802911214279 DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802911214279 IErMin= 1 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 3.68D-04 BMatP= 3.68D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-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=3.08D-04 MaxDP=6.63D-03 OVMax= 7.82D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803147580177 Delta-E= -0.000236365898 Rises=F Damp=F DIIS: error= 1.70D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803147580177 IErMin= 2 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 3.68D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: -0.128D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.128D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.06D-05 MaxDP=1.06D-03 DE=-2.36D-04 OVMax= 1.99D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803160946320 Delta-E= -0.000013366143 Rises=F Damp=F DIIS: error= 5.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803160946320 IErMin= 3 ErrMin= 5.66D-05 ErrMax= 5.66D-05 EMaxC= 1.00D-01 BMatC= 7.37D-07 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-01-0.275D+00 0.126D+01 Coeff: 0.120D-01-0.275D+00 0.126D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=3.92D-04 DE=-1.34D-05 OVMax= 5.56D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803161681249 Delta-E= -0.000000734929 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803161681249 IErMin= 4 ErrMin= 3.26D-05 ErrMax= 3.26D-05 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 7.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-01-0.181D+00 0.582D+00 0.587D+00 Coeff: 0.117D-01-0.181D+00 0.582D+00 0.587D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=9.06D-05 DE=-7.35D-07 OVMax= 9.80D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803188921471 Delta-E= -0.000027240223 Rises=F Damp=F DIIS: error= 7.45D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803188921471 IErMin= 1 ErrMin= 7.45D-06 ErrMax= 7.45D-06 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 2.14D-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=4.12D-06 MaxDP=9.06D-05 DE=-2.72D-05 OVMax= 4.94D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803188926671 Delta-E= -0.000000005200 Rises=F Damp=F DIIS: error= 5.55D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803188926671 IErMin= 2 ErrMin= 5.55D-06 ErrMax= 5.55D-06 EMaxC= 1.00D-01 BMatC= 8.52D-09 BMatP= 2.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D+00 0.651D+00 Coeff: 0.349D+00 0.651D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.93D-07 MaxDP=2.12D-05 DE=-5.20D-09 OVMax= 1.86D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803188928764 Delta-E= -0.000000002093 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803188928764 IErMin= 3 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 8.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-01 0.254D+00 0.783D+00 Coeff: -0.365D-01 0.254D+00 0.783D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=6.30D-06 DE=-2.09D-09 OVMax= 6.86D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803188929119 Delta-E= -0.000000000355 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803188929119 IErMin= 4 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 8.80D-12 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.664D-02 0.404D-02 0.452D-01 0.957D+00 Coeff: -0.664D-02 0.404D-02 0.452D-01 0.957D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.32D-08 MaxDP=7.01D-07 DE=-3.55D-10 OVMax= 1.32D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803188929124 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.92D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803188929124 IErMin= 5 ErrMin= 7.92D-08 ErrMax= 7.92D-08 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 8.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02-0.362D-01-0.983D-01 0.348D+00 0.783D+00 Coeff: 0.274D-02-0.362D-01-0.983D-01 0.348D+00 0.783D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=3.11D-07 DE=-4.29D-12 OVMax= 4.80D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803188929125 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.91D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803188929125 IErMin= 6 ErrMin= 2.91D-08 ErrMax= 2.91D-08 EMaxC= 1.00D-01 BMatC= 5.31D-13 BMatP= 3.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-02-0.166D-01-0.502D-01 0.196D-01 0.344D+00 0.700D+00 Coeff: 0.217D-02-0.166D-01-0.502D-01 0.196D-01 0.344D+00 0.700D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.27D-09 MaxDP=1.15D-07 DE=-1.22D-12 OVMax= 1.61D-07 SCF Done: E(UB+HF-LYP) = -117.803188929 A.U. after 10 cycles Convg = 0.6268D-08 -V/T = 2.0085 S**2 = 0.9848 KE= 1.168053328880D+02 PE=-4.102468935805D+02 EE= 1.065795417741D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0525 Leave Link 502 at Fri Mar 20 15:56:51 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 15:56:53 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 15:56:54 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 15:56:55 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 15:58:00 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. 10 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.01D-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 32.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 15:58:57 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 15:58:58 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 15:58:59 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 15:59:52 2009, MaxMem= 157286400 cpu: 51.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.31314599D-01-2.67148705D-04-8.07121499D-02 Polarizability= 3.61789350D+01-2.54669807D-01 2.19961816D+01 -2.65806987D+00 3.99357719D-01 3.88698794D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029525 -0.000004382 -0.000003608 2 6 -0.000009346 -0.000027942 0.000357498 3 6 0.000352487 0.000048008 0.000044599 4 1 0.000010470 -0.000005275 -0.000007732 5 1 0.000008952 0.000005877 -0.000003537 6 1 -0.000264774 -0.000069821 -0.000213437 7 1 0.000235093 0.000050253 -0.000111663 8 1 0.000025807 -0.000056975 0.000161636 9 1 -0.000329163 0.000060256 -0.000223756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357498 RMS 0.000154119 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000030( 1) -0.000004( 10) -0.000004( 19) 2 C -0.000009( 2) -0.000028( 11) 0.000357( 20) 3 C 0.000352( 3) 0.000048( 12) 0.000045( 21) 4 H 0.000010( 4) -0.000005( 13) -0.000008( 22) 5 H 0.000009( 5) 0.000006( 14) -0.000004( 23) 6 H -0.000265( 6) -0.000070( 15) -0.000213( 24) 7 H 0.000235( 7) 0.000050( 16) -0.000112( 25) 8 H 0.000026( 8) -0.000057( 17) 0.000162( 26) 9 H -0.000329( 9) 0.000060( 18) -0.000224( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000357498 RMS 0.000154119 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.479968D+00 2 -0.203832D-03 0.422025D+00 3 -0.751122D-02 0.160839D-04 0.487552D+00 4 -0.775277D-01 0.371424D-02 -0.109408D-02 0.622615D+00 5 0.548697D-02 -0.388197D-01 0.833906D-03 -0.634622D-01 0.514604D-01 6 0.696385D-02 0.178882D-02 -0.237454D+00 0.120105D-02 -0.734853D-02 7 -0.202410D+00 -0.321153D-02 0.701912D-01 -0.424316D-02 -0.679875D-03 8 -0.310925D-02 -0.388417D-01 -0.442965D-02 0.156916D-02 0.177207D-02 9 0.622278D-01 -0.241991D-02 -0.112522D+00 0.338980D-01 -0.141201D-02 10 -0.991464D-01 -0.101218D+00 -0.358355D-01 0.261469D-03 -0.382302D-03 11 -0.980917D-01 -0.176172D+00 -0.586508D-01 0.174196D-02 0.321697D-02 12 -0.386113D-01 -0.637941D-01 -0.622666D-01 -0.159448D-01 -0.186791D-01 13 -0.998327D-01 0.102622D+00 -0.382173D-01 -0.163727D-04 0.106553D-02 14 0.966421D-01 -0.176258D+00 0.611248D-01 -0.111013D-02 0.233612D-02 15 -0.355620D-01 0.615840D-01 -0.616352D-01 -0.180739D-01 0.195827D-01 16 0.334597D-02 0.364204D-03 0.466682D-02 -0.263264D+00 0.329696D-01 17 -0.110383D-02 0.564340D-02 -0.707079D-03 0.345345D-01 -0.103341D-01 18 -0.210526D-01 0.357583D-02 -0.752511D-02 -0.126411D+00 0.173366D-01 19 0.360358D-02 -0.493355D-03 -0.526460D-02 -0.273944D+00 0.245013D-01 20 -0.238495D-03 -0.161653D-02 0.664005D-03 0.236033D-01 -0.100773D-01 21 0.265687D-01 -0.167016D-02 -0.677623D-02 0.122588D+00 -0.101932D-01 22 0.396664D-02 0.168775D-02 0.264125D-01 -0.545821D-02 0.329731D-03 23 -0.474692D-03 -0.160528D-02 0.500532D-03 -0.167094D-03 0.902238D-03 24 -0.544830D-02 -0.314391D-03 -0.708592D-02 0.283512D-02 -0.188319D-03 25 -0.119672D-01 -0.326122D-02 -0.133477D-01 0.157761D-02 0.171160D-03 26 0.109276D-02 0.564497D-02 0.648203D-03 -0.423760D-03 -0.456722D-03 27 0.124251D-01 0.123384D-02 0.771288D-02 0.100195D-02 0.679905D-04 6 7 8 9 10 6 0.547191D+00 7 0.383916D-02 0.562978D+00 8 -0.416274D-04 0.344700D-01 0.512035D-01 9 -0.233692D-01 0.312313D-01 0.526218D-01 0.606818D+00 10 -0.374614D-02 -0.222719D-01 -0.179263D-01 -0.680814D-02 0.116166D+00 11 -0.291871D-02 -0.356867D-03 0.235067D-02 0.140530D-02 0.107327D+00 12 -0.186353D-01 0.834939D-02 0.790355D-02 0.492886D-02 0.421405D-01 13 -0.294000D-02 -0.226997D-01 0.168226D-01 -0.435185D-02 0.713118D-02 14 0.939935D-03 0.183149D-02 0.321353D-02 -0.286659D-02 0.117371D-01 15 -0.173302D-01 0.791041D-02 -0.811890D-02 0.434813D-02 0.288863D-02 16 -0.128450D+00 0.144293D-02 -0.152063D-03 0.102024D-02 -0.334612D-04 17 0.181031D-01 0.435668D-03 -0.442537D-03 0.240459D-03 -0.675785D-04 18 -0.129496D+00 -0.237704D-02 -0.116304D-03 0.227507D-02 -0.682820D-03 19 0.125523D+00 0.485798D-03 0.205266D-04 -0.173545D-03 0.253220D-03 20 -0.101490D-01 0.156724D-03 0.902972D-03 0.106032D-03 0.219651D-03 21 -0.123591D+00 -0.294087D-02 -0.377617D-03 -0.540493D-02 -0.299348D-03 22 0.693001D-04 -0.541410D-01 -0.192426D-02 0.113287D-01 0.903385D-03 23 -0.997331D-04 -0.157223D-02 -0.994828D-02 -0.253578D-01 0.905717D-03 24 0.539740D-03 0.143042D-01 -0.261543D-01 -0.343579D+00 0.215110D-03 25 -0.246021D-02 -0.259141D+00 -0.297705D-01 -0.128373D+00 -0.326385D-02 26 -0.274309D-03 -0.310734D-01 -0.102102D-01 -0.223173D-01 -0.595221D-03 27 0.214612D-02 -0.130508D+00 -0.212870D-01 -0.133495D+00 0.212771D-02 11 12 13 14 15 11 0.198913D+00 12 0.666682D-01 0.740853D-01 13 -0.117118D-01 0.275438D-02 0.116691D+00 14 -0.267136D-01 0.718434D-02 -0.107953D+00 0.199009D+00 15 -0.723363D-02 0.427402D-02 0.418977D-01 -0.657154D-01 0.735974D-01 16 0.549589D-03 0.266374D-03 0.189471D-03 -0.100815D-02 0.381040D-03 17 -0.164657D-02 -0.360356D-03 0.238179D-03 -0.121943D-02 0.543508D-03 18 0.346944D-03 -0.282777D-02 -0.742121D-03 -0.530983D-03 -0.396923D-02 19 0.489549D-04 0.490726D-03 0.448138D-03 -0.243968D-04 0.448702D-03 20 0.596309D-03 0.720375D-03 -0.698562D-03 0.680066D-03 -0.665584D-03 21 -0.514143D-03 0.502229D-03 -0.232767D-03 0.483194D-03 0.934030D-03 22 -0.435708D-03 -0.452154D-03 0.517999D-03 0.446313D-03 -0.428092D-03 23 0.673741D-03 0.325096D-03 -0.740808D-03 0.592229D-03 0.126661D-03 24 0.243675D-03 0.451603D-03 0.360193D-03 -0.280175D-03 0.221168D-03 25 0.928375D-03 0.100700D-02 -0.242865D-02 -0.560932D-03 0.537383D-03 26 -0.121830D-02 0.320574D-04 0.356168D-03 -0.163954D-02 -0.103400D-03 27 0.653229D-03 -0.512262D-03 0.147175D-02 -0.339201D-03 -0.440120D-03 16 17 18 19 20 16 0.270756D+00 17 -0.348468D-01 0.619851D-02 18 0.136523D+00 -0.191717D-01 0.132529D+00 19 -0.128273D-01 0.107020D-02 0.131264D-01 0.281306D+00 20 0.217948D-02 0.200731D-02 -0.160650D-02 -0.252053D-01 0.674706D-02 21 -0.137503D-01 0.128174D-02 0.870687D-02 -0.133886D+00 0.108645D-01 22 0.150068D-03 -0.781201D-04 0.319604D-03 0.268834D-03 -0.722802D-04 23 -0.632206D-04 -0.302607D-03 -0.320502D-04 0.120749D-04 0.106374D-02 24 0.116866D-04 -0.414437D-04 0.303079D-03 -0.147293D-03 0.253044D-04 25 0.240877D-03 -0.182257D-03 0.129679D-02 0.405479D-03 0.554829D-04 26 0.728968D-05 0.960339D-04 0.198138D-03 0.699711D-04 -0.303614D-03 27 -0.668933D-03 0.111705D-03 0.454846D-05 -0.117174D-03 0.408599D-04 21 22 23 24 25 21 0.126129D+00 22 0.176403D-02 0.497218D-01 23 0.749715D-04 0.165288D-02 0.661791D-02 24 -0.549329D-03 -0.167215D-01 0.270787D-01 0.357872D+00 25 0.188777D-03 0.407050D-02 0.447373D-03 0.459077D-02 0.270506D+00 26 0.507401D-04 -0.160631D-02 0.200631D-02 -0.368981D-03 0.321725D-01 27 0.490538D-04 -0.222923D-01 -0.261631D-02 -0.817426D-02 0.136560D+00 26 27 26 0.608104D-02 27 0.221349D-01 0.132709D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.479968D+00 2 -0.775277D-01 0.622615D+00 3 -0.202410D+00 -0.424316D-02 0.562978D+00 4 -0.991464D-01 0.261469D-03 -0.222719D-01 0.116166D+00 5 -0.998327D-01 -0.163727D-04 -0.226997D-01 0.713118D-02 0.116691D+00 6 0.334597D-02 -0.263264D+00 0.144293D-02 -0.334612D-04 0.189471D-03 7 0.360358D-02 -0.273944D+00 0.485798D-03 0.253220D-03 0.448138D-03 8 0.396664D-02 -0.545821D-02 -0.541410D-01 0.903385D-03 0.517999D-03 9 -0.119672D-01 0.157761D-02 -0.259141D+00 -0.326385D-02 -0.242865D-02 10 -0.203832D-03 0.371424D-02 -0.321153D-02 -0.101218D+00 0.102622D+00 11 0.548697D-02 -0.634622D-01 -0.679875D-03 -0.382302D-03 0.106553D-02 12 -0.310925D-02 0.156916D-02 0.344700D-01 -0.179263D-01 0.168226D-01 13 -0.980917D-01 0.174196D-02 -0.356867D-03 0.107327D+00 -0.117118D-01 14 0.966421D-01 -0.111013D-02 0.183149D-02 0.117371D-01 -0.107953D+00 15 -0.110383D-02 0.345345D-01 0.435668D-03 -0.675785D-04 0.238179D-03 16 -0.238495D-03 0.236033D-01 0.156724D-03 0.219651D-03 -0.698562D-03 17 -0.474692D-03 -0.167094D-03 -0.157223D-02 0.905717D-03 -0.740808D-03 18 0.109276D-02 -0.423760D-03 -0.310734D-01 -0.595221D-03 0.356168D-03 19 -0.751122D-02 -0.109408D-02 0.701912D-01 -0.358355D-01 -0.382173D-01 20 0.696385D-02 0.120105D-02 0.383916D-02 -0.374614D-02 -0.294000D-02 21 0.622278D-01 0.338980D-01 0.312313D-01 -0.680814D-02 -0.435185D-02 22 -0.386113D-01 -0.159448D-01 0.834939D-02 0.421405D-01 0.275438D-02 23 -0.355620D-01 -0.180739D-01 0.791041D-02 0.288863D-02 0.418977D-01 24 -0.210526D-01 -0.126411D+00 -0.237704D-02 -0.682820D-03 -0.742121D-03 25 0.265687D-01 0.122588D+00 -0.294087D-02 -0.299348D-03 -0.232767D-03 26 -0.544830D-02 0.283512D-02 0.143042D-01 0.215110D-03 0.360193D-03 27 0.124251D-01 0.100195D-02 -0.130508D+00 0.212771D-02 0.147175D-02 6 7 8 9 10 6 0.270756D+00 7 -0.128273D-01 0.281306D+00 8 0.150068D-03 0.268834D-03 0.497218D-01 9 0.240877D-03 0.405479D-03 0.407050D-02 0.270506D+00 10 0.364204D-03 -0.493355D-03 0.168775D-02 -0.326122D-02 0.422025D+00 11 0.329696D-01 0.245013D-01 0.329731D-03 0.171160D-03 -0.388197D-01 12 -0.152063D-03 0.205266D-04 -0.192426D-02 -0.297705D-01 -0.388417D-01 13 0.549589D-03 0.489549D-04 -0.435708D-03 0.928375D-03 -0.176172D+00 14 -0.100815D-02 -0.243968D-04 0.446313D-03 -0.560932D-03 -0.176258D+00 15 -0.348468D-01 0.107020D-02 -0.781201D-04 -0.182257D-03 0.564340D-02 16 0.217948D-02 -0.252053D-01 -0.722802D-04 0.554829D-04 -0.161653D-02 17 -0.632206D-04 0.120749D-04 0.165288D-02 0.447373D-03 -0.160528D-02 18 0.728968D-05 0.699711D-04 -0.160631D-02 0.321725D-01 0.564497D-02 19 0.466682D-02 -0.526460D-02 0.264125D-01 -0.133477D-01 0.160839D-04 20 -0.128450D+00 0.125523D+00 0.693001D-04 -0.246021D-02 0.178882D-02 21 0.102024D-02 -0.173545D-03 0.113287D-01 -0.128373D+00 -0.241991D-02 22 0.266374D-03 0.490726D-03 -0.452154D-03 0.100700D-02 -0.637941D-01 23 0.381040D-03 0.448702D-03 -0.428092D-03 0.537383D-03 0.615840D-01 24 0.136523D+00 0.131264D-01 0.319604D-03 0.129679D-02 0.357583D-02 25 -0.137503D-01 -0.133886D+00 0.176403D-02 0.188777D-03 -0.167016D-02 26 0.116866D-04 -0.147293D-03 -0.167215D-01 0.459077D-02 -0.314391D-03 27 -0.668933D-03 -0.117174D-03 -0.222923D-01 0.136560D+00 0.123384D-02 11 12 13 14 15 11 0.514604D-01 12 0.177207D-02 0.512035D-01 13 0.321697D-02 0.235067D-02 0.198913D+00 14 0.233612D-02 0.321353D-02 -0.267136D-01 0.199009D+00 15 -0.103341D-01 -0.442537D-03 -0.164657D-02 -0.121943D-02 0.619851D-02 16 -0.100773D-01 0.902972D-03 0.596309D-03 0.680066D-03 0.200731D-02 17 0.902238D-03 -0.994828D-02 0.673741D-03 0.592229D-03 -0.302607D-03 18 -0.456722D-03 -0.102102D-01 -0.121830D-02 -0.163954D-02 0.960339D-04 19 0.833906D-03 -0.442965D-02 -0.586508D-01 0.611248D-01 -0.707079D-03 20 -0.734853D-02 -0.416274D-04 -0.291871D-02 0.939935D-03 0.181031D-01 21 -0.141201D-02 0.526218D-01 0.140530D-02 -0.286659D-02 0.240459D-03 22 -0.186791D-01 0.790355D-02 0.666682D-01 0.718434D-02 -0.360356D-03 23 0.195827D-01 -0.811890D-02 -0.723363D-02 -0.657154D-01 0.543508D-03 24 0.173366D-01 -0.116304D-03 0.346944D-03 -0.530983D-03 -0.191717D-01 25 -0.101932D-01 -0.377617D-03 -0.514143D-03 0.483194D-03 0.128174D-02 26 -0.188319D-03 -0.261543D-01 0.243675D-03 -0.280175D-03 -0.414437D-04 27 0.679905D-04 -0.212870D-01 0.653229D-03 -0.339201D-03 0.111705D-03 16 17 18 19 20 16 0.674706D-02 17 0.106374D-02 0.661791D-02 18 -0.303614D-03 0.200631D-02 0.608104D-02 19 0.664005D-03 0.500532D-03 0.648203D-03 0.487552D+00 20 -0.101490D-01 -0.997331D-04 -0.274309D-03 -0.237454D+00 0.547191D+00 21 0.106032D-03 -0.253578D-01 -0.223173D-01 -0.112522D+00 -0.233692D-01 22 0.720375D-03 0.325096D-03 0.320574D-04 -0.622666D-01 -0.186353D-01 23 -0.665584D-03 0.126661D-03 -0.103400D-03 -0.616352D-01 -0.173302D-01 24 -0.160650D-02 -0.320502D-04 0.198138D-03 -0.752511D-02 -0.129496D+00 25 0.108645D-01 0.749715D-04 0.507401D-04 -0.677623D-02 -0.123591D+00 26 0.253044D-04 0.270787D-01 -0.368981D-03 -0.708592D-02 0.539740D-03 27 0.408599D-04 -0.261631D-02 0.221349D-01 0.771288D-02 0.214612D-02 21 22 23 24 25 21 0.606818D+00 22 0.492886D-02 0.740853D-01 23 0.434813D-02 0.427402D-02 0.735974D-01 24 0.227507D-02 -0.282777D-02 -0.396923D-02 0.132529D+00 25 -0.540493D-02 0.502229D-03 0.934030D-03 0.870687D-02 0.126129D+00 26 -0.343579D+00 0.451603D-03 0.221168D-03 0.303079D-03 -0.549329D-03 27 -0.133495D+00 -0.512262D-03 -0.440120D-03 0.454846D-05 0.490538D-04 26 27 26 0.357872D+00 27 -0.817426D-02 0.132709D+00 Leave Link 716 at Fri Mar 20 15:59:53 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 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 0.47997 Y1 -0.00020 0.42202 Z1 -0.00751 0.00002 0.48755 X2 -0.07753 0.00371 -0.00109 0.62262 Y2 0.00549 -0.03882 0.00083 -0.06346 0.05146 Z2 0.00696 0.00179 -0.23745 0.00120 -0.00735 X3 -0.20241 -0.00321 0.07019 -0.00424 -0.00068 Y3 -0.00311 -0.03884 -0.00443 0.00157 0.00177 Z3 0.06223 -0.00242 -0.11252 0.03390 -0.00141 X4 -0.09915 -0.10122 -0.03584 0.00026 -0.00038 Y4 -0.09809 -0.17617 -0.05865 0.00174 0.00322 Z4 -0.03861 -0.06379 -0.06227 -0.01594 -0.01868 X5 -0.09983 0.10262 -0.03822 -0.00002 0.00107 Y5 0.09664 -0.17626 0.06112 -0.00111 0.00234 Z5 -0.03556 0.06158 -0.06164 -0.01807 0.01958 X6 0.00335 0.00036 0.00467 -0.26326 0.03297 Y6 -0.00110 0.00564 -0.00071 0.03453 -0.01033 Z6 -0.02105 0.00358 -0.00753 -0.12641 0.01734 X7 0.00360 -0.00049 -0.00526 -0.27394 0.02450 Y7 -0.00024 -0.00162 0.00066 0.02360 -0.01008 Z7 0.02657 -0.00167 -0.00678 0.12259 -0.01019 X8 0.00397 0.00169 0.02641 -0.00546 0.00033 Y8 -0.00047 -0.00161 0.00050 -0.00017 0.00090 Z8 -0.00545 -0.00031 -0.00709 0.00284 -0.00019 X9 -0.01197 -0.00326 -0.01335 0.00158 0.00017 Y9 0.00109 0.00564 0.00065 -0.00042 -0.00046 Z9 0.01243 0.00123 0.00771 0.00100 0.00007 Z2 X3 Y3 Z3 X4 Z2 0.54719 X3 0.00384 0.56298 Y3 -0.00004 0.03447 0.05120 Z3 -0.02337 0.03123 0.05262 0.60682 X4 -0.00375 -0.02227 -0.01793 -0.00681 0.11617 Y4 -0.00292 -0.00036 0.00235 0.00141 0.10733 Z4 -0.01864 0.00835 0.00790 0.00493 0.04214 X5 -0.00294 -0.02270 0.01682 -0.00435 0.00713 Y5 0.00094 0.00183 0.00321 -0.00287 0.01174 Z5 -0.01733 0.00791 -0.00812 0.00435 0.00289 X6 -0.12845 0.00144 -0.00015 0.00102 -0.00003 Y6 0.01810 0.00044 -0.00044 0.00024 -0.00007 Z6 -0.12950 -0.00238 -0.00012 0.00228 -0.00068 X7 0.12552 0.00049 0.00002 -0.00017 0.00025 Y7 -0.01015 0.00016 0.00090 0.00011 0.00022 Z7 -0.12359 -0.00294 -0.00038 -0.00540 -0.00030 X8 0.00007 -0.05414 -0.00192 0.01133 0.00090 Y8 -0.00010 -0.00157 -0.00995 -0.02536 0.00091 Z8 0.00054 0.01430 -0.02615 -0.34358 0.00022 X9 -0.00246 -0.25914 -0.02977 -0.12837 -0.00326 Y9 -0.00027 -0.03107 -0.01021 -0.02232 -0.00060 Z9 0.00215 -0.13051 -0.02129 -0.13350 0.00213 Y4 Z4 X5 Y5 Z5 Y4 0.19891 Z4 0.06667 0.07409 X5 -0.01171 0.00275 0.11669 Y5 -0.02671 0.00718 -0.10795 0.19901 Z5 -0.00723 0.00427 0.04190 -0.06572 0.07360 X6 0.00055 0.00027 0.00019 -0.00101 0.00038 Y6 -0.00165 -0.00036 0.00024 -0.00122 0.00054 Z6 0.00035 -0.00283 -0.00074 -0.00053 -0.00397 X7 0.00005 0.00049 0.00045 -0.00002 0.00045 Y7 0.00060 0.00072 -0.00070 0.00068 -0.00067 Z7 -0.00051 0.00050 -0.00023 0.00048 0.00093 X8 -0.00044 -0.00045 0.00052 0.00045 -0.00043 Y8 0.00067 0.00033 -0.00074 0.00059 0.00013 Z8 0.00024 0.00045 0.00036 -0.00028 0.00022 X9 0.00093 0.00101 -0.00243 -0.00056 0.00054 Y9 -0.00122 0.00003 0.00036 -0.00164 -0.00010 Z9 0.00065 -0.00051 0.00147 -0.00034 -0.00044 X6 Y6 Z6 X7 Y7 X6 0.27076 Y6 -0.03485 0.00620 Z6 0.13652 -0.01917 0.13253 X7 -0.01283 0.00107 0.01313 0.28131 Y7 0.00218 0.00201 -0.00161 -0.02521 0.00675 Z7 -0.01375 0.00128 0.00871 -0.13389 0.01086 X8 0.00015 -0.00008 0.00032 0.00027 -0.00007 Y8 -0.00006 -0.00030 -0.00003 0.00001 0.00106 Z8 0.00001 -0.00004 0.00030 -0.00015 0.00003 X9 0.00024 -0.00018 0.00130 0.00041 0.00006 Y9 0.00001 0.00010 0.00020 0.00007 -0.00030 Z9 -0.00067 0.00011 0.00000 -0.00012 0.00004 Z7 X8 Y8 Z8 X9 Z7 0.12613 X8 0.00176 0.04972 Y8 0.00007 0.00165 0.00662 Z8 -0.00055 -0.01672 0.02708 0.35787 X9 0.00019 0.00407 0.00045 0.00459 0.27051 Y9 0.00005 -0.00161 0.00201 -0.00037 0.03217 Z9 0.00005 -0.02229 -0.00262 -0.00817 0.13656 Y9 Z9 Y9 0.00608 Z9 0.02213 0.13271 ANGLE THETA= 104.98940 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 58 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00879 -0.00001 0.00000 -0.00018 -0.00018 0.00861 Y1 0.00116 0.00000 0.00000 -0.00001 -0.00001 0.00114 Z1 0.00366 0.00000 0.00000 -0.00003 -0.00003 0.00363 X2 0.00603 0.00000 0.00000 0.00005 0.00005 0.00607 Y2 -0.00218 0.00000 0.00000 -0.00001 -0.00001 -0.00218 Z2 2.81873 0.00011 0.00000 0.00013 0.00013 2.81885 X3 2.51887 0.00010 0.00000 0.00005 0.00005 2.51892 Y3 0.00388 0.00001 0.00000 0.00002 0.00002 0.00390 Z3 -1.27057 0.00001 0.00000 0.00003 0.00003 -1.27054 X4 -1.11698 0.00001 0.00000 0.00002 0.00002 -1.11696 Y4 -1.63918 -0.00001 0.00000 -0.00008 -0.00008 -1.63926 Z4 -0.69689 0.00000 0.00000 -0.00015 -0.00015 -0.69704 X5 -1.12507 0.00001 0.00000 0.00003 0.00003 -1.12504 Y5 1.64155 0.00001 0.00000 0.00004 0.00004 1.64159 Z5 -0.68334 -0.00001 0.00000 -0.00022 -0.00022 -0.68356 X6 1.75085 -0.00025 0.00000 0.00013 0.00013 1.75099 Y6 -0.23505 0.00003 0.00000 0.00026 0.00026 -0.23479 Z6 3.89989 -0.00021 0.00000 -0.00168 -0.00168 3.89820 X7 -1.77473 0.00023 0.00000 0.00116 0.00116 -1.77357 Y7 0.15299 -0.00001 0.00000 0.00004 0.00004 0.15303 Z7 3.85107 -0.00011 0.00000 0.00057 0.00057 3.85164 X8 2.63580 0.00002 0.00000 0.00044 0.00044 2.63624 Y8 -0.14948 0.00000 0.00000 -0.00016 -0.00016 -0.14964 Z8 -3.32542 0.00016 0.00000 0.00049 0.00049 -3.32493 X9 4.27119 -0.00032 0.00000 -0.00085 -0.00085 4.27034 Y9 0.23283 -0.00003 0.00000 -0.00013 -0.00013 0.23269 Z9 -0.20039 -0.00022 0.00000 -0.00054 -0.00054 -0.20093 Item Value Threshold Pt 4 Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.001680 0.001800 YES RMS Displacement 0.000479 0.001200 YES Predicted change in energy=-5.346615D-07 Optimization completed. -- Optimized point # 4 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0046 -DE/DX = 0.0 ! ! Y1 0.0006 -DE/DX = 0.0 ! ! Z1 0.0019 -DE/DX = 0.0 ! ! X2 0.0032 -DE/DX = 0.0 ! ! Y2 -0.0012 -DE/DX = 0.0 ! ! Z2 1.4917 -DE/DX = 0.0004 ! ! X3 1.333 -DE/DX = 0.0004 ! ! Y3 0.0021 -DE/DX = 0.0 ! ! Z3 -0.6723 -DE/DX = 0.0 ! ! X4 -0.5911 -DE/DX = 0.0 ! ! Y4 -0.8675 -DE/DX = 0.0 ! ! Z4 -0.3689 -DE/DX = 0.0 ! ! X5 -0.5953 -DE/DX = 0.0 ! ! Y5 0.8687 -DE/DX = 0.0 ! ! Z5 -0.3617 -DE/DX = 0.0 ! ! X6 0.9266 -DE/DX = -0.0003 ! ! Y6 -0.1242 -DE/DX = -0.0001 ! ! Z6 2.0628 -DE/DX = -0.0002 ! ! X7 -0.9385 -DE/DX = 0.0002 ! ! Y7 0.081 -DE/DX = 0.0001 ! ! Z7 2.0382 -DE/DX = -0.0001 ! ! X8 1.395 -DE/DX = 0.0 ! ! Y8 -0.0792 -DE/DX = -0.0001 ! ! Z8 -1.7595 -DE/DX = 0.0002 ! ! X9 2.2598 -DE/DX = -0.0003 ! ! Y9 0.1231 -DE/DX = 0.0001 ! ! Z9 -0.1063 -DE/DX = -0.0002 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 1.91125 NET REACTION COORDINATE UP TO THIS POINT = 0.39969 # OF POINTS ALONG THE PATH = 4 # 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 15:59:55 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 0.004256 0.000569 0.001883 2 2 C 0 0.003172 -0.001354 1.494226 3 3 C 0 1.335436 0.002412 -0.672016 4 4 H 0 -0.590191 -0.867936 -0.369574 5 5 H 0 -0.594588 0.869201 -0.362133 6 6 H 0 0.904718 -0.129891 2.044271 7 7 H 0 -0.918445 0.085168 2.029250 8 8 H 0 1.397411 -0.083991 -1.745831 9 9 H 0 2.232053 0.128058 -0.125153 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004256 0.000569 0.001883 2 6 0 0.003172 -0.001354 1.494226 3 6 0 1.335436 0.002412 -0.672016 4 1 0 -0.590191 -0.867936 -0.369574 5 1 0 -0.594588 0.869201 -0.362133 6 1 0 0.904718 -0.129891 2.044271 7 1 0 -0.918445 0.085168 2.029250 8 1 0 1.397411 -0.083991 -1.745831 9 1 0 2.232053 0.128058 -0.125153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492345 0.000000 3 C 1.492040 2.543137 0.000000 4 H 1.116087 2.139345 2.134717 0.000000 5 H 1.116084 2.135709 2.138304 1.737159 0.000000 6 H 2.235889 1.063887 2.753404 2.933618 3.006141 7 H 2.229070 1.069165 3.519043 2.602022 2.537382 8 H 2.236635 3.528272 1.079067 2.541499 2.606004 9 H 2.235055 2.758087 1.057718 3.002800 2.931783 6 7 8 9 6 H 0.000000 7 H 1.835864 0.000000 8 H 3.822267 4.432047 0.000000 9 H 2.556317 3.816927 1.835263 0.000000 Interatomic angles: C2-C1-C3=116.8921 C2-C1-H4=109.3557 C3-C1-H4=109.0161 C2-H4-C3= 73.0275 C2-C1-H5=109.0727 C3-C1-H5=109.2953 C2-H5-C3= 73.0285 H4-C1-H5=102.199 C2-H5-H4= 66.134 C3-H4-H5= 66.1204 C1-C2-H6=121.1014 C3-C1-H6= 93.0573 C3-C2-H6= 89.8076 H4-C1-H6=118.2367 H4-C2-H6=129.5327 H4-C3-H6= 72.5143 H5-C1-H6=124.0163 H5-C2-H6=137.3762 H5-C3-H6= 74.6519 H5-H4-H6= 75.2967 C1-C2-H7=120.0618 C3-C1-H7=141.2659 C3-C2-H7=151.3664 H4-C1-H7= 96.4172 H4-C2-H7=103.277 C3-H4-H7= 95.4553 H5-C1-H7= 92.5792 H5-C2-H7= 99.2481 C3-H5-H7= 97.2691 H4-H5-H7= 72.2641 C1-H7-H6= 65.9157 H6-C2-H7=118.7847 C3-H6-H7= 98.1433 H4-H7-H6= 80.7556 H5-H7-H6= 85.2479 C2-C1-H8=141.4263 C1-C3-H8=120.0402 C2-C3-H8=151.3569 H4-C1-H8= 92.4226 C2-H4-H8= 97.4644 H4-C3-H8= 99.2156 H5-C1-H8= 96.2448 C2-H5-H8= 95.6516 H5-C3-H8=103.2095 H5-H4-H8= 72.2926 H6-C1-H8=117.4335 H6-C3-H8=170.6998 H6-H4-H8= 88.2491 H6-H5-H8= 85.5399 H7-C1-H8=165.9221 H7-H4-H8=119.0059 H7-H5-H8=119.0096 C2-C1-H9= 93.3041 C1-C3-H9=121.5287 C2-C3-H9= 90.2208 H4-C1-H9=123.8043 H4-C2-H9= 74.4327 H4-C3-H9=137.718 H5-C1-H9=118.1567 H5-C2-H9= 72.3452 H5-C3-H9=129.9442 H4-H5-H9= 75.2331 H6-C1-H9= 69.7464 C2-H6-H9= 89.3726 C3-H9-H6= 89.2341 H4-H6-H9= 65.9012 H5-H9-H6= 66.0142 H7-C1-H9=117.5244 H7-C2-H9=170.6154 H7-H4-H9= 85.5282 H7-H5-H9= 88.21 H7-H6-H9=119.7939 C1-H9-H8= 65.8139 C2-H9-H8= 98.369 H8-C3-H9=118.3809 H4-H8-H9= 85.0151 H5-H8-H9= 80.589 H6-H9-H8=120.1077 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.7210550 9.4432831 7.9672870 Leave Link 202 at Fri Mar 20 15:59:56 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 69.3672981956 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 15:59:57 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 15:59:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 16:00:00 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= 0.9846 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= -117.837287958421 Leave Link 401 at Fri Mar 20 16:00:01 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= -117.800871386368 DIIS: error= 1.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.800871386368 IErMin= 1 ErrMin= 1.65D-03 ErrMax= 1.65D-03 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 1.21D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.65D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 GapD= 0.156 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.35D-04 MaxDP=7.02D-03 OVMax= 7.74D-03 Cycle 2 Pass 0 IDiag 1: E= -117.801250512237 Delta-E= -0.000379125869 Rises=F Damp=F DIIS: error= 6.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.801250512237 IErMin= 2 ErrMin= 6.72D-04 ErrMax= 6.72D-04 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 1.21D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.72D-03 Coeff-Com: 0.187D+00 0.813D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.186D+00 0.814D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=3.17D-03 DE=-3.79D-04 OVMax= 3.15D-03 Cycle 3 Pass 0 IDiag 1: E= -117.801276571205 Delta-E= -0.000026058968 Rises=F Damp=F DIIS: error= 4.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.801276571205 IErMin= 3 ErrMin= 4.12D-04 ErrMax= 4.12D-04 EMaxC= 1.00D-01 BMatC= 7.29D-05 BMatP= 1.56D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.12D-03 Coeff-Com: 0.185D-01 0.404D+00 0.577D+00 Coeff-En: 0.000D+00 0.275D+00 0.725D+00 Coeff: 0.184D-01 0.404D+00 0.578D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.13D-05 MaxDP=9.55D-04 DE=-2.61D-05 OVMax= 1.11D-03 Cycle 4 Pass 0 IDiag 1: E= -117.801295556653 Delta-E= -0.000018985448 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.801295556653 IErMin= 4 ErrMin= 5.29D-05 ErrMax= 5.29D-05 EMaxC= 1.00D-01 BMatC= 6.24D-07 BMatP= 7.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-02 0.516D-01 0.119D+00 0.834D+00 Coeff: -0.410D-02 0.516D-01 0.119D+00 0.834D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.99D-06 MaxDP=1.16D-04 DE=-1.90D-05 OVMax= 1.63D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.801323242701 Delta-E= -0.000027686048 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.801323242701 IErMin= 1 ErrMin= 2.35D-05 ErrMax= 2.35D-05 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 1.17D-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= 0.155 Goal= None Shift= 0.000 RMSDP=6.99D-06 MaxDP=1.16D-04 DE=-2.77D-05 OVMax= 9.10D-05 Cycle 6 Pass 1 IDiag 1: E= -117.801323246859 Delta-E= -0.000000004158 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.801323246859 IErMin= 1 ErrMin= 2.35D-05 ErrMax= 2.76D-05 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D+00 0.485D+00 Coeff: 0.515D+00 0.485D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=4.56D-05 DE=-4.16D-09 OVMax= 5.15D-05 Cycle 7 Pass 1 IDiag 1: E= -117.801323282047 Delta-E= -0.000000035187 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.801323282047 IErMin= 3 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-01 0.275D-01 0.102D+01 Coeff: -0.467D-01 0.275D-01 0.102D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.73D-07 MaxDP=7.10D-06 DE=-3.52D-08 OVMax= 1.17D-05 Cycle 8 Pass 1 IDiag 1: E= -117.801323282685 Delta-E= -0.000000000638 Rises=F Damp=F DIIS: error= 6.88D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.801323282685 IErMin= 4 ErrMin= 6.88D-07 ErrMax= 6.88D-07 EMaxC= 1.00D-01 BMatC= 2.14D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-01-0.228D-01 0.318D+00 0.752D+00 Coeff: -0.473D-01-0.228D-01 0.318D+00 0.752D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=3.27D-06 DE=-6.38D-10 OVMax= 3.75D-06 Cycle 9 Pass 1 IDiag 1: E= -117.801323282763 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.801323282763 IErMin= 5 ErrMin= 3.41D-07 ErrMax= 3.41D-07 EMaxC= 1.00D-01 BMatC= 3.75D-11 BMatP= 2.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01-0.138D-01-0.430D-01 0.278D+00 0.789D+00 Coeff: -0.108D-01-0.138D-01-0.430D-01 0.278D+00 0.789D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.28D-08 MaxDP=7.61D-07 DE=-7.77D-11 OVMax= 1.52D-06 Cycle 10 Pass 1 IDiag 1: E= -117.801323282776 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 9.02D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.801323282776 IErMin= 6 ErrMin= 9.02D-08 ErrMax= 9.02D-08 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 3.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02-0.124D-02-0.463D-01-0.266D-02 0.220D+00 0.828D+00 Coeff: 0.230D-02-0.124D-02-0.463D-01-0.266D-02 0.220D+00 0.828D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=1.98D-07 DE=-1.37D-11 OVMax= 3.56D-07 Cycle 11 Pass 1 IDiag 1: E= -117.801323282777 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.85D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.801323282777 IErMin= 7 ErrMin= 9.85D-09 ErrMax= 9.85D-09 EMaxC= 1.00D-01 BMatC= 3.93D-14 BMatP= 2.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-03 0.229D-03-0.533D-02-0.772D-02 0.124D-01 0.117D+00 Coeff-Com: 0.883D+00 Coeff: 0.578D-03 0.229D-03-0.533D-02-0.772D-02 0.124D-01 0.117D+00 Coeff: 0.883D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.40D-09 MaxDP=4.18D-08 DE=-5.97D-13 OVMax= 5.14D-08 SCF Done: E(UB+HF-LYP) = -117.801323283 A.U. after 11 cycles Convg = 0.2398D-08 -V/T = 2.0074 S**2 = 0.9848 KE= 1.169362686860D+02 PE=-4.109526523823D+02 EE= 1.068477622180D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0500 Leave Link 502 at Fri Mar 20 16:00:20 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 16:00:21 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 16:00:22 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 16:00:24 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 16:01:28 2009, MaxMem= 157286400 cpu: 63.1 (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= 2.74D-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 31.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 16:02:25 2009, MaxMem= 157286400 cpu: 56.0 (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 16:02:27 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 16:02:28 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 16:03:20 2009, MaxMem= 157286400 cpu: 51.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.24964650D-01-9.05963414D-06-7.50351158D-02 Polarizability= 3.51030625D+01-2.67682848D-01 2.19633018D+01 -2.75967999D+00 4.11271483D-01 3.80337542D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000807317 0.000054016 0.000417884 2 6 -0.003226454 0.001070122 -0.020489215 3 6 -0.023077465 -0.002279614 -0.004047087 4 1 -0.000112483 0.000155904 0.000004741 5 1 -0.000114106 -0.000168137 -0.000011944 6 1 0.017940732 -0.002650805 0.011185926 7 1 -0.014315083 0.001456508 0.008066559 8 1 -0.000042248 -0.000873673 -0.009112123 9 1 0.022139791 0.003235679 0.013985259 ------------------------------------------------------------------- Cartesian Forces: Max 0.023077465 RMS 0.009608201 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000807( 1) 0.000054( 10) 0.000418( 19) 2 C -0.003226( 2) 0.001070( 11) -0.020489( 20) 3 C -0.023077( 3) -0.002280( 12) -0.004047( 21) 4 H -0.000112( 4) 0.000156( 13) 0.000005( 22) 5 H -0.000114( 5) -0.000168( 14) -0.000012( 23) 6 H 0.017941( 6) -0.002651( 15) 0.011186( 24) 7 H -0.014315( 7) 0.001457( 16) 0.008067( 25) 8 H -0.000042( 8) -0.000874( 17) -0.009112( 26) 9 H 0.022140( 9) 0.003236( 18) 0.013985( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.023077465 RMS 0.009608201 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.478953D+00 2 -0.653336D-04 0.423848D+00 3 -0.567049D-02 -0.848034D-04 0.484602D+00 4 -0.795042D-01 0.399592D-02 -0.157582D-02 0.708014D+00 5 0.587939D-02 -0.406163D-01 0.982667D-03 -0.801112D-01 0.398814D-01 6 0.702503D-02 0.196572D-02 -0.233484D+00 0.809312D-02 -0.994734D-02 7 -0.200667D+00 -0.354770D-02 0.681946D-01 -0.396001D-02 -0.667637D-03 8 -0.350758D-02 -0.404320D-01 -0.470589D-02 0.168455D-02 0.180875D-02 9 0.592268D-01 -0.258802D-02 -0.112628D+00 0.343153D-01 -0.154985D-02 10 -0.990232D-01 -0.101174D+00 -0.357274D-01 0.239010D-03 -0.294180D-03 11 -0.981474D-01 -0.176385D+00 -0.587528D-01 0.182683D-02 0.326022D-02 12 -0.386873D-01 -0.641159D-01 -0.625830D-01 -0.159767D-01 -0.188078D-01 13 -0.997450D-01 0.102641D+00 -0.382267D-01 -0.385184D-04 0.100505D-02 14 0.965378D-01 -0.176449D+00 0.613829D-01 -0.114484D-02 0.232460D-02 15 -0.354124D-01 0.617191D-01 -0.618843D-01 -0.182593D-01 0.198074D-01 16 0.395243D-02 0.399424D-03 0.513178D-02 -0.310138D+00 0.431176D-01 17 -0.117796D-02 0.644979D-02 -0.796753D-03 0.448228D-01 -0.317610D-02 18 -0.218172D-01 0.390385D-02 -0.821940D-02 -0.157232D+00 0.229370D-01 19 0.423270D-02 -0.549599D-03 -0.550914D-02 -0.310820D+00 0.305475D-01 20 -0.262917D-03 -0.134732D-02 0.740978D-03 0.295457D-01 -0.388794D-02 21 0.269512D-01 -0.183732D-02 -0.713119D-02 0.147109D+00 -0.132973D-01 22 0.391403D-02 0.184114D-02 0.268418D-01 -0.555426D-02 0.345516D-03 23 -0.520230D-03 -0.141663D-02 0.538067D-03 -0.189407D-03 0.953340D-03 24 -0.527512D-02 -0.342534D-03 -0.692238D-02 0.276905D-02 -0.205877D-03 25 -0.121129D-01 -0.354016D-02 -0.134585D-01 0.176141D-02 0.178007D-03 26 0.126432D-02 0.634924D-02 0.695636D-03 -0.430348D-03 -0.548020D-03 27 0.136595D-01 0.137988D-02 0.825021D-02 0.757039D-03 0.811902D-04 6 7 8 9 10 6 0.560386D+00 7 0.340701D-02 0.613598D+00 8 -0.116831D-03 0.463308D-01 0.404524D-01 9 -0.231539D-01 0.727438D-01 0.648380D-01 0.648109D+00 10 -0.376466D-02 -0.223089D-01 -0.181290D-01 -0.707962D-02 0.116063D+00 11 -0.286795D-02 -0.201446D-03 0.234474D-02 0.132955D-02 0.107307D+00 12 -0.185478D-01 0.833197D-02 0.802762D-02 0.499434D-02 0.421470D-01 13 -0.291933D-02 -0.227333D-01 0.169138D-01 -0.447151D-02 0.714429D-02 14 0.766854D-03 0.177458D-02 0.326759D-02 -0.289040D-02 0.117689D-01 15 -0.171861D-01 0.784270D-02 -0.820938D-02 0.437121D-02 0.293481D-02 16 -0.158778D+00 0.146914D-02 -0.166395D-03 0.927637D-03 -0.663984D-05 17 0.236853D-01 0.439767D-03 -0.520960D-03 0.245691D-03 -0.561314D-04 18 -0.139068D+00 -0.222801D-02 -0.117455D-03 0.244825D-02 -0.692142D-03 19 0.149132D+00 0.498869D-03 0.256587D-04 -0.374439D-03 0.234315D-03 20 -0.131349D-01 0.153059D-03 0.963767D-03 0.138280D-03 0.168485D-03 21 -0.131757D+00 -0.288282D-02 -0.396743D-03 -0.548614D-02 -0.316496D-03 22 0.188434D-03 -0.517428D-01 -0.195746D-02 0.130595D-01 0.938875D-03 23 -0.773510D-04 -0.169764D-02 -0.730256D-02 -0.297941D-01 0.935592D-03 24 0.588147D-03 0.147330D-01 -0.307482D-01 -0.370640D+00 0.192350D-03 25 -0.238425D-02 -0.314154D+00 -0.411943D-01 -0.168347D+00 -0.328073D-02 26 -0.273512D-03 -0.425837D-01 -0.581735D-03 -0.297292D-01 -0.526173D-03 27 0.222377D-02 -0.170142D+00 -0.285711D-01 -0.148016D+00 0.230622D-02 11 12 13 14 15 11 0.199116D+00 12 0.668888D-01 0.742712D-01 13 -0.117416D-01 0.279691D-02 0.116560D+00 14 -0.266365D-01 0.721294D-02 -0.107917D+00 0.199189D+00 15 -0.726291D-02 0.425166D-02 0.418919D-01 -0.658884D-01 0.737646D-01 16 0.498072D-03 0.358535D-03 0.228646D-03 -0.995803D-03 0.488876D-03 17 -0.171821D-02 -0.253373D-03 0.261100D-03 -0.124712D-02 0.436414D-03 18 0.309375D-03 -0.283317D-02 -0.760478D-03 -0.501842D-03 -0.407227D-02 19 0.234817D-04 0.488078D-03 0.447685D-03 0.510568D-05 0.439620D-03 20 0.595668D-03 0.773621D-03 -0.689742D-03 0.680634D-03 -0.709643D-03 21 -0.537773D-03 0.515091D-03 -0.251702D-03 0.507336D-03 0.996450D-03 22 -0.456654D-03 -0.476657D-03 0.517611D-03 0.467006D-03 -0.444872D-03 23 0.681289D-03 0.315317D-03 -0.756550D-03 0.596019D-03 0.173346D-03 24 0.235579D-03 0.473269D-03 0.356880D-03 -0.277304D-03 0.216438D-03 25 0.891991D-03 0.101817D-02 -0.238106D-02 -0.495934D-03 0.518735D-03 26 -0.125753D-02 -0.411748D-04 0.284173D-03 -0.172447D-02 -0.659051D-04 27 0.658145D-03 -0.541652D-03 0.158405D-02 -0.312101D-03 -0.457655D-03 16 17 18 19 20 16 0.317481D+00 17 -0.452573D-01 -0.212193D-02 18 0.166996D+00 -0.248600D-01 0.142131D+00 19 -0.133056D-01 0.123817D-02 0.141723D-01 0.318042D+00 20 0.247448D-02 0.251655D-02 -0.184654D-02 -0.313779D-01 -0.257248D-03 21 -0.144747D-01 0.146401D-02 0.933129D-02 -0.158052D+00 0.139701D-01 22 0.121368D-03 -0.779615D-04 0.269207D-03 0.289863D-03 -0.780888D-04 23 -0.708835D-04 -0.319251D-03 -0.411736D-04 0.148757D-04 0.106040D-02 24 0.000000D+00 -0.442148D-04 0.312941D-03 -0.163751D-03 0.262411D-04 25 0.197134D-03 -0.192499D-03 0.129248D-02 0.379539D-03 0.668459D-04 26 0.000000D+00 0.137231D-03 0.216804D-03 0.726447D-04 -0.324518D-03 27 -0.650693D-03 0.122914D-03 -0.303207D-04 -0.132707D-03 0.418345D-04 21 22 23 24 25 21 0.134030D+00 22 0.177749D-02 0.468339D-01 23 0.775101D-04 0.176067D-02 0.310870D-02 24 -0.547176D-03 -0.177326D-01 0.318407D-01 0.385473D+00 25 0.140074D-03 0.468143D-02 0.523570D-03 0.511966D-02 0.324910D+00 26 0.501268D-04 -0.184417D-02 0.263869D-02 -0.484348D-03 0.437625D-01 27 0.487899D-04 -0.234823D-01 -0.303232D-02 -0.895442D-02 0.176101D+00 26 27 26 -0.468890D-02 27 0.296315D-01 0.147477D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.478953D+00 2 -0.795042D-01 0.708014D+00 3 -0.200667D+00 -0.396001D-02 0.613598D+00 4 -0.990232D-01 0.239010D-03 -0.223089D-01 0.116063D+00 5 -0.997450D-01 -0.385184D-04 -0.227333D-01 0.714429D-02 0.116560D+00 6 0.395243D-02 -0.310138D+00 0.146914D-02 -0.663984D-05 0.228646D-03 7 0.423270D-02 -0.310820D+00 0.498869D-03 0.234315D-03 0.447685D-03 8 0.391403D-02 -0.555426D-02 -0.517428D-01 0.938875D-03 0.517611D-03 9 -0.121129D-01 0.176141D-02 -0.314154D+00 -0.328073D-02 -0.238106D-02 10 -0.653336D-04 0.399592D-02 -0.354770D-02 -0.101174D+00 0.102641D+00 11 0.587939D-02 -0.801112D-01 -0.667637D-03 -0.294180D-03 0.100505D-02 12 -0.350758D-02 0.168455D-02 0.463308D-01 -0.181290D-01 0.169138D-01 13 -0.981474D-01 0.182683D-02 -0.201446D-03 0.107307D+00 -0.117416D-01 14 0.965378D-01 -0.114484D-02 0.177458D-02 0.117689D-01 -0.107917D+00 15 -0.117796D-02 0.448228D-01 0.439767D-03 -0.561314D-04 0.261100D-03 16 -0.262917D-03 0.295457D-01 0.153059D-03 0.168485D-03 -0.689742D-03 17 -0.520230D-03 -0.189407D-03 -0.169764D-02 0.935592D-03 -0.756550D-03 18 0.126432D-02 -0.430348D-03 -0.425837D-01 -0.526173D-03 0.284173D-03 19 -0.567049D-02 -0.157582D-02 0.681946D-01 -0.357274D-01 -0.382267D-01 20 0.702503D-02 0.809312D-02 0.340701D-02 -0.376466D-02 -0.291933D-02 21 0.592268D-01 0.343153D-01 0.727438D-01 -0.707962D-02 -0.447151D-02 22 -0.386873D-01 -0.159767D-01 0.833197D-02 0.421470D-01 0.279691D-02 23 -0.354124D-01 -0.182593D-01 0.784270D-02 0.293481D-02 0.418919D-01 24 -0.218172D-01 -0.157232D+00 -0.222801D-02 -0.692142D-03 -0.760478D-03 25 0.269512D-01 0.147109D+00 -0.288282D-02 -0.316496D-03 -0.251702D-03 26 -0.527512D-02 0.276905D-02 0.147330D-01 0.192350D-03 0.356880D-03 27 0.136595D-01 0.757039D-03 -0.170142D+00 0.230622D-02 0.158405D-02 6 7 8 9 10 6 0.317481D+00 7 -0.133056D-01 0.318042D+00 8 0.121368D-03 0.289863D-03 0.468339D-01 9 0.197134D-03 0.379539D-03 0.468143D-02 0.324910D+00 10 0.399424D-03 -0.549599D-03 0.184114D-02 -0.354016D-02 0.423848D+00 11 0.431176D-01 0.305475D-01 0.345516D-03 0.178007D-03 -0.406163D-01 12 -0.166395D-03 0.256587D-04 -0.195746D-02 -0.411943D-01 -0.404320D-01 13 0.498072D-03 0.234817D-04 -0.456654D-03 0.891991D-03 -0.176385D+00 14 -0.995803D-03 0.510568D-05 0.467006D-03 -0.495934D-03 -0.176449D+00 15 -0.452573D-01 0.123817D-02 -0.779615D-04 -0.192499D-03 0.644979D-02 16 0.247448D-02 -0.313779D-01 -0.780888D-04 0.668459D-04 -0.134732D-02 17 -0.708835D-04 0.148757D-04 0.176067D-02 0.523570D-03 -0.141663D-02 18 0.000000D+00 0.726447D-04 -0.184417D-02 0.437625D-01 0.634924D-02 19 0.513178D-02 -0.550914D-02 0.268418D-01 -0.134585D-01 -0.848034D-04 20 -0.158778D+00 0.149132D+00 0.188434D-03 -0.238425D-02 0.196572D-02 21 0.927637D-03 -0.374439D-03 0.130595D-01 -0.168347D+00 -0.258802D-02 22 0.358535D-03 0.488078D-03 -0.476657D-03 0.101817D-02 -0.641159D-01 23 0.488876D-03 0.439620D-03 -0.444872D-03 0.518735D-03 0.617191D-01 24 0.166996D+00 0.141723D-01 0.269207D-03 0.129248D-02 0.390385D-02 25 -0.144747D-01 -0.158052D+00 0.177749D-02 0.140074D-03 -0.183732D-02 26 0.000000D+00 -0.163751D-03 -0.177326D-01 0.511966D-02 -0.342534D-03 27 -0.650693D-03 -0.132707D-03 -0.234823D-01 0.176101D+00 0.137988D-02 11 12 13 14 15 11 0.398814D-01 12 0.180875D-02 0.404524D-01 13 0.326022D-02 0.234474D-02 0.199116D+00 14 0.232460D-02 0.326759D-02 -0.266365D-01 0.199189D+00 15 -0.317610D-02 -0.520960D-03 -0.171821D-02 -0.124712D-02 -0.212193D-02 16 -0.388794D-02 0.963767D-03 0.595668D-03 0.680634D-03 0.251655D-02 17 0.953340D-03 -0.730256D-02 0.681289D-03 0.596019D-03 -0.319251D-03 18 -0.548020D-03 -0.581735D-03 -0.125753D-02 -0.172447D-02 0.137231D-03 19 0.982667D-03 -0.470589D-02 -0.587528D-01 0.613829D-01 -0.796753D-03 20 -0.994734D-02 -0.116831D-03 -0.286795D-02 0.766854D-03 0.236853D-01 21 -0.154985D-02 0.648380D-01 0.132955D-02 -0.289040D-02 0.245691D-03 22 -0.188078D-01 0.802762D-02 0.668888D-01 0.721294D-02 -0.253373D-03 23 0.198074D-01 -0.820938D-02 -0.726291D-02 -0.658884D-01 0.436414D-03 24 0.229370D-01 -0.117455D-03 0.309375D-03 -0.501842D-03 -0.248600D-01 25 -0.132973D-01 -0.396743D-03 -0.537773D-03 0.507336D-03 0.146401D-02 26 -0.205877D-03 -0.307482D-01 0.235579D-03 -0.277304D-03 -0.442148D-04 27 0.811902D-04 -0.285711D-01 0.658145D-03 -0.312101D-03 0.122914D-03 16 17 18 19 20 16 -0.257248D-03 17 0.106040D-02 0.310870D-02 18 -0.324518D-03 0.263869D-02 -0.468890D-02 19 0.740978D-03 0.538067D-03 0.695636D-03 0.484602D+00 20 -0.131349D-01 -0.773510D-04 -0.273512D-03 -0.233484D+00 0.560386D+00 21 0.138280D-03 -0.297941D-01 -0.297292D-01 -0.112628D+00 -0.231539D-01 22 0.773621D-03 0.315317D-03 -0.411748D-04 -0.625830D-01 -0.185478D-01 23 -0.709643D-03 0.173346D-03 -0.659051D-04 -0.618843D-01 -0.171861D-01 24 -0.184654D-02 -0.411736D-04 0.216804D-03 -0.821940D-02 -0.139068D+00 25 0.139701D-01 0.775101D-04 0.501268D-04 -0.713119D-02 -0.131757D+00 26 0.262411D-04 0.318407D-01 -0.484348D-03 -0.692238D-02 0.588147D-03 27 0.418345D-04 -0.303232D-02 0.296315D-01 0.825021D-02 0.222377D-02 21 22 23 24 25 21 0.648109D+00 22 0.499434D-02 0.742712D-01 23 0.437121D-02 0.425166D-02 0.737646D-01 24 0.244825D-02 -0.283317D-02 -0.407227D-02 0.142131D+00 25 -0.548614D-02 0.515091D-03 0.996450D-03 0.933129D-02 0.134030D+00 26 -0.370640D+00 0.473269D-03 0.216438D-03 0.312941D-03 -0.547176D-03 27 -0.148016D+00 -0.541652D-03 -0.457655D-03 -0.303207D-04 0.487899D-04 26 27 26 0.385473D+00 27 -0.895442D-02 0.147477D+00 Leave Link 716 at Fri Mar 20 16:03:22 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 0.47895 Y1 -0.00007 0.42385 Z1 -0.00567 -0.00008 0.48460 X2 -0.07950 0.00400 -0.00158 0.70801 Y2 0.00588 -0.04062 0.00098 -0.08011 0.03988 Z2 0.00703 0.00197 -0.23348 0.00809 -0.00995 X3 -0.20067 -0.00355 0.06819 -0.00396 -0.00067 Y3 -0.00351 -0.04043 -0.00471 0.00168 0.00181 Z3 0.05923 -0.00259 -0.11263 0.03432 -0.00155 X4 -0.09902 -0.10117 -0.03573 0.00024 -0.00029 Y4 -0.09815 -0.17639 -0.05875 0.00183 0.00326 Z4 -0.03869 -0.06412 -0.06258 -0.01598 -0.01881 X5 -0.09975 0.10264 -0.03823 -0.00004 0.00101 Y5 0.09654 -0.17645 0.06138 -0.00114 0.00232 Z5 -0.03541 0.06172 -0.06188 -0.01826 0.01981 X6 0.00395 0.00040 0.00513 -0.31014 0.04312 Y6 -0.00118 0.00645 -0.00080 0.04482 -0.00318 Z6 -0.02182 0.00390 -0.00822 -0.15723 0.02294 X7 0.00423 -0.00055 -0.00551 -0.31082 0.03055 Y7 -0.00026 -0.00135 0.00074 0.02955 -0.00389 Z7 0.02695 -0.00184 -0.00713 0.14711 -0.01330 X8 0.00391 0.00184 0.02684 -0.00555 0.00035 Y8 -0.00052 -0.00142 0.00054 -0.00019 0.00095 Z8 -0.00528 -0.00034 -0.00692 0.00277 -0.00021 X9 -0.01211 -0.00354 -0.01346 0.00176 0.00018 Y9 0.00126 0.00635 0.00070 -0.00043 -0.00055 Z9 0.01366 0.00138 0.00825 0.00076 0.00008 Z2 X3 Y3 Z3 X4 Z2 0.56039 X3 0.00341 0.61360 Y3 -0.00012 0.04633 0.04045 Z3 -0.02315 0.07274 0.06484 0.64811 X4 -0.00376 -0.02231 -0.01813 -0.00708 0.11606 Y4 -0.00287 -0.00020 0.00234 0.00133 0.10731 Z4 -0.01855 0.00833 0.00803 0.00499 0.04215 X5 -0.00292 -0.02273 0.01691 -0.00447 0.00714 Y5 0.00077 0.00177 0.00327 -0.00289 0.01177 Z5 -0.01719 0.00784 -0.00821 0.00437 0.00293 X6 -0.15878 0.00147 -0.00017 0.00093 -0.00001 Y6 0.02369 0.00044 -0.00052 0.00025 -0.00006 Z6 -0.13907 -0.00223 -0.00012 0.00245 -0.00069 X7 0.14913 0.00050 0.00003 -0.00037 0.00023 Y7 -0.01313 0.00015 0.00096 0.00014 0.00017 Z7 -0.13176 -0.00288 -0.00040 -0.00549 -0.00032 X8 0.00019 -0.05174 -0.00196 0.01306 0.00094 Y8 -0.00008 -0.00170 -0.00730 -0.02979 0.00094 Z8 0.00059 0.01473 -0.03075 -0.37064 0.00019 X9 -0.00238 -0.31415 -0.04119 -0.16835 -0.00328 Y9 -0.00027 -0.04258 -0.00058 -0.02973 -0.00053 Z9 0.00222 -0.17014 -0.02857 -0.14802 0.00231 Y4 Z4 X5 Y5 Z5 Y4 0.19912 Z4 0.06689 0.07427 X5 -0.01174 0.00280 0.11656 Y5 -0.02664 0.00721 -0.10792 0.19919 Z5 -0.00726 0.00425 0.04189 -0.06589 0.07376 X6 0.00050 0.00036 0.00023 -0.00100 0.00049 Y6 -0.00172 -0.00025 0.00026 -0.00125 0.00044 Z6 0.00031 -0.00283 -0.00076 -0.00050 -0.00407 X7 0.00002 0.00049 0.00045 0.00001 0.00044 Y7 0.00060 0.00077 -0.00069 0.00068 -0.00071 Z7 -0.00054 0.00052 -0.00025 0.00051 0.00100 X8 -0.00046 -0.00048 0.00052 0.00047 -0.00044 Y8 0.00068 0.00032 -0.00076 0.00060 0.00017 Z8 0.00024 0.00047 0.00036 -0.00028 0.00022 X9 0.00089 0.00102 -0.00238 -0.00050 0.00052 Y9 -0.00126 -0.00004 0.00028 -0.00172 -0.00007 Z9 0.00066 -0.00054 0.00158 -0.00031 -0.00046 X6 Y6 Z6 X7 Y7 X6 0.31748 Y6 -0.04526 -0.00212 Z6 0.16700 -0.02486 0.14213 X7 -0.01331 0.00124 0.01417 0.31804 Y7 0.00247 0.00252 -0.00185 -0.03138 -0.00026 Z7 -0.01447 0.00146 0.00933 -0.15805 0.01397 X8 0.00012 -0.00008 0.00027 0.00029 -0.00008 Y8 -0.00007 -0.00032 -0.00004 0.00001 0.00106 Z8 0.00000 -0.00004 0.00031 -0.00016 0.00003 X9 0.00020 -0.00019 0.00129 0.00038 0.00007 Y9 0.00000 0.00014 0.00022 0.00007 -0.00032 Z9 -0.00065 0.00012 -0.00003 -0.00013 0.00004 Z7 X8 Y8 Z8 X9 Z7 0.13403 X8 0.00178 0.04683 Y8 0.00008 0.00176 0.00311 Z8 -0.00055 -0.01773 0.03184 0.38547 X9 0.00014 0.00468 0.00052 0.00512 0.32491 Y9 0.00005 -0.00184 0.00264 -0.00048 0.04376 Z9 0.00005 -0.02348 -0.00303 -0.00895 0.17610 Y9 Z9 Y9 -0.00469 Z9 0.02963 0.14748 ANGLE THETA= 20.53345 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 2 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00804 -0.00027 0.00000 0.00054 0.00054 0.00858 Y1 0.00108 -0.00006 0.00000 -0.00017 -0.00017 0.00091 Z1 0.00356 0.00006 0.00000 -0.00003 -0.00003 0.00353 X2 0.00599 -0.00109 0.00000 0.00015 0.00015 0.00614 Y2 -0.00256 -0.00017 0.00000 0.00021 0.00021 -0.00235 Z2 2.82368 0.00023 0.00000 -0.00470 -0.00470 2.81897 X3 2.52361 -0.00060 0.00000 -0.00404 -0.00404 2.51957 Y3 0.00456 0.00017 0.00000 -0.00099 -0.00099 0.00357 Z3 -1.26993 -0.00040 0.00000 -0.00001 -0.00001 -1.26994 X4 -1.11530 0.00051 0.00000 -0.00144 -0.00144 -1.11674 Y4 -1.64016 -0.00016 0.00000 0.00092 0.00092 -1.63924 Z4 -0.69839 -0.00045 0.00000 0.00057 0.00057 -0.69783 X5 -1.12361 0.00042 0.00000 -0.00114 -0.00114 -1.12475 Y5 1.64255 0.00018 0.00000 -0.00079 -0.00079 1.64176 Z5 -0.68433 -0.00022 0.00000 0.00098 0.00098 -0.68335 X6 1.70967 0.00216 0.00000 0.03449 0.03449 1.74416 Y6 -0.24546 -0.00678 0.00000 -0.00866 -0.00866 -0.25411 Z6 3.86311 -0.00152 0.00000 0.03285 0.03285 3.89596 X7 -1.73561 -0.00031 0.00000 -0.03386 -0.03386 -1.76947 Y7 0.16094 0.00443 0.00000 0.00567 0.00567 0.16662 Z7 3.83473 0.00141 0.00000 0.01547 0.01547 3.85020 X8 2.64072 0.00149 0.00000 -0.00303 -0.00303 2.63770 Y8 -0.15872 -0.00425 0.00000 -0.00602 -0.00602 -0.16474 Z8 -3.29914 0.00052 0.00000 -0.02278 -0.02278 -3.32192 X9 4.21797 0.00252 0.00000 0.04492 0.04492 4.26289 Y9 0.24199 0.00680 0.00000 0.02020 0.02020 0.26219 Z9 -0.23650 0.00065 0.00000 0.02945 0.02945 -0.20705 Item Value Threshold Pt 5 Converged? Maximum Force 0.006799 0.000450 NO RMS Force 0.002364 0.000300 NO Maximum Displacement 0.044918 0.001800 NO RMS Displacement 0.016849 0.001200 NO Predicted change in energy=-1.726541D-03 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 16:03:23 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 0.004540 0.000479 0.001866 2 2 C 0 0.003250 -0.001244 1.491737 3 3 C 0 1.333300 0.001889 -0.672022 4 4 H 0 -0.590952 -0.867448 -0.369274 5 5 H 0 -0.595191 0.868783 -0.361613 6 6 H 0 0.922970 -0.134471 2.061654 7 7 H 0 -0.936363 0.088171 2.037437 8 8 H 0 1.395809 -0.087177 -1.757886 9 9 H 0 2.255823 0.138746 -0.109568 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004540 0.000479 0.001866 2 6 0 0.003250 -0.001244 1.491737 3 6 0 1.333300 0.001889 -0.672022 4 1 0 -0.590952 -0.867448 -0.369274 5 1 0 -0.595191 0.868783 -0.361613 6 1 0 0.922970 -0.134471 2.061654 7 1 0 -0.936363 0.088171 2.037437 8 1 0 1.395809 -0.087177 -1.757886 9 1 0 2.255823 0.138746 -0.109568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489872 0.000000 3 C 1.489875 2.539861 0.000000 4 H 1.116088 2.136994 2.133107 0.000000 5 H 1.116130 2.133070 2.137039 1.736253 0.000000 6 H 2.259304 1.090156 2.767662 2.956117 3.030439 7 H 2.244223 1.090255 3.535531 2.612427 2.545819 8 H 2.245003 3.536474 1.091302 2.546426 2.612951 9 H 2.258276 2.767284 1.089097 3.030511 2.953770 6 7 8 9 6 H 0.000000 7 H 1.872773 0.000000 8 H 3.848987 4.458054 0.000000 9 H 2.562294 3.847368 1.872863 0.000000 Interatomic angles: C2-C1-C3=116.9417 C2-C1-H4=109.3401 C3-C1-H4=109.0371 C2-H4-C3= 72.9968 C2-C1-H5=109.0319 C3-C1-H5=109.3409 C2-H5-C3= 72.9967 H4-C1-H5=102.1219 C2-H5-H4= 66.1263 C3-H4-H5= 66.127 C1-C2-H6=121.4796 C3-C1-H6= 92.8588 C3-C2-H6= 90.2133 H4-C1-H6=118.2693 H4-C2-H6=129.8155 H4-C3-H6= 72.902 H5-C1-H6=124.1804 H5-C2-H6=137.7968 H5-C3-H6= 75.0917 H5-H4-H6= 75.5031 C1-C2-H7=120.0778 C3-C1-H7=141.6411 C3-C2-H7=151.3566 H4-C1-H7= 96.2179 H4-C2-H7=103.2671 C3-H4-H7= 95.7937 H5-C1-H7= 92.2756 H5-C2-H7= 99.1865 C3-H5-H7= 97.6678 H4-H5-H7= 72.414 C1-H7-H6= 65.8477 H6-C2-H7=118.3883 C3-H6-H7= 97.3867 H4-H7-H6= 80.628 H5-H7-H6= 85.1577 C2-C1-H8=141.66 C1-C3-H8=120.0705 C2-C3-H8=151.3506 H4-C1-H8= 92.2712 C2-H4-H8= 97.6862 H4-C3-H8= 99.1854 H5-C1-H8= 96.2057 C2-H5-H8= 95.8137 H5-C3-H8=103.2573 H5-H4-H8= 72.416 H6-C1-H8=117.4115 H6-C3-H8=170.8479 H6-H4-H8= 88.4463 H7-C1-H8=166.4881 H7-H4-H8=119.5675 H7-H5-H8=119.5705 C2-C1-H9= 92.882 C1-C3-H9=121.4651 C2-C3-H9= 90.2158 H4-C1-H9=124.2708 H4-C2-H9= 75.103 H4-C3-H9=137.9048 H5-C1-H9=118.1619 H5-C2-H9= 72.8403 H5-C3-H9=129.6728 H4-H5-H9= 75.5739 H6-C1-H9= 69.108 C2-H6-H9= 89.0161 C3-H9-H6= 89.0603 H4-H6-H9= 66.1722 H5-H9-H6= 66.2077 H7-C1-H9=117.4079 H7-C2-H9=170.7558 H7-H5-H9= 88.4618 H7-H6-H9=119.5256 C1-H8-H9= 65.7945 C2-H9-H8= 97.4343 H8-C3-H9=118.3987 H4-H8-H9= 85.1411 H5-H8-H9= 80.5298 H6-H9-H8=119.6072 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3254551 9.4379234 7.9474893 Leave Link 202 at Fri Mar 20 16:03:24 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 69.0901864148 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 16:03:26 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 16:03:27 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 16:03:28 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= 0.9850 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= -117.833300510866 Leave Link 401 at Fri Mar 20 16:03:30 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= -117.802824424757 DIIS: error= 1.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802824424757 IErMin= 1 ErrMin= 1.54D-03 ErrMax= 1.54D-03 EMaxC= 1.00D-01 BMatC= 9.55D-04 BMatP= 9.55D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 GapD= 0.156 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.87D-04 MaxDP=6.32D-03 OVMax= 6.86D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803123329048 Delta-E= -0.000298904291 Rises=F Damp=F DIIS: error= 5.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803123329048 IErMin= 2 ErrMin= 5.72D-04 ErrMax= 5.72D-04 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 9.55D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.72D-03 Coeff-Com: 0.175D+00 0.825D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.174D+00 0.826D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=2.69D-03 DE=-2.99D-04 OVMax= 2.68D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803140553093 Delta-E= -0.000017224045 Rises=F Damp=F DIIS: error= 3.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803140553093 IErMin= 3 ErrMin= 3.64D-04 ErrMax= 3.64D-04 EMaxC= 1.00D-01 BMatC= 5.63D-05 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: 0.184D-01 0.414D+00 0.567D+00 Coeff-En: 0.000D+00 0.299D+00 0.701D+00 Coeff: 0.183D-01 0.414D+00 0.568D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.49D-05 MaxDP=8.66D-04 DE=-1.72D-05 OVMax= 9.83D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803155216849 Delta-E= -0.000014663756 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803155216849 IErMin= 4 ErrMin= 4.16D-05 ErrMax= 4.16D-05 EMaxC= 1.00D-01 BMatC= 4.22D-07 BMatP= 5.63D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.548D-01 0.119D+00 0.830D+00 Coeff: -0.361D-02 0.548D-01 0.119D+00 0.830D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=9.31D-05 DE=-1.47D-05 OVMax= 1.25D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803182285381 Delta-E= -0.000027068531 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803182285381 IErMin= 1 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 6.46D-08 BMatP= 6.46D-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=5.29D-06 MaxDP=9.31D-05 DE=-2.71D-05 OVMax= 6.50D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803182288376 Delta-E= -0.000000002996 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803182288376 IErMin= 1 ErrMin= 1.76D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 6.69D-08 BMatP= 6.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D+00 0.495D+00 Coeff: 0.505D+00 0.495D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=3.30D-05 DE=-3.00D-09 OVMax= 3.59D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803182306288 Delta-E= -0.000000017912 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803182306288 IErMin= 3 ErrMin= 1.73D-06 ErrMax= 1.73D-06 EMaxC= 1.00D-01 BMatC= 8.62D-10 BMatP= 6.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-01 0.666D-01 0.961D+00 Coeff: -0.276D-01 0.666D-01 0.961D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=6.24D-06 DE=-1.79D-08 OVMax= 8.90D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803182306617 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 4.19D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803182306617 IErMin= 4 ErrMin= 4.19D-07 ErrMax= 4.19D-07 EMaxC= 1.00D-01 BMatC= 7.63D-11 BMatP= 8.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-01-0.259D-02 0.244D+00 0.786D+00 Coeff: -0.277D-01-0.259D-02 0.244D+00 0.786D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.29D-08 MaxDP=2.08D-06 DE=-3.29D-10 OVMax= 2.54D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803182306645 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803182306645 IErMin= 5 ErrMin= 2.28D-07 ErrMax= 2.28D-07 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 7.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-02-0.117D-01-0.668D-01 0.293D+00 0.791D+00 Coeff: -0.556D-02-0.117D-01-0.668D-01 0.293D+00 0.791D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=8.58D-07 DE=-2.74D-11 OVMax= 1.30D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803182306652 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 7.66D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803182306652 IErMin= 6 ErrMin= 7.66D-08 ErrMax= 7.66D-08 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 1.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02-0.334D-02-0.560D-01-0.226D-01 0.237D+00 0.843D+00 Coeff: 0.228D-02-0.334D-02-0.560D-01-0.226D-01 0.237D+00 0.843D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=2.56D-07 DE=-7.05D-12 OVMax= 3.66D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803182306652 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.66D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803182306652 IErMin= 7 ErrMin= 9.66D-09 ErrMax= 9.66D-09 EMaxC= 1.00D-01 BMatC= 3.76D-14 BMatP= 1.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-03-0.329D-03-0.960D-02-0.143D-01 0.253D-01 0.184D+00 Coeff-Com: 0.814D+00 Coeff: 0.654D-03-0.329D-03-0.960D-02-0.143D-01 0.253D-01 0.184D+00 Coeff: 0.814D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.19D-09 MaxDP=3.35D-08 DE=-5.12D-13 OVMax= 4.36D-08 SCF Done: E(UB+HF-LYP) = -117.803182307 A.U. after 11 cycles Convg = 0.2190D-08 -V/T = 2.0084 S**2 = 0.9848 KE= 1.168180878023D+02 PE=-4.103185074502D+02 EE= 1.066070509266D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9848, after 0.0522 Leave Link 502 at Fri Mar 20 16:03:48 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 16:03:50 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 16:03:51 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 16:03:52 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 16:04:56 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. 10 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 175 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 16:05:53 2009, MaxMem= 157286400 cpu: 55.6 (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 16:05:55 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 16:05:56 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 16:06:49 2009, MaxMem= 157286400 cpu: 51.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30761098D-01 1.14413183D-03-8.02283940D-02 Polarizability= 3.60504721D+01-2.64871670D-01 2.20212203D+01 -2.68382619D+00 4.45504620D-01 3.87872997D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050721 -0.000021404 -0.000012957 2 6 -0.000478830 0.000093695 -0.001456565 3 6 -0.002107750 -0.000197063 -0.000812872 4 1 -0.000004174 0.000003882 -0.000001409 5 1 -0.000004070 -0.000003206 0.000010428 6 1 0.001491671 -0.000327194 0.000854405 7 1 -0.001013642 0.000180492 0.000543374 8 1 -0.000010924 -0.000137593 -0.000435071 9 1 0.002076999 0.000408392 0.001310667 ------------------------------------------------------------------- Cartesian Forces: Max 0.002107750 RMS 0.000823937 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000051( 1) -0.000021( 10) -0.000013( 19) 2 C -0.000479( 2) 0.000094( 11) -0.001457( 20) 3 C -0.002108( 3) -0.000197( 12) -0.000813( 21) 4 H -0.000004( 4) 0.000004( 13) -0.000001( 22) 5 H -0.000004( 5) -0.000003( 14) 0.000010( 23) 6 H 0.001492( 6) -0.000327( 15) 0.000854( 24) 7 H -0.001014( 7) 0.000180( 16) 0.000543( 25) 8 H -0.000011( 8) -0.000138( 17) -0.000435( 26) 9 H 0.002077( 9) 0.000408( 18) 0.001311( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.002107750 RMS 0.000823937 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.479843D+00 2 0.134322D-03 0.422514D+00 3 -0.724808D-02 0.171380D-03 0.487263D+00 4 -0.776491D-01 0.397917D-02 -0.117145D-02 0.629106D+00 5 0.592761D-02 -0.390758D-01 0.866998D-03 -0.699942D-01 0.517274D-01 6 0.690631D-02 0.192944D-02 -0.237172D+00 0.205338D-02 -0.804439D-02 7 -0.202297D+00 -0.355683D-02 0.699573D-01 -0.420517D-02 -0.726282D-03 8 -0.356754D-02 -0.391438D-01 -0.492143D-02 0.173722D-02 0.178257D-02 9 0.619360D-01 -0.279673D-02 -0.112382D+00 0.339331D-01 -0.155519D-02 10 -0.991817D-01 -0.101156D+00 -0.357091D-01 0.259163D-03 -0.340311D-03 11 -0.982168D-01 -0.176261D+00 -0.585676D-01 0.177612D-02 0.324761D-02 12 -0.387683D-01 -0.639333D-01 -0.623843D-01 -0.158721D-01 -0.186804D-01 13 -0.997516D-01 0.102607D+00 -0.383346D-01 -0.242560D-04 0.108671D-02 14 0.964529D-01 -0.176314D+00 0.612632D-01 -0.108214D-02 0.228563D-02 15 -0.354083D-01 0.615158D-01 -0.616212D-01 -0.181690D-01 0.196704D-01 16 0.339810D-02 0.388548D-03 0.470725D-02 -0.267050D+00 0.364559D-01 17 -0.120155D-02 0.570945D-02 -0.772163D-03 0.381465D-01 -0.104319D-01 18 -0.211042D-01 0.387043D-02 -0.758316D-02 -0.129213D+00 0.192023D-01 19 0.366448D-02 -0.536224D-03 -0.528309D-02 -0.276580D+00 0.270397D-01 20 -0.269879D-03 -0.157584D-02 0.730934D-03 0.260777D-01 -0.997246D-02 21 0.265710D-01 -0.182763D-02 -0.680403D-02 0.124640D+00 -0.113397D-01 22 0.394812D-02 0.186070D-02 0.264263D-01 -0.545808D-02 0.359675D-03 23 -0.519405D-03 -0.156162D-02 0.518506D-03 -0.177699D-03 0.901528D-03 24 -0.541869D-02 -0.333541D-03 -0.706680D-02 0.283306D-02 -0.205425D-03 25 -0.119743D-01 -0.372041D-02 -0.133445D-01 0.160113D-02 0.191127D-03 26 0.126038D-02 0.570898D-02 0.710173D-03 -0.462612D-03 -0.464570D-03 27 0.125343D-01 0.140412D-02 0.775008D-02 0.965300D-03 0.854196D-04 6 7 8 9 10 6 0.548659D+00 7 0.382031D-02 0.568118D+00 8 -0.471528D-04 0.400826D-01 0.521016D-01 9 -0.233447D-01 0.349942D-01 0.593517D-01 0.608959D+00 10 -0.379247D-02 -0.222459D-01 -0.180319D-01 -0.698976D-02 0.116224D+00 11 -0.299959D-02 -0.259520D-03 0.229754D-02 0.132441D-02 0.107349D+00 12 -0.186660D-01 0.835169D-02 0.792624D-02 0.496744D-02 0.421753D-01 13 -0.290182D-02 -0.227286D-01 0.168325D-01 -0.422800D-02 0.713256D-02 14 0.844723D-03 0.191882D-02 0.323015D-02 -0.293535D-02 0.117330D-01 15 -0.172733D-01 0.788223D-02 -0.816039D-02 0.431459D-02 0.290488D-02 16 -0.131204D+00 0.144218D-02 -0.160526D-03 0.100289D-02 -0.356121D-04 17 0.200125D-01 0.471734D-03 -0.449135D-03 0.267246D-03 -0.609727D-04 18 -0.130503D+00 -0.235004D-02 -0.128886D-03 0.229795D-02 -0.678597D-03 19 0.127476D+00 0.492257D-03 0.197767D-04 -0.186279D-03 0.239011D-03 20 -0.112885D-01 0.177309D-03 0.902078D-03 0.113469D-03 0.193676D-03 21 -0.124398D+00 -0.292622D-02 -0.413639D-03 -0.540749D-02 -0.303139D-03 22 0.874568D-04 -0.540052D-01 -0.218311D-02 0.116229D-01 0.922128D-03 23 -0.101937D-03 -0.180364D-02 -0.102784D-01 -0.279259D-01 0.908227D-03 24 0.542887D-03 0.144686D-01 -0.289844D-01 -0.344837D+00 0.206024D-03 25 -0.244536D-02 -0.264570D+00 -0.347290D-01 -0.132085D+00 -0.331331D-02 26 -0.305086D-03 -0.363042D-01 -0.104427D-01 -0.258437D-01 -0.595114D-03 27 0.215522D-02 -0.134198D+00 -0.246221D-01 -0.134568D+00 0.218681D-02 11 12 13 14 15 11 0.198981D+00 12 0.667525D-01 0.741755D-01 13 -0.117237D-01 0.276413D-02 0.116581D+00 14 -0.266862D-01 0.718738D-02 -0.107910D+00 0.199062D+00 15 -0.723593D-02 0.426507D-02 0.418665D-01 -0.657149D-01 0.736076D-01 16 0.522853D-03 0.272992D-03 0.204824D-03 -0.101728D-02 0.397605D-03 17 -0.165926D-02 -0.337670D-03 0.244669D-03 -0.119429D-02 0.530629D-03 18 0.334690D-03 -0.278151D-02 -0.743984D-03 -0.530681D-03 -0.401998D-02 19 0.470810D-04 0.491195D-03 0.451626D-03 -0.210265D-04 0.445386D-03 20 0.590132D-03 0.723434D-03 -0.713803D-03 0.682150D-03 -0.666100D-03 21 -0.516773D-03 0.481428D-03 -0.231343D-03 0.483274D-03 0.955590D-03 22 -0.436622D-03 -0.456624D-03 0.496958D-03 0.446679D-03 -0.427552D-03 23 0.671830D-03 0.347088D-03 -0.736388D-03 0.588915D-03 0.156320D-03 24 0.241511D-03 0.459175D-03 0.363186D-03 -0.282062D-03 0.206726D-03 25 0.941081D-03 0.104169D-02 -0.236240D-02 -0.520770D-03 0.508357D-03 26 -0.118117D-02 0.147624D-04 0.313359D-03 -0.165427D-02 -0.958440D-04 27 0.666858D-03 -0.516911D-03 0.144604D-02 -0.315584D-03 -0.435135D-03 16 17 18 19 20 16 0.274528D+00 17 -0.384997D-01 0.619327D-02 18 0.139271D+00 -0.211791D-01 0.133523D+00 19 -0.128668D-01 0.118294D-02 0.132195D-01 0.283931D+00 20 0.237446D-02 0.203910D-02 -0.175563D-02 -0.278241D-01 0.657487D-02 21 -0.137987D-01 0.140483D-02 0.876571D-02 -0.135896D+00 0.120718D-01 22 0.146953D-03 -0.837214D-04 0.311528D-03 0.269221D-03 -0.798698D-04 23 -0.686816D-04 -0.302442D-03 -0.340466D-04 0.128103D-04 0.106277D-02 24 0.962536D-05 -0.442392D-04 0.303071D-03 -0.147371D-03 0.251743D-04 25 0.231961D-03 -0.199898D-03 0.128716D-02 0.400022D-03 0.645073D-04 26 0.433656D-05 0.952155D-04 0.221005D-03 0.790044D-04 -0.302792D-03 27 -0.658726D-03 0.118062D-03 -0.216935D-05 -0.119741D-03 0.453538D-04 21 22 23 24 25 21 0.126908D+00 22 0.176230D-02 0.495295D-01 23 0.814421D-04 0.188677D-02 0.687715D-02 24 -0.550106D-03 -0.169586D-01 0.299669D-01 0.359183D+00 25 0.181715D-03 0.415036D-02 0.498009D-03 0.464419D-02 0.275837D+00 26 0.563862D-04 -0.177050D-02 0.204024D-02 -0.383887D-03 0.374753D-01 27 0.498278D-04 -0.223676D-01 -0.300830D-02 -0.824086D-02 0.140212D+00 26 27 26 0.620103D-02 27 0.256262D-01 0.133808D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.479843D+00 2 -0.776491D-01 0.629106D+00 3 -0.202297D+00 -0.420517D-02 0.568118D+00 4 -0.991817D-01 0.259163D-03 -0.222459D-01 0.116224D+00 5 -0.997516D-01 -0.242560D-04 -0.227286D-01 0.713256D-02 0.116581D+00 6 0.339810D-02 -0.267050D+00 0.144218D-02 -0.356121D-04 0.204824D-03 7 0.366448D-02 -0.276580D+00 0.492257D-03 0.239011D-03 0.451626D-03 8 0.394812D-02 -0.545808D-02 -0.540052D-01 0.922128D-03 0.496958D-03 9 -0.119743D-01 0.160113D-02 -0.264570D+00 -0.331331D-02 -0.236240D-02 10 0.134322D-03 0.397917D-02 -0.355683D-02 -0.101156D+00 0.102607D+00 11 0.592761D-02 -0.699942D-01 -0.726282D-03 -0.340311D-03 0.108671D-02 12 -0.356754D-02 0.173722D-02 0.400826D-01 -0.180319D-01 0.168325D-01 13 -0.982168D-01 0.177612D-02 -0.259520D-03 0.107349D+00 -0.117237D-01 14 0.964529D-01 -0.108214D-02 0.191882D-02 0.117330D-01 -0.107910D+00 15 -0.120155D-02 0.381465D-01 0.471734D-03 -0.609727D-04 0.244669D-03 16 -0.269879D-03 0.260777D-01 0.177309D-03 0.193676D-03 -0.713803D-03 17 -0.519405D-03 -0.177699D-03 -0.180364D-02 0.908227D-03 -0.736388D-03 18 0.126038D-02 -0.462612D-03 -0.363042D-01 -0.595114D-03 0.313359D-03 19 -0.724808D-02 -0.117145D-02 0.699573D-01 -0.357091D-01 -0.383346D-01 20 0.690631D-02 0.205338D-02 0.382031D-02 -0.379247D-02 -0.290182D-02 21 0.619360D-01 0.339331D-01 0.349942D-01 -0.698976D-02 -0.422800D-02 22 -0.387683D-01 -0.158721D-01 0.835169D-02 0.421753D-01 0.276413D-02 23 -0.354083D-01 -0.181690D-01 0.788223D-02 0.290488D-02 0.418665D-01 24 -0.211042D-01 -0.129213D+00 -0.235004D-02 -0.678597D-03 -0.743984D-03 25 0.265710D-01 0.124640D+00 -0.292622D-02 -0.303139D-03 -0.231343D-03 26 -0.541869D-02 0.283306D-02 0.144686D-01 0.206024D-03 0.363186D-03 27 0.125343D-01 0.965300D-03 -0.134198D+00 0.218681D-02 0.144604D-02 6 7 8 9 10 6 0.274528D+00 7 -0.128668D-01 0.283931D+00 8 0.146953D-03 0.269221D-03 0.495295D-01 9 0.231961D-03 0.400022D-03 0.415036D-02 0.275837D+00 10 0.388548D-03 -0.536224D-03 0.186070D-02 -0.372041D-02 0.422514D+00 11 0.364559D-01 0.270397D-01 0.359675D-03 0.191127D-03 -0.390758D-01 12 -0.160526D-03 0.197767D-04 -0.218311D-02 -0.347290D-01 -0.391438D-01 13 0.522853D-03 0.470810D-04 -0.436622D-03 0.941081D-03 -0.176261D+00 14 -0.101728D-02 -0.210265D-04 0.446679D-03 -0.520770D-03 -0.176314D+00 15 -0.384997D-01 0.118294D-02 -0.837214D-04 -0.199898D-03 0.570945D-02 16 0.237446D-02 -0.278241D-01 -0.798698D-04 0.645073D-04 -0.157584D-02 17 -0.686816D-04 0.128103D-04 0.188677D-02 0.498009D-03 -0.156162D-02 18 0.433656D-05 0.790044D-04 -0.177050D-02 0.374753D-01 0.570898D-02 19 0.470725D-02 -0.528309D-02 0.264263D-01 -0.133445D-01 0.171380D-03 20 -0.131204D+00 0.127476D+00 0.874568D-04 -0.244536D-02 0.192944D-02 21 0.100289D-02 -0.186279D-03 0.116229D-01 -0.132085D+00 -0.279673D-02 22 0.272992D-03 0.491195D-03 -0.456624D-03 0.104169D-02 -0.639333D-01 23 0.397605D-03 0.445386D-03 -0.427552D-03 0.508357D-03 0.615158D-01 24 0.139271D+00 0.132195D-01 0.311528D-03 0.128716D-02 0.387043D-02 25 -0.137987D-01 -0.135896D+00 0.176230D-02 0.181715D-03 -0.182763D-02 26 0.962536D-05 -0.147371D-03 -0.169586D-01 0.464419D-02 -0.333541D-03 27 -0.658726D-03 -0.119741D-03 -0.223676D-01 0.140212D+00 0.140412D-02 11 12 13 14 15 11 0.517274D-01 12 0.178257D-02 0.521016D-01 13 0.324761D-02 0.229754D-02 0.198981D+00 14 0.228563D-02 0.323015D-02 -0.266862D-01 0.199062D+00 15 -0.104319D-01 -0.449135D-03 -0.165926D-02 -0.119429D-02 0.619327D-02 16 -0.997246D-02 0.902078D-03 0.590132D-03 0.682150D-03 0.203910D-02 17 0.901528D-03 -0.102784D-01 0.671830D-03 0.588915D-03 -0.302442D-03 18 -0.464570D-03 -0.104427D-01 -0.118117D-02 -0.165427D-02 0.952155D-04 19 0.866998D-03 -0.492143D-02 -0.585676D-01 0.612632D-01 -0.772163D-03 20 -0.804439D-02 -0.471528D-04 -0.299959D-02 0.844723D-03 0.200125D-01 21 -0.155519D-02 0.593517D-01 0.132441D-02 -0.293535D-02 0.267246D-03 22 -0.186804D-01 0.792624D-02 0.667525D-01 0.718738D-02 -0.337670D-03 23 0.196704D-01 -0.816039D-02 -0.723593D-02 -0.657149D-01 0.530629D-03 24 0.192023D-01 -0.128886D-03 0.334690D-03 -0.530681D-03 -0.211791D-01 25 -0.113397D-01 -0.413639D-03 -0.516773D-03 0.483274D-03 0.140483D-02 26 -0.205425D-03 -0.289844D-01 0.241511D-03 -0.282062D-03 -0.442392D-04 27 0.854196D-04 -0.246221D-01 0.666858D-03 -0.315584D-03 0.118062D-03 16 17 18 19 20 16 0.657487D-02 17 0.106277D-02 0.687715D-02 18 -0.302792D-03 0.204024D-02 0.620103D-02 19 0.730934D-03 0.518506D-03 0.710173D-03 0.487263D+00 20 -0.112885D-01 -0.101937D-03 -0.305086D-03 -0.237172D+00 0.548659D+00 21 0.113469D-03 -0.279259D-01 -0.258437D-01 -0.112382D+00 -0.233447D-01 22 0.723434D-03 0.347088D-03 0.147624D-04 -0.623843D-01 -0.186660D-01 23 -0.666100D-03 0.156320D-03 -0.958440D-04 -0.616212D-01 -0.172733D-01 24 -0.175563D-02 -0.340466D-04 0.221005D-03 -0.758316D-02 -0.130503D+00 25 0.120718D-01 0.814421D-04 0.563862D-04 -0.680403D-02 -0.124398D+00 26 0.251743D-04 0.299669D-01 -0.383887D-03 -0.706680D-02 0.542887D-03 27 0.453538D-04 -0.300830D-02 0.256262D-01 0.775008D-02 0.215522D-02 21 22 23 24 25 21 0.608959D+00 22 0.496744D-02 0.741755D-01 23 0.431459D-02 0.426507D-02 0.736076D-01 24 0.229795D-02 -0.278151D-02 -0.401998D-02 0.133523D+00 25 -0.540749D-02 0.481428D-03 0.955590D-03 0.876571D-02 0.126908D+00 26 -0.344837D+00 0.459175D-03 0.206726D-03 0.303071D-03 -0.550106D-03 27 -0.134568D+00 -0.516911D-03 -0.435135D-03 -0.216935D-05 0.498278D-04 26 27 26 0.359183D+00 27 -0.824086D-02 0.133808D+00 Leave Link 716 at Fri Mar 20 16:06:50 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 0.47984 Y1 0.00013 0.42251 Z1 -0.00725 0.00017 0.48726 X2 -0.07765 0.00398 -0.00117 0.62911 Y2 0.00593 -0.03908 0.00087 -0.06999 0.05173 Z2 0.00691 0.00193 -0.23717 0.00205 -0.00804 X3 -0.20230 -0.00356 0.06996 -0.00421 -0.00073 Y3 -0.00357 -0.03914 -0.00492 0.00174 0.00178 Z3 0.06194 -0.00280 -0.11238 0.03393 -0.00156 X4 -0.09918 -0.10116 -0.03571 0.00026 -0.00034 Y4 -0.09822 -0.17626 -0.05857 0.00178 0.00325 Z4 -0.03877 -0.06393 -0.06238 -0.01587 -0.01868 X5 -0.09975 0.10261 -0.03833 -0.00002 0.00109 Y5 0.09645 -0.17631 0.06126 -0.00108 0.00229 Z5 -0.03541 0.06152 -0.06162 -0.01817 0.01967 X6 0.00340 0.00039 0.00471 -0.26705 0.03646 Y6 -0.00120 0.00571 -0.00077 0.03815 -0.01043 Z6 -0.02110 0.00387 -0.00758 -0.12921 0.01920 X7 0.00366 -0.00054 -0.00528 -0.27658 0.02704 Y7 -0.00027 -0.00158 0.00073 0.02608 -0.00997 Z7 0.02657 -0.00183 -0.00680 0.12464 -0.01134 X8 0.00395 0.00186 0.02643 -0.00546 0.00036 Y8 -0.00052 -0.00156 0.00052 -0.00018 0.00090 Z8 -0.00542 -0.00033 -0.00707 0.00283 -0.00021 X9 -0.01197 -0.00372 -0.01334 0.00160 0.00019 Y9 0.00126 0.00571 0.00071 -0.00046 -0.00046 Z9 0.01253 0.00140 0.00775 0.00097 0.00009 Z2 X3 Y3 Z3 X4 Z2 0.54866 X3 0.00382 0.56812 Y3 -0.00005 0.04008 0.05210 Z3 -0.02334 0.03499 0.05935 0.60896 X4 -0.00379 -0.02225 -0.01803 -0.00699 0.11622 Y4 -0.00300 -0.00026 0.00230 0.00132 0.10735 Z4 -0.01867 0.00835 0.00793 0.00497 0.04218 X5 -0.00290 -0.02273 0.01683 -0.00423 0.00713 Y5 0.00084 0.00192 0.00323 -0.00294 0.01173 Z5 -0.01727 0.00788 -0.00816 0.00431 0.00290 X6 -0.13120 0.00144 -0.00016 0.00100 -0.00004 Y6 0.02001 0.00047 -0.00045 0.00027 -0.00006 Z6 -0.13050 -0.00235 -0.00013 0.00230 -0.00068 X7 0.12748 0.00049 0.00002 -0.00019 0.00024 Y7 -0.01129 0.00018 0.00090 0.00011 0.00019 Z7 -0.12440 -0.00293 -0.00041 -0.00541 -0.00030 X8 0.00009 -0.05401 -0.00218 0.01162 0.00092 Y8 -0.00010 -0.00180 -0.01028 -0.02793 0.00091 Z8 0.00054 0.01447 -0.02898 -0.34484 0.00021 X9 -0.00245 -0.26457 -0.03473 -0.13209 -0.00331 Y9 -0.00031 -0.03630 -0.01044 -0.02584 -0.00060 Z9 0.00216 -0.13420 -0.02462 -0.13457 0.00219 Y4 Z4 X5 Y5 Z5 Y4 0.19898 Z4 0.06675 0.07418 X5 -0.01172 0.00276 0.11658 Y5 -0.02669 0.00719 -0.10791 0.19906 Z5 -0.00724 0.00427 0.04187 -0.06571 0.07361 X6 0.00052 0.00027 0.00020 -0.00102 0.00040 Y6 -0.00166 -0.00034 0.00024 -0.00119 0.00053 Z6 0.00033 -0.00278 -0.00074 -0.00053 -0.00402 X7 0.00005 0.00049 0.00045 -0.00002 0.00045 Y7 0.00059 0.00072 -0.00071 0.00068 -0.00067 Z7 -0.00052 0.00048 -0.00023 0.00048 0.00096 X8 -0.00044 -0.00046 0.00050 0.00045 -0.00043 Y8 0.00067 0.00035 -0.00074 0.00059 0.00016 Z8 0.00024 0.00046 0.00036 -0.00028 0.00021 X9 0.00094 0.00104 -0.00236 -0.00052 0.00051 Y9 -0.00118 0.00001 0.00031 -0.00165 -0.00010 Z9 0.00067 -0.00052 0.00145 -0.00032 -0.00044 X6 Y6 Z6 X7 Y7 X6 0.27453 Y6 -0.03850 0.00619 Z6 0.13927 -0.02118 0.13352 X7 -0.01287 0.00118 0.01322 0.28393 Y7 0.00237 0.00204 -0.00176 -0.02782 0.00657 Z7 -0.01380 0.00140 0.00877 -0.13590 0.01207 X8 0.00015 -0.00008 0.00031 0.00027 -0.00008 Y8 -0.00007 -0.00030 -0.00003 0.00001 0.00106 Z8 0.00001 -0.00004 0.00030 -0.00015 0.00003 X9 0.00023 -0.00020 0.00129 0.00040 0.00006 Y9 0.00000 0.00010 0.00022 0.00008 -0.00030 Z9 -0.00066 0.00012 0.00000 -0.00012 0.00005 Z7 X8 Y8 Z8 X9 Z7 0.12691 X8 0.00176 0.04953 Y8 0.00008 0.00189 0.00688 Z8 -0.00055 -0.01696 0.02997 0.35918 X9 0.00018 0.00415 0.00050 0.00464 0.27584 Y9 0.00006 -0.00177 0.00204 -0.00038 0.03748 Z9 0.00005 -0.02237 -0.00301 -0.00824 0.14021 Y9 Z9 Y9 0.00620 Z9 0.02563 0.13381 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 19.51842 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 38 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00858 -0.00005 -0.00004 -0.00031 -0.00035 0.00823 Y1 0.00091 0.00003 0.00010 0.00001 0.00011 0.00101 Z1 0.00353 0.00001 0.00004 -0.00016 -0.00012 0.00340 X2 0.00614 -0.00015 0.00000 0.00001 0.00001 0.00615 Y2 -0.00235 0.00002 0.00009 -0.00019 -0.00010 -0.00245 Z2 2.81897 0.00003 -0.00025 0.00064 0.00039 2.81936 X3 2.51957 -0.00028 -0.00050 0.00053 0.00003 2.51960 Y3 0.00357 0.00007 0.00012 0.00051 0.00062 0.00419 Z3 -1.26994 -0.00029 -0.00027 0.00008 -0.00019 -1.27013 X4 -1.11674 0.00003 -0.00017 0.00054 0.00037 -1.11637 Y4 -1.63924 -0.00002 0.00000 -0.00038 -0.00038 -1.63961 Z4 -0.69783 0.00000 0.00034 -0.00059 -0.00025 -0.69808 X5 -1.12475 0.00002 -0.00019 -0.00017 -0.00036 -1.12510 Y5 1.64176 0.00002 -0.00010 0.00020 0.00010 1.64186 Z5 -0.68335 -0.00003 -0.00015 0.00021 0.00006 -0.68329 X6 1.74416 0.00072 0.00515 -0.00480 0.00035 1.74452 Y6 -0.25411 0.00046 0.00886 -0.01424 -0.00538 -0.25949 Z6 3.89596 -0.00005 0.00202 -0.00573 -0.00371 3.89225 X7 -1.76947 -0.00015 -0.00321 0.00566 0.00246 -1.76701 Y7 0.16662 -0.00035 -0.00614 0.00949 0.00334 0.16996 Z7 3.85020 0.00017 0.00178 -0.00136 0.00043 3.85062 X8 2.63770 0.00005 -0.00064 0.00167 0.00103 2.63873 Y8 -0.16474 0.00045 0.00679 -0.00973 -0.00294 -0.16768 Z8 -3.32192 0.00013 -0.00242 0.00446 0.00204 -3.31988 X9 4.26289 0.00100 0.00554 -0.00563 -0.00008 4.26280 Y9 0.26219 -0.00098 -0.01303 0.01074 -0.00229 0.25990 Z9 -0.20705 0.00064 0.00423 -0.00372 0.00051 -0.20655 Item Value Threshold Pt 5 Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.005381 0.001800 NO RMS Displacement 0.001730 0.001200 NO Predicted change in energy=-1.812904D-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 16:06:51 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 0.004354 0.000537 0.001801 2 2 C 0 0.003253 -0.001296 1.491943 3 3 C 0 1.333315 0.002218 -0.672123 4 4 H 0 -0.590755 -0.867647 -0.369408 5 5 H 0 -0.595379 0.868836 -0.361580 6 6 H 0 0.923158 -0.137318 2.059692 7 7 H 0 -0.935063 0.089940 2.037662 8 8 H 0 1.396354 -0.088734 -1.756806 9 9 H 0 2.255778 0.137536 -0.109300 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004354 0.000537 0.001801 2 6 0 0.003253 -0.001296 1.491943 3 6 0 1.333315 0.002218 -0.672123 4 1 0 -0.590755 -0.867647 -0.369408 5 1 0 -0.595379 0.868836 -0.361580 6 1 0 0.923158 -0.137318 2.059692 7 1 0 -0.935063 0.089940 2.037662 8 1 0 1.396354 -0.088734 -1.756806 9 1 0 2.255778 0.137536 -0.109300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490144 0.000000 3 C 1.490072 2.540129 0.000000 4 H 1.116106 2.137296 2.133154 0.000000 5 H 1.116096 2.133316 2.137130 1.736506 0.000000 6 H 2.257901 1.089526 2.765955 2.953953 3.029993 7 H 2.243931 1.089298 3.534992 2.613332 2.545275 8 H 2.244623 3.535923 1.090314 2.545620 2.613541 9 H 2.258323 2.767151 1.089045 3.029983 2.954242 6 7 8 9 6 H 0.000000 7 H 1.872196 0.000000 8 H 3.846028 4.457064 0.000000 9 H 2.560458 3.846190 1.871920 0.000000 Interatomic angles: C2-C1-C3=116.9322 C2-C1-H4=109.3442 C3-C1-H4=109.0264 C2-H4-C3= 72.9989 C2-C1-H5=109.0348 C3-C1-H5=109.3367 C2-H5-C3= 72.999 H4-C1-H5=102.1437 C2-H5-H4= 66.1275 C3-H4-H5= 66.1254 C1-C2-H6=121.3743 C3-C1-H6= 92.8287 C3-C2-H6= 90.1158 H4-C1-H6=118.2041 H4-C2-H6=129.6331 H4-C3-H6= 72.8735 H5-C1-H6=124.2568 H5-C2-H6=137.7825 H5-C3-H6= 75.1148 H5-H4-H6= 75.5476 C1-C2-H7=120.1003 C3-C1-H7=141.5984 C3-C2-H7=151.3709 H4-C1-H7= 96.2877 H4-C2-H7=103.347 C3-H4-H7= 95.7463 H5-C1-H7= 92.2601 H5-C2-H7= 99.1719 C3-H5-H7= 97.6615 H4-H5-H7= 72.4578 C1-H7-H6= 65.815 H6-C2-H7=118.4692 C3-H6-H7= 97.437 H4-H7-H6= 80.5372 H5-H7-H6= 85.1687 C2-C1-H8=141.6176 C1-C3-H8=120.0935 C2-C3-H8=151.3674 H4-C1-H8= 92.2437 C2-H4-H8= 97.6817 H4-C3-H8= 99.1669 H5-C1-H8= 96.2629 C2-H5-H8= 95.7702 H5-C3-H8=103.3302 H5-H4-H8= 72.4558 H6-C1-H8=117.3412 H6-C3-H8=170.7234 H6-H4-H8= 88.4222 H7-C1-H8=166.4182 H7-H4-H8=119.5197 H7-H5-H8=119.5248 C2-C1-H9= 92.8664 C1-C3-H9=121.4569 C2-C3-H9= 90.1952 H4-C1-H9=124.2218 H4-C2-H9= 75.0856 H4-C3-H9=137.8461 H5-C1-H9=118.1964 H5-C2-H9= 72.854 H5-C3-H9=129.7132 H4-H5-H9= 75.5388 H6-C1-H9= 69.0752 C2-H6-H9= 89.118 C3-H9-H6= 89.0604 H4-H6-H9= 66.2142 H5-H9-H6= 66.2098 H7-C1-H9=117.3604 H7-C2-H9=170.7131 H7-H5-H9= 88.4271 H7-H6-H9=119.5761 C1-H8-H9= 65.8179 C2-H9-H8= 97.4404 H8-C3-H9=118.3936 H4-H8-H9= 85.1639 H5-H8-H9= 80.5463 H6-H9-H8=119.5794 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.3218966 9.4380222 7.9477804 Leave Link 202 at Fri Mar 20 16:06:53 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 69.0949353142 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 16:06:54 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 16:06:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 16:06:57 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= -117.833404616082 Leave Link 401 at Fri Mar 20 16:06:58 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= -117.803147067026 DIIS: error= 8.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803147067026 IErMin= 1 ErrMin= 8.30D-05 ErrMax= 8.30D-05 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 3.92D-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=2.91D-05 MaxDP=6.15D-04 OVMax= 7.15D-04 Cycle 2 Pass 0 IDiag 1: E= -117.803149080909 Delta-E= -0.000002013883 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803149080909 IErMin= 2 ErrMin= 1.80D-05 ErrMax= 1.80D-05 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 3.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-02 0.101D+01 Coeff: -0.868D-02 0.101D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.40D-06 MaxDP=1.17D-04 DE=-2.01D-06 OVMax= 1.85D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -117.803176353362 Delta-E= -0.000027272454 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803176353362 IErMin= 1 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 1.40D-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= 0.155 Goal= None Shift= 0.000 RMSDP=6.40D-06 MaxDP=1.17D-04 DE=-2.73D-05 OVMax= 1.02D-04 Cycle 4 Pass 1 IDiag 1: E= -117.803176356653 Delta-E= -0.000000003291 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803176356653 IErMin= 1 ErrMin= 1.70D-05 ErrMax= 1.90D-05 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D+00 0.487D+00 Coeff: 0.513D+00 0.487D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=5.18D-05 DE=-3.29D-09 OVMax= 5.11D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803176395738 Delta-E= -0.000000039085 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803176395738 IErMin= 3 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.427D-01 0.968D+00 Coeff: -0.107D-01 0.427D-01 0.968D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=7.44D-06 DE=-3.91D-08 OVMax= 1.12D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803176396238 Delta-E= -0.000000000499 Rises=F Damp=F DIIS: error= 9.40D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803176396238 IErMin= 4 ErrMin= 9.40D-07 ErrMax= 9.40D-07 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-01-0.251D-01 0.350D+00 0.722D+00 Coeff: -0.462D-01-0.251D-01 0.350D+00 0.722D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=3.38D-06 DE=-4.99D-10 OVMax= 4.28D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803176396333 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803176396333 IErMin= 5 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01-0.135D-01 0.105D-01 0.246D+00 0.772D+00 Coeff: -0.149D-01-0.135D-01 0.105D-01 0.246D+00 0.772D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.38D-08 MaxDP=1.18D-06 DE=-9.56D-11 OVMax= 1.54D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803176396344 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803176396344 IErMin= 6 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 3.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.830D-03-0.516D-01-0.294D-01 0.259D+00 0.820D+00 Coeff: 0.212D-02-0.830D-03-0.516D-01-0.294D-01 0.259D+00 0.820D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=3.60D-07 DE=-1.12D-11 OVMax= 4.93D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803176396345 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803176396345 IErMin= 7 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 4.51D-14 BMatP= 3.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.812D-03-0.386D-04-0.136D-01-0.116D-01 0.528D-01 0.221D+00 Coeff-Com: 0.751D+00 Coeff: 0.812D-03-0.386D-04-0.136D-01-0.116D-01 0.528D-01 0.221D+00 Coeff: 0.751D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.11D-09 MaxDP=3.62D-08 DE=-1.08D-12 OVMax= 4.79D-08 SCF Done: E(UB+HF-LYP) = -117.803176396 A.U. after 9 cycles Convg = 0.2107D-08 -V/T = 2.0084 S**2 = 0.9849 KE= 1.168208681141D+02 PE=-4.103300446770D+02 EE= 1.066110648524D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9849, after 0.0521 Leave Link 502 at Fri Mar 20 16:07:15 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 16:07:16 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 16:07:18 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 16:07:19 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 16:08:24 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. 10 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.51D-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 32.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 16:09:20 2009, MaxMem= 157286400 cpu: 55.7 (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 16:09:22 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 16:09:23 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 16:10:16 2009, MaxMem= 157286400 cpu: 51.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.30681860D-01 1.30223865D-06-8.01225809D-02 Polarizability= 3.60282453D+01-2.78273646D-01 2.20243472D+01 -2.67924126D+00 4.47018494D-01 3.87522859D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079376 0.000016536 0.000040574 2 6 -0.000153973 0.000077595 -0.002261841 3 6 -0.002228058 -0.000188642 -0.000094883 4 1 -0.000016822 0.000021530 -0.000001344 5 1 -0.000024705 -0.000024520 0.000001332 6 1 0.001789525 -0.000380654 0.001198744 7 1 -0.001545036 0.000231849 0.000882994 8 1 -0.000005313 -0.000179788 -0.001108519 9 1 0.002105005 0.000426095 0.001342944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261841 RMS 0.000978411 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000079( 1) 0.000017( 10) 0.000041( 19) 2 C -0.000154( 2) 0.000078( 11) -0.002262( 20) 3 C -0.002228( 3) -0.000189( 12) -0.000095( 21) 4 H -0.000017( 4) 0.000022( 13) -0.000001( 22) 5 H -0.000025( 5) -0.000025( 14) 0.000001( 23) 6 H 0.001790( 6) -0.000381( 15) 0.001199( 24) 7 H -0.001545( 7) 0.000232( 16) 0.000883( 25) 8 H -0.000005( 8) -0.000180( 17) -0.001109( 26) 9 H 0.002105( 9) 0.000426( 18) 0.001343( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.002261841 RMS 0.000978411 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.479629D+00 2 -0.924201D-04 0.422730D+00 3 -0.704057D-02 0.757633D-04 0.486858D+00 4 -0.777028D-01 0.409523D-02 -0.122361D-02 0.631619D+00 5 0.605984D-02 -0.391997D-01 0.902956D-03 -0.718280D-01 0.517913D-01 6 0.689086D-02 0.198093D-02 -0.236748D+00 0.133638D-02 -0.816179D-02 7 -0.202082D+00 -0.362490D-02 0.698253D-01 -0.419300D-02 -0.739835D-03 8 -0.350254D-02 -0.391718D-01 -0.495545D-02 0.174930D-02 0.177844D-02 9 0.618006D-01 -0.273213D-02 -0.112354D+00 0.339310D-01 -0.157352D-02 10 -0.990878D-01 -0.101117D+00 -0.356975D-01 0.268401D-03 -0.333102D-03 11 -0.981546D-01 -0.176322D+00 -0.585534D-01 0.178003D-02 0.324940D-02 12 -0.387756D-01 -0.639692D-01 -0.623765D-01 -0.158399D-01 -0.186867D-01 13 -0.997989D-01 0.102646D+00 -0.383457D-01 -0.310968D-04 0.108798D-02 14 0.964814D-01 -0.176384D+00 0.612897D-01 -0.107855D-02 0.227332D-02 15 -0.353895D-01 0.615090D-01 -0.616527D-01 -0.181936D-01 0.196945D-01 16 0.337628D-02 0.409026D-03 0.469607D-02 -0.268259D+00 0.374112D-01 17 -0.121352D-02 0.576021D-02 -0.781209D-03 0.391297D-01 -0.105473D-01 18 -0.211559D-01 0.396318D-02 -0.764989D-02 -0.129505D+00 0.196427D-01 19 0.370478D-02 -0.551215D-03 -0.530039D-02 -0.277842D+00 0.277848D-01 20 -0.270169D-03 -0.156585D-02 0.746080D-03 0.268017D-01 -0.978043D-02 21 0.265557D-01 -0.186487D-02 -0.680238D-02 0.125706D+00 -0.116894D-01 22 0.394234D-02 0.189861D-02 0.264334D-01 -0.546228D-02 0.366923D-03 23 -0.538877D-03 -0.156043D-02 0.558291D-03 -0.185685D-03 0.899577D-03 24 -0.541735D-02 -0.352593D-03 -0.702630D-02 0.282256D-02 -0.209892D-03 25 -0.119809D-01 -0.366342D-02 -0.133469D-01 0.160318D-02 0.190229D-03 26 0.123083D-02 0.571403D-02 0.717270D-03 -0.463749D-03 -0.464610D-03 27 0.125318D-01 0.138998D-02 0.775096D-02 0.966464D-03 0.811051D-04 6 7 8 9 10 6 0.548396D+00 7 0.381044D-02 0.567700D+00 8 -0.571535D-04 0.396289D-01 0.518157D-01 9 -0.233415D-01 0.349867D-01 0.599690D-01 0.611067D+00 10 -0.378919D-02 -0.222436D-01 -0.180486D-01 -0.698094D-02 0.116115D+00 11 -0.301554D-02 -0.265381D-03 0.228612D-02 0.131704D-02 0.107300D+00 12 -0.186647D-01 0.835562D-02 0.792545D-02 0.496329D-02 0.421504D-01 13 -0.289654D-02 -0.227210D-01 0.168136D-01 -0.423752D-02 0.713586D-02 14 0.825367D-03 0.191741D-02 0.324418D-02 -0.293954D-02 0.117448D-01 15 -0.172345D-01 0.787070D-02 -0.815413D-02 0.431731D-02 0.291315D-02 16 -0.131514D+00 0.144558D-02 -0.167591D-03 0.101360D-02 -0.378224D-04 17 0.204690D-01 0.478134D-03 -0.448562D-03 0.263939D-03 -0.545909D-04 18 -0.130220D+00 -0.235400D-02 -0.127156D-03 0.229654D-02 -0.676653D-03 19 0.128523D+00 0.485618D-03 0.220615D-04 -0.197020D-03 0.233830D-03 20 -0.116337D-01 0.175169D-03 0.900107D-03 0.120337D-03 0.183894D-03 21 -0.124880D+00 -0.292462D-02 -0.421344D-03 -0.540807D-02 -0.304427D-03 22 0.880599D-04 -0.537810D-01 -0.211239D-02 0.119241D-01 0.925322D-03 23 -0.104088D-03 -0.173128D-02 -0.100794D-01 -0.288050D-01 0.913324D-03 24 0.540802D-03 0.147471D-01 -0.297135D-01 -0.346807D+00 0.202567D-03 25 -0.244873D-02 -0.264610D+00 -0.343827D-01 -0.132241D+00 -0.330912D-02 26 -0.303048D-03 -0.358382D-01 -0.103249D-01 -0.256201D-01 -0.588992D-03 27 0.215211D-02 -0.134317D+00 -0.244657D-01 -0.134733D+00 0.218254D-02 11 12 13 14 15 11 0.199033D+00 12 0.667769D-01 0.741636D-01 13 -0.117200D-01 0.276755D-02 0.116635D+00 14 -0.266653D-01 0.719100D-02 -0.107951D+00 0.199109D+00 15 -0.724231D-02 0.426346D-02 0.418760D-01 -0.657234D-01 0.736164D-01 16 0.515060D-03 0.270434D-03 0.207304D-03 -0.102057D-02 0.395265D-03 17 -0.166085D-02 -0.320892D-03 0.247913D-03 -0.118647D-02 0.522434D-03 18 0.328196D-03 -0.276950D-02 -0.744331D-03 -0.529906D-03 -0.403797D-02 19 0.451255D-04 0.490823D-03 0.451547D-03 -0.187524D-04 0.445356D-03 20 0.586785D-03 0.723766D-03 -0.716148D-03 0.681143D-03 -0.665720D-03 21 -0.518055D-03 0.475716D-03 -0.231811D-03 0.483749D-03 0.960802D-03 22 -0.436776D-03 -0.456830D-03 0.491821D-03 0.449329D-03 -0.428754D-03 23 0.675932D-03 0.346337D-03 -0.727802D-03 0.583983D-03 0.158417D-03 24 0.240404D-03 0.461684D-03 0.364844D-03 -0.280764D-03 0.202602D-03 25 0.936237D-03 0.103743D-02 -0.237093D-02 -0.524066D-03 0.511460D-03 26 -0.118301D-02 0.133266D-04 0.319468D-03 -0.165586D-02 -0.987106D-04 27 0.666716D-03 -0.517035D-03 0.144756D-02 -0.316143D-03 -0.435374D-03 16 17 18 19 20 16 0.275709D+00 17 -0.395007D-01 0.627086D-02 18 0.139582D+00 -0.216632D-01 0.133298D+00 19 -0.128202D-01 0.120080D-02 0.132546D-01 0.285114D+00 20 0.241825D-02 0.201878D-02 -0.179868D-02 -0.285742D-01 0.639923D-02 21 -0.137953D-01 0.143463D-02 0.878104D-02 -0.136950D+00 0.124357D-01 22 0.146324D-03 -0.856159D-04 0.310766D-03 0.272705D-03 -0.812886D-04 23 -0.703922D-04 -0.302479D-03 -0.355945D-04 0.134123D-04 0.106358D-02 24 0.110621D-04 -0.456105D-04 0.303098D-03 -0.147847D-03 0.269347D-04 25 0.232299D-03 -0.202122D-03 0.128843D-02 0.399992D-03 0.627927D-04 26 0.571850D-05 0.957879D-04 0.220426D-03 0.780142D-04 -0.303347D-03 27 -0.658620D-03 0.120866D-03 0.000000D+00 -0.118354D-03 0.452925D-04 21 22 23 24 25 21 0.127371D+00 22 0.176333D-02 0.493139D-01 23 0.835303D-04 0.182005D-02 0.666732D-02 24 -0.547594D-03 -0.172306D-01 0.307614D-01 0.361120D+00 25 0.181922D-03 0.415088D-02 0.507256D-03 0.464768D-02 0.275885D+00 26 0.560356D-04 -0.181884D-02 0.205187D-02 -0.426421D-03 0.370758D-01 27 0.500257D-04 -0.224034D-01 -0.296326D-02 -0.824674D-02 0.140369D+00 26 27 26 0.607001D-02 27 0.254412D-01 0.133980D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.479629D+00 2 -0.777028D-01 0.631619D+00 3 -0.202082D+00 -0.419300D-02 0.567700D+00 4 -0.990878D-01 0.268401D-03 -0.222436D-01 0.116115D+00 5 -0.997989D-01 -0.310968D-04 -0.227210D-01 0.713586D-02 0.116635D+00 6 0.337628D-02 -0.268259D+00 0.144558D-02 -0.378224D-04 0.207304D-03 7 0.370478D-02 -0.277842D+00 0.485618D-03 0.233830D-03 0.451547D-03 8 0.394234D-02 -0.546228D-02 -0.537810D-01 0.925322D-03 0.491821D-03 9 -0.119809D-01 0.160318D-02 -0.264610D+00 -0.330912D-02 -0.237093D-02 10 -0.924201D-04 0.409523D-02 -0.362490D-02 -0.101117D+00 0.102646D+00 11 0.605984D-02 -0.718280D-01 -0.739835D-03 -0.333102D-03 0.108798D-02 12 -0.350254D-02 0.174930D-02 0.396289D-01 -0.180486D-01 0.168136D-01 13 -0.981546D-01 0.178003D-02 -0.265381D-03 0.107300D+00 -0.117200D-01 14 0.964814D-01 -0.107855D-02 0.191741D-02 0.117448D-01 -0.107951D+00 15 -0.121352D-02 0.391297D-01 0.478134D-03 -0.545909D-04 0.247913D-03 16 -0.270169D-03 0.268017D-01 0.175169D-03 0.183894D-03 -0.716148D-03 17 -0.538877D-03 -0.185685D-03 -0.173128D-02 0.913324D-03 -0.727802D-03 18 0.123083D-02 -0.463749D-03 -0.358382D-01 -0.588992D-03 0.319468D-03 19 -0.704057D-02 -0.122361D-02 0.698253D-01 -0.356975D-01 -0.383457D-01 20 0.689086D-02 0.133638D-02 0.381044D-02 -0.378919D-02 -0.289654D-02 21 0.618006D-01 0.339310D-01 0.349867D-01 -0.698094D-02 -0.423752D-02 22 -0.387756D-01 -0.158399D-01 0.835562D-02 0.421504D-01 0.276755D-02 23 -0.353895D-01 -0.181936D-01 0.787070D-02 0.291315D-02 0.418760D-01 24 -0.211559D-01 -0.129505D+00 -0.235400D-02 -0.676653D-03 -0.744331D-03 25 0.265557D-01 0.125706D+00 -0.292462D-02 -0.304427D-03 -0.231811D-03 26 -0.541735D-02 0.282256D-02 0.147471D-01 0.202567D-03 0.364844D-03 27 0.125318D-01 0.966464D-03 -0.134317D+00 0.218254D-02 0.144756D-02 6 7 8 9 10 6 0.275709D+00 7 -0.128202D-01 0.285114D+00 8 0.146324D-03 0.272705D-03 0.493139D-01 9 0.232299D-03 0.399992D-03 0.415088D-02 0.275885D+00 10 0.409026D-03 -0.551215D-03 0.189861D-02 -0.366342D-02 0.422730D+00 11 0.374112D-01 0.277848D-01 0.366923D-03 0.190229D-03 -0.391997D-01 12 -0.167591D-03 0.220615D-04 -0.211239D-02 -0.343827D-01 -0.391718D-01 13 0.515060D-03 0.451255D-04 -0.436776D-03 0.936237D-03 -0.176322D+00 14 -0.102057D-02 -0.187524D-04 0.449329D-03 -0.524066D-03 -0.176384D+00 15 -0.395007D-01 0.120080D-02 -0.856159D-04 -0.202122D-03 0.576021D-02 16 0.241825D-02 -0.285742D-01 -0.812886D-04 0.627927D-04 -0.156585D-02 17 -0.703922D-04 0.134123D-04 0.182005D-02 0.507256D-03 -0.156043D-02 18 0.571850D-05 0.780142D-04 -0.181884D-02 0.370758D-01 0.571403D-02 19 0.469607D-02 -0.530039D-02 0.264334D-01 -0.133469D-01 0.757633D-04 20 -0.131514D+00 0.128523D+00 0.880599D-04 -0.244873D-02 0.198093D-02 21 0.101360D-02 -0.197020D-03 0.119241D-01 -0.132241D+00 -0.273213D-02 22 0.270434D-03 0.490823D-03 -0.456830D-03 0.103743D-02 -0.639692D-01 23 0.395265D-03 0.445356D-03 -0.428754D-03 0.511460D-03 0.615090D-01 24 0.139582D+00 0.132546D-01 0.310766D-03 0.128843D-02 0.396318D-02 25 -0.137953D-01 -0.136950D+00 0.176333D-02 0.181922D-03 -0.186487D-02 26 0.110621D-04 -0.147847D-03 -0.172306D-01 0.464768D-02 -0.352593D-03 27 -0.658620D-03 -0.118354D-03 -0.224034D-01 0.140369D+00 0.138998D-02 11 12 13 14 15 11 0.517913D-01 12 0.177844D-02 0.518157D-01 13 0.324940D-02 0.228612D-02 0.199033D+00 14 0.227332D-02 0.324418D-02 -0.266653D-01 0.199109D+00 15 -0.105473D-01 -0.448562D-03 -0.166085D-02 -0.118647D-02 0.627086D-02 16 -0.978043D-02 0.900107D-03 0.586785D-03 0.681143D-03 0.201878D-02 17 0.899577D-03 -0.100794D-01 0.675932D-03 0.583983D-03 -0.302479D-03 18 -0.464610D-03 -0.103249D-01 -0.118301D-02 -0.165586D-02 0.957879D-04 19 0.902956D-03 -0.495545D-02 -0.585534D-01 0.612897D-01 -0.781209D-03 20 -0.816179D-02 -0.571535D-04 -0.301554D-02 0.825367D-03 0.204690D-01 21 -0.157352D-02 0.599690D-01 0.131704D-02 -0.293954D-02 0.263939D-03 22 -0.186867D-01 0.792545D-02 0.667769D-01 0.719100D-02 -0.320892D-03 23 0.196945D-01 -0.815413D-02 -0.724231D-02 -0.657234D-01 0.522434D-03 24 0.196427D-01 -0.127156D-03 0.328196D-03 -0.529906D-03 -0.216632D-01 25 -0.116894D-01 -0.421344D-03 -0.518055D-03 0.483749D-03 0.143463D-02 26 -0.209892D-03 -0.297135D-01 0.240404D-03 -0.280764D-03 -0.456105D-04 27 0.811051D-04 -0.244657D-01 0.666716D-03 -0.316143D-03 0.120866D-03 16 17 18 19 20 16 0.639923D-02 17 0.106358D-02 0.666732D-02 18 -0.303347D-03 0.205187D-02 0.607001D-02 19 0.746080D-03 0.558291D-03 0.717270D-03 0.486858D+00 20 -0.116337D-01 -0.104088D-03 -0.303048D-03 -0.236748D+00 0.548396D+00 21 0.120337D-03 -0.288050D-01 -0.256201D-01 -0.112354D+00 -0.233415D-01 22 0.723766D-03 0.346337D-03 0.133266D-04 -0.623765D-01 -0.186647D-01 23 -0.665720D-03 0.158417D-03 -0.987106D-04 -0.616527D-01 -0.172345D-01 24 -0.179868D-02 -0.355945D-04 0.220426D-03 -0.764989D-02 -0.130220D+00 25 0.124357D-01 0.835303D-04 0.560356D-04 -0.680238D-02 -0.124880D+00 26 0.269347D-04 0.307614D-01 -0.426421D-03 -0.702630D-02 0.540802D-03 27 0.452925D-04 -0.296326D-02 0.254412D-01 0.775096D-02 0.215211D-02 21 22 23 24 25 21 0.611067D+00 22 0.496329D-02 0.741636D-01 23 0.431731D-02 0.426346D-02 0.736164D-01 24 0.229654D-02 -0.276950D-02 -0.403797D-02 0.133298D+00 25 -0.540807D-02 0.475716D-03 0.960802D-03 0.878104D-02 0.127371D+00 26 -0.346807D+00 0.461684D-03 0.202602D-03 0.303098D-03 -0.547594D-03 27 -0.134733D+00 -0.517035D-03 -0.435374D-03 0.000000D+00 0.500257D-04 26 27 26 0.361120D+00 27 -0.824674D-02 0.133980D+00 Leave Link 716 at Fri Mar 20 16:10:17 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 0.47963 Y1 -0.00009 0.42273 Z1 -0.00704 0.00008 0.48686 X2 -0.07770 0.00410 -0.00122 0.63162 Y2 0.00606 -0.03920 0.00090 -0.07183 0.05179 Z2 0.00689 0.00198 -0.23675 0.00134 -0.00816 X3 -0.20208 -0.00362 0.06983 -0.00419 -0.00074 Y3 -0.00350 -0.03917 -0.00496 0.00175 0.00178 Z3 0.06180 -0.00273 -0.11235 0.03393 -0.00157 X4 -0.09909 -0.10112 -0.03570 0.00027 -0.00033 Y4 -0.09815 -0.17632 -0.05855 0.00178 0.00325 Z4 -0.03878 -0.06397 -0.06238 -0.01584 -0.01869 X5 -0.09980 0.10265 -0.03835 -0.00003 0.00109 Y5 0.09648 -0.17638 0.06129 -0.00108 0.00227 Z5 -0.03539 0.06151 -0.06165 -0.01819 0.01969 X6 0.00338 0.00041 0.00470 -0.26826 0.03741 Y6 -0.00121 0.00576 -0.00078 0.03913 -0.01055 Z6 -0.02116 0.00396 -0.00765 -0.12950 0.01964 X7 0.00370 -0.00055 -0.00530 -0.27784 0.02778 Y7 -0.00027 -0.00157 0.00075 0.02680 -0.00978 Z7 0.02656 -0.00186 -0.00680 0.12571 -0.01169 X8 0.00394 0.00190 0.02643 -0.00546 0.00037 Y8 -0.00054 -0.00156 0.00056 -0.00019 0.00090 Z8 -0.00542 -0.00035 -0.00703 0.00282 -0.00021 X9 -0.01198 -0.00366 -0.01335 0.00160 0.00019 Y9 0.00123 0.00571 0.00072 -0.00046 -0.00046 Z9 0.01253 0.00139 0.00775 0.00097 0.00008 Z2 X3 Y3 Z3 X4 Z2 0.54840 X3 0.00381 0.56770 Y3 -0.00006 0.03963 0.05182 Z3 -0.02334 0.03499 0.05997 0.61107 X4 -0.00379 -0.02224 -0.01805 -0.00698 0.11611 Y4 -0.00302 -0.00027 0.00229 0.00132 0.10730 Z4 -0.01866 0.00836 0.00793 0.00496 0.04215 X5 -0.00290 -0.02272 0.01681 -0.00424 0.00714 Y5 0.00083 0.00192 0.00324 -0.00294 0.01174 Z5 -0.01723 0.00787 -0.00815 0.00432 0.00291 X6 -0.13151 0.00145 -0.00017 0.00101 -0.00004 Y6 0.02047 0.00048 -0.00045 0.00026 -0.00005 Z6 -0.13022 -0.00235 -0.00013 0.00230 -0.00068 X7 0.12852 0.00049 0.00002 -0.00020 0.00023 Y7 -0.01163 0.00018 0.00090 0.00012 0.00018 Z7 -0.12488 -0.00292 -0.00042 -0.00541 -0.00030 X8 0.00009 -0.05378 -0.00211 0.01192 0.00093 Y8 -0.00010 -0.00173 -0.01008 -0.02881 0.00091 Z8 0.00054 0.01475 -0.02971 -0.34681 0.00020 X9 -0.00245 -0.26461 -0.03438 -0.13224 -0.00331 Y9 -0.00030 -0.03584 -0.01032 -0.02562 -0.00059 Z9 0.00215 -0.13432 -0.02447 -0.13473 0.00218 Y4 Z4 X5 Y5 Z5 Y4 0.19903 Z4 0.06678 0.07416 X5 -0.01172 0.00277 0.11664 Y5 -0.02667 0.00719 -0.10795 0.19911 Z5 -0.00724 0.00426 0.04188 -0.06572 0.07362 X6 0.00052 0.00027 0.00021 -0.00102 0.00040 Y6 -0.00166 -0.00032 0.00025 -0.00119 0.00052 Z6 0.00033 -0.00277 -0.00074 -0.00053 -0.00404 X7 0.00005 0.00049 0.00045 -0.00002 0.00045 Y7 0.00059 0.00072 -0.00072 0.00068 -0.00067 Z7 -0.00052 0.00048 -0.00023 0.00048 0.00096 X8 -0.00044 -0.00046 0.00049 0.00045 -0.00043 Y8 0.00068 0.00035 -0.00073 0.00058 0.00016 Z8 0.00024 0.00046 0.00036 -0.00028 0.00020 X9 0.00094 0.00104 -0.00237 -0.00052 0.00051 Y9 -0.00118 0.00001 0.00032 -0.00166 -0.00010 Z9 0.00067 -0.00052 0.00145 -0.00032 -0.00044 X6 Y6 Z6 X7 Y7 X6 0.27571 Y6 -0.03950 0.00627 Z6 0.13958 -0.02166 0.13330 X7 -0.01282 0.00120 0.01325 0.28511 Y7 0.00242 0.00202 -0.00180 -0.02857 0.00640 Z7 -0.01380 0.00143 0.00878 -0.13695 0.01244 X8 0.00015 -0.00009 0.00031 0.00027 -0.00008 Y8 -0.00007 -0.00030 -0.00004 0.00001 0.00106 Z8 0.00001 -0.00005 0.00030 -0.00015 0.00003 X9 0.00023 -0.00020 0.00129 0.00040 0.00006 Y9 0.00001 0.00010 0.00022 0.00008 -0.00030 Z9 -0.00066 0.00012 0.00000 -0.00012 0.00005 Z7 X8 Y8 Z8 X9 Z7 0.12737 X8 0.00176 0.04931 Y8 0.00008 0.00182 0.00667 Z8 -0.00055 -0.01723 0.03076 0.36112 X9 0.00018 0.00415 0.00051 0.00465 0.27588 Y9 0.00006 -0.00182 0.00205 -0.00043 0.03708 Z9 0.00005 -0.02240 -0.00296 -0.00825 0.14037 Y9 Z9 Y9 0.00607 Z9 0.02544 0.13398 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 143.49254 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 45 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00823 0.00003 0.00041 -0.00035 0.00006 0.00829 Y1 0.00101 0.00003 -0.00013 0.00027 0.00014 0.00115 Z1 0.00340 0.00005 0.00014 -0.00007 0.00007 0.00348 X2 0.00615 -0.00007 -0.00001 0.00007 0.00006 0.00621 Y2 -0.00245 0.00004 0.00011 -0.00010 0.00002 -0.00243 Z2 2.81936 -0.00021 -0.00045 -0.00002 -0.00047 2.81890 X3 2.51960 -0.00026 -0.00003 -0.00049 -0.00051 2.51909 Y3 0.00419 -0.00004 -0.00073 0.00072 -0.00001 0.00418 Z3 -1.27013 -0.00005 0.00022 -0.00035 -0.00012 -1.27025 X4 -1.11637 0.00000 -0.00044 0.00018 -0.00025 -1.11662 Y4 -1.63961 0.00001 0.00044 -0.00024 0.00020 -1.63941 Z4 -0.69808 0.00002 0.00030 0.00001 0.00031 -0.69777 X5 -1.12510 0.00003 0.00042 -0.00061 -0.00019 -1.12529 Y5 1.64186 -0.00001 -0.00012 -0.00001 -0.00013 1.64173 Z5 -0.68329 -0.00005 -0.00008 -0.00005 -0.00013 -0.68342 X6 1.74452 0.00086 -0.00047 0.00517 0.00469 1.74921 Y6 -0.25949 0.00090 0.00641 0.00158 0.00799 -0.25150 Z6 3.89225 0.00038 0.00432 -0.00078 0.00354 3.89580 X7 -1.76701 -0.00069 -0.00284 -0.00116 -0.00401 -1.77102 Y7 0.16996 -0.00062 -0.00399 -0.00160 -0.00559 0.16438 Z7 3.85062 0.00041 -0.00053 0.00236 0.00183 3.85246 X8 2.63873 -0.00001 -0.00121 0.00026 -0.00096 2.63777 Y8 -0.16768 0.00070 0.00352 0.00306 0.00658 -0.16110 Z8 -3.31988 -0.00057 -0.00237 -0.00096 -0.00334 -3.32322 X9 4.26280 0.00085 0.00003 0.00533 0.00535 4.26816 Y9 0.25990 -0.00106 0.00261 -0.01341 -0.01081 0.24910 Z9 -0.20655 0.00052 -0.00064 0.00461 0.00397 -0.20258 Item Value Threshold Pt 5 Converged? Maximum Force 0.001057 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.010807 0.001800 NO RMS Displacement 0.003684 0.001200 NO Predicted change in energy=-1.500376D-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 16:10:19 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 0.004386 0.000611 0.001839 2 2 C 0 0.003286 -0.001285 1.491695 3 3 C 0 1.333044 0.002212 -0.672187 4 4 H 0 -0.590889 -0.867540 -0.369244 5 5 H 0 -0.595479 0.868766 -0.361649 6 6 H 0 0.925642 -0.133089 2.061566 7 7 H 0 -0.937184 0.086985 2.038632 8 8 H 0 1.395847 -0.085253 -1.758571 9 9 H 0 2.258611 0.131817 -0.107202 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004386 0.000611 0.001839 2 6 0 0.003286 -0.001285 1.491695 3 6 0 1.333044 0.002212 -0.672187 4 1 0 -0.590889 -0.867540 -0.369244 5 1 0 -0.595479 0.868766 -0.361649 6 1 0 0.925642 -0.133089 2.061566 7 1 0 -0.937184 0.086985 2.038632 8 1 0 1.395847 -0.085253 -1.758571 9 1 0 2.258611 0.131817 -0.107202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489858 0.000000 3 C 1.489847 2.539814 0.000000 4 H 1.116128 2.136946 2.133017 0.000000 5 H 1.116090 2.133166 2.136949 1.736329 0.000000 6 H 2.260324 1.092184 2.767253 2.957724 3.031418 7 H 2.245560 1.091519 3.536900 2.613217 2.547409 8 H 2.245569 3.537020 1.091707 2.547415 2.612838 9 H 2.260672 2.767793 1.092100 3.031012 2.958660 6 7 8 9 6 H 0.000000 7 H 1.875921 0.000000 8 H 3.849264 4.459983 0.000000 9 H 2.559402 3.849639 1.875767 0.000000 Interatomic angles: C2-C1-C3=116.941 C2-C1-H4=109.335 C3-C1-H4=109.0296 C2-H4-C3= 72.998 C2-C1-H5=109.0427 C3-C1-H5=109.3381 C2-H5-C3= 72.995 H4-C1-H5=102.1282 C2-H5-H4= 66.1211 C3-H4-H5= 66.1248 C1-C2-H6=121.4196 C3-C1-H6= 92.7998 C3-C2-H6= 90.1464 H4-C1-H6=118.3161 H4-C2-H6=129.8123 H4-C3-H6= 72.9603 H5-C1-H6=124.1837 H5-C2-H6=137.697 H5-C3-H6= 75.1318 H5-H4-H6= 75.4898 C1-C2-H7=120.1066 C3-C1-H7=141.6513 C3-C2-H7=151.3914 H4-C1-H7= 96.1915 H4-C2-H7=103.2718 C3-H4-H7= 95.8228 H5-C1-H7= 92.2993 H5-C2-H7= 99.2368 C3-H5-H7= 97.6738 H4-H5-H7= 72.3974 C1-H7-H6= 65.8078 H6-C2-H7=118.4212 C3-H6-H7= 97.376 H4-H7-H6= 80.6086 H5-H7-H6= 85.0849 C2-C1-H8=141.6612 C1-C3-H8=120.0943 C2-C3-H8=151.3828 H4-C1-H8= 92.2981 C2-H4-H8= 97.6782 H4-C3-H8= 99.239 H5-C1-H8= 96.1694 C2-H5-H8= 95.8346 H5-C3-H8=103.2391 H5-H4-H8= 72.3838 H6-C1-H8=117.3587 H6-C3-H8=170.9785 H6-H4-H8= 88.4005 H7-C1-H8=166.4967 H7-H4-H8=119.5848 H7-H5-H8=119.5996 C2-C1-H9= 92.8111 C1-C3-H9=121.4594 C2-C3-H9= 90.1791 H4-C1-H9=124.1199 H4-C2-H9= 75.1075 H4-C3-H9=137.6763 H5-C1-H9=118.3648 H5-C2-H9= 72.9747 H5-C3-H9=129.9073 H4-H5-H9= 75.4484 H6-C1-H9= 68.9594 C2-H6-H9= 89.1522 C3-H9-H6= 89.1234 H4-H6-H9= 66.1919 H5-H9-H6= 66.1872 H7-C1-H9=117.3629 H7-C2-H9=170.9886 H7-H5-H9= 88.391 H7-H6-H9=119.6483 C1-H8-H9= 65.8215 C2-H9-H8= 97.3665 H8-C3-H9=118.3964 H4-H8-H9= 85.073 H5-H8-H9= 80.6544 H6-H9-H8=119.6351 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.2853327 9.4379406 7.9451114 Leave Link 202 at Fri Mar 20 16:10:20 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 69.0674828834 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 16:10:21 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 16:10:22 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 20 16:10:24 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= 0.9849 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= -117.832869030041 Leave Link 401 at Fri Mar 20 16:10:25 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= -117.803156688528 DIIS: error= 1.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803156688528 IErMin= 1 ErrMin= 1.91D-04 ErrMax= 1.91D-04 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 2.02D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.51D-05 MaxDP=1.35D-03 OVMax= 1.48D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803166563001 Delta-E= -0.000009874473 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803166563001 IErMin= 2 ErrMin= 5.91D-05 ErrMax= 5.91D-05 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 2.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-01 0.939D+00 Coeff: 0.611D-01 0.939D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=3.36D-04 DE=-9.87D-06 OVMax= 4.16D-04 Cycle 3 Pass 0 IDiag 1: E= -117.803166986916 Delta-E= -0.000000423915 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803166986916 IErMin= 3 ErrMin= 4.99D-05 ErrMax= 4.99D-05 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-01 0.459D+00 0.575D+00 Coeff: -0.338D-01 0.459D+00 0.575D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=1.25D-04 DE=-4.24D-07 OVMax= 1.61D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -117.803194184514 Delta-E= -0.000027197598 Rises=F Damp=F DIIS: error= 7.56D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803194184514 IErMin= 1 ErrMin= 7.56D-06 ErrMax= 7.56D-06 EMaxC= 1.00D-01 BMatC= 4.06D-08 BMatP= 4.06D-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=7.01D-06 MaxDP=1.25D-04 DE=-2.72D-05 OVMax= 7.07D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803194202533 Delta-E= -0.000000018019 Rises=F Damp=F DIIS: error= 6.71D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803194202533 IErMin= 2 ErrMin= 6.71D-06 ErrMax= 6.71D-06 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 4.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D+00 0.659D+00 Coeff: 0.341D+00 0.659D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.94D-05 DE=-1.80D-08 OVMax= 2.54D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803194206795 Delta-E= -0.000000004262 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803194206795 IErMin= 3 ErrMin= 2.89D-06 ErrMax= 2.89D-06 EMaxC= 1.00D-01 BMatC= 3.17D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.958D-01 0.254D+00 0.842D+00 Coeff: -0.958D-01 0.254D+00 0.842D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.44D-07 MaxDP=9.34D-06 DE=-4.26D-09 OVMax= 1.39D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803194207975 Delta-E= -0.000000001180 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803194207975 IErMin= 4 ErrMin= 5.01D-07 ErrMax= 5.01D-07 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 3.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-01-0.755D-02 0.134D+00 0.911D+00 Coeff: -0.367D-01-0.755D-02 0.134D+00 0.911D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=2.67D-06 DE=-1.18D-09 OVMax= 4.10D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803194208025 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803194208025 IErMin= 5 ErrMin= 2.46D-07 ErrMax= 2.46D-07 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-02-0.295D-01-0.366D-01 0.355D+00 0.715D+00 Coeff: -0.390D-02-0.295D-01-0.366D-01 0.355D+00 0.715D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=7.40D-07 DE=-4.96D-11 OVMax= 1.13D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803194208032 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 8.89D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803194208032 IErMin= 6 ErrMin= 8.89D-08 ErrMax= 8.89D-08 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 2.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-02-0.107D-01-0.290D-01 0.428D-01 0.294D+00 0.700D+00 Coeff: 0.229D-02-0.107D-01-0.290D-01 0.428D-01 0.294D+00 0.700D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=2.35D-07 DE=-6.88D-12 OVMax= 3.06D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803194208033 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.65D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803194208033 IErMin= 7 ErrMin= 9.65D-09 ErrMax= 9.65D-09 EMaxC= 1.00D-01 BMatC= 2.18D-14 BMatP= 2.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-03 0.149D-03-0.850D-03-0.633D-02-0.133D-02 0.415D-01 Coeff-Com: 0.967D+00 Coeff: 0.256D-03 0.149D-03-0.850D-03-0.633D-02-0.133D-02 0.415D-01 Coeff: 0.967D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.13D-09 MaxDP=3.41D-08 DE=-1.19D-12 OVMax= 4.84D-08 SCF Done: E(UB+HF-LYP) = -117.803194208 A.U. after 10 cycles Convg = 0.2129D-08 -V/T = 2.0085 S**2 = 0.9849 KE= 1.168093019157D+02 PE=-4.102669980559D+02 EE= 1.065870190487D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9849, after 0.0524 Leave Link 502 at Fri Mar 20 16:10:43 2009, MaxMem= 157286400 cpu: 16.6 (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 16:10:44 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 16:10:46 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 16:10:47 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 16:11:51 2009, MaxMem= 157286400 cpu: 63.1 (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= 2.08D-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 32.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Fri Mar 20 16:12:49 2009, MaxMem= 157286400 cpu: 56.4 (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 16:12:51 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 16:12:52 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 16:13:48 2009, MaxMem= 157286400 cpu: 54.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.31170704D-01-2.90485394D-04-8.05608144D-02 Polarizability= 3.61310518D+01-2.73192274D-01 2.20159666D+01 -2.66745306D+00 4.29442380D-01 3.88351384D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008522 0.000007046 -0.000014967 2 6 0.000015498 -0.000002576 -0.000395379 3 6 -0.000362170 -0.000022556 -0.000011979 4 1 -0.000006367 0.000004244 0.000000351 5 1 -0.000012127 -0.000004628 0.000007831 6 1 0.000265918 -0.000152675 0.000218567 7 1 -0.000235859 0.000096340 0.000125550 8 1 -0.000010829 -0.000087267 -0.000153612 9 1 0.000337414 0.000162072 0.000223638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395379 RMS 0.000164761 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000009( 1) 0.000007( 10) -0.000015( 19) 2 C 0.000015( 2) -0.000003( 11) -0.000395( 20) 3 C -0.000362( 3) -0.000023( 12) -0.000012( 21) 4 H -0.000006( 4) 0.000004( 13) 0.000000( 22) 5 H -0.000012( 5) -0.000005( 14) 0.000008( 23) 6 H 0.000266( 6) -0.000153( 15) 0.000219( 24) 7 H -0.000236( 7) 0.000096( 16) 0.000126( 25) 8 H -0.000011( 8) -0.000087( 17) -0.000154( 26) 9 H 0.000337( 9) 0.000162( 18) 0.000224( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000395379 RMS 0.000164761 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.479730D+00 2 -0.211341D-03 0.422423D+00 3 -0.720425D-02 0.186923D-04 0.487219D+00 4 -0.775428D-01 0.397971D-02 -0.118477D-02 0.624499D+00 5 0.587111D-02 -0.389889D-01 0.884891D-03 -0.683928D-01 0.522166D-01 6 0.689984D-02 0.192818D-02 -0.237170D+00 0.945783D-03 -0.776751D-02 7 -0.202245D+00 -0.346203D-02 0.700188D-01 -0.422406D-02 -0.723426D-03 8 -0.332627D-02 -0.389750D-01 -0.475528D-02 0.168052D-02 0.177528D-02 9 0.620504D-01 -0.259473D-02 -0.112377D+00 0.338936D-01 -0.151325D-02 10 -0.990845D-01 -0.101141D+00 -0.357549D-01 0.270202D-03 -0.352252D-03 11 -0.981096D-01 -0.176269D+00 -0.585885D-01 0.176358D-02 0.323828D-02 12 -0.387193D-01 -0.639065D-01 -0.623277D-01 -0.158693D-01 -0.186763D-01 13 -0.998232D-01 0.102643D+00 -0.383098D-01 -0.255988D-04 0.108117D-02 14 0.965548D-01 -0.176346D+00 0.612384D-01 -0.109039D-02 0.229570D-02 15 -0.354617D-01 0.615398D-01 -0.616576D-01 -0.181478D-01 0.196473D-01 16 0.332845D-02 0.395277D-03 0.466061D-02 -0.264525D+00 0.355237D-01 17 -0.117162D-02 0.568874D-02 -0.751149D-03 0.371796D-01 -0.108002D-01 18 -0.210950D-01 0.382882D-02 -0.758547D-02 -0.126977D+00 0.186278D-01 19 0.364816D-02 -0.532025D-03 -0.527870D-02 -0.274581D+00 0.264549D-01 20 -0.260167D-03 -0.160064D-02 0.718096D-03 0.255094D-01 -0.101760D-01 21 0.265256D-01 -0.179707D-02 -0.676450D-02 0.123519D+00 -0.110750D-01 22 0.395399D-02 0.181940D-02 0.263960D-01 -0.545598D-02 0.354672D-03 23 -0.515262D-03 -0.158761D-02 0.542849D-03 -0.179769D-03 0.896997D-03 24 -0.543617D-02 -0.340463D-03 -0.704993D-02 0.282919D-02 -0.202500D-03 25 -0.119647D-01 -0.349099D-02 -0.133430D-01 0.158478D-02 0.182991D-03 26 0.116840D-02 0.565551D-02 0.691987D-03 -0.449751D-03 -0.457745D-03 27 0.124406D-01 0.132329D-02 0.771264D-02 0.991372D-03 0.746140D-04 6 7 8 9 10 6 0.547318D+00 7 0.384685D-02 0.564020D+00 8 -0.496116D-04 0.371389D-01 0.519684D-01 9 -0.233729D-01 0.320145D-01 0.567708D-01 0.607455D+00 10 -0.377342D-02 -0.222533D-01 -0.179979D-01 -0.690457D-02 0.116106D+00 11 -0.298816D-02 -0.307889D-03 0.230802D-02 0.135030D-02 0.107294D+00 12 -0.186590D-01 0.835424D-02 0.790999D-02 0.494765D-02 0.421483D-01 13 -0.291161D-02 -0.227105D-01 0.168091D-01 -0.427732D-02 0.713396D-02 14 0.870103D-03 0.188713D-02 0.323388D-02 -0.291246D-02 0.117429D-01 15 -0.172630D-01 0.788333D-02 -0.813489D-02 0.432892D-02 0.290335D-02 16 -0.129033D+00 0.144333D-02 -0.162962D-03 0.102459D-02 -0.382168D-04 17 0.194348D-01 0.463816D-03 -0.442553D-03 0.254426D-03 -0.582953D-04 18 -0.129389D+00 -0.237084D-02 -0.122939D-03 0.227915D-02 -0.677992D-03 19 0.126408D+00 0.483045D-03 0.218004D-04 -0.180601D-03 0.240125D-03 20 -0.110308D-01 0.168064D-03 0.897311D-03 0.115426D-03 0.196535D-03 21 -0.124148D+00 -0.293274D-02 -0.406055D-03 -0.540099D-02 -0.302247D-03 22 0.760586D-04 -0.540532D-01 -0.203007D-02 0.116639D-01 0.916282D-03 23 -0.104919D-03 -0.165613D-02 -0.101843D-01 -0.274255D-01 0.909690D-03 24 0.536259D-03 0.145867D-01 -0.282579D-01 -0.344158D+00 0.207819D-03 25 -0.245821D-02 -0.260460D+00 -0.321331D-01 -0.129285D+00 -0.329073D-02 26 -0.292083D-03 -0.335084D-01 -0.105810D-01 -0.240450D-01 -0.593395D-03 27 0.214622D-02 -0.131401D+00 -0.229540D-01 -0.133701D+00 0.215362D-02 11 12 13 14 15 11 0.198991D+00 12 0.667413D-01 0.741321D-01 13 -0.117142D-01 0.276073D-02 0.116671D+00 14 -0.266853D-01 0.718728D-02 -0.107962D+00 0.199077D+00 15 -0.723847D-02 0.426857D-02 0.418966D-01 -0.657267D-01 0.736139D-01 16 0.528309D-03 0.263291D-03 0.199341D-03 -0.101773D-02 0.384332D-03 17 -0.165303D-02 -0.337504D-03 0.244292D-03 -0.119547D-02 0.534718D-03 18 0.335482D-03 -0.278759D-02 -0.742638D-03 -0.532340D-03 -0.401199D-02 19 0.470965D-04 0.491037D-03 0.450029D-03 -0.213388D-04 0.447195D-03 20 0.589235D-03 0.719189D-03 -0.710348D-03 0.680452D-03 -0.663685D-03 21 -0.515528D-03 0.482751D-03 -0.231643D-03 0.482204D-03 0.948964D-03 22 -0.435103D-03 -0.453843D-03 0.500527D-03 0.447456D-03 -0.427754D-03 23 0.675511D-03 0.339514D-03 -0.729796D-03 0.585764D-03 0.144263D-03 24 0.241857D-03 0.457238D-03 0.363834D-03 -0.280509D-03 0.208865D-03 25 0.933820D-03 0.102488D-02 -0.239576D-02 -0.541315D-03 0.522393D-03 26 -0.119491D-02 0.230863D-04 0.338004D-03 -0.164643D-02 -0.102358D-03 27 0.661658D-03 -0.514060D-03 0.145181D-02 -0.325998D-03 -0.436587D-03 16 17 18 19 20 16 0.272002D+00 17 -0.375335D-01 0.661993D-02 18 0.137085D+00 -0.205864D-01 0.132463D+00 19 -0.127982D-01 0.115407D-02 0.131708D-01 0.281883D+00 20 0.232772D-02 0.198989D-02 -0.172773D-02 -0.272123D-01 0.685875D-02 21 -0.137332D-01 0.137783D-02 0.872596D-02 -0.134794D+00 0.117988D-01 22 0.149196D-03 -0.833676D-04 0.316175D-03 0.271235D-03 -0.780992D-04 23 -0.678095D-04 -0.301756D-03 -0.341321D-04 0.130133D-04 0.106355D-02 24 0.122189D-04 -0.443113D-04 0.302812D-03 -0.146824D-03 0.270517D-04 25 0.238260D-03 -0.195014D-03 0.129186D-02 0.403432D-03 0.592108D-04 26 0.695224D-05 0.944842D-04 0.211463D-03 0.747975D-04 -0.302588D-03 27 -0.663140D-03 0.117642D-03 0.257504D-05 -0.117157D-03 0.436646D-04 21 22 23 24 25 21 0.126653D+00 22 0.176234D-02 0.496195D-01 23 0.807818D-04 0.174237D-02 0.684115D-02 24 -0.547484D-03 -0.170225D-01 0.292650D-01 0.358446D+00 25 0.186793D-03 0.409841D-02 0.483695D-03 0.460569D-02 0.271786D+00 26 0.540573D-04 -0.173726D-02 0.201070D-02 -0.408186D-03 0.347007D-01 27 0.497718D-04 -0.223104D-01 -0.280784D-02 -0.819563D-02 0.137454D+00 26 27 26 0.642195D-02 27 0.238670D-01 0.132936D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.479730D+00 2 -0.775428D-01 0.624499D+00 3 -0.202245D+00 -0.422406D-02 0.564020D+00 4 -0.990845D-01 0.270202D-03 -0.222533D-01 0.116106D+00 5 -0.998232D-01 -0.255988D-04 -0.227105D-01 0.713396D-02 0.116671D+00 6 0.332845D-02 -0.264525D+00 0.144333D-02 -0.382168D-04 0.199341D-03 7 0.364816D-02 -0.274581D+00 0.483045D-03 0.240125D-03 0.450029D-03 8 0.395399D-02 -0.545598D-02 -0.540532D-01 0.916282D-03 0.500527D-03 9 -0.119647D-01 0.158478D-02 -0.260460D+00 -0.329073D-02 -0.239576D-02 10 -0.211341D-03 0.397971D-02 -0.346203D-02 -0.101141D+00 0.102643D+00 11 0.587111D-02 -0.683928D-01 -0.723426D-03 -0.352252D-03 0.108117D-02 12 -0.332627D-02 0.168052D-02 0.371389D-01 -0.179979D-01 0.168091D-01 13 -0.981096D-01 0.176358D-02 -0.307889D-03 0.107294D+00 -0.117142D-01 14 0.965548D-01 -0.109039D-02 0.188713D-02 0.117429D-01 -0.107962D+00 15 -0.117162D-02 0.371796D-01 0.463816D-03 -0.582953D-04 0.244292D-03 16 -0.260167D-03 0.255094D-01 0.168064D-03 0.196535D-03 -0.710348D-03 17 -0.515262D-03 -0.179769D-03 -0.165613D-02 0.909690D-03 -0.729796D-03 18 0.116840D-02 -0.449751D-03 -0.335084D-01 -0.593395D-03 0.338004D-03 19 -0.720425D-02 -0.118477D-02 0.700188D-01 -0.357549D-01 -0.383098D-01 20 0.689984D-02 0.945783D-03 0.384685D-02 -0.377342D-02 -0.291161D-02 21 0.620504D-01 0.338936D-01 0.320145D-01 -0.690457D-02 -0.427732D-02 22 -0.387193D-01 -0.158693D-01 0.835424D-02 0.421483D-01 0.276073D-02 23 -0.354617D-01 -0.181478D-01 0.788333D-02 0.290335D-02 0.418966D-01 24 -0.210950D-01 -0.126977D+00 -0.237084D-02 -0.677992D-03 -0.742638D-03 25 0.265256D-01 0.123519D+00 -0.293274D-02 -0.302247D-03 -0.231643D-03 26 -0.543617D-02 0.282919D-02 0.145867D-01 0.207819D-03 0.363834D-03 27 0.124406D-01 0.991372D-03 -0.131401D+00 0.215362D-02 0.145181D-02 6 7 8 9 10 6 0.272002D+00 7 -0.127982D-01 0.281883D+00 8 0.149196D-03 0.271235D-03 0.496195D-01 9 0.238260D-03 0.403432D-03 0.409841D-02 0.271786D+00 10 0.395277D-03 -0.532025D-03 0.181940D-02 -0.349099D-02 0.422423D+00 11 0.355237D-01 0.264549D-01 0.354672D-03 0.182991D-03 -0.389889D-01 12 -0.162962D-03 0.218004D-04 -0.203007D-02 -0.321331D-01 -0.389750D-01 13 0.528309D-03 0.470965D-04 -0.435103D-03 0.933820D-03 -0.176269D+00 14 -0.101773D-02 -0.213388D-04 0.447456D-03 -0.541315D-03 -0.176346D+00 15 -0.375335D-01 0.115407D-02 -0.833676D-04 -0.195014D-03 0.568874D-02 16 0.232772D-02 -0.272123D-01 -0.780992D-04 0.592108D-04 -0.160064D-02 17 -0.678095D-04 0.130133D-04 0.174237D-02 0.483695D-03 -0.158761D-02 18 0.695224D-05 0.747975D-04 -0.173726D-02 0.347007D-01 0.565551D-02 19 0.466061D-02 -0.527870D-02 0.263960D-01 -0.133430D-01 0.186923D-04 20 -0.129033D+00 0.126408D+00 0.760586D-04 -0.245821D-02 0.192818D-02 21 0.102459D-02 -0.180601D-03 0.116639D-01 -0.129285D+00 -0.259473D-02 22 0.263291D-03 0.491037D-03 -0.453843D-03 0.102488D-02 -0.639065D-01 23 0.384332D-03 0.447195D-03 -0.427754D-03 0.522393D-03 0.615398D-01 24 0.137085D+00 0.131708D-01 0.316175D-03 0.129186D-02 0.382882D-02 25 -0.137332D-01 -0.134794D+00 0.176234D-02 0.186793D-03 -0.179707D-02 26 0.122189D-04 -0.146824D-03 -0.170225D-01 0.460569D-02 -0.340463D-03 27 -0.663140D-03 -0.117157D-03 -0.223104D-01 0.137454D+00 0.132329D-02 11 12 13 14 15 11 0.522166D-01 12 0.177528D-02 0.519684D-01 13 0.323828D-02 0.230802D-02 0.198991D+00 14 0.229570D-02 0.323388D-02 -0.266853D-01 0.199077D+00 15 -0.108002D-01 -0.442553D-03 -0.165303D-02 -0.119547D-02 0.661993D-02 16 -0.101760D-01 0.897311D-03 0.589235D-03 0.680452D-03 0.198989D-02 17 0.896997D-03 -0.101843D-01 0.675511D-03 0.585764D-03 -0.301756D-03 18 -0.457745D-03 -0.105810D-01 -0.119491D-02 -0.164643D-02 0.944842D-04 19 0.884891D-03 -0.475528D-02 -0.585885D-01 0.612384D-01 -0.751149D-03 20 -0.776751D-02 -0.496116D-04 -0.298816D-02 0.870103D-03 0.194348D-01 21 -0.151325D-02 0.567708D-01 0.135030D-02 -0.291246D-02 0.254426D-03 22 -0.186763D-01 0.790999D-02 0.667413D-01 0.718728D-02 -0.337504D-03 23 0.196473D-01 -0.813489D-02 -0.723847D-02 -0.657267D-01 0.534718D-03 24 0.186278D-01 -0.122939D-03 0.335482D-03 -0.532340D-03 -0.205864D-01 25 -0.110750D-01 -0.406055D-03 -0.515528D-03 0.482204D-03 0.137783D-02 26 -0.202500D-03 -0.282579D-01 0.241857D-03 -0.280509D-03 -0.443113D-04 27 0.746140D-04 -0.229540D-01 0.661658D-03 -0.325998D-03 0.117642D-03 16 17 18 19 20 16 0.685875D-02 17 0.106355D-02 0.684115D-02 18 -0.302588D-03 0.201070D-02 0.642195D-02 19 0.718096D-03 0.542849D-03 0.691987D-03 0.487219D+00 20 -0.110308D-01 -0.104919D-03 -0.292083D-03 -0.237170D+00 0.547318D+00 21 0.115426D-03 -0.274255D-01 -0.240450D-01 -0.112377D+00 -0.233729D-01 22 0.719189D-03 0.339514D-03 0.230863D-04 -0.623277D-01 -0.186590D-01 23 -0.663685D-03 0.144263D-03 -0.102358D-03 -0.616576D-01 -0.172630D-01 24 -0.172773D-02 -0.341321D-04 0.211463D-03 -0.758547D-02 -0.129389D+00 25 0.117988D-01 0.807818D-04 0.540573D-04 -0.676450D-02 -0.124148D+00 26 0.270517D-04 0.292650D-01 -0.408186D-03 -0.704993D-02 0.536259D-03 27 0.436646D-04 -0.280784D-02 0.238670D-01 0.771264D-02 0.214622D-02 21 22 23 24 25 21 0.607455D+00 22 0.494765D-02 0.741321D-01 23 0.432892D-02 0.426857D-02 0.736139D-01 24 0.227915D-02 -0.278759D-02 -0.401199D-02 0.132463D+00 25 -0.540099D-02 0.482751D-03 0.948964D-03 0.872596D-02 0.126653D+00 26 -0.344158D+00 0.457238D-03 0.208865D-03 0.302812D-03 -0.547484D-03 27 -0.133701D+00 -0.514060D-03 -0.436587D-03 0.257504D-05 0.497718D-04 26 27 26 0.358446D+00 27 -0.819563D-02 0.132936D+00 Leave Link 716 at Fri Mar 20 16:13:49 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 0.47973 Y1 -0.00021 0.42242 Z1 -0.00720 0.00002 0.48722 X2 -0.07754 0.00398 -0.00118 0.62450 Y2 0.00587 -0.03899 0.00088 -0.06839 0.05222 Z2 0.00690 0.00193 -0.23717 0.00095 -0.00777 X3 -0.20225 -0.00346 0.07002 -0.00422 -0.00072 Y3 -0.00333 -0.03898 -0.00476 0.00168 0.00178 Z3 0.06205 -0.00259 -0.11238 0.03389 -0.00151 X4 -0.09908 -0.10114 -0.03575 0.00027 -0.00035 Y4 -0.09811 -0.17627 -0.05859 0.00176 0.00324 Z4 -0.03872 -0.06391 -0.06233 -0.01587 -0.01868 X5 -0.09982 0.10264 -0.03831 -0.00003 0.00108 Y5 0.09655 -0.17635 0.06124 -0.00109 0.00230 Z5 -0.03546 0.06154 -0.06166 -0.01815 0.01965 X6 0.00333 0.00040 0.00466 -0.26452 0.03552 Y6 -0.00117 0.00569 -0.00075 0.03718 -0.01080 Z6 -0.02110 0.00383 -0.00759 -0.12698 0.01863 X7 0.00365 -0.00053 -0.00528 -0.27458 0.02645 Y7 -0.00026 -0.00160 0.00072 0.02551 -0.01018 Z7 0.02653 -0.00180 -0.00676 0.12352 -0.01107 X8 0.00395 0.00182 0.02640 -0.00546 0.00035 Y8 -0.00052 -0.00159 0.00054 -0.00018 0.00090 Z8 -0.00544 -0.00034 -0.00705 0.00283 -0.00020 X9 -0.01196 -0.00349 -0.01334 0.00158 0.00018 Y9 0.00117 0.00566 0.00069 -0.00045 -0.00046 Z9 0.01244 0.00132 0.00771 0.00099 0.00007 Z2 X3 Y3 Z3 X4 Z2 0.54732 X3 0.00385 0.56402 Y3 -0.00005 0.03714 0.05197 Z3 -0.02337 0.03201 0.05677 0.60745 X4 -0.00377 -0.02225 -0.01800 -0.00690 0.11611 Y4 -0.00299 -0.00031 0.00231 0.00135 0.10729 Z4 -0.01866 0.00835 0.00791 0.00495 0.04215 X5 -0.00291 -0.02271 0.01681 -0.00428 0.00713 Y5 0.00087 0.00189 0.00323 -0.00291 0.01174 Z5 -0.01726 0.00788 -0.00813 0.00433 0.00290 X6 -0.12903 0.00144 -0.00016 0.00102 -0.00004 Y6 0.01943 0.00046 -0.00044 0.00025 -0.00006 Z6 -0.12939 -0.00237 -0.00012 0.00228 -0.00068 X7 0.12641 0.00048 0.00002 -0.00018 0.00024 Y7 -0.01103 0.00017 0.00090 0.00012 0.00020 Z7 -0.12415 -0.00293 -0.00041 -0.00540 -0.00030 X8 0.00008 -0.05405 -0.00203 0.01166 0.00092 Y8 -0.00010 -0.00166 -0.01018 -0.02743 0.00091 Z8 0.00054 0.01459 -0.02826 -0.34416 0.00021 X9 -0.00246 -0.26046 -0.03213 -0.12928 -0.00329 Y9 -0.00029 -0.03351 -0.01058 -0.02404 -0.00059 Z9 0.00215 -0.13140 -0.02295 -0.13370 0.00215 Y4 Z4 X5 Y5 Z5 Y4 0.19899 Z4 0.06674 0.07413 X5 -0.01171 0.00276 0.11667 Y5 -0.02669 0.00719 -0.10796 0.19908 Z5 -0.00724 0.00427 0.04190 -0.06573 0.07361 X6 0.00053 0.00026 0.00020 -0.00102 0.00038 Y6 -0.00165 -0.00034 0.00024 -0.00120 0.00053 Z6 0.00034 -0.00279 -0.00074 -0.00053 -0.00401 X7 0.00005 0.00049 0.00045 -0.00002 0.00045 Y7 0.00059 0.00072 -0.00071 0.00068 -0.00066 Z7 -0.00052 0.00048 -0.00023 0.00048 0.00095 X8 -0.00044 -0.00045 0.00050 0.00045 -0.00043 Y8 0.00068 0.00034 -0.00073 0.00059 0.00014 Z8 0.00024 0.00046 0.00036 -0.00028 0.00021 X9 0.00093 0.00102 -0.00240 -0.00054 0.00052 Y9 -0.00119 0.00002 0.00034 -0.00165 -0.00010 Z9 0.00066 -0.00051 0.00145 -0.00033 -0.00044 X6 Y6 Z6 X7 Y7 X6 0.27200 Y6 -0.03753 0.00662 Z6 0.13708 -0.02059 0.13246 X7 -0.01280 0.00115 0.01317 0.28188 Y7 0.00233 0.00199 -0.00173 -0.02721 0.00686 Z7 -0.01373 0.00138 0.00873 -0.13479 0.01180 X8 0.00015 -0.00008 0.00032 0.00027 -0.00008 Y8 -0.00007 -0.00030 -0.00003 0.00001 0.00106 Z8 0.00001 -0.00004 0.00030 -0.00015 0.00003 X9 0.00024 -0.00020 0.00129 0.00040 0.00006 Y9 0.00001 0.00009 0.00021 0.00007 -0.00030 Z9 -0.00066 0.00012 0.00000 -0.00012 0.00004 Z7 X8 Y8 Z8 X9 Z7 0.12665 X8 0.00176 0.04962 Y8 0.00008 0.00174 0.00684 Z8 -0.00055 -0.01702 0.02927 0.35845 X9 0.00019 0.00410 0.00048 0.00461 0.27179 Y9 0.00005 -0.00174 0.00201 -0.00041 0.03470 Z9 0.00005 -0.02231 -0.00281 -0.00820 0.13745 Y9 Z9 Y9 0.00642 Z9 0.02387 0.13294 LINEAR SEARCH ALONG THE ARC HAS BEEN TURNED ON ANGLE THETA= 170.63549 BRACKET FOR LAMBDA OBTAINED IN CYCLES= 68 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00829 0.00000 0.00000 0.00000 0.00000 0.00829 Y1 0.00115 0.00000 0.00000 -0.00001 -0.00001 0.00114 Z1 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 X2 0.00621 0.00000 0.00000 -0.00001 -0.00001 0.00620 Y2 -0.00243 0.00000 0.00000 0.00002 0.00002 -0.00240 Z2 2.81890 0.00000 0.00000 0.00001 0.00001 2.81890 X3 2.51909 0.00000 0.00000 0.00000 0.00000 2.51909 Y3 0.00418 0.00000 0.00000 -0.00005 -0.00005 0.00413 Z3 -1.27025 0.00000 0.00000 0.00000 0.00000 -1.27025 X4 -1.11662 0.00000 0.00000 -0.00002 -0.00002 -1.11664 Y4 -1.63941 0.00000 0.00000 0.00000 0.00000 -1.63941 Z4 -0.69777 0.00000 0.00000 0.00001 0.00001 -0.69776 X5 -1.12529 0.00000 0.00000 0.00004 0.00004 -1.12526 Y5 1.64173 0.00000 0.00000 0.00001 0.00001 1.64174 Z5 -0.68342 0.00000 0.00000 -0.00002 -0.00003 -0.68344 X6 1.74921 0.00001 0.00001 0.00006 0.00008 1.74929 Y6 -0.25150 0.00001 0.00003 0.00016 0.00019 -0.25131 Z6 3.89580 0.00000 0.00001 -0.00002 -0.00001 3.89578 X7 -1.77102 0.00000 -0.00001 -0.00002 -0.00003 -1.77105 Y7 0.16438 0.00000 -0.00002 -0.00014 -0.00016 0.16422 Z7 3.85246 0.00000 0.00000 0.00003 0.00004 3.85249 X8 2.63777 0.00000 0.00000 0.00000 0.00000 2.63777 Y8 -0.16110 0.00001 0.00002 0.00015 0.00018 -0.16093 Z8 -3.32322 0.00000 -0.00001 -0.00002 -0.00003 -3.32324 X9 4.26816 0.00000 0.00001 0.00001 0.00002 4.26818 Y9 0.24910 0.00000 -0.00004 0.00023 0.00019 0.24929 Z9 -0.20258 0.00000 0.00001 -0.00004 -0.00003 -0.20262 Item Value Threshold Pt 5 Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000191 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in energy=-9.886638D-10 Optimization completed. -- Optimized point # 5 Found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0044 -DE/DX = 0.0 ! ! Y1 0.0006 -DE/DX = 0.0 ! ! Z1 0.0018 -DE/DX = 0.0 ! ! X2 0.0033 -DE/DX = 0.0 ! ! Y2 -0.0013 -DE/DX = 0.0 ! ! Z2 1.4917 -DE/DX = -0.0004 ! ! X3 1.333 -DE/DX = -0.0004 ! ! Y3 0.0022 -DE/DX = 0.0 ! ! Z3 -0.6722 -DE/DX = 0.0 ! ! X4 -0.5909 -DE/DX = 0.0 ! ! Y4 -0.8675 -DE/DX = 0.0 ! ! Z4 -0.3692 -DE/DX = 0.0 ! ! X5 -0.5955 -DE/DX = 0.0 ! ! Y5 0.8688 -DE/DX = 0.0 ! ! Z5 -0.3617 -DE/DX = 0.0 ! ! X6 0.9257 -DE/DX = 0.0003 ! ! Y6 -0.133 -DE/DX = -0.0002 ! ! Z6 2.0616 -DE/DX = 0.0002 ! ! X7 -0.9372 -DE/DX = -0.0002 ! ! Y7 0.0869 -DE/DX = 0.0001 ! ! Z7 2.0387 -DE/DX = 0.0001 ! ! X8 1.3958 -DE/DX = 0.0 ! ! Y8 -0.0852 -DE/DX = -0.0001 ! ! Z8 -1.7586 -DE/DX = -0.0002 ! ! X9 2.2586 -DE/DX = 0.0003 ! ! Y9 0.1319 -DE/DX = 0.0002 ! ! Z9 -0.1072 -DE/DX = 0.0002 ! ------------------------------------------------------------------------ RADIUS OF CURVATURE = 0.01505 NET REACTION COORDINATE UP TO THIS POINT = 0.43817 # 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 -117.80319 -0.43817 0.00439 0.00061 0.00184 2 -117.80319 -0.39969 0.00456 0.00061 0.00192 3 -117.80317 -0.29972 0.00471 0.00058 0.00213 4 -117.80316 -0.19975 0.00486 0.00054 0.00239 5 -117.80315 -0.09986 0.00476 0.00050 0.00267 6 -117.80315 0.00000 0.00454 0.00045 0.00278 X2 Y2 Z2 X3 Y3 1 0.00328 -0.00127 1.49170 1.33304 0.00219 2 0.00321 -0.00116 1.49167 1.33296 0.00207 3 0.00316 -0.00077 1.49183 1.33274 0.00169 4 0.00326 -0.00040 1.49204 1.33243 0.00134 5 0.00387 -0.00005 1.49230 1.33187 0.00100 6 0.00439 0.00032 1.49243 1.33150 0.00067 Z3 X4 Y4 Z4 X5 1 -0.67219 -0.59090 -0.86754 -0.36924 -0.59546 2 -0.67234 -0.59107 -0.86746 -0.36886 -0.59535 3 -0.67277 -0.59167 -0.86736 -0.36781 -0.59492 4 -0.67330 -0.59230 -0.86730 -0.36658 -0.59452 5 -0.67388 -0.59319 -0.86730 -0.36514 -0.59439 6 -0.67414 -0.59400 -0.86737 -0.36396 -0.59418 Y5 Z5 X6 Y6 Z6 1 0.86877 -0.36166 0.92568 -0.13299 2.06156 2 0.86869 -0.36172 0.92658 -0.12425 2.06284 3 0.86853 -0.36240 0.92970 -0.09320 2.06364 4 0.86838 -0.36291 0.93203 -0.06191 2.06441 5 0.86828 -0.36322 0.93432 -0.03060 2.06443 6 0.86819 -0.36385 0.93575 0.00103 2.06386 X7 Y7 Z7 X8 Y8 1 -0.93720 0.08690 2.03865 1.39585 -0.08516 2 -0.93853 0.08098 2.03820 1.39504 -0.07919 3 -0.94035 0.06056 2.03802 1.39333 -0.05883 4 -0.94153 0.04021 2.03795 1.39165 -0.03866 5 -0.94134 0.02000 2.03861 1.39003 -0.01872 6 -0.94067 -0.00029 2.03934 1.38935 0.00123 Z8 X9 Y9 Z9 1 -1.75858 2.25862 0.13192 -0.10722 2 -1.75948 2.25977 0.12314 -0.10633 3 -1.76133 2.26171 0.09240 -0.10464 4 -1.76287 2.26312 0.06159 -0.10392 5 -1.76406 2.26370 0.03091 -0.10399 6 -1.76451 2.26369 0.00004 -0.10407 ---------------------------------------------------------------------- Total number of gradient calculations: 11 Total number of points: 5 Average number of gradient calculations: 2.20000 ---------------------------------------------------------------------- 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 16:13:51 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 0.004386 0.000606 0.001841 2 2 C 0 0.003283 -0.001272 1.491698 3 3 C 0 1.333043 0.002185 -0.672190 4 4 H 0 -0.590899 -0.867539 -0.369237 5 5 H 0 -0.595460 0.868770 -0.361662 6 6 H 0 0.925683 -0.132988 2.061559 7 7 H 0 -0.937201 0.086901 2.038652 8 8 H 0 1.395848 -0.085160 -1.758584 9 9 H 0 2.258624 0.131918 -0.107220 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004386 0.000606 0.001841 2 6 0 0.003283 -0.001272 1.491698 3 6 0 1.333043 0.002185 -0.672190 4 1 0 -0.590899 -0.867539 -0.369237 5 1 0 -0.595460 0.868770 -0.361662 6 1 0 0.925683 -0.132988 2.061559 7 1 0 -0.937201 0.086901 2.038652 8 1 0 1.395848 -0.085160 -1.758584 9 1 0 2.258624 0.131918 -0.107220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489859 0.000000 3 C 1.489849 2.539820 0.000000 4 H 1.116127 2.136949 2.133015 0.000000 5 H 1.116091 2.133169 2.136942 1.736332 0.000000 6 H 2.260326 1.092205 2.767236 2.957761 3.031401 7 H 2.245580 1.091532 3.536927 2.613199 2.547472 8 H 2.245578 3.537034 1.091708 2.547463 2.612792 9 H 2.260691 2.767823 1.092118 3.031064 2.958629 6 7 8 9 6 H 0.000000 7 H 1.875957 0.000000 8 H 3.849264 4.460014 0.000000 9 H 2.559396 3.849687 1.875769 0.000000 Interatomic angles: C2-C1-C3=116.9412 C2-C1-H4=109.3352 C3-C1-H4=109.0295 C2-H4-C3= 72.9982 C2-C1-H5=109.0429 C3-C1-H5=109.3374 C2-H5-C3= 72.9953 H4-C1-H5=102.1284 C2-H5-H4= 66.1211 C3-H4-H5= 66.1245 C1-C2-H6=121.4181 C3-C1-H6= 92.7988 C3-C2-H6= 90.1446 H4-C1-H6=118.319 H4-C2-H6=129.814 H4-C3-H6= 72.9618 H5-C1-H6=124.1821 H5-C2-H6=137.6927 H5-C3-H6= 75.1318 H5-H4-H6= 75.488 C1-C2-H7=120.1075 C3-C1-H7=141.6518 C3-C2-H7=151.3927 H4-C1-H7= 96.1893 H4-C2-H7=103.2699 C3-H4-H7= 95.8243 H5-C1-H7= 92.3018 H5-C2-H7= 99.2401 C3-H5-H7= 97.6731 H4-H5-H7= 72.395 C1-H7-H6= 65.8069 H6-C2-H7=118.4219 C3-H6-H7= 97.3768 H4-H7-H6= 80.6098 H5-H7-H6= 85.0818 C2-C1-H8=141.6617 C1-C3-H8=120.0949 C2-C3-H8=151.384 H4-C1-H8= 92.3005 C2-H4-H8= 97.6772 H4-C3-H8= 99.2421 H5-C1-H8= 96.1661 C2-H5-H8= 95.8364 H5-C3-H8=103.2364 H5-H4-H8= 72.3808 H6-C1-H8=117.3583 H6-C3-H8=170.9862 H6-H4-H8= 88.3988 H7-C1-H8=166.4971 H7-H4-H8=119.5851 H7-H5-H8=119.6003 C2-C1-H9= 92.8117 C1-C3-H9=121.4597 C2-C3-H9= 90.1801 H4-C1-H9=124.1227 H4-C2-H9= 75.1084 H4-C3-H9=137.6803 H5-C1-H9=118.3609 H5-C2-H9= 72.9731 H5-C3-H9=129.9036 H4-H5-H9= 75.451 H6-C1-H9= 68.9589 C2-H6-H9= 89.1537 C3-H9-H6= 89.1223 H4-H6-H9= 66.1927 H5-H9-H6= 66.1873 H7-C1-H9=117.3635 H7-C2-H9=170.9915 H7-H5-H9= 88.392 H7-H6-H9=119.6496 C1-H8-H9= 65.8219 C2-H9-H8= 97.3661 H8-C3-H9=118.3949 H4-H8-H9= 85.0735 H5-H8-H9= 80.6546 H6-H9-H8=119.6354 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 38.2852750 9.4378842 7.9450622 Leave Link 202 at Fri Mar 20 16:13:53 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 -- -10.20003 -10.19055 -10.17671 -0.77965 -0.65050 Alpha occ. eigenvalues -- -0.56785 -0.45151 -0.42363 -0.41180 -0.36336 Alpha occ. eigenvalues -- -0.35690 -0.20196 Alpha virt. eigenvalues -- -0.04649 0.07185 0.09500 0.10997 0.12993 Alpha virt. eigenvalues -- 0.13961 0.16104 0.22558 0.29595 0.40658 Alpha virt. eigenvalues -- 0.42813 0.48374 0.48551 0.50894 0.53813 Alpha virt. eigenvalues -- 0.55818 0.57026 0.63780 0.64490 0.66200 Alpha virt. eigenvalues -- 0.66351 0.68079 0.69922 0.85652 0.87161 Alpha virt. eigenvalues -- 0.91200 0.94868 0.97386 1.01685 1.26999 Alpha virt. eigenvalues -- 1.30722 1.35256 1.38497 1.41619 1.45854 Alpha virt. eigenvalues -- 1.46450 1.49087 1.57741 1.57933 1.65180 Alpha virt. eigenvalues -- 1.66546 1.69481 1.72440 1.77483 1.79193 Alpha virt. eigenvalues -- 1.86370 1.87345 1.96704 2.03404 2.06107 Alpha virt. eigenvalues -- 2.16157 2.17175 2.21417 2.24083 2.38508 Alpha virt. eigenvalues -- 2.47537 2.52529 2.57593 2.58111 2.82056 Beta occ. eigenvalues -- -10.20003 -10.19054 -10.17671 -0.77965 -0.65049 Beta occ. eigenvalues -- -0.56785 -0.45150 -0.42363 -0.41180 -0.36338 Beta occ. eigenvalues -- -0.35688 -0.20195 Beta virt. eigenvalues -- -0.04651 0.07186 0.09499 0.10997 0.12993 Beta virt. eigenvalues -- 0.13961 0.16104 0.22559 0.29595 0.40658 Beta virt. eigenvalues -- 0.42813 0.48372 0.48553 0.50895 0.53813 Beta virt. eigenvalues -- 0.55817 0.57025 0.63778 0.64492 0.66200 Beta virt. eigenvalues -- 0.66351 0.68079 0.69921 0.85652 0.87159 Beta virt. eigenvalues -- 0.91201 0.94869 0.97388 1.01684 1.27000 Beta virt. eigenvalues -- 1.30724 1.35258 1.38492 1.41612 1.45861 Beta virt. eigenvalues -- 1.46452 1.49086 1.57730 1.57943 1.65182 Beta virt. eigenvalues -- 1.66547 1.69480 1.72440 1.77480 1.79195 Beta virt. eigenvalues -- 1.86367 1.87347 1.96703 2.03404 2.06110 Beta virt. eigenvalues -- 2.16158 2.17174 2.21419 2.24081 2.38509 Beta virt. eigenvalues -- 2.47537 2.52527 2.57565 2.58141 2.82056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.504607 0.444544 0.444523 0.366870 0.366893 -0.034125 2 C 0.444544 4.976739 -0.052795 -0.037910 -0.031267 0.395981 3 C 0.444523 -0.052795 4.976801 -0.031277 -0.037876 -0.009468 4 H 0.366870 -0.037910 -0.031277 0.699909 -0.039341 0.003903 5 H 0.366893 -0.031267 -0.037876 -0.039341 0.699889 0.006186 6 H -0.034125 0.395981 -0.009468 0.003903 0.006186 0.651779 7 H -0.012275 0.375489 0.005435 -0.001979 -0.004942 -0.044655 8 H -0.012273 0.005434 0.375454 -0.004930 -0.001993 0.000381 9 H -0.034125 -0.009463 0.396019 0.006176 0.003914 0.004199 7 8 9 1 C -0.012275 -0.012273 -0.034125 2 C 0.375489 0.005434 -0.009463 3 C 0.005435 0.375454 0.396019 4 H -0.001979 -0.004930 0.006176 5 H -0.004942 -0.001993 0.003914 6 H -0.044655 0.000381 0.004199 7 H 0.663216 -0.000409 0.000381 8 H -0.000409 0.663253 -0.044671 9 H 0.000381 -0.044671 0.651785 Mulliken atomic charges: 1 1 C -0.034639 2 C -0.066753 3 C -0.066816 4 H 0.038578 5 H 0.038537 6 H 0.025818 7 H 0.019738 8 H 0.019753 9 H 0.025784 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042476 2 C -0.021197 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 0.000005 -0.039723 0.039732 0.000303 -0.000313 -0.000021 2 C -0.039723 1.119965 -0.000003 -0.030518 -0.020428 0.006985 3 C 0.039732 -0.000003 -1.119977 0.020461 0.030489 0.000161 4 H 0.000303 -0.030518 0.020461 0.021050 0.000009 0.000146 5 H -0.000313 -0.020428 0.030489 0.000009 -0.021072 -0.000480 6 H -0.000021 0.006985 0.000161 0.000146 -0.000480 -0.050571 7 H -0.001987 0.008679 -0.000179 0.000223 -0.000180 0.003283 8 H 0.001988 0.000180 -0.008682 0.000191 -0.000232 -0.000034 9 H 0.000018 -0.000159 -0.006988 0.000481 -0.000146 0.000000 7 8 9 1 C -0.001987 0.001988 0.000018 2 C 0.008679 0.000180 -0.000159 3 C -0.000179 -0.008682 -0.006988 4 H 0.000223 0.000191 0.000481 5 H -0.000180 -0.000232 -0.000146 6 H 0.003283 -0.000034 0.000000 7 H -0.049213 0.000000 0.000034 8 H 0.000000 0.049225 -0.003282 9 H 0.000034 -0.003282 0.050576 Mulliken atomic spin densities: 1 1 C 0.000002 2 C 1.044977 3 C -1.044985 4 H 0.012345 5 H -0.012354 6 H -0.040532 7 H -0.039341 8 H 0.039353 9 H 0.040534 Sum of Mulliken spin densities= 0.00000 APT atomic charges: 1 1 C 0.060252 2 C -0.025208 3 C -0.025168 4 H -0.030729 5 H -0.030683 6 H 0.018636 7 H 0.007176 8 H 0.007071 9 H 0.018653 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001159 2 C 0.000603 3 C 0.000556 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): = 222.6462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3333 Y= -0.0002 Z= -0.2048 Tot= 0.3912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7022 YY= -21.6953 ZZ= -20.0817 XY= -0.0297 XZ= 0.3731 YZ= 0.0454 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7909 YY= -1.2022 ZZ= 0.4114 XY= -0.0297 XZ= 0.3731 YZ= 0.0454 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.2482 YYY= -0.0298 ZZZ= -17.7714 XYY= -10.6987 XXY= 0.3627 XXZ= -3.5469 XZZ= -8.5580 YZZ= -0.3812 YYZ= -6.5544 XYZ= -0.1909 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -117.9398 YYYY= -30.6582 ZZZZ= -157.8018 XXXY= 0.8703 XXXZ= 21.5738 YYYX= 0.0315 YYYZ= -0.0689 ZZZX= 17.8686 ZZZY= 0.0110 XXYY= -27.4941 XXZZ= -44.1503 YYZZ= -35.3376 XXYZ= 0.1067 YYXZ= 7.7654 ZZXY= -0.9589 N-N= 6.906748288341D+01 E-N=-4.102669977341D+02 KE= 1.168093019157D+02 Exact polarizability: 36.131 -0.273 22.016 -2.667 0.429 38.835 Approx polarizability: 46.166 -0.409 30.487 -0.881 0.648 47.061 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00188 0.00067 0.00063 2 C(13) 0.12316 69.22913 24.70267 23.09235 3 C(13) -0.12313 -69.21090 -24.69617 -23.08627 4 H(1) 0.00561 12.54815 4.47749 4.18561 5 H(1) -0.00562 -12.56344 -4.48295 -4.19071 6 H(1) -0.01305 -29.15635 -10.40371 -9.72551 7 H(1) -0.01263 -28.21748 -10.06870 -9.41234 8 H(1) 0.01263 28.22057 10.06980 9.41337 9 H(1) 0.01305 29.15964 10.40488 9.72661 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.023972 -0.000015 0.023987 2 Atom -0.512176 1.062699 -0.550522 3 Atom 0.534266 -1.063379 0.529113 4 Atom -0.020159 -0.000057 0.020215 5 Atom -0.019393 0.000062 0.019331 6 Atom 0.039928 0.004434 -0.044363 7 Atom 0.039606 0.000253 -0.039858 8 Atom 0.070324 -0.000245 -0.070079 9 Atom -0.026719 -0.004400 0.031119 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003099 0.012152 0.001914 2 Atom 0.185707 0.010848 0.023608 3 Atom 0.102965 -0.021570 0.153215 4 Atom -0.004218 0.009197 0.007077 5 Atom 0.004418 0.010827 -0.006972 6 Atom -0.006006 0.066687 -0.007461 7 Atom -0.002190 -0.057923 0.006969 8 Atom 0.005133 0.002226 -0.005059 9 Atom -0.009227 -0.073422 -0.001895 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0271 -3.639 -1.299 -1.214 0.9693 -0.0948 -0.2269 1 C(13) Bbb 0.0000 -0.002 -0.001 -0.001 0.0701 0.9909 -0.1145 Bcc 0.0271 3.642 1.299 1.215 0.2357 0.0951 0.9672 Baa -0.5541 -74.353 -26.531 -24.801 -0.3676 0.0286 0.9296 2 C(13) Bbb -0.5306 -71.200 -25.406 -23.750 0.9228 -0.1130 0.3684 Bcc 1.0847 145.553 51.937 48.551 0.1156 0.9932 0.0151 Baa -1.0847 -145.561 -51.940 -48.554 -0.0644 0.9934 -0.0952 3 C(13) Bbb 0.5306 71.203 25.407 23.751 0.7451 0.1113 0.6576 Bcc 0.5541 74.358 26.533 24.803 -0.6638 0.0285 0.7473 Baa -0.0235 -12.564 -4.483 -4.191 0.9414 0.2403 -0.2367 4 H(1) Bbb -0.0002 -0.123 -0.044 -0.041 -0.2883 0.9375 -0.1948 Bcc 0.0238 12.687 4.527 4.232 0.1751 0.2516 0.9519 Baa -0.0238 -12.691 -4.529 -4.233 0.9282 -0.2520 -0.2738 5 H(1) Bbb 0.0002 0.126 0.045 0.042 0.3045 0.9373 0.1696 Bcc 0.0236 12.566 4.484 4.191 0.2139 -0.2408 0.9467 Baa -0.0813 -43.357 -15.471 -14.462 -0.4800 0.0426 0.8762 6 H(1) Bbb 0.0035 1.877 0.670 0.626 0.1258 0.9918 0.0206 Bcc 0.0777 41.480 14.801 13.836 0.8682 -0.1201 0.4815 Baa -0.0707 -37.744 -13.468 -12.590 0.4624 -0.0725 0.8837 7 H(1) Bbb 0.0002 0.129 0.046 0.043 0.0991 0.9946 0.0297 Bcc 0.0705 37.615 13.422 12.547 0.8811 -0.0738 -0.4671 Baa -0.0705 -37.611 -13.421 -12.546 -0.0184 0.0732 0.9971 8 H(1) Bbb -0.0002 -0.122 -0.044 -0.041 -0.0700 0.9948 -0.0743 Bcc 0.0707 37.733 13.464 12.586 0.9974 0.0712 0.0132 Baa -0.0777 -41.480 -14.801 -13.836 0.8223 0.1178 0.5567 9 H(1) Bbb -0.0035 -1.880 -0.671 -0.627 -0.0735 0.9921 -0.1015 Bcc 0.0813 43.360 15.472 14.463 -0.5642 0.0425 0.8245 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 20 16:13:54 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.31170704D-01-2.90485394D-04-8.05608144D-02 Polarizability= 3.61310518D+01-2.73192274D-01 2.20159666D+01 -2.66745306D+00 4.29442380D-01 3.88351384D+01 Full mass-weighted force constant matrix: Low frequencies --- -116.7802 -41.1125 -16.4995 -9.1766 -0.0007 -0.0002 Low frequencies --- 0.0005 141.5619 365.5217 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4709457 34.2946969 0.2770736 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 -- -116.7310 140.9933 365.5161 Red. masses -- 1.0105 1.1300 2.0137 Frc consts -- 0.0081 0.0132 0.1585 IR Inten -- 0.0359 17.6488 0.4468 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.05 0.00 0.16 0.00 0.10 2 6 -0.01 0.01 0.00 -0.01 -0.06 0.00 -0.14 0.00 0.10 3 6 0.00 -0.01 -0.01 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 0.09 5 1 0.01 -0.01 -0.02 0.18 0.23 0.11 0.14 -0.02 0.08 6 1 0.06 0.58 0.02 0.08 0.55 0.01 -0.34 -0.06 0.40 7 1 -0.05 -0.39 -0.01 -0.03 -0.31 0.00 -0.32 0.00 -0.22 8 1 -0.03 0.39 -0.04 0.01 -0.30 0.02 -0.34 0.02 -0.19 9 1 0.05 -0.59 0.05 -0.04 0.54 -0.07 0.21 0.06 -0.48 4 5 6 A A A Frequencies -- 410.6353 414.0025 779.7199 Red. masses -- 1.2771 1.1094 1.7148 Frc consts -- 0.1269 0.1120 0.6142 IR Inten -- 3.7646 62.4267 1.8117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.04 0.00 0.00 0.21 0.00 2 6 0.02 0.12 0.00 0.00 0.03 0.00 -0.03 -0.09 -0.01 3 6 0.00 -0.09 0.02 -0.01 0.08 -0.01 0.02 -0.09 0.02 4 1 -0.03 -0.01 0.09 0.09 -0.04 0.05 0.51 -0.28 0.25 5 1 0.02 -0.01 -0.09 -0.10 -0.04 -0.02 -0.46 -0.28 -0.35 6 1 -0.04 -0.44 -0.04 -0.02 -0.17 -0.01 0.08 0.10 -0.14 7 1 -0.06 -0.70 -0.01 -0.05 -0.51 -0.01 0.07 0.05 0.13 8 1 -0.02 0.40 -0.03 0.04 -0.75 0.06 -0.15 0.05 0.00 9 1 -0.04 0.32 -0.01 0.04 -0.33 0.01 0.09 0.10 -0.14 7 8 9 A A A Frequencies -- 894.2117 897.4119 1101.6743 Red. masses -- 1.1892 2.5404 1.2758 Frc consts -- 0.5603 1.2054 0.9123 IR Inten -- 0.0737 0.7376 1.9152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.02 0.12 0.00 0.08 0.10 0.00 0.06 2 6 -0.07 0.03 -0.02 0.09 -0.01 -0.23 -0.06 -0.03 -0.04 3 6 0.05 0.03 0.06 -0.16 0.01 0.18 -0.06 0.03 -0.03 4 1 0.02 0.05 -0.26 0.11 0.01 0.03 -0.26 0.03 0.55 5 1 0.23 0.05 -0.14 0.06 -0.02 0.09 0.38 -0.03 -0.48 6 1 0.18 -0.04 -0.43 -0.11 0.02 0.08 0.10 -0.01 -0.28 7 1 0.17 -0.03 0.40 -0.13 0.03 -0.63 0.06 0.01 0.14 8 1 -0.45 -0.03 0.03 -0.60 -0.02 0.17 0.15 -0.01 -0.01 9 1 0.31 -0.04 -0.36 0.01 -0.02 -0.11 -0.21 0.01 0.21 10 11 12 A A A Frequencies -- 1129.1090 1137.8745 1333.8345 Red. masses -- 1.8788 1.4504 1.6753 Frc consts -- 1.4113 1.1064 1.7561 IR Inten -- 0.0951 2.4698 1.4385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.16 0.13 0.00 0.08 -0.12 0.01 0.20 2 6 -0.03 0.00 -0.15 -0.08 0.04 -0.04 0.05 0.00 -0.02 3 6 0.14 0.00 -0.04 -0.07 -0.04 -0.05 0.00 0.00 -0.05 4 1 -0.32 0.00 0.49 0.35 0.04 -0.40 0.31 0.00 -0.50 5 1 -0.30 0.00 0.51 -0.19 -0.04 0.48 0.30 0.00 -0.51 6 1 0.04 0.00 -0.29 0.12 -0.01 -0.37 0.04 0.00 -0.03 7 1 -0.03 0.01 -0.16 0.07 -0.02 0.21 -0.11 0.01 -0.32 8 1 0.16 0.01 -0.05 0.22 0.02 -0.03 0.34 0.01 -0.04 9 1 0.24 0.00 -0.16 -0.28 0.01 0.28 0.01 0.00 -0.05 13 14 15 A A A Frequencies -- 1386.3520 1426.4944 1447.7952 Red. masses -- 1.0560 1.2742 1.1774 Frc consts -- 1.1958 1.5277 1.4541 IR Inten -- 6.7490 0.1333 0.0598 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 -0.01 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 0.08 0.00 -0.05 0.08 0.00 -0.03 4 1 -0.47 0.45 -0.28 0.04 0.00 -0.06 0.01 -0.03 0.00 5 1 -0.46 -0.45 -0.29 0.04 0.00 -0.06 0.00 0.03 0.01 6 1 0.01 0.00 0.01 -0.30 0.03 0.42 0.29 -0.02 -0.38 7 1 -0.01 0.00 -0.03 0.27 -0.04 0.37 -0.29 0.04 -0.43 8 1 -0.03 0.00 0.01 -0.46 -0.04 -0.07 -0.51 -0.04 -0.06 9 1 0.01 0.00 0.00 -0.24 0.03 0.46 -0.21 0.02 0.42 16 17 18 A A A Frequencies -- 2900.1210 2910.3790 3144.3424 Red. masses -- 1.0926 1.0599 1.0508 Frc consts -- 5.4144 5.2896 6.1212 IR Inten -- 23.3146 23.2833 17.4071 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 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.02 4 1 0.40 0.55 0.25 0.35 0.55 0.22 0.00 0.00 0.00 5 1 -0.38 0.52 -0.23 0.37 -0.58 0.22 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.38 -0.05 0.22 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.36 0.04 0.20 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.05 0.55 9 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.47 -0.07 -0.30 19 20 21 A A A Frequencies -- 3146.9032 3256.3160 3257.4243 Red. masses -- 1.0517 1.1193 1.1187 Frc consts -- 6.1362 6.9926 6.9940 IR Inten -- 4.1258 8.9572 14.0127 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 0.05 -0.03 0.00 0.00 0.09 -0.01 0.00 3 6 0.03 0.00 -0.02 0.04 0.01 0.08 0.01 0.00 0.03 4 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 6 1 -0.49 0.07 -0.29 0.18 -0.03 0.11 -0.55 0.08 -0.35 7 1 0.48 -0.05 -0.27 0.20 -0.02 -0.12 -0.58 0.06 0.34 8 1 -0.02 0.04 0.43 0.04 -0.05 -0.67 0.01 -0.02 -0.22 9 1 -0.36 -0.05 -0.23 -0.56 -0.08 -0.34 -0.19 -0.03 -0.11 ------------------- - 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 -- 47.13930 191.22307 227.15256 X -0.52357 0.85198 0.00036 Y 0.00003 -0.00041 1.00000 Z 0.85198 0.52357 0.00019 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.83740 0.45295 0.38130 Rotational constants (GHZ): 38.28528 9.43788 7.94506 1 imaginary frequencies ignored. Zero-point vibrational energy 188298.9 (Joules/Mol) 45.00451 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 202.86 525.90 590.81 595.66 1121.84 (Kelvin) 1286.57 1291.17 1585.06 1624.53 1637.15 1919.09 1994.65 2052.40 2083.05 4172.62 4187.38 4524.00 4527.69 4685.11 4686.70 Zero-point correction= 0.071719 (Hartree/Particle) Thermal correction to Energy= 0.076444 Thermal correction to Enthalpy= 0.077388 Thermal correction to Gibbs Free Energy= 0.046097 Sum of electronic and zero-point Energies= -117.731475 Sum of electronic and thermal Energies= -117.726751 Sum of electronic and thermal Enthalpies= -117.725806 Sum of electronic and thermal Free Energies= -117.757097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.969 15.215 65.856 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.242 Vibrational 46.192 9.253 6.478 Vibration 1 0.615 1.912 2.790 Vibration 2 0.739 1.543 1.099 Vibration 3 0.775 1.447 0.924 Vibration 4 0.778 1.440 0.913 Q Log10(Q) Ln(Q) Total Bot 0.626214D-21 -21.203277 -48.822349 Total V=0 0.609842D+12 11.785217 27.136466 Vib (Bot) 0.360744D-32 -32.442801 -74.702310 Vib (Bot) 1 0.144178D+01 0.158899 0.365877 Vib (Bot) 2 0.499606D+00 -0.301372 -0.693935 Vib (Bot) 3 0.430645D+00 -0.365881 -0.842471 Vib (Bot) 4 0.426063D+00 -0.370527 -0.853169 Vib (V=0) 0.351312D+01 0.545693 1.256506 Vib (V=0) 1 0.202602D+01 0.306643 0.706071 Vib (V=0) 2 0.120683D+01 0.081645 0.187996 Vib (V=0) 3 0.115989D+01 0.064417 0.148325 Vib (V=0) 4 0.115691D+01 0.063299 0.145752 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.161982D+05 4.209467 9.692656 IRC ts1 checked article IR Spectrum 33 33 22 111 1 11 1 22 11 99 443 3 11 1 88 7 44 3 1 55 44 10 428 3 32 0 99 8 11 6 4 76 74 00 866 4 89 2 74 0 41 6 1 XX XX XX XXX X XX X XX X XX X X XX X XX X X X XX X XX X X X X XX X X X XX X 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 0.000008522 0.000007046 -0.000014967 2 6 0.000015498 -0.000002576 -0.000395379 3 6 -0.000362170 -0.000022556 -0.000011979 4 1 -0.000006367 0.000004244 0.000000351 5 1 -0.000012127 -0.000004628 0.000007831 6 1 0.000265918 -0.000152675 0.000218567 7 1 -0.000235859 0.000096340 0.000125550 8 1 -0.000010829 -0.000087267 -0.000153612 9 1 0.000337414 0.000162072 0.000223638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395379 RMS 0.000164761 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000009( 1) 0.000007( 10) -0.000015( 19) 2 C 0.000015( 2) -0.000003( 11) -0.000395( 20) 3 C -0.000362( 3) -0.000023( 12) -0.000012( 21) 4 H -0.000006( 4) 0.000004( 13) 0.000000( 22) 5 H -0.000012( 5) -0.000005( 14) 0.000008( 23) 6 H 0.000266( 6) -0.000153( 15) 0.000219( 24) 7 H -0.000236( 7) 0.000096( 16) 0.000126( 25) 8 H -0.000011( 8) -0.000087( 17) -0.000154( 26) 9 H 0.000337( 9) 0.000162( 18) 0.000224( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000395379 RMS 0.000164761 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.479730D+00 2 -0.211341D-03 0.422423D+00 3 -0.720425D-02 0.186923D-04 0.487219D+00 4 -0.775428D-01 0.397971D-02 -0.118477D-02 0.624499D+00 5 0.587111D-02 -0.389889D-01 0.884891D-03 -0.683928D-01 0.522166D-01 6 0.689984D-02 0.192818D-02 -0.237170D+00 0.945783D-03 -0.776751D-02 7 -0.202245D+00 -0.346203D-02 0.700188D-01 -0.422406D-02 -0.723426D-03 8 -0.332627D-02 -0.389750D-01 -0.475528D-02 0.168052D-02 0.177528D-02 9 0.620504D-01 -0.259473D-02 -0.112377D+00 0.338936D-01 -0.151325D-02 10 -0.990845D-01 -0.101141D+00 -0.357549D-01 0.270202D-03 -0.352252D-03 11 -0.981096D-01 -0.176269D+00 -0.585885D-01 0.176358D-02 0.323828D-02 12 -0.387193D-01 -0.639065D-01 -0.623277D-01 -0.158693D-01 -0.186763D-01 13 -0.998232D-01 0.102643D+00 -0.383098D-01 -0.255988D-04 0.108117D-02 14 0.965548D-01 -0.176346D+00 0.612384D-01 -0.109039D-02 0.229570D-02 15 -0.354617D-01 0.615398D-01 -0.616576D-01 -0.181478D-01 0.196473D-01 16 0.332845D-02 0.395277D-03 0.466061D-02 -0.264525D+00 0.355237D-01 17 -0.117162D-02 0.568874D-02 -0.751149D-03 0.371796D-01 -0.108002D-01 18 -0.210950D-01 0.382882D-02 -0.758547D-02 -0.126977D+00 0.186278D-01 19 0.364816D-02 -0.532025D-03 -0.527870D-02 -0.274581D+00 0.264549D-01 20 -0.260167D-03 -0.160064D-02 0.718096D-03 0.255094D-01 -0.101760D-01 21 0.265256D-01 -0.179707D-02 -0.676450D-02 0.123519D+00 -0.110750D-01 22 0.395399D-02 0.181940D-02 0.263960D-01 -0.545598D-02 0.354672D-03 23 -0.515262D-03 -0.158761D-02 0.542849D-03 -0.179769D-03 0.896997D-03 24 -0.543617D-02 -0.340463D-03 -0.704993D-02 0.282919D-02 -0.202500D-03 25 -0.119647D-01 -0.349099D-02 -0.133430D-01 0.158478D-02 0.182991D-03 26 0.116840D-02 0.565551D-02 0.691987D-03 -0.449751D-03 -0.457745D-03 27 0.124406D-01 0.132329D-02 0.771264D-02 0.991372D-03 0.746140D-04 6 7 8 9 10 6 0.547318D+00 7 0.384685D-02 0.564020D+00 8 -0.496116D-04 0.371389D-01 0.519684D-01 9 -0.233729D-01 0.320145D-01 0.567708D-01 0.607455D+00 10 -0.377342D-02 -0.222533D-01 -0.179979D-01 -0.690457D-02 0.116106D+00 11 -0.298816D-02 -0.307889D-03 0.230802D-02 0.135030D-02 0.107294D+00 12 -0.186590D-01 0.835424D-02 0.790999D-02 0.494765D-02 0.421483D-01 13 -0.291161D-02 -0.227105D-01 0.168091D-01 -0.427732D-02 0.713396D-02 14 0.870103D-03 0.188713D-02 0.323388D-02 -0.291246D-02 0.117429D-01 15 -0.172630D-01 0.788333D-02 -0.813489D-02 0.432892D-02 0.290335D-02 16 -0.129033D+00 0.144333D-02 -0.162962D-03 0.102459D-02 -0.382168D-04 17 0.194348D-01 0.463816D-03 -0.442553D-03 0.254426D-03 -0.582953D-04 18 -0.129389D+00 -0.237084D-02 -0.122939D-03 0.227915D-02 -0.677992D-03 19 0.126408D+00 0.483045D-03 0.218004D-04 -0.180601D-03 0.240125D-03 20 -0.110308D-01 0.168064D-03 0.897311D-03 0.115426D-03 0.196535D-03 21 -0.124148D+00 -0.293274D-02 -0.406055D-03 -0.540099D-02 -0.302247D-03 22 0.760586D-04 -0.540532D-01 -0.203007D-02 0.116639D-01 0.916282D-03 23 -0.104919D-03 -0.165613D-02 -0.101843D-01 -0.274255D-01 0.909690D-03 24 0.536259D-03 0.145867D-01 -0.282579D-01 -0.344158D+00 0.207819D-03 25 -0.245821D-02 -0.260460D+00 -0.321331D-01 -0.129285D+00 -0.329073D-02 26 -0.292083D-03 -0.335084D-01 -0.105810D-01 -0.240450D-01 -0.593395D-03 27 0.214622D-02 -0.131401D+00 -0.229540D-01 -0.133701D+00 0.215362D-02 11 12 13 14 15 11 0.198991D+00 12 0.667413D-01 0.741321D-01 13 -0.117142D-01 0.276073D-02 0.116671D+00 14 -0.266853D-01 0.718728D-02 -0.107962D+00 0.199077D+00 15 -0.723847D-02 0.426857D-02 0.418966D-01 -0.657267D-01 0.736139D-01 16 0.528309D-03 0.263291D-03 0.199341D-03 -0.101773D-02 0.384332D-03 17 -0.165303D-02 -0.337504D-03 0.244292D-03 -0.119547D-02 0.534718D-03 18 0.335482D-03 -0.278759D-02 -0.742638D-03 -0.532340D-03 -0.401199D-02 19 0.470965D-04 0.491037D-03 0.450029D-03 -0.213388D-04 0.447195D-03 20 0.589235D-03 0.719189D-03 -0.710348D-03 0.680452D-03 -0.663685D-03 21 -0.515528D-03 0.482751D-03 -0.231643D-03 0.482204D-03 0.948964D-03 22 -0.435103D-03 -0.453843D-03 0.500527D-03 0.447456D-03 -0.427754D-03 23 0.675511D-03 0.339514D-03 -0.729796D-03 0.585764D-03 0.144263D-03 24 0.241857D-03 0.457238D-03 0.363834D-03 -0.280509D-03 0.208865D-03 25 0.933820D-03 0.102488D-02 -0.239576D-02 -0.541315D-03 0.522393D-03 26 -0.119491D-02 0.230863D-04 0.338004D-03 -0.164643D-02 -0.102358D-03 27 0.661658D-03 -0.514060D-03 0.145181D-02 -0.325998D-03 -0.436587D-03 16 17 18 19 20 16 0.272002D+00 17 -0.375335D-01 0.661993D-02 18 0.137085D+00 -0.205864D-01 0.132463D+00 19 -0.127982D-01 0.115407D-02 0.131708D-01 0.281883D+00 20 0.232772D-02 0.198989D-02 -0.172773D-02 -0.272123D-01 0.685875D-02 21 -0.137332D-01 0.137783D-02 0.872596D-02 -0.134794D+00 0.117988D-01 22 0.149196D-03 -0.833676D-04 0.316175D-03 0.271235D-03 -0.780992D-04 23 -0.678095D-04 -0.301756D-03 -0.341321D-04 0.130133D-04 0.106355D-02 24 0.122189D-04 -0.443113D-04 0.302812D-03 -0.146824D-03 0.270517D-04 25 0.238260D-03 -0.195014D-03 0.129186D-02 0.403432D-03 0.592108D-04 26 0.695224D-05 0.944842D-04 0.211463D-03 0.747975D-04 -0.302588D-03 27 -0.663140D-03 0.117642D-03 0.257504D-05 -0.117157D-03 0.436646D-04 21 22 23 24 25 21 0.126653D+00 22 0.176234D-02 0.496195D-01 23 0.807818D-04 0.174237D-02 0.684115D-02 24 -0.547484D-03 -0.170225D-01 0.292650D-01 0.358446D+00 25 0.186793D-03 0.409841D-02 0.483695D-03 0.460569D-02 0.271786D+00 26 0.540573D-04 -0.173726D-02 0.201070D-02 -0.408186D-03 0.347007D-01 27 0.497718D-04 -0.223104D-01 -0.280784D-02 -0.819563D-02 0.137454D+00 26 27 26 0.642195D-02 27 0.238670D-01 0.132936D+00 Force constants in 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0.771264D-02 0.214622D-02 21 22 23 24 25 21 0.607455D+00 22 0.494765D-02 0.741321D-01 23 0.432892D-02 0.426857D-02 0.736139D-01 24 0.227915D-02 -0.278759D-02 -0.401199D-02 0.132463D+00 25 -0.540099D-02 0.482751D-03 0.948964D-03 0.872596D-02 0.126653D+00 26 -0.344158D+00 0.457238D-03 0.208865D-03 0.302812D-03 -0.547484D-03 27 -0.133701D+00 -0.514060D-03 -0.436587D-03 0.257504D-05 0.497718D-04 26 27 26 0.358446D+00 27 -0.819563D-02 0.132936D+00 Leave Link 716 at Fri Mar 20 16:13:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) This type of calculation cannot be archived. If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 41 minutes 11.4 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 20 16:13:57 2009.