Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2418058.cx1/Gau-1196.inp -scrdir=/tmp/pbs.2418058.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 1197. 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 17-Mar-2009 ****************************************** %chk=/work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk9 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- #p opt=(calcall,maxstep=5) guess=read freq geom=check ub3lyp/cc-pvdz n osymm ---------------------------------------------------------------------- 1/8=5,10=4,14=-1,18=20,26=3,29=2,38=1/1,3; 2/9=110,15=1,40=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; 1/8=5,10=4,14=-1,18=20/3(3); 2/9=110,15=1/2; 7/8=1,9=1,25=1,30=1,44=-1/16; 99//99; 2/9=110,15=1/2; 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; 1/8=5,10=4,14=-1,18=20/3(-8); 2/9=110,15=1/2; 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 Tue Mar 17 17:30:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) --------------------------------------- stabilite de la fonction donde et reopt --------------------------------------- No Z-matrix found on checkpoint file. Cartesian coordinates read from the checkpoint file: /work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk9.chk Charge = 0 Multiplicity = 1 C -0.006163720000 -0.011251320000 -0.000008960000 C 1.484785700000 0.000170770000 0.004505950000 C -0.675804500000 1.320908460000 -0.003553460000 H -0.373115950000 -0.604348600000 -0.869955310000 H -0.366927610000 -0.607265250000 0.870532140000 H 2.010786000000 0.904639860000 0.317113280000 H 2.035521120000 -0.912223230000 -0.238139240000 H -0.119114950000 2.230547130000 -0.242934410000 H -1.737705410000 1.405867020000 0.236472580000 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 Tue Mar 17 17:30:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.491 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.491 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.115 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.115 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.092 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.093 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.093 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.092 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2488 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6049 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 108.9822 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0016 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.52 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 102.6116 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 119.2671 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.7879 calculate D2E/DX2 analytically ! ! A9 A(6,2,7) 120.8137 calculate D2E/DX2 analytically ! ! A10 A(1,3,8) 121.021 calculate D2E/DX2 analytically ! ! A11 A(1,3,9) 120.38 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 118.5989 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) 19.1206 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -165.01 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,6) 143.2462 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,7) -40.8844 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) -105.1845 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,7) 70.6848 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,8) 14.8486 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,9) -165.03 calculate D2E/DX2 analytically ! ! D9 D(4,1,3,8) -109.587 calculate D2E/DX2 analytically ! ! D10 D(4,1,3,9) 70.5344 calculate D2E/DX2 analytically ! ! D11 D(5,1,3,8) 138.8771 calculate D2E/DX2 analytically ! ! D12 D(5,1,3,9) -41.0015 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 42 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 17:30:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006164 -0.011251 -0.000009 2 6 0 1.484786 0.000171 0.004506 3 6 0 -0.675805 1.320908 -0.003553 4 1 0 -0.373116 -0.604349 -0.869955 5 1 0 -0.366928 -0.607265 0.870532 6 1 0 2.010786 0.904640 0.317113 7 1 0 2.035521 -0.912223 -0.238139 8 1 0 -0.119115 2.230547 -0.242934 9 1 0 -1.737705 1.405867 0.236473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491000 0.000000 3 C 1.491000 2.532304 0.000000 4 H 1.115000 2.140543 2.132812 0.000000 5 H 1.115000 2.132562 2.139459 1.740501 0.000000 6 H 2.237746 1.092000 2.737494 3.060909 2.871524 7 H 2.244311 1.093000 3.520397 2.509086 2.663440 8 H 2.257749 2.758315 1.093000 2.914499 3.058496 9 H 2.249974 3.523385 1.092000 2.669692 2.516697 6 7 8 9 6 H 0.000000 7 H 1.899976 0.000000 8 H 2.570634 3.810444 0.000000 9 H 3.782713 4.453767 1.878766 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.7878975 9.4765895 8.0085181 Leave Link 202 at Tue Mar 17 17:30:37 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 69.1042605484 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 Tue Mar 17 17:30:39 2009, MaxMem= 157286400 cpu: 0.1 (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 Tue Mar 17 17:30:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 17:30:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk9.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9835 Leave Link 401 at Tue Mar 17 17:30:45 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= -117.803127530626 DIIS: error= 1.97D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803127530626 IErMin= 1 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 1.26D-09 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=9.76D-07 MaxDP=1.90D-05 OVMax= 1.67D-05 Cycle 2 Pass 1 IDiag 1: E= -117.803127531200 Delta-E= -0.000000000574 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803127531200 IErMin= 2 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 3.37D-11 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.102D+01 Coeff: -0.156D-01 0.102D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.74D-06 DE=-5.74D-10 OVMax= 2.91D-06 Cycle 3 Pass 1 IDiag 1: E= -117.803127531205 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803127531205 IErMin= 3 ErrMin= 2.54D-07 ErrMax= 2.54D-07 EMaxC= 1.00D-01 BMatC= 2.90D-11 BMatP= 3.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-01 0.500D+00 0.531D+00 Coeff: -0.310D-01 0.500D+00 0.531D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=1.25D-06 DE=-5.46D-12 OVMax= 1.09D-06 Cycle 4 Pass 1 IDiag 1: E= -117.803127531213 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.03D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803127531213 IErMin= 4 ErrMin= 3.03D-08 ErrMax= 3.03D-08 EMaxC= 1.00D-01 BMatC= 4.88D-13 BMatP= 2.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-02 0.518D-01 0.129D+00 0.825D+00 Coeff: -0.588D-02 0.518D-01 0.129D+00 0.825D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.72D-09 MaxDP=9.62D-08 DE=-7.90D-12 OVMax= 2.43D-07 SCF Done: E(UB+HF-LYP) = -117.803127531 A.U. after 4 cycles Convg = 0.6720D-08 -V/T = 2.0085 S**2 = 0.9835 KE= 1.168086183763D+02 PE=-4.103441077759D+02 EE= 1.066281013200D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9835, after 0.0524 Leave Link 502 at Tue Mar 17 17:30:54 2009, MaxMem= 157286400 cpu: 7.7 (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 Tue Mar 17 17:30:56 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 Tue Mar 17 17:30:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 17:31:00 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 Tue Mar 17 17:32:00 2009, MaxMem= 157286400 cpu: 57.1 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 17:32:56 2009, MaxMem= 157286400 cpu: 54.7 (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 -- -10.19896 -10.19100 -10.17699 -0.77966 -0.64959 Alpha occ. eigenvalues -- -0.56714 -0.45147 -0.43057 -0.40571 -0.36105 Alpha occ. eigenvalues -- -0.35764 -0.20288 Alpha virt. eigenvalues -- -0.04742 0.07271 0.09762 0.10950 0.12623 Alpha virt. eigenvalues -- 0.13931 0.16563 0.22613 0.28659 0.41200 Alpha virt. eigenvalues -- 0.42539 0.48459 0.48593 0.50876 0.53693 Alpha virt. eigenvalues -- 0.54997 0.57270 0.63464 0.64626 0.65916 Alpha virt. eigenvalues -- 0.66512 0.67890 0.69289 0.85689 0.87925 Alpha virt. eigenvalues -- 0.91153 0.95861 0.98201 1.01775 1.26112 Alpha virt. eigenvalues -- 1.30813 1.34771 1.39430 1.42533 1.44727 Alpha virt. eigenvalues -- 1.47175 1.48941 1.56867 1.57979 1.65193 Alpha virt. eigenvalues -- 1.66644 1.69649 1.72277 1.77751 1.78713 Alpha virt. eigenvalues -- 1.85268 1.88162 1.95365 2.04801 2.06862 Alpha virt. eigenvalues -- 2.15429 2.17953 2.20248 2.23193 2.39129 Alpha virt. eigenvalues -- 2.43929 2.52697 2.57440 2.61945 2.80786 Beta occ. eigenvalues -- -10.19895 -10.19072 -10.17725 -0.77953 -0.64986 Beta occ. eigenvalues -- -0.56700 -0.45111 -0.43056 -0.40590 -0.36226 Beta occ. eigenvalues -- -0.35663 -0.20249 Beta virt. eigenvalues -- -0.04769 0.07294 0.09713 0.10980 0.12613 Beta virt. eigenvalues -- 0.13933 0.16563 0.22622 0.28644 0.41297 Beta virt. eigenvalues -- 0.42486 0.48337 0.48676 0.50939 0.53776 Beta virt. eigenvalues -- 0.54845 0.57304 0.63480 0.64618 0.65919 Beta virt. eigenvalues -- 0.66500 0.67900 0.69275 0.85646 0.87803 Beta virt. eigenvalues -- 0.91217 0.95625 0.99007 1.01272 1.26145 Beta virt. eigenvalues -- 1.30893 1.34827 1.39197 1.42250 1.44818 Beta virt. eigenvalues -- 1.47429 1.48977 1.56626 1.58141 1.65751 Beta virt. eigenvalues -- 1.66210 1.69606 1.72263 1.77574 1.78850 Beta virt. eigenvalues -- 1.85287 1.88182 1.95273 2.04693 2.07105 Beta virt. eigenvalues -- 2.15353 2.17981 2.20469 2.22947 2.39159 Beta virt. eigenvalues -- 2.43917 2.52707 2.57213 2.62197 2.80764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.505572 0.446184 0.444852 0.366784 0.366137 -0.034912 2 C 0.446184 4.975078 -0.052892 -0.027139 -0.041355 0.393340 3 C 0.444852 -0.052892 4.978452 -0.041205 -0.027066 -0.007987 4 H 0.366784 -0.027139 -0.041205 0.700403 -0.038910 0.007414 5 H 0.366137 -0.041355 -0.027066 -0.038910 0.701158 0.002179 6 H -0.034912 0.393340 -0.007987 0.007414 0.002179 0.652953 7 H -0.013811 0.374739 0.005390 -0.007226 0.000418 -0.043319 8 H -0.034737 -0.007913 0.394844 0.002740 0.007028 0.003343 9 H -0.013425 0.005329 0.375308 0.000233 -0.006996 0.000467 7 8 9 1 C -0.013811 -0.034737 -0.013425 2 C 0.374739 -0.007913 0.005329 3 C 0.005390 0.394844 0.375308 4 H -0.007226 0.002740 0.000233 5 H 0.000418 0.007028 -0.006996 6 H -0.043319 0.003343 0.000467 7 H 0.662993 0.000469 -0.000415 8 H 0.000469 0.652476 -0.044505 9 H -0.000415 -0.044505 0.664150 Mulliken atomic charges: 1 1 C -0.032644 2 C -0.065369 3 C -0.069695 4 H 0.036906 5 H 0.037407 6 H 0.026523 7 H 0.020761 8 H 0.026256 9 H 0.019855 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041670 2 C -0.018086 3 C -0.023584 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 0.000661 -0.040880 0.041016 -0.002553 0.002151 0.000523 2 C -0.040880 1.111746 0.000002 -0.012293 -0.035817 0.008822 3 C 0.041016 0.000002 -1.111618 0.035130 0.012920 -0.001611 4 H -0.002553 -0.012293 0.035130 -0.043662 0.000507 -0.000937 5 H 0.002151 -0.035817 0.012920 0.000507 0.042464 0.000444 6 H 0.000523 0.008822 -0.001611 -0.000937 0.000444 -0.051442 7 H -0.001704 0.009493 -0.000195 -0.000746 0.000415 0.002791 8 H -0.000534 0.001588 -0.008745 -0.000495 0.000977 -0.000066 9 H 0.001675 0.000235 -0.009804 -0.000738 0.001148 -0.000047 7 8 9 1 C -0.001704 -0.000534 0.001675 2 C 0.009493 0.001588 0.000235 3 C -0.000195 -0.008745 -0.009804 4 H -0.000746 -0.000495 -0.000738 5 H 0.000415 0.000977 0.001148 6 H 0.002791 -0.000066 -0.000047 7 H -0.050445 0.000028 -0.000002 8 H 0.000028 0.051771 -0.002790 9 H -0.000002 -0.002790 0.050712 Mulliken atomic spin densities: 1 1 C 0.000355 2 C 1.042896 3 C -1.042906 4 H -0.025787 5 H 0.025209 6 H -0.041523 7 H -0.040365 8 H 0.041733 9 H 0.040389 Sum of Mulliken spin densities= 0.00000 APT atomic charges: 1 1 C 0.060602 2 C -0.026311 3 C -0.026794 4 H -0.029927 5 H -0.030433 6 H 0.018846 7 H 0.009713 8 H 0.017844 9 H 0.006460 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000242 2 C 0.002248 3 C -0.002490 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): = 220.9223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2017 Y= -0.3374 Z= 0.0428 Tot= 0.3954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2410 YY= -19.7760 ZZ= -21.5087 XY= 0.2978 XZ= -0.1975 YZ= 0.2343 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2676 YY= 0.7326 ZZ= -1.0001 XY= 0.2978 XZ= -0.1975 YZ= 0.2343 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5726 YYY= -25.8281 ZZZ= -0.1550 XYY= -3.6157 XXY= -8.5737 XXZ= 0.6975 XZZ= -6.2608 YZZ= -10.3570 YYZ= -0.6026 XYZ= 0.4119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.7988 YYYY= -117.0124 ZZZZ= -31.6001 XXXY= 17.6159 XXXZ= -0.3136 YYYX= 21.4005 YYYZ= -1.7507 ZZZX= 0.3730 ZZZY= -0.5279 XXYY= -43.9619 XXZZ= -34.6131 YYZZ= -26.9607 XXYZ= 2.2575 YYXZ= -0.3493 ZZXY= 7.7357 N-N= 6.910426054836D+01 E-N=-4.103441076437D+02 KE= 1.168086183763D+02 Exact polarizability: 38.673 -2.903 35.859 -1.013 0.857 22.711 Approx polarizability: 46.960 -1.307 45.863 -1.423 1.141 31.349 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00014 0.07689 0.02744 0.02565 2 C(13) 0.11883 66.79302 23.83341 22.27975 3 C(13) -0.11666 -65.57323 -23.39816 -21.87287 4 H(1) -0.01227 -27.41592 -9.78268 -9.14497 5 H(1) 0.01191 26.61373 9.49644 8.87738 6 H(1) -0.01296 -28.95392 -10.33148 -9.65799 7 H(1) -0.01291 -28.85503 -10.29619 -9.62500 8 H(1) 0.01305 29.16048 10.40518 9.72689 9 H(1) 0.01287 28.75866 10.26180 9.59286 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.023618 -0.022958 -0.000660 2 Atom -0.549767 -0.397549 0.947316 3 Atom 0.463717 0.518472 -0.982189 4 Atom 0.018824 -0.019403 0.000579 5 Atom 0.020526 -0.020176 -0.000349 6 Atom -0.050800 0.041521 0.009279 7 Atom -0.039357 0.037809 0.001548 8 Atom 0.029650 -0.023265 -0.006384 9 Atom -0.066697 0.069246 -0.002549 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.012282 -0.005110 -0.006127 2 Atom 0.021038 -0.038076 -0.447741 3 Atom -0.055827 -0.349265 -0.182328 4 Atom 0.011778 0.007153 -0.004895 5 Atom 0.008464 -0.007305 0.003941 6 Atom 0.061070 0.016730 0.014278 7 Atom -0.055637 -0.017659 0.007511 8 Atom -0.072829 0.001046 0.017813 9 Atom 0.003383 0.014759 -0.010252 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0269 -3.606 -1.287 -1.203 -0.2149 0.9595 0.1824 1 C(13) Bbb -0.0012 -0.167 -0.060 -0.056 0.2583 -0.1242 0.9580 Bcc 0.0281 3.773 1.346 1.259 0.9419 0.2530 -0.2211 Baa -0.5547 -74.435 -26.560 -24.829 0.9219 -0.3772 -0.0891 2 C(13) Bbb -0.5292 -71.008 -25.337 -23.686 0.3867 0.8797 0.2767 Bcc 1.0839 145.442 51.897 48.514 -0.0260 -0.2896 0.9568 Baa -1.0847 -145.556 -51.938 -48.552 0.2225 0.1178 0.9678 3 C(13) Bbb 0.5286 70.939 25.313 23.663 0.6358 0.7350 -0.2357 Bcc 0.5561 74.617 26.625 24.890 0.7391 -0.6677 -0.0887 Baa -0.0246 -13.100 -4.675 -4.370 -0.2929 0.9194 0.2624 4 H(1) Bbb 0.0010 0.530 0.189 0.177 -0.1640 -0.3187 0.9336 Bcc 0.0236 12.570 4.485 4.193 0.9420 0.2304 0.2441 Baa -0.0231 -12.350 -4.407 -4.120 -0.2227 0.9462 -0.2349 5 H(1) Bbb -0.0008 -0.424 -0.151 -0.141 0.2090 0.2817 0.9365 Bcc 0.0239 12.774 4.558 4.261 0.9522 0.1594 -0.2605 Baa -0.0820 -43.767 -15.617 -14.599 0.8967 -0.4320 -0.0967 6 H(1) Bbb 0.0041 2.192 0.782 0.731 -0.0406 -0.2978 0.9538 Bcc 0.0779 41.575 14.835 13.868 0.4409 0.8513 0.2845 Baa -0.0706 -37.657 -13.437 -12.561 0.8814 0.4407 0.1699 7 H(1) Bbb 0.0004 0.205 0.073 0.068 -0.0510 -0.2689 0.9618 Bcc 0.0702 37.452 13.364 12.493 -0.4695 0.8565 0.2145 Baa -0.0776 -41.382 -14.766 -13.804 0.5508 0.8077 -0.2102 8 H(1) Bbb -0.0041 -2.204 -0.786 -0.735 0.2086 0.1107 0.9717 Bcc 0.0817 43.586 15.553 14.539 0.8082 -0.5790 -0.1075 Baa -0.0701 -37.428 -13.355 -12.485 0.9749 -0.0398 -0.2189 9 H(1) Bbb -0.0005 -0.291 -0.104 -0.097 0.2223 0.1311 0.9661 Bcc 0.0707 37.719 13.459 12.582 0.0097 0.9906 -0.1367 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 17 17:32:58 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 17:33:01 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 Tue Mar 17 17:33:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 17:33:55 2009, MaxMem= 157286400 cpu: 51.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.93631369D-02-1.32747522D-01 1.68195798D-02 Polarizability= 3.86729721D+01-2.90318300D+00 3.58588990D+01 -1.01298103D+00 8.56794565D-01 2.27114935D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176246 0.000184664 -0.001070872 2 6 -0.003870392 -0.000001142 -0.001014413 3 6 0.000330487 -0.000189342 0.001809527 4 1 0.000673674 -0.000843013 0.000048376 5 1 -0.001223661 0.000244981 0.000311687 6 1 0.003294571 -0.001564504 -0.000068640 7 1 0.001444905 0.002135939 0.000747438 8 1 -0.000442644 -0.000067495 -0.000462141 9 1 -0.000030694 0.000099912 -0.000300963 ------------------------------------------------------------------- Cartesian Forces: Max 0.003870392 RMS 0.001283694 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.483341D+00 2 -0.316484D-02 0.478218D+00 3 0.224324D-02 0.194827D-02 0.433043D+00 4 -0.235207D+00 0.461058D-02 -0.483905D-02 0.533771D+00 5 -0.324477D-02 -0.748312D-01 -0.102105D-01 -0.545035D-02 0.591448D+00 6 -0.115109D-02 -0.137681D-01 -0.429849D-01 0.901676D-02 0.166259D+00 7 -0.109206D+00 0.612986D-01 0.510043D-02 -0.236727D-01 0.333925D-01 8 0.694492D-01 -0.201737D+00 0.833870D-02 0.442818D-02 -0.416763D-02 9 0.112768D-01 0.455960D-02 -0.413053D-01 0.308942D-03 -0.365412D-02 10 -0.628492D-01 -0.338597D-01 -0.611274D-01 -0.157499D-01 -0.192712D-01 11 -0.405417D-01 -0.992071D-01 -0.102959D+00 -0.221203D-02 -0.392498D-03 12 -0.639994D-01 -0.951462D-01 -0.179274D+00 0.540721D-03 0.950582D-03 13 -0.608808D-01 -0.402911D-01 0.641280D-01 -0.192833D-01 -0.144456D-01 14 -0.337116D-01 -0.998554D-01 0.101603D+00 -0.438816D-02 0.439535D-03 15 0.555839D-01 0.999221D-01 -0.179103D+00 0.453873D-02 -0.170485D-02 16 -0.865157D-02 -0.212343D-01 -0.917896D-02 -0.117726D+00 -0.114155D+00 17 0.398016D-02 0.214700D-02 -0.129878D-02 -0.117421D+00 -0.252782D+00 18 0.148577D-02 0.200665D-02 0.596394D-02 -0.418562D-01 -0.855996D-01 19 -0.720833D-02 0.255667D-01 0.494451D-02 -0.124619D+00 0.119386D+00 20 -0.507778D-02 0.378670D-02 0.122252D-02 0.122769D+00 -0.256191D+00 21 -0.218553D-02 0.442521D-03 -0.768963D-03 0.315153D-01 -0.672469D-01 22 0.716900D-02 0.120263D-01 -0.251980D-02 0.207796D-02 0.991333D-03 23 -0.131631D-01 -0.120921D-01 0.622467D-02 -0.248403D-02 0.166222D-02 24 -0.137486D-02 -0.182176D-02 0.551885D-02 0.505110D-03 0.813502D-03 25 -0.650683D-02 -0.495226D-02 0.124908D-02 0.408666D-03 0.279710D-02 26 0.254744D-01 0.357154D-02 -0.486791D-02 0.148608D-03 -0.518520D-02 27 -0.187870D-02 0.185692D-02 -0.108925D-02 0.269635D-03 0.392679D-03 6 7 8 9 10 6 0.967225D-01 7 0.345629D-02 0.584017D+00 8 0.156977D-02 0.196507D-01 0.553896D+00 9 0.196574D-02 -0.129702D+00 -0.637998D-01 0.823610D-01 10 -0.212210D-01 0.412596D-02 0.730371D-02 0.830934D-02 0.744368D-01 11 -0.135674D-02 -0.302831D-02 -0.228477D-01 -0.165357D-01 0.421079D-01 12 0.151163D-02 0.352933D-02 -0.311036D-02 0.342705D-02 0.668728D-01 13 0.190147D-01 0.502210D-02 0.871566D-02 -0.822693D-02 0.410013D-02 14 0.960549D-04 -0.804489D-02 -0.216580D-01 0.191864D-01 0.308470D-02 15 0.318105D-02 -0.637989D-03 -0.746496D-03 0.167710D-02 0.713827D-02 16 -0.402652D-01 0.222682D-02 -0.235636D-02 0.145638D-03 -0.483299D-02 17 -0.830861D-01 0.122689D-02 0.150018D-02 0.445809D-03 0.317316D-03 18 -0.351560D-01 -0.379676D-03 -0.924704D-03 -0.373365D-03 -0.355914D-03 19 0.308204D-01 -0.528898D-02 -0.269481D-02 0.105827D-02 0.122305D-02 20 -0.684536D-01 -0.632016D-04 0.462354D-03 -0.396256D-04 0.339725D-03 21 -0.255016D-01 -0.251208D-03 -0.300050D-03 0.693079D-03 0.621829D-03 22 -0.187430D-03 -0.128831D+00 -0.125391D+00 0.438227D-01 -0.327263D-03 23 -0.314809D-03 -0.122890D+00 -0.251224D+00 0.583870D-01 0.367657D-03 24 -0.398343D-03 0.441205D-01 0.584443D-01 -0.235554D-01 0.160745D-03 25 0.516611D-03 -0.328393D+00 0.208947D-01 0.730069D-01 -0.126562D-03 26 -0.945591D-03 0.184576D-01 -0.542239D-01 0.145044D-02 -0.390170D-03 27 0.659920D-03 0.747640D-01 0.528608D-03 -0.248899D-01 -0.398573D-03 11 12 13 14 15 11 0.116331D+00 12 0.108178D+00 0.201417D+00 13 0.305497D-02 -0.746122D-02 0.729325D-01 14 0.723132D-02 -0.117884D-01 0.415414D-01 0.116522D+00 15 0.118812D-01 -0.259526D-01 -0.662016D-01 -0.108612D+00 0.201352D+00 16 -0.738615D-03 0.566766D-03 -0.187556D-02 -0.550410D-03 -0.422709D-04 17 0.382396D-03 0.114007D-02 0.161972D-03 -0.925720D-04 -0.115424D-03 18 -0.371226D-03 -0.545031D-03 -0.218822D-03 -0.163949D-03 -0.153662D-02 19 -0.136507D-03 -0.449782D-03 -0.245834D-05 -0.332868D-03 0.539873D-03 20 0.470296D-03 0.736679D-05 0.466980D-03 -0.100576D-03 -0.222161D-04 21 0.959841D-03 0.714224D-03 -0.606056D-03 0.250555D-03 0.371126D-03 22 0.107482D-02 0.146202D-03 -0.564048D-03 0.241894D-02 -0.718025D-03 23 -0.199760D-02 0.256786D-03 0.124390D-02 -0.361262D-02 -0.100305D-02 24 -0.122097D-03 -0.165571D-02 0.894721D-04 0.498163D-03 -0.770434D-03 25 0.419388D-03 0.254671D-03 0.551469D-03 -0.170839D-04 -0.200837D-03 26 0.301397D-04 -0.487855D-03 -0.448154D-03 0.112604D-02 0.401079D-03 27 0.326121D-03 0.357877D-03 -0.517475D-03 -0.106894D-02 0.781487D-03 16 17 18 19 20 16 0.122005D+00 17 0.124774D+00 0.258645D+00 18 0.448516D-01 0.870430D-01 0.316526D-01 19 0.857992D-02 -0.125368D-01 -0.342248D-02 0.127805D+00 20 0.128628D-01 -0.101333D-01 -0.255515D-02 -0.131116D+00 0.261086D+00 21 0.423657D-02 -0.427772D-02 0.231008D-03 -0.331843D-01 0.700385D-01 22 0.137527D-05 -0.528152D-03 -0.208870D-03 0.741895D-04 -0.790560D-04 23 0.114382D-02 0.195160D-03 0.386713D-03 0.161579D-03 0.362944D-03 24 -0.375949D-03 -0.591558D-05 0.153702D-04 -0.974049D-04 -0.125662D-03 25 0.272441D-03 0.261474D-04 0.104543D-03 -0.563467D-03 -0.102104D-03 26 0.254070D-03 0.138135D-03 0.178268D-03 0.170286D-02 0.257256D-03 27 0.617938D-04 0.155124D-03 -0.251890D-03 -0.209069D-03 -0.720961D-04 21 22 23 24 25 21 0.234425D-01 22 -0.881535D-04 0.128032D+00 23 -0.707520D-04 0.130849D+00 0.262238D+00 24 -0.285461D-03 -0.448557D-01 -0.624456D-01 0.199700D-01 25 -0.584407D-04 -0.763176D-02 0.477152D-02 0.182815D-02 0.341989D+00 26 0.204012D-03 -0.213618D-01 0.446782D-02 0.476506D-02 -0.238375D-01 27 0.110412D-02 0.460911D-02 -0.142091D-02 0.116118D-02 -0.767007D-01 26 27 26 0.498181D-01 27 -0.697505D-03 0.221665D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.316020D+00 2 0.110973D-01 0.315150D+00 3 0.755581D-02 0.135183D-01 0.302468D+00 4 0.136092D-01 0.777208D-02 0.579899D-02 0.302148D+00 5 0.183526D-02 0.110716D-03 -0.310077D-04 0.448121D-04 0.361541D+00 6 0.153346D-02 0.217302D-04 0.596685D-03 0.317752D-03 -0.875279D-03 7 0.127434D-03 0.140703D-02 0.322462D-04 -0.379645D-04 0.473768D-03 8 0.485051D-04 0.137635D-02 0.340019D-03 0.605117D-03 -0.138817D-03 9 0.201176D-01 0.196353D-01 -0.426444D-02 -0.414801D-02 -0.417871D-02 10 0.734696D-02 -0.165877D-01 0.314166D-02 -0.176077D-02 0.327491D-02 11 0.674783D-02 -0.157586D-01 -0.223438D-02 0.219213D-02 0.140123D-02 12 -0.157140D-01 0.702650D-02 0.212017D-02 -0.219104D-02 0.242412D-03 13 -0.168525D-01 0.755470D-02 -0.170289D-02 0.296429D-02 0.945026D-03 14 -0.477477D-02 -0.493682D-02 0.397198D-02 0.397304D-02 -0.132852D-02 15 0.105476D-01 -0.465379D-02 0.265958D-02 0.986440D-03 0.427647D-02 16 0.764213D-02 0.454816D-02 -0.165178D-02 0.506256D-04 -0.102586D-01 17 -0.181906D-01 0.134684D-03 -0.100117D-02 -0.100868D-02 0.600582D-02 18 -0.473086D-02 0.961743D-02 0.110031D-02 0.255333D-02 0.957175D-03 19 0.447303D-02 0.780556D-02 -0.305465D-04 -0.162936D-02 -0.184571D-03 20 0.256993D-03 -0.174202D-01 -0.107066D-02 -0.924038D-03 -0.772570D-03 21 -0.349261D-03 0.901514D-04 -0.256401D-02 0.283176D-02 -0.574303D-03 22 -0.112625D-02 0.550189D-03 -0.250111D-02 0.323546D-02 0.533492D-04 23 -0.636771D-04 0.107143D-01 -0.327985D-03 -0.477512D-02 -0.699686D-03 24 -0.840663D-03 0.111743D-01 -0.265087D-03 -0.437142D-02 -0.720334D-04 25 0.156562D-02 -0.117506D-01 0.479577D-02 0.143549D-03 0.134972D-03 26 0.788633D-03 -0.112906D-01 0.485866D-02 0.547254D-03 0.762624D-03 27 0.319126D-03 0.198089D-03 0.277058D-02 -0.251688D-02 0.765367D-03 28 0.787507D-03 -0.135790D-02 0.327885D-02 -0.248110D-02 0.746944D-03 29 -0.116723D-01 0.184304D-02 -0.682206D-05 0.481634D-02 -0.690247D-03 30 -0.112039D-01 0.287055D-03 0.501448D-03 0.485212D-02 -0.708670D-03 31 0.106697D-01 0.168331D-03 -0.491029D-02 -0.240176D-03 0.266345D-03 32 0.111381D-01 -0.138766D-02 -0.440202D-02 -0.204387D-03 0.247922D-03 6 7 8 9 10 6 0.359213D+00 7 -0.137621D-03 0.359505D+00 8 0.166229D-03 -0.130452D-03 0.361139D+00 9 0.472818D-02 -0.403434D-02 0.469478D-02 0.117650D+00 10 -0.198502D-02 0.848668D-03 -0.158598D-02 -0.400596D-01 0.549864D-01 11 -0.113913D-02 0.286295D-03 -0.972894D-03 -0.364428D-01 0.266698D-02 12 -0.982692D-03 0.157773D-02 -0.108240D-02 -0.368724D-01 -0.223123D-01 13 -0.157320D-02 0.301102D-02 -0.199527D-02 -0.397570D-01 0.199460D-01 14 0.411444D-03 -0.135219D-02 0.403788D-03 0.237975D-01 -0.115436D-01 15 -0.102619D-01 0.105939D-02 -0.697817D-03 -0.111123D-01 0.888999D-02 16 0.420386D-02 -0.214768D-03 0.100469D-02 0.135925D-01 -0.797156D-02 17 0.608122D-02 -0.844751D-03 -0.310547D-03 -0.255445D-02 -0.886517D-03 18 -0.696025D-03 0.399255D-02 -0.105207D-01 -0.110384D-01 0.227977D-02 19 0.984385D-03 -0.105129D-01 0.396520D-02 0.135489D-01 -0.355779D-02 20 -0.288225D-03 0.652056D-02 0.655556D-02 -0.250788D-02 0.127658D-02 21 -0.315878D-03 0.619008D-03 -0.341618D-03 0.483249D-03 0.404331D-02 22 0.299838D-03 0.581752D-03 -0.412666D-03 -0.795041D-03 0.451091D-02 23 0.308520D-03 0.378229D-03 0.456480D-03 0.704147D-02 -0.107160D-01 24 0.924236D-03 0.340973D-03 0.385432D-03 0.576318D-02 -0.102484D-01 25 -0.811697D-03 -0.632660D-03 -0.382702D-03 -0.429600D-02 0.515040D-02 26 -0.195981D-03 -0.669916D-03 -0.453750D-03 -0.557429D-02 0.561800D-02 27 -0.296087D-03 -0.111527D-03 0.391612D-04 0.139539D-03 0.117434D-01 28 -0.371826D-03 -0.228123D-03 -0.226987D-04 -0.131211D-02 0.125515D-01 29 -0.375624D-03 0.478015D-03 -0.469449D-03 -0.405150D-02 -0.134395D-01 30 -0.451364D-03 0.361419D-03 -0.531309D-03 -0.550315D-02 -0.126314D-01 31 0.450573D-03 -0.281788D-03 0.632618D-03 0.727713D-02 0.151128D-02 32 0.374834D-03 -0.398384D-03 0.570758D-03 0.582548D-02 0.231938D-02 11 12 13 14 15 11 0.517112D-01 12 0.182636D-01 0.523658D-01 13 -0.222372D-01 0.266932D-02 0.545627D-01 14 -0.109636D-01 -0.110626D-01 -0.114929D-01 0.209463D-01 15 0.404579D-02 -0.470711D-03 0.255494D-02 -0.287440D-02 0.763015D-01 16 -0.455515D-02 -0.137886D-02 -0.369133D-02 0.263336D-02 -0.430146D-01 17 0.500229D-03 0.185772D-02 0.119104D-02 0.238829D-03 -0.331901D-01 18 -0.207063D-03 0.456222D-02 0.832256D-02 -0.289336D-02 0.849915D-03 19 -0.152276D-02 -0.483984D-02 -0.763880D-02 0.264296D-02 -0.135693D-02 20 0.172926D-02 0.277307D-03 -0.684489D-03 0.250549D-03 0.507023D-03 21 -0.443884D-02 -0.114669D-01 0.115356D-01 -0.174074D-03 0.606169D-03 22 -0.455924D-02 -0.112608D-01 0.124453D-01 -0.199966D-03 0.759339D-03 23 -0.537524D-02 0.124606D-01 0.144796D-02 -0.660000D-02 -0.108342D-02 24 -0.549565D-02 0.126667D-01 0.235766D-02 -0.662589D-02 -0.930247D-03 25 0.990868D-02 -0.248711D-02 -0.134451D-01 0.648953D-02 0.217021D-02 26 0.978827D-02 -0.228101D-02 -0.125354D-01 0.646364D-02 0.232338D-02 27 -0.113306D-01 -0.452543D-02 0.418342D-02 -0.208731D-03 0.141564D-02 28 -0.110152D-01 -0.435164D-02 0.459234D-02 -0.291586D-03 0.141318D-02 29 -0.261750D-02 0.971571D-02 0.513330D-02 0.658354D-02 -0.176903D-02 30 -0.230208D-02 0.988951D-02 0.554222D-02 0.650069D-02 -0.177148D-02 31 0.121901D-01 -0.569654D-02 -0.105498D-01 -0.649308D-02 0.554890D-03 32 0.125055D-01 -0.552275D-02 -0.101408D-01 -0.657593D-02 0.552434D-03 16 17 18 19 20 16 0.755803D-01 17 -0.324805D-01 0.655051D-01 18 -0.136502D-02 0.510241D-03 0.745001D-01 19 0.284534D-02 -0.148518D-02 -0.412659D-01 0.746942D-01 20 -0.148015D-02 0.974792D-03 -0.332338D-01 -0.334274D-01 0.666600D-01 21 -0.686401D-03 -0.159147D-04 0.111534D-02 -0.697190D-03 -0.417976D-03 22 -0.737560D-03 0.135411D-03 0.106081D-02 -0.709774D-03 -0.350478D-03 23 0.116761D-02 -0.199362D-03 0.752810D-03 0.139380D-03 -0.891663D-03 24 0.111646D-02 -0.480362D-04 0.698277D-03 0.126796D-03 -0.824165D-03 25 -0.216527D-02 -0.111144D-03 -0.159876D-02 0.645580D-03 0.952851D-03 26 -0.221643D-02 0.401809D-04 -0.165329D-02 0.632995D-03 0.102035D-02 27 -0.860336D-03 -0.554098D-03 0.750272D-03 -0.497022D-03 -0.250997D-03 28 -0.951146D-03 -0.474641D-03 0.578628D-03 -0.930750D-03 0.347992D-03 29 0.755721D-03 0.102082D-02 0.221568D-02 -0.190651D-02 -0.306680D-03 30 0.664911D-03 0.110028D-02 0.204404D-02 -0.234023D-02 0.292308D-03 31 0.251504D-03 -0.828366D-03 -0.982281D-03 0.138098D-02 -0.395845D-03 32 0.160694D-03 -0.748908D-03 -0.115393D-02 0.947253D-03 0.203144D-03 21 22 23 24 25 21 0.910402D-02 22 0.759347D-02 0.100684D-01 23 -0.264377D-02 -0.446147D-02 0.106141D-01 24 -0.415432D-02 -0.198653D-02 0.879642D-02 0.109642D-01 25 -0.308764D-02 -0.475953D-02 -0.542273D-02 -0.709462D-02 0.999447D-02 26 -0.459819D-02 -0.228458D-02 -0.724043D-02 -0.492683D-02 0.832258D-02 27 -0.285944D-02 -0.286334D-02 0.959520D-03 0.955622D-03 0.830464D-03 28 -0.295584D-02 -0.317327D-02 0.664772D-03 0.447344D-03 0.101449D-02 29 0.892804D-03 0.105311D-02 -0.319830D-03 -0.159526D-03 -0.786204D-03 30 0.796397D-03 0.743171D-03 -0.614579D-03 -0.667805D-03 -0.602177D-03 31 0.114190D-02 0.762082D-03 0.269007D-03 -0.110808D-03 -0.281604D-03 32 0.104549D-02 0.452145D-03 -0.257418D-04 -0.619086D-03 -0.975774D-04 26 27 28 29 30 26 0.106362D-01 27 0.826566D-03 0.890740D-02 28 0.797062D-03 0.764437D-02 0.995944D-02 29 -0.625900D-03 -0.324098D-02 -0.464047D-02 0.981915D-02 30 -0.655403D-03 -0.450401D-02 -0.232540D-02 0.841966D-02 0.105983D-01 31 -0.661418D-03 -0.278953D-02 -0.438993D-02 -0.557294D-02 -0.717335D-02 32 -0.690922D-03 -0.405256D-02 -0.207486D-02 -0.697244D-02 -0.499474D-02 31 32 31 0.103977D-01 32 0.879725D-02 0.107749D-01 Leave Link 716 at Tue Mar 17 17:33:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004133799 RMS 0.001085862 Search for a local minimum. Step number 1 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00017 0.00086 0.00527 0.00650 0.03860 Eigenvalues --- 0.04448 0.08022 0.09466 0.09795 0.10334 Eigenvalues --- 0.11123 0.11623 0.18173 0.29571 0.30002 Eigenvalues --- 0.31641 0.34589 0.35963 0.36017 0.36189 Eigenvalues --- 0.363851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.14341326D-04. Linear search not attempted -- first point. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.072 Iteration 1 RMS(Cart)= 0.00882705 RMS(Int)= 0.00006467 Iteration 2 RMS(Cart)= 0.00006404 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81758 0.00087 0.00000 0.00002 0.00002 2.81760 R2 2.81758 -0.00008 0.00000 0.00003 0.00003 2.81761 R3 2.10704 0.00019 0.00000 0.00001 0.00001 2.10706 R4 2.10704 0.00051 0.00000 -0.00003 -0.00003 2.10701 R5 2.06358 0.00027 0.00000 0.00011 0.00011 2.06369 R6 2.06547 -0.00122 0.00000 -0.00012 -0.00012 2.06535 R7 2.06547 -0.00018 0.00000 -0.00005 -0.00005 2.06542 R8 2.06358 -0.00003 0.00000 0.00000 0.00000 2.06358 A1 2.02892 0.00063 0.00000 -0.00049 -0.00049 2.02843 A2 1.91297 -0.00107 0.00000 -0.00087 -0.00087 1.91209 A3 1.90210 0.00087 0.00000 0.00093 0.00093 1.90303 A4 1.90244 0.00085 0.00000 0.00094 0.00094 1.90338 A5 1.91148 -0.00128 0.00000 -0.00078 -0.00078 1.91071 A6 1.79091 -0.00010 0.00000 0.00038 0.00038 1.79129 A7 2.08160 0.00332 0.00000 0.00175 0.00175 2.08335 A8 2.09069 0.00081 0.00000 0.00103 0.00103 2.09172 A9 2.10860 -0.00413 0.00000 -0.00300 -0.00300 2.10559 A10 2.11221 0.00028 0.00000 -0.00032 -0.00034 2.11188 A11 2.10103 0.00000 0.00000 0.00036 0.00035 2.10137 A12 2.06994 -0.00028 0.00000 -0.00002 -0.00003 2.06991 D1 0.33372 -0.00024 0.00000 0.01371 0.01371 0.34743 D2 -2.87997 -0.00044 0.00000 0.01010 0.01010 -2.86987 D3 2.50012 0.00050 0.00000 0.01387 0.01387 2.51399 D4 -0.71357 0.00030 0.00000 0.01026 0.01026 -0.70331 D5 -1.83582 0.00029 0.00000 0.01436 0.01436 -1.82146 D6 1.23368 0.00009 0.00000 0.01074 0.01074 1.24442 D7 0.25916 0.00005 0.00000 0.01999 0.01999 0.27914 D8 -2.88032 -0.00045 0.00000 0.01023 0.01023 -2.87008 D9 -1.91265 0.00030 0.00000 0.02075 0.02075 -1.89190 D10 1.23106 -0.00020 0.00000 0.01100 0.01100 1.24206 D11 2.42386 0.00063 0.00000 0.02022 0.02022 2.44408 D12 -0.71561 0.00013 0.00000 0.01047 0.01047 -0.70515 Item Value Threshold Converged? Maximum Force 0.004134 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.030992 0.001800 NO RMS Displacement 0.008826 0.001200 NO Predicted change in Energy=-4.348488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 17:33:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006417 -0.011163 0.000199 2 6 0 1.484536 0.000602 0.005650 3 6 0 -0.675713 1.321188 -0.002830 4 1 0 -0.371773 -0.604057 -0.870565 5 1 0 -0.368567 -0.607113 0.870188 6 1 0 2.011820 0.899802 0.331234 7 1 0 2.036587 -0.908373 -0.246359 8 1 0 -0.122726 2.228382 -0.259335 9 1 0 -1.735487 1.407776 0.245851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491010 0.000000 3 C 1.491015 2.531935 0.000000 4 H 1.115006 2.139918 2.133521 0.000000 5 H 1.114984 2.133245 2.138889 1.740758 0.000000 6 H 2.238911 1.092059 2.740803 3.063891 2.868364 7 H 2.244915 1.092934 3.519492 2.506479 2.668745 8 H 2.257531 2.759802 1.092973 2.908322 3.062073 9 H 2.250203 3.522270 1.091998 2.674616 2.513572 6 7 8 9 6 H 0.000000 7 H 1.898347 0.000000 8 H 2.582670 3.808153 0.000000 9 H 3.782544 4.453691 1.878724 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.7660614 9.4730602 8.0117636 Leave Link 202 at Tue Mar 17 17:34:01 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 69.1017668760 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 Tue Mar 17 17:34:03 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 Tue Mar 17 17:34:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 17:34:07 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= 0.9836 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= -117.832630475222 Leave Link 401 at Tue Mar 17 17:34:10 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= -117.803087389353 DIIS: error= 5.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803087389353 IErMin= 1 ErrMin= 5.19D-04 ErrMax= 5.19D-04 EMaxC= 1.00D-01 BMatC= 9.26D-05 BMatP= 9.26D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=3.67D-03 OVMax= 4.19D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803146102007 Delta-E= -0.000058712654 Rises=F Damp=F DIIS: error= 8.72D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803146102007 IErMin= 2 ErrMin= 8.72D-05 ErrMax= 8.72D-05 EMaxC= 1.00D-01 BMatC= 2.81D-06 BMatP= 9.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D+00 0.113D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.48D-05 MaxDP=5.60D-04 DE=-5.87D-05 OVMax= 1.13D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803149404465 Delta-E= -0.000003302458 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803149404465 IErMin= 3 ErrMin= 2.70D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 2.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-01-0.328D+00 0.131D+01 Coeff: 0.170D-01-0.328D+00 0.131D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=2.29D-04 DE=-3.30D-06 OVMax= 3.16D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803149596548 Delta-E= -0.000000192083 Rises=F Damp=F DIIS: error= 6.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803149596548 IErMin= 4 ErrMin= 6.23D-06 ErrMax= 6.23D-06 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-02-0.954D-01 0.280D+00 0.809D+00 Coeff: 0.663D-02-0.954D-01 0.280D+00 0.809D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=1.55D-05 DE=-1.92D-07 OVMax= 2.72D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803170985744 Delta-E= -0.000021389196 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803170985744 IErMin= 1 ErrMin= 5.21D-06 ErrMax= 5.21D-06 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 1.74D-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=1.20D-06 MaxDP=1.55D-05 DE=-2.14D-05 OVMax= 3.85D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803170991029 Delta-E= -0.000000005284 Rises=F Damp=F DIIS: error= 3.53D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803170991029 IErMin= 2 ErrMin= 3.53D-06 ErrMax= 3.53D-06 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D+00 0.778D+00 Coeff: 0.222D+00 0.778D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.90D-07 MaxDP=1.08D-05 DE=-5.28D-09 OVMax= 1.20D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803170991546 Delta-E= -0.000000000518 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803170991546 IErMin= 3 ErrMin= 2.49D-06 ErrMax= 2.49D-06 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 3.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-01 0.404D+00 0.622D+00 Coeff: -0.259D-01 0.404D+00 0.622D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=5.33D-06 DE=-5.18D-10 OVMax= 5.63D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803170991986 Delta-E= -0.000000000439 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803170991986 IErMin= 4 ErrMin= 1.99D-07 ErrMax= 1.99D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 1.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.106D+00 0.184D+00 0.721D+00 Coeff: -0.113D-01 0.106D+00 0.184D+00 0.721D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.28D-08 MaxDP=6.22D-07 DE=-4.39D-10 OVMax= 7.64D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803170991989 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.67D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803170991989 IErMin= 5 ErrMin= 5.67D-08 ErrMax= 5.67D-08 EMaxC= 1.00D-01 BMatC= 9.74D-13 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-03-0.212D-01-0.280D-01 0.143D+00 0.906D+00 Coeff: 0.510D-03-0.212D-01-0.280D-01 0.143D+00 0.906D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.01D-07 DE=-3.58D-12 OVMax= 4.04D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803170991990 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803170991990 IErMin= 6 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 9.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02-0.186D-01-0.293D-01-0.226D-01 0.329D+00 0.740D+00 Coeff: 0.132D-02-0.186D-01-0.293D-01-0.226D-01 0.329D+00 0.740D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.13D-09 MaxDP=1.13D-07 DE=-3.98D-13 OVMax= 1.15D-07 SCF Done: E(UB+HF-LYP) = -117.803170992 A.U. after 10 cycles Convg = 0.4134D-08 -V/T = 2.0085 S**2 = 0.9834 KE= 1.168085073956D+02 PE=-4.103389793346D+02 EE= 1.066255340709D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9834, after 0.0523 Leave Link 502 at Tue Mar 17 17:34:27 2009, MaxMem= 157286400 cpu: 14.4 (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 Tue Mar 17 17:34:28 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 Tue Mar 17 17:34:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 17:34:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 17:35:32 2009, MaxMem= 157286400 cpu: 57.2 (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. 11 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 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 17:36:30 2009, MaxMem= 157286400 cpu: 56.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 17:36:32 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 Tue Mar 17 17:36:33 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 Tue Mar 17 17:37:26 2009, MaxMem= 157286400 cpu: 50.9 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.96189174D-02-1.33020894D-01 1.52276390D-02 Polarizability= 3.86799432D+01-2.93458918D+00 3.58184278D+01 -1.05960384D+00 8.75620981D-01 2.27909825D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170194 0.000166094 -0.001003642 2 6 -0.003586480 0.000013647 -0.000939567 3 6 0.000323745 -0.000168586 0.001677279 4 1 0.000632961 -0.000783116 0.000043859 5 1 -0.001141862 0.000231113 0.000287499 6 1 0.003055415 -0.001461748 -0.000066312 7 1 0.001338421 0.001977517 0.000711634 8 1 -0.000422982 -0.000068250 -0.000441166 9 1 -0.000029025 0.000093329 -0.000269583 ------------------------------------------------------------------- Cartesian Forces: Max 0.003586480 RMS 0.001191907 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.482997D+00 2 -0.310584D-02 0.478025D+00 3 0.198152D-02 0.182251D-02 0.433882D+00 4 -0.235245D+00 0.442721D-02 -0.513278D-02 0.534395D+00 5 -0.326590D-02 -0.745798D-01 -0.104999D-01 -0.583080D-02 0.586549D+00 6 -0.125373D-02 -0.141698D-01 -0.432377D-01 0.966330D-02 0.172112D+00 7 -0.108907D+00 0.614054D-01 0.545506D-02 -0.236412D-01 0.333713D-01 8 0.694028D-01 -0.201789D+00 0.861503D-02 0.447515D-02 -0.412609D-02 9 0.117330D-01 0.486871D-02 -0.416006D-01 0.306238D-03 -0.376145D-02 10 -0.626129D-01 -0.335776D-01 -0.608299D-01 -0.157057D-01 -0.193346D-01 11 -0.405039D-01 -0.991448D-01 -0.102968D+00 -0.218453D-02 -0.410198D-03 12 -0.639388D-01 -0.949707D-01 -0.179603D+00 0.599903D-03 0.878391D-03 13 -0.611049D-01 -0.405573D-01 0.643071D-01 -0.193254D-01 -0.143562D-01 14 -0.337194D-01 -0.999066D-01 0.101429D+00 -0.441267D-02 0.435848D-03 15 0.555450D-01 0.999310D-01 -0.179036D+00 0.461816D-02 -0.174702D-02 16 -0.857470D-02 -0.210918D-01 -0.951707D-02 -0.118025D+00 -0.113665D+00 17 0.397448D-02 0.213194D-02 -0.131899D-02 -0.116838D+00 -0.249957D+00 18 0.154636D-02 0.210178D-02 0.588060D-02 -0.436725D-01 -0.886164D-01 19 -0.719683D-02 0.254435D-01 0.514682D-02 -0.124943D+00 0.119324D+00 20 -0.507467D-02 0.381041D-02 0.126772D-02 0.122668D+00 -0.254428D+00 21 -0.229230D-02 0.459409D-03 -0.732806D-03 0.327991D-01 -0.695975D-01 22 0.710183D-02 0.119719D-01 -0.268395D-02 0.208406D-02 0.962055D-03 23 -0.131106D-01 -0.120785D-01 0.669954D-02 -0.246668D-02 0.167485D-02 24 -0.145144D-02 -0.198407D-02 0.548634D-02 0.538466D-03 0.846980D-03 25 -0.645775D-02 -0.491548D-02 0.127329D-02 0.405740D-03 0.279523D-02 26 0.254031D-01 0.353082D-02 -0.504687D-02 0.162496D-03 -0.515915D-02 27 -0.186957D-02 0.194118D-02 -0.103910D-02 0.280087D-03 0.384632D-03 6 7 8 9 10 6 0.101101D+00 7 0.357124D-02 0.581070D+00 8 0.159290D-02 0.177671D-01 0.552692D+00 9 0.198146D-02 -0.135510D+00 -0.681306D-01 0.866665D-01 10 -0.213799D-01 0.406540D-02 0.728606D-02 0.837547D-02 0.742776D-01 11 -0.139454D-02 -0.286813D-02 -0.228295D-01 -0.165765D-01 0.418954D-01 12 0.139905D-02 0.361100D-02 -0.321425D-02 0.342802D-02 0.666700D-01 13 0.190109D-01 0.505629D-02 0.871672D-02 -0.825693D-02 0.407902D-02 14 0.476127D-04 -0.820000D-02 -0.216482D-01 0.193150D-01 0.311926D-02 15 0.321343D-02 -0.547356D-03 -0.810976D-03 0.157946D-02 0.716745D-02 16 -0.420259D-01 0.225112D-02 -0.232779D-02 0.158181D-03 -0.487593D-02 17 -0.859680D-01 0.119430D-02 0.149357D-02 0.461287D-03 0.317860D-03 18 -0.377033D-01 -0.399950D-03 -0.956573D-03 -0.370859D-03 -0.343437D-03 19 0.320969D-01 -0.527012D-02 -0.267538D-02 0.109026D-02 0.124105D-02 20 -0.709022D-01 -0.565401D-04 0.469240D-03 -0.280091D-04 0.337000D-03 21 -0.270017D-01 -0.244271D-03 -0.317257D-03 0.671606D-03 0.612776D-03 22 -0.209184D-03 -0.127555D+00 -0.124069D+00 0.464005D-01 -0.314960D-03 23 -0.333326D-03 -0.121586D+00 -0.250080D+00 0.622865D-01 0.338524D-03 24 -0.391156D-03 0.469068D-01 0.626378D-01 -0.261329D-01 0.156872D-03 25 0.526399D-03 -0.327069D+00 0.214245D-01 0.757030D-01 -0.153574D-03 26 -0.984888D-03 0.189729D-01 -0.541826D-01 0.156515D-02 -0.382007D-03 27 0.638982D-03 0.771571D-01 0.583941D-03 -0.262227D-01 -0.429227D-03 11 12 13 14 15 11 0.116203D+00 12 0.108197D+00 0.201727D+00 13 0.306890D-02 -0.742831D-02 0.731540D-01 14 0.723555D-02 -0.117688D-01 0.416582D-01 0.116622D+00 15 0.119061D-01 -0.258853D-01 -0.663646D-01 -0.108562D+00 0.201216D+00 16 -0.733288D-03 0.556699D-03 -0.181205D-02 -0.543154D-03 -0.339762D-04 17 0.402632D-03 0.113730D-02 0.169935D-03 -0.893075D-04 -0.893639D-04 18 -0.377420D-03 -0.491857D-03 -0.233396D-03 -0.169852D-03 -0.151685D-02 19 -0.129911D-03 -0.443060D-03 -0.394823D-04 -0.333086D-03 0.539455D-03 20 0.468348D-03 0.103772D-04 0.460987D-03 -0.128346D-03 -0.167747D-04 21 0.974205D-03 0.716894D-03 -0.600842D-03 0.279166D-03 0.357126D-03 22 0.104008D-02 0.121838D-03 -0.558711D-03 0.245708D-02 -0.723451D-03 23 -0.191630D-02 0.220535D-03 0.128982D-02 -0.366391D-02 -0.100561D-02 24 -0.738268D-04 -0.163674D-02 0.107920D-03 0.490633D-03 -0.704994D-03 25 0.415363D-03 0.250727D-03 0.551224D-03 -0.261869D-04 -0.200646D-03 26 -0.913174D-05 -0.489769D-03 -0.450992D-03 0.114289D-02 0.394532D-03 27 0.312895D-03 0.345681D-03 -0.541756D-03 -0.106061D-02 0.777150D-03 16 17 18 19 20 16 0.122189D+00 17 0.124177D+00 0.255839D+00 18 0.467739D-01 0.901330D-01 0.342477D-01 19 0.858430D-02 -0.125066D-01 -0.356699D-02 0.128113D+00 20 0.128190D-01 -0.101455D-01 -0.269264D-02 -0.130975D+00 0.259345D+00 21 0.441760D-02 -0.451135D-02 0.200113D-03 -0.345455D-01 0.725753D-01 22 -0.398548D-05 -0.511162D-03 -0.210090D-03 0.758271D-04 -0.789589D-04 23 0.111840D-02 0.185463D-03 0.395181D-03 0.157385D-03 0.355460D-03 24 -0.391402D-03 -0.255804D-05 0.188620D-05 -0.102239D-03 -0.133166D-03 25 0.267312D-03 0.224392D-04 0.106018D-03 -0.564582D-03 -0.997120D-04 26 0.247117D-03 0.138676D-03 0.182895D-03 0.169486D-02 0.252838D-03 27 0.619024D-04 0.158719D-03 -0.247365D-03 -0.215628D-03 -0.805833D-04 21 22 23 24 25 21 0.249603D-01 22 -0.927632D-04 0.126718D+00 23 -0.766865D-04 0.129492D+00 0.261031D+00 24 -0.279929D-03 -0.475834D-01 -0.667016D-01 0.226002D-01 25 -0.537422D-04 -0.754706D-02 0.476707D-02 0.181838D-02 0.340568D+00 26 0.214794D-03 -0.212643D-01 0.449163D-02 0.491977D-02 -0.243832D-01 27 0.110834D-02 0.498044D-02 -0.148456D-02 0.105725D-02 -0.794234D-01 26 27 26 0.497940D-01 27 -0.755610D-03 0.235818D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.315901D+00 2 0.111290D-01 0.315090D+00 3 0.746156D-02 0.136457D-01 0.302444D+00 4 0.137131D-01 0.765586D-02 0.576821D-02 0.302196D+00 5 0.182297D-02 0.896476D-04 -0.298540D-04 0.472073D-04 0.361436D+00 6 0.151017D-02 0.353207D-04 0.601261D-03 0.310510D-03 -0.821933D-03 7 0.108846D-03 0.141997D-02 0.341729D-04 -0.373323D-04 0.472303D-03 8 0.619853D-04 0.136505D-02 0.331439D-03 0.609609D-03 -0.133302D-03 9 0.199329D-01 0.194959D-01 -0.431487D-02 -0.420933D-02 -0.413377D-02 10 0.742943D-02 -0.165699D-01 0.320397D-02 -0.172298D-02 0.329908D-02 11 0.677555D-02 -0.156861D-01 -0.223735D-02 0.216948D-02 0.135024D-02 12 -0.156468D-01 0.703711D-02 0.209263D-02 -0.219471D-02 0.207076D-03 13 -0.168050D-01 0.761906D-02 -0.166944D-02 0.303154D-02 0.945950D-03 14 -0.478089D-02 -0.493500D-02 0.395789D-02 0.395705D-02 -0.131817D-02 15 0.104159D-01 -0.464786D-02 0.269246D-02 0.949810D-03 0.426052D-02 16 0.770885D-02 0.453597D-02 -0.168705D-02 0.882407D-04 -0.102708D-01 17 -0.181237D-01 0.144004D-03 -0.997301D-03 -0.100776D-02 0.603578D-02 18 -0.472763D-02 0.955495D-02 0.105730D-02 0.259423D-02 0.932255D-03 19 0.446782D-02 0.784801D-02 0.115216D-04 -0.166810D-02 -0.173195D-03 20 0.262985D-03 -0.174122D-01 -0.106552D-02 -0.925775D-03 -0.759162D-03 21 -0.367504D-03 0.126323D-03 -0.257068D-02 0.285630D-02 -0.590363D-03 22 -0.114933D-02 0.612581D-03 -0.249186D-02 0.326654D-02 0.611280D-04 23 -0.849641D-04 0.106586D-01 -0.358265D-03 -0.476027D-02 -0.707350D-03 24 -0.866794D-03 0.111448D-01 -0.279453D-03 -0.435002D-02 -0.558589D-04 25 0.159786D-02 -0.117689D-01 0.478377D-02 0.145116D-03 0.127989D-03 26 0.816025D-03 -0.112826D-01 0.486258D-02 0.555361D-03 0.779480D-03 27 0.335621D-03 0.143346D-03 0.279931D-02 -0.252604D-02 0.792361D-03 28 0.831600D-03 -0.136482D-02 0.330810D-02 -0.247469D-02 0.773002D-03 29 -0.116951D-01 0.186146D-02 0.149875D-05 0.480409D-02 -0.699215D-03 30 -0.111991D-01 0.353289D-03 0.510290D-03 0.485545D-02 -0.718575D-03 31 0.106106D-01 0.140727D-03 -0.488671D-02 -0.270610D-03 0.262288D-03 32 0.111066D-01 -0.136744D-02 -0.437792D-02 -0.219257D-03 0.242929D-03 6 7 8 9 10 6 0.359323D+00 7 -0.132661D-03 0.359569D+00 8 0.166652D-03 -0.133102D-03 0.361131D+00 9 0.473177D-02 -0.398145D-02 0.469822D-02 0.117733D+00 10 -0.200248D-02 0.854703D-03 -0.159789D-02 -0.401633D-01 0.550701D-01 11 -0.112254D-02 0.241291D-03 -0.965626D-03 -0.363776D-01 0.262401D-02 12 -0.974970D-03 0.150102D-02 -0.106842D-02 -0.367689D-01 -0.223266D-01 13 -0.158490D-02 0.305372D-02 -0.200934D-02 -0.398905D-01 0.200287D-01 14 0.414842D-03 -0.133840D-02 0.407291D-03 0.238139D-01 -0.115791D-01 15 -0.102638D-01 0.103691D-02 -0.691786D-03 -0.111451D-01 0.896850D-02 16 0.416143D-02 -0.207984D-03 0.100044D-02 0.135641D-01 -0.801125D-02 17 0.612776D-02 -0.829157D-03 -0.312477D-03 -0.249801D-02 -0.923311D-03 18 -0.691222D-03 0.400814D-02 -0.105119D-01 -0.110633D-01 0.237227D-02 19 0.981520D-03 -0.105147D-01 0.394817D-02 0.135043D-01 -0.361406D-02 20 -0.290779D-03 0.650616D-02 0.656368D-02 -0.245034D-02 0.124704D-02 21 -0.325533D-03 0.663226D-03 -0.349191D-03 0.505010D-03 0.402886D-02 22 0.321993D-03 0.623548D-03 -0.420691D-03 -0.794398D-03 0.450105D-02 23 0.294149D-03 0.367320D-03 0.456824D-03 0.709915D-02 -0.107474D-01 24 0.941674D-03 0.327643D-03 0.385324D-03 0.579975D-02 -0.102753D-01 25 -0.823899D-03 -0.647013D-03 -0.381721D-03 -0.426147D-02 0.515025D-02 26 -0.176373D-03 -0.686691D-03 -0.453221D-03 -0.556087D-02 0.562244D-02 27 -0.308078D-03 -0.165266D-03 0.000000D+00 0.201230D-03 0.117493D-01 28 -0.384024D-03 -0.199222D-03 0.232435D-04 -0.125659D-02 0.125728D-01 29 -0.374688D-03 0.441722D-03 -0.508943D-03 -0.404256D-02 -0.134590D-01 30 -0.450634D-03 0.407766D-03 -0.485020D-03 -0.550039D-02 -0.126355D-01 31 0.450886D-03 -0.319114D-03 0.590783D-03 0.731103D-02 0.147418D-02 32 0.374940D-03 -0.353070D-03 0.614706D-03 0.585321D-02 0.229771D-02 11 12 13 14 15 11 0.517059D-01 12 0.182535D-01 0.523056D-01 13 -0.222548D-01 0.262679D-02 0.546864D-01 14 -0.109395D-01 -0.110311D-01 -0.115355D-01 0.209509D-01 15 0.394939D-02 -0.504630D-03 0.263155D-02 -0.286636D-02 0.761736D-01 16 -0.445964D-02 -0.133636D-02 -0.374140D-02 0.262119D-02 -0.428744D-01 17 0.500583D-03 0.184989D-02 0.116767D-02 0.242783D-03 -0.331921D-01 18 -0.263847D-03 0.442397D-02 0.843959D-02 -0.288348D-02 0.850451D-03 19 -0.146486D-02 -0.471460D-02 -0.769748D-02 0.262878D-02 -0.136468D-02 20 0.173072D-02 0.291612D-03 -0.739446D-03 0.254194D-03 0.514170D-03 21 -0.446218D-02 -0.114795D-01 0.115619D-01 -0.185664D-03 0.605983D-03 22 -0.458350D-02 -0.112644D-01 0.124821D-01 -0.212085D-03 0.776983D-03 23 -0.536820D-02 0.124606D-01 0.141342D-02 -0.659451D-02 -0.108352D-02 24 -0.548951D-02 0.126758D-01 0.233368D-02 -0.662094D-02 -0.912520D-03 25 0.990095D-02 -0.249334D-02 -0.134699D-01 0.649021D-02 0.217673D-02 26 0.977964D-02 -0.227820D-02 -0.125496D-01 0.646379D-02 0.234773D-02 27 -0.113620D-01 -0.454785D-02 0.415871D-02 -0.215450D-03 0.146311D-02 28 -0.110413D-01 -0.439392D-02 0.456937D-02 -0.294165D-03 0.145664D-02 29 -0.261525D-02 0.972137D-02 0.514222D-02 0.657401D-02 -0.177211D-02 30 -0.229454D-02 0.987530D-02 0.555288D-02 0.649530D-02 -0.177858D-02 31 0.122087D-01 -0.566346D-02 -0.105879D-01 -0.649692D-02 0.518437D-03 32 0.125294D-01 -0.550953D-02 -0.101772D-01 -0.657564D-02 0.511970D-03 16 17 18 19 20 16 0.755427D-01 17 -0.325746D-01 0.655840D-01 18 -0.137009D-02 0.514546D-03 0.744852D-01 19 0.284367D-02 -0.147558D-02 -0.412692D-01 0.747057D-01 20 -0.147410D-02 0.961512D-03 -0.332159D-01 -0.334382D-01 0.666559D-01 21 -0.698503D-03 -0.937003D-05 0.118547D-02 -0.743694D-03 -0.442348D-03 22 -0.751816D-03 0.137986D-03 0.113218D-02 -0.758241D-03 -0.375902D-03 23 0.115001D-02 -0.188211D-03 0.702871D-03 0.170958D-03 -0.875775D-03 24 0.109670D-02 -0.408544D-04 0.649579D-03 0.156411D-03 -0.809329D-03 25 -0.217390D-02 -0.115023D-03 -0.161722D-02 0.659061D-03 0.959340D-03 26 -0.222722D-02 0.323334D-04 -0.167051D-02 0.644514D-03 0.102579D-02 27 -0.892175D-03 -0.569462D-03 0.744478D-03 -0.523659D-03 -0.229084D-03 28 -0.979269D-03 -0.490553D-03 0.607479D-03 -0.929533D-03 0.336811D-03 29 0.759835D-03 0.102027D-02 0.222385D-02 -0.193322D-02 -0.299767D-03 30 0.672741D-03 0.109918D-02 0.208685D-02 -0.233909D-02 0.266128D-03 31 0.276707D-03 -0.818486D-03 -0.981449D-03 0.134282D-02 -0.371769D-03 32 0.189613D-03 -0.739576D-03 -0.111845D-02 0.936945D-03 0.194126D-03 21 22 23 24 25 21 0.913948D-02 22 0.761051D-02 0.100650D-01 23 -0.261471D-02 -0.444987D-02 0.106514D-01 24 -0.414368D-02 -0.199541D-02 0.881626D-02 0.109645D-01 25 -0.308602D-02 -0.477361D-02 -0.540101D-02 -0.708860D-02 0.100152D-01 26 -0.461499D-02 -0.231915D-02 -0.723617D-02 -0.494033D-02 0.832763D-02 27 -0.286421D-02 -0.286673D-02 0.966171D-03 0.963656D-03 0.831967D-03 28 -0.295472D-02 -0.317358D-02 0.659569D-03 0.440712D-03 0.102033D-02 29 0.893905D-03 0.105818D-02 -0.307936D-03 -0.143661D-03 -0.805951D-03 30 0.803398D-03 0.751331D-03 -0.614537D-03 -0.666604D-03 -0.617585D-03 31 0.113461D-02 0.748395D-03 0.294787D-03 -0.914318D-04 -0.273661D-03 32 0.104411D-02 0.441547D-03 -0.118144D-04 -0.614376D-03 -0.852957D-04 26 27 28 29 30 26 0.106235D-01 27 0.829452D-03 0.894900D-02 28 0.801475D-03 0.766214D-02 0.995951D-02 29 -0.641676D-03 -0.323645D-02 -0.465895D-02 0.984350D-02 30 -0.669653D-03 -0.452331D-02 -0.236157D-02 0.842100D-02 0.105827D-01 31 -0.659880D-03 -0.275841D-02 -0.437770D-02 -0.554948D-02 -0.716877D-02 32 -0.687857D-03 -0.404527D-02 -0.208032D-02 -0.697198D-02 -0.500703D-02 31 32 31 0.104395D-01 32 0.882016D-02 0.107851D-01 Leave Link 716 at Tue Mar 17 17:37:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003837123 RMS 0.001008121 Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.99D-01 RLast= 5.00D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Iteration 1 RMS(Cart)= 0.01247624 RMS(Int)= 0.00012974 Iteration 2 RMS(Cart)= 0.00012794 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81760 0.00081 0.00003 0.00000 0.00003 2.81763 R2 2.81761 -0.00007 0.00004 0.00000 0.00004 2.81765 R3 2.10706 0.00018 0.00002 0.00000 0.00002 2.10707 R4 2.10701 0.00047 -0.00004 0.00000 -0.00004 2.10697 R5 2.06369 0.00025 0.00016 0.00000 0.00016 2.06385 R6 2.06535 -0.00113 -0.00018 0.00000 -0.00018 2.06517 R7 2.06542 -0.00017 -0.00007 0.00000 -0.00007 2.06535 R8 2.06358 -0.00003 0.00000 0.00000 0.00000 2.06357 A1 2.02843 0.00058 -0.00070 0.00000 -0.00070 2.02773 A2 1.91209 -0.00099 -0.00123 0.00000 -0.00123 1.91086 A3 1.90303 0.00081 0.00132 0.00000 0.00132 1.90435 A4 1.90338 0.00079 0.00133 0.00000 0.00133 1.90470 A5 1.91071 -0.00119 -0.00110 0.00000 -0.00110 1.90960 A6 1.79129 -0.00009 0.00054 0.00000 0.00054 1.79183 A7 2.08335 0.00308 0.00247 0.00000 0.00246 2.08581 A8 2.09172 0.00075 0.00146 0.00000 0.00145 2.09318 A9 2.10559 -0.00384 -0.00425 0.00000 -0.00425 2.10134 A10 2.11188 0.00026 -0.00048 0.00000 -0.00052 2.11135 A11 2.10137 0.00000 0.00049 0.00000 0.00045 2.10182 A12 2.06991 -0.00026 -0.00004 0.00000 -0.00009 2.06982 D1 0.34743 -0.00021 0.01939 0.00000 0.01939 0.36682 D2 -2.86987 -0.00040 0.01428 0.00000 0.01428 -2.85560 D3 2.51399 0.00047 0.01962 0.00000 0.01962 2.53361 D4 -0.70331 0.00028 0.01451 0.00000 0.01451 -0.68880 D5 -1.82146 0.00027 0.02030 0.00000 0.02030 -1.80116 D6 1.24442 0.00009 0.01519 0.00000 0.01519 1.25962 D7 0.27914 0.00005 0.02826 0.00000 0.02826 0.30741 D8 -2.87008 -0.00041 0.01447 0.00000 0.01447 -2.85561 D9 -1.89190 0.00029 0.02935 0.00000 0.02935 -1.86255 D10 1.24206 -0.00018 0.01556 0.00000 0.01556 1.25762 D11 2.44408 0.00060 0.02859 0.00000 0.02859 2.47267 D12 -0.70515 0.00013 0.01480 0.00000 0.01480 -0.69035 Item Value Threshold Converged? Maximum Force 0.003837 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.043591 0.001800 NO RMS Displacement 0.012473 0.001200 NO Predicted change in Energy=-5.840604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 17:37:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006746 -0.010987 0.000487 2 6 0 1.484212 0.001221 0.007287 3 6 0 -0.675517 1.321652 -0.001830 4 1 0 -0.369844 -0.603586 -0.871432 5 1 0 -0.370887 -0.606833 0.869687 6 1 0 2.013303 0.892652 0.351073 7 1 0 2.038112 -0.902762 -0.257875 8 1 0 -0.128212 2.225113 -0.282402 9 1 0 -1.732161 1.410575 0.259038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491024 0.000000 3 C 1.491035 2.531413 0.000000 4 H 1.115014 2.139033 2.134522 0.000000 5 H 1.114962 2.134211 2.138083 1.741123 0.000000 6 H 2.240552 1.092143 2.745603 3.068002 2.863875 7 H 2.245765 1.092841 3.518147 2.502840 2.676238 8 H 2.257193 2.762160 1.092934 2.899462 3.066940 9 H 2.250498 3.520612 1.091996 2.681550 2.509162 6 7 8 9 6 H 0.000000 7 H 1.896034 0.000000 8 H 2.600544 3.804887 0.000000 9 H 3.782223 4.453502 1.878638 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.7352001 9.4676893 8.0165695 Leave Link 202 at Tue Mar 17 17:37:32 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 69.0981735396 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 Tue Mar 17 17:37:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 17:37:37 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 17:37:39 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= 0.9835 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= -117.832673086093 Leave Link 401 at Tue Mar 17 17:37:42 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= -117.803085151576 DIIS: error= 7.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803085151576 IErMin= 1 ErrMin= 7.29D-04 ErrMax= 7.29D-04 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=5.16D-03 OVMax= 5.90D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803202481436 Delta-E= -0.000117329860 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803202481436 IErMin= 2 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 5.63D-06 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.91D-05 MaxDP=7.82D-04 DE=-1.17D-04 OVMax= 1.63D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803209092059 Delta-E= -0.000006610623 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803209092059 IErMin= 3 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 5.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-01-0.323D+00 0.131D+01 Coeff: 0.164D-01-0.323D+00 0.131D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.22D-04 DE=-6.61D-06 OVMax= 4.55D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803209475821 Delta-E= -0.000000383762 Rises=F Damp=F DIIS: error= 8.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803209475821 IErMin= 4 ErrMin= 8.65D-06 ErrMax= 8.65D-06 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 3.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.752D-02-0.113D+00 0.345D+00 0.760D+00 Coeff: 0.752D-02-0.113D+00 0.345D+00 0.760D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=2.64D-05 DE=-3.84D-07 OVMax= 4.07D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803229318691 Delta-E= -0.000019842870 Rises=F Damp=F DIIS: error= 5.57D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803229318691 IErMin= 1 ErrMin= 5.57D-06 ErrMax= 5.57D-06 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=2.64D-05 DE=-1.98D-05 OVMax= 4.25D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803229323601 Delta-E= -0.000000004910 Rises=F Damp=F DIIS: error= 6.18D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803229323601 IErMin= 1 ErrMin= 5.57D-06 ErrMax= 6.18D-06 EMaxC= 1.00D-01 BMatC= 9.19D-09 BMatP= 2.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D+00 0.636D+00 Coeff: 0.364D+00 0.636D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.94D-07 MaxDP=1.46D-05 DE=-4.91D-09 OVMax= 1.64D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803229325707 Delta-E= -0.000000002106 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803229325707 IErMin= 3 ErrMin= 2.47D-06 ErrMax= 2.47D-06 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 9.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.275D-01 0.273D+00 0.754D+00 Coeff: -0.275D-01 0.273D+00 0.754D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=4.92D-06 DE=-2.11D-09 OVMax= 5.10D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803229326103 Delta-E= -0.000000000397 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803229326103 IErMin= 4 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-01 0.741D-01 0.230D+00 0.709D+00 Coeff: -0.132D-01 0.741D-01 0.230D+00 0.709D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=6.22D-07 DE=-3.97D-10 OVMax= 9.38D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803229326108 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.08D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803229326108 IErMin= 5 ErrMin= 6.08D-08 ErrMax= 6.08D-08 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 1.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.163D-01-0.381D-01 0.186D+00 0.868D+00 Coeff: 0.207D-03-0.163D-01-0.381D-01 0.186D+00 0.868D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=2.87D-07 DE=-4.63D-12 OVMax= 4.85D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803229326109 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803229326109 IErMin= 6 ErrMin= 2.60D-08 ErrMax= 2.60D-08 EMaxC= 1.00D-01 BMatC= 3.40D-13 BMatP= 1.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-02-0.160D-01-0.446D-01-0.197D-01 0.332D+00 0.746D+00 Coeff: 0.175D-02-0.160D-01-0.446D-01-0.197D-01 0.332D+00 0.746D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.72D-09 MaxDP=1.34D-07 DE=-8.81D-13 OVMax= 1.60D-07 SCF Done: E(UB+HF-LYP) = -117.803229326 A.U. after 10 cycles Convg = 0.5719D-08 -V/T = 2.0085 S**2 = 0.9832 KE= 1.168083619816D+02 PE=-4.103315770001D+02 EE= 1.066218121528D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9832, after 0.0523 Leave Link 502 at Tue Mar 17 17:37:58 2009, MaxMem= 157286400 cpu: 14.4 (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 Tue Mar 17 17:38:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 17:38:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 17:38:05 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 Tue Mar 17 17:39:04 2009, MaxMem= 157286400 cpu: 57.0 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.79D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 17:40:00 2009, MaxMem= 157286400 cpu: 53.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 17:40:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 17:40:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 17:40:56 2009, MaxMem= 157286400 cpu: 50.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.00485617D-02-1.33470836D-01 1.29884203D-02 Polarizability= 3.86892272D+01-2.98171429D+00 3.57586030D+01 -1.12360195D+00 9.01315216D-01 2.29089629D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168315 0.000129127 -0.000905506 2 6 -0.003183159 0.000035035 -0.000828314 3 6 0.000312411 -0.000143011 0.001483587 4 1 0.000574826 -0.000694237 0.000037249 5 1 -0.001023120 0.000211917 0.000255365 6 1 0.002717198 -0.001313979 -0.000062820 7 1 0.001189027 0.001754971 0.000652801 8 1 -0.000391559 -0.000066433 -0.000408091 9 1 -0.000027310 0.000086609 -0.000224272 ------------------------------------------------------------------- Cartesian Forces: Max 0.003183159 RMS 0.001060937 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.482497D+00 2 -0.302402D-02 0.477748D+00 3 0.160973D-02 0.165119D-02 0.435118D+00 4 -0.235299D+00 0.416100D-02 -0.554662D-02 0.535271D+00 5 -0.328881D-02 -0.742034D-01 -0.109007D-01 -0.639262D-02 0.579380D+00 6 -0.139378D-02 -0.147137D-01 -0.436144D-01 0.105686D-01 0.180152D+00 7 -0.108458D+00 0.615764D-01 0.594255D-02 -0.235912D-01 0.333350D-01 8 0.693259D-01 -0.201864D+00 0.899568D-02 0.454517D-02 -0.406559D-02 9 0.123483D-01 0.528835D-02 -0.420490D-01 0.304338D-03 -0.390026D-02 10 -0.622790D-01 -0.331837D-01 -0.604067D-01 -0.156473D-01 -0.194173D-01 11 -0.404430D-01 -0.990612D-01 -0.102971D+00 -0.214724D-02 -0.434819D-03 12 -0.638420D-01 -0.947220D-01 -0.180073D+00 0.679283D-03 0.775784D-03 13 -0.614258D-01 -0.409345D-01 0.645624D-01 -0.193843D-01 -0.142314D-01 14 -0.337372D-01 -0.999769D-01 0.101173D+00 -0.444640D-02 0.431080D-03 15 0.554982D-01 0.999288D-01 -0.178943D+00 0.472662D-02 -0.180422D-02 16 -0.846613D-02 -0.208827D-01 -0.998814D-02 -0.118448D+00 -0.112926D+00 17 0.396313D-02 0.210492D-02 -0.134431D-02 -0.115965D+00 -0.245831D+00 18 0.163313D-02 0.223449D-02 0.576314D-02 -0.462269D-01 -0.927329D-01 19 -0.718172D-02 0.252637D-01 0.543149D-02 -0.125399D+00 0.119211D+00 20 -0.506736D-02 0.384465D-02 0.133049D-02 0.122503D+00 -0.251849D+00 21 -0.244758D-02 0.478578D-03 -0.677713D-03 0.346167D-01 -0.728498D-01 22 0.699915D-02 0.118839D-01 -0.291462D-02 0.209497D-02 0.918301D-03 23 -0.130304D-01 -0.120620D-01 0.736469D-02 -0.244033D-02 0.169396D-02 24 -0.155292D-02 -0.221122D-02 0.543832D-02 0.583488D-03 0.890234D-03 25 -0.638600D-02 -0.486001D-02 0.130983D-02 0.401898D-03 0.279156D-02 26 0.253018D-01 0.347038D-02 -0.529847D-02 0.182974D-03 -0.512131D-02 27 -0.185312D-02 0.206561D-02 -0.962286D-03 0.294497D-03 0.370234D-03 6 7 8 9 10 6 0.107535D+00 7 0.372367D-02 0.576672D+00 8 0.161994D-02 0.149445D-01 0.550835D+00 9 0.200291D-02 -0.143513D+00 -0.741294D-01 0.931647D-01 10 -0.216094D-01 0.398010D-02 0.726161D-02 0.847229D-02 0.740568D-01 11 -0.144613D-02 -0.265018D-02 -0.228006D-01 -0.166446D-01 0.415917D-01 12 0.123752D-02 0.372112D-02 -0.335842D-02 0.342293D-02 0.663814D-01 13 0.190103D-01 0.509989D-02 0.871791D-02 -0.830557D-02 0.404798D-02 14 -0.190030D-04 -0.841215D-02 -0.216338D-01 0.195050D-01 0.316925D-02 15 0.325632D-02 -0.422230D-03 -0.896673D-03 0.143730D-02 0.720897D-02 16 -0.445037D-01 0.228839D-02 -0.228723D-02 0.174725D-03 -0.493493D-02 17 -0.898960D-01 0.114900D-02 0.148577D-02 0.484588D-03 0.317379D-03 18 -0.414403D-01 -0.426096D-03 -0.998230D-03 -0.367080D-03 -0.324316D-03 19 0.339054D-01 -0.524250D-02 -0.264677D-02 0.113427D-02 0.126602D-02 20 -0.742980D-01 -0.475440D-04 0.479491D-03 -0.108603D-04 0.333252D-03 21 -0.292058D-01 -0.231639D-03 -0.340247D-03 0.640280D-03 0.600052D-03 22 -0.239896D-03 -0.125626D+00 -0.122051D+00 0.499180D-01 -0.296925D-03 23 -0.358682D-03 -0.119604D+00 -0.248322D+00 0.677002D-01 0.298094D-03 24 -0.380625D-03 0.507166D-01 0.684686D-01 -0.300562D-01 0.149482D-03 25 0.538712D-03 -0.325123D+00 0.221903D-01 0.794661D-01 -0.192690D-03 26 -0.104004D-02 0.197088D-01 -0.541144D-01 0.170700D-02 -0.370257D-03 27 0.609047D-03 0.804885D-01 0.638832D-03 -0.281959D-01 -0.471887D-03 11 12 13 14 15 11 0.116024D+00 12 0.108222D+00 0.202170D+00 13 0.309060D-02 -0.738134D-02 0.734768D-01 14 0.724153D-02 -0.117409D-01 0.418229D-01 0.116758D+00 15 0.119411D-01 -0.257859D-01 -0.665987D-01 -0.108486D+00 0.201023D+00 16 -0.724712D-03 0.541209D-03 -0.172294D-02 -0.532861D-03 -0.218059D-04 17 0.431454D-03 0.113129D-02 0.181761D-03 -0.833477D-04 -0.536401D-04 18 -0.385520D-03 -0.416209D-03 -0.254676D-03 -0.178487D-03 -0.148627D-02 19 -0.120334D-03 -0.433090D-03 -0.924247D-04 -0.332908D-03 0.538635D-03 20 0.465162D-03 0.150726D-04 0.451581D-03 -0.168373D-03 -0.841803D-05 21 0.993444D-03 0.720774D-03 -0.592926D-03 0.318652D-03 0.337204D-03 22 0.993851D-03 0.888901D-04 -0.549487D-03 0.250821D-02 -0.728679D-03 23 -0.180008D-02 0.170117D-03 0.135584D-02 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0.755134D-02 -0.165378D-01 0.329077D-02 -0.166913D-02 0.333099D-02 11 0.681934D-02 -0.155797D-01 -0.223970D-02 0.213972D-02 0.127829D-02 12 -0.155484D-01 0.705632D-02 0.205694D-02 -0.219861D-02 0.156490D-03 13 -0.167333D-01 0.771743D-02 -0.162181D-02 0.312600D-02 0.945384D-03 14 -0.479087D-02 -0.493222D-02 0.393695D-02 0.393372D-02 -0.130281D-02 15 0.102276D-01 -0.464140D-02 0.273906D-02 0.898186D-03 0.424097D-02 16 0.780683D-02 0.451921D-02 -0.173723D-02 0.141382D-03 -0.102894D-01 17 -0.180302D-01 0.158868D-03 -0.991411D-03 -0.100659D-02 0.607661D-02 18 -0.472161D-02 0.945912D-02 0.996145D-03 0.265261D-02 0.898540D-03 19 0.446048D-02 0.791929D-02 0.713497D-04 -0.172328D-02 -0.158331D-03 20 0.270698D-03 -0.174005D-01 -0.105811D-02 -0.927776D-03 -0.740428D-03 21 -0.396131D-03 0.177360D-03 -0.258124D-02 0.289188D-02 -0.613564D-03 22 -0.118120D-02 0.700867D-03 -0.247978D-02 0.331047D-02 0.725268D-04 23 -0.120149D-03 0.105762D-01 -0.401167D-03 -0.473812D-02 -0.718965D-03 24 -0.905216D-03 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-0.114975D-01 0.116005D-01 -0.201843D-03 0.603464D-03 22 -0.462064D-02 -0.112732D-01 0.125324D-01 -0.228088D-03 0.800296D-03 23 -0.535555D-02 0.124643D-01 0.136640D-02 -0.658734D-02 -0.108519D-02 24 -0.548106D-02 0.126886D-01 0.229828D-02 -0.661358D-02 -0.888357D-03 25 0.989258D-02 -0.249978D-02 -0.135049D-01 0.649075D-02 0.218337D-02 26 0.976706D-02 -0.227547D-02 -0.125730D-01 0.646451D-02 0.238020D-02 27 -0.114038D-01 -0.457734D-02 0.412275D-02 -0.224971D-03 0.153011D-02 28 -0.110810D-01 -0.445593D-02 0.453663D-02 -0.296911D-03 0.151757D-02 29 -0.260899D-02 0.973260D-02 0.515307D-02 0.656035D-02 -0.177567D-02 30 -0.228617D-02 0.985400D-02 0.556695D-02 0.648841D-02 -0.178821D-02 31 0.122399D-01 -0.561399D-02 -0.106440D-01 -0.650265D-02 0.467912D-03 32 0.125628D-01 -0.549259D-02 -0.102302D-01 -0.657459D-02 0.455375D-03 16 17 18 19 20 16 0.754947D-01 17 -0.327085D-01 0.656965D-01 18 -0.137896D-02 0.520371D-03 0.744686D-01 19 0.284143D-02 -0.146211D-02 -0.412686D-01 0.747303D-01 20 -0.146361D-02 0.942938D-03 -0.331941D-01 -0.334612D-01 0.666499D-01 21 -0.714663D-03 0.000000D+00 0.128381D-02 -0.809256D-03 -0.475898D-03 22 -0.771415D-03 0.142382D-03 0.123259D-02 -0.826797D-03 -0.411137D-03 23 0.112533D-02 -0.171285D-03 0.630105D-03 0.216928D-03 -0.852664D-03 24 0.106858D-02 -0.298549D-04 0.578889D-03 0.199388D-03 -0.787904D-03 25 -0.218425D-02 -0.119971D-03 -0.164212D-02 0.676838D-03 0.968545D-03 26 -0.224100D-02 0.214593D-04 -0.169334D-02 0.659297D-03 0.103331D-02 27 -0.938162D-03 -0.589995D-03 0.731523D-03 -0.559730D-03 -0.195667D-03 28 -0.101930D-02 -0.512214D-03 0.647353D-03 -0.927527D-03 0.321157D-03 29 0.764536D-03 0.101974D-02 0.223159D-02 -0.196969D-02 -0.288187D-03 30 0.683400D-03 0.109752D-02 0.214742D-02 -0.233748D-02 0.228637D-03 31 0.311214D-03 -0.804361D-03 -0.984722D-03 0.129060D-02 -0.335594D-03 32 0.230079D-03 -0.726580D-03 -0.106889D-02 0.922804D-03 0.181230D-03 21 22 23 24 25 21 0.919125D-02 22 0.763500D-02 0.100600D-01 23 -0.257325D-02 -0.443328D-02 0.107042D-01 24 -0.412950D-02 -0.200825D-02 0.884421D-02 0.109655D-01 25 -0.308305D-02 -0.479416D-02 -0.536957D-02 -0.708067D-02 0.100463D-01 26 -0.463930D-02 -0.236913D-02 -0.722960D-02 -0.495943D-02 0.833519D-02 27 -0.287255D-02 -0.287218D-02 0.974422D-03 0.974791D-03 0.834732D-03 28 -0.295318D-02 -0.317352D-02 0.651891D-03 0.431547D-03 0.102743D-02 29 0.894904D-03 0.106368D-02 -0.290402D-03 -0.121629D-03 -0.832379D-03 30 0.814279D-03 0.762340D-03 -0.612933D-03 -0.664872D-03 -0.639681D-03 31 0.112275D-02 0.728795D-03 0.329943D-03 -0.640157D-04 -0.261541D-03 32 0.104213D-02 0.427457D-03 0.741182D-05 -0.607259D-03 -0.688429D-04 26 27 28 29 30 26 0.106054D-01 27 0.835101D-03 0.901116D-02 28 0.807086D-03 0.768546D-02 0.996074D-02 29 -0.663605D-03 -0.322685D-02 -0.468757D-02 0.988211D-02 30 -0.691620D-03 -0.455255D-02 -0.241229D-02 0.842138D-02 0.105616D-01 31 -0.655499D-03 -0.271171D-02 -0.436261D-02 -0.551275D-02 -0.716365D-02 32 -0.683514D-03 -0.403741D-02 -0.208733D-02 -0.697348D-02 -0.502340D-02 31 32 31 0.105024D-01 32 0.885149D-02 0.108016D-01 Leave Link 716 at Tue Mar 17 17:40:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003417075 RMS 0.000897542 Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01246656 RMS(Int)= 0.00012989 Iteration 2 RMS(Cart)= 0.00012774 RMS(Int)= 0.00001647 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81763 0.00073 0.00003 0.00000 0.00003 2.81765 R2 2.81765 -0.00006 0.00004 0.00000 0.00004 2.81769 R3 2.10707 0.00015 0.00002 0.00000 0.00002 2.10709 R4 2.10697 0.00042 -0.00004 0.00000 -0.00004 2.10693 R5 2.06385 0.00023 0.00016 0.00000 0.00016 2.06401 R6 2.06517 -0.00101 -0.00018 0.00000 -0.00018 2.06499 R7 2.06535 -0.00015 -0.00007 0.00000 -0.00007 2.06527 R8 2.06357 -0.00002 0.00000 0.00000 0.00000 2.06357 A1 2.02773 0.00051 -0.00070 0.00000 -0.00070 2.02703 A2 1.91086 -0.00088 -0.00123 0.00000 -0.00123 1.90963 A3 1.90435 0.00073 0.00132 0.00000 0.00132 1.90566 A4 1.90470 0.00070 0.00133 0.00000 0.00133 1.90603 A5 1.90960 -0.00105 -0.00110 0.00000 -0.00110 1.90850 A6 1.79183 -0.00008 0.00054 0.00000 0.00054 1.79237 A7 2.08581 0.00275 0.00246 0.00000 0.00246 2.08827 A8 2.09318 0.00067 0.00145 0.00000 0.00144 2.09462 A9 2.10134 -0.00342 -0.00425 0.00000 -0.00426 2.09708 A10 2.11135 0.00023 -0.00052 0.00000 -0.00058 2.11078 A11 2.10182 0.00000 0.00045 0.00000 0.00039 2.10221 A12 2.06982 -0.00024 -0.00009 0.00000 -0.00014 2.06968 D1 0.36682 -0.00018 0.01939 0.00000 0.01939 0.38620 D2 -2.85560 -0.00034 0.01428 0.00000 0.01428 -2.84132 D3 2.53361 0.00042 0.01962 0.00000 0.01962 2.55322 D4 -0.68880 0.00026 0.01451 0.00000 0.01451 -0.67430 D5 -1.80116 0.00026 0.02030 0.00000 0.02030 -1.78085 D6 1.25962 0.00009 0.01519 0.00000 0.01519 1.27481 D7 0.30741 0.00006 0.02826 0.00000 0.02826 0.33567 D8 -2.85561 -0.00036 0.01447 0.00000 0.01447 -2.84114 D9 -1.86255 0.00028 0.02935 0.00000 0.02935 -1.83321 D10 1.25762 -0.00014 0.01556 0.00000 0.01556 1.27317 D11 2.47267 0.00055 0.02859 0.00000 0.02859 2.50126 D12 -0.69035 0.00012 0.01480 0.00000 0.01480 -0.67554 Item Value Threshold Converged? Maximum Force 0.003417 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 0.043293 0.001800 NO RMS Displacement 0.012463 0.001200 NO Predicted change in Energy=-5.434295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 17:40:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007041 -0.010752 0.000767 2 6 0 1.483921 0.001848 0.008947 3 6 0 -0.675244 1.322196 -0.000859 4 1 0 -0.367880 -0.603049 -0.872305 5 1 0 -0.373208 -0.606475 0.869171 6 1 0 2.014808 0.885145 0.370752 7 1 0 2.039658 -0.896959 -0.269260 8 1 0 -0.134138 2.221603 -0.305312 9 1 0 -1.728616 1.413488 0.272131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491038 0.000000 3 C 1.491056 2.530891 0.000000 4 H 1.115022 2.138148 2.135523 0.000000 5 H 1.114940 2.135175 2.137276 1.741488 0.000000 6 H 2.242186 1.092226 2.750543 3.071990 2.859366 7 H 2.246609 1.092747 3.516728 2.499257 2.683716 8 H 2.256823 2.764813 1.092896 2.890463 3.071578 9 H 2.250759 3.518861 1.091994 2.688448 2.504763 6 7 8 9 6 H 0.000000 7 H 1.893708 0.000000 8 H 2.619381 3.801595 0.000000 9 H 3.781811 4.453219 1.878523 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.7043941 9.4618853 8.0216217 Leave Link 202 at Tue Mar 17 17:41:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0945097418 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 Tue Mar 17 17:41:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 17:41:04 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 17:41:05 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= 0.9833 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= -117.832712365411 Leave Link 401 at Tue Mar 17 17:41:08 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= -117.803141354581 DIIS: error= 7.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803141354581 IErMin= 1 ErrMin= 7.23D-04 ErrMax= 7.23D-04 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=5.12D-03 OVMax= 5.88D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803258500753 Delta-E= -0.000117146172 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803258500753 IErMin= 2 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 5.63D-06 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.90D-05 MaxDP=7.73D-04 DE=-1.17D-04 OVMax= 1.69D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803265115715 Delta-E= -0.000006614963 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803265115715 IErMin= 3 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 5.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-01-0.320D+00 0.130D+01 Coeff: 0.160D-01-0.320D+00 0.130D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.19D-04 DE=-6.61D-06 OVMax= 4.69D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803265499007 Delta-E= -0.000000383291 Rises=F Damp=F DIIS: error= 9.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803265499007 IErMin= 4 ErrMin= 9.98D-06 ErrMax= 9.98D-06 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 3.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.802D-02-0.122D+00 0.382D+00 0.733D+00 Coeff: 0.802D-02-0.122D+00 0.382D+00 0.733D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=2.88D-05 DE=-3.83D-07 OVMax= 4.17D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803283584414 Delta-E= -0.000018085407 Rises=F Damp=F DIIS: error= 5.32D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803283584414 IErMin= 1 ErrMin= 5.32D-06 ErrMax= 5.32D-06 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 2.13D-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=1.96D-06 MaxDP=2.88D-05 DE=-1.81D-05 OVMax= 4.39D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803283589235 Delta-E= -0.000000004821 Rises=F Damp=F DIIS: error= 6.53D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803283589235 IErMin= 1 ErrMin= 5.32D-06 ErrMax= 6.53D-06 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D+00 0.621D+00 Coeff: 0.379D+00 0.621D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.13D-07 MaxDP=1.52D-05 DE=-4.82D-09 OVMax= 1.68D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803283591599 Delta-E= -0.000000002365 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803283591599 IErMin= 3 ErrMin= 2.41D-06 ErrMax= 2.41D-06 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-01 0.257D+00 0.773D+00 Coeff: -0.303D-01 0.257D+00 0.773D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=4.66D-06 DE=-2.36D-09 OVMax= 4.87D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803283591977 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803283591977 IErMin= 4 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.627D-01 0.212D+00 0.738D+00 Coeff: -0.126D-01 0.627D-01 0.212D+00 0.738D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.53D-08 MaxDP=5.85D-07 DE=-3.77D-10 OVMax= 9.25D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803283591981 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.98D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803283591981 IErMin= 5 ErrMin= 6.98D-08 ErrMax= 6.98D-08 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-03-0.181D-01-0.466D-01 0.237D+00 0.827D+00 Coeff: 0.534D-03-0.181D-01-0.466D-01 0.237D+00 0.827D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=2.98D-07 DE=-4.04D-12 OVMax= 4.68D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803283591982 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803283591982 IErMin= 6 ErrMin= 2.35D-08 ErrMax= 2.35D-08 EMaxC= 1.00D-01 BMatC= 2.78D-13 BMatP= 2.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-02-0.143D-01-0.432D-01-0.845D-02 0.287D+00 0.777D+00 Coeff: 0.173D-02-0.143D-01-0.432D-01-0.845D-02 0.287D+00 0.777D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.43D-09 MaxDP=1.23D-07 DE=-9.38D-13 OVMax= 1.61D-07 SCF Done: E(UB+HF-LYP) = -117.803283592 A.U. after 10 cycles Convg = 0.5428D-08 -V/T = 2.0085 S**2 = 0.9829 KE= 1.168082311956D+02 PE=-4.103240150438D+02 EE= 1.066179905144D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9829, after 0.0522 Leave Link 502 at Tue Mar 17 17:41:24 2009, MaxMem= 157286400 cpu: 14.6 (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 Tue Mar 17 17:41:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 17:41:29 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 Tue Mar 17 17:41:31 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 Tue Mar 17 17:42:33 2009, MaxMem= 157286400 cpu: 60.5 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 17:43:31 2009, MaxMem= 157286400 cpu: 56.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 17:43:32 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 Tue Mar 17 17:43:34 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 Tue Mar 17 17:44:27 2009, MaxMem= 157286400 cpu: 51.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.05562022D-02-1.33993277D-01 1.07662091D-02 Polarizability= 3.86977579D+01-3.03194131D+00 3.56956927D+01 -1.18519583D+00 9.25890057D-01 2.30331919D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174173 0.000079264 -0.000803965 2 6 -0.002777810 0.000056278 -0.000710831 3 6 0.000298268 -0.000122021 0.001281607 4 1 0.000515876 -0.000600370 0.000030616 5 1 -0.000900613 0.000192998 0.000225774 6 1 0.002379194 -0.001163172 -0.000058930 7 1 0.001040987 0.001534601 0.000584432 8 1 -0.000355541 -0.000060642 -0.000371023 9 1 -0.000026187 0.000083064 -0.000177679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777810 RMS 0.000928659 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.481978D+00 2 -0.294410D-02 0.477465D+00 3 0.123646D-02 0.148870D-02 0.436410D+00 4 -0.235353D+00 0.388668D-02 -0.595868D-02 0.536139D+00 5 -0.330322D-02 -0.738018D-01 -0.112912D-01 -0.698344D-02 0.571942D+00 6 -0.152778D-02 -0.152283D-01 -0.440126D-01 0.114601D-01 0.187901D+00 7 -0.107979D+00 0.617715D-01 0.641224D-02 -0.235347D-01 0.332907D-01 8 0.692357D-01 -0.201944D+00 0.936374D-02 0.461962D-02 -0.400345D-02 9 0.129267D-01 0.568649D-02 -0.425322D-01 0.304830D-03 -0.402328D-02 10 -0.619458D-01 -0.327961D-01 -0.599802D-01 -0.155936D-01 -0.194920D-01 11 -0.403730D-01 -0.989837D-01 -0.102965D+00 -0.211176D-02 -0.458872D-03 12 -0.637318D-01 -0.944739D-01 -0.180549D+00 0.753439D-03 0.672699D-03 13 -0.617512D-01 -0.413125D-01 0.648204D-01 -0.194424D-01 -0.141084D-01 14 -0.337635D-01 -0.100044D+00 0.100904D+00 -0.447908D-02 0.426969D-03 15 0.554616D-01 0.999091D-01 -0.178853D+00 0.483026D-02 -0.185864D-02 16 -0.835747D-02 -0.206645D-01 -0.104506D-01 -0.118869D+00 -0.112131D+00 17 0.394777D-02 0.207088D-02 -0.136583D-02 -0.115036D+00 -0.241562D+00 18 0.172106D-02 0.236480D-02 0.564625D-02 -0.487599D-01 -0.966666D-01 19 -0.716791D-02 0.250772D-01 0.571436D-02 -0.125853D+00 0.119069D+00 20 -0.505634D-02 0.388001D-02 0.139169D-02 0.122311D+00 -0.249175D+00 21 -0.260796D-02 0.492137D-03 -0.618085D-03 0.364357D-01 -0.760145D-01 22 0.688731D-02 0.117820D-01 -0.314334D-02 0.210864D-02 0.872297D-03 23 -0.129435D-01 -0.120492D-01 0.802164D-02 -0.241212D-02 0.171440D-02 24 -0.164573D-02 -0.243523D-02 0.538779D-02 0.625787D-03 0.928586D-03 25 -0.631135D-02 -0.480017D-02 0.134937D-02 0.398369D-03 0.278647D-02 26 0.252002D-01 0.340677D-02 -0.554821D-02 0.204322D-03 -0.508251D-02 27 -0.183254D-02 0.219624D-02 -0.878732D-03 0.308383D-03 0.352258D-03 6 7 8 9 10 6 0.114238D+00 7 0.386375D-02 0.572019D+00 8 0.164028D-02 0.119435D-01 0.548806D+00 9 0.202319D-02 -0.151251D+00 -0.799677D-01 0.100128D+00 10 -0.218439D-01 0.389540D-02 0.723783D-02 0.857245D-02 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-0.697752D-02 -0.503863D-02 31 32 31 0.105706D-01 32 0.888166D-02 0.108205D-01 Leave Link 716 at Tue Mar 17 17:44:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002996589 RMS 0.000786257 Search for a local minimum. Step number 4 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01245660 RMS(Int)= 0.00012975 Iteration 2 RMS(Cart)= 0.00012754 RMS(Int)= 0.00001647 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81765 0.00065 0.00003 0.00000 0.00003 2.81768 R2 2.81769 -0.00005 0.00004 0.00000 0.00004 2.81773 R3 2.10709 0.00013 0.00002 0.00000 0.00002 2.10710 R4 2.10693 0.00037 -0.00004 0.00000 -0.00004 2.10689 R5 2.06401 0.00020 0.00016 0.00000 0.00016 2.06417 R6 2.06499 -0.00088 -0.00018 0.00000 -0.00018 2.06482 R7 2.06527 -0.00012 -0.00007 0.00000 -0.00007 2.06520 R8 2.06357 -0.00001 0.00000 0.00000 0.00000 2.06356 A1 2.02703 0.00042 -0.00070 0.00000 -0.00070 2.02633 A2 1.90963 -0.00076 -0.00123 0.00000 -0.00123 1.90840 A3 1.90566 0.00064 0.00132 0.00000 0.00132 1.90698 A4 1.90603 0.00062 0.00133 0.00000 0.00133 1.90736 A5 1.90850 -0.00091 -0.00110 0.00000 -0.00110 1.90740 A6 1.79237 -0.00006 0.00054 0.00000 0.00054 1.79291 A7 2.08827 0.00241 0.00246 0.00000 0.00245 2.09072 A8 2.09462 0.00059 0.00144 0.00000 0.00144 2.09606 A9 2.09708 -0.00300 -0.00426 0.00000 -0.00427 2.09281 A10 2.11078 0.00019 -0.00058 0.00000 -0.00063 2.11014 A11 2.10221 0.00001 0.00039 0.00000 0.00034 2.10255 A12 2.06968 -0.00021 -0.00014 0.00000 -0.00020 2.06948 D1 0.38620 -0.00015 0.01939 0.00000 0.01939 0.40559 D2 -2.84132 -0.00029 0.01428 0.00000 0.01428 -2.82704 D3 2.55322 0.00037 0.01962 0.00000 0.01962 2.57284 D4 -0.67430 0.00023 0.01451 0.00000 0.01451 -0.65979 D5 -1.78085 0.00024 0.02030 0.00000 0.02030 -1.76055 D6 1.27481 0.00010 0.01519 0.00000 0.01519 1.29000 D7 0.33567 0.00007 0.02826 0.00000 0.02826 0.36393 D8 -2.84114 -0.00030 0.01447 0.00000 0.01447 -2.82666 D9 -1.83321 0.00026 0.02935 0.00000 0.02935 -1.80386 D10 1.27317 -0.00011 0.01556 0.00000 0.01556 1.28873 D11 2.50126 0.00049 0.02859 0.00000 0.02859 2.52985 D12 -0.67554 0.00012 0.01480 0.00000 0.01480 -0.66074 Item Value Threshold Converged? Maximum Force 0.002997 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.042974 0.001800 NO RMS Displacement 0.012452 0.001200 NO Predicted change in Energy=-4.981748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 17:44:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007301 -0.010460 0.001037 2 6 0 1.483664 0.002484 0.010631 3 6 0 -0.674893 1.322818 0.000079 4 1 0 -0.365881 -0.602448 -0.873184 5 1 0 -0.375532 -0.606039 0.868639 6 1 0 2.016334 0.877287 0.390266 7 1 0 2.041226 -0.890967 -0.280508 8 1 0 -0.140501 2.217855 -0.328053 9 1 0 -1.724853 1.416514 0.285124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491052 0.000000 3 C 1.491077 2.530368 0.000000 4 H 1.115031 2.137262 2.136522 0.000000 5 H 1.114917 2.136138 2.136469 1.741854 0.000000 6 H 2.243812 1.092310 2.755621 3.075853 2.854841 7 H 2.247449 1.092654 3.515235 2.495731 2.691178 8 H 2.256419 2.767758 1.092857 2.881332 3.075985 9 H 2.250987 3.517017 1.091991 2.695309 2.500375 6 7 8 9 6 H 0.000000 7 H 1.891370 0.000000 8 H 2.639137 3.798285 0.000000 9 H 3.781309 4.452837 1.878378 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.6736809 9.4556620 8.0269120 Leave Link 202 at Tue Mar 17 17:44:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0907842225 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 Tue Mar 17 17:44:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 17:44:37 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 17:44:39 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= 0.9830 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= -117.832741592965 Leave Link 401 at Tue Mar 17 17:44:42 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= -117.803193090718 DIIS: error= 7.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803193090718 IErMin= 1 ErrMin= 7.17D-04 ErrMax= 7.17D-04 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=5.07D-03 OVMax= 5.86D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803310046570 Delta-E= -0.000116955852 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803310046570 IErMin= 2 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 5.62D-06 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.89D-05 MaxDP=7.63D-04 DE=-1.17D-04 OVMax= 1.81D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803316665086 Delta-E= -0.000006618516 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803316665086 IErMin= 3 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 3.41D-07 BMatP= 5.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-01-0.316D+00 0.130D+01 Coeff: 0.155D-01-0.316D+00 0.130D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.16D-04 DE=-6.62D-06 OVMax= 5.07D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803317047716 Delta-E= -0.000000382630 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803317047716 IErMin= 4 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 3.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-02-0.131D+00 0.416D+00 0.707D+00 Coeff: 0.848D-02-0.131D+00 0.416D+00 0.707D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=3.13D-05 DE=-3.83D-07 OVMax= 4.26D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803333318239 Delta-E= -0.000016270524 Rises=F Damp=F DIIS: error= 5.20D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803333318239 IErMin= 1 ErrMin= 5.20D-06 ErrMax= 5.20D-06 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 2.13D-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=2.06D-06 MaxDP=3.13D-05 DE=-1.63D-05 OVMax= 4.54D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803333323040 Delta-E= -0.000000004801 Rises=F Damp=F DIIS: error= 6.67D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803333323040 IErMin= 1 ErrMin= 5.20D-06 ErrMax= 6.67D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D+00 0.614D+00 Coeff: 0.386D+00 0.614D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.22D-07 MaxDP=1.54D-05 DE=-4.80D-09 OVMax= 1.70D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803333325536 Delta-E= -0.000000002496 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803333325536 IErMin= 3 ErrMin= 2.36D-06 ErrMax= 2.36D-06 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-01 0.248D+00 0.784D+00 Coeff: -0.325D-01 0.248D+00 0.784D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=4.52D-06 DE=-2.50D-09 OVMax= 4.73D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803333325903 Delta-E= -0.000000000367 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803333325903 IErMin= 4 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.533D-01 0.190D+00 0.769D+00 Coeff: -0.117D-01 0.533D-01 0.190D+00 0.769D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=6.18D-07 DE=-3.67D-10 OVMax= 9.10D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803333325906 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 7.78D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803333325906 IErMin= 5 ErrMin= 7.78D-08 ErrMax= 7.78D-08 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D-03-0.203D-01-0.560D-01 0.290D+00 0.786D+00 Coeff: 0.942D-03-0.203D-01-0.560D-01 0.290D+00 0.786D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=3.04D-07 DE=-3.47D-12 OVMax= 4.48D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803333325907 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.03D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803333325907 IErMin= 6 ErrMin= 2.03D-08 ErrMax= 2.03D-08 EMaxC= 1.00D-01 BMatC= 2.08D-13 BMatP= 2.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.126D-01-0.398D-01-0.282D-02 0.233D+00 0.821D+00 Coeff: 0.166D-02-0.126D-01-0.398D-01-0.282D-02 0.233D+00 0.821D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=1.09D-07 DE=-6.25D-13 OVMax= 1.59D-07 SCF Done: E(UB+HF-LYP) = -117.803333326 A.U. after 10 cycles Convg = 0.5005D-08 -V/T = 2.0085 S**2 = 0.9827 KE= 1.168081161203D+02 PE=-4.103163107705D+02 EE= 1.066140771018D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9827, after 0.0522 Leave Link 502 at Tue Mar 17 17:44:58 2009, MaxMem= 157286400 cpu: 14.6 (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 Tue Mar 17 17:45:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 17:45:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 17:45:04 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 Tue Mar 17 17:46:04 2009, MaxMem= 157286400 cpu: 58.5 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 17:47:01 2009, MaxMem= 157286400 cpu: 54.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 17:47:03 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 Tue Mar 17 17:47:05 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 Tue Mar 17 17:47:58 2009, MaxMem= 157286400 cpu: 51.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.11404050D-02-1.34586528D-01 8.56435856D-03 Polarizability= 3.87054547D+01-3.08518498D+00 3.56296501D+01 -1.24423911D+00 9.49315980D-01 2.31633675D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187724 0.000016122 -0.000699210 2 6 -0.002370672 0.000076561 -0.000587344 3 6 0.000280371 -0.000106010 0.001070822 4 1 0.000455943 -0.000501422 0.000024225 5 1 -0.000774138 0.000174143 0.000198813 6 1 0.002041731 -0.001009015 -0.000054345 7 1 0.000894280 0.001316818 0.000506592 8 1 -0.000314338 -0.000050042 -0.000329953 9 1 -0.000025453 0.000082845 -0.000129602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002370672 RMS 0.000795251 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.481443D+00 2 -0.286601D-02 0.477178D+00 3 0.862199D-03 0.133620D-02 0.437756D+00 4 -0.235408D+00 0.360422D-02 -0.636900D-02 0.536996D+00 5 -0.330881D-02 -0.733745D-01 -0.116707D-01 -0.760455D-02 0.564252D+00 6 -0.165576D-02 -0.157125D-01 -0.444316D-01 0.123352D-01 0.195348D+00 7 -0.107469D+00 0.619916D-01 0.686277D-02 -0.234716D-01 0.332373D-01 8 0.691322D-01 -0.202028D+00 0.971844D-02 0.469875D-02 -0.393999D-02 9 0.134658D-01 0.606221D-02 -0.430489D-01 0.307837D-03 -0.412997D-02 10 -0.616135D-01 -0.324152D-01 -0.595504D-01 -0.155446D-01 -0.195584D-01 11 -0.402940D-01 -0.989131D-01 -0.102950D+00 -0.207799D-02 -0.482265D-03 12 -0.636078D-01 -0.942273D-01 -0.181032D+00 0.822214D-03 0.569274D-03 13 -0.620812D-01 -0.416913D-01 0.650810D-01 -0.194998D-01 -0.139873D-01 14 -0.337989D-01 -0.100109D+00 0.100624D+00 -0.451071D-02 0.423681D-03 15 0.554359D-01 0.998717D-01 -0.178766D+00 0.492879D-02 -0.191032D-02 16 -0.824853D-02 -0.204374D-01 -0.109041D-01 -0.119287D+00 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-0.241755D-03 -0.121373D-03 21 22 23 24 25 21 0.319806D-01 22 -0.108425D-03 0.120373D+00 23 -0.989576D-04 0.122842D+00 0.255021D+00 24 -0.253589D-03 -0.582823D-01 -0.840241D-01 0.355162D-01 25 -0.279492D-04 -0.714444D-02 0.472522D-02 0.176386D-02 0.334021D+00 26 0.261835D-03 -0.208023D-01 0.459081D-02 0.556194D-02 -0.267932D-01 27 0.112424D-02 0.652758D-02 -0.175629D-02 0.581986D-03 -0.906267D-01 26 27 26 0.496539D-01 27 -0.856413D-03 0.301571D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.315385D+00 2 0.112653D-01 0.314801D+00 3 0.709606D-02 0.141357D-01 0.302353D+00 4 0.141326D-01 0.719997D-02 0.562598D-02 0.302389D+00 5 0.177768D-02 -0.397764D-05 -0.248770D-04 0.567941D-04 0.360998D+00 6 0.140900D-02 0.996578D-04 0.619600D-03 0.279755D-03 -0.593218D-03 7 0.126478D-04 0.149060D-02 0.444254D-04 -0.350829D-04 0.455432D-03 8 0.120520D-03 0.131549D-02 0.295047D-03 0.628883D-03 -0.109622D-03 9 0.190580D-01 0.187768D-01 -0.454704D-02 -0.448467D-02 -0.392939D-02 10 0.781248D-02 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-0.143511D-02 0.907987D-03 -0.331688D-01 -0.335308D-01 0.666398D-01 21 -0.743261D-03 0.259599D-04 0.147971D-02 -0.940231D-03 -0.541191D-03 22 -0.808593D-03 0.153538D-03 0.143192D-02 -0.963933D-03 -0.479280D-03 23 0.107685D-02 -0.133331D-03 0.481037D-03 0.311804D-03 -0.806438D-03 24 0.101152D-02 -0.575279D-05 0.433251D-03 0.288103D-03 -0.744527D-03 25 -0.219742D-02 -0.126794D-03 -0.168731D-02 0.707635D-03 0.986568D-03 26 -0.226275D-02 0.000000D+00 -0.173510D-02 0.683934D-03 0.104848D-02 27 -0.103370D-02 -0.626746D-03 0.689919D-03 -0.627420D-03 -0.121177D-03 28 -0.110034D-02 -0.552407D-03 0.724853D-03 -0.922437D-03 0.289806D-03 29 0.770164D-03 0.101994D-02 0.223243D-02 -0.203814D-02 -0.258364D-03 30 0.703524D-03 0.109428D-02 0.226736D-02 -0.233316D-02 0.152619D-03 31 0.375490D-03 -0.776212D-03 -0.100513D-02 0.119086D-02 -0.257061D-03 32 0.308850D-03 -0.701874D-03 -0.970199D-03 0.895843D-03 0.153922D-03 21 22 23 24 25 21 0.929917D-02 22 0.768499D-02 0.100497D-01 23 -0.249006D-02 -0.439976D-02 0.108096D-01 24 -0.410424D-02 -0.203507D-02 0.889991D-02 0.109691D-01 25 -0.307612D-02 -0.483795D-02 -0.530521D-02 -0.706705D-02 0.101135D-01 26 -0.469030D-02 -0.247327D-02 -0.721491D-02 -0.499788D-02 0.835168D-02 27 -0.289314D-02 -0.288451D-02 0.987380D-03 0.996004D-03 0.842936D-03 28 -0.295001D-02 -0.317155D-02 0.635607D-03 0.414066D-03 0.103760D-02 29 0.895930D-03 0.106939D-02 -0.252968D-03 -0.795077D-04 -0.879977D-03 30 0.839058D-03 0.782353D-03 -0.604741D-03 -0.661446D-03 -0.685311D-03 31 0.109530D-02 0.689804D-03 0.396286D-03 -0.920766D-05 -0.233933D-03 32 0.103843D-02 0.402767D-03 0.445127D-04 -0.591146D-03 -0.392676D-04 26 27 28 29 30 26 0.105687D-01 27 0.851560D-03 0.915010D-02 28 0.816061D-03 0.772568D-02 0.996674D-02 29 -0.706517D-03 -0.319411D-02 -0.475345D-02 0.997578D-02 30 -0.742015D-03 -0.461852D-02 -0.251239D-02 0.841644D-02 0.105226D-01 31 -0.639427D-03 -0.260585D-02 -0.434008D-02 -0.542470D-02 -0.715892D-02 32 -0.674926D-03 -0.403026D-02 -0.209902D-02 -0.698404D-02 -0.505279D-02 31 32 31 0.106450D-01 32 0.891073D-02 0.108420D-01 Leave Link 716 at Tue Mar 17 17:47:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002575816 RMS 0.000674364 Search for a local minimum. Step number 5 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01244637 RMS(Int)= 0.00012961 Iteration 2 RMS(Cart)= 0.00012732 RMS(Int)= 0.00001648 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81768 0.00057 0.00003 0.00000 0.00003 2.81771 R2 2.81773 -0.00004 0.00004 0.00000 0.00004 2.81777 R3 2.10710 0.00010 0.00002 0.00000 0.00002 2.10712 R4 2.10689 0.00032 -0.00004 0.00000 -0.00004 2.10685 R5 2.06417 0.00017 0.00016 0.00000 0.00016 2.06432 R6 2.06482 -0.00076 -0.00018 0.00000 -0.00018 2.06464 R7 2.06520 -0.00010 -0.00007 0.00000 -0.00007 2.06513 R8 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 A1 2.02633 0.00032 -0.00070 0.00000 -0.00070 2.02563 A2 1.90840 -0.00064 -0.00123 0.00000 -0.00123 1.90716 A3 1.90698 0.00056 0.00132 0.00000 0.00132 1.90830 A4 1.90736 0.00053 0.00133 0.00000 0.00133 1.90868 A5 1.90740 -0.00077 -0.00110 0.00000 -0.00110 1.90630 A6 1.79291 -0.00005 0.00054 0.00000 0.00054 1.79345 A7 2.09072 0.00207 0.00245 0.00000 0.00244 2.09317 A8 2.09606 0.00051 0.00144 0.00000 0.00143 2.09749 A9 2.09281 -0.00258 -0.00427 0.00000 -0.00427 2.08854 A10 2.11014 0.00016 -0.00063 0.00000 -0.00068 2.10946 A11 2.10255 0.00002 0.00034 0.00000 0.00029 2.10284 A12 2.06948 -0.00019 -0.00020 0.00000 -0.00025 2.06923 D1 0.40559 -0.00011 0.01939 0.00000 0.01939 0.42497 D2 -2.82704 -0.00023 0.01428 0.00000 0.01427 -2.81277 D3 2.57284 0.00032 0.01962 0.00000 0.01962 2.59246 D4 -0.65979 0.00020 0.01451 0.00000 0.01451 -0.64528 D5 -1.76055 0.00022 0.02030 0.00000 0.02030 -1.74025 D6 1.29000 0.00010 0.01519 0.00000 0.01519 1.30519 D7 0.36393 0.00007 0.02826 0.00000 0.02826 0.39219 D8 -2.82666 -0.00024 0.01447 0.00000 0.01447 -2.81219 D9 -1.80386 0.00024 0.02935 0.00000 0.02935 -1.77451 D10 1.28873 -0.00007 0.01556 0.00000 0.01556 1.30429 D11 2.52985 0.00042 0.02859 0.00000 0.02859 2.55845 D12 -0.66074 0.00011 0.01480 0.00000 0.01480 -0.64594 Item Value Threshold Converged? Maximum Force 0.002576 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.042635 0.001800 NO RMS Displacement 0.012442 0.001200 NO Predicted change in Energy=-4.480473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 17:48:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007528 -0.010110 0.001298 2 6 0 1.483438 0.003128 0.012340 3 6 0 -0.674467 1.323519 0.000981 4 1 0 -0.363846 -0.601785 -0.874070 5 1 0 -0.377860 -0.605523 0.868090 6 1 0 2.017877 0.869082 0.409608 7 1 0 2.042817 -0.884790 -0.291612 8 1 0 -0.147296 2.213869 -0.350615 9 1 0 -1.720875 1.419654 0.298013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491066 0.000000 3 C 1.491097 2.529845 0.000000 4 H 1.115039 2.136376 2.137520 0.000000 5 H 1.114895 2.137100 2.135662 1.742220 0.000000 6 H 2.245431 1.092393 2.760834 3.079592 2.850302 7 H 2.248283 1.092561 3.513668 2.492263 2.698625 8 H 2.255982 2.770993 1.092818 2.872073 3.080157 9 H 2.251182 3.515078 1.091989 2.702133 2.496000 6 7 8 9 6 H 0.000000 7 H 1.889020 0.000000 8 H 2.659768 3.794965 0.000000 9 H 3.780721 4.452358 1.878203 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.6430997 9.4490339 8.0324318 Leave Link 202 at Tue Mar 17 17:48:03 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 69.0870058384 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 Tue Mar 17 17:48:04 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 Tue Mar 17 17:48:06 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 17:48:07 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= 0.9828 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= -117.832756241444 Leave Link 401 at Tue Mar 17 17:48:09 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= -117.803239677823 DIIS: error= 7.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803239677823 IErMin= 1 ErrMin= 7.11D-04 ErrMax= 7.11D-04 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.10D-04 MaxDP=5.02D-03 OVMax= 5.84D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803356434064 Delta-E= -0.000116756241 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803356434064 IErMin= 2 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 5.62D-06 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=7.53D-04 DE=-1.17D-04 OVMax= 1.93D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803363055246 Delta-E= -0.000006621182 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803363055246 IErMin= 3 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 5.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-01-0.312D+00 0.130D+01 Coeff: 0.150D-01-0.312D+00 0.130D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.13D-04 DE=-6.62D-06 OVMax= 5.45D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803363437032 Delta-E= -0.000000381786 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803363437032 IErMin= 4 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 4.91D-08 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.890D-02-0.140D+00 0.446D+00 0.685D+00 Coeff: 0.890D-02-0.140D+00 0.446D+00 0.685D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=3.40D-05 DE=-3.82D-07 OVMax= 4.59D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803378032388 Delta-E= -0.000014595356 Rises=F Damp=F DIIS: error= 5.19D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803378032388 IErMin= 1 ErrMin= 5.19D-06 ErrMax= 5.19D-06 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 2.12D-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=2.16D-06 MaxDP=3.40D-05 DE=-1.46D-05 OVMax= 4.71D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803378037227 Delta-E= -0.000000004839 Rises=F Damp=F DIIS: error= 6.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803378037227 IErMin= 1 ErrMin= 5.19D-06 ErrMax= 6.65D-06 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D+00 0.611D+00 Coeff: 0.389D+00 0.611D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.25D-07 MaxDP=1.55D-05 DE=-4.84D-09 OVMax= 1.70D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803378039757 Delta-E= -0.000000002530 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803378039757 IErMin= 3 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-01 0.245D+00 0.789D+00 Coeff: -0.340D-01 0.245D+00 0.789D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=4.45D-06 DE=-2.53D-09 OVMax= 4.67D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803378040120 Delta-E= -0.000000000363 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803378040120 IErMin= 4 ErrMin= 1.26D-07 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 9.05D-12 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.471D-01 0.171D+00 0.793D+00 Coeff: -0.110D-01 0.471D-01 0.171D+00 0.793D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=6.19D-07 DE=-3.63D-10 OVMax= 9.08D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803378040123 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 8.23D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803378040123 IErMin= 5 ErrMin= 8.23D-08 ErrMax= 8.23D-08 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 9.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.222D-01-0.632D-01 0.329D+00 0.755D+00 Coeff: 0.129D-02-0.222D-01-0.632D-01 0.329D+00 0.755D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=3.04D-07 DE=-2.96D-12 OVMax= 4.28D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803378040124 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.77D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803378040124 IErMin= 6 ErrMin= 1.77D-08 ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 2.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-02-0.110D-01-0.356D-01-0.446D-02 0.186D+00 0.863D+00 Coeff: 0.154D-02-0.110D-01-0.356D-01-0.446D-02 0.186D+00 0.863D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.58D-09 MaxDP=9.71D-08 DE=-1.14D-12 OVMax= 1.57D-07 SCF Done: E(UB+HF-LYP) = -117.803378040 A.U. after 10 cycles Convg = 0.4583D-08 -V/T = 2.0085 S**2 = 0.9824 KE= 1.168080178333D+02 PE=-4.103084814172D+02 EE= 1.066100797054D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9824, after 0.0521 Leave Link 502 at Tue Mar 17 17:48:25 2009, MaxMem= 157286400 cpu: 14.8 (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 Tue Mar 17 17:48:27 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 Tue Mar 17 17:48:29 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 Tue Mar 17 17:48:30 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 Tue Mar 17 17:49:33 2009, MaxMem= 157286400 cpu: 60.6 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 17:50:32 2009, MaxMem= 157286400 cpu: 55.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 17:50:34 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 Tue Mar 17 17:50:35 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 Tue Mar 17 17:51:30 2009, MaxMem= 157286400 cpu: 52.6 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.17995813D-02-1.35248856D-01 6.38608602D-03 Polarizability= 3.87122382D+01-3.14135181D+00 3.55604358D+01 -1.30059349D+00 9.71567529D-01 2.32991877D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208916 -0.000060728 -0.000591454 2 6 -0.001962053 0.000095094 -0.000458101 3 6 0.000257671 -0.000095464 0.000850846 4 1 0.000394870 -0.000397321 0.000018343 5 1 -0.000643509 0.000155139 0.000174558 6 1 0.001705177 -0.000851123 -0.000048750 7 1 0.000748901 0.001101999 0.000419341 8 1 -0.000267222 -0.000033696 -0.000284934 9 1 -0.000024920 0.000086100 -0.000079849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001962053 RMS 0.000661132 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480890D+00 2 -0.278987D-02 0.476886D+00 3 0.487244D-03 0.119497D-02 0.439155D+00 4 -0.235463D+00 0.331361D-02 -0.677761D-02 0.537842D+00 5 -0.330532D-02 -0.729209D-01 -0.120388D-01 -0.825683D-02 0.556323D+00 6 -0.177780D-02 -0.161654D-01 -0.448705D-01 0.131937D-01 0.202485D+00 7 -0.106928D+00 0.622374D-01 0.729293D-02 -0.234014D-01 0.331739D-01 8 0.690154D-01 -0.202116D+00 0.100591D-01 0.478279D-02 -0.387551D-02 9 0.139637D-01 0.641481D-02 -0.435972D-01 0.313449D-03 -0.421987D-02 10 -0.612823D-01 -0.320412D-01 -0.591171D-01 -0.155003D-01 -0.196163D-01 11 -0.402059D-01 -0.988502D-01 -0.102926D+00 -0.204581D-02 -0.504908D-03 12 -0.634692D-01 -0.939833D-01 -0.181521D+00 0.885477D-03 0.465645D-03 13 -0.624160D-01 -0.420708D-01 0.653444D-01 -0.195564D-01 -0.138681D-01 14 -0.338438D-01 -0.100170D+00 0.100333D+00 -0.454128D-02 0.421397D-03 15 0.554218D-01 0.998162D-01 -0.178682D+00 0.502191D-02 -0.195934D-02 16 -0.813930D-02 -0.202017D-01 -0.113484D-01 -0.119700D+00 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-0.249767D-03 -0.136576D-03 21 22 23 24 25 21 0.345181D-01 22 -0.111903D-03 0.118004D+00 23 -0.105432D-03 0.120318D+00 0.252723D+00 24 -0.243902D-03 -0.614919D-01 -0.894967D-01 0.404147D-01 25 -0.172762D-04 -0.699435D-02 0.470345D-02 0.174038D-02 0.331661D+00 26 0.277855D-03 -0.206308D-01 0.462319D-02 0.577006D-02 -0.276281D-01 27 0.112858D-02 0.703262D-02 -0.184667D-02 0.410753D-03 -0.942264D-01 26 27 26 0.495949D-01 27 -0.834733D-03 0.325457D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.315211D+00 2 0.113128D-01 0.314699D+00 3 0.698663D-02 0.142789D-01 0.302327D+00 4 0.142639D-01 0.706259D-02 0.557480D-02 0.302449D+00 5 0.176404D-02 -0.366424D-04 -0.229032D-04 0.593037D-04 0.360849D+00 6 0.137487D-02 0.123033D-03 0.625471D-03 0.269407D-03 -0.516177D-03 7 -0.247119D-04 0.151994D-02 0.481442D-04 -0.338793D-04 0.445450D-03 8 0.140324D-03 0.129864D-02 0.282813D-03 0.635484D-03 -0.102010D-03 9 0.187370D-01 0.184972D-01 -0.462977D-02 -0.458036D-02 -0.386403D-02 10 0.795129D-02 -0.163965D-01 0.353976D-02 -0.150652D-02 0.341319D-02 11 0.697881D-02 -0.152406D-01 -0.223492D-02 0.206626D-02 0.107723D-02 12 -0.152366D-01 0.713855D-02 0.197170D-02 -0.220138D-02 0.120505D-04 13 -0.164893D-01 0.806341D-02 -0.147731D-02 0.340124D-02 0.930522D-03 14 -0.482901D-02 -0.492161D-02 0.386785D-02 0.385973D-02 -0.125410D-02 15 0.965659D-02 -0.462895D-02 0.287988D-02 0.742523D-03 0.418396D-02 16 0.812209D-02 0.447022D-02 -0.189029D-02 0.301593D-03 -0.103462D-01 17 -0.177609D-01 0.210627D-03 -0.971083D-03 -0.100312D-02 0.620125D-02 18 -0.469139D-02 0.913883D-02 0.808323D-03 0.283233D-02 0.803700D-03 19 0.443786D-02 0.820288D-02 0.253854D-03 -0.189188D-02 -0.118325D-03 20 0.286996D-03 -0.173704D-01 -0.103435D-02 -0.930649D-03 -0.685436D-03 21 -0.500006D-03 0.332027D-03 -0.261941D-02 0.300317D-02 -0.708333D-03 22 -0.126968D-02 0.966617D-03 -0.244989D-02 0.344072D-02 0.106682D-03 23 -0.259513D-03 0.103089D-01 -0.529029D-03 -0.466381D-02 -0.780518D-03 24 -0.102918D-02 0.109434D-01 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-0.141753D-02 0.891920D-03 -0.331687D-01 -0.335755D-01 0.666368D-01 21 -0.755577D-03 0.406691D-04 0.157839D-02 -0.100604D-02 -0.573547D-03 22 -0.826069D-03 0.160002D-03 0.153102D-02 -0.103249D-02 -0.512285D-03 23 0.105311D-02 -0.112477D-03 0.406968D-03 0.359587D-03 -0.784411D-03 24 0.982622D-03 0.685665D-05 0.359598D-03 0.333142D-03 -0.723148D-03 25 -0.219996D-02 -0.128359D-03 -0.170742D-02 0.720533D-03 0.995158D-03 26 -0.227045D-02 -0.902580D-05 -0.175479D-02 0.694088D-03 0.105642D-02 27 -0.108314D-02 -0.642992D-03 0.661918D-03 -0.659686D-03 -0.806887D-04 28 -0.114136D-02 -0.570965D-03 0.762870D-03 -0.919046D-03 0.273673D-03 29 0.771205D-03 0.102075D-02 0.222489D-02 -0.207008D-02 -0.240090D-03 30 0.712981D-03 0.109278D-02 0.232584D-02 -0.232944D-02 0.114272D-03 31 0.405337D-03 -0.762381D-03 -0.102143D-02 0.114251D-02 -0.215284D-03 32 0.347113D-03 -0.690354D-03 -0.920474D-03 0.883154D-03 0.139077D-03 21 22 23 24 25 21 0.935580D-02 22 0.771026D-02 0.100443D-01 23 -0.244763D-02 -0.438307D-02 0.108631D-01 24 -0.409318D-02 -0.204898D-02 0.892769D-02 0.109719D-01 25 -0.307184D-02 -0.486150D-02 -0.527181D-02 -0.706147D-02 0.101500D-01 26 -0.471739D-02 -0.252742D-02 -0.720724D-02 -0.501727D-02 0.836036D-02 27 -0.290430D-02 -0.289107D-02 0.992735D-03 0.100597D-02 0.848876D-03 28 -0.294794D-02 -0.316960D-02 0.627432D-03 0.405771D-03 0.104099D-02 29 0.896426D-03 0.106985D-02 -0.233062D-03 -0.596347D-04 -0.901131D-03 30 0.852788D-03 0.791321D-03 -0.598364D-03 -0.659831D-03 -0.709018D-03 31 0.108056D-02 0.670874D-03 0.427833D-03 0.181445D-04 -0.218230D-03 32 0.103692D-02 0.392342D-03 0.625304D-04 -0.582052D-03 -0.261167D-04 26 27 28 29 30 26 0.105503D-01 27 0.862109D-03 0.922774D-02 28 0.819328D-03 0.774285D-02 0.997158D-02 29 -0.727704D-03 -0.317052D-02 -0.479046D-02 0.100311D-01 30 -0.770485D-03 -0.465541D-02 -0.256173D-02 0.841115D-02 0.105048D-01 31 -0.627918D-03 -0.254592D-02 -0.433241D-02 -0.537301D-02 -0.715950D-02 32 -0.670699D-03 -0.403081D-02 -0.210368D-02 -0.699294D-02 -0.506582D-02 31 32 31 0.107253D-01 32 0.893877D-02 0.108659D-01 Leave Link 716 at Tue Mar 17 17:51:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002154898 RMS 0.000562091 Search for a local minimum. Step number 6 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01243586 RMS(Int)= 0.00012946 Iteration 2 RMS(Cart)= 0.00012710 RMS(Int)= 0.00001648 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81771 0.00049 0.00003 0.00000 0.00003 2.81773 R2 2.81777 -0.00002 0.00004 0.00000 0.00004 2.81780 R3 2.10712 0.00007 0.00002 0.00000 0.00002 2.10713 R4 2.10685 0.00027 -0.00004 0.00000 -0.00004 2.10680 R5 2.06432 0.00014 0.00016 0.00000 0.00016 2.06448 R6 2.06464 -0.00063 -0.00018 0.00000 -0.00018 2.06446 R7 2.06513 -0.00006 -0.00007 0.00000 -0.00007 2.06505 R8 2.06356 0.00001 0.00000 0.00000 0.00000 2.06356 A1 2.02563 0.00021 -0.00070 0.00000 -0.00070 2.02493 A2 1.90716 -0.00051 -0.00123 0.00000 -0.00123 1.90593 A3 1.90830 0.00047 0.00132 0.00000 0.00132 1.90961 A4 1.90868 0.00045 0.00133 0.00000 0.00133 1.91001 A5 1.90630 -0.00062 -0.00110 0.00000 -0.00110 1.90520 A6 1.79345 -0.00003 0.00054 0.00000 0.00054 1.79400 A7 2.09317 0.00173 0.00244 0.00000 0.00244 2.09560 A8 2.09749 0.00043 0.00143 0.00000 0.00143 2.09892 A9 2.08854 -0.00215 -0.00427 0.00000 -0.00428 2.08426 A10 2.10946 0.00012 -0.00068 0.00000 -0.00074 2.10872 A11 2.10284 0.00003 0.00029 0.00000 0.00023 2.10307 A12 2.06923 -0.00017 -0.00025 0.00000 -0.00030 2.06892 D1 0.42497 -0.00008 0.01939 0.00000 0.01938 0.44436 D2 -2.81277 -0.00017 0.01427 0.00000 0.01427 -2.79849 D3 2.59246 0.00026 0.01962 0.00000 0.01962 2.61208 D4 -0.64528 0.00017 0.01451 0.00000 0.01451 -0.63077 D5 -1.74025 0.00020 0.02030 0.00000 0.02030 -1.71995 D6 1.30519 0.00011 0.01519 0.00000 0.01519 1.32039 D7 0.39219 0.00006 0.02826 0.00000 0.02826 0.42045 D8 -2.81219 -0.00019 0.01447 0.00000 0.01447 -2.79772 D9 -1.77451 0.00022 0.02935 0.00000 0.02935 -1.74517 D10 1.30429 -0.00003 0.01556 0.00000 0.01556 1.31985 D11 2.55845 0.00035 0.02859 0.00000 0.02859 2.58704 D12 -0.64594 0.00010 0.01480 0.00000 0.01481 -0.63113 Item Value Threshold Converged? Maximum Force 0.002155 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.042275 0.001800 NO RMS Displacement 0.012431 0.001200 NO Predicted change in Energy=-3.927723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 17:51:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007721 -0.009703 0.001548 2 6 0 1.483245 0.003781 0.014073 3 6 0 -0.673964 1.324296 0.001843 4 1 0 -0.361775 -0.601062 -0.874963 5 1 0 -0.380194 -0.604927 0.867523 6 1 0 2.019437 0.860536 0.428771 7 1 0 2.044431 -0.878429 -0.302569 8 1 0 -0.154516 2.209647 -0.372986 9 1 0 -1.716682 1.422906 0.310792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491080 0.000000 3 C 1.491118 2.529321 0.000000 4 H 1.115047 2.135490 2.138517 0.000000 5 H 1.114873 2.138061 2.134855 1.742588 0.000000 6 H 2.247044 1.092477 2.766180 3.083206 2.845754 7 H 2.249111 1.092468 3.512028 2.488854 2.706054 8 H 2.255512 2.774513 1.092780 2.862695 3.084091 9 H 2.251344 3.513046 1.091986 2.708918 2.491638 6 7 8 9 6 H 0.000000 7 H 1.886658 0.000000 8 H 2.681228 3.791640 0.000000 9 H 3.780049 4.451778 1.877998 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.6126909 9.4420159 8.0381721 Leave Link 202 at Tue Mar 17 17:51:35 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 69.0831835080 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 Tue Mar 17 17:51:37 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 Tue Mar 17 17:51:39 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 17:51:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9825 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= -117.832751329460 Leave Link 401 at Tue Mar 17 17:51:44 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= -117.803280395485 DIIS: error= 7.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803280395485 IErMin= 1 ErrMin= 7.05D-04 ErrMax= 7.05D-04 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.83D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=4.97D-03 OVMax= 5.82D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803396940580 Delta-E= -0.000116545095 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803396940580 IErMin= 2 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 5.62D-06 BMatP= 1.83D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.87D-05 MaxDP=7.42D-04 DE=-1.17D-04 OVMax= 2.03D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803403563439 Delta-E= -0.000006622859 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803403563439 IErMin= 3 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 5.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-01-0.307D+00 0.129D+01 Coeff: 0.144D-01-0.307D+00 0.129D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.09D-04 DE=-6.62D-06 OVMax= 5.75D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803403944211 Delta-E= -0.000000380773 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803403944211 IErMin= 4 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 5.76D-08 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.925D-02-0.147D+00 0.473D+00 0.665D+00 Coeff: 0.925D-02-0.147D+00 0.473D+00 0.665D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=3.68D-05 DE=-3.81D-07 OVMax= 4.96D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803417212004 Delta-E= -0.000013267793 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803417212004 IErMin= 1 ErrMin= 5.07D-06 ErrMax= 5.07D-06 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 2.11D-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=2.27D-06 MaxDP=3.68D-05 DE=-1.33D-05 OVMax= 4.89D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803417216928 Delta-E= -0.000000004924 Rises=F Damp=F DIIS: error= 6.53D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803417216928 IErMin= 1 ErrMin= 5.07D-06 ErrMax= 6.53D-06 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D+00 0.612D+00 Coeff: 0.388D+00 0.612D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.25D-07 MaxDP=1.54D-05 DE=-4.92D-09 OVMax= 1.69D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803417219425 Delta-E= -0.000000002497 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803417219425 IErMin= 3 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-01 0.247D+00 0.788D+00 Coeff: -0.348D-01 0.247D+00 0.788D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=4.43D-06 DE=-2.50D-09 OVMax= 4.67D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803417219789 Delta-E= -0.000000000364 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803417219789 IErMin= 4 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 8.68D-12 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.457D-01 0.165D+00 0.800D+00 Coeff: -0.107D-01 0.457D-01 0.165D+00 0.800D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=5.90D-07 DE=-3.64D-10 OVMax= 9.10D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803417219792 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 8.15D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803417219792 IErMin= 5 ErrMin= 8.15D-08 ErrMax= 8.15D-08 EMaxC= 1.00D-01 BMatC= 2.97D-12 BMatP= 8.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02-0.228D-01-0.649D-01 0.341D+00 0.746D+00 Coeff: 0.142D-02-0.228D-01-0.649D-01 0.341D+00 0.746D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=2.98D-07 DE=-2.79D-12 OVMax= 4.11D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803417219793 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803417219793 IErMin= 6 ErrMin= 1.75D-08 ErrMax= 1.75D-08 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 2.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02-0.105D-01-0.338D-01-0.367D-02 0.173D+00 0.873D+00 Coeff: 0.148D-02-0.105D-01-0.338D-01-0.367D-02 0.173D+00 0.873D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.38D-09 MaxDP=9.26D-08 DE=-1.08D-12 OVMax= 1.59D-07 SCF Done: E(UB+HF-LYP) = -117.803417220 A.U. after 10 cycles Convg = 0.4382D-08 -V/T = 2.0085 S**2 = 0.9821 KE= 1.168079374873D+02 PE=-4.103005446228D+02 EE= 1.066060064077D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9821, after 0.0520 Leave Link 502 at Tue Mar 17 17:52:01 2009, MaxMem= 157286400 cpu: 14.2 (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 Tue Mar 17 17:52:02 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 Tue Mar 17 17:52:04 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 Tue Mar 17 17:52:06 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 Tue Mar 17 17:53:05 2009, MaxMem= 157286400 cpu: 57.3 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.16D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 17:54:02 2009, MaxMem= 157286400 cpu: 54.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 17:54:03 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 Tue Mar 17 17:54:05 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 Tue Mar 17 17:54:58 2009, MaxMem= 157286400 cpu: 51.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.25320070D-02-1.35978431D-01 4.23456153D-03 Polarizability= 3.87180282D+01-3.20033884D+00 3.54880181D+01 -1.35412897D+00 9.92623386D-01 2.34403498D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237691 -0.000151752 -0.000480926 2 6 -0.001552245 0.000111228 -0.000323278 3 6 0.000229128 -0.000090837 0.000621482 4 1 0.000332519 -0.000288028 0.000013231 5 1 -0.000508562 0.000135778 0.000153063 6 1 0.001369874 -0.000689130 -0.000041917 7 1 0.000604863 0.000890483 0.000322724 8 1 -0.000213457 -0.000010698 -0.000236134 9 1 -0.000024429 0.000092955 -0.000028245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552245 RMS 0.000527257 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.480321D+00 2 -0.271574D-02 0.476591D+00 3 0.111967D-03 0.106600D-02 0.440604D+00 4 -0.235520D+00 0.301487D-02 -0.718448D-02 0.538676D+00 5 -0.329244D-02 -0.724407D-01 -0.123951D-01 -0.894100D-02 0.548165D+00 6 -0.189402D-02 -0.165862D-01 -0.453282D-01 0.140382D-01 0.209305D+00 7 -0.106358D+00 0.625093D-01 0.770171D-02 -0.233237D-01 0.330992D-01 8 0.688853D-01 -0.202208D+00 0.103850D-01 0.487195D-02 -0.381023D-02 9 0.144187D-01 0.674380D-02 -0.441755D-01 0.321729D-03 -0.429260D-02 10 -0.609527D-01 -0.316745D-01 -0.586800D-01 -0.154607D-01 -0.196657D-01 11 -0.401087D-01 -0.987959D-01 -0.102893D+00 -0.201511D-02 -0.526694D-03 12 -0.633156D-01 -0.937431D-01 -0.182016D+00 0.943132D-03 0.361944D-03 13 -0.627556D-01 -0.424510D-01 0.656106D-01 -0.196121D-01 -0.137506D-01 14 -0.338990D-01 -0.100228D+00 0.100030D+00 -0.457074D-02 0.420308D-03 15 0.554198D-01 0.997425D-01 -0.178601D+00 0.510939D-02 -0.200573D-02 16 -0.803000D-02 -0.199581D-01 -0.117833D-01 -0.120106D+00 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-0.257390D-03 -0.152508D-03 21 22 23 24 25 21 0.371477D-01 22 -0.114343D-03 0.115512D+00 23 -0.111460D-03 0.117646D+00 0.250291D+00 24 -0.233806D-03 -0.645023D-01 -0.948036D-01 0.455856D-01 25 -0.560123D-05 -0.683589D-02 0.467829D-02 0.171322D-02 0.329217D+00 26 0.293967D-03 -0.204505D-01 0.465518D-02 0.597444D-02 -0.284773D-01 27 0.113232D-02 0.753208D-02 -0.193671D-02 0.232692D-03 -0.977534D-01 26 27 26 0.495310D-01 27 -0.783585D-03 0.350279D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.315038D+00 2 0.113620D-01 0.314596D+00 3 0.688340D-02 0.144110D-01 0.302305D+00 4 0.143904D-01 0.693303D-02 0.552198D-02 0.302507D+00 5 0.175091D-02 -0.703369D-04 -0.210103D-04 0.617040D-04 0.360698D+00 6 0.134073D-02 0.147095D-03 0.631301D-03 0.258968D-03 -0.438845D-03 7 -0.638603D-04 0.155247D-02 0.519792D-04 -0.324581D-04 0.433092D-03 8 0.160223D-03 0.128174D-02 0.270434D-03 0.642248D-03 -0.946924D-04 9 0.184015D-01 0.182006D-01 -0.471461D-02 -0.467697D-02 -0.380322D-02 10 0.809561D-02 -0.163359D-01 0.361823D-02 -0.145268D-02 0.343833D-02 11 0.704072D-02 -0.151245D-01 -0.222965D-02 0.204681D-02 0.101770D-02 12 -0.151280D-01 0.717215D-02 0.195034D-02 -0.219965D-02 -0.313257D-04 13 -0.163985D-01 0.819494D-02 -0.142893D-02 0.348900D-02 0.923073D-03 14 -0.484430D-02 -0.491701D-02 0.384301D-02 0.383416D-02 -0.123787D-02 15 0.946558D-02 -0.462457D-02 0.292719D-02 0.690040D-03 0.416112D-02 16 0.823370D-02 0.445355D-02 -0.194217D-02 0.355453D-03 -0.103638D-01 17 -0.176756D-01 0.228439D-03 -0.963431D-03 -0.100189D-02 0.624635D-02 18 -0.467839D-02 0.902950D-02 0.743502D-03 0.289420D-02 0.770492D-03 19 0.443056D-02 0.831657D-02 0.316033D-03 -0.194937D-02 -0.104103D-03 20 0.290753D-03 -0.173653D-01 -0.102578D-02 -0.930622D-03 -0.666199D-03 21 -0.540281D-03 0.384819D-03 -0.263401D-02 0.304137D-02 -0.747816D-03 22 -0.129628D-02 0.105568D-02 -0.244188D-02 0.348319D-02 0.117411D-03 23 -0.317016D-03 0.102149D-01 -0.571087D-03 -0.463635D-02 -0.809958D-03 24 -0.107302D-02 0.108857D-01 -0.378963D-03 -0.419453D-02 0.552690D-04 25 0.180351D-02 -0.118619D-01 0.468707D-02 0.187245D-03 0.392469D-04 26 0.104751D-02 -0.111910D-01 0.487919D-02 0.629065D-03 0.904474D-03 27 0.453856D-03 -0.336012D-03 0.303010D-02 -0.262234D-02 0.958118D-03 28 0.113209D-02 -0.139044D-02 0.350763D-02 -0.244371D-02 0.931890D-03 29 -0.118277D-01 0.193909D-02 0.112412D-03 0.469091D-02 -0.765757D-03 30 -0.111495D-01 0.884667D-03 0.589938D-03 0.486954D-02 -0.791986D-03 31 0.101854D-01 -0.210828D-03 -0.468170D-02 -0.506375D-03 0.230844D-03 32 0.108636D-01 -0.126525D-02 -0.420417D-02 -0.327743D-03 0.204615D-03 6 7 8 9 10 6 0.360109D+00 7 -0.956807D-04 0.360093D+00 8 0.168426D-03 -0.130818D-03 0.361076D+00 9 0.472688D-02 -0.378023D-02 0.471537D-02 0.118096D+00 10 -0.210698D-02 0.902057D-03 -0.167857D-02 -0.407718D-01 0.556571D-01 11 -0.997666D-03 -0.107105D-04 -0.918928D-03 -0.358865D-01 0.226283D-02 12 -0.924396D-03 0.107118D-02 -0.968330D-03 -0.360554D-01 -0.224939D-01 13 -0.165433D-02 0.337285D-02 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-0.139879D-02 0.876549D-03 -0.331780D-01 -0.336261D-01 0.666354D-01 21 -0.766515D-03 0.566771D-04 0.167788D-02 -0.107225D-02 -0.605823D-03 22 -0.842671D-03 0.166820D-03 0.162982D-02 -0.110103D-02 -0.544632D-03 23 0.102984D-02 -0.905642D-04 0.334171D-03 0.406984D-03 -0.763441D-03 24 0.953684D-03 0.195782D-04 0.286110D-03 0.378210D-03 -0.702251D-03 25 -0.219985D-02 -0.128806D-03 -0.172587D-02 0.731702D-03 0.100340D-02 26 -0.227601D-02 -0.186637D-04 -0.177393D-02 0.702928D-03 0.106459D-02 27 -0.113334D-02 -0.657804D-03 0.629257D-03 -0.691192D-03 -0.382742D-04 28 -0.118267D-02 -0.588598D-03 0.800430D-03 -0.914644D-03 0.256926D-03 29 0.771197D-03 0.102204D-02 0.221170D-02 -0.210047D-02 -0.219630D-03 30 0.721868D-03 0.109125D-02 0.238288D-02 -0.232393D-02 0.755703D-04 31 0.434210D-03 -0.748572D-03 -0.104177D-02 0.109483D-02 -0.171857D-03 32 0.384881D-03 -0.679367D-03 -0.870592D-03 0.871374D-03 0.123343D-03 21 22 23 24 25 21 0.941495D-02 22 0.773554D-02 0.100389D-01 23 -0.240380D-02 -0.436659D-02 0.109182D-01 24 -0.408321D-02 -0.206321D-02 0.895542D-02 0.109754D-01 25 -0.306643D-02 -0.488631D-02 -0.523689D-02 -0.705677D-02 0.101890D-01 26 -0.474584D-02 -0.258292D-02 -0.719968D-02 -0.503676D-02 0.836909D-02 27 -0.291537D-02 -0.289774D-02 0.997790D-03 0.101542D-02 0.856430D-03 28 -0.294515D-02 -0.316696D-02 0.619607D-03 0.397800D-03 0.104353D-02 29 0.897158D-03 0.106883D-02 -0.212355D-03 -0.406855D-04 -0.920518D-03 30 0.867377D-03 0.799610D-03 -0.590538D-03 -0.658305D-03 -0.733419D-03 31 0.106553D-02 0.652524D-03 0.458362D-03 0.453538D-04 -0.201110D-03 32 0.103575D-02 0.383306D-03 0.801788D-04 -0.572266D-03 -0.140110D-04 26 27 28 29 30 26 0.105320D-01 27 0.874059D-03 0.931095D-02 28 0.821722D-03 0.775827D-02 0.997779D-02 29 -0.748849D-03 -0.314219D-02 -0.482996D-02 0.100918D-01 30 -0.801186D-03 -0.469486D-02 -0.261045D-02 0.840406D-02 0.104885D-01 31 -0.614118D-03 -0.248138D-02 -0.432703D-02 -0.531634D-02 -0.716200D-02 32 -0.666455D-03 -0.403405D-02 -0.210751D-02 -0.700412D-02 -0.507758D-02 31 32 31 0.108113D-01 32 0.896567D-02 0.108922D-01 Leave Link 716 at Tue Mar 17 17:55:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001733961 RMS 0.000449978 Search for a local minimum. Step number 7 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01242505 RMS(Int)= 0.00012931 Iteration 2 RMS(Cart)= 0.00012687 RMS(Int)= 0.00001649 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81773 0.00042 0.00003 0.00000 0.00003 2.81776 R2 2.81780 0.00000 0.00004 0.00000 0.00004 2.81784 R3 2.10713 0.00004 0.00002 0.00000 0.00002 2.10715 R4 2.10680 0.00022 -0.00004 0.00000 -0.00004 2.10676 R5 2.06448 0.00012 0.00016 0.00000 0.00016 2.06464 R6 2.06446 -0.00050 -0.00018 0.00000 -0.00018 2.06429 R7 2.06505 -0.00003 -0.00007 0.00000 -0.00007 2.06498 R8 2.06356 0.00002 0.00000 0.00000 0.00000 2.06355 A1 2.02493 0.00009 -0.00070 0.00000 -0.00070 2.02423 A2 1.90593 -0.00038 -0.00123 0.00000 -0.00123 1.90470 A3 1.90961 0.00039 0.00132 0.00000 0.00132 1.91093 A4 1.91001 0.00036 0.00133 0.00000 0.00133 1.91134 A5 1.90520 -0.00046 -0.00110 0.00000 -0.00110 1.90410 A6 1.79400 -0.00002 0.00054 0.00000 0.00054 1.79454 A7 2.09560 0.00139 0.00244 0.00000 0.00243 2.09804 A8 2.09892 0.00035 0.00143 0.00000 0.00142 2.10034 A9 2.08426 -0.00173 -0.00428 0.00000 -0.00429 2.07998 A10 2.10872 0.00009 -0.00074 0.00000 -0.00079 2.10793 A11 2.10307 0.00005 0.00023 0.00000 0.00018 2.10325 A12 2.06892 -0.00015 -0.00030 0.00000 -0.00036 2.06857 D1 0.44436 -0.00005 0.01938 0.00000 0.01938 0.46374 D2 -2.79849 -0.00011 0.01427 0.00000 0.01427 -2.78422 D3 2.61208 0.00019 0.01962 0.00000 0.01962 2.63170 D4 -0.63077 0.00014 0.01451 0.00000 0.01451 -0.61626 D5 -1.71995 0.00017 0.02030 0.00000 0.02030 -1.69965 D6 1.32039 0.00012 0.01519 0.00000 0.01519 1.33558 D7 0.42045 0.00005 0.02826 0.00000 0.02826 0.44870 D8 -2.79772 -0.00013 0.01447 0.00000 0.01447 -2.78324 D9 -1.74517 0.00019 0.02935 0.00000 0.02934 -1.71582 D10 1.31985 0.00001 0.01556 0.00000 0.01556 1.33542 D11 2.58704 0.00027 0.02859 0.00000 0.02859 2.61563 D12 -0.63113 0.00008 0.01481 0.00000 0.01481 -0.61632 Item Value Threshold Converged? Maximum Force 0.001734 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.041895 0.001800 NO RMS Displacement 0.012420 0.001200 NO Predicted change in Energy=-3.320494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 17:55:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007882 -0.009240 0.001786 2 6 0 1.483083 0.004440 0.015833 3 6 0 -0.673387 1.325151 0.002661 4 1 0 -0.359666 -0.600282 -0.875862 5 1 0 -0.382534 -0.604251 0.866939 6 1 0 2.021010 0.851654 0.447748 7 1 0 2.046071 -0.871888 -0.313372 8 1 0 -0.162157 2.205190 -0.395156 9 1 0 -1.712278 1.426270 0.323456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491094 0.000000 3 C 1.491139 2.528796 0.000000 4 H 1.115055 2.134603 2.139513 0.000000 5 H 1.114850 2.139021 2.134048 1.742955 0.000000 6 H 2.248650 1.092560 2.771656 3.086694 2.841198 7 H 2.249935 1.092374 3.510314 2.485505 2.713464 8 H 2.255008 2.778314 1.092741 2.853202 3.087783 9 H 2.251472 3.510921 1.091984 2.715665 2.487289 6 7 8 9 6 H 0.000000 7 H 1.884284 0.000000 8 H 2.703473 3.788320 0.000000 9 H 3.779295 4.451097 1.877763 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.5824965 9.4346239 8.0441236 Leave Link 202 at Tue Mar 17 17:55:03 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 69.0793261636 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 Tue Mar 17 17:55:04 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 Tue Mar 17 17:55:06 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 17:55:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9822 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= -117.832727517276 Leave Link 401 at Tue Mar 17 17:55:10 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= -117.803314534416 DIIS: error= 6.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803314534416 IErMin= 1 ErrMin= 6.98D-04 ErrMax= 6.98D-04 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 1.82D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=4.92D-03 OVMax= 5.89D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803430855304 Delta-E= -0.000116320888 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803430855304 IErMin= 2 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 5.61D-06 BMatP= 1.82D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.86D-05 MaxDP=7.31D-04 DE=-1.16D-04 OVMax= 2.06D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803437478711 Delta-E= -0.000006623407 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803437478711 IErMin= 3 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 5.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-01-0.302D+00 0.129D+01 Coeff: 0.138D-01-0.302D+00 0.129D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.05D-04 DE=-6.62D-06 OVMax= 5.89D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803437858316 Delta-E= -0.000000379605 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803437858316 IErMin= 4 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 6.68D-08 BMatP= 3.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.957D-02-0.153D+00 0.495D+00 0.648D+00 Coeff: 0.957D-02-0.153D+00 0.495D+00 0.648D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=3.98D-05 DE=-3.80D-07 OVMax= 5.37D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803450312107 Delta-E= -0.000012453791 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803450312107 IErMin= 1 ErrMin= 5.02D-06 ErrMax= 5.02D-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= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=3.98D-05 DE=-1.25D-05 OVMax= 5.09D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803450317151 Delta-E= -0.000000005044 Rises=F Damp=F DIIS: error= 6.35D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803450317151 IErMin= 1 ErrMin= 5.02D-06 ErrMax= 6.35D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D+00 0.616D+00 Coeff: 0.384D+00 0.616D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.24D-07 MaxDP=1.52D-05 DE=-5.04D-09 OVMax= 1.68D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803450319571 Delta-E= -0.000000002420 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803450319571 IErMin= 3 ErrMin= 2.28D-06 ErrMax= 2.28D-06 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-01 0.251D+00 0.784D+00 Coeff: -0.349D-01 0.251D+00 0.784D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=4.45D-06 DE=-2.42D-09 OVMax= 4.71D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803450319941 Delta-E= -0.000000000370 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803450319941 IErMin= 4 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 8.94D-12 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.491D-01 0.171D+00 0.791D+00 Coeff: -0.111D-01 0.491D-01 0.171D+00 0.791D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=5.40D-07 DE=-3.70D-10 OVMax= 8.48D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803450319944 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 7.57D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803450319944 IErMin= 5 ErrMin= 7.57D-08 ErrMax= 7.57D-08 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 8.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.219D-01-0.610D-01 0.327D+00 0.755D+00 Coeff: 0.130D-02-0.219D-01-0.610D-01 0.327D+00 0.755D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=2.86D-07 DE=-2.90D-12 OVMax= 4.17D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803450319945 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803450319945 IErMin= 6 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 2.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-02-0.113D-01-0.351D-01 0.260D-02 0.196D+00 0.846D+00 Coeff: 0.152D-02-0.113D-01-0.351D-01 0.260D-02 0.196D+00 0.846D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.47D-09 MaxDP=9.45D-08 DE=-7.39D-13 OVMax= 1.63D-07 SCF Done: E(UB+HF-LYP) = -117.803450320 A.U. after 10 cycles Convg = 0.4474D-08 -V/T = 2.0085 S**2 = 0.9818 KE= 1.168078763452D+02 PE=-4.102925183322D+02 EE= 1.066018655035D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9818, after 0.0520 Leave Link 502 at Tue Mar 17 17:55:26 2009, MaxMem= 157286400 cpu: 14.8 (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 Tue Mar 17 17:55:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 17:55:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 17:55:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 17:56:35 2009, MaxMem= 157286400 cpu: 60.5 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 17:57:30 2009, MaxMem= 157286400 cpu: 53.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 17:57:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 17:57:34 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 Tue Mar 17 17:58:27 2009, MaxMem= 157286400 cpu: 50.9 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.33358477D-02-1.36773332D-01 2.11294419D-03 Polarizability= 3.87227439D+01-3.26203315D+00 3.54123743D+01 -1.40472414D+00 1.01246665D+00 2.35865504D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273974 -0.000257440 -0.000367868 2 6 -0.001141439 0.000124553 -0.000182933 3 6 0.000193848 -0.000092394 0.000382557 4 1 0.000268763 -0.000173532 0.000009146 5 1 -0.000369160 0.000115852 0.000134363 6 1 0.001036082 -0.000522795 -0.000033727 7 1 0.000462197 0.000682577 0.000216770 8 1 -0.000152462 0.000019665 -0.000183680 9 1 -0.000023855 0.000103513 0.000025373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141439 RMS 0.000396041 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.479735D+00 2 -0.264386D-02 0.476293D+00 3 -0.263334D-03 0.950260D-03 0.442102D+00 4 -0.235578D+00 0.270797D-02 -0.758953D-02 0.539498D+00 5 -0.326982D-02 -0.719334D-01 -0.127391D-01 -0.965826D-02 0.539787D+00 6 -0.200459D-02 -0.169743D-01 -0.458037D-01 0.148726D-01 0.215803D+00 7 -0.105757D+00 0.628079D-01 0.808820D-02 -0.232382D-01 0.330116D-01 8 0.687419D-01 -0.202306D+00 0.106955D-01 0.496639D-02 -0.374438D-02 9 0.148290D-01 0.704876D-02 -0.447820D-01 0.332719D-03 -0.434790D-02 10 -0.606251D-01 -0.313155D-01 -0.582390D-01 -0.154256D-01 -0.197065D-01 11 -0.400025D-01 -0.987509D-01 -0.102853D+00 -0.198577D-02 -0.547498D-03 12 -0.631465D-01 -0.935074D-01 -0.182518D+00 0.995115D-03 0.258293D-03 13 -0.631001D-01 -0.428319D-01 0.658797D-01 -0.196666D-01 -0.136348D-01 14 -0.339648D-01 -0.100281D+00 0.997155D-01 -0.459897D-02 0.420613D-03 15 0.554305D-01 0.996505D-01 -0.178523D+00 0.519098D-02 -0.204954D-02 16 -0.792101D-02 -0.197075D-01 -0.122088D-01 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-0.207870D-03 -0.264604D-03 -0.169118D-03 21 22 23 24 25 21 0.398644D-01 22 -0.115671D-03 0.112898D+00 23 -0.117035D-03 0.114824D+00 0.247733D+00 24 -0.223322D-03 -0.673044D-01 -0.999408D-01 0.510197D-01 25 0.704365D-05 -0.666881D-02 0.465002D-02 0.168168D-02 0.326689D+00 26 0.310117D-03 -0.202612D-01 0.468672D-02 0.617462D-02 -0.293400D-01 27 0.113540D-02 0.802577D-02 -0.202637D-02 0.475708D-04 -0.101205D+00 26 27 26 0.494630D-01 27 -0.701702D-03 0.376009D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.314864D+00 2 0.114132D-01 0.314495D+00 3 0.678632D-02 0.145315D-01 0.302285D+00 4 0.145119D-01 0.681149D-02 0.546764D-02 0.302563D+00 5 0.173835D-02 -0.105275D-03 -0.195309D-04 0.643766D-04 0.360544D+00 6 0.130665D-02 0.171680D-03 0.637139D-03 0.248416D-03 -0.361212D-03 7 -0.104142D-03 0.158833D-02 0.562218D-04 -0.312005D-04 0.418536D-03 8 0.180209D-03 0.126484D-02 0.257859D-03 0.649206D-03 -0.876998D-04 9 0.180500D-01 0.178880D-01 -0.480123D-02 -0.477370D-02 -0.374764D-02 10 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-0.435044D-02 0.109751D-01 24 -0.407442D-02 -0.207784D-02 0.898307D-02 0.109797D-01 25 -0.305978D-02 -0.491243D-02 -0.520028D-02 -0.705293D-02 0.102304D-01 26 -0.477578D-02 -0.263982D-02 -0.719231D-02 -0.505635D-02 0.837774D-02 27 -0.292598D-02 -0.290434D-02 0.100260D-02 0.102424D-02 0.865778D-03 28 -0.294145D-02 -0.316357D-02 0.612306D-03 0.390192D-03 0.104538D-02 29 0.898375D-03 0.106647D-02 -0.190892D-03 -0.227954D-04 -0.938139D-03 30 0.882898D-03 0.807248D-03 -0.581189D-03 -0.656839D-03 -0.758540D-03 31 0.105035D-02 0.634930D-03 0.487623D-03 0.722035D-04 -0.182518D-03 32 0.103487D-02 0.375707D-03 0.973261D-04 -0.561840D-03 -0.291877D-05 26 27 28 29 30 26 0.105137D-01 27 0.887410D-03 0.939995D-02 28 0.823263D-03 0.777200D-02 0.998553D-02 29 -0.770043D-03 -0.310879D-02 -0.487185D-02 0.101583D-01 30 -0.834190D-03 -0.473674D-02 -0.265832D-02 0.839526D-02 0.104737D-01 31 -0.597938D-03 -0.241221D-02 -0.432399D-02 -0.525450D-02 -0.716629D-02 32 -0.662085D-03 -0.404016D-02 -0.211046D-02 -0.701756D-02 -0.508786D-02 31 32 31 0.109029D-01 32 0.899111D-02 0.109208D-01 Leave Link 716 at Tue Mar 17 17:58:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001313126 RMS 0.000339410 Search for a local minimum. Step number 8 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01241396 RMS(Int)= 0.00012916 Iteration 2 RMS(Cart)= 0.00012663 RMS(Int)= 0.00001651 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81776 0.00036 0.00003 0.00000 0.00003 2.81779 R2 2.81784 0.00002 0.00004 0.00000 0.00004 2.81788 R3 2.10715 0.00000 0.00002 0.00000 0.00002 2.10717 R4 2.10676 0.00017 -0.00004 0.00000 -0.00004 2.10672 R5 2.06464 0.00009 0.00016 0.00000 0.00016 2.06480 R6 2.06429 -0.00038 -0.00018 0.00000 -0.00018 2.06411 R7 2.06498 0.00001 -0.00007 0.00000 -0.00007 2.06491 R8 2.06355 0.00004 0.00000 0.00000 0.00000 2.06355 A1 2.02423 -0.00004 -0.00070 0.00000 -0.00070 2.02353 A2 1.90470 -0.00024 -0.00123 0.00000 -0.00123 1.90347 A3 1.91093 0.00031 0.00132 0.00000 0.00132 1.91225 A4 1.91134 0.00028 0.00133 0.00000 0.00133 1.91266 A5 1.90410 -0.00030 -0.00110 0.00000 -0.00110 1.90301 A6 1.79454 0.00000 0.00054 0.00000 0.00055 1.79509 A7 2.09804 0.00105 0.00243 0.00000 0.00243 2.10046 A8 2.10034 0.00027 0.00142 0.00000 0.00141 2.10175 A9 2.07998 -0.00131 -0.00429 0.00000 -0.00429 2.07569 A10 2.10793 0.00006 -0.00079 0.00000 -0.00084 2.10709 A11 2.10325 0.00007 0.00018 0.00000 0.00013 2.10337 A12 2.06857 -0.00013 -0.00036 0.00000 -0.00041 2.06815 D1 0.46374 -0.00003 0.01938 0.00000 0.01938 0.48312 D2 -2.78422 -0.00004 0.01427 0.00000 0.01427 -2.76995 D3 2.63170 0.00012 0.01962 0.00000 0.01962 2.65132 D4 -0.61626 0.00010 0.01451 0.00000 0.01451 -0.60175 D5 -1.69965 0.00015 0.02030 0.00000 0.02030 -1.67934 D6 1.33558 0.00013 0.01519 0.00000 0.01519 1.35077 D7 0.44870 0.00004 0.02826 0.00000 0.02825 0.47696 D8 -2.78324 -0.00007 0.01447 0.00000 0.01448 -2.76877 D9 -1.71582 0.00016 0.02934 0.00000 0.02934 -1.68648 D10 1.33542 0.00006 0.01556 0.00000 0.01556 1.35098 D11 2.61563 0.00018 0.02859 0.00000 0.02859 2.64422 D12 -0.61632 0.00007 0.01481 0.00000 0.01481 -0.60151 Item Value Threshold Converged? Maximum Force 0.001313 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.041496 0.001800 NO RMS Displacement 0.012408 0.001200 NO Predicted change in Energy=-2.655474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 17:58:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008010 -0.008721 0.002011 2 6 0 1.482952 0.005107 0.017618 3 6 0 -0.672735 1.326081 0.003434 4 1 0 -0.357519 -0.599446 -0.876769 5 1 0 -0.384882 -0.603493 0.866336 6 1 0 2.022595 0.842442 0.466534 7 1 0 2.047737 -0.865170 -0.324016 8 1 0 -0.170214 2.200501 -0.417114 9 1 0 -1.707664 1.429744 0.335999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491108 0.000000 3 C 1.491160 2.528272 0.000000 4 H 1.115064 2.133716 2.140508 0.000000 5 H 1.114828 2.139981 2.133240 1.743324 0.000000 6 H 2.250248 1.092644 2.777259 3.090056 2.836637 7 H 2.250754 1.092281 3.508528 2.482216 2.720854 8 H 2.254471 2.782392 1.092703 2.843602 3.091231 9 H 2.251567 3.508701 1.091982 2.722372 2.482954 6 7 8 9 6 H 0.000000 7 H 1.881898 0.000000 8 H 2.726457 3.785012 0.000000 9 H 3.778464 4.450313 1.877498 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.5525593 9.4268742 8.0502766 Leave Link 202 at Tue Mar 17 17:58:31 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 69.0754427092 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 Tue Mar 17 17:58:33 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 Tue Mar 17 17:58:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 17:58:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9819 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= -117.832678347947 Leave Link 401 at Tue Mar 17 17:58:39 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= -117.803341449889 DIIS: error= 6.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803341449889 IErMin= 1 ErrMin= 6.91D-04 ErrMax= 6.91D-04 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 1.82D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=4.86D-03 OVMax= 5.87D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803457533034 Delta-E= -0.000116083145 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803457533034 IErMin= 2 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 5.61D-06 BMatP= 1.82D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.85D-05 MaxDP=7.20D-04 DE=-1.16D-04 OVMax= 2.06D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803464155703 Delta-E= -0.000006622669 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803464155703 IErMin= 3 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 5.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-01-0.296D+00 0.128D+01 Coeff: 0.131D-01-0.296D+00 0.128D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.00D-04 DE=-6.62D-06 OVMax= 5.91D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803464533985 Delta-E= -0.000000378282 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803464533985 IErMin= 4 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 7.66D-08 BMatP= 3.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.984D-02-0.159D+00 0.515D+00 0.634D+00 Coeff: 0.984D-02-0.159D+00 0.515D+00 0.634D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=4.29D-05 DE=-3.78D-07 OVMax= 5.79D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803476756711 Delta-E= -0.000012222726 Rises=F Damp=F DIIS: error= 5.18D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803476756711 IErMin= 1 ErrMin= 5.18D-06 ErrMax= 5.18D-06 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 2.07D-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=2.49D-06 MaxDP=4.29D-05 DE=-1.22D-05 OVMax= 5.30D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803476761903 Delta-E= -0.000000005192 Rises=F Damp=F DIIS: error= 6.13D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803476761903 IErMin= 1 ErrMin= 5.18D-06 ErrMax= 6.13D-06 EMaxC= 1.00D-01 BMatC= 9.89D-09 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D+00 0.621D+00 Coeff: 0.379D+00 0.621D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.22D-07 MaxDP=1.49D-05 DE=-5.19D-09 OVMax= 1.67D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803476764219 Delta-E= -0.000000002316 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803476764219 IErMin= 3 ErrMin= 2.27D-06 ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 9.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-01 0.258D+00 0.777D+00 Coeff: -0.348D-01 0.258D+00 0.777D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=4.49D-06 DE=-2.32D-09 OVMax= 4.78D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803476764597 Delta-E= -0.000000000378 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803476764597 IErMin= 4 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 9.57D-12 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.549D-01 0.183D+00 0.774D+00 Coeff: -0.117D-01 0.549D-01 0.183D+00 0.774D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=4.84D-07 DE=-3.78D-10 OVMax= 7.59D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803476764600 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.76D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803476764600 IErMin= 5 ErrMin= 6.76D-08 ErrMax= 6.76D-08 EMaxC= 1.00D-01 BMatC= 2.60D-12 BMatP= 9.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02-0.200D-01-0.538D-01 0.300D+00 0.772D+00 Coeff: 0.102D-02-0.200D-01-0.538D-01 0.300D+00 0.772D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=2.69D-07 DE=-2.87D-12 OVMax= 4.29D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803476764601 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803476764601 IErMin= 6 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 1.90D-13 BMatP= 2.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.123D-01-0.370D-01 0.551D-02 0.229D+00 0.813D+00 Coeff: 0.158D-02-0.123D-01-0.370D-01 0.551D-02 0.229D+00 0.813D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.71D-09 MaxDP=9.86D-08 DE=-9.09D-13 OVMax= 1.67D-07 SCF Done: E(UB+HF-LYP) = -117.803476765 A.U. after 10 cycles Convg = 0.4709D-08 -V/T = 2.0085 S**2 = 0.9815 KE= 1.168078357314D+02 PE=-4.102844206783D+02 EE= 1.065976654730D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9815, after 0.0519 Leave Link 502 at Tue Mar 17 17:58:55 2009, MaxMem= 157286400 cpu: 14.3 (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 Tue Mar 17 17:58:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 17:58:59 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 Tue Mar 17 17:59:00 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 Tue Mar 17 18:00:00 2009, MaxMem= 157286400 cpu: 57.6 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.98D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:00:55 2009, MaxMem= 157286400 cpu: 53.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 18:00:57 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 Tue Mar 17 18:00:59 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 Tue Mar 17 18:01:54 2009, MaxMem= 157286400 cpu: 53.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.42091760D-02-1.37631591D-01 2.43189586D-05 Polarizability= 3.87263064D+01-3.32631286D+00 3.53334922D+01 -1.45226648D+00 1.03108509D+00 2.37374842D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000317673 -0.000378286 -0.000252536 2 6 -0.000729702 0.000134925 -0.000037026 3 6 0.000151254 -0.000100111 0.000133849 4 1 0.000203487 -0.000053848 0.000006344 5 1 -0.000225188 0.000095155 0.000118469 6 1 0.000703982 -0.000352061 -0.000024122 7 1 0.000320953 0.000478562 0.000101477 8 1 -0.000084031 0.000057811 -0.000127606 9 1 -0.000023082 0.000117854 0.000081151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729702 RMS 0.000274802 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.479135D+00 2 -0.257463D-02 0.475991D+00 3 -0.638383D-03 0.848628D-03 0.443647D+00 4 -0.235638D+00 0.239288D-02 -0.799269D-02 0.540306D+00 5 -0.323704D-02 -0.713988D-01 -0.130705D-01 -0.104100D-01 0.531196D+00 6 -0.210973D-02 -0.173291D-01 -0.462962D-01 0.157000D-01 0.221971D+00 7 -0.105126D+00 0.631335D-01 0.845159D-02 -0.231444D-01 0.329099D-01 8 0.685852D-01 -0.202409D+00 0.109901D-01 0.506625D-02 -0.367816D-02 9 0.151935D-01 0.732935D-02 -0.454148D-01 0.346445D-03 -0.438557D-02 10 -0.602997D-01 -0.309645D-01 -0.577938D-01 -0.153951D-01 -0.197385D-01 11 -0.398875D-01 -0.987160D-01 -0.102805D+00 -0.195770D-02 -0.567167D-03 12 -0.629616D-01 -0.932773D-01 -0.183027D+00 0.104139D-02 0.154807D-03 13 -0.634496D-01 -0.432133D-01 0.661516D-01 -0.197200D-01 -0.135206D-01 14 -0.340418D-01 -0.100332D+00 0.993903D-01 -0.462587D-02 0.422519D-03 15 0.554545D-01 0.995401D-01 -0.178450D+00 0.526650D-02 -0.209078D-02 16 -0.781287D-02 -0.194510D-01 -0.126247D-01 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0.677295D-04 25 0.573455D-03 -0.311801D+00 0.271387D-01 0.100661D+00 -0.445371D-03 26 -0.135680D-02 0.242422D-01 -0.534902D-01 0.201575D-02 -0.292503D-03 27 0.425267D-03 0.990125D-01 0.330924D-03 -0.420523D-01 -0.702655D-03 11 12 13 14 15 11 0.115004D+00 12 0.108331D+00 0.204926D+00 13 0.326418D-02 -0.709111D-02 0.756447D-01 14 0.727772D-02 -0.115691D-01 0.428017D-01 0.117437D+00 15 0.121467D-01 -0.251035D-01 -0.681002D-01 -0.107905D+00 0.199873D+00 16 -0.648463D-03 0.419255D-03 -0.120193D-02 -0.465537D-03 0.613896D-04 17 0.607098D-03 0.104820D-02 0.265487D-03 -0.147234D-04 0.125020D-03 18 -0.417763D-03 0.406539D-04 -0.396252D-03 -0.238296D-03 -0.124644D-02 19 -0.572368D-04 -0.361178D-03 -0.428104D-03 -0.317758D-03 0.529087D-03 20 0.438303D-03 0.541986D-04 0.371091D-03 -0.422020D-03 0.604394D-04 21 0.108125D-02 0.750435D-03 -0.529663D-03 0.525932D-03 0.216889D-03 22 0.786361D-03 -0.561514D-04 -0.454609D-03 0.273213D-02 -0.700448D-03 23 -0.107955D-02 -0.972124D-04 0.177179D-02 -0.413342D-02 -0.915206D-03 24 0.430526D-03 -0.127027D-02 0.306665D-03 0.314964D-03 0.204936D-05 25 0.364439D-03 0.186221D-03 0.533515D-03 -0.108961D-03 -0.217971D-03 26 -0.415272D-03 -0.517117D-03 -0.466190D-03 0.130458D-02 0.302835D-03 27 0.202065D-03 0.204756D-03 -0.735608D-03 -0.962571D-03 0.736502D-03 16 17 18 19 20 16 0.123951D+00 17 0.116724D+00 0.224221D+00 18 0.650715D-01 0.115804D+00 0.639191D-01 19 0.861604D-02 -0.120890D-01 -0.499894D-02 0.131172D+00 20 0.122455D-01 -0.994951D-02 -0.412661D-02 -0.128798D+00 0.239421D+00 21 0.615958D-02 -0.688301D-02 -0.466399D-03 -0.479965D-01 0.954356D-01 22 -0.152860D-03 -0.338853D-03 -0.236445D-03 0.917159D-04 -0.763115D-04 23 0.794405D-03 0.824777D-04 0.406909D-03 0.119896D-03 0.271762D-03 24 -0.466092D-03 0.206187D-04 -0.117308D-03 -0.135640D-03 -0.178539D-03 25 0.212007D-03 -0.127816D-04 0.105241D-03 -0.581217D-03 -0.923706D-04 26 0.178637D-03 0.137662D-03 0.211884D-03 0.160666D-02 0.187881D-03 27 0.650117D-04 0.170533D-03 -0.201038D-03 -0.271389D-03 -0.186350D-03 21 22 23 24 25 21 0.426628D-01 22 -0.115832D-03 0.110161D+00 23 -0.122128D-03 0.111855D+00 0.245049D+00 24 -0.212468D-03 -0.698929D-01 -0.104905D+00 0.567071D-01 25 0.206198D-04 -0.649301D-02 0.461882D-02 0.164536D-02 0.324081D+00 26 0.326251D-03 -0.200631D-01 0.471777D-02 0.637016D-02 -0.302151D-01 27 0.113774D-02 0.851342D-02 -0.211565D-02 -0.144873D-03 -0.104578D+00 26 27 26 0.493918D-01 27 -0.587799D-03 0.402616D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.314692D+00 2 0.114665D-01 0.314396D+00 3 0.669540D-02 0.146400D-01 0.302269D+00 4 0.146282D-01 0.669813D-02 0.541195D-02 0.302616D+00 5 0.172638D-02 -0.141474D-03 -0.187634D-04 0.676796D-04 0.360386D+00 6 0.127269D-02 0.196655D-03 0.643029D-03 0.237732D-03 -0.283182D-03 7 -0.144820D-03 0.162742D-02 0.613088D-04 -0.306350D-04 0.402318D-03 8 0.200271D-03 0.124792D-02 0.245063D-03 0.656367D-03 -0.810149D-04 9 0.176809D-01 0.175589D-01 -0.488924D-02 -0.486970D-02 -0.369741D-02 10 0.840206D-02 -0.161961D-01 0.376732D-02 -0.134710D-02 0.349004D-02 11 0.717981D-02 -0.148911D-01 -0.221407D-02 0.201469D-02 0.907661D-03 12 -0.149017D-01 0.724748D-02 0.191755D-02 -0.219312D-02 -0.112205D-03 13 -0.162009D-01 0.848193D-02 -0.133234D-02 0.365600D-02 0.910291D-03 14 -0.487947D-02 -0.490647D-02 0.379114D-02 0.378256D-02 -0.120636D-02 15 0.908078D-02 -0.461343D-02 0.302199D-02 0.584572D-03 0.410930D-02 16 0.846809D-02 0.441938D-02 -0.204702D-02 0.463606D-03 -0.103981D-01 17 -0.175106D-01 0.263150D-03 -0.946696D-03 -0.999540D-03 0.634158D-02 18 -0.465321D-02 0.881891D-02 0.609119D-03 0.302212D-02 0.694896D-03 19 0.441844D-02 0.856718D-02 0.443078D-03 -0.206696D-02 -0.705754D-04 20 0.298794D-03 -0.173668D-01 -0.100738D-02 -0.929493D-03 -0.623441D-03 21 -0.630187D-03 0.492050D-03 -0.266544D-02 0.311862D-02 -0.821079D-03 22 -0.134466D-02 0.123453D-02 -0.242846D-02 0.356602D-02 0.138077D-03 23 -0.450046D-03 0.100213D-01 -0.653897D-03 -0.457735D-02 -0.866569D-03 24 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0.751405D-01 20 -0.136222D-02 0.845901D-03 -0.332225D-01 -0.337457D-01 0.666349D-01 21 -0.783387D-03 0.922418D-04 0.187652D-02 -0.120488D-02 -0.668152D-03 22 -0.872410D-03 0.180848D-03 0.182595D-02 -0.123771D-02 -0.606920D-03 23 0.985946D-03 -0.436343D-04 0.191283D-03 0.500554D-03 -0.723380D-03 24 0.896923D-03 0.449722D-04 0.140717D-03 0.467719D-03 -0.662147D-03 25 -0.219221D-02 -0.127062D-03 -0.175913D-02 0.749176D-03 0.101956D-02 26 -0.228124D-02 -0.384558D-04 -0.180970D-02 0.716341D-03 0.108079D-02 27 -0.123336D-02 -0.682508D-03 0.543551D-03 -0.749998D-03 0.556357D-04 28 -0.126577D-02 -0.621300D-03 0.873160D-03 -0.900599D-03 0.220974D-03 29 0.769293D-03 0.102613D-02 0.216316D-02 -0.215498D-02 -0.169711D-03 30 0.736891D-03 0.108734D-02 0.249277D-02 -0.230558D-02 -0.437234D-05 31 0.492862D-03 -0.719610D-03 -0.110158D-02 0.100319D-02 -0.759131D-04 32 0.460460D-03 -0.658402D-03 -0.771968D-03 0.852589D-03 0.894257D-04 21 22 23 24 25 21 0.954055D-02 22 0.778563D-02 0.100274D-01 23 -0.231204D-02 -0.433478D-02 0.110333D-01 24 -0.406696D-02 -0.209306D-02 0.901054D-02 0.109844D-01 25 -0.305229D-02 -0.493994D-02 -0.516231D-02 -0.704996D-02 0.102739D-01 26 -0.480721D-02 -0.269821D-02 -0.718506D-02 -0.507606D-02 0.838626D-02 27 -0.293632D-02 -0.291072D-02 0.100665D-02 0.103225D-02 0.876733D-03 28 -0.293677D-02 -0.315933D-02 0.605543D-03 0.382986D-03 0.104659D-02 29 0.900011D-03 0.106291D-02 -0.169014D-03 -0.611336D-05 -0.954200D-03 30 0.899564D-03 0.814305D-03 -0.570118D-03 -0.655376D-03 -0.784343D-03 31 0.103464D-02 0.618184D-03 0.514852D-03 0.983990D-04 -0.162693D-03 32 0.103419D-02 0.369578D-03 0.113749D-03 -0.550864D-03 0.716452D-05 26 27 28 29 30 26 0.104953D-01 27 0.902336D-03 0.949363D-02 28 0.824034D-03 0.778387D-02 0.999488D-02 29 -0.791299D-03 -0.307094D-02 -0.491612D-02 0.102301D-01 30 -0.869602D-03 -0.478070D-02 -0.270512D-02 0.838496D-02 0.104605D-01 31 -0.579146D-03 -0.233964D-02 -0.432353D-02 -0.518812D-02 -0.717200D-02 32 -0.657448D-03 -0.404940D-02 -0.211252D-02 -0.703330D-02 -0.509642D-02 31 32 31 0.109986D-01 32 0.901467D-02 0.109515D-01 Leave Link 716 at Tue Mar 17 18:01:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000892518 RMS 0.000234578 Search for a local minimum. Step number 9 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quintic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01240258 RMS(Int)= 0.00012900 Iteration 2 RMS(Cart)= 0.00012638 RMS(Int)= 0.00001652 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81779 0.00030 0.00003 0.00000 0.00003 2.81781 R2 2.81788 0.00005 0.00004 0.00000 0.00004 2.81792 R3 2.10717 -0.00004 0.00002 0.00000 0.00002 2.10718 R4 2.10672 0.00012 -0.00004 0.00000 -0.00004 2.10668 R5 2.06480 0.00007 0.00016 0.00000 0.00016 2.06496 R6 2.06411 -0.00025 -0.00018 0.00000 -0.00018 2.06394 R7 2.06491 0.00006 -0.00007 0.00000 -0.00007 2.06484 R8 2.06355 0.00006 0.00000 0.00000 0.00000 2.06354 A1 2.02353 -0.00018 -0.00070 0.00000 -0.00070 2.02282 A2 1.90347 -0.00010 -0.00123 0.00000 -0.00123 1.90224 A3 1.91225 0.00022 0.00132 0.00000 0.00132 1.91356 A4 1.91266 0.00019 0.00133 0.00000 0.00132 1.91399 A5 1.90301 -0.00013 -0.00110 0.00000 -0.00110 1.90191 A6 1.79509 0.00001 0.00055 0.00000 0.00055 1.79563 A7 2.10046 0.00070 0.00243 0.00000 0.00242 2.10288 A8 2.10175 0.00020 0.00141 0.00000 0.00141 2.10316 A9 2.07569 -0.00089 -0.00429 0.00000 -0.00430 2.07139 A10 2.10709 0.00003 -0.00084 0.00000 -0.00090 2.10619 A11 2.10337 0.00009 0.00013 0.00000 0.00007 2.10344 A12 2.06815 -0.00012 -0.00041 0.00000 -0.00047 2.06769 D1 0.48312 0.00000 0.01938 0.00000 0.01938 0.50251 D2 -2.76995 0.00002 0.01427 0.00000 0.01427 -2.75568 D3 2.65132 0.00004 0.01962 0.00000 0.01962 2.67094 D4 -0.60175 0.00007 0.01451 0.00000 0.01451 -0.58724 D5 -1.67934 0.00012 0.02030 0.00000 0.02030 -1.65904 D6 1.35077 0.00015 0.01519 0.00000 0.01519 1.36596 D7 0.47696 0.00002 0.02825 0.00000 0.02825 0.50521 D8 -2.76877 0.00000 0.01448 0.00000 0.01448 -2.75429 D9 -1.68648 0.00013 0.02934 0.00000 0.02934 -1.65714 D10 1.35098 0.00011 0.01556 0.00000 0.01557 1.36655 D11 2.64422 0.00008 0.02859 0.00000 0.02859 2.67280 D12 -0.60151 0.00006 0.01481 0.00000 0.01481 -0.58670 Item Value Threshold Converged? Maximum Force 0.000893 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.041076 0.001800 NO RMS Displacement 0.012397 0.001200 NO Predicted change in Energy=-1.930412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:01:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008107 -0.008148 0.002224 2 6 0 1.482851 0.005780 0.019431 3 6 0 -0.672009 1.327086 0.004156 4 1 0 -0.355333 -0.598558 -0.877683 5 1 0 -0.387238 -0.602653 0.865714 6 1 0 2.024188 0.832907 0.485123 7 1 0 2.049430 -0.858279 -0.334497 8 1 0 -0.178679 2.195582 -0.438851 9 1 0 -1.702841 1.433328 0.348417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491122 0.000000 3 C 1.491180 2.527746 0.000000 4 H 1.115072 2.132829 2.141501 0.000000 5 H 1.114806 2.140939 2.132432 1.743694 0.000000 6 H 2.251840 1.092727 2.782987 3.093291 2.832076 7 H 2.251568 1.092188 3.506670 2.478990 2.728223 8 H 2.253900 2.786743 1.092664 2.833902 3.094431 9 H 2.251628 3.506389 1.091979 2.729040 2.478634 6 7 8 9 6 H 0.000000 7 H 1.879501 0.000000 8 H 2.750133 3.781722 0.000000 9 H 3.777557 4.449424 1.877203 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.5229235 9.4187836 8.0566209 Leave Link 202 at Tue Mar 17 18:02:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0715419838 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 Tue Mar 17 18:02:01 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 Tue Mar 17 18:02:03 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:02:05 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= 0.9816 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= -117.832610468078 Leave Link 401 at Tue Mar 17 18:02:07 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= -117.803360603959 DIIS: error= 6.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803360603959 IErMin= 1 ErrMin= 6.84D-04 ErrMax= 6.84D-04 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=4.80D-03 OVMax= 5.79D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803476436824 Delta-E= -0.000115832865 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803476436824 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 5.60D-06 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.83D-05 MaxDP=7.08D-04 DE=-1.16D-04 OVMax= 2.04D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803483057326 Delta-E= -0.000006620502 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803483057326 IErMin= 3 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 5.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01-0.290D+00 0.128D+01 Coeff: 0.124D-01-0.290D+00 0.128D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=2.96D-04 DE=-6.62D-06 OVMax= 5.86D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803483434127 Delta-E= -0.000000376801 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803483434127 IErMin= 4 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 8.71D-08 BMatP= 3.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.164D+00 0.532D+00 0.622D+00 Coeff: 0.101D-01-0.164D+00 0.532D+00 0.622D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=4.61D-05 DE=-3.77D-07 OVMax= 6.19D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803495949698 Delta-E= -0.000012515572 Rises=F Damp=F DIIS: error= 5.29D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803495949698 IErMin= 1 ErrMin= 5.29D-06 ErrMax= 5.29D-06 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 2.06D-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=2.60D-06 MaxDP=4.61D-05 DE=-1.25D-05 OVMax= 5.53D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803495955068 Delta-E= -0.000000005370 Rises=F Damp=F DIIS: error= 5.89D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803495955068 IErMin= 1 ErrMin= 5.29D-06 ErrMax= 5.89D-06 EMaxC= 1.00D-01 BMatC= 9.45D-09 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D+00 0.629D+00 Coeff: 0.371D+00 0.629D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.20D-07 MaxDP=1.47D-05 DE=-5.37D-09 OVMax= 1.65D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803495957259 Delta-E= -0.000000002192 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803495957259 IErMin= 3 ErrMin= 2.27D-06 ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 9.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-01 0.266D+00 0.768D+00 Coeff: -0.345D-01 0.266D+00 0.768D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=4.55D-06 DE=-2.19D-09 OVMax= 4.87D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803495957650 Delta-E= -0.000000000391 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803495957650 IErMin= 4 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.612D-01 0.194D+00 0.758D+00 Coeff: -0.123D-01 0.612D-01 0.194D+00 0.758D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=4.31D-07 DE=-3.91D-10 OVMax= 7.37D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803495957653 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.26D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803495957653 IErMin= 5 ErrMin= 6.26D-08 ErrMax= 6.26D-08 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.712D-03-0.180D-01-0.461D-01 0.274D+00 0.789D+00 Coeff: 0.712D-03-0.180D-01-0.461D-01 0.274D+00 0.789D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=2.47D-07 DE=-3.07D-12 OVMax= 4.36D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803495957654 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.15D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803495957654 IErMin= 6 ErrMin= 2.15D-08 ErrMax= 2.15D-08 EMaxC= 1.00D-01 BMatC= 2.25D-13 BMatP= 2.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02-0.132D-01-0.380D-01 0.315D-02 0.258D+00 0.789D+00 Coeff: 0.162D-02-0.132D-01-0.380D-01 0.315D-02 0.258D+00 0.789D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.97D-09 MaxDP=1.02D-07 DE=-5.12D-13 OVMax= 1.69D-07 SCF Done: E(UB+HF-LYP) = -117.803495958 A.U. after 10 cycles Convg = 0.4973D-08 -V/T = 2.0085 S**2 = 0.9812 KE= 1.168078169549D+02 PE=-4.102762698717D+02 EE= 1.065934149753D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9812, after 0.0518 Leave Link 502 at Tue Mar 17 18:02:23 2009, MaxMem= 157286400 cpu: 15.0 (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 Tue Mar 17 18:02:25 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 Tue Mar 17 18:02:26 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 Tue Mar 17 18:02:29 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 Tue Mar 17 18:03:29 2009, MaxMem= 157286400 cpu: 58.0 (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. 11 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 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:04:25 2009, MaxMem= 157286400 cpu: 54.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 18:04:26 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 Tue Mar 17 18:04:28 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 Tue Mar 17 18:05:23 2009, MaxMem= 157286400 cpu: 52.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.51499339D-02-1.38551220D-01-2.02829306D-03 Polarizability= 3.87286402D+01-3.39304853D+00 3.52513723D+01 -1.49665266D+00 1.04847133D+00 2.38928442D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368667 -0.000514759 -0.000135205 2 6 -0.000317025 0.000142417 0.000114537 3 6 0.000101183 -0.000113649 -0.000124809 4 1 0.000136591 0.000070988 0.000005078 5 1 -0.000076563 0.000073484 0.000105372 6 1 0.000373720 -0.000177061 -0.000013028 7 1 0.000181197 0.000278703 -0.000023182 8 1 -0.000008444 0.000103842 -0.000067978 9 1 -0.000021993 0.000136036 0.000139217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514759 RMS 0.000189929 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.478519D+00 2 -0.250859D-02 0.475687D+00 3 -0.101292D-02 0.761918D-03 0.445236D+00 4 -0.235700D+00 0.206949D-02 -0.839384D-02 0.541100D+00 5 -0.319354D-02 -0.708366D-01 -0.133887D-01 -0.111965D-01 0.522401D+00 6 -0.220973D-02 -0.176503D-01 -0.468045D-01 0.165221D-01 0.227804D+00 7 -0.104467D+00 0.634862D-01 0.879117D-02 -0.230420D-01 0.327928D-01 8 0.684152D-01 -0.202517D+00 0.112682D-01 0.517167D-02 -0.361176D-02 9 0.155111D-01 0.758527D-02 -0.460720D-01 0.362907D-03 -0.440554D-02 10 -0.599770D-01 -0.306218D-01 -0.573445D-01 -0.153690D-01 -0.197617D-01 11 -0.397637D-01 -0.986919D-01 -0.102749D+00 -0.193082D-02 -0.585517D-03 12 -0.627605D-01 -0.930537D-01 -0.183542D+00 0.108195D-02 0.515848D-04 13 -0.638044D-01 -0.435952D-01 0.664264D-01 -0.197720D-01 -0.134079D-01 14 -0.341305D-01 -0.100378D+00 0.990544D-01 -0.465128D-02 0.426227D-03 15 0.554924D-01 0.994111D-01 -0.178380D+00 0.533574D-02 -0.212951D-02 16 -0.770612D-02 -0.191895D-01 -0.130311D-01 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-0.194165D-03 -0.277728D-03 -0.204140D-03 21 22 23 24 25 21 0.455375D-01 22 -0.114792D-03 0.107304D+00 23 -0.126699D-03 0.108742D+00 0.242237D+00 24 -0.201267D-03 -0.722637D-01 -0.109690D+00 0.626354D-01 25 0.350823D-04 -0.630862D-02 0.458464D-02 0.160404D-02 0.321393D+00 26 0.342308D-03 -0.198561D-01 0.474830D-02 0.656077D-02 -0.311017D-01 27 0.113929D-02 0.899471D-02 -0.220453D-02 -0.344829D-03 -0.107870D+00 26 27 26 0.493182D-01 27 -0.440608D-03 0.430069D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.314520D+00 2 0.115217D-01 0.314301D+00 3 0.661062D-02 0.147362D-01 0.302256D+00 4 0.147391D-01 0.659305D-02 0.535507D-02 0.302668D+00 5 0.171488D-02 -0.178648D-03 -0.188776D-04 0.718308D-04 0.360224D+00 6 0.123885D-02 0.221915D-03 0.649011D-03 0.226904D-03 -0.204591D-03 7 -0.185134D-03 0.166932D-02 0.676481D-04 -0.312325D-04 0.385264D-03 8 0.220391D-03 0.123097D-02 0.232045D-03 0.663722D-03 -0.745741D-04 9 0.172922D-01 0.172122D-01 -0.497812D-02 -0.496414D-02 -0.365248D-02 10 0.856503D-02 -0.161163D-01 0.383755D-02 -0.129587D-02 0.351748D-02 11 0.725827D-02 -0.147736D-01 -0.220403D-02 0.200166D-02 0.855854D-03 12 -0.147827D-01 0.729004D-02 0.190579D-02 -0.218875D-02 -0.150529D-03 13 -0.160930D-01 0.863795D-02 -0.128434D-02 0.373440D-02 0.906378D-03 14 -0.489980D-02 -0.490103D-02 0.376431D-02 0.375684D-02 -0.119121D-02 15 0.888582D-02 -0.460711D-02 0.306942D-02 0.531821D-03 0.408041D-02 16 0.859159D-02 0.440219D-02 -0.209996D-02 0.517725D-03 -0.104150D-01 17 -0.174305D-01 0.280209D-03 -0.937617D-03 -0.998490D-03 0.639132D-02 18 -0.464246D-02 0.871938D-02 0.539185D-03 0.308866D-02 0.652162D-03 19 0.441419D-02 0.870359D-02 0.508094D-03 -0.212733D-02 -0.511884D-04 20 0.303960D-03 -0.173738D-01 -0.997451D-03 -0.928622D-03 -0.599759D-03 21 -0.680420D-03 0.545797D-03 -0.268198D-02 0.315735D-02 -0.849909D-03 22 -0.136641D-02 0.132412D-02 -0.242292D-02 0.360615D-02 0.148320D-03 23 -0.526392D-03 0.992150D-02 -0.694424D-03 -0.454585D-02 -0.889180D-03 24 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-0.226564D-02 -0.431982D-02 0.110918D-01 24 -0.406106D-02 -0.210906D-02 0.903763D-02 0.109896D-01 25 -0.304462D-02 -0.496894D-02 -0.512358D-02 -0.704790D-02 0.103190D-01 26 -0.484005D-02 -0.275817D-02 -0.717777D-02 -0.509589D-02 0.839467D-02 27 -0.294709D-02 -0.291685D-02 0.100903D-02 0.103927D-02 0.888834D-03 28 -0.293115D-02 -0.315415D-02 0.599209D-03 0.376199D-03 0.104716D-02 29 0.901691D-03 0.105817D-02 -0.147251D-03 0.923196D-05 -0.969087D-03 30 0.917634D-03 0.820869D-03 -0.557077D-03 -0.653842D-03 -0.810764D-03 31 0.101763D-02 0.602252D-03 0.539008D-03 0.123626D-03 -0.142103D-03 32 0.103358D-02 0.364947D-03 0.129181D-03 -0.539449D-03 0.162199D-04 26 27 28 29 30 26 0.104765D-01 27 0.919073D-03 0.958977D-02 28 0.824148D-03 0.779356D-02 0.100058D-01 29 -0.812604D-03 -0.303013D-02 -0.496291D-02 0.103062D-01 30 -0.907529D-03 -0.482634D-02 -0.275064D-02 0.837341D-02 0.104491D-01 31 -0.557485D-03 -0.226586D-02 -0.432600D-02 -0.511860D-02 -0.717874D-02 32 -0.652410D-03 -0.406207D-02 -0.211373D-02 -0.705138D-02 -0.510303D-02 31 32 31 0.110960D-01 32 0.903590D-02 0.109842D-01 Leave Link 716 at Tue Mar 17 18:05:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000472289 RMS 0.000151523 Search for a local minimum. Step number 10 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.512 Quintic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01239089 RMS(Int)= 0.00012884 Iteration 2 RMS(Cart)= 0.00012613 RMS(Int)= 0.00001654 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81781 0.00024 0.00003 0.00000 0.00003 2.81784 R2 2.81792 0.00008 0.00004 0.00000 0.00004 2.81796 R3 2.10718 -0.00008 0.00002 0.00000 0.00002 2.10720 R4 2.10668 0.00007 -0.00004 0.00000 -0.00004 2.10664 R5 2.06496 0.00005 0.00016 0.00000 0.00016 2.06511 R6 2.06394 -0.00012 -0.00018 0.00000 -0.00018 2.06376 R7 2.06484 0.00011 -0.00007 0.00000 -0.00007 2.06476 R8 2.06354 0.00008 0.00000 0.00000 0.00000 2.06354 A1 2.02282 -0.00033 -0.00070 0.00000 -0.00070 2.02212 A2 1.90224 0.00005 -0.00123 0.00000 -0.00123 1.90101 A3 1.91356 0.00014 0.00132 0.00000 0.00132 1.91488 A4 1.91399 0.00011 0.00132 0.00000 0.00132 1.91531 A5 1.90191 0.00004 -0.00110 0.00000 -0.00110 1.90081 A6 1.79563 0.00003 0.00055 0.00000 0.00055 1.79618 A7 2.10288 0.00036 0.00242 0.00000 0.00241 2.10530 A8 2.10316 0.00012 0.00141 0.00000 0.00140 2.10456 A9 2.07139 -0.00047 -0.00430 0.00000 -0.00430 2.06709 A10 2.10619 0.00000 -0.00090 0.00000 -0.00095 2.10524 A11 2.10344 0.00012 0.00007 0.00000 0.00002 2.10346 A12 2.06769 -0.00011 -0.00047 0.00000 -0.00052 2.06717 D1 0.50251 0.00002 0.01938 0.00000 0.01938 0.52189 D2 -2.75568 0.00009 0.01427 0.00000 0.01427 -2.74140 D3 2.67094 -0.00004 0.01962 0.00000 0.01962 2.69057 D4 -0.58724 0.00003 0.01451 0.00000 0.01451 -0.57272 D5 -1.65904 0.00010 0.02030 0.00000 0.02030 -1.63874 D6 1.36596 0.00016 0.01519 0.00000 0.01519 1.38116 D7 0.50521 0.00000 0.02825 0.00000 0.02825 0.53346 D8 -2.75429 0.00006 0.01448 0.00000 0.01448 -2.73981 D9 -1.65714 0.00009 0.02934 0.00000 0.02934 -1.62780 D10 1.36655 0.00016 0.01557 0.00000 0.01557 1.38212 D11 2.67280 -0.00002 0.02859 0.00000 0.02859 2.70139 D12 -0.58670 0.00004 0.01481 0.00000 0.01482 -0.57188 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.040638 0.001800 NO RMS Displacement 0.012385 0.001200 NO Predicted change in Energy=-1.145396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:05:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008172 -0.007521 0.002422 2 6 0 1.482779 0.006459 0.021270 3 6 0 -0.671210 1.328164 0.004825 4 1 0 -0.353109 -0.597619 -0.878604 5 1 0 -0.389604 -0.601730 0.865073 6 1 0 2.025786 0.823053 0.503508 7 1 0 2.051151 -0.851217 -0.344810 8 1 0 -0.187548 2.190434 -0.460355 9 1 0 -1.697813 1.437022 0.360704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491136 0.000000 3 C 1.491201 2.527221 0.000000 4 H 1.115080 2.131941 2.142493 0.000000 5 H 1.114783 2.141896 2.131624 1.744064 0.000000 6 H 2.253426 1.092811 2.788837 3.096399 2.827516 7 H 2.252378 1.092094 3.504739 2.475826 2.735571 8 H 2.253296 2.791362 1.092625 2.824107 3.097380 9 H 2.251656 3.503982 1.091977 2.735668 2.474329 6 7 8 9 6 H 0.000000 7 H 1.877091 0.000000 8 H 2.774457 3.778461 0.000000 9 H 3.776578 4.448429 1.876877 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.4936342 9.4103697 8.0631460 Leave Link 202 at Tue Mar 17 18:05:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0676327292 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 Tue Mar 17 18:05:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 18:05:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:05:34 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= 0.9813 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= -117.832522473372 Leave Link 401 at Tue Mar 17 18:05:36 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= -117.803371577383 DIIS: error= 6.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803371577383 IErMin= 1 ErrMin= 6.76D-04 ErrMax= 6.76D-04 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=4.74D-03 OVMax= 5.73D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803487150217 Delta-E= -0.000115572834 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803487150217 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 5.60D-06 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.82D-05 MaxDP=6.97D-04 DE=-1.16D-04 OVMax= 2.01D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803493767082 Delta-E= -0.000006616865 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803493767082 IErMin= 3 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 5.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-01-0.283D+00 0.127D+01 Coeff: 0.117D-01-0.283D+00 0.127D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=2.91D-04 DE=-6.62D-06 OVMax= 5.79D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803494142244 Delta-E= -0.000000375162 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803494142244 IErMin= 4 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 9.82D-08 BMatP= 3.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-01-0.168D+00 0.546D+00 0.612D+00 Coeff: 0.103D-01-0.168D+00 0.546D+00 0.612D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=4.94D-05 DE=-3.75D-07 OVMax= 6.57D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803507295932 Delta-E= -0.000013153688 Rises=F Damp=F DIIS: error= 5.36D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803507295932 IErMin= 1 ErrMin= 5.36D-06 ErrMax= 5.36D-06 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 2.05D-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=2.72D-06 MaxDP=4.94D-05 DE=-1.32D-05 OVMax= 5.79D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803507301506 Delta-E= -0.000000005574 Rises=F Damp=F DIIS: error= 5.64D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803507301506 IErMin= 1 ErrMin= 5.36D-06 ErrMax= 5.64D-06 EMaxC= 1.00D-01 BMatC= 8.97D-09 BMatP= 2.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D+00 0.637D+00 Coeff: 0.363D+00 0.637D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=1.44D-05 DE=-5.57D-09 OVMax= 1.63D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803507303562 Delta-E= -0.000000002056 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803507303562 IErMin= 3 ErrMin= 2.27D-06 ErrMax= 2.27D-06 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 8.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-01 0.276D+00 0.758D+00 Coeff: -0.342D-01 0.276D+00 0.758D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=4.62D-06 DE=-2.06D-09 OVMax= 4.96D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803507303967 Delta-E= -0.000000000405 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803507303967 IErMin= 4 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-01 0.666D-01 0.200D+00 0.746D+00 Coeff: -0.128D-01 0.666D-01 0.200D+00 0.746D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=4.42D-07 DE=-4.05D-10 OVMax= 7.60D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803507303971 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.04D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803507303971 IErMin= 5 ErrMin= 6.04D-08 ErrMax= 6.04D-08 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-03-0.163D-01-0.395D-01 0.253D+00 0.802D+00 Coeff: 0.439D-03-0.163D-01-0.395D-01 0.253D+00 0.802D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=2.26D-07 DE=-3.64D-12 OVMax= 4.41D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803507303971 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.21D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803507303971 IErMin= 6 ErrMin= 2.21D-08 ErrMax= 2.21D-08 EMaxC= 1.00D-01 BMatC= 2.56D-13 BMatP= 2.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.139D-01-0.383D-01-0.154D-02 0.278D+00 0.774D+00 Coeff: 0.166D-02-0.139D-01-0.383D-01-0.154D-02 0.278D+00 0.774D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.25D-09 MaxDP=1.04D-07 DE=-5.68D-13 OVMax= 1.69D-07 SCF Done: E(UB+HF-LYP) = -117.803507304 A.U. after 10 cycles Convg = 0.5249D-08 -V/T = 2.0085 S**2 = 0.9808 KE= 1.168078212468D+02 PE=-4.102680840478D+02 EE= 1.065891227679D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9808, after 0.0517 Leave Link 502 at Tue Mar 17 18:05:53 2009, MaxMem= 157286400 cpu: 14.6 (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 Tue Mar 17 18:05:55 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 Tue Mar 17 18:05:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 18:05:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 18:07:00 2009, MaxMem= 157286400 cpu: 58.8 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:07:58 2009, MaxMem= 157286400 cpu: 56.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 18:08:00 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 Tue Mar 17 18:08:01 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 Tue Mar 17 18:08:58 2009, MaxMem= 157286400 cpu: 54.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.61559351D-02-1.39530236D-01-4.04190526D-03 Polarizability= 3.87296750D+01-3.46210445D+00 3.51660288D+01 -1.53778892D+00 1.06462260D+00 2.40523207D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426801 -0.000667288 -0.000016156 2 6 0.000096632 0.000147199 0.000271862 3 6 0.000043750 -0.000132456 -0.000393474 4 1 0.000067990 0.000200920 0.000005590 5 1 0.000076776 0.000050645 0.000095039 6 1 0.000045443 0.000001949 -0.000000313 7 1 0.000043002 0.000083266 -0.000157256 8 1 0.000073653 0.000157664 -0.000004979 9 1 -0.000020446 0.000158101 0.000199685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667288 RMS 0.000201896 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.477890D+00 2 -0.244649D-02 0.475380D+00 3 -0.138668D-02 0.690857D-03 0.446866D+00 4 -0.235765D+00 0.173761D-02 -0.879287D-02 0.541882D+00 5 -0.313871D-02 -0.702466D-01 -0.136935D-01 -0.120167D-01 0.513417D+00 6 -0.230489D-02 -0.179377D-01 -0.473276D-01 0.173389D-01 0.233297D+00 7 -0.103778D+00 0.638665D-01 0.910633D-02 -0.229310D-01 0.326592D-01 8 0.682316D-01 -0.202632D+00 0.115294D-01 0.528275D-02 -0.354534D-02 9 0.157811D-01 0.781635D-02 -0.467516D-01 0.382066D-03 -0.440780D-02 10 -0.596573D-01 -0.302877D-01 -0.568907D-01 -0.153473D-01 -0.197758D-01 11 -0.396314D-01 -0.986793D-01 -0.102687D+00 -0.190506D-02 -0.602339D-03 12 -0.625428D-01 -0.928374D-01 -0.184064D+00 0.111682D-02 -0.512837D-04 13 -0.641645D-01 -0.439776D-01 0.667039D-01 -0.198225D-01 -0.132964D-01 14 -0.342315D-01 -0.100420D+00 0.987081D-01 -0.467506D-02 0.431936D-03 15 0.555447D-01 0.992637D-01 -0.178314D+00 0.539855D-02 -0.216573D-02 16 -0.760122D-02 -0.189240D-01 -0.134280D-01 -0.121644D+00 -0.105000D+00 17 0.371146D-02 0.160246D-02 -0.141126D-02 -0.106897D+00 -0.208292D+00 18 0.236017D-02 0.317849D-02 0.485619D-02 -0.657692D-01 -0.118748D+00 19 -0.710234D-02 0.235930D-01 0.763451D-02 -0.128989D+00 0.117299D+00 20 -0.484598D-02 0.418169D-02 0.175880D-02 0.120298D+00 -0.228240D+00 21 -0.387264D-02 0.435691D-03 -0.867693D-04 0.491002D-01 -0.954131D-01 22 0.587539D-02 0.106703D-01 -0.468420D-02 0.223669D-02 0.578656D-03 23 -0.121343D-01 -0.120762D-01 0.123397D-01 -0.219249D-02 0.188091D-02 24 -0.199502D-02 -0.388284D-02 0.494616D-02 0.839084D-03 0.105268D-02 25 -0.569676D-02 -0.423160D-02 0.173774D-02 0.380677D-03 0.269050D-02 26 0.244853D-01 0.288966D-02 -0.723514D-02 0.367942D-03 -0.480369D-02 27 -0.158393D-02 0.327295D-02 -0.124369D-03 0.386398D-03 0.130361D-03 6 7 8 9 10 6 0.167673D+00 7 0.447073D-02 0.533043D+00 8 0.159672D-02 -0.136177D-01 0.530342D+00 9 0.210905D-02 -0.196603D+00 -0.115468D+00 0.160244D+00 10 -0.235855D-01 0.333553D-02 0.709645D-02 0.931584D-02 0.724639D-01 11 -0.176092D-02 -0.129622D-02 -0.224339D-01 -0.175412D-01 0.390555D-01 12 -0.135383D-03 0.433631D-02 -0.433499D-02 0.316886D-02 0.639680D-01 13 0.191874D-01 0.523171D-02 0.873297D-02 -0.889257D-02 0.376639D-02 14 -0.458884D-03 -0.971771D-02 -0.215067D-01 0.212870D-01 0.360441D-02 15 0.351116D-02 0.424536D-03 -0.132658D-02 0.189251D-03 0.755693D-02 16 -0.635563D-01 0.257997D-02 -0.198808D-02 0.235612D-03 -0.533102D-02 17 -0.114509D+00 0.804504D-03 0.150443D-02 0.725447D-03 0.255980D-03 18 -0.760099D-01 -0.505827D-03 -0.120534D-02 -0.319817D-03 -0.134296D-03 19 0.483677D-01 -0.498522D-02 -0.238190D-02 0.142869D-02 0.144285D-02 20 -0.982263D-01 -0.299510D-04 0.562174D-03 0.154081D-03 0.308387D-03 21 -0.498858D-01 -0.128741D-04 -0.466523D-03 0.368560D-03 0.505618D-03 22 -0.487685D-03 -0.105702D+00 -0.100251D+00 0.712168D-01 -0.139109D-03 23 -0.545833D-03 -0.984417D-01 -0.229072D+00 0.105543D+00 0.555813D-05 24 -0.298209D-03 0.742188D-01 0.109717D+00 -0.716459D-01 0.305303D-04 25 0.569555D-03 -0.306794D+00 0.288947D-01 0.107136D+00 -0.533944D-03 26 -0.145493D-02 0.257730D-01 -0.532187D-01 0.189107D-02 -0.262761D-03 27 0.363999D-03 0.104565D+00 -0.425076D-04 -0.473625D-01 -0.766444D-03 11 12 13 14 15 11 0.114703D+00 12 0.108354D+00 0.205881D+00 13 0.333586D-02 -0.699253D-02 0.764538D-01 14 0.728995D-02 -0.115104D-01 0.431248D-01 0.117602D+00 15 0.122117D-01 -0.248498D-01 -0.686422D-01 -0.107658D+00 0.199495D+00 16 -0.614833D-03 0.367989D-03 -0.103411D-02 -0.441216D-03 0.922753D-04 17 0.665524D-03 0.100452D-02 0.296164D-03 0.190944D-04 0.167395D-03 18 -0.421566D-03 0.190361D-03 -0.445448D-03 -0.259712D-03 -0.114777D-02 19 -0.343368D-04 -0.332474D-03 -0.547747D-03 -0.306670D-03 0.524542D-03 20 0.427616D-03 0.714857D-04 0.334212D-03 -0.509112D-03 0.917224D-04 21 0.109967D-02 0.764119D-03 -0.502348D-03 0.581617D-03 0.177013D-03 22 0.742902D-03 -0.783059D-04 -0.409290D-03 0.277263D-02 -0.670382D-03 23 -0.834856D-03 -0.166686D-03 0.191422D-02 -0.425557D-02 -0.851672D-03 24 0.567120D-03 -0.111435D-02 0.358068D-03 0.239744D-03 0.209532D-03 25 0.347577D-03 0.156987D-03 0.526224D-03 -0.129736D-03 -0.229002D-03 26 -0.535768D-03 -0.529313D-03 -0.464245D-03 0.134878D-02 0.267325D-03 27 0.178101D-03 0.159294D-03 -0.774259D-03 -0.929707D-03 0.729236D-03 16 17 18 19 20 16 0.124393D+00 17 0.114069D+00 0.214109D+00 18 0.700415D-01 0.121393D+00 0.735341D-01 19 0.862188D-02 -0.119299D-01 -0.540567D-02 0.132052D+00 20 0.120386D-01 -0.978306D-02 -0.454761D-02 -0.127931D+00 0.232950D+00 21 0.663654D-02 -0.756748D-02 -0.771219D-03 -0.517924D-01 0.101103D+00 22 -0.179392D-03 -0.287986D-03 -0.241693D-03 0.950476D-04 -0.753507D-04 23 0.698846D-03 0.387973D-04 0.395843D-03 0.112253D-03 0.247914D-03 24 -0.456562D-03 0.322952D-04 -0.144642D-03 -0.141378D-03 -0.182392D-03 25 0.195378D-03 -0.219718D-04 0.100450D-03 -0.586930D-03 -0.975347D-04 26 0.161413D-03 0.135457D-03 0.215359D-03 0.157925D-02 0.162969D-03 27 0.669376D-04 0.165126D-03 -0.187284D-03 -0.283604D-03 -0.222424D-03 21 22 23 24 25 21 0.484838D-01 22 -0.112537D-03 0.104338D+00 23 -0.130704D-03 0.105490D+00 0.239293D+00 24 -0.189741D-03 -0.744113D-01 -0.114290D+00 0.687894D-01 25 0.503802D-04 -0.611590D-02 0.454735D-02 0.155777D-02 0.318625D+00 26 0.358227D-03 -0.196407D-01 0.477831D-02 0.674634D-02 -0.319993D-01 27 0.113998D-02 0.946928D-02 -0.229296D-02 -0.552280D-03 -0.111079D+00 26 27 26 0.492430D-01 27 -0.258939D-03 0.458339D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.314349D+00 2 0.115790D-01 0.314209D+00 3 0.653193D-02 0.148197D-01 0.302246D+00 4 0.148443D-01 0.649630D-02 0.529716D-02 0.302716D+00 5 0.170361D-02 -0.216268D-03 -0.199141D-04 0.768857D-04 0.360061D+00 6 0.120513D-02 0.247390D-03 0.655108D-03 0.215932D-03 -0.125286D-03 7 -0.224406D-03 0.171333D-02 0.754360D-04 -0.332013D-04 0.368259D-03 8 0.240537D-03 0.121390D-02 0.218822D-03 0.671247D-03 -0.682687D-04 9 0.168828D-01 0.168462D-01 -0.506717D-02 -0.505631D-02 -0.361254D-02 10 0.873492D-02 -0.160295D-01 0.390459D-02 -0.124596D-02 0.354598D-02 11 0.734329D-02 -0.146549D-01 -0.219275D-02 0.199039D-02 0.805769D-03 12 -0.146593D-01 0.733677D-02 0.189679D-02 -0.218391D-02 -0.187609D-03 13 -0.159786D-01 0.880287D-02 -0.123676D-02 0.380895D-02 0.904347D-03 14 -0.492222D-02 -0.489598D-02 0.373708D-02 0.373138D-02 -0.117651D-02 15 0.868886D-02 -0.460076D-02 0.311690D-02 0.479158D-03 0.404909D-02 16 0.871947D-02 0.438517D-02 -0.215324D-02 0.571789D-03 -0.104313D-01 17 -0.173517D-01 0.297349D-03 -0.928092D-03 -0.997549D-03 0.644256D-02 18 -0.463305D-02 0.862414D-02 0.467462D-03 0.315699D-02 0.607310D-03 19 0.441112D-02 0.884755D-02 0.574053D-03 -0.218879D-02 -0.307622D-04 20 0.310032D-03 -0.173851D-01 -0.987086D-03 -0.927593D-03 -0.575071D-03 21 -0.734414D-03 0.599019D-03 -0.269887D-02 0.319598D-02 -0.872921D-03 22 -0.138658D-02 0.141362D-02 -0.241805D-02 0.364530D-02 0.158679D-03 23 -0.609609D-03 0.981923D-02 -0.734202D-03 -0.451306D-02 -0.907323D-03 24 -0.126177D-02 0.106338D-01 -0.453385D-03 -0.406374D-02 0.124277D-03 25 0.193722D-02 -0.118974D-01 0.459667D-02 0.259731D-03 -0.217807D-04 26 0.128506D-02 -0.110828D-01 0.487748D-02 0.709053D-03 0.100982D-02 27 0.541809D-03 -0.843703D-03 0.323875D-02 -0.272930D-02 0.106135D-02 28 0.135503D-02 -0.137114D-02 0.365239D-02 -0.243549D-02 0.103142D-02 29 -0.119006D-01 0.191316D-02 0.260996D-03 0.457209D-02 -0.817630D-03 30 -0.110873D-01 0.138572D-02 0.674634D-03 0.486590D-02 -0.847562D-03 31 0.983160D-02 -0.700677D-03 -0.447525D-02 -0.708879D-03 0.192581D-03 32 0.106448D-01 -0.122811D-02 -0.406161D-02 -0.415073D-03 0.162649D-03 6 7 8 9 10 6 0.360772D+00 7 -0.640825D-04 0.360495D+00 8 0.172723D-03 -0.129332D-03 0.361022D+00 9 0.470517D-02 -0.362967D-02 0.472491D-02 0.117856D+00 10 -0.217453D-02 0.911475D-03 -0.174373D-02 -0.410234D-01 0.560927D-01 11 -0.892226D-03 -0.192999D-03 -0.883989D-03 -0.354071D-01 0.188976D-02 12 -0.881587D-03 0.790714D-03 -0.887930D-03 -0.354448D-01 -0.227266D-01 13 -0.171294D-02 0.357794D-02 -0.217076D-02 -0.410238D-01 0.209260D-01 14 0.455776D-03 -0.117556D-02 0.459128D-03 0.239004D-01 -0.119484D-01 15 -0.103201D-01 0.595866D-03 -0.604345D-03 -0.110851D-01 0.969805D-02 16 0.367636D-02 -0.220643D-04 0.936198D-03 0.128371D-01 -0.832998D-02 17 0.670176D-02 -0.572702D-03 -0.336179D-03 -0.185438D-02 -0.131270D-02 18 -0.618874D-03 0.405934D-02 -0.103216D-01 -0.111439D-01 0.346292D-02 19 0.952213D-03 -0.104120D-01 0.370063D-02 0.128800D-01 -0.432057D-02 20 -0.338965D-03 0.642427D-02 0.668574D-02 -0.184431D-02 0.948925D-03 21 -0.435182D-03 0.107908D-02 -0.433451D-03 0.792368D-03 0.384211D-02 22 0.593246D-03 0.105007D-02 -0.498686D-03 -0.329198D-03 0.428822D-02 23 0.107053D-03 0.180785D-03 0.468194D-03 0.752107D-02 -0.111273D-01 24 0.113548D-02 0.151771D-03 0.402959D-03 0.639951D-02 -0.106812D-01 25 -0.954151D-03 -0.827606D-03 -0.358878D-03 -0.398834D-02 0.516308D-02 26 0.742766D-04 -0.856620D-03 -0.424113D-03 -0.510990D-02 0.560919D-02 27 -0.433500D-03 -0.930121D-03 -0.493392D-03 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0.119518D-01 -0.308967D-03 0.468326D-03 22 -0.504853D-02 -0.115190D-01 0.128270D-01 -0.294946D-03 0.924597D-03 23 -0.517737D-02 0.126261D-01 0.107378D-02 -0.655682D-02 -0.117180D-02 24 -0.542445D-02 0.127911D-01 0.194901D-02 -0.654280D-02 -0.715533D-03 25 0.990397D-02 -0.247403D-02 -0.137969D-01 0.648402D-02 0.209613D-02 26 0.965689D-02 -0.230903D-02 -0.129217D-01 0.649804D-02 0.255240D-02 27 -0.116775D-01 -0.477871D-02 0.382063D-02 -0.292009D-03 0.203645D-02 28 -0.115248D-01 -0.504391D-02 0.426605D-02 -0.277623D-03 0.198062D-02 29 -0.247869D-02 0.989268D-02 0.518061D-02 0.646333D-02 -0.179103D-02 30 -0.232601D-02 0.962748D-02 0.562603D-02 0.647771D-02 -0.184685D-02 31 0.126513D-01 -0.516340D-02 -0.111489D-01 -0.655305D-02 0.904456D-04 32 0.128039D-01 -0.542861D-02 -0.107034D-01 -0.653866D-02 0.346162D-04 16 17 18 19 20 16 0.752888D-01 17 -0.338132D-01 0.666487D-01 18 -0.147659D-02 0.533076D-03 0.748622D-01 19 0.281796D-02 -0.134683D-02 -0.412294D-01 0.753971D-01 20 -0.133247D-02 0.812399D-03 -0.332947D-01 -0.338938D-01 0.666321D-01 21 -0.791842D-03 0.133371D-03 0.206614D-02 -0.133391D-02 -0.722334D-03 22 -0.896480D-03 0.195027D-03 0.201807D-02 -0.137296D-02 -0.664663D-03 23 0.948114D-03 0.879076D-05 0.454180D-04 0.595438D-03 -0.681577D-03 24 0.843475D-03 0.704471D-04 -0.264795D-05 0.556390D-03 -0.623906D-03 25 -0.217524D-02 -0.122110D-03 -0.179132D-02 0.761638D-03 0.103721D-02 26 -0.227988D-02 -0.604532D-04 -0.183939D-02 0.722590D-03 0.109488D-02 27 -0.132865D-02 -0.699085D-03 0.415626D-03 -0.797541D-03 0.170009D-03 28 -0.134851D-02 -0.650464D-03 0.940057D-03 -0.875243D-03 0.181217D-03 29 0.766586D-03 0.103243D-02 0.207469D-02 -0.219778D-02 -0.102015D-03 30 0.746722D-03 0.108105D-02 0.259912D-02 -0.227548D-02 -0.908063D-04 31 0.558362D-03 -0.686310D-03 -0.120229D-02 0.921728D-03 0.414217D-04 32 0.538499D-03 -0.637689D-03 -0.677862D-03 0.844026D-03 0.526304D-04 21 22 23 24 25 21 0.967041D-02 22 0.783356D-02 0.100134D-01 23 -0.222009D-02 -0.430580D-02 0.111498D-01 24 -0.405694D-02 -0.212592D-02 0.906407D-02 0.109951D-01 25 -0.303737D-02 -0.499955D-02 -0.508461D-02 -0.704679D-02 0.103651D-01 26 -0.487422D-02 -0.281967D-02 -0.717032D-02 -0.511577D-02 0.840294D-02 27 -0.295890D-02 -0.292276D-02 0.100899D-02 0.104513D-02 0.901613D-03 28 -0.292469D-02 -0.314801D-02 0.593120D-03 0.369802D-03 0.104702D-02 29 0.903062D-03 0.105226D-02 -0.126037D-03 0.231644D-04 -0.983191D-03 30 0.937272D-03 0.827016D-03 -0.541903D-03 -0.652159D-03 -0.837784D-03 31 0.998711D-03 0.587086D-03 0.559240D-03 0.147616D-03 -0.121196D-03 32 0.103292D-02 0.361838D-03 0.143375D-03 -0.527708D-03 0.242108D-04 26 27 28 29 30 26 0.104575D-01 27 0.937753D-03 0.968642D-02 28 0.823702D-03 0.780061D-02 0.100182D-01 29 -0.833989D-03 -0.298769D-02 -0.501240D-02 0.103854D-01 30 -0.948040D-03 -0.487351D-02 -0.279477D-02 0.836065D-02 0.104394D-01 31 -0.532821D-03 -0.219263D-02 -0.433184D-02 -0.504711D-02 -0.718632D-02 32 -0.646872D-03 -0.407845D-02 -0.211421D-02 -0.707182D-02 -0.510758D-02 31 32 31 0.111937D-01 32 0.905445D-02 0.110187D-01 Leave Link 716 at Tue Mar 17 18:09:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000490472 RMS 0.000141524 Search for a local minimum. Step number 11 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00024 0.00150 0.00567 0.00657 0.03939 Eigenvalues --- 0.04485 0.08083 0.09646 0.09751 0.10271 Eigenvalues --- 0.11447 0.11592 0.18311 0.29485 0.29922 Eigenvalues --- 0.31614 0.34395 0.36062 0.36122 0.36136 Eigenvalues --- 0.363171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.31263469D-04. Quintic linear search produced a step of 0.84773. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.133 Iteration 1 RMS(Cart)= 0.02226562 RMS(Int)= 0.00036464 Iteration 2 RMS(Cart)= 0.00037983 RMS(Int)= 0.00000756 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81784 0.00019 0.00002 0.00048 0.00050 2.81834 R2 2.81796 0.00012 0.00003 0.00044 0.00047 2.81843 R3 2.10720 -0.00013 0.00001 -0.00042 -0.00041 2.10679 R4 2.10664 0.00002 -0.00004 -0.00034 -0.00037 2.10626 R5 2.06511 0.00002 0.00013 -0.00002 0.00011 2.06523 R6 2.06376 0.00001 -0.00015 0.00002 -0.00013 2.06363 R7 2.06476 0.00016 -0.00006 0.00005 -0.00001 2.06475 R8 2.06354 0.00010 0.00000 0.00003 0.00003 2.06357 A1 2.02212 -0.00049 -0.00059 -0.00246 -0.00306 2.01907 A2 1.90101 0.00020 -0.00104 0.00031 -0.00073 1.90029 A3 1.91488 0.00006 0.00112 0.00024 0.00136 1.91624 A4 1.91531 0.00002 0.00112 0.00020 0.00132 1.91663 A5 1.90081 0.00022 -0.00093 0.00036 -0.00057 1.90024 A6 1.79618 0.00005 0.00046 0.00186 0.00232 1.79850 A7 2.10530 0.00003 0.00205 -0.00122 0.00083 2.10612 A8 2.10456 0.00004 0.00119 0.00117 0.00235 2.10691 A9 2.06709 -0.00005 -0.00365 0.00067 -0.00299 2.06410 A10 2.10524 -0.00003 -0.00081 -0.00083 -0.00166 2.10358 A11 2.10346 0.00014 0.00002 0.00151 0.00150 2.10496 A12 2.06717 -0.00010 -0.00044 0.00025 -0.00021 2.06696 D1 0.52189 0.00005 0.01643 0.01768 0.03411 0.55599 D2 -2.74140 0.00016 0.01210 0.02369 0.03579 -2.70561 D3 2.69057 -0.00012 0.01663 0.01637 0.03301 2.72358 D4 -0.57272 -0.00001 0.01230 0.02238 0.03469 -0.53803 D5 -1.63874 0.00007 0.01721 0.01885 0.03606 -1.60267 D6 1.38116 0.00018 0.01288 0.02486 0.03774 1.41890 D7 0.53346 -0.00004 0.02395 0.01518 0.03912 0.57258 D8 -2.73981 0.00013 0.01227 0.02355 0.03582 -2.70399 D9 -1.62780 0.00005 0.02487 0.01645 0.04132 -1.58648 D10 1.38212 0.00022 0.01320 0.02483 0.03803 1.42014 D11 2.70139 -0.00014 0.02423 0.01397 0.03820 2.73959 D12 -0.57188 0.00003 0.01256 0.02234 0.03491 -0.53697 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.066510 0.001800 NO RMS Displacement 0.022265 0.001200 NO Predicted change in Energy=-1.992877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:09:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009228 -0.008714 0.002516 2 6 0 1.481895 0.007228 0.026397 3 6 0 -0.670025 1.328362 0.001122 4 1 0 -0.349577 -0.599392 -0.879630 5 1 0 -0.394198 -0.600291 0.865149 6 1 0 2.022762 0.808128 0.536679 7 1 0 2.055106 -0.835026 -0.366740 8 1 0 -0.198712 2.179828 -0.495551 9 1 0 -1.685764 1.446922 0.384089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491400 0.000000 3 C 1.491451 2.525232 0.000000 4 H 1.114864 2.131470 2.143513 0.000000 5 H 1.114585 2.142967 2.131273 1.745350 0.000000 6 H 2.254228 1.092870 2.794381 3.100812 2.816599 7 H 2.254022 1.092025 3.498844 2.470037 2.751679 8 H 2.252486 2.795901 1.092618 2.809687 3.101416 9 H 2.252831 3.497818 1.091993 2.751324 2.467923 6 7 8 9 6 H 0.000000 7 H 1.875411 0.000000 8 H 2.807492 3.766382 0.000000 9 H 3.766233 4.445801 1.876764 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.3518038 9.4063196 8.0809767 Leave Link 202 at Tue Mar 17 18:09:05 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 69.0653714445 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 Tue Mar 17 18:09:07 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 Tue Mar 17 18:09:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:09:10 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= 0.9809 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= -117.832516252940 Leave Link 401 at Tue Mar 17 18:09:12 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= -117.803118428478 DIIS: error= 1.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803118428478 IErMin= 1 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 5.77D-04 BMatP= 5.77D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.162 Goal= None Shift= 0.000 Gap= 0.162 Goal= None Shift= 0.000 GapD= 0.162 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.67D-04 MaxDP=6.65D-03 OVMax= 9.51D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803490389992 Delta-E= -0.000371961514 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803490389992 IErMin= 2 ErrMin= 1.99D-04 ErrMax= 1.99D-04 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 5.77D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.52D-05 MaxDP=1.19D-03 DE=-3.72D-04 OVMax= 3.34D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803511632172 Delta-E= -0.000021242181 Rises=F Damp=F DIIS: error= 7.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803511632172 IErMin= 3 ErrMin= 7.08D-05 ErrMax= 7.08D-05 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.195D+00 0.119D+01 Coeff: 0.256D-02-0.195D+00 0.119D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=3.74D-04 DE=-2.12D-05 OVMax= 8.95D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803512783936 Delta-E= -0.000001151763 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803512783936 IErMin= 4 ErrMin= 3.48D-05 ErrMax= 3.48D-05 EMaxC= 1.00D-01 BMatC= 6.32D-07 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-01-0.183D+00 0.571D+00 0.601D+00 Coeff: 0.111D-01-0.183D+00 0.571D+00 0.601D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.88D-06 MaxDP=1.17D-04 DE=-1.15D-06 OVMax= 1.63D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803527204647 Delta-E= -0.000014420711 Rises=F Damp=F DIIS: error= 6.42D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803527204647 IErMin= 1 ErrMin= 6.42D-06 ErrMax= 6.42D-06 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.88D-06 MaxDP=1.17D-04 DE=-1.44D-05 OVMax= 6.50D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803527210641 Delta-E= -0.000000005995 Rises=F Damp=F DIIS: error= 8.46D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803527210641 IErMin= 1 ErrMin= 6.42D-06 ErrMax= 8.46D-06 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D+00 0.563D+00 Coeff: 0.437D+00 0.563D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.91D-05 DE=-5.99D-09 OVMax= 2.20D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803527216083 Delta-E= -0.000000005441 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803527216083 IErMin= 3 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-01 0.172D+00 0.856D+00 Coeff: -0.277D-01 0.172D+00 0.856D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=4.23D-06 DE=-5.44D-09 OVMax= 5.89D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803527216428 Delta-E= -0.000000000345 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803527216428 IErMin= 4 ErrMin= 2.43D-07 ErrMax= 2.43D-07 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01 0.431D-01 0.280D+00 0.697D+00 Coeff: -0.199D-01 0.431D-01 0.280D+00 0.697D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=1.08D-06 DE=-3.45D-10 OVMax= 1.36D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803527216441 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 9.65D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803527216441 IErMin= 5 ErrMin= 9.65D-08 ErrMax= 9.65D-08 EMaxC= 1.00D-01 BMatC= 6.30D-12 BMatP= 4.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-02-0.911D-02-0.253D-01 0.229D+00 0.808D+00 Coeff: -0.258D-02-0.911D-02-0.253D-01 0.229D+00 0.808D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=3.27D-07 DE=-1.27D-11 OVMax= 8.00D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803527216443 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.27D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803527216443 IErMin= 6 ErrMin= 4.27D-08 ErrMax= 4.27D-08 EMaxC= 1.00D-01 BMatC= 7.01D-13 BMatP= 6.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-02-0.101D-01-0.537D-01-0.382D-01 0.253D+00 0.847D+00 Coeff: 0.232D-02-0.101D-01-0.537D-01-0.382D-01 0.253D+00 0.847D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=1.82D-07 DE=-2.07D-12 OVMax= 3.37D-07 SCF Done: E(UB+HF-LYP) = -117.803527216 A.U. after 10 cycles Convg = 0.9995D-08 -V/T = 2.0085 S**2 = 0.9795 KE= 1.168075997328D+02 PE=-4.102634416578D+02 EE= 1.065869432641D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9795, after 0.0515 Leave Link 502 at Tue Mar 17 18:09:28 2009, MaxMem= 157286400 cpu: 14.8 (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 Tue Mar 17 18:09:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 18:09:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 18:09:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 18:10:32 2009, MaxMem= 157286400 cpu: 56.9 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.17D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:11:28 2009, MaxMem= 157286400 cpu: 54.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 18:11:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 18:11:31 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 Tue Mar 17 18:12:26 2009, MaxMem= 157286400 cpu: 53.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.62866969D-02-1.39305797D-01-5.15412568D-03 Polarizability= 3.87393444D+01-3.60699061D+00 3.50142871D+01 -1.60464051D+00 1.09589555D+00 2.43413582D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000430410 -0.000721425 0.000073258 2 6 0.000386909 0.000128220 0.000372805 3 6 -0.000011981 -0.000135654 -0.000560476 4 1 0.000009101 0.000277308 0.000008747 5 1 0.000185075 0.000030258 0.000076264 6 1 -0.000200316 0.000134402 0.000011503 7 1 -0.000060717 -0.000058257 -0.000253072 8 1 0.000129378 0.000182207 0.000043656 9 1 -0.000007039 0.000162940 0.000227315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721425 RMS 0.000252871 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.476035D+00 2 -0.162116D-02 0.474583D+00 3 -0.189507D-02 0.842618D-03 0.450821D+00 4 -0.235497D+00 0.933424D-03 -0.986663D-02 0.542102D+00 5 -0.340683D-02 -0.689858D-01 -0.143576D-01 -0.133809D-01 0.496674D+00 6 -0.243265D-02 -0.184617D-01 -0.484452D-01 0.171653D-01 0.243747D+00 7 -0.102216D+00 0.642275D-01 0.935106D-02 -0.228467D-01 0.323462D-01 8 0.679253D-01 -0.202690D+00 0.126589D-01 0.554941D-02 -0.351374D-02 9 0.162189D-01 0.818997D-02 -0.479320D-01 0.356774D-03 -0.433128D-02 10 -0.590679D-01 -0.298253D-01 -0.560199D-01 -0.152067D-01 -0.198258D-01 11 -0.395384D-01 -0.991205D-01 -0.102974D+00 -0.182787D-02 -0.642639D-03 12 -0.620721D-01 -0.928495D-01 -0.185128D+00 0.119086D-02 -0.215451D-03 13 -0.647607D-01 -0.445918D-01 0.673974D-01 -0.198908D-01 -0.130032D-01 14 -0.344186D-01 -0.100076D+00 0.981045D-01 -0.466866D-02 0.450127D-03 15 0.558247D-01 0.989183D-01 -0.178972D+00 0.549382D-02 -0.220485D-02 16 -0.750350D-02 -0.185582D-01 -0.141225D-01 -0.121030D+00 -0.102340D+00 17 0.361196D-02 0.132923D-02 -0.142593D-02 -0.104155D+00 -0.200625D+00 18 0.243308D-02 0.329425D-02 0.467086D-02 -0.690470D-01 -0.123092D+00 19 -0.713368D-02 0.230175D-01 0.822401D-02 -0.130258D+00 0.116424D+00 20 -0.470602D-02 0.432852D-02 0.183497D-02 0.119301D+00 -0.220567D+00 21 -0.434207D-02 0.399280D-03 0.109114D-03 0.534075D-01 -0.100669D+00 22 0.556004D-02 0.103595D-01 -0.500840D-02 0.226521D-02 0.566872D-03 23 -0.119711D-01 -0.120751D-01 0.131084D-01 -0.216172D-02 0.192209D-02 24 -0.202767D-02 -0.402412D-02 0.478496D-02 0.875450D-03 0.105526D-02 25 -0.541700D-02 -0.394151D-02 0.194006D-02 0.362483D-03 0.262020D-02 26 0.241248D-01 0.270625D-02 -0.779201D-02 0.410727D-03 -0.471227D-02 27 -0.170710D-02 0.369084D-02 0.909214D-04 0.423796D-03 0.680248D-04 6 7 8 9 10 6 0.183761D+00 7 0.440829D-02 0.521102D+00 8 0.158596D-02 -0.209078D-01 0.525232D+00 9 0.216009D-02 -0.206815D+00 -0.121023D+00 0.177010D+00 10 -0.240460D-01 0.319343D-02 0.707989D-02 0.943395D-02 0.720367D-01 11 -0.179123D-02 -0.103195D-02 -0.223219D-01 -0.176530D-01 0.385747D-01 12 -0.464295D-03 0.440419D-02 -0.443429D-02 0.319380D-02 0.633502D-01 13 0.192639D-01 0.521948D-02 0.873038D-02 -0.906840D-02 0.369776D-02 14 -0.521951D-03 -0.989846D-02 -0.213961D-01 0.217176D-01 0.373825D-02 15 0.358083D-02 0.589199D-03 -0.133416D-02 -0.123656D-03 0.765687D-02 16 -0.668893D-01 0.260538D-02 -0.195772D-02 0.243302D-03 -0.540981D-02 17 -0.118893D+00 0.780505D-03 0.153959D-02 0.788799D-03 0.212359D-03 18 -0.843900D-01 -0.497585D-03 -0.123902D-02 -0.300527D-03 -0.864784D-04 19 0.525182D-01 -0.490325D-02 -0.229279D-02 0.149999D-02 0.148388D-02 20 -0.103531D+00 -0.532812D-04 0.556514D-03 0.213998D-03 0.294236D-03 21 -0.562161D-01 0.615915D-04 -0.482459D-03 0.294454D-03 0.495905D-03 22 -0.537187D-03 -0.101766D+00 -0.956977D-01 0.741945D-01 -0.950537D-04 23 -0.585113D-03 -0.939357D-01 -0.224120D+00 0.111155D+00 -0.321127D-04 24 -0.276298D-03 0.772685D-01 0.115461D+00 -0.807674D-01 0.200311D-04 25 0.549439D-03 -0.300389D+00 0.315710D-01 0.113935D+00 -0.632274D-03 26 -0.154886D-02 0.284730D-01 -0.532869D-01 0.942214D-03 -0.216252D-03 27 0.290263D-03 0.111229D+00 -0.119219D-02 -0.535351D-01 -0.804651D-03 11 12 13 14 15 11 0.114999D+00 12 0.108767D+00 0.206744D+00 13 0.339540D-02 -0.691143D-02 0.771727D-01 14 0.731919D-02 -0.115491D-01 0.433335D-01 0.117211D+00 15 0.122095D-01 -0.245659D-01 -0.693318D-01 -0.107371D+00 0.199899D+00 16 -0.588377D-03 0.315523D-03 -0.885668D-03 -0.417121D-03 0.125987D-03 17 0.710339D-03 0.959788D-03 0.306292D-03 0.536307D-04 0.195726D-03 18 -0.424379D-03 0.323302D-03 -0.496260D-03 -0.289672D-03 -0.104861D-02 19 -0.866443D-05 -0.302609D-03 -0.697588D-03 -0.287586D-03 0.521224D-03 20 0.416466D-03 0.847789D-04 0.281523D-03 -0.610025D-03 0.138703D-03 21 0.110728D-02 0.785882D-03 -0.453127D-03 0.642206D-03 0.126389D-03 22 0.701319D-03 -0.871680D-04 -0.376375D-03 0.278181D-02 -0.648955D-03 23 -0.673501D-03 -0.212458D-03 0.200864D-02 -0.433776D-02 -0.783704D-03 24 0.645442D-03 -0.993242D-03 0.388023D-03 0.185081D-03 0.359654D-03 25 0.323824D-03 0.112482D-03 0.521228D-03 -0.163111D-03 -0.231104D-03 26 -0.686522D-03 -0.550748D-03 -0.460703D-03 0.138599D-02 0.231875D-03 27 0.113082D-03 0.103756D-03 -0.788278D-03 -0.917188D-03 0.744284D-03 16 17 18 19 20 16 0.123614D+00 17 0.111190D+00 0.206278D+00 18 0.736213D-01 0.126091D+00 0.822509D-01 19 0.861481D-02 -0.116699D-01 -0.578518D-02 0.133384D+00 20 0.118931D-01 -0.943314D-02 -0.494064D-02 -0.126836D+00 0.224942D+00 21 0.708629D-02 -0.791801D-02 -0.116329D-02 -0.562288D-01 0.106651D+00 22 -0.182228D-03 -0.250757D-03 -0.239231D-03 0.987176D-04 -0.674789D-04 23 0.631933D-03 0.113941D-04 0.384867D-03 0.108529D-03 0.227400D-03 24 -0.443025D-03 0.395417D-04 -0.162940D-03 -0.143153D-03 -0.181613D-03 25 0.177175D-03 -0.250808D-04 0.972604D-04 -0.588173D-03 -0.106894D-03 26 0.146999D-03 0.136452D-03 0.215868D-03 0.154490D-02 0.138870D-03 27 0.623877D-04 0.161900D-03 -0.179692D-03 -0.303719D-03 -0.269702D-03 21 22 23 24 25 21 0.550899D-01 22 -0.111708D-03 0.100309D+00 23 -0.128297D-03 0.100808D+00 0.234145D+00 24 -0.179071D-03 -0.775759D-01 -0.120383D+00 0.782050D-01 25 0.843482D-04 -0.581296D-02 0.454312D-02 0.163780D-02 0.311778D+00 26 0.397931D-03 -0.192019D-01 0.490059D-02 0.720314D-02 -0.348215D-01 27 0.115277D-02 0.100140D-01 -0.255535D-02 -0.970690D-03 -0.118126D+00 26 27 26 0.494175D-01 27 0.900588D-03 0.523034D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.313839D+00 2 0.117277D-01 0.313791D+00 3 0.634756D-02 0.149408D-01 0.302717D+00 4 0.149863D-01 0.630626D-02 0.516273D-02 0.303134D+00 5 0.171539D-02 -0.276230D-03 -0.266943D-04 0.944658D-04 0.359958D+00 6 0.115278D-02 0.307846D-03 0.666136D-03 0.192305D-03 -0.743255D-04 7 -0.284011D-03 0.176506D-02 0.954835D-04 -0.405983D-04 0.347102D-03 8 0.297721D-03 0.117161D-02 0.193386D-03 0.683038D-03 -0.576098D-04 9 0.162699D-01 0.162614D-01 -0.523030D-02 -0.521599D-02 -0.359329D-02 10 0.897686D-02 -0.158903D-01 0.398507D-02 -0.117495D-02 0.359687D-02 11 0.747061D-02 -0.144309D-01 -0.216816D-02 0.201550D-02 0.741311D-03 12 -0.144295D-01 0.744185D-02 0.192664D-02 -0.216643D-02 -0.223211D-03 13 -0.158233D-01 0.904037D-02 -0.116567D-02 0.389269D-02 0.906551D-03 14 -0.493410D-02 -0.489149D-02 0.368167D-02 0.367994D-02 -0.115582D-02 15 0.847441D-02 -0.459590D-02 0.321210D-02 0.367259D-03 0.400726D-02 16 0.888050D-02 0.434624D-02 -0.226709D-02 0.690768D-03 -0.104423D-01 17 -0.173087D-01 0.336176D-03 -0.906488D-03 -0.100402D-02 0.649036D-02 18 -0.462932D-02 0.849571D-02 0.342361D-03 0.326793D-02 0.536023D-03 19 0.438262D-02 0.900705D-02 0.702691D-03 -0.231037D-02 0.122035D-05 20 0.343811D-03 -0.174103D-01 -0.988458D-03 -0.911199D-03 -0.536666D-03 21 -0.779672D-03 0.646449D-03 -0.273324D-02 0.325842D-02 -0.859909D-03 22 -0.150381D-02 0.152388D-02 -0.241430D-02 0.372359D-02 0.129722D-03 23 -0.678935D-03 0.967796D-02 -0.791828D-03 -0.444807D-02 -0.890292D-03 24 -0.140307D-02 0.105554D-01 -0.472885D-03 -0.398290D-02 0.993387D-04 25 0.207888D-02 -0.119200D-01 0.454142D-02 0.317685D-03 0.238926D-04 26 0.135474D-02 -0.110426D-01 0.486036D-02 0.782852D-03 0.101352D-02 27 0.570131D-03 -0.942425D-03 0.330971D-02 -0.277000D-02 0.110268D-02 28 0.144455D-02 -0.147209D-02 0.372825D-02 -0.243452D-02 0.106651D-02 29 -0.119289D-01 0.202438D-02 0.330027D-03 0.451173D-02 -0.830875D-03 30 -0.110545D-01 0.149471D-02 0.748562D-03 0.484720D-02 -0.867038D-03 31 0.969681D-02 -0.808130D-03 -0.439752D-02 -0.774223D-03 0.171026D-03 32 0.105712D-01 -0.133780D-02 -0.397899D-02 -0.438752D-03 0.134864D-03 6 7 8 9 10 6 0.360878D+00 7 -0.530657D-04 0.360510D+00 8 0.172754D-03 -0.137902D-03 0.360942D+00 9 0.468354D-02 -0.359571D-02 0.471203D-02 0.117847D+00 10 -0.220863D-02 0.913320D-03 -0.178066D-02 -0.410482D-01 0.561868D-01 11 -0.820497D-03 -0.238812D-03 -0.860550D-03 -0.352770D-01 0.167886D-02 12 -0.852222D-03 0.710483D-03 -0.821006D-03 -0.352911D-01 -0.227457D-01 13 -0.175182D-02 0.363381D-02 -0.220691D-02 -0.410535D-01 0.210208D-01 14 0.464690D-03 -0.114991D-02 0.469323D-03 0.239158D-01 -0.119854D-01 15 -0.103059D-01 0.534236D-03 -0.575693D-03 -0.109264D-01 0.978053D-02 16 0.357817D-02 0.228554D-05 0.912852D-03 0.125674D-01 -0.834862D-02 17 0.678028D-02 -0.536791D-03 -0.341616D-03 -0.173298D-02 -0.137920D-02 18 -0.590484D-03 0.407233D-02 -0.102743D-01 -0.109872D-01 0.360439D-02 19 0.930660D-03 -0.104116D-01 0.360546D-02 0.126111D-01 -0.444159D-02 20 -0.345695D-03 0.641208D-02 0.673427D-02 -0.172310D-02 0.926114D-03 21 -0.415277D-03 0.113057D-02 -0.462295D-03 0.877103D-03 0.379588D-02 22 0.565470D-03 0.109131D-02 -0.529687D-03 -0.150347D-03 0.422323D-02 23 0.117298D-03 0.160045D-03 0.481275D-03 0.762765D-02 -0.112034D-01 24 0.109804D-02 0.120781D-03 0.413882D-03 0.660020D-02 -0.107761D-01 25 -0.921773D-03 -0.839524D-03 -0.347215D-03 -0.395928D-02 0.514311D-02 26 0.589739D-04 -0.878788D-03 -0.414607D-03 -0.498673D-02 0.557046D-02 27 -0.464372D-03 -0.940909D-03 -0.492988D-03 0.894550D-03 0.119899D-01 28 -0.539253D-03 0.189005D-03 0.594912D-03 -0.106291D-03 0.128384D-01 29 -0.334939D-03 -0.367806D-04 -0.984724D-03 -0.400158D-02 -0.138229D-01 30 -0.409821D-03 0.109313D-02 0.103176D-03 -0.500242D-02 -0.129744D-01 31 0.480596D-03 -0.963498D-03 0.495556D-04 0.762121D-02 0.965910D-03 32 0.405714D-03 0.166416D-03 0.113746D-02 0.662037D-02 0.181446D-02 11 12 13 14 15 11 0.518316D-01 12 0.183445D-01 0.517826D-01 13 -0.228199D-01 0.166683D-02 0.563001D-01 14 -0.106232D-01 -0.106330D-01 -0.120153D-01 0.210162D-01 15 0.227973D-02 -0.112647D-02 0.354668D-02 -0.262136D-02 0.747566D-01 16 -0.273291D-02 -0.590852D-03 -0.440315D-02 0.234408D-02 -0.411684D-01 17 0.423256D-03 0.171882D-02 0.933521D-03 0.278272D-03 -0.333095D-01 18 -0.111798D-02 0.220097D-02 0.985094D-02 -0.261108D-02 0.935236D-03 19 -0.623094D-03 -0.269300D-02 -0.835928D-02 0.233625D-02 -0.147009D-02 20 0.173795D-02 0.452951D-03 -0.142922D-02 0.276045D-03 0.524180D-03 21 -0.487366D-02 -0.117664D-01 0.120543D-01 -0.316276D-03 0.455036D-03 22 -0.514029D-02 -0.116344D-01 0.128795D-01 -0.287692D-03 0.941764D-03 23 -0.514968D-02 0.126727D-01 0.996994D-03 -0.655055D-02 -0.117584D-02 24 -0.541631D-02 0.128047D-01 0.182222D-02 -0.652197D-02 -0.689108D-03 25 0.990391D-02 -0.242950D-02 -0.138692D-01 0.647544D-02 0.206208D-02 26 0.963728D-02 -0.229751D-02 -0.130440D-01 0.650402D-02 0.254881D-02 27 -0.117535D-01 -0.483367D-02 0.376926D-02 -0.299942D-03 0.214674D-02 28 -0.116472D-01 -0.513996D-02 0.420622D-02 -0.268386D-03 0.209386D-02 29 -0.242372D-02 0.990561D-02 0.515611D-02 0.645073D-02 -0.181456D-02 30 -0.231751D-02 0.959932D-02 0.559307D-02 0.648228D-02 -0.186743D-02 31 0.127173D-01 -0.511536D-02 -0.112381D-01 -0.655019D-02 -0.960251D-05 32 0.128235D-01 -0.542165D-02 -0.108011D-01 -0.651863D-02 -0.624784D-04 16 17 18 19 20 16 0.752771D-01 17 -0.338903D-01 0.667465D-01 18 -0.147829D-02 0.534822D-03 0.749698D-01 19 0.279094D-02 -0.131645D-02 -0.412939D-01 0.754969D-01 20 -0.130375D-02 0.780188D-03 -0.333152D-01 -0.339159D-01 0.666426D-01 21 -0.801422D-03 0.153008D-03 0.220023D-02 -0.144367D-02 -0.744667D-03 22 -0.957839D-03 0.226996D-03 0.215546D-02 -0.149012D-02 -0.685315D-03 23 0.918680D-03 0.406120D-04 -0.632444D-04 0.684189D-03 -0.662254D-03 24 0.762263D-03 0.114600D-03 -0.108009D-03 0.637736D-03 -0.602902D-03 25 -0.212502D-02 -0.140053D-03 -0.182236D-02 0.779646D-03 0.104813D-02 26 -0.228144D-02 -0.660652D-04 -0.186712D-02 0.733194D-03 0.110748D-02 27 -0.142735D-02 -0.710241D-03 0.368706D-03 -0.814830D-03 0.218183D-03 28 -0.145001D-02 -0.662749D-03 0.968662D-03 -0.919939D-03 0.196872D-03 29 0.781338D-03 0.103975D-02 0.201536D-02 -0.215993D-02 -0.958570D-04 30 0.758678D-03 0.108724D-02 0.261531D-02 -0.226504D-02 -0.117168D-03 31 0.641809D-03 -0.668301D-03 -0.123672D-02 0.882864D-03 0.991580D-04 32 0.619148D-03 -0.620809D-03 -0.636768D-03 0.777755D-03 0.778467D-04 21 22 23 24 25 21 0.979858D-02 22 0.789837D-02 0.999793D-02 23 -0.215776D-02 -0.429464D-02 0.112745D-01 24 -0.405797D-02 -0.219508D-02 0.913760D-02 0.110005D-01 25 -0.304111D-02 -0.505623D-02 -0.502695D-02 -0.704208D-02 0.104395D-01 26 -0.494131D-02 -0.295667D-02 -0.716383D-02 -0.517919D-02 0.842436D-02 27 -0.297110D-02 -0.292902D-02 0.100048D-02 0.104257D-02 0.912590D-03 28 -0.292419D-02 -0.315597D-02 0.588578D-03 0.356800D-03 0.104031D-02 29 0.905450D-03 0.104082D-02 -0.923336D-04 0.430372D-04 -0.101364D-02 30 0.952362D-03 0.813869D-03 -0.504237D-03 -0.642730D-03 -0.885918D-03 31 0.981289D-03 0.579059D-03 0.585183D-03 0.182952D-03 -0.872630D-04 32 0.102820D-02 0.352107D-03 0.173279D-03 -0.502815D-03 0.404552D-04 26 27 28 29 30 26 0.104090D-01 27 0.954675D-03 0.983042D-02 28 0.808529D-03 0.785551D-02 0.100168D-01 29 -0.878266D-03 -0.297256D-02 -0.508058D-02 0.104808D-01 30 -0.102441D-02 -0.494746D-02 -0.291933D-02 0.837281D-02 0.104009D-01 31 -0.489494D-03 -0.211601D-02 -0.433411D-02 -0.497092D-02 -0.718902D-02 32 -0.635639D-03 -0.409092D-02 -0.217286D-02 -0.707895D-02 -0.516089D-02 31 32 31 0.113398D-01 32 0.912168D-02 0.110397D-01 Leave Link 716 at Tue Mar 17 18:12:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000574498 RMS 0.000180788 Search for a local minimum. Step number 12 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.99D-01 RLast= 1.27D-01 DXMaxT set to 1.00D-01 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.393 Quintic linear search produced a step of 0.78694. Iteration 1 RMS(Cart)= 0.01751148 RMS(Int)= 0.00022562 Iteration 2 RMS(Cart)= 0.00023503 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81834 0.00013 0.00039 0.00000 0.00039 2.81873 R2 2.81843 0.00014 0.00037 0.00000 0.00037 2.81881 R3 2.10679 -0.00016 -0.00032 0.00000 -0.00032 2.10646 R4 2.10626 -0.00002 -0.00030 0.00000 -0.00030 2.10597 R5 2.06523 0.00001 0.00009 0.00000 0.00009 2.06531 R6 2.06363 0.00010 -0.00010 0.00000 -0.00010 2.06352 R7 2.06475 0.00018 -0.00001 0.00000 -0.00001 2.06474 R8 2.06357 0.00010 0.00002 0.00000 0.00002 2.06359 A1 2.01907 -0.00057 -0.00241 0.00000 -0.00241 2.01666 A2 1.90029 0.00030 -0.00057 0.00000 -0.00057 1.89971 A3 1.91624 -0.00001 0.00107 0.00000 0.00107 1.91730 A4 1.91663 -0.00004 0.00104 0.00000 0.00104 1.91767 A5 1.90024 0.00034 -0.00045 0.00000 -0.00045 1.89979 A6 1.79850 0.00005 0.00183 0.00000 0.00183 1.80033 A7 2.10612 -0.00023 0.00065 0.00000 0.00065 2.10677 A8 2.10691 -0.00002 0.00185 0.00000 0.00185 2.10876 A9 2.06410 0.00026 -0.00235 0.00000 -0.00235 2.06175 A10 2.10358 -0.00004 -0.00130 0.00000 -0.00131 2.10228 A11 2.10496 0.00015 0.00118 0.00000 0.00118 2.10614 A12 2.06696 -0.00008 -0.00017 0.00000 -0.00017 2.06678 D1 0.55599 0.00006 0.02684 0.00000 0.02684 0.58283 D2 -2.70561 0.00020 0.02816 0.00000 0.02816 -2.67745 D3 2.72358 -0.00018 0.02598 0.00000 0.02598 2.74955 D4 -0.53803 -0.00004 0.02730 0.00000 0.02730 -0.51074 D5 -1.60267 0.00004 0.02838 0.00000 0.02838 -1.57429 D6 1.41890 0.00018 0.02970 0.00000 0.02970 1.44860 D7 0.57258 -0.00006 0.03079 0.00000 0.03078 0.60336 D8 -2.70399 0.00017 0.02819 0.00000 0.02819 -2.67580 D9 -1.58648 0.00001 0.03252 0.00000 0.03252 -1.55396 D10 1.42014 0.00024 0.02993 0.00000 0.02993 1.45007 D11 2.73959 -0.00021 0.03006 0.00000 0.03006 2.76966 D12 -0.53697 0.00001 0.02747 0.00000 0.02747 -0.50950 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.051513 0.001800 NO RMS Displacement 0.017511 0.001200 NO Predicted change in Energy=-1.095315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:12:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010056 -0.009653 0.002577 2 6 0 1.481189 0.007810 0.030414 3 6 0 -0.669050 1.328526 -0.001799 4 1 0 -0.346802 -0.600783 -0.880434 5 1 0 -0.397821 -0.599149 0.865179 6 1 0 2.020300 0.795757 0.562360 7 1 0 2.058281 -0.821624 -0.383596 8 1 0 -0.208109 2.171070 -0.522811 9 1 0 -1.675672 1.455091 0.402143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491607 0.000000 3 C 1.491648 2.523660 0.000000 4 H 1.114693 2.131099 2.144313 0.000000 5 H 1.114429 2.143808 2.130997 1.746359 0.000000 6 H 2.254859 1.092917 2.799058 3.104054 2.807984 7 H 2.255314 1.091970 3.493887 2.465774 2.764303 8 H 2.251845 2.799907 1.092612 2.798267 3.104291 9 H 2.253753 3.492646 1.092005 2.763606 2.463170 6 7 8 9 6 H 0.000000 7 H 1.874085 0.000000 8 H 2.834588 3.756610 0.000000 9 H 3.757739 4.443334 1.876674 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.2374724 9.4027884 8.0955209 Leave Link 202 at Tue Mar 17 18:12:32 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 69.0635412047 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 Tue Mar 17 18:12:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 18:12:36 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:12:38 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= 0.9795 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= -117.832551161932 Leave Link 401 at Tue Mar 17 18:12:40 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= -117.803279235195 DIIS: error= 8.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803279235195 IErMin= 1 ErrMin= 8.93D-04 ErrMax= 8.93D-04 EMaxC= 1.00D-01 BMatC= 3.57D-04 BMatP= 3.57D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.89D-04 MaxDP=5.13D-03 OVMax= 7.47D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803509559752 Delta-E= -0.000230324557 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803509559752 IErMin= 2 ErrMin= 1.58D-04 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 3.57D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.70D-05 MaxDP=9.75D-04 DE=-2.30D-04 OVMax= 2.56D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803522758582 Delta-E= -0.000013198830 Rises=F Damp=F DIIS: error= 5.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803522758582 IErMin= 3 ErrMin= 5.34D-05 ErrMax= 5.34D-05 EMaxC= 1.00D-01 BMatC= 8.17D-07 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-02-0.197D+00 0.119D+01 Coeff: 0.278D-02-0.197D+00 0.119D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=2.99D-04 DE=-1.32D-05 OVMax= 6.87D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803523477135 Delta-E= -0.000000718553 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803523477135 IErMin= 4 ErrMin= 2.56D-05 ErrMax= 2.56D-05 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 8.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01-0.181D+00 0.567D+00 0.603D+00 Coeff: 0.110D-01-0.181D+00 0.567D+00 0.603D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=9.37D-05 DE=-7.19D-07 OVMax= 1.26D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803538192839 Delta-E= -0.000014715704 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803538192839 IErMin= 1 ErrMin= 5.75D-06 ErrMax= 5.75D-06 EMaxC= 1.00D-01 BMatC= 2.50D-08 BMatP= 2.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=9.37D-05 DE=-1.47D-05 OVMax= 6.50D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803538199043 Delta-E= -0.000000006204 Rises=F Damp=F DIIS: error= 6.42D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803538199043 IErMin= 1 ErrMin= 5.75D-06 ErrMax= 6.42D-06 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 2.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D+00 0.606D+00 Coeff: 0.394D+00 0.606D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.66D-07 MaxDP=1.60D-05 DE=-6.20D-09 OVMax= 1.88D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803538202297 Delta-E= -0.000000003254 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803538202297 IErMin= 3 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-01 0.231D+00 0.797D+00 Coeff: -0.281D-01 0.231D+00 0.797D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=4.50D-06 DE=-3.25D-09 OVMax= 5.34D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803538202690 Delta-E= -0.000000000393 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803538202690 IErMin= 4 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 2.91D-11 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.646D-01 0.260D+00 0.692D+00 Coeff: -0.170D-01 0.646D-01 0.260D+00 0.692D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.75D-08 MaxDP=9.10D-07 DE=-3.93D-10 OVMax= 1.14D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803538202698 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 8.01D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803538202698 IErMin= 5 ErrMin= 8.01D-08 ErrMax= 8.01D-08 EMaxC= 1.00D-01 BMatC= 4.20D-12 BMatP= 2.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02-0.841D-02-0.180D-01 0.229D+00 0.799D+00 Coeff: -0.178D-02-0.841D-02-0.180D-01 0.229D+00 0.799D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=2.58D-07 DE=-8.33D-12 OVMax= 6.13D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803538202700 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.52D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803538202700 IErMin= 6 ErrMin= 3.52D-08 ErrMax= 3.52D-08 EMaxC= 1.00D-01 BMatC= 4.70D-13 BMatP= 4.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.131D-01-0.471D-01-0.359D-01 0.249D+00 0.845D+00 Coeff: 0.205D-02-0.131D-01-0.471D-01-0.359D-01 0.249D+00 0.845D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.18D-09 MaxDP=1.43D-07 DE=-1.42D-12 OVMax= 2.57D-07 SCF Done: E(UB+HF-LYP) = -117.803538203 A.U. after 10 cycles Convg = 0.8184D-08 -V/T = 2.0085 S**2 = 0.9782 KE= 1.168074075138D+02 PE=-4.102596431656D+02 EE= 1.065851562444D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9782, after 0.0513 Leave Link 502 at Tue Mar 17 18:12:57 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 Tue Mar 17 18:12:59 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 Tue Mar 17 18:13:01 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 Tue Mar 17 18:13:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 18:14:02 2009, MaxMem= 157286400 cpu: 56.7 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.88D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:15:00 2009, MaxMem= 157286400 cpu: 56.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 18:15:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 18:15:04 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 Tue Mar 17 18:15:56 2009, MaxMem= 157286400 cpu: 50.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.63684994D-02-1.39047755D-01-5.99340570D-03 Polarizability= 3.87492404D+01-3.72786304D+00 3.48907584D+01 -1.65070802D+00 1.11691622D+00 2.45768274D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000456379 -0.000801182 0.000144098 2 6 0.000614079 0.000119101 0.000476718 3 6 -0.000054052 -0.000139006 -0.000717094 4 1 -0.000038685 0.000346675 0.000014920 5 1 0.000279152 0.000015759 0.000061201 6 1 -0.000392117 0.000240884 0.000018429 7 1 -0.000138415 -0.000160809 -0.000344527 8 1 0.000177472 0.000206746 0.000089303 9 1 0.000008946 0.000171833 0.000256951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801182 RMS 0.000321077 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.474540D+00 2 -0.961362D-03 0.473939D+00 3 -0.232700D-02 0.989748D-03 0.454028D+00 4 -0.235300D+00 0.256540D-03 -0.106761D-01 0.542271D+00 5 -0.361112D-02 -0.679204D-01 -0.148441D-01 -0.143997D-01 0.483010D+00 6 -0.250349D-02 -0.187865D-01 -0.493602D-01 0.169357D-01 0.251145D+00 7 -0.100911D+00 0.645634D-01 0.952099D-02 -0.227620D-01 0.320545D-01 8 0.676726D-01 -0.202752D+00 0.134939D-01 0.577140D-02 -0.348973D-02 9 0.164877D-01 0.841662D-02 -0.488982D-01 0.331719D-03 -0.423052D-02 10 -0.586130D-01 -0.294845D-01 -0.553308D-01 -0.151047D-01 -0.198450D-01 11 -0.394515D-01 -0.994883D-01 -0.103186D+00 -0.177117D-02 -0.669477D-03 12 -0.616686D-01 -0.928768D-01 -0.185978D+00 0.123881D-02 -0.342731D-03 13 -0.652421D-01 -0.450665D-01 0.679361D-01 -0.199349D-01 -0.127740D-01 14 -0.345923D-01 -0.998156D-01 0.976205D-01 -0.465364D-02 0.466843D-03 15 0.560746D-01 0.986226D-01 -0.179500D+00 0.555090D-02 -0.222985D-02 16 -0.742826D-02 -0.182617D-01 -0.146528D-01 -0.120531D+00 -0.100173D+00 17 0.352771D-02 0.109992D-02 -0.143275D-02 -0.101923D+00 -0.194421D+00 18 0.249055D-02 0.337428D-02 0.452435D-02 -0.715327D-01 -0.126133D+00 19 -0.716204D-02 0.225395D-01 0.868460D-02 -0.131281D+00 0.115631D+00 20 -0.457541D-02 0.445451D-02 0.189011D-02 0.118411D+00 -0.214290D+00 21 -0.471990D-02 0.355807D-03 0.267821D-03 0.567942D-01 -0.104424D+00 22 0.530202D-02 0.101025D-01 -0.525992D-02 0.229021D-02 0.563395D-03 23 -0.118333D-01 -0.120752D-01 0.136950D-01 -0.213650D-02 0.195382D-02 24 -0.203862D-02 -0.412676D-02 0.465199D-02 0.901105D-03 0.105186D-02 25 -0.518535D-02 -0.368787D-02 0.210487D-02 0.352263D-03 0.255417D-02 26 0.238248D-01 0.255750D-02 -0.822667D-02 0.445357D-03 -0.464054D-02 27 -0.179517D-02 0.403104D-02 0.264413D-03 0.456310D-03 0.783313D-05 6 7 8 9 10 6 0.196879D+00 7 0.431987D-02 0.511196D+00 8 0.156719D-02 -0.268642D-01 0.521096D+00 9 0.219230D-02 -0.214148D+00 -0.124894D+00 0.190750D+00 10 -0.244084D-01 0.308165D-02 0.707276D-02 0.952634D-02 0.717142D-01 11 -0.180888D-02 -0.835269D-03 -0.222213D-01 -0.177546D-01 0.381906D-01 12 -0.723288D-03 0.444244D-02 -0.449689D-02 0.320929D-02 0.628592D-01 13 0.193371D-01 0.520353D-02 0.872749D-02 -0.921120D-02 0.364305D-02 14 -0.565309D-03 -0.100162D-01 -0.213081D-01 0.220535D-01 0.384321D-02 15 0.363179D-02 0.711440D-03 -0.132937D-02 -0.369294D-03 0.773269D-02 16 -0.694226D-01 0.262458D-02 -0.193535D-02 0.249809D-03 -0.546761D-02 17 -0.121968D+00 0.767496D-03 0.157278D-02 0.839691D-03 0.174185D-03 18 -0.911790D-01 -0.489079D-03 -0.126103D-02 -0.284848D-03 -0.493643D-04 19 0.557925D-01 -0.483431D-02 -0.222091D-02 0.154812D-02 0.151416D-02 20 -0.107350D+00 -0.827814D-04 0.551987D-03 0.266640D-03 0.283931D-03 21 -0.614160D-01 0.132282D-03 -0.493262D-03 0.238148D-03 0.488676D-03 22 -0.575305D-03 -0.985452D-01 -0.919608D-01 0.762118D-01 -0.589649D-04 23 -0.615224D-03 -0.902426D-01 -0.220070D+00 0.115266D+00 -0.603740D-04 24 -0.258355D-03 0.793422D-01 0.119672D+00 -0.882077D-01 0.104207D-04 25 0.524563D-03 -0.295053D+00 0.337371D-01 0.119004D+00 -0.708789D-03 26 -0.161799D-02 0.306556D-01 -0.533806D-01 0.357811D-04 -0.174896D-03 27 0.233971D-03 0.116168D+00 -0.225906D-02 -0.586293D-01 -0.828786D-03 11 12 13 14 15 11 0.115240D+00 12 0.109088D+00 0.207430D+00 13 0.344678D-02 -0.685065D-02 0.777537D-01 14 0.734303D-02 -0.115771D-01 0.434922D-01 0.116905D+00 15 0.122085D-01 -0.243374D-01 -0.698763D-01 -0.107140D+00 0.200220D+00 16 -0.566777D-03 0.271938D-03 -0.771329D-03 -0.398598D-03 0.151735D-03 17 0.744583D-03 0.921075D-03 0.314644D-03 0.831893D-04 0.211562D-03 18 -0.423123D-03 0.425420D-03 -0.534580D-03 -0.310540D-03 -0.966004D-03 19 0.119120D-04 -0.278138D-03 -0.819707D-03 -0.269343D-03 0.517652D-03 20 0.407326D-03 0.963391D-04 0.234601D-03 -0.688474D-03 0.179739D-03 21 0.110811D-02 0.804226D-03 -0.414215D-03 0.683343D-03 0.881783D-04 22 0.672802D-03 -0.879420D-04 -0.348913D-03 0.278277D-02 -0.629368D-03 23 -0.547839D-03 -0.243469D-03 0.208172D-02 -0.440039D-02 -0.725276D-03 24 0.702353D-03 -0.892403D-03 0.407285D-03 0.141124D-03 0.474682D-03 25 0.302621D-03 0.730018D-04 0.516595D-03 -0.188066D-03 -0.233360D-03 26 -0.808442D-03 -0.568837D-03 -0.456880D-03 0.141418D-02 0.202397D-03 27 0.650003D-04 0.615213D-04 -0.793587D-03 -0.905228D-03 0.757921D-03 16 17 18 19 20 16 0.122984D+00 17 0.108847D+00 0.199926D+00 18 0.763323D-01 0.129406D+00 0.893195D-01 19 0.860880D-02 -0.114551D-01 -0.607675D-02 0.134462D+00 20 0.117693D-01 -0.913580D-02 -0.523904D-02 -0.125860D+00 0.218372D+00 21 0.744009D-02 -0.817930D-02 -0.149058D-02 -0.597267D-01 0.110646D+00 22 -0.180969D-03 -0.226096D-03 -0.233826D-03 0.100857D-03 -0.611558D-04 23 0.582018D-03 -0.667741D-05 0.372008D-03 0.106704D-03 0.211062D-03 24 -0.428896D-03 0.440794D-04 -0.174444D-03 -0.143930D-03 -0.179316D-03 25 0.162057D-03 -0.274160D-04 0.934356D-04 -0.588734D-03 -0.119058D-03 26 0.136655D-03 0.137089D-03 0.215031D-03 0.151655D-02 0.117363D-03 27 0.584413D-04 0.158067D-03 -0.174356D-03 -0.317275D-03 -0.310441D-03 21 22 23 24 25 21 0.605180D-01 22 -0.109719D-03 0.970020D-01 23 -0.125257D-03 0.969672D-01 0.229937D+00 24 -0.170944D-03 -0.797368D-01 -0.124853D+00 0.858936D-01 25 0.115360D-03 -0.556097D-02 0.453521D-02 0.168727D-02 0.306066D+00 26 0.428655D-03 -0.188405D-01 0.499805D-02 0.754719D-02 -0.371067D-01 27 0.116122D-02 0.104211D-01 -0.277165D-02 -0.131643D-02 -0.123369D+00 26 27 26 0.496054D-01 27 0.198443D-02 0.576410D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.313436D+00 2 0.118473D-01 0.313462D+00 3 0.621647D-02 0.150092D-01 0.303095D+00 4 0.150755D-01 0.617235D-02 0.505512D-02 0.303466D+00 5 0.172516D-02 -0.321353D-03 -0.334211D-04 0.108924D-03 0.359889D+00 6 0.111144D-02 0.354798D-03 0.674523D-03 0.174018D-03 -0.336238D-04 7 -0.327994D-03 0.180669D-02 0.112110D-03 -0.478963D-04 0.331475D-03 8 0.342186D-03 0.113703D-02 0.173812D-03 0.691392D-03 -0.481594D-04 9 0.157229D-01 0.157350D-01 -0.535455D-02 -0.533693D-02 -0.358310D-02 10 0.918869D-02 -0.157607D-01 0.404215D-02 -0.112147D-02 0.363578D-02 11 0.759202D-02 -0.142416D-01 -0.214802D-02 0.203717D-02 0.694568D-03 12 -0.142351D-01 0.754563D-02 0.195243D-02 -0.215178D-02 -0.248533D-03 13 -0.156815D-01 0.924973D-02 -0.111148D-02 0.395239D-02 0.908540D-03 14 -0.495009D-02 -0.489377D-02 0.363797D-02 0.363960D-02 -0.113993D-02 15 0.830083D-02 -0.459196D-02 0.328692D-02 0.279776D-03 0.396705D-02 16 0.901739D-02 0.431467D-02 -0.235698D-02 0.783463D-03 -0.104491D-01 17 -0.172785D-01 0.367835D-03 -0.889347D-03 -0.100893D-02 0.653327D-02 18 -0.462527D-02 0.839178D-02 0.243966D-03 0.335554D-02 0.482039D-03 19 0.435887D-02 0.914222D-02 0.803605D-03 -0.240648D-02 0.254223D-04 20 0.371166D-03 -0.174346D-01 -0.989433D-03 -0.898232D-03 -0.507709D-03 21 -0.819689D-03 0.678932D-03 -0.276027D-02 0.330705D-02 -0.846945D-03 22 -0.158594D-02 0.161024D-02 -0.241301D-02 0.378314D-02 0.107575D-03 23 -0.749398D-03 0.955982D-02 -0.835874D-03 -0.439453D-02 -0.875515D-03 24 -0.151565D-02 0.104911D-01 -0.488611D-03 -0.391844D-02 0.790053D-04 25 0.219024D-02 -0.119334D-01 0.449655D-02 0.365876D-03 0.623369D-04 26 0.142399D-02 -0.110021D-01 0.484381D-02 0.841965D-03 0.101686D-02 27 0.588573D-03 -0.102720D-02 0.336530D-02 -0.280215D-02 0.113311D-02 28 0.151405D-02 -0.154042D-02 0.378603D-02 -0.243580D-02 0.109130D-02 29 -0.119462D-01 0.210927D-02 0.387373D-03 0.446295D-02 -0.840331D-03 30 -0.110207D-01 0.159605D-02 0.808109D-03 0.482929D-02 -0.882135D-03 31 0.958521D-02 -0.912610D-03 -0.433382D-02 -0.824584D-03 0.154005D-03 32 0.105107D-01 -0.142584D-02 -0.391309D-02 -0.458239D-03 0.112202D-03 6 7 8 9 10 6 0.360957D+00 7 -0.448342D-04 0.360519D+00 8 0.172260D-03 -0.144246D-03 0.360861D+00 9 0.466133D-02 -0.357583D-02 0.468925D-02 0.117594D+00 10 -0.223164D-02 0.914629D-03 -0.180325D-02 -0.409739D-01 0.562317D-01 11 -0.762015D-03 -0.270951D-03 -0.843706D-03 -0.351201D-01 0.148839D-02 12 -0.829724D-03 0.652355D-03 -0.764362D-03 -0.351168D-01 -0.227885D-01 13 -0.178150D-02 0.367691D-02 -0.222909D-02 -0.409786D-01 0.210605D-01 14 0.471229D-03 -0.113012D-02 0.476167D-03 0.238985D-01 -0.120016D-01 15 -0.102956D-01 0.487072D-03 -0.555110D-03 -0.108003D-01 0.983884D-02 16 0.350079D-02 0.214931D-04 0.896295D-03 0.123496D-01 -0.835836D-02 17 0.684272D-02 -0.509789D-03 -0.345811D-03 -0.163060D-02 -0.143045D-02 18 -0.566048D-03 0.406523D-02 -0.102394D-01 -0.108645D-01 0.371191D-02 19 0.911374D-03 -0.104055D-01 0.353493D-02 0.123950D-01 -0.453551D-02 20 -0.350612D-03 0.641352D-02 0.677112D-02 -0.161924D-02 0.909145D-03 21 -0.399262D-03 0.116821D-02 -0.484302D-03 0.948320D-03 0.375799D-02 22 0.540912D-03 0.112164D-02 -0.554055D-03 0.214594D-04 0.416426D-02 23 0.124468D-03 0.142527D-03 0.493533D-03 0.768177D-02 -0.112569D-01 24 0.106464D-02 0.959586D-04 0.423779D-03 0.675491D-02 -0.108507D-01 25 -0.894662D-03 -0.848679D-03 -0.334967D-03 -0.392305D-02 0.512094D-02 26 0.455117D-04 -0.895247D-03 -0.404720D-03 -0.484991D-02 0.552721D-02 27 -0.487597D-03 -0.946694D-03 -0.489585D-03 0.954328D-03 0.120655D-01 28 -0.560633D-03 0.186198D-03 0.609226D-03 0.626408D-04 0.128715D-01 29 -0.327218D-03 -0.148696D-04 -0.977105D-03 -0.397525D-02 -0.138894D-01 30 -0.400253D-03 0.111802D-02 0.121706D-03 -0.486694D-02 -0.130834D-01 31 0.489665D-03 -0.966501D-03 0.375892D-04 0.766269D-02 0.910451D-03 32 0.416629D-03 0.166392D-03 0.113640D-02 0.677100D-02 0.171641D-02 11 12 13 14 15 11 0.518185D-01 12 0.183922D-01 0.517417D-01 13 -0.228737D-01 0.147011D-02 0.563588D-01 14 -0.106049D-01 -0.106121D-01 -0.120324D-01 0.210293D-01 15 0.201592D-02 -0.122198D-02 0.364496D-02 -0.257397D-02 0.746945D-01 16 -0.243672D-02 -0.475170D-03 -0.449398D-02 0.229338D-02 -0.411062D-01 17 0.389606D-03 0.169537D-02 0.920080D-03 0.282932D-03 -0.333142D-01 18 -0.122510D-02 0.191328D-02 0.993687D-02 -0.256227D-02 0.930047D-03 19 -0.503895D-03 -0.238440D-02 -0.838162D-02 0.228382D-02 -0.146891D-02 20 0.172026D-02 0.427136D-03 -0.149247D-02 0.281488D-03 0.528205D-03 21 -0.493319D-02 -0.118344D-01 0.121350D-01 -0.319083D-03 0.437524D-03 22 -0.521914D-02 -0.117380D-01 0.129096D-01 -0.276928D-03 0.949914D-03 23 -0.512067D-02 0.127216D-01 0.946533D-03 -0.654812D-02 -0.118413D-02 24 -0.540662D-02 0.128180D-01 0.172116D-02 -0.650597D-02 -0.671743D-03 25 0.990223D-02 -0.239585D-02 -0.139339D-01 0.647172D-02 0.202805D-02 26 0.961628D-02 -0.229947D-02 -0.131593D-01 0.651388D-02 0.254044D-02 27 -0.118141D-01 -0.487781D-02 0.372946D-02 -0.304040D-03 0.223096D-02 28 -0.117545D-01 -0.522057D-02 0.415395D-02 -0.256847D-03 0.218143D-02 29 -0.238235D-02 0.991317D-02 0.513021D-02 0.644432D-02 -0.183222D-02 30 -0.232268D-02 0.957041D-02 0.555470D-02 0.649151D-02 -0.188175D-02 31 0.127818D-01 -0.507057D-02 -0.113010D-01 -0.655019D-02 -0.906968D-04 32 0.128415D-01 -0.541333D-02 -0.108765D-01 -0.650300D-02 -0.140228D-03 16 17 18 19 20 16 0.752692D-01 17 -0.339529D-01 0.668253D-01 18 -0.147393D-02 0.536263D-03 0.750539D-01 19 0.276490D-02 -0.129255D-02 -0.413422D-01 0.755753D-01 20 -0.128202D-02 0.754605D-03 -0.333322D-01 -0.339345D-01 0.666510D-01 21 -0.806394D-03 0.173142D-03 0.230116D-02 -0.153037D-02 -0.757116D-03 22 -0.997321D-03 0.249060D-03 0.226112D-02 -0.158332D-02 -0.698263D-03 23 0.895490D-03 0.710959D-04 -0.151935D-03 0.756768D-03 -0.645850D-03 24 0.704563D-03 0.147014D-03 -0.191974D-03 0.703823D-03 -0.586998D-03 25 -0.208129D-02 -0.151144D-03 -0.184675D-02 0.792818D-03 0.105732D-02 26 -0.227222D-02 -0.752256D-04 -0.188679D-02 0.739873D-03 0.111617D-02 27 -0.150628D-02 -0.715093D-03 0.320053D-03 -0.822890D-03 0.262143D-03 28 -0.153081D-02 -0.670074D-03 0.983409D-03 -0.942685D-03 0.204127D-03 29 0.791423D-03 0.104600D-02 0.195777D-02 -0.212451D-02 -0.860048D-04 30 0.766892D-03 0.109102D-02 0.262113D-02 -0.224431D-02 -0.144020D-03 31 0.709499D-03 -0.653157D-03 -0.127331D-02 0.854324D-03 0.152082D-03 32 0.684968D-03 -0.608137D-03 -0.609951D-03 0.734529D-03 0.940670D-04 21 22 23 24 25 21 0.989763D-02 22 0.794834D-02 0.998569D-02 23 -0.211255D-02 -0.428759D-02 0.113683D-01 24 -0.406184D-02 -0.225024D-02 0.919325D-02 0.110048D-01 25 -0.304701D-02 -0.510467D-02 -0.498209D-02 -0.703975D-02 0.104969D-01 26 -0.499629D-02 -0.306732D-02 -0.715712D-02 -0.522815D-02 0.843922D-02 27 -0.298268D-02 -0.293449D-02 0.989652D-03 0.103784D-02 0.920143D-03 28 -0.292411D-02 -0.316387D-02 0.587333D-03 0.347569D-03 0.103149D-02 29 0.906137D-03 0.102847D-02 -0.657810D-04 0.565515D-04 -0.103856D-02 30 0.964709D-03 0.799087D-03 -0.468100D-03 -0.633721D-03 -0.927211D-03 31 0.964445D-03 0.576174D-03 0.597086D-03 0.208815D-03 -0.599849D-04 32 0.102302D-02 0.346791D-03 0.194767D-03 -0.481458D-03 0.513592D-04 26 27 28 29 30 26 0.103682D-01 27 0.968333D-03 0.994029D-02 28 0.791723D-03 0.789792D-02 0.100130D-01 29 -0.916223D-03 -0.296402D-02 -0.513645D-02 0.105542D-01 30 -0.109283D-02 -0.500639D-02 -0.302138D-02 0.838175D-02 0.103668D-01 31 -0.448256D-03 -0.206108D-02 -0.433729D-02 -0.491208D-02 -0.718829D-02 32 -0.624866D-03 -0.410346D-02 -0.222222D-02 -0.708452D-02 -0.520328D-02 31 32 31 0.114492D-01 32 0.917302D-02 0.110543D-01 Leave Link 716 at Tue Mar 17 18:15:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000677284 RMS 0.000237178 Search for a local minimum. Step number 13 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.500 Quintic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01750265 RMS(Int)= 0.00022548 Iteration 2 RMS(Cart)= 0.00023486 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81873 0.00009 0.00039 0.00000 0.00039 2.81912 R2 2.81881 0.00016 0.00037 0.00000 0.00037 2.81918 R3 2.10646 -0.00018 -0.00032 0.00000 -0.00032 2.10614 R4 2.10597 -0.00006 -0.00030 0.00000 -0.00030 2.10567 R5 2.06531 -0.00001 0.00009 0.00000 0.00009 2.06540 R6 2.06352 0.00018 -0.00010 0.00000 -0.00010 2.06342 R7 2.06474 0.00019 -0.00001 0.00000 -0.00001 2.06473 R8 2.06359 0.00011 0.00002 0.00000 0.00002 2.06361 A1 2.01666 -0.00068 -0.00241 0.00000 -0.00241 2.01425 A2 1.89971 0.00039 -0.00057 0.00000 -0.00057 1.89914 A3 1.91730 -0.00005 0.00107 0.00000 0.00106 1.91837 A4 1.91767 -0.00008 0.00104 0.00000 0.00103 1.91870 A5 1.89979 0.00045 -0.00045 0.00000 -0.00045 1.89935 A6 1.80033 0.00006 0.00183 0.00000 0.00182 1.80215 A7 2.10677 -0.00042 0.00065 0.00000 0.00065 2.10742 A8 2.10876 -0.00007 0.00185 0.00000 0.00185 2.11061 A9 2.06175 0.00050 -0.00235 0.00000 -0.00235 2.05940 A10 2.10228 -0.00005 -0.00131 0.00000 -0.00131 2.10097 A11 2.10614 0.00015 0.00118 0.00000 0.00118 2.10732 A12 2.06678 -0.00007 -0.00017 0.00000 -0.00017 2.06661 D1 0.58283 0.00006 0.02684 0.00000 0.02684 0.60967 D2 -2.67745 0.00024 0.02816 0.00000 0.02816 -2.64929 D3 2.74955 -0.00023 0.02598 0.00000 0.02598 2.77553 D4 -0.51074 -0.00006 0.02730 0.00000 0.02730 -0.48344 D5 -1.57429 0.00001 0.02838 0.00000 0.02838 -1.54591 D6 1.44860 0.00019 0.02970 0.00000 0.02970 1.47831 D7 0.60336 -0.00008 0.03078 0.00000 0.03078 0.63415 D8 -2.67580 0.00021 0.02819 0.00000 0.02819 -2.64761 D9 -1.55396 -0.00002 0.03252 0.00000 0.03252 -1.52143 D10 1.45007 0.00027 0.02993 0.00000 0.02993 1.48000 D11 2.76966 -0.00028 0.03006 0.00000 0.03006 2.79972 D12 -0.50950 0.00001 0.02747 0.00000 0.02747 -0.48203 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.050748 0.001800 NO RMS Displacement 0.017502 0.001200 NO Predicted change in Energy=-7.002423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:16:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010881 -0.010591 0.002623 2 6 0 1.480475 0.008372 0.034415 3 6 0 -0.668040 1.328696 -0.004727 4 1 0 -0.344030 -0.602171 -0.881235 5 1 0 -0.401452 -0.598000 0.865182 6 1 0 2.017770 0.782847 0.587653 7 1 0 2.061505 -0.807651 -0.400083 8 1 0 -0.218039 2.161960 -0.549666 9 1 0 -1.665047 1.463583 0.419870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491815 0.000000 3 C 1.491845 2.522083 0.000000 4 H 1.114523 2.130727 2.145110 0.000000 5 H 1.114273 2.144647 2.130720 1.747366 0.000000 6 H 2.255489 1.092963 2.804004 3.107090 2.799357 7 H 2.256604 1.091916 3.488653 2.461774 2.776870 8 H 2.251203 2.804289 1.092606 2.786796 3.106898 9 H 2.254674 3.487194 1.092017 2.775843 2.458679 6 7 8 9 6 H 0.000000 7 H 1.872757 0.000000 8 H 2.862567 3.746637 0.000000 9 H 3.748960 4.440498 1.876583 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.1209581 9.3989984 8.1104822 Leave Link 202 at Tue Mar 17 18:16:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0616802009 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 Tue Mar 17 18:16:06 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 Tue Mar 17 18:16:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:16:10 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= 0.9782 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= -117.832634800996 Leave Link 401 at Tue Mar 17 18:16:12 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.803286630761 DIIS: error= 8.73D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803286630761 IErMin= 1 ErrMin= 8.73D-04 ErrMax= 8.73D-04 EMaxC= 1.00D-01 BMatC= 3.56D-04 BMatP= 3.56D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.73D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.88D-04 MaxDP=5.04D-03 OVMax= 7.45D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803516955761 Delta-E= -0.000230325000 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803516955761 IErMin= 2 ErrMin= 1.59D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 3.56D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.70D-05 MaxDP=1.01D-03 DE=-2.30D-04 OVMax= 2.50D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803530187339 Delta-E= -0.000013231578 Rises=F Damp=F DIIS: error= 5.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803530187339 IErMin= 3 ErrMin= 5.67D-05 ErrMax= 5.67D-05 EMaxC= 1.00D-01 BMatC= 8.35D-07 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-02-0.186D+00 0.118D+01 Coeff: 0.154D-02-0.186D+00 0.118D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=3.09D-04 DE=-1.32D-05 OVMax= 6.67D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803530905367 Delta-E= -0.000000718028 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803530905367 IErMin= 4 ErrMin= 2.63D-05 ErrMax= 2.63D-05 EMaxC= 1.00D-01 BMatC= 4.03D-07 BMatP= 8.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01-0.183D+00 0.567D+00 0.604D+00 Coeff: 0.110D-01-0.183D+00 0.567D+00 0.604D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.54D-06 MaxDP=9.89D-05 DE=-7.18D-07 OVMax= 1.31D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803545260192 Delta-E= -0.000014354825 Rises=F Damp=F DIIS: error= 5.69D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803545260192 IErMin= 1 ErrMin= 5.69D-06 ErrMax= 5.69D-06 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.54D-06 MaxDP=9.89D-05 DE=-1.44D-05 OVMax= 6.65D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803545266569 Delta-E= -0.000000006377 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803545266569 IErMin= 1 ErrMin= 5.69D-06 ErrMax= 6.16D-06 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D+00 0.612D+00 Coeff: 0.388D+00 0.612D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.59D-07 MaxDP=1.58D-05 DE=-6.38D-09 OVMax= 1.86D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803545269669 Delta-E= -0.000000003100 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803545269669 IErMin= 3 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-01 0.239D+00 0.788D+00 Coeff: -0.269D-01 0.239D+00 0.788D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=4.58D-06 DE=-3.10D-09 OVMax= 5.36D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803545270075 Delta-E= -0.000000000406 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803545270075 IErMin= 4 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.654D-01 0.254D+00 0.698D+00 Coeff: -0.168D-01 0.654D-01 0.254D+00 0.698D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.90D-08 MaxDP=9.45D-07 DE=-4.06D-10 OVMax= 1.25D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803545270083 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 8.25D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803545270083 IErMin= 5 ErrMin= 8.25D-08 ErrMax= 8.25D-08 EMaxC= 1.00D-01 BMatC= 4.23D-12 BMatP= 2.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02-0.795D-02-0.153D-01 0.229D+00 0.796D+00 Coeff: -0.192D-02-0.795D-02-0.153D-01 0.229D+00 0.796D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=2.87D-07 DE=-8.47D-12 OVMax= 6.00D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803545270084 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803545270084 IErMin= 6 ErrMin= 3.65D-08 ErrMax= 3.65D-08 EMaxC= 1.00D-01 BMatC= 5.03D-13 BMatP= 4.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.135D-01-0.467D-01-0.385D-01 0.255D+00 0.842D+00 Coeff: 0.205D-02-0.135D-01-0.467D-01-0.385D-01 0.255D+00 0.842D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.55D-09 MaxDP=1.37D-07 DE=-1.31D-12 OVMax= 2.47D-07 SCF Done: E(UB+HF-LYP) = -117.803545270 A.U. after 10 cycles Convg = 0.8551D-08 -V/T = 2.0085 S**2 = 0.9768 KE= 1.168071970842D+02 PE=-4.102557387441D+02 EE= 1.065833161889D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9768, after 0.0511 Leave Link 502 at Tue Mar 17 18:16:28 2009, MaxMem= 157286400 cpu: 14.0 (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 Tue Mar 17 18:16:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 18:16:32 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 Tue Mar 17 18:16:35 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 Tue Mar 17 18:17:35 2009, MaxMem= 157286400 cpu: 57.4 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.60D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:18:31 2009, MaxMem= 157286400 cpu: 54.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 18:18:33 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 Tue Mar 17 18:18:35 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 Tue Mar 17 18:19:27 2009, MaxMem= 157286400 cpu: 50.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.64279004D-02-1.38713081D-01-6.79896156D-03 Polarizability= 3.87611145D+01-3.85438337D+00 3.47640092D+01 -1.69068759D+00 1.13463657D+00 2.48185923D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503666 -0.000915428 0.000215025 2 6 0.000839490 0.000115986 0.000601940 3 6 -0.000093920 -0.000142891 -0.000895154 4 1 -0.000088054 0.000423759 0.000024684 5 1 0.000380804 0.000002068 0.000045595 6 1 -0.000581940 0.000349043 0.000024113 7 1 -0.000213081 -0.000254202 -0.000449970 8 1 0.000228912 0.000236666 0.000140357 9 1 0.000031455 0.000185000 0.000293410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915428 RMS 0.000404008 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.473017D+00 2 -0.293658D-03 0.473284D+00 3 -0.278619D-02 0.116156D-02 0.457313D+00 4 -0.235119D+00 -0.462767D-03 -0.114530D-01 0.542439D+00 5 -0.380840D-02 -0.667899D-01 -0.152972D-01 -0.153559D-01 0.468953D+00 6 -0.255025D-02 -0.190358D-01 -0.503041D-01 0.166125D-01 0.257799D+00 7 -0.995398D-01 0.649473D-01 0.967014D-02 -0.226604D-01 0.317203D-01 8 0.674075D-01 -0.202832D+00 0.142796D-01 0.600469D-02 -0.346630D-02 9 0.166901D-01 0.858628D-02 -0.498945D-01 0.301569D-03 -0.409524D-02 10 -0.581675D-01 -0.291640D-01 -0.546392D-01 -0.150101D-01 -0.198464D-01 11 -0.393525D-01 -0.998749D-01 -0.103386D+00 -0.171829D-02 -0.691218D-03 12 -0.612365D-01 -0.929209D-01 -0.186839D+00 0.127772D-02 -0.468233D-03 13 -0.657354D-01 -0.455329D-01 0.684680D-01 -0.199707D-01 -0.125465D-01 14 -0.347893D-01 -0.995652D-01 0.971295D-01 -0.463005D-02 0.486285D-03 15 0.563513D-01 0.983064D-01 -0.180038D+00 0.559176D-02 -0.224978D-02 16 -0.735461D-02 -0.179577D-01 -0.151687D-01 -0.120017D+00 -0.979443D-01 17 0.343864D-02 0.859219D-03 -0.143544D-02 -0.996308D-01 -0.188090D+00 18 0.254759D-02 0.344353D-02 0.437776D-02 -0.739285D-01 -0.128830D+00 19 -0.719345D-02 0.220399D-01 0.914223D-02 -0.132327D+00 0.114740D+00 20 -0.442583D-02 0.458975D-02 0.194098D-02 0.117423D+00 -0.207816D+00 21 -0.510350D-02 0.300942D-03 0.429814D-03 0.601817D-01 -0.107840D+00 22 0.503609D-02 0.983522D-02 -0.550789D-02 0.231880D-02 0.563405D-03 23 -0.116871D-01 -0.120765D-01 0.142652D-01 -0.211038D-02 0.198443D-02 24 -0.203638D-02 -0.422072D-02 0.451482D-02 0.924537D-03 0.104360D-02 25 -0.494393D-02 -0.341149D-02 0.227465D-02 0.346394D-03 0.247813D-02 26 0.235107D-01 0.240549D-02 -0.865814D-02 0.480704D-03 -0.456957D-02 27 -0.187621D-02 0.437878D-02 0.440542D-03 0.491582D-03 -0.612700D-04 6 7 8 9 10 6 0.210359D+00 7 0.419768D-02 0.500878D+00 8 0.154041D-02 -0.329851D-01 0.516887D+00 9 0.221594D-02 -0.220841D+00 -0.128306D+00 0.204928D+00 10 -0.247700D-01 0.297068D-02 0.707062D-02 0.961812D-02 0.714036D-01 11 -0.182146D-02 -0.648250D-03 -0.221099D-01 -0.178680D-01 0.378017D-01 12 -0.981374D-03 0.446724D-02 -0.454528D-02 0.322186D-02 0.623640D-01 13 0.194221D-01 0.518286D-02 0.872381D-02 -0.935690D-02 0.358805D-02 14 -0.603400D-03 -0.101119D-01 -0.212192D-01 0.223858D-01 0.394766D-02 15 0.367982D-02 0.827252D-03 -0.131521D-02 -0.613516D-03 0.780602D-02 16 -0.718694D-01 0.264439D-02 -0.191443D-02 0.256800D-03 -0.552168D-02 17 -0.124701D+00 0.759036D-03 0.161065D-02 0.891219D-03 0.132800D-03 18 -0.981096D-01 -0.478111D-03 -0.127908D-02 -0.268487D-03 -0.130921D-04 19 0.590773D-01 -0.476146D-02 -0.214792D-02 0.158878D-02 0.154269D-02 20 -0.110850D+00 -0.123195D-03 0.547649D-03 0.323443D-03 0.274387D-03 21 -0.667997D-01 0.212837D-03 -0.502932D-03 0.184442D-03 0.481939D-03 22 -0.612121D-03 -0.952363D-01 -0.881065D-01 0.779287D-01 -0.215761D-04 23 -0.644753D-03 -0.864385D-01 -0.215903D+00 0.119099D+00 -0.873394D-04 24 -0.239883D-03 0.811134D-01 0.123601D+00 -0.958484D-01 0.000000D+00 25 0.492107D-03 -0.289478D+00 0.359473D-01 0.123814D+00 -0.784147D-03 26 -0.168210D-02 0.328803D-01 -0.535144D-01 -0.101661D-02 -0.129415D-03 27 0.179978D-03 0.120831D+00 -0.347192D-02 -0.639253D-01 -0.847845D-03 11 12 13 14 15 11 0.115489D+00 12 0.109407D+00 0.208122D+00 13 0.350171D-02 -0.679254D-02 0.783484D-01 14 0.736758D-02 -0.116030D-01 0.436462D-01 0.116601D+00 15 0.122081D-01 -0.241053D-01 -0.704223D-01 -0.106904D+00 0.200546D+00 16 -0.544567D-03 0.226595D-03 -0.659425D-03 -0.380685D-03 0.176531D-03 17 0.777723D-03 0.879590D-03 0.323334D-03 0.114654D-03 0.221571D-03 18 -0.418716D-03 0.524949D-03 -0.571097D-03 -0.328725D-03 -0.879868D-03 19 0.327120D-04 -0.252954D-03 -0.945024D-03 -0.248386D-03 0.513114D-03 20 0.398131D-03 0.108892D-03 0.183094D-03 -0.765535D-03 0.224244D-03 21 0.110440D-02 0.823636D-03 -0.375879D-03 0.718644D-03 0.517680D-04 22 0.647890D-03 -0.832677D-04 -0.320394D-03 0.277825D-02 -0.607572D-03 23 -0.423806D-03 -0.269849D-03 0.215334D-02 -0.446121D-02 -0.662901D-03 24 0.754961D-03 -0.787665D-03 0.422437D-03 0.968228D-04 0.586401D-03 25 0.279613D-03 0.296596D-04 0.511668D-03 -0.211773D-03 -0.236097D-03 26 -0.932788D-03 -0.587750D-03 -0.452036D-03 0.144142D-02 0.171697D-03 27 0.202442D-04 0.210467D-04 -0.793837D-03 -0.891636D-03 0.773281D-03 16 17 18 19 20 16 0.122339D+00 17 0.106443D+00 0.193431D+00 18 0.789427D-01 0.132371D+00 0.965433D-01 19 0.860233D-02 -0.112315D-01 -0.636131D-02 0.135568D+00 20 0.116369D-01 -0.881933D-02 -0.552590D-02 -0.124778D+00 0.211578D+00 21 0.779383D-02 -0.842681D-02 -0.183523D-02 -0.632342D-01 0.114308D+00 22 -0.179433D-03 -0.204550D-03 -0.226655D-03 0.102211D-03 -0.548049D-04 23 0.534643D-03 -0.212424D-04 0.355695D-03 0.105915D-03 0.194600D-03 24 -0.412522D-03 0.472140D-04 -0.183303D-03 -0.144249D-03 -0.175647D-03 25 0.146329D-03 -0.296742D-04 0.884592D-04 -0.588741D-03 -0.135870D-03 26 0.127300D-03 0.137562D-03 0.213189D-03 0.148716D-02 0.936990D-04 27 0.542465D-04 0.153147D-03 -0.169534D-03 -0.328681D-03 -0.353881D-03 21 22 23 24 25 21 0.661405D-01 22 -0.106534D-03 0.935990D-01 23 -0.121253D-03 0.930072D-01 0.225611D+00 24 -0.162982D-03 -0.815928D-01 -0.129025D+00 0.937960D-01 25 0.149821D-03 -0.529832D-02 0.452234D-02 0.172549D-02 0.300088D+00 26 0.458578D-03 -0.184661D-01 0.509645D-02 0.787812D-02 -0.394385D-01 27 0.116775D-02 0.108081D-01 -0.299647D-02 -0.167502D-02 -0.128338D+00 26 27 26 0.498421D-01 27 0.322301D-02 0.631872D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.313033D+00 2 0.119692D-01 0.313133D+00 3 0.609767D-02 0.150538D-01 0.303478D+00 4 0.151444D-01 0.605226D-02 0.494634D-02 0.303802D+00 5 0.173508D-02 -0.363927D-03 -0.410383D-04 0.123416D-03 0.359825D+00 6 0.106988D-02 0.400814D-03 0.682380D-03 0.156290D-03 0.795360D-05 7 -0.369600D-03 0.184887D-02 0.128972D-03 -0.559465D-04 0.316474D-03 8 0.385633D-03 0.110164D-02 0.154717D-03 0.698884D-03 -0.376701D-04 9 0.151176D-01 0.151465D-01 -0.547322D-02 -0.545257D-02 -0.357793D-02 10 0.941965D-02 -0.156114D-01 0.409327D-02 -0.107045D-02 0.367307D-02 11 0.773232D-02 -0.140400D-01 -0.212772D-02 0.206001D-02 0.652659D-03 12 -0.140286D-01 0.766894D-02 0.197930D-02 -0.213659D-02 -0.270455D-03 13 -0.155214D-01 0.947993D-02 -0.105936D-02 0.400631D-02 0.909791D-03 14 -0.497252D-02 -0.490213D-02 0.359461D-02 0.359965D-02 -0.112443D-02 15 0.812586D-02 -0.458698D-02 0.336162D-02 0.192722D-03 0.391982D-02 16 0.916074D-02 0.428197D-02 -0.244700D-02 0.875323D-03 -0.104538D-01 17 -0.172520D-01 0.399872D-03 -0.872195D-03 -0.101360D-02 0.658153D-02 18 -0.461857D-02 0.828732D-02 0.146007D-03 0.344293D-02 0.431550D-03 19 0.433304D-02 0.928419D-02 0.903786D-03 -0.250257D-02 0.479154D-04 20 0.398486D-03 -0.174630D-01 -0.990277D-03 -0.885162D-03 -0.480545D-03 21 -0.862697D-03 0.707100D-03 -0.278690D-02 0.335490D-02 -0.836894D-03 22 -0.165887D-02 0.169640D-02 -0.241308D-02 0.384056D-02 0.861298D-04 23 -0.833250D-03 0.943564D-02 -0.878596D-03 -0.433900D-02 -0.864420D-03 24 -0.162943D-02 0.104249D-01 -0.504775D-03 -0.385334D-02 0.586037D-04 25 0.230190D-02 -0.119423D-01 0.445056D-02 0.416074D-03 0.983925D-04 26 0.150573D-02 -0.109530D-01 0.482438D-02 0.901731D-03 0.102142D-02 27 0.603626D-03 -0.111746D-02 0.342040D-02 -0.283415D-02 0.116066D-02 28 0.158283D-02 -0.159832D-02 0.384175D-02 -0.243872D-02 0.111335D-02 29 -0.119586D-01 0.219226D-02 0.447101D-03 0.441315D-02 -0.849475D-03 30 -0.109794D-01 0.171139D-02 0.868455D-03 0.480859D-02 -0.896783D-03 31 0.946906D-02 -0.103440D-02 -0.426787D-02 -0.873879D-03 0.136417D-03 32 0.104483D-01 -0.151526D-02 -0.384652D-02 -0.478448D-03 0.891089D-04 6 7 8 9 10 6 0.361035D+00 7 -0.361619D-04 0.360534D+00 8 0.170612D-03 -0.149073D-03 0.360777D+00 9 0.463113D-02 -0.356546D-02 0.465453D-02 0.117102D+00 10 -0.225012D-02 0.915117D-03 -0.181949D-02 -0.408089D-01 0.562486D-01 11 -0.700603D-03 -0.297061D-03 -0.828489D-03 -0.349090D-01 0.127426D-02 12 -0.809155D-03 0.601385D-03 -0.703841D-03 -0.348899D-01 -0.228579D-01 13 -0.180715D-02 0.371887D-02 -0.224560D-02 -0.408098D-01 0.210668D-01 14 0.476938D-03 -0.111111D-02 0.481814D-03 0.238520D-01 -0.120054D-01 15 -0.102858D-01 0.440701D-03 -0.536961D-03 -0.106690D-01 0.989020D-02 16 0.342396D-02 0.407738D-04 0.881894D-03 0.121244D-01 -0.836305D-02 17 0.690582D-02 -0.483383D-03 -0.349797D-03 -0.152430D-02 -0.148031D-02 18 -0.542270D-03 0.404322D-02 -0.102061D-01 -0.107394D-01 0.381582D-02 19 0.892366D-03 -0.103944D-01 0.346658D-02 0.121753D-01 -0.462834D-02 20 -0.355222D-03 0.642510D-02 0.680825D-02 -0.151132D-02 0.893373D-03 21 -0.381021D-03 0.120113D-02 -0.505994D-03 0.102441D-02 0.371896D-02 22 0.523392D-03 0.114963D-02 -0.578867D-03 0.219750D-03 0.409875D-02 23 0.129350D-03 0.122337D-03 0.507664D-03 0.770856D-02 -0.113039D-01 24 0.103376D-02 0.708421D-04 0.434792D-03 0.690390D-02 -0.109242D-01 25 -0.866857D-03 -0.858781D-03 -0.319791D-03 -0.387204D-02 0.509263D-02 26 0.375559D-04 -0.910276D-03 -0.392664D-03 -0.467670D-02 0.547242D-02 27 -0.510108D-03 -0.956784D-03 -0.483026D-03 0.101489D-02 0.121426D-01 28 -0.581988D-03 0.182175D-03 0.633977D-03 0.253515D-03 0.128965D-01 29 -0.317325D-03 0.479396D-05 -0.968752D-03 -0.393252D-02 -0.139632D-01 30 -0.389206D-03 0.114375D-02 0.148252D-03 -0.469390D-02 -0.132093D-01 31 0.500820D-03 -0.974034D-03 0.226961D-04 0.767738D-02 0.864589D-03 32 0.428940D-03 0.164924D-03 0.113970D-02 0.691600D-02 0.161848D-02 11 12 13 14 15 11 0.518023D-01 12 0.184308D-01 0.516990D-01 13 -0.229556D-01 0.124906D-02 0.563877D-01 14 -0.105816D-01 -0.105865D-01 -0.120366D-01 0.210393D-01 15 0.175236D-02 -0.131402D-02 0.373970D-02 -0.252566D-02 0.746356D-01 16 -0.213599D-02 -0.360974D-03 -0.458383D-02 0.224138D-02 -0.410446D-01 17 0.350954D-03 0.166929D-02 0.908437D-03 0.288091D-03 -0.333213D-01 18 -0.132718D-02 0.162802D-02 0.100156D-01 -0.251274D-02 0.922725D-03 19 -0.388231D-03 -0.207333D-02 -0.839933D-02 0.223021D-02 -0.146422D-02 20 0.169993D-02 0.396049D-03 -0.155377D-02 0.287640D-03 0.530854D-03 21 -0.499540D-02 -0.119058D-01 0.122153D-01 -0.319199D-03 0.414173D-03 22 -0.530359D-02 -0.118528D-01 0.129302D-01 -0.261847D-03 0.952901D-03 23 -0.508537D-02 0.127813D-01 0.905372D-03 -0.654805D-02 -0.119623D-02 24 -0.539355D-02 0.128344D-01 0.162032D-02 -0.649070D-02 -0.657499D-03 25 0.989809D-02 -0.236471D-02 -0.140065D-01 0.647122D-02 0.198751D-02 26 0.958990D-02 -0.231167D-02 -0.132916D-01 0.652857D-02 0.252624D-02 27 -0.118769D-01 -0.492411D-02 0.368984D-02 -0.305988D-03 0.231388D-02 28 -0.118717D-01 -0.530571D-02 0.409700D-02 -0.241483D-03 0.226741D-02 29 -0.234413D-02 0.991687D-02 0.509753D-02 0.644146D-02 -0.184872D-02 30 -0.233899D-02 0.953528D-02 0.550470D-02 0.650597D-02 -0.189519D-02 31 0.128569D-01 -0.502064D-02 -0.113573D-01 -0.655229D-02 -0.171920D-03 32 0.128621D-01 -0.540224D-02 -0.109501D-01 -0.648779D-02 -0.218388D-03 16 17 18 19 20 16 0.752634D-01 17 -0.340163D-01 0.669065D-01 18 -0.146564D-02 0.535948D-03 0.751390D-01 19 0.273469D-02 -0.126794D-02 -0.413875D-01 0.756509D-01 20 -0.125994D-02 0.729929D-03 -0.333527D-01 -0.339524D-01 0.666605D-01 21 -0.809197D-03 0.197162D-03 0.239916D-02 -0.161763D-02 -0.765961D-03 22 -0.102894D-02 0.268782D-03 0.236429D-02 -0.167685D-02 -0.708602D-03 23 0.872121D-03 0.105833D-03 -0.241685D-03 0.830987D-03 -0.629345D-03 24 0.652375D-03 0.177453D-03 -0.276556D-03 0.771771D-03 -0.571986D-03 25 -0.203370D-02 -0.159553D-03 -0.187033D-02 0.804732D-03 0.106662D-02 26 -0.225345D-02 -0.879326D-04 -0.190520D-02 0.745516D-03 0.112398D-02 27 -0.158678D-02 -0.717048D-03 0.264518D-03 -0.827813D-03 0.309657D-03 28 -0.161195D-02 -0.675628D-03 0.992631D-03 -0.955681D-03 0.206999D-03 29 0.799891D-03 0.105253D-02 0.189300D-02 -0.208557D-02 -0.727942D-04 30 0.774718D-03 0.109395D-02 0.262111D-02 -0.221344D-02 -0.175452D-03 31 0.777588D-03 -0.637803D-03 -0.131510D-02 0.826341D-03 0.209583D-03 32 0.752415D-03 -0.596384D-03 -0.586991D-03 0.698473D-03 0.106926D-03 21 22 23 24 25 21 0.999493D-02 22 0.799770D-02 0.997430D-02 23 -0.207090D-02 -0.428203D-02 0.114580D-01 24 -0.406813D-02 -0.230543D-02 0.924687D-02 0.110096D-01 25 -0.305563D-02 -0.515635D-02 -0.493766D-02 -0.703838D-02 0.105531D-01 26 -0.505286D-02 -0.317975D-02 -0.714879D-02 -0.527569D-02 0.845239D-02 27 -0.299524D-02 -0.294028D-02 0.975879D-03 0.103084D-02 0.927115D-03 28 -0.292420D-02 -0.317357D-02 0.588533D-03 0.339158D-03 0.102000D-02 29 0.906088D-03 0.101338D-02 -0.386871D-04 0.686074D-04 -0.106454D-02 30 0.977134D-03 0.780091D-03 -0.426033D-03 -0.623076D-03 -0.971659D-03 31 0.945545D-03 0.576465D-03 0.601806D-03 0.232726D-03 -0.317950D-04 32 0.101659D-02 0.343174D-03 0.214460D-03 -0.458957D-03 0.610878D-04 26 27 28 29 30 26 0.103255D-01 27 0.982077D-03 0.100483D-01 28 0.770623D-03 0.793995D-02 0.100090D-01 29 -0.957248D-03 -0.295797D-02 -0.519461D-02 0.106258D-01 30 -0.116870D-02 -0.506633D-02 -0.312560D-02 0.838920D-02 0.103299D-01 31 -0.400875D-03 -0.200980D-02 -0.434196D-02 -0.485356D-02 -0.718572D-02 32 -0.612329D-03 -0.411816D-02 -0.227295D-02 -0.709021D-02 -0.524499D-02 31 32 31 0.115549D-01 32 0.922277D-02 0.110680D-01 Leave Link 716 at Tue Mar 17 18:19:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000815779 RMS 0.000305820 Search for a local minimum. Step number 14 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.700 Quintic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01749372 RMS(Int)= 0.00022533 Iteration 2 RMS(Cart)= 0.00023469 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81912 0.00005 0.00039 0.00000 0.00039 2.81951 R2 2.81918 0.00018 0.00037 0.00000 0.00037 2.81955 R3 2.10614 -0.00022 -0.00032 0.00000 -0.00032 2.10582 R4 2.10567 -0.00010 -0.00030 0.00000 -0.00030 2.10538 R5 2.06540 -0.00003 0.00009 0.00000 0.00009 2.06549 R6 2.06342 0.00025 -0.00010 0.00000 -0.00010 2.06332 R7 2.06473 0.00020 -0.00001 0.00000 -0.00001 2.06471 R8 2.06361 0.00011 0.00002 0.00000 0.00002 2.06364 A1 2.01425 -0.00082 -0.00241 0.00000 -0.00241 2.01183 A2 1.89914 0.00050 -0.00057 0.00000 -0.00058 1.89856 A3 1.91837 -0.00009 0.00106 0.00000 0.00106 1.91943 A4 1.91870 -0.00013 0.00103 0.00000 0.00103 1.91974 A5 1.89935 0.00057 -0.00045 0.00000 -0.00045 1.89890 A6 1.80215 0.00006 0.00182 0.00000 0.00182 1.80398 A7 2.10742 -0.00061 0.00065 0.00000 0.00065 2.10807 A8 2.11061 -0.00011 0.00185 0.00000 0.00185 2.11246 A9 2.05940 0.00075 -0.00235 0.00000 -0.00235 2.05705 A10 2.10097 -0.00005 -0.00131 0.00000 -0.00131 2.09966 A11 2.10732 0.00016 0.00118 0.00000 0.00117 2.10849 A12 2.06661 -0.00007 -0.00017 0.00000 -0.00017 2.06644 D1 0.60967 0.00007 0.02684 0.00000 0.02684 0.63651 D2 -2.64929 0.00028 0.02816 0.00000 0.02816 -2.62114 D3 2.77553 -0.00030 0.02598 0.00000 0.02598 2.80151 D4 -0.48344 -0.00008 0.02730 0.00000 0.02730 -0.45613 D5 -1.54591 -0.00001 0.02838 0.00000 0.02838 -1.51753 D6 1.47831 0.00020 0.02970 0.00000 0.02970 1.50801 D7 0.63415 -0.00011 0.03078 0.00000 0.03078 0.66493 D8 -2.64761 0.00026 0.02819 0.00000 0.02819 -2.61942 D9 -1.52143 -0.00006 0.03252 0.00000 0.03252 -1.48891 D10 1.48000 0.00031 0.02993 0.00000 0.02993 1.50992 D11 2.79972 -0.00037 0.03006 0.00000 0.03007 2.82979 D12 -0.48203 0.00000 0.02747 0.00000 0.02747 -0.45456 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.049950 0.001800 NO RMS Displacement 0.017493 0.001200 NO Predicted change in Energy=-3.387729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:19:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011703 -0.011530 0.002655 2 6 0 1.479751 0.008915 0.038399 3 6 0 -0.666993 1.328872 -0.007664 4 1 0 -0.341263 -0.603557 -0.882034 5 1 0 -0.405090 -0.596842 0.865159 6 1 0 2.015176 0.769408 0.612543 7 1 0 2.064775 -0.793120 -0.416183 8 1 0 -0.228495 2.152508 -0.576098 9 1 0 -1.653897 1.472390 0.437255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492022 0.000000 3 C 1.492042 2.520499 0.000000 4 H 1.114352 2.130354 2.145905 0.000000 5 H 1.114116 2.145483 2.130443 1.748372 0.000000 6 H 2.256118 1.093010 2.809215 3.109920 2.790725 7 H 2.257891 1.091861 3.483145 2.458042 2.789372 8 H 2.250559 2.809038 1.092600 2.775285 3.109233 9 H 2.255592 3.481464 1.092030 2.788026 2.454453 6 7 8 9 6 H 0.000000 7 H 1.871425 0.000000 8 H 2.891347 3.736493 0.000000 9 H 3.739921 4.437276 1.876490 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 37.0024631 9.3949909 8.1258274 Leave Link 202 at Tue Mar 17 18:19:35 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 69.0598009496 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 Tue Mar 17 18:19:37 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 Tue Mar 17 18:19:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:19:41 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= 0.9768 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= -117.832759897497 Leave Link 401 at Tue Mar 17 18:19:44 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= -117.803291275353 DIIS: error= 8.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803291275353 IErMin= 1 ErrMin= 8.77D-04 ErrMax= 8.77D-04 EMaxC= 1.00D-01 BMatC= 3.56D-04 BMatP= 3.56D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.88D-04 MaxDP=4.94D-03 OVMax= 7.44D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803521611224 Delta-E= -0.000230335871 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803521611224 IErMin= 2 ErrMin= 1.61D-04 ErrMax= 1.61D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 3.56D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.70D-05 MaxDP=1.04D-03 DE=-2.30D-04 OVMax= 2.46D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803534873463 Delta-E= -0.000013262240 Rises=F Damp=F DIIS: error= 5.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803534873463 IErMin= 3 ErrMin= 5.67D-05 ErrMax= 5.67D-05 EMaxC= 1.00D-01 BMatC= 8.53D-07 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03-0.174D+00 0.117D+01 Coeff: 0.242D-03-0.174D+00 0.117D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=3.17D-04 DE=-1.33D-05 OVMax= 6.50D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803535591032 Delta-E= -0.000000717569 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803535591032 IErMin= 4 ErrMin= 2.74D-05 ErrMax= 2.74D-05 EMaxC= 1.00D-01 BMatC= 4.29D-07 BMatP= 8.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01-0.184D+00 0.567D+00 0.606D+00 Coeff: 0.110D-01-0.184D+00 0.567D+00 0.606D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.74D-06 MaxDP=1.04D-04 DE=-7.18D-07 OVMax= 1.36D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803548734490 Delta-E= -0.000013143458 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803548734490 IErMin= 1 ErrMin= 5.67D-06 ErrMax= 5.67D-06 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 2.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.74D-06 MaxDP=1.04D-04 DE=-1.31D-05 OVMax= 6.65D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803548740977 Delta-E= -0.000000006487 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803548740977 IErMin= 1 ErrMin= 5.67D-06 ErrMax= 5.86D-06 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 2.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D+00 0.619D+00 Coeff: 0.381D+00 0.619D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.45D-07 MaxDP=1.55D-05 DE=-6.49D-09 OVMax= 1.85D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803548743881 Delta-E= -0.000000002904 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803548743881 IErMin= 3 ErrMin= 2.16D-06 ErrMax= 2.16D-06 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-01 0.248D+00 0.778D+00 Coeff: -0.261D-01 0.248D+00 0.778D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.98D-07 MaxDP=4.64D-06 DE=-2.90D-09 OVMax= 5.38D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803548744300 Delta-E= -0.000000000419 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803548744300 IErMin= 4 ErrMin= 2.23D-07 ErrMax= 2.23D-07 EMaxC= 1.00D-01 BMatC= 2.93D-11 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.656D-01 0.244D+00 0.707D+00 Coeff: -0.166D-01 0.656D-01 0.244D+00 0.707D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.03D-08 MaxDP=9.63D-07 DE=-4.19D-10 OVMax= 1.34D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803548744309 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 8.40D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803548744309 IErMin= 5 ErrMin= 8.40D-08 ErrMax= 8.40D-08 EMaxC= 1.00D-01 BMatC= 4.31D-12 BMatP= 2.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02-0.854D-02-0.160D-01 0.230D+00 0.796D+00 Coeff: -0.191D-02-0.854D-02-0.160D-01 0.230D+00 0.796D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=3.16D-07 DE=-8.75D-12 OVMax= 6.10D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803548744310 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803548744310 IErMin= 6 ErrMin= 3.74D-08 ErrMax= 3.74D-08 EMaxC= 1.00D-01 BMatC= 5.37D-13 BMatP= 4.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.140D-01-0.463D-01-0.391D-01 0.262D+00 0.835D+00 Coeff: 0.204D-02-0.140D-01-0.463D-01-0.391D-01 0.262D+00 0.835D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.89D-09 MaxDP=1.41D-07 DE=-1.36D-12 OVMax= 2.49D-07 SCF Done: E(UB+HF-LYP) = -117.803548744 A.U. after 10 cycles Convg = 0.8888D-08 -V/T = 2.0085 S**2 = 0.9752 KE= 1.168069656698D+02 PE=-4.102517466727D+02 EE= 1.065814313090D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9752, after 0.0508 Leave Link 502 at Tue Mar 17 18:20:00 2009, MaxMem= 157286400 cpu: 14.2 (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 Tue Mar 17 18:20:02 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 Tue Mar 17 18:20:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 18:20:06 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 Tue Mar 17 18:21:07 2009, MaxMem= 157286400 cpu: 59.1 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.93D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:22:03 2009, MaxMem= 157286400 cpu: 54.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 18:22:05 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 Tue Mar 17 18:22:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 18:22:59 2009, MaxMem= 157286400 cpu: 50.6 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.64616995D-02-1.38297740D-01-7.56909764D-03 Polarizability= 3.87749792D+01-3.98620244D+00 3.46344578D+01 -1.72430129D+00 1.14893698D+00 2.50659467D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000573054 -0.001065603 0.000285783 2 6 0.001062588 0.000119099 0.000747784 3 6 -0.000131347 -0.000147506 -0.001093489 4 1 -0.000139245 0.000508125 0.000038308 5 1 0.000489768 -0.000011316 0.000029173 6 1 -0.000769131 0.000458903 0.000029359 7 1 -0.000285415 -0.000336906 -0.000568893 8 1 0.000283924 0.000272924 0.000195728 9 1 0.000061911 0.000202280 0.000336246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093489 RMS 0.000497233 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.471472D+00 2 0.381028D-03 0.472621D+00 3 -0.327163D-02 0.135802D-02 0.460670D+00 4 -0.234955D+00 -0.122759D-02 -0.121963D-01 0.542602D+00 5 -0.399781D-02 -0.655939D-01 -0.157157D-01 -0.162386D-01 0.454536D+00 6 -0.257532D-02 -0.192114D-01 -0.512746D-01 0.161901D-01 0.263693D+00 7 -0.981012D-01 0.653816D-01 0.979788D-02 -0.225412D-01 0.313410D-01 8 0.671285D-01 -0.202933D+00 0.150146D-01 0.624984D-02 -0.344326D-02 9 0.168271D-01 0.870200D-02 -0.509178D-01 0.265914D-03 -0.392694D-02 10 -0.577331D-01 -0.288637D-01 -0.539462D-01 -0.149228D-01 -0.198300D-01 11 -0.392410D-01 -0.100281D+00 -0.103575D+00 -0.166946D-02 -0.707179D-03 12 -0.607761D-01 -0.929829D-01 -0.187711D+00 0.130764D-02 -0.591881D-03 13 -0.662418D-01 -0.459902D-01 0.689922D-01 -0.199987D-01 -0.123211D-01 14 -0.350095D-01 -0.993263D-01 0.966322D-01 -0.459824D-02 0.508987D-03 15 0.566552D-01 0.979704D-01 -0.180585D+00 0.561602D-02 -0.226469D-02 16 -0.728254D-02 -0.176458D-01 -0.156701D-01 -0.119488D+00 -0.956572D-01 17 0.334508D-02 0.608003D-03 -0.143410D-02 -0.972827D-01 -0.181651D+00 18 0.260390D-02 0.350130D-02 0.423152D-02 -0.762288D-01 -0.131175D+00 19 -0.722778D-02 0.215192D-01 0.959686D-02 -0.133394D+00 0.113747D+00 20 -0.425653D-02 0.473406D-02 0.198759D-02 0.116334D+00 -0.201164D+00 21 -0.549110D-02 0.236434D-03 0.594494D-03 0.635696D-01 -0.110911D+00 22 0.476268D-02 0.955778D-02 -0.575202D-02 0.235209D-02 0.565501D-03 23 -0.115323D-01 -0.120791D-01 0.148185D-01 -0.208347D-02 0.201370D-02 24 -0.202096D-02 -0.430530D-02 0.437445D-02 0.946177D-03 0.103018D-02 25 -0.469330D-02 -0.311232D-02 0.244924D-02 0.345532D-03 0.239164D-02 26 0.231825D-01 0.225065D-02 -0.908646D-02 0.516632D-03 -0.449979D-02 27 -0.195106D-02 0.473156D-02 0.618404D-03 0.529567D-03 -0.138265D-03 6 7 8 9 10 6 0.224157D+00 7 0.404306D-02 0.490194D+00 8 0.150666D-02 -0.392478D-01 0.512628D+00 9 0.222972D-02 -0.226871D+00 -0.131252D+00 0.219505D+00 10 -0.251300D-01 0.286124D-02 0.707320D-02 0.970917D-02 0.711050D-01 11 -0.182935D-02 -0.470520D-03 -0.219880D-01 -0.179929D-01 0.374079D-01 12 -0.123753D-02 0.447857D-02 -0.457906D-02 0.323208D-02 0.618651D-01 13 0.195190D-01 0.515840D-02 0.871923D-02 -0.950444D-02 0.353307D-02 14 -0.636495D-03 -0.101849D-01 -0.211292D-01 0.227139D-01 0.405141D-02 15 0.372529D-02 0.936721D-03 -0.129181D-02 -0.855407D-03 0.787684D-02 16 -0.742241D-01 0.266514D-02 -0.189509D-02 0.264107D-03 -0.557198D-02 17 -0.127082D+00 0.753184D-03 0.165311D-02 0.943103D-03 0.883876D-04 18 -0.105155D+00 -0.463641D-03 -0.129328D-02 -0.251273D-03 0.220101D-04 19 0.623720D-01 -0.468472D-02 -0.207421D-02 0.162158D-02 0.156948D-02 20 -0.114026D+00 -0.175359D-03 0.543765D-03 0.383656D-03 0.265605D-03 21 -0.723526D-01 0.302313D-03 -0.511828D-03 0.134077D-03 0.475853D-03 22 -0.647395D-03 -0.918556D-01 -0.841462D-01 0.793327D-01 0.171034D-04 23 -0.673800D-03 -0.825348D-01 -0.211639D+00 0.122647D+00 -0.112882D-03 24 -0.221003D-03 0.825676D-01 0.127239D+00 -0.103663D+00 -0.107423D-04 25 0.452583D-03 -0.283696D+00 0.381925D-01 0.128355D+00 -0.857972D-03 26 -0.174043D-02 0.351376D-01 -0.536930D-01 -0.221775D-02 -0.798412D-04 27 0.128979D-03 0.125208D+00 -0.483198D-02 -0.694128D-01 -0.861959D-03 11 12 13 14 15 11 0.115746D+00 12 0.109721D+00 0.208818D+00 13 0.355977D-02 -0.673705D-02 0.789566D-01 14 0.739288D-02 -0.116268D-01 0.437954D-01 0.116299D+00 15 0.122081D-01 -0.238702D-01 -0.709695D-01 -0.106663D+00 0.200874D+00 16 -0.521802D-03 0.179755D-03 -0.550098D-03 -0.363528D-03 0.200170D-03 17 0.809550D-03 0.835604D-03 0.332460D-03 0.147922D-03 0.225780D-03 18 -0.411081D-03 0.621567D-03 -0.605613D-03 -0.344091D-03 -0.790759D-03 19 0.536419D-04 -0.227197D-03 -0.107307D-02 -0.224848D-03 0.507483D-03 20 0.389131D-03 0.122452D-03 0.127282D-03 -0.840729D-03 0.272027D-03 21 0.109617D-02 0.844072D-03 -0.338777D-03 0.748118D-03 0.175721D-04 22 0.626358D-03 -0.732317D-04 -0.291178D-03 0.276826D-02 -0.583727D-03 23 -0.301783D-03 -0.291447D-03 0.222318D-02 -0.452019D-02 -0.596980D-03 24 0.803124D-03 -0.679963D-03 0.433203D-03 0.525279D-04 0.694337D-03 25 0.255181D-03 -0.174357D-04 0.506718D-03 -0.234162D-03 -0.239276D-03 26 -0.105915D-02 -0.607229D-03 -0.446060D-03 0.146774D-02 0.139965D-03 27 -0.207060D-04 -0.172029D-04 -0.789115D-03 -0.876636D-03 0.790410D-03 16 17 18 19 20 16 0.121682D+00 17 0.103979D+00 0.186812D+00 18 0.814471D-01 0.134974D+00 0.103898D+00 19 0.859532D-02 -0.109997D-01 -0.663810D-02 0.136700D+00 20 0.114954D-01 -0.848452D-02 -0.579875D-02 -0.123584D+00 0.204577D+00 21 0.814755D-02 -0.865885D-02 -0.219830D-02 -0.667506D-01 0.117630D+00 22 -0.179634D-03 -0.184235D-03 -0.219294D-03 0.102676D-03 -0.485164D-04 23 0.489697D-03 -0.332538D-04 0.336745D-03 0.106189D-03 0.178073D-03 24 -0.394434D-03 0.493344D-04 -0.189869D-03 -0.144202D-03 -0.170697D-03 25 0.130060D-03 -0.318772D-04 0.823907D-04 -0.588014D-03 -0.157634D-03 26 0.119005D-03 0.137819D-03 0.210447D-03 0.145687D-02 0.680069D-04 27 0.498662D-04 0.147180D-03 -0.165136D-03 -0.337821D-03 -0.399560D-03 21 22 23 24 25 21 0.719439D-01 22 -0.102168D-03 0.901179D-01 23 -0.116346D-03 0.889405D-01 0.221186D+00 24 -0.155151D-03 -0.831291D-01 -0.132894D+00 0.101886D+00 25 0.187354D-03 -0.502605D-02 0.450391D-02 0.175238D-02 0.293879D+00 26 0.487366D-03 -0.180795D-01 0.519564D-02 0.819590D-02 -0.418073D-01 27 0.117191D-02 0.111742D-01 -0.322979D-02 -0.204551D-02 -0.133022D+00 26 27 26 0.501321D-01 27 0.461820D-02 0.689309D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.312630D+00 2 0.120935D-01 0.312806D+00 3 0.599107D-02 0.150743D-01 0.303867D+00 4 0.151928D-01 0.594601D-02 0.483677D-02 0.304142D+00 5 0.174528D-02 -0.403769D-03 -0.493294D-04 0.137578D-03 0.359758D+00 6 0.102832D-02 0.445434D-03 0.689666D-03 0.139170D-03 0.506970D-04 7 -0.409439D-03 0.189176D-02 0.145783D-03 -0.644659D-04 0.301364D-03 8 0.427510D-03 0.106596D-02 0.135959D-03 0.705689D-03 -0.264940D-04 9 0.144530D-01 0.144934D-01 -0.558489D-02 -0.556188D-02 -0.357803D-02 10 0.966984D-02 -0.154411D-01 0.413812D-02 -0.102221D-02 0.370832D-02 11 0.789181D-02 -0.138257D-01 -0.210761D-02 0.208349D-02 0.616345D-03 12 -0.138098D-01 0.781233D-02 0.200644D-02 -0.212108D-02 -0.288444D-03 13 -0.153422D-01 0.973174D-02 -0.100972D-02 0.405414D-02 0.909662D-03 14 -0.500188D-02 -0.491737D-02 0.355192D-02 0.356035D-02 -0.110928D-02 15 0.795234D-02 -0.457989D-02 0.343608D-02 0.106016D-03 0.386650D-02 16 0.930810D-02 0.424769D-02 -0.253699D-02 0.966353D-03 -0.104566D-01 17 -0.172296D-01 0.431602D-03 -0.855081D-03 -0.101795D-02 0.663475D-02 18 -0.460831D-02 0.818502D-02 0.486037D-04 0.352969D-02 0.384811D-03 19 0.430461D-02 0.943077D-02 0.100296D-02 -0.259827D-02 0.685499D-04 20 0.425427D-03 -0.174960D-01 -0.990861D-03 -0.871959D-03 -0.455197D-03 21 -0.907922D-03 0.731191D-03 -0.281286D-02 0.340173D-02 -0.832911D-03 22 -0.172240D-02 0.178254D-02 -0.241443D-02 0.389555D-02 0.653351D-04 23 -0.929977D-03 0.930589D-02 -0.919956D-03 -0.428155D-02 -0.859916D-03 24 -0.174445D-02 0.103572D-01 -0.521531D-03 -0.378774D-02 0.383295D-04 25 0.241417D-02 -0.119460D-01 0.440349D-02 0.468079D-03 0.129356D-03 26 0.159969D-02 -0.108947D-01 0.480192D-02 0.961892D-03 0.102760D-02 27 0.615067D-03 -0.121232D-02 0.347480D-02 -0.286584D-02 0.118461D-02 28 0.165091D-02 -0.164521D-02 0.389508D-02 -0.244314D-02 0.113259D-02 29 -0.119660D-01 0.227375D-02 0.508964D-03 0.436235D-02 -0.858729D-03 30 -0.109301D-01 0.184086D-02 0.929239D-03 0.478505D-02 -0.910746D-03 31 0.934854D-02 -0.117305D-02 -0.419968D-02 -0.922099D-03 0.117868D-03 32 0.103844D-01 -0.160594D-02 -0.377941D-02 -0.499394D-03 0.658508D-04 6 7 8 9 10 6 0.361113D+00 7 -0.266638D-04 0.360555D+00 8 0.167788D-03 -0.151985D-03 0.360711D+00 9 0.459222D-02 -0.356384D-02 0.460940D-02 0.116356D+00 10 -0.226399D-02 0.914167D-03 -0.183068D-02 -0.405479D-01 0.562360D-01 11 -0.635925D-03 -0.316891D-03 -0.814383D-03 -0.346402D-01 0.103497D-02 12 -0.791157D-03 0.558090D-03 -0.639835D-03 -0.346073D-01 -0.229555D-01 13 -0.182769D-02 0.375864D-02 -0.225713D-02 -0.405423D-01 0.210381D-01 14 0.481689D-03 -0.109286D-02 0.486352D-03 0.237739D-01 -0.119959D-01 15 -0.102757D-01 0.395171D-03 -0.520390D-03 -0.105275D-01 0.993330D-02 16 0.334570D-02 0.598010D-04 0.868742D-03 0.118887D-01 -0.836171D-02 17 0.697078D-02 -0.457284D-03 -0.353452D-03 -0.141625D-02 -0.152837D-02 18 -0.520213D-03 0.401229D-02 -0.101737D-01 -0.106059D-01 0.391510D-02 19 0.874596D-03 -0.103809D-01 0.339794D-02 0.119500D-01 -0.471963D-02 20 -0.359500D-03 0.644381D-02 0.684706D-02 -0.140346D-02 0.879350D-03 21 -0.359838D-03 0.122850D-02 -0.527527D-03 0.110717D-02 0.367909D-02 22 0.516201D-03 0.117469D-02 -0.603547D-03 0.443598D-03 0.402727D-02 23 0.131390D-03 0.994376D-04 0.523090D-03 0.770846D-02 -0.113439D-01 24 0.100743D-02 0.456326D-04 0.447070D-03 0.704489D-02 -0.109957D-01 25 -0.838815D-03 -0.870035D-03 -0.302546D-03 -0.380317D-02 0.505795D-02 26 0.372246D-04 -0.923840D-03 -0.378566D-03 -0.446674D-02 0.540613D-02 27 -0.532219D-03 -0.973522D-03 -0.474029D-03 0.107944D-02 0.122213D-01 28 -0.604277D-03 0.177028D-03 0.665280D-03 0.466010D-03 0.129142D-01 29 -0.304670D-03 0.197198D-04 -0.959481D-03 -0.386938D-02 -0.140450D-01 30 -0.376729D-03 0.117027D-02 0.179828D-03 -0.448282D-02 -0.133520D-01 31 0.514541D-03 -0.988331D-03 0.546743D-05 0.766707D-02 0.828941D-03 32 0.442483D-03 0.162219D-03 0.114478D-02 0.705363D-02 0.152187D-02 11 12 13 14 15 11 0.517826D-01 12 0.184597D-01 0.516541D-01 13 -0.230671D-01 0.100277D-02 0.563851D-01 14 -0.105526D-01 -0.105555D-01 -0.120272D-01 0.210459D-01 15 0.148826D-02 -0.140408D-02 0.382910D-02 -0.247621D-02 0.745829D-01 16 -0.183078D-02 -0.247486D-03 -0.467107D-02 0.218795D-02 -0.409856D-01 17 0.308262D-03 0.164145D-02 0.898863D-03 0.293633D-03 -0.333320D-01 18 -0.142710D-02 0.134321D-02 0.100860D-01 -0.246209D-02 0.915735D-03 19 -0.274791D-03 -0.175946D-02 -0.841210D-02 0.217537D-02 -0.145685D-02 20 0.167866D-02 0.361552D-03 -0.161231D-02 0.294132D-03 0.530353D-03 21 -0.506129D-02 -0.119820D-01 0.122950D-01 -0.316494D-03 0.385358D-03 22 -0.539355D-02 -0.119786D-01 0.129418D-01 -0.242616D-03 0.950146D-03 23 -0.504472D-02 0.128510D-01 0.874013D-03 -0.655034D-02 -0.121130D-02 24 -0.537698D-02 0.128544D-01 0.152084D-02 -0.647646D-02 -0.646513D-03 25 0.989017D-02 -0.233764D-02 -0.140878D-01 0.647438D-02 0.194036D-02 26 0.955791D-02 -0.233424D-02 -0.134409D-01 0.654825D-02 0.250514D-02 27 -0.119437D-01 -0.497454D-02 0.365028D-02 -0.305468D-03 0.239614D-02 28 -0.119995D-01 -0.539546D-02 0.403566D-02 -0.222324D-03 0.235141D-02 29 -0.231095D-02 0.991501D-02 0.505736D-02 0.644261D-02 -0.186397D-02 30 -0.236679D-02 0.949409D-02 0.544274D-02 0.652575D-02 -0.190869D-02 31 0.129414D-01 -0.496727D-02 -0.114068D-01 -0.655641D-02 -0.251689D-03 32 0.128856D-01 -0.538819D-02 -0.110214D-01 -0.647327D-02 -0.296412D-03 16 17 18 19 20 16 0.752609D-01 17 -0.340796D-01 0.669906D-01 18 -0.145453D-02 0.532355D-03 0.752297D-01 19 0.270062D-02 -0.124202D-02 -0.414313D-01 0.757237D-01 20 -0.123659D-02 0.707103D-03 -0.333800D-01 -0.339677D-01 0.666729D-01 21 -0.809701D-03 0.224527D-03 0.249582D-02 -0.170600D-02 -0.772370D-03 22 -0.105200D-02 0.285980D-03 0.246482D-02 -0.177025D-02 -0.716699D-03 23 0.848388D-03 0.144152D-03 -0.329997D-03 0.905559D-03 -0.614008D-03 24 0.606093D-03 0.205605D-03 -0.360997D-03 0.841305D-03 -0.558337D-03 25 -0.198205D-02 -0.165377D-03 -0.189217D-02 0.814937D-03 0.107552D-02 26 -0.222435D-02 -0.103924D-03 -0.192317D-02 0.750683D-03 0.113119D-02 27 -0.166897D-02 -0.716725D-03 0.205660D-03 -0.831451D-03 0.358839D-03 28 -0.169283D-02 -0.679647D-03 0.997715D-03 -0.960273D-03 0.205640D-03 29 0.806864D-03 0.105910D-02 0.182311D-02 -0.204424D-02 -0.573095D-04 30 0.783002D-03 0.109618D-02 0.261517D-02 -0.217306D-02 -0.210509D-03 31 0.845078D-03 -0.622962D-03 -0.135888D-02 0.797498D-03 0.269621D-03 32 0.821216D-03 -0.585883D-03 -0.566823D-03 0.668677D-03 0.116422D-03 21 22 23 24 25 21 0.100914D-01 22 0.804699D-02 0.996381D-02 23 -0.203195D-02 -0.427745D-02 0.115444D-01 24 -0.407635D-02 -0.236063D-02 0.929885D-02 0.110146D-01 25 -0.306635D-02 -0.521068D-02 -0.489310D-02 -0.703743D-02 0.106084D-01 26 -0.511076D-02 -0.329386D-02 -0.713860D-02 -0.532170D-02 0.846409D-02 27 -0.300727D-02 -0.294601D-02 0.960628D-03 0.102190D-02 0.934433D-03 28 -0.292414D-02 -0.318515D-02 0.592761D-03 0.331747D-03 0.100648D-02 29 0.906039D-03 0.995690D-03 -0.100822D-04 0.795694D-04 -0.109139D-02 30 0.989176D-03 0.756545D-03 -0.377949D-03 -0.610579D-03 -0.101935D-02 31 0.925917D-03 0.580022D-03 0.600364D-03 0.254469D-03 -0.180325D-05 32 0.100905D-02 0.340877D-03 0.232497D-03 -0.435680D-03 0.702405D-04 26 27 28 29 30 26 0.102810D-01 27 0.995700D-03 0.101571D-01 28 0.745462D-03 0.798259D-02 0.100072D-01 29 -0.100174D-02 -0.295293D-02 -0.525489D-02 0.106963D-01 30 -0.125198D-02 -0.512748D-02 -0.323029D-02 0.839436D-02 0.102916D-01 31 -0.347698D-03 -0.196000D-02 -0.434797D-02 -0.479405D-02 -0.718202D-02 32 -0.597936D-03 -0.413454D-02 -0.232337D-02 -0.709601D-02 -0.528483D-02 31 32 31 0.116589D-01 32 0.927089D-02 0.110821D-01 Leave Link 716 at Tue Mar 17 18:23:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000993426 RMS 0.000382992 Search for a local minimum. Step number 15 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00013 0.00164 0.00579 0.00663 0.04034 Eigenvalues --- 0.04514 0.08104 0.09682 0.09719 0.10235 Eigenvalues --- 0.11423 0.11949 0.18132 0.29557 0.29951 Eigenvalues --- 0.31552 0.34239 0.36053 0.36108 0.36155 Eigenvalues --- 0.362901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.60721417D-04. Quintic linear search produced a step of 0.56582. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.097 Iteration 1 RMS(Cart)= 0.02656900 RMS(Int)= 0.00053745 Iteration 2 RMS(Cart)= 0.00056567 RMS(Int)= 0.00001681 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81951 0.00002 0.00022 0.00070 0.00092 2.82043 R2 2.81955 0.00020 0.00021 0.00065 0.00086 2.82041 R3 2.10582 -0.00026 -0.00018 -0.00071 -0.00090 2.10493 R4 2.10538 -0.00014 -0.00017 -0.00065 -0.00082 2.10456 R5 2.06549 -0.00004 0.00005 -0.00009 -0.00004 2.06545 R6 2.06332 0.00033 -0.00006 0.00004 -0.00001 2.06330 R7 2.06471 0.00022 -0.00001 -0.00003 -0.00003 2.06468 R8 2.06364 0.00011 0.00001 -0.00001 0.00000 2.06364 A1 2.01183 -0.00099 -0.00136 -0.00430 -0.00567 2.00617 A2 1.89856 0.00062 -0.00033 0.00090 0.00057 1.89913 A3 1.91943 -0.00013 0.00060 0.00029 0.00089 1.92032 A4 1.91974 -0.00016 0.00058 0.00031 0.00088 1.92062 A5 1.89890 0.00072 -0.00025 0.00087 0.00062 1.89951 A6 1.80398 0.00006 0.00103 0.00270 0.00373 1.80770 A7 2.10807 -0.00080 0.00037 -0.00195 -0.00162 2.10645 A8 2.11246 -0.00016 0.00105 0.00192 0.00292 2.11538 A9 2.05705 0.00098 -0.00133 0.00153 0.00016 2.05721 A10 2.09966 -0.00004 -0.00074 -0.00090 -0.00168 2.09798 A11 2.10849 0.00016 0.00066 0.00242 0.00305 2.11154 A12 2.06644 -0.00007 -0.00010 0.00066 0.00052 2.06695 D1 0.63651 0.00007 0.01518 0.02074 0.03592 0.67243 D2 -2.62114 0.00034 0.01593 0.03625 0.05219 -2.56895 D3 2.80151 -0.00037 0.01470 0.01872 0.03342 2.83493 D4 -0.45613 -0.00010 0.01545 0.03424 0.04969 -0.40645 D5 -1.51753 -0.00004 0.01606 0.02255 0.03860 -1.47892 D6 1.50801 0.00023 0.01681 0.03806 0.05487 1.56288 D7 0.66493 -0.00013 0.01742 0.01759 0.03500 0.69993 D8 -2.61942 0.00031 0.01595 0.03567 0.05162 -2.56781 D9 -1.48891 -0.00009 0.01840 0.01936 0.03776 -1.45115 D10 1.50992 0.00035 0.01693 0.03744 0.05437 1.56430 D11 2.82979 -0.00046 0.01701 0.01554 0.03255 2.86234 D12 -0.45456 -0.00001 0.01554 0.03362 0.04916 -0.40540 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.067012 0.001800 NO RMS Displacement 0.026628 0.001200 NO Predicted change in Energy=-3.569180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:23:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014319 -0.015783 0.002570 2 6 0 1.477341 0.008848 0.046431 3 6 0 -0.665756 1.326913 -0.015969 4 1 0 -0.337876 -0.609342 -0.882712 5 1 0 -0.411715 -0.596309 0.865913 6 1 0 2.005547 0.752982 0.648004 7 1 0 2.070497 -0.766404 -0.442746 8 1 0 -0.238346 2.137065 -0.611543 9 1 0 -1.633113 1.489074 0.464085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492507 0.000000 3 C 1.492496 2.516754 0.000000 4 H 1.113879 2.130839 2.146586 0.000000 5 H 1.113685 2.146228 2.130970 1.750231 0.000000 6 H 2.255536 1.092991 2.811781 3.112981 2.776909 7 H 2.260132 1.091853 3.471483 2.453263 2.811209 8 H 2.249906 2.811728 1.092582 2.761556 3.111955 9 H 2.257894 3.469932 1.092030 2.809778 2.449918 6 7 8 9 6 H 0.000000 7 H 1.871494 0.000000 8 H 2.921848 3.713405 0.000000 9 H 3.716921 4.430153 1.876764 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 36.7159938 9.4041573 8.1564282 Leave Link 202 at Tue Mar 17 18:23:06 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 69.0647993504 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 Tue Mar 17 18:23:08 2009, MaxMem= 157286400 cpu: 0.1 (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 Tue Mar 17 18:23:11 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:23:13 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= 0.9748 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= -117.833283342567 Leave Link 401 at Tue Mar 17 18:23:15 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= -117.802999814454 DIIS: error= 1.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802999814454 IErMin= 1 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 8.50D-04 BMatP= 8.50D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 GapD= 0.165 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.46D-04 MaxDP=7.63D-03 OVMax= 1.14D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803542540822 Delta-E= -0.000542726368 Rises=F Damp=F DIIS: error= 2.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803542540822 IErMin= 2 ErrMin= 2.38D-04 ErrMax= 2.38D-04 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 8.50D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 Coeff-Com: -0.123D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.123D+00 0.112D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.61D-03 DE=-5.43D-04 OVMax= 3.33D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803573081628 Delta-E= -0.000030540806 Rises=F Damp=F DIIS: error= 8.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803573081628 IErMin= 3 ErrMin= 8.72D-05 ErrMax= 8.72D-05 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 2.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01-0.555D-01 0.107D+01 Coeff: -0.114D-01-0.555D-01 0.107D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.10D-05 MaxDP=4.82D-04 DE=-3.05D-05 OVMax= 8.45D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803574770178 Delta-E= -0.000001688551 Rises=F Damp=F DIIS: error= 4.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803574770178 IErMin= 4 ErrMin= 4.66D-05 ErrMax= 4.66D-05 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 2.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01-0.179D+00 0.504D+00 0.665D+00 Coeff: 0.105D-01-0.179D+00 0.504D+00 0.665D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.92D-04 DE=-1.69D-06 OVMax= 2.69D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803575197298 Delta-E= -0.000000427120 Rises=F Damp=F DIIS: error= 9.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803575197298 IErMin= 5 ErrMin= 9.60D-06 ErrMax= 9.60D-06 EMaxC= 1.00D-01 BMatC= 4.06D-08 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-02-0.436D-01 0.692D-01 0.196D+00 0.775D+00 Coeff: 0.344D-02-0.436D-01 0.692D-01 0.196D+00 0.775D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=3.85D-05 DE=-4.27D-07 OVMax= 4.05D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803585608920 Delta-E= -0.000010411622 Rises=F Damp=F DIIS: error= 5.87D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803585608920 IErMin= 1 ErrMin= 5.87D-06 ErrMax= 5.87D-06 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=3.85D-05 DE=-1.04D-05 OVMax= 5.79D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803585615249 Delta-E= -0.000000006329 Rises=F Damp=F DIIS: error= 3.64D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803585615249 IErMin= 2 ErrMin= 3.64D-06 ErrMax= 3.64D-06 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D+00 0.760D+00 Coeff: 0.240D+00 0.760D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.88D-07 MaxDP=1.11D-05 DE=-6.33D-09 OVMax= 1.37D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803585615943 Delta-E= -0.000000000694 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803585615943 IErMin= 3 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 1.62D-09 BMatP= 3.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.385D+00 0.631D+00 Coeff: -0.161D-01 0.385D+00 0.631D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=5.06D-06 DE=-6.94D-10 OVMax= 5.42D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803585616364 Delta-E= -0.000000000421 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803585616364 IErMin= 4 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 2.69D-11 BMatP= 1.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-01 0.116D+00 0.227D+00 0.670D+00 Coeff: -0.134D-01 0.116D+00 0.227D+00 0.670D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.31D-08 MaxDP=5.95D-07 DE=-4.21D-10 OVMax= 9.24D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803585616372 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.82D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803585616372 IErMin= 5 ErrMin= 2.82D-08 ErrMax= 2.82D-08 EMaxC= 1.00D-01 BMatC= 3.92D-13 BMatP= 2.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-03-0.156D-01-0.250D-01-0.236D-02 0.104D+01 Coeff: 0.533D-03-0.156D-01-0.250D-01-0.236D-02 0.104D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=2.12D-07 DE=-7.70D-12 OVMax= 5.68D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803585616373 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803585616373 IErMin= 6 ErrMin= 1.24D-08 ErrMax= 1.24D-08 EMaxC= 1.00D-01 BMatC= 6.08D-14 BMatP= 3.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.900D-03-0.101D-01-0.189D-01-0.416D-01 0.219D+00 0.851D+00 Coeff: 0.900D-03-0.101D-01-0.189D-01-0.416D-01 0.219D+00 0.851D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.38D-09 MaxDP=4.15D-08 DE=-5.40D-13 OVMax= 1.35D-07 SCF Done: E(UB+HF-LYP) = -117.803585616 A.U. after 11 cycles Convg = 0.3376D-08 -V/T = 2.0085 S**2 = 0.9714 KE= 1.168065936303D+02 PE=-4.102619818426D+02 EE= 1.065870032456D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9714, after 0.0503 Leave Link 502 at Tue Mar 17 18:23:32 2009, MaxMem= 157286400 cpu: 15.0 (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 Tue Mar 17 18:23:34 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 Tue Mar 17 18:23:36 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 Tue Mar 17 18:23:38 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 Tue Mar 17 18:24:37 2009, MaxMem= 157286400 cpu: 57.0 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.13D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:25:30 2009, MaxMem= 157286400 cpu: 51.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 18:25:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 18:25:33 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 Tue Mar 17 18:26:26 2009, MaxMem= 157286400 cpu: 51.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.43013603D-02-1.34603538D-01-7.29831953D-03 Polarizability= 3.88318238D+01-4.20959068D+00 3.44617147D+01 -1.76498923D+00 1.16713620D+00 2.54298272D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588423 -0.001097199 0.000294650 2 6 0.001062413 0.000115815 0.000800463 3 6 -0.000139401 -0.000150881 -0.001133967 4 1 -0.000146242 0.000506500 0.000046578 5 1 0.000500082 -0.000008562 0.000014862 6 1 -0.000787968 0.000458019 0.000046692 7 1 -0.000289243 -0.000305877 -0.000620193 8 1 0.000284670 0.000272465 0.000194658 9 1 0.000104112 0.000209721 0.000356259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133967 RMS 0.000510916 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.468497D+00 2 0.218882D-02 0.471531D+00 3 -0.410211D-02 0.190015D-02 0.466653D+00 4 -0.234452D+00 -0.262622D-02 -0.136154D-01 0.542174D+00 5 -0.474205D-02 -0.635609D-01 -0.164089D-01 -0.166057D-01 0.432329D+00 6 -0.247684D-02 -0.194003D-01 -0.528683D-01 0.133618D-01 0.272036D+00 7 -0.955194D-01 0.657047D-01 0.978501D-02 -0.224800D-01 0.306556D-01 8 0.667463D-01 -0.203069D+00 0.166124D-01 0.670306D-02 -0.351444D-02 9 0.170412D-01 0.872841D-02 -0.524307D-01 0.997179D-04 -0.355945D-02 10 -0.570268D-01 -0.285278D-01 -0.528662D-01 -0.146995D-01 -0.198142D-01 11 -0.391463D-01 -0.101289D+00 -0.104229D+00 -0.158490D-02 -0.724838D-03 12 -0.599788D-01 -0.934801D-01 -0.189197D+00 0.136152D-02 -0.760197D-03 13 -0.670569D-01 -0.466557D-01 0.700120D-01 -0.199980D-01 -0.118892D-01 14 -0.354362D-01 -0.986970D-01 0.959695D-01 -0.448067D-02 0.547579D-03 15 0.574048D-01 0.974676D-01 -0.182058D+00 0.559496D-02 -0.227465D-02 16 -0.722753D-02 -0.172974D-01 -0.163341D-01 -0.117649D+00 -0.921542D-01 17 0.324219D-02 0.146029D-03 -0.144243D-02 -0.939194D-01 -0.173939D+00 18 0.256966D-02 0.353213D-02 0.401822D-02 -0.782838D-01 -0.134195D+00 19 -0.732104D-02 0.205058D-01 0.104052D-01 -0.135655D+00 0.111728D+00 20 -0.390036D-02 0.502140D-02 0.206181D-02 0.114004D+00 -0.188826D+00 21 -0.619619D-02 0.142060D-03 0.859608D-03 0.698711D-01 -0.115597D+00 22 0.431603D-02 0.920362D-02 -0.605087D-02 0.241013D-02 0.611600D-03 23 -0.114310D-01 -0.120471D-01 0.153990D-01 -0.206749D-02 0.206226D-02 24 -0.204932D-02 -0.426806D-02 0.415643D-02 0.985390D-03 0.102726D-02 25 -0.420936D-02 -0.249578D-02 0.276645D-02 0.349289D-03 0.221024D-02 26 0.224785D-01 0.196549D-02 -0.986239D-02 0.577101D-03 -0.437431D-02 27 -0.221235D-02 0.537817D-02 0.867247D-03 0.624693D-03 -0.268579D-03 6 7 8 9 10 6 0.245618D+00 7 0.362521D-02 0.473078D+00 8 0.150744D-02 -0.481136D-01 0.507466D+00 9 0.228127D-02 -0.236056D+00 -0.132943D+00 0.240560D+00 10 -0.256472D-01 0.266986D-02 0.709457D-02 0.979352D-02 0.705302D-01 11 -0.181341D-02 -0.152721D-03 -0.217598D-01 -0.180786D-01 0.368683D-01 12 -0.161989D-02 0.447514D-02 -0.454115D-02 0.334309D-02 0.610409D-01 13 0.196602D-01 0.514495D-02 0.868631D-02 -0.974269D-02 0.345110D-02 14 -0.674388D-03 -0.102825D-01 -0.209232D-01 0.231743D-01 0.423255D-02 15 0.382837D-02 0.110749D-02 -0.123950D-02 -0.123024D-02 0.799910D-02 16 -0.765617D-01 0.268907D-02 -0.189436D-02 0.283829D-03 -0.563851D-02 17 -0.130582D+00 0.787208D-03 0.173473D-02 0.101785D-02 0.570358D-05 18 -0.114857D+00 -0.445319D-03 -0.132924D-02 -0.216307D-03 0.714165D-04 19 0.683727D-01 -0.453883D-02 -0.193820D-02 0.165874D-02 0.161198D-02 20 -0.118528D+00 -0.291658D-03 0.525432D-03 0.502122D-03 0.243055D-03 21 -0.822417D-01 0.469621D-03 -0.533856D-03 0.585610D-04 0.480083D-03 22 -0.694545D-03 -0.881704D-01 -0.798756D-01 0.814688D-01 0.825660D-04 23 -0.724845D-03 -0.781427D-01 -0.205928D+00 0.126401D+00 -0.130467D-03 24 -0.189544D-03 0.843876D-01 0.130508D+00 -0.113165D+00 -0.863301D-05 25 0.360474D-03 -0.272873D+00 0.425914D-01 0.135453D+00 -0.980884D-03 26 -0.181974D-02 0.398356D-01 -0.545315D-01 -0.524260D-02 0.283413D-04 27 0.484721D-04 0.132651D+00 -0.804050D-02 -0.792008D-01 -0.863003D-03 11 12 13 14 15 11 0.116586D+00 12 0.110555D+00 0.209946D+00 13 0.363857D-02 -0.665586D-02 0.799360D-01 14 0.744663D-02 -0.117284D-01 0.440270D-01 0.115481D+00 15 0.121668D-01 -0.234848D-01 -0.720402D-01 -0.106298D+00 0.201988D+00 16 -0.496456D-03 0.107876D-03 -0.404015D-03 -0.340334D-03 0.232688D-03 17 0.842263D-03 0.770549D-03 0.322238D-03 0.197569D-03 0.221040D-03 18 -0.394808D-03 0.751800D-03 -0.648007D-03 -0.367013D-03 -0.660138D-03 19 0.887267D-04 -0.186093D-03 -0.131542D-02 -0.173048D-03 0.494868D-03 20 0.373104D-03 0.138741D-03 0.140901D-04 -0.968277D-03 0.366576D-03 21 0.106723D-02 0.886048D-03 -0.263240D-03 0.791845D-03 -0.375257D-04 22 0.580356D-03 -0.545033D-04 -0.257001D-03 0.273331D-02 -0.559233D-03 23 -0.177703D-03 -0.312459D-03 0.229385D-02 -0.458765D-02 -0.502618D-03 24 0.838690D-03 -0.549231D-03 0.436265D-03 0.000000D+00 0.819262D-03 25 0.204443D-03 -0.110170D-03 0.499252D-03 -0.280095D-03 -0.234469D-03 26 -0.129659D-02 -0.642241D-03 -0.437233D-03 0.150341D-02 0.925653D-04 27 -0.112139D-03 -0.761990D-04 -0.758495D-03 -0.867485D-03 0.835410D-03 16 17 18 19 20 16 0.119736D+00 17 0.100295D+00 0.178783D+00 18 0.839187D-01 0.138481D+00 0.114133D+00 19 0.857389D-02 -0.105490D-01 -0.704490D-02 0.139119D+00 20 0.113418D-01 -0.786593D-02 -0.624304D-02 -0.121172D+00 0.191565D+00 21 0.868872D-02 -0.865939D-02 -0.280414D-02 -0.732071D-01 0.122351D+00 22 -0.180051D-03 -0.154481D-03 -0.209695D-03 0.104294D-03 -0.304486D-04 23 0.437869D-03 -0.424760D-04 0.313024D-03 0.110963D-03 0.151893D-03 24 -0.370972D-03 0.501798D-04 -0.197672D-03 -0.140949D-03 -0.158033D-03 25 0.998263D-04 -0.297331D-04 0.718719D-04 -0.579522D-03 -0.208388D-03 26 0.107798D-03 0.143211D-03 0.202207D-03 0.139925D-02 0.228598D-04 27 0.349624D-04 0.142925D-03 -0.168188D-03 -0.352430D-03 -0.490509D-03 21 22 23 24 25 21 0.822489D-01 22 -0.103580D-03 0.863758D-01 23 -0.100509D-03 0.843900D-01 0.215154D+00 24 -0.157141D-03 -0.851905D-01 -0.136766D+00 0.111912D+00 25 0.260561D-03 -0.468137D-02 0.453899D-02 0.195117D-02 0.282376D+00 26 0.538490D-03 -0.174583D-01 0.541510D-02 0.876894D-02 -0.465310D-01 27 0.118741D-02 0.113942D-01 -0.370665D-02 -0.262948D-02 -0.140519D+00 26 27 26 0.511524D-01 27 0.796477D-02 0.791361D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.311904D+00 2 0.123361D-01 0.312129D+00 3 0.580204D-02 0.150462D-01 0.304916D+00 4 0.151751D-01 0.576864D-02 0.465337D-02 0.305084D+00 5 0.178163D-02 -0.451824D-03 -0.658562D-04 0.162463D-03 0.359828D+00 6 0.975823D-03 0.523240D-03 0.698305D-03 0.113008D-03 0.439171D-04 7 -0.459562D-03 0.193079D-02 0.171128D-03 -0.797074D-04 0.284700D-03 8 0.506063D-03 0.101091D-02 0.108766D-03 0.711985D-03 -0.970026D-05 9 0.134915D-01 0.135119D-01 -0.573722D-02 -0.571205D-02 -0.361556D-02 10 0.100000D-01 -0.151810D-01 0.416343D-02 -0.969527D-03 0.374515D-02 11 0.813942D-02 -0.134648D-01 -0.207889D-02 0.215297D-02 0.594677D-03 12 -0.134544D-01 0.806835D-02 0.208163D-02 -0.209329D-02 -0.282671D-03 13 -0.150906D-01 0.100647D-01 -0.955933D-03 0.408206D-02 0.905855D-03 14 -0.503583D-02 -0.495630D-02 0.348694D-02 0.349806D-02 -0.109288D-02 15 0.781755D-02 -0.457084D-02 0.354632D-02 -0.309171D-04 0.380756D-02 16 0.945722D-02 0.417526D-02 -0.268267D-02 0.111365D-02 -0.104563D-01 17 -0.172777D-01 0.489880D-03 -0.824255D-03 -0.103411D-02 0.667873D-02 18 -0.459866D-02 0.805995D-02 -0.848276D-04 0.363845D-02 0.328393D-03 19 0.423077D-02 0.955927D-02 0.115033D-02 -0.274450D-02 0.938701D-04 20 0.486334D-03 -0.175512D-01 -0.100914D-02 -0.839748D-03 -0.425596D-03 21 -0.872546D-03 0.720816D-03 -0.285140D-02 0.345847D-02 -0.769366D-03 22 -0.188426D-02 0.187807D-02 -0.242295D-02 0.398361D-02 -0.272715D-04 23 -0.967527D-03 0.914736D-02 -0.968003D-03 -0.419732D-02 -0.800065D-03 24 -0.197924D-02 0.103046D-01 -0.539553D-03 -0.367218D-02 -0.579707D-04 25 0.270712D-02 -0.119553D-01 0.432363D-02 0.554938D-03 0.233234D-03 26 0.169541D-02 -0.107981D-01 0.475208D-02 0.108008D-02 0.975328D-03 27 0.610037D-03 -0.117898D-02 0.352888D-02 -0.290271D-02 0.120729D-02 28 0.174877D-02 -0.180340D-02 0.398344D-02 -0.245183D-02 0.114565D-02 29 -0.119764D-01 0.256161D-02 0.593185D-03 0.428411D-02 -0.864660D-03 30 -0.108376D-01 0.193719D-02 0.104774D-02 0.473499D-02 -0.926291D-03 31 0.919151D-02 -0.121708D-02 -0.411853D-02 -0.972362D-03 0.911851D-04 32 0.103302D-01 -0.184150D-02 -0.366397D-02 -0.521479D-03 0.295543D-04 6 7 8 9 10 6 0.361107D+00 7 -0.120436D-04 0.360622D+00 8 0.158552D-03 -0.162623D-03 0.360720D+00 9 0.450530D-02 -0.360316D-02 0.451027D-02 0.115121D+00 10 -0.228349D-02 0.908992D-03 -0.185035D-02 -0.399743D-01 0.560563D-01 11 -0.503061D-03 -0.305596D-03 -0.789389D-03 -0.342989D-01 0.619984D-03 12 -0.764541D-03 0.539859D-03 -0.506023D-03 -0.342688D-01 -0.230127D-01 13 -0.185803D-02 0.378978D-02 -0.227146D-02 -0.399516D-01 0.209000D-01 14 0.486867D-03 -0.107653D-02 0.489660D-03 0.236539D-01 -0.119504D-01 15 -0.102337D-01 0.338567D-03 -0.490531D-03 -0.101754D-01 0.994579D-02 16 0.320819D-02 0.841077D-04 0.842111D-03 0.113835D-01 -0.831708D-02 17 0.705239D-02 -0.425790D-03 -0.356817D-03 -0.124125D-02 -0.159712D-02 18 -0.484962D-03 0.394630D-02 -0.101352D-01 -0.102608D-01 0.401618D-02 19 0.840702D-03 -0.103832D-01 0.325485D-02 0.114507D-01 -0.484043D-02 20 -0.361228D-03 0.649172D-02 0.693338D-02 -0.122543D-02 0.878263D-03 21 -0.258976D-03 0.124689D-02 -0.575481D-03 0.130259D-02 0.360471D-02 22 0.457473D-03 0.118551D-02 -0.658919D-03 0.827471D-03 0.389947D-02 23 0.187764D-03 0.711612D-04 0.557677D-03 0.779221D-02 -0.113980D-01 24 0.904214D-03 0.978322D-05 0.474239D-03 0.731709D-02 -0.111033D-01 25 -0.728600D-03 -0.875533D-03 -0.271725D-03 -0.364003D-02 0.496341D-02 26 -0.121499D-04 -0.936911D-03 -0.355163D-03 -0.411515D-02 0.525817D-02 27 -0.579748D-03 -0.907859D-03 -0.364940D-03 0.125316D-02 0.123641D-01 28 -0.657834D-03 0.798005D-04 0.621583D-03 0.819571D-03 0.129380D-01 29 -0.276590D-03 0.125468D-03 -0.846636D-03 -0.369794D-02 -0.141920D-01 30 -0.354676D-03 0.111313D-02 0.139887D-03 -0.413153D-02 -0.136181D-01 31 0.549087D-03 -0.925434D-03 0.634035D-04 0.775402D-02 0.763858D-03 32 0.471001D-03 0.622256D-04 0.104993D-02 0.732043D-02 0.133779D-02 11 12 13 14 15 11 0.516956D-01 12 0.185500D-01 0.515775D-01 13 -0.231201D-01 0.584868D-03 0.561814D-01 14 -0.105488D-01 -0.105526D-01 -0.119790D-01 0.210666D-01 15 0.103737D-02 -0.157084D-02 0.393535D-02 -0.239337D-02 0.746379D-01 16 -0.127469D-02 -0.349364D-04 -0.479589D-02 0.209143D-02 -0.411103D-01 17 0.208882D-03 0.159344D-02 0.900231D-03 0.308388D-03 -0.333300D-01 18 -0.158818D-02 0.906295D-03 0.100936D-01 -0.238198D-02 0.908798D-03 19 -0.653618D-04 -0.120990D-02 -0.836823D-02 0.207907D-02 -0.143442D-02 20 0.162864D-02 0.257872D-03 -0.167795D-02 0.311695D-03 0.516239D-03 21 -0.517573D-02 -0.121535D-01 0.124227D-01 -0.294780D-03 0.398421D-03 22 -0.550479D-02 -0.122120D-01 0.129528D-01 -0.201394D-03 0.922523D-03 23 -0.502245D-02 0.129224D-01 0.805256D-03 -0.654166D-02 -0.117957D-02 24 -0.535151D-02 0.128639D-01 0.133536D-02 -0.644828D-02 -0.655468D-03 25 0.984322D-02 -0.229085D-02 -0.142320D-01 0.648395D-02 0.188462D-02 26 0.951416D-02 -0.234937D-02 -0.137019D-01 0.657733D-02 0.240872D-02 27 -0.121097D-01 -0.509034D-02 0.358369D-02 -0.286708D-03 0.252524D-02 28 -0.122268D-01 -0.549876D-02 0.391826D-02 -0.184717D-03 0.247584D-02 29 -0.226585D-02 0.986547D-02 0.495783D-02 0.645430D-02 -0.189951D-02 30 -0.238298D-02 0.945705D-02 0.529240D-02 0.655629D-02 -0.194891D-02 31 0.130081D-01 -0.495320D-02 -0.114565D-01 -0.654600D-02 -0.360790D-03 32 0.128910D-01 -0.536162D-02 -0.111219D-01 -0.644401D-02 -0.410186D-03 16 17 18 19 20 16 0.752631D-01 17 -0.340143D-01 0.670367D-01 18 -0.142924D-02 0.514905D-03 0.752679D-01 19 0.262574D-02 -0.119101D-02 -0.415707D-01 0.756892D-01 20 -0.118956D-02 0.675395D-03 -0.333691D-01 -0.338711D-01 0.667157D-01 21 -0.808576D-03 0.234401D-03 0.262053D-02 -0.184501D-02 -0.762295D-03 22 -0.110155D-02 0.327369D-03 0.258383D-02 -0.190974D-02 -0.698740D-03 23 0.810875D-03 0.177629D-03 -0.432986D-03 0.101782D-02 -0.614992D-03 24 0.517906D-03 0.270596D-03 -0.469687D-03 0.953088D-03 -0.551436D-03 25 -0.185781D-02 -0.208088D-03 -0.192428D-02 0.840704D-03 0.107991D-02 26 -0.215078D-02 -0.115120D-03 -0.196099D-02 0.775975D-03 0.114347D-02 27 -0.180865D-02 -0.709095D-03 0.222078D-03 -0.824057D-03 0.363051D-03 28 -0.183147D-02 -0.666230D-03 0.965475D-03 -0.100829D-02 0.243348D-03 29 0.833653D-03 0.106577D-02 0.176964D-02 -0.191679D-02 -0.100820D-03 30 0.810833D-03 0.110864D-02 0.251304D-02 -0.210102D-02 -0.220523D-03 31 0.958893D-03 -0.620790D-03 -0.132651D-02 0.766635D-03 0.299831D-03 32 0.936073D-03 -0.577925D-03 -0.583110D-03 0.582402D-03 0.180128D-03 21 22 23 24 25 21 0.102492D-01 22 0.815241D-02 0.995279D-02 23 -0.199117D-02 -0.427598D-02 0.116874D-01 24 -0.408795D-02 -0.247560D-02 0.940254D-02 0.110149D-01 25 -0.310554D-02 -0.529288D-02 -0.484060D-02 -0.702793D-02 0.106729D-01 26 -0.520232D-02 -0.349250D-02 -0.712541D-02 -0.541559D-02 0.848557D-02 27 -0.300793D-02 -0.295661D-02 0.944761D-03 0.996076D-03 0.933414D-03 28 -0.293623D-02 -0.323493D-02 0.617389D-03 0.318681D-03 0.975031D-03 29 0.903063D-03 0.961395D-03 0.370986D-04 0.954310D-04 -0.114200D-02 30 0.974767D-03 0.683076D-03 -0.290273D-03 -0.581964D-03 -0.110038D-02 31 0.916050D-03 0.608164D-03 0.593290D-03 0.285403D-03 0.462548D-04 32 0.987755D-03 0.329845D-03 0.265918D-03 -0.391992D-03 0.878718D-04 26 27 28 29 30 26 0.101954D-01 27 0.984729D-03 0.103094D-01 28 0.676323D-03 0.809909D-02 0.999517D-02 29 -0.108367D-02 -0.300010D-02 -0.532681D-02 0.107524D-01 30 -0.139207D-02 -0.521038D-02 -0.343072D-02 0.842569D-02 0.102053D-01 31 -0.261632D-03 -0.192704D-02 -0.434132D-02 -0.474957D-02 -0.716385D-02 32 -0.570038D-03 -0.413731D-02 -0.244524D-02 -0.707627D-02 -0.538420D-02 31 32 31 0.117947D-01 32 0.938045D-02 0.110725D-01 Leave Link 716 at Tue Mar 17 18:26:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001069303 RMS 0.000398766 Search for a local minimum. Step number 16 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.03D+00 RLast= 1.55D-01 DXMaxT set to 1.41D-01 Eigenvalues --- -0.00043 0.00164 0.00576 0.00654 0.04082 Eigenvalues --- 0.04523 0.08100 0.09673 0.09709 0.10201 Eigenvalues --- 0.11426 0.12094 0.17961 0.29614 0.29990 Eigenvalues --- 0.31529 0.34182 0.36061 0.36111 0.36160 Eigenvalues --- 0.362831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.17969148D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.084 Iteration 1 RMS(Cart)= 0.02407567 RMS(Int)= 0.00046690 Iteration 2 RMS(Cart)= 0.00048632 RMS(Int)= 0.00003392 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00003392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82043 0.00000 0.00000 0.00094 0.00094 2.82137 R2 2.82041 0.00020 0.00000 0.00088 0.00088 2.82129 R3 2.10493 -0.00026 0.00000 -0.00100 -0.00100 2.10392 R4 2.10456 -0.00016 0.00000 -0.00094 -0.00094 2.10362 R5 2.06545 -0.00004 0.00000 -0.00009 -0.00009 2.06536 R6 2.06330 0.00034 0.00000 0.00004 0.00004 2.06335 R7 2.06468 0.00021 0.00000 -0.00005 -0.00005 2.06463 R8 2.06364 0.00010 0.00000 -0.00002 -0.00002 2.06362 A1 2.00617 -0.00107 0.00000 -0.00645 -0.00646 1.99971 A2 1.89913 0.00066 0.00000 0.00124 0.00123 1.90036 A3 1.92032 -0.00012 0.00000 0.00067 0.00066 1.92098 A4 1.92062 -0.00015 0.00000 0.00069 0.00069 1.92131 A5 1.89951 0.00075 0.00000 0.00122 0.00121 1.90073 A6 1.80770 0.00004 0.00000 0.00371 0.00370 1.81141 A7 2.10645 -0.00082 0.00000 -0.00222 -0.00229 2.10416 A8 2.11538 -0.00017 0.00000 0.00277 0.00270 2.11808 A9 2.05721 0.00101 0.00000 0.00133 0.00126 2.05847 A10 2.09798 -0.00003 0.00000 -0.00132 -0.00141 2.09657 A11 2.11154 0.00015 0.00000 0.00321 0.00312 2.11466 A12 2.06695 -0.00007 0.00000 0.00073 0.00064 2.06760 D1 0.67243 0.00007 0.00000 0.02855 0.02854 0.70097 D2 -2.56895 0.00036 0.00000 0.05115 0.05115 -2.51780 D3 2.83493 -0.00038 0.00000 0.02577 0.02576 2.86070 D4 -0.40645 -0.00009 0.00000 0.04837 0.04837 -0.35807 D5 -1.47892 -0.00004 0.00000 0.03118 0.03118 -1.44775 D6 1.56288 0.00026 0.00000 0.05378 0.05378 1.61666 D7 0.69993 -0.00013 0.00000 0.02587 0.02587 0.72580 D8 -2.56781 0.00034 0.00000 0.05036 0.05037 -2.51744 D9 -1.45115 -0.00009 0.00000 0.02846 0.02846 -1.42269 D10 1.56430 0.00038 0.00000 0.05295 0.05295 1.61725 D11 2.86234 -0.00047 0.00000 0.02305 0.02304 2.88538 D12 -0.40540 0.00000 0.00000 0.04753 0.04754 -0.35786 Item Value Threshold Converged? Maximum Force 0.001069 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.055926 0.001800 NO RMS Displacement 0.024162 0.001200 NO Predicted change in Energy=-5.590581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:26:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017602 -0.021309 0.002457 2 6 0 1.474200 0.008254 0.054560 3 6 0 -0.664701 1.323851 -0.024832 4 1 0 -0.335481 -0.616498 -0.883120 5 1 0 -0.418589 -0.596947 0.866767 6 1 0 1.994061 0.740437 0.677598 7 1 0 2.075858 -0.739017 -0.466771 8 1 0 -0.243938 2.122359 -0.640474 9 1 0 -1.611547 1.505915 0.487848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493004 0.000000 3 C 1.492962 2.512368 0.000000 4 H 1.113348 2.131784 2.147090 0.000000 5 H 1.113186 2.146765 2.131897 1.751969 0.000000 6 H 2.254520 1.092943 2.811191 3.115105 2.765006 7 H 2.262267 1.091876 3.458525 2.450084 2.832097 8 H 2.249423 2.811496 1.092553 2.751108 3.113985 9 H 2.260239 3.457247 1.092019 2.830642 2.447194 6 7 8 9 6 H 0.000000 7 H 1.872180 0.000000 8 H 2.942051 3.687696 0.000000 9 H 3.690850 4.421309 1.877090 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 36.3899194 9.4232800 8.1891875 Leave Link 202 at Tue Mar 17 18:26:34 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 69.0754420732 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 Tue Mar 17 18:26:35 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 Tue Mar 17 18:26:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:26:39 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= 0.9707 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= -117.833970516851 Leave Link 401 at Tue Mar 17 18:26:41 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= -117.803156519475 DIIS: error= 1.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803156519475 IErMin= 1 ErrMin= 1.29D-03 ErrMax= 1.29D-03 EMaxC= 1.00D-01 BMatC= 7.17D-04 BMatP= 7.17D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.164 Goal= None Shift= 0.000 GapD= 0.163 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.10D-04 MaxDP=7.15D-03 OVMax= 1.06D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803608048350 Delta-E= -0.000451528875 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803608048350 IErMin= 2 ErrMin= 2.12D-04 ErrMax= 2.12D-04 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 7.17D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: -0.120D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.120D+00 0.112D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.32D-05 MaxDP=1.47D-03 DE=-4.52D-04 OVMax= 2.82D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803633038104 Delta-E= -0.000024989755 Rises=F Damp=F DIIS: error= 7.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803633038104 IErMin= 3 ErrMin= 7.85D-05 ErrMax= 7.85D-05 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 2.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-01-0.760D-02 0.102D+01 Coeff: -0.157D-01-0.760D-02 0.102D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=4.25D-04 DE=-2.50D-05 OVMax= 8.03D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803634474556 Delta-E= -0.000001436452 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803634474556 IErMin= 4 ErrMin= 4.58D-05 ErrMax= 4.58D-05 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 2.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.174D+00 0.461D+00 0.702D+00 Coeff: 0.101D-01-0.174D+00 0.461D+00 0.702D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.82D-04 DE=-1.44D-06 OVMax= 2.55D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803634841849 Delta-E= -0.000000367292 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803634841849 IErMin= 5 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-02-0.526D-01 0.809D-01 0.232D+00 0.735D+00 Coeff: 0.395D-02-0.526D-01 0.809D-01 0.232D+00 0.735D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=4.13D-05 DE=-3.67D-07 OVMax= 4.05D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803642805569 Delta-E= -0.000007963721 Rises=F Damp=F DIIS: error= 5.99D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803642805569 IErMin= 1 ErrMin= 5.99D-06 ErrMax= 5.99D-06 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=4.13D-05 DE=-7.96D-06 OVMax= 5.34D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803642811684 Delta-E= -0.000000006115 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803642811684 IErMin= 2 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 3.04D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D+00 0.792D+00 Coeff: 0.208D+00 0.792D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=9.56D-06 DE=-6.11D-09 OVMax= 1.19D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803642812198 Delta-E= -0.000000000514 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803642812198 IErMin= 3 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 3.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-01 0.401D+00 0.616D+00 Coeff: -0.168D-01 0.401D+00 0.616D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=4.73D-06 DE=-5.14D-10 OVMax= 4.88D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803642812579 Delta-E= -0.000000000381 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803642812579 IErMin= 4 ErrMin= 2.58D-07 ErrMax= 2.58D-07 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.126D+00 0.234D+00 0.653D+00 Coeff: -0.131D-01 0.126D+00 0.234D+00 0.653D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.17D-08 MaxDP=5.32D-07 DE=-3.81D-10 OVMax= 8.95D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803642812587 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.06D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803642812587 IErMin= 5 ErrMin= 3.06D-08 ErrMax= 3.06D-08 EMaxC= 1.00D-01 BMatC= 5.70D-13 BMatP= 2.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-03-0.874D-02-0.943D-02 0.483D-01 0.970D+00 Coeff: -0.367D-03-0.874D-02-0.943D-02 0.483D-01 0.970D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=1.80D-07 DE=-7.84D-12 OVMax= 5.76D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803642812587 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.93D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803642812587 IErMin= 6 ErrMin= 1.93D-08 ErrMax= 1.93D-08 EMaxC= 1.00D-01 BMatC= 2.13D-13 BMatP= 5.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.146D-01-0.245D-01-0.397D-01 0.407D+00 0.671D+00 Coeff: 0.103D-02-0.146D-01-0.245D-01-0.397D-01 0.407D+00 0.671D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.45D-09 MaxDP=6.68D-08 DE=-4.55D-13 OVMax= 1.62D-07 SCF Done: E(UB+HF-LYP) = -117.803642813 A.U. after 11 cycles Convg = 0.4446D-08 -V/T = 2.0085 S**2 = 0.9666 KE= 1.168063139153D+02 PE=-4.102836459374D+02 EE= 1.065982471363D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9666, after 0.0496 Leave Link 502 at Tue Mar 17 18:26:57 2009, MaxMem= 157286400 cpu: 14.7 (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 Tue Mar 17 18:26:59 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 Tue Mar 17 18:27:01 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 Tue Mar 17 18:27:04 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 Tue Mar 17 18:28:03 2009, MaxMem= 157286400 cpu: 57.3 (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. 12 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.07D-15 Conv= 1.00D-12. Inverted reduced A of dimension 177 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 33.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:28:59 2009, MaxMem= 157286400 cpu: 53.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 18:29:01 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 Tue Mar 17 18:29:02 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 Tue Mar 17 18:29:55 2009, MaxMem= 157286400 cpu: 50.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.10425380D-02-1.29290728D-01-6.69156868D-03 Polarizability= 3.89194492D+01-4.42693045D+00 3.43302028D+01 -1.78859246D+00 1.17595526D+00 2.57517875D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565527 -0.001049921 0.000270177 2 6 0.000957086 0.000102874 0.000799656 3 6 -0.000136825 -0.000164233 -0.001099072 4 1 -0.000115849 0.000458846 0.000045185 5 1 0.000446310 0.000008406 0.000011797 6 1 -0.000720303 0.000392255 0.000078032 7 1 -0.000258469 -0.000220082 -0.000635587 8 1 0.000250667 0.000251637 0.000149561 9 1 0.000142909 0.000220218 0.000380253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099072 RMS 0.000483057 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.465515D+00 2 0.427895D-02 0.470622D+00 3 -0.503145D-02 0.252728D-02 0.472519D+00 4 -0.233930D+00 -0.408290D-02 -0.149581D-01 0.541627D+00 5 -0.569424D-02 -0.615802D-01 -0.170164D-01 -0.159645D-01 0.412153D+00 6 -0.226741D-02 -0.194522D-01 -0.543754D-01 0.954372D-02 0.278149D+00 7 -0.928958D-01 0.658409D-01 0.970710D-02 -0.224725D-01 0.299307D-01 8 0.663810D-01 -0.203277D+00 0.181584D-01 0.717480D-02 -0.363959D-02 9 0.172042D-01 0.859366D-02 -0.538246D-01 -0.137199D-03 -0.313557D-02 10 -0.563715D-01 -0.282863D-01 -0.518979D-01 -0.144585D-01 -0.197906D-01 11 -0.390512D-01 -0.102376D+00 -0.104973D+00 -0.151871D-02 -0.726092D-03 12 -0.591909D-01 -0.941429D-01 -0.190654D+00 0.141008D-02 -0.901085D-03 13 -0.678679D-01 -0.472474D-01 0.710402D-01 -0.199597D-01 -0.114615D-01 14 -0.359106D-01 -0.980713D-01 0.954423D-01 -0.432869D-02 0.581756D-03 15 0.582800D-01 0.970397D-01 -0.183657D+00 0.551967D-02 -0.227736D-02 16 -0.718874D-02 -0.170457D-01 -0.168510D-01 -0.115582D+00 -0.891370D-01 17 0.318716D-02 -0.311607D-03 -0.145435D-02 -0.911655D-01 -0.168149D+00 18 0.247294D-02 0.353643D-02 0.383800D-02 -0.792276D-01 -0.136376D+00 19 -0.743242D-02 0.194411D-01 0.111931D-01 -0.138064D+00 0.109429D+00 20 -0.349754D-02 0.532529D-02 0.213536D-02 0.111312D+00 -0.176496D+00 21 -0.687974D-02 0.441119D-04 0.109896D-02 0.760845D-01 -0.119071D+00 22 0.388847D-02 0.891953D-02 -0.627347D-02 0.246583D-02 0.683892D-03 23 -0.114176D-01 -0.120042D-01 0.158019D-01 -0.206552D-02 0.211090D-02 24 -0.210524D-02 -0.416120D-02 0.397246D-02 0.102389D-02 0.104008D-02 25 -0.371702D-02 -0.181818D-02 0.307150D-02 0.373442D-03 0.200409D-02 26 0.217240D-01 0.167349D-02 -0.106213D-01 0.639376D-03 -0.425439D-02 27 -0.248244D-02 0.601514D-02 0.108224D-02 0.740997D-03 -0.411560D-03 6 7 8 9 10 6 0.265061D+00 7 0.311609D-02 0.456841D+00 8 0.154225D-02 -0.555605D-01 0.503751D+00 9 0.232603D-02 -0.243572D+00 -0.132604D+00 0.259177D+00 10 -0.260860D-01 0.247864D-02 0.712366D-02 0.985685D-02 0.699577D-01 11 -0.177824D-02 0.146678D-03 -0.215082D-01 -0.181402D-01 0.363940D-01 12 -0.194989D-02 0.444757D-02 -0.444962D-02 0.347470D-02 0.602627D-01 13 0.197989D-01 0.515463D-02 0.863369D-02 -0.996529D-02 0.337913D-02 14 -0.701433D-03 -0.103579D-01 -0.207041D-01 0.235569D-01 0.440335D-02 15 0.393560D-02 0.125841D-02 -0.119113D-02 -0.156070D-02 0.811256D-02 16 -0.778761D-01 0.270544D-02 -0.190871D-02 0.306288D-03 -0.568655D-02 17 -0.133439D+00 0.845514D-03 0.182014D-02 0.108422D-02 -0.774664D-04 18 -0.122839D+00 -0.437457D-03 -0.137054D-02 -0.181267D-03 0.112540D-03 19 0.742542D-01 -0.438441D-02 -0.180489D-02 0.166447D-02 0.164917D-02 20 -0.121674D+00 -0.438916D-03 0.511705D-03 0.623167D-03 0.219445D-03 21 -0.919859D-01 0.656274D-03 -0.564186D-03 0.305396D-05 0.492767D-03 22 -0.735020D-03 -0.855539D-01 -0.769571D-01 0.833839D-01 0.143561D-03 23 -0.775348D-03 -0.749839D-01 -0.201201D+00 0.128866D+00 -0.137272D-03 24 -0.159755D-03 0.858310D-01 0.132248D+00 -0.120564D+00 -0.282563D-05 25 0.251594D-03 -0.261873D+00 0.469181D-01 0.141259D+00 -0.109172D-02 26 -0.187042D-02 0.445774D-01 -0.557530D-01 -0.884430D-02 0.151139D-03 27 -0.126407D-04 0.138993D+00 -0.117698D-01 -0.888500D-01 -0.850710D-03 11 12 13 14 15 11 0.117523D+00 12 0.111462D+00 0.211046D+00 13 0.370495D-02 -0.658385D-02 0.808812D-01 14 0.750057D-02 -0.118386D-01 0.442676D-01 0.114642D+00 15 0.121182D-01 -0.231318D-01 -0.731366D-01 -0.105990D+00 0.203247D+00 16 -0.479182D-03 0.452079D-04 -0.289033D-03 -0.323119D-03 0.257155D-03 17 0.859748D-03 0.714534D-03 0.299285D-03 0.240063D-03 0.207998D-03 18 -0.374247D-03 0.853496D-03 -0.676593D-03 -0.381722D-03 -0.548967D-03 19 0.120541D-03 -0.149021D-03 -0.156057D-02 -0.112844D-03 0.476619D-03 20 0.357166D-03 0.151187D-03 -0.107353D-03 -0.108191D-02 0.464301D-03 21 0.102685D-02 0.929438D-03 -0.193696D-03 0.820833D-03 -0.795708D-04 22 0.532010D-03 -0.339928D-04 -0.230168D-03 0.268773D-02 -0.542182D-03 23 -0.957441D-04 -0.323677D-03 0.233993D-02 -0.463938D-02 -0.423561D-03 24 0.854041D-03 -0.447267D-03 0.431440D-03 -0.444938D-04 0.910361D-03 25 0.150914D-03 -0.207808D-03 0.492346D-03 -0.325537D-03 -0.225705D-03 26 -0.153375D-02 -0.672218D-03 -0.429167D-03 0.153228D-02 0.518178D-04 27 -0.195632D-03 -0.120682D-03 -0.714526D-03 -0.863824D-03 0.884338D-03 16 17 18 19 20 16 0.117604D+00 17 0.971601D-01 0.172719D+00 18 0.852855D-01 0.141151D+00 0.122621D+00 19 0.854849D-02 -0.100952D-01 -0.738676D-02 0.141703D+00 20 0.112335D-01 -0.728307D-02 -0.667040D-02 -0.118438D+00 0.178564D+00 21 0.916711D-02 -0.845529D-02 -0.336206D-02 -0.795574D-01 0.125697D+00 22 -0.179672D-03 -0.129257D-03 -0.201335D-03 0.105835D-03 -0.848554D-05 23 0.400806D-03 -0.470666D-04 0.294504D-03 0.119138D-03 0.126922D-03 24 -0.351105D-03 0.493935D-04 -0.202960D-03 -0.136413D-03 -0.141087D-03 25 0.679695D-04 -0.246213D-04 0.587827D-04 -0.565046D-03 -0.274263D-03 26 0.994057D-04 0.151535D-03 0.191216D-03 0.134100D-02 -0.238642D-04 27 0.168756D-04 0.142060D-03 -0.178573D-03 -0.358716D-03 -0.585986D-03 21 22 23 24 25 21 0.923628D-01 22 -0.110172D-03 0.837685D-01 23 -0.825542D-04 0.811482D-01 0.210105D+00 24 -0.167796D-03 -0.868991D-01 -0.139153D+00 0.119818D+00 25 0.340358D-03 -0.440841D-02 0.459615D-02 0.220835D-02 0.270722D+00 26 0.583607D-03 -0.168765D-01 0.564476D-02 0.930810D-02 -0.512266D-01 27 0.120107D-02 0.114113D-01 -0.420383D-02 -0.315876D-02 -0.146756D+00 26 27 26 0.525629D-01 27 0.118735D-01 0.891530D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.311214D+00 2 0.125922D-01 0.311452D+00 3 0.563139D-02 0.149560D-01 0.306094D+00 4 0.150802D-01 0.560896D-02 0.448518D-02 0.306188D+00 5 0.181989D-02 -0.487884D-03 -0.836587D-04 0.185129D-03 0.359943D+00 6 0.940069D-03 0.594432D-03 0.704507D-03 0.901583D-04 0.161172D-04 7 -0.498579D-03 0.195677D-02 0.192730D-03 -0.957601D-04 0.272561D-03 8 0.579564D-03 0.970388D-03 0.849088D-04 0.715811D-03 0.265154D-05 9 0.125676D-01 0.125574D-01 -0.585584D-02 -0.583018D-02 -0.365857D-02 10 0.102916D-01 -0.149134D-01 0.416003D-02 -0.936204D-03 0.376319D-02 11 0.838630D-02 -0.130999D-01 -0.205572D-02 0.222822D-02 0.592131D-03 12 -0.131004D-01 0.833164D-02 0.216391D-02 -0.206920D-02 -0.262356D-03 13 -0.148379D-01 0.103589D-01 -0.923295D-03 0.408274D-02 0.897873D-03 14 -0.507492D-02 -0.500818D-02 0.343048D-02 0.344284D-02 -0.108144D-02 15 0.775983D-02 -0.455900D-02 0.363617D-02 -0.150190D-03 0.377318D-02 16 0.955948D-02 0.409086D-02 -0.281129D-02 0.124219D-02 -0.104593D-01 17 -0.173529D-01 0.548653D-03 -0.793934D-03 -0.105295D-02 0.670099D-02 18 -0.458744D-02 0.797628D-02 -0.194736D-03 0.372054D-02 0.285171D-03 19 0.414218D-02 0.964113D-02 0.127397D-02 -0.287044D-02 0.114272D-03 20 0.550583D-03 -0.176085D-01 -0.103133D-02 -0.806208D-03 -0.403751D-03 21 -0.764442D-03 0.687029D-03 -0.288443D-02 0.349902D-02 -0.674284D-03 22 -0.204488D-02 0.195897D-02 -0.243583D-02 0.405923D-02 -0.145495D-03 23 -0.940183D-03 0.901546D-02 -0.100330D-02 -0.412497D-02 -0.711778D-03 24 -0.222062D-02 0.102874D-01 -0.554698D-03 -0.356475D-02 -0.182989D-03 25 0.305007D-02 -0.119583D-01 0.424844D-02 0.634451D-03 0.360692D-03 26 0.176963D-02 -0.106863D-01 0.469705D-02 0.119467D-02 0.889481D-03 27 0.586858D-03 -0.105006D-02 0.356229D-02 -0.293059D-02 0.121809D-02 28 0.184000D-02 -0.196566D-02 0.405970D-02 -0.246197D-02 0.114465D-02 29 -0.119802D-01 0.291327D-02 0.665530D-03 0.421264D-02 -0.865143D-03 30 -0.107271D-01 0.199768D-02 0.116293D-02 0.468126D-02 -0.938581D-03 31 0.905702D-02 -0.117669D-02 -0.405496D-02 -0.100785D-02 0.706936D-04 32 0.103102D-01 -0.209228D-02 -0.355756D-02 -0.539227D-03 -0.274449D-05 6 7 8 9 10 6 0.361065D+00 7 0.000000D+00 0.360713D+00 8 0.151380D-03 -0.174074D-03 0.360782D+00 9 0.441651D-02 -0.364872D-02 0.441540D-02 0.113611D+00 10 -0.230021D-02 0.899870D-03 -0.187848D-02 -0.392400D-01 0.557562D-01 11 -0.363823D-03 -0.278746D-03 -0.765197D-03 -0.339543D-01 0.188127D-03 12 -0.743663D-03 0.544011D-03 -0.368233D-03 -0.339337D-01 -0.230324D-01 13 -0.188874D-02 0.380012D-02 -0.228447D-02 -0.392014D-01 0.206839D-01 14 0.490213D-03 -0.106675D-02 0.491334D-03 0.235101D-01 -0.118835D-01 15 -0.101793D-01 0.295223D-03 -0.450943D-03 -0.977699D-02 0.991717D-02 16 0.306020D-02 0.103962D-03 0.803697D-03 0.108234D-01 -0.824198D-02 17 0.713099D-02 -0.402697D-03 -0.357201D-03 -0.106250D-02 -0.165566D-02 18 -0.446607D-03 0.389340D-02 -0.100988D-01 -0.986837D-02 0.407947D-02 19 0.800879D-03 -0.103975D-01 0.310214D-02 0.108986D-01 -0.493042D-02 20 -0.359514D-03 0.653562D-02 0.702550D-02 -0.104732D-02 0.884638D-03 21 -0.129096D-03 0.125194D-02 -0.626493D-03 0.154057D-02 0.352546D-02 22 0.361726D-03 0.117984D-02 -0.711663D-03 0.123688D-02 0.376320D-02 23 0.270020D-03 0.510447D-04 0.592907D-03 0.789069D-02 -0.114324D-01 24 0.760842D-03 -0.210538D-04 0.507737D-03 0.758700D-02 -0.111947D-01 25 -0.589498D-03 -0.874882D-03 -0.248072D-03 -0.342440D-02 0.484291D-02 26 -0.986764D-04 -0.946980D-03 -0.333241D-03 -0.372808D-02 0.508065D-02 27 -0.631433D-03 -0.803644D-03 -0.225250D-03 0.147830D-02 0.124959D-01 28 -0.714068D-03 -0.498975D-04 0.509077D-03 0.120587D-02 0.129451D-01 29 -0.250598D-03 0.259898D-03 -0.695703D-03 -0.347163D-02 -0.143488D-01 30 -0.333233D-03 0.101364D-02 0.386240D-04 -0.374406D-02 -0.138996D-01 31 0.587790D-03 -0.827636D-03 0.158139D-03 0.785943D-02 0.705255D-03 32 0.505155D-03 -0.738891D-04 0.892466D-03 0.758700D-02 0.115447D-02 11 12 13 14 15 11 0.515809D-01 12 0.186406D-01 0.514828D-01 13 -0.231306D-01 0.153718D-03 0.558517D-01 14 -0.105594D-01 -0.105643D-01 -0.119090D-01 0.210893D-01 15 0.611520D-03 -0.172923D-02 0.400699D-02 -0.231590D-02 0.747459D-01 16 -0.722928D-03 0.177352D-03 -0.489002D-02 0.199444D-02 -0.412964D-01 17 0.913718D-04 0.154055D-02 0.906747D-03 0.327614D-03 -0.333311D-01 18 -0.173677D-02 0.505006D-03 0.100486D-01 -0.230794D-02 0.898496D-03 19 0.143408D-03 -0.671864D-03 -0.829005D-02 0.198352D-02 -0.140110D-02 20 0.157167D-02 0.134324D-03 -0.172735D-02 0.332932D-03 0.494904D-03 21 -0.529529D-02 -0.123530D-01 0.125387D-01 -0.261896D-03 0.442842D-03 22 -0.560213D-02 -0.124624D-01 0.129500D-01 -0.153602D-03 0.869161D-03 23 -0.501984D-02 0.129705D-01 0.741377D-03 -0.652693D-02 -0.111539D-02 24 -0.532667D-02 0.128612D-01 0.115271D-02 -0.641863D-02 -0.689073D-03 25 0.977324D-02 -0.225608D-02 -0.143866D-01 0.650158D-02 0.184440D-02 26 0.946641D-02 -0.236540D-02 -0.139752D-01 0.660987D-02 0.227072D-02 27 -0.123091D-01 -0.521840D-02 0.351186D-02 -0.255446D-03 0.263885D-02 28 -0.124721D-01 -0.558882D-02 0.378722D-02 -0.139711D-03 0.257925D-02 29 -0.223555D-02 0.979078D-02 0.483441D-02 0.647471D-02 -0.193767D-02 30 -0.239852D-02 0.942035D-02 0.510977D-02 0.659045D-02 -0.199727D-02 31 0.130466D-01 -0.496341D-02 -0.114831D-01 -0.652932D-02 -0.450338D-03 32 0.128836D-01 -0.533384D-02 -0.112077D-01 -0.641359D-02 -0.509931D-03 16 17 18 19 20 16 0.752803D-01 17 -0.339066D-01 0.670584D-01 18 -0.139491D-02 0.491771D-03 0.752898D-01 19 0.253996D-02 -0.113923D-02 -0.417235D-01 0.756278D-01 20 -0.114062D-02 0.648632D-03 -0.333535D-01 -0.337502D-01 0.667679D-01 21 -0.803556D-03 0.222226D-03 0.272364D-02 -0.197462D-02 -0.741637D-03 22 -0.112749D-02 0.366070D-03 0.267387D-02 -0.203161D-02 -0.667379D-03 23 0.771781D-03 0.193942D-03 -0.511670D-03 0.111776D-02 -0.627425D-03 24 0.447848D-03 0.337787D-03 -0.561433D-03 0.106077D-02 -0.553167D-03 25 -0.171856D-02 -0.268165D-03 -0.195478D-02 0.871471D-03 0.107894D-02 26 -0.204250D-02 -0.124320D-03 -0.200454D-02 0.814479D-03 0.115319D-02 27 -0.194161D-02 -0.693490D-03 0.286138D-03 -0.813970D-03 0.334800D-03 28 -0.195843D-02 -0.641306D-03 0.907494D-03 -0.104550D-02 0.288228D-03 29 0.868065D-03 0.106822D-02 0.174422D-02 -0.177268D-02 -0.171063D-03 30 0.851246D-03 0.112040D-02 0.236557D-02 -0.200421D-02 -0.217636D-03 31 0.106428D-02 -0.629554D-03 -0.124752D-02 0.735972D-03 0.302102D-03 32 0.104746D-02 -0.577370D-03 -0.626160D-03 0.504444D-03 0.255529D-03 21 22 23 24 25 21 0.104075D-01 22 0.826589D-02 0.995671D-02 23 -0.195858D-02 -0.427633D-02 0.118234D-01 24 -0.410021D-02 -0.258551D-02 0.950563D-02 0.110203D-01 25 -0.315047D-02 -0.537237D-02 -0.479660D-02 -0.701851D-02 0.107227D-01 26 -0.529210D-02 -0.368156D-02 -0.711435D-02 -0.550381D-02 0.850080D-02 27 -0.299946D-02 -0.296982D-02 0.937669D-03 0.967307D-03 0.924045D-03 28 -0.295344D-02 -0.329799D-02 0.651858D-03 0.307307D-03 0.933814D-03 29 0.894498D-03 0.918559D-03 0.878608D-04 0.111921D-03 -0.119547D-02 30 0.940511D-03 0.590382D-03 -0.197950D-03 -0.548079D-03 -0.118570D-02 31 0.916070D-03 0.645356D-03 0.583779D-03 0.313065D-03 0.974300D-04 32 0.962082D-03 0.317179D-03 0.297968D-03 -0.346935D-03 0.107199D-03 26 27 28 29 30 26 0.101113D-01 27 0.953682D-03 0.104564D-01 28 0.589263D-03 0.822824D-02 0.999579D-02 29 -0.117140D-02 -0.306125D-02 -0.539286D-02 0.107852D-01 30 -0.153582D-02 -0.528944D-02 -0.362531D-02 0.845357D-02 0.101177D-01 31 -0.173284D-03 -0.190860D-02 -0.433173D-02 -0.472186D-02 -0.714498D-02 32 -0.537704D-03 -0.413679D-02 -0.256419D-02 -0.705347D-02 -0.548086D-02 31 32 31 0.119150D-01 32 0.949191D-02 0.110645D-01 Leave Link 716 at Tue Mar 17 18:29:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001055228 RMS 0.000379101 Search for a local minimum. Step number 17 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.02D+00 RLast= 1.41D-01 DXMaxT set to 2.00D-01 Eigenvalues --- -0.00079 0.00163 0.00574 0.00643 0.04132 Eigenvalues --- 0.04531 0.08088 0.09662 0.09702 0.10164 Eigenvalues --- 0.11437 0.12235 0.17747 0.29676 0.30043 Eigenvalues --- 0.31514 0.34132 0.36072 0.36118 0.36163 Eigenvalues --- 0.362791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.90302058D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.094 Iteration 1 RMS(Cart)= 0.03422387 RMS(Int)= 0.00094634 Iteration 2 RMS(Cart)= 0.00097518 RMS(Int)= 0.00007581 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00007581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82137 -0.00001 0.00000 0.00132 0.00132 2.82269 R2 2.82129 0.00018 0.00000 0.00124 0.00124 2.82253 R3 2.10392 -0.00025 0.00000 -0.00148 -0.00148 2.10244 R4 2.10362 -0.00016 0.00000 -0.00142 -0.00142 2.10220 R5 2.06536 -0.00003 0.00000 -0.00010 -0.00010 2.06526 R6 2.06335 0.00031 0.00000 0.00009 0.00009 2.06343 R7 2.06463 0.00020 0.00000 -0.00007 -0.00007 2.06456 R8 2.06362 0.00009 0.00000 0.00001 0.00001 2.06363 A1 1.99971 -0.00106 0.00000 -0.01015 -0.01016 1.98955 A2 1.90036 0.00063 0.00000 0.00200 0.00199 1.90235 A3 1.92098 -0.00010 0.00000 0.00119 0.00118 1.92216 A4 1.92131 -0.00012 0.00000 0.00120 0.00120 1.92250 A5 1.90073 0.00072 0.00000 0.00200 0.00199 1.90272 A6 1.81141 0.00003 0.00000 0.00530 0.00529 1.81670 A7 2.10416 -0.00074 0.00000 -0.00294 -0.00310 2.10106 A8 2.11808 -0.00016 0.00000 0.00384 0.00367 2.12176 A9 2.05847 0.00092 0.00000 0.00131 0.00115 2.05961 A10 2.09657 -0.00003 0.00000 -0.00198 -0.00217 2.09441 A11 2.11466 0.00013 0.00000 0.00433 0.00415 2.11881 A12 2.06760 -0.00007 0.00000 0.00075 0.00057 2.06817 D1 0.70097 0.00009 0.00000 0.03854 0.03854 0.73952 D2 -2.51780 0.00038 0.00000 0.07294 0.07294 -2.44485 D3 2.86070 -0.00034 0.00000 0.03441 0.03441 2.89510 D4 -0.35807 -0.00005 0.00000 0.06880 0.06881 -0.28927 D5 -1.44775 -0.00001 0.00000 0.04242 0.04242 -1.40533 D6 1.61666 0.00028 0.00000 0.07682 0.07682 1.69348 D7 0.72580 -0.00010 0.00000 0.03579 0.03579 0.76159 D8 -2.51744 0.00036 0.00000 0.07196 0.07196 -2.44548 D9 -1.42269 -0.00006 0.00000 0.03965 0.03965 -1.38304 D10 1.61725 0.00039 0.00000 0.07582 0.07583 1.69308 D11 2.88538 -0.00043 0.00000 0.03163 0.03162 2.91701 D12 -0.35786 0.00003 0.00000 0.06780 0.06780 -0.29006 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.079436 0.001800 NO RMS Displacement 0.034402 0.001200 NO Predicted change in Energy=-1.084713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:29:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022859 -0.030064 0.002303 2 6 0 1.469021 0.007246 0.065938 3 6 0 -0.662996 1.318854 -0.036993 4 1 0 -0.332726 -0.627319 -0.883740 5 1 0 -0.428893 -0.598919 0.867780 6 1 0 1.976746 0.722926 0.717418 7 1 0 2.083061 -0.696981 -0.499138 8 1 0 -0.251162 2.100437 -0.679734 9 1 0 -1.577932 1.530866 0.520198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493702 0.000000 3 C 1.493620 2.505275 0.000000 4 H 1.112565 2.133272 2.147941 0.000000 5 H 1.112434 2.147664 2.133371 1.754387 0.000000 6 H 2.253177 1.092890 2.809360 3.117777 2.748997 7 H 2.265198 1.091922 3.437731 2.447202 2.861467 8 H 2.248629 2.810072 1.092518 2.736590 3.116554 9 H 2.263398 3.436814 1.092025 2.859955 2.444808 6 7 8 9 6 H 0.000000 7 H 1.872818 0.000000 8 H 2.968694 3.647843 0.000000 9 H 3.650671 4.405135 1.877383 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 35.8833897 9.4588831 8.2403393 Leave Link 202 at Tue Mar 17 18:30:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0958565186 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 Tue Mar 17 18:30:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 18:30:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:30:06 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= 0.9655 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= -117.835100166757 Leave Link 401 at Tue Mar 17 18:30:07 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= -117.802782440082 DIIS: error= 1.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802782440082 IErMin= 1 ErrMin= 1.84D-03 ErrMax= 1.84D-03 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.172 Goal= None Shift= 0.000 Gap= 0.172 Goal= None Shift= 0.000 GapD= 0.172 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.85D-04 MaxDP=9.83D-03 OVMax= 1.52D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803695118845 Delta-E= -0.000912678763 Rises=F Damp=F DIIS: error= 3.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803695118845 IErMin= 2 ErrMin= 3.01D-04 ErrMax= 3.01D-04 EMaxC= 1.00D-01 BMatC= 4.52D-05 BMatP= 1.45D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 Coeff-Com: -0.119D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.119D+00 0.112D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=2.14D-03 DE=-9.13D-04 OVMax= 4.14D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803745705051 Delta-E= -0.000050586205 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803745705051 IErMin= 3 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 4.94D-06 BMatP= 4.52D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.210D-01 0.458D-01 0.975D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.210D-01 0.457D-01 0.975D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.04D-05 MaxDP=6.25D-04 DE=-5.06D-05 OVMax= 1.16D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803748698945 Delta-E= -0.000002993895 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803748698945 IErMin= 4 ErrMin= 6.97D-05 ErrMax= 6.97D-05 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 4.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.175D+00 0.441D+00 0.725D+00 Coeff: 0.101D-01-0.175D+00 0.441D+00 0.725D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=2.80D-04 DE=-2.99D-06 OVMax= 3.96D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803749558928 Delta-E= -0.000000859983 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803749558928 IErMin= 5 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 9.06D-08 BMatP= 2.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.417D-02-0.564D-01 0.820D-01 0.238D+00 0.732D+00 Coeff: 0.417D-02-0.564D-01 0.820D-01 0.238D+00 0.732D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=6.08D-05 DE=-8.60D-07 OVMax= 6.04D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803755133882 Delta-E= -0.000005574953 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803755133882 IErMin= 1 ErrMin= 6.26D-06 ErrMax= 6.26D-06 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=6.08D-05 DE=-5.57D-06 OVMax= 4.86D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803755139831 Delta-E= -0.000000005949 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803755139831 IErMin= 2 ErrMin= 3.95D-06 ErrMax= 3.95D-06 EMaxC= 1.00D-01 BMatC= 5.84D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D+00 0.705D+00 Coeff: 0.295D+00 0.705D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.75D-07 MaxDP=1.21D-05 DE=-5.95D-09 OVMax= 1.50D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803755141098 Delta-E= -0.000000001267 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803755141098 IErMin= 3 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 5.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-02 0.333D+00 0.673D+00 Coeff: -0.603D-02 0.333D+00 0.673D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=5.17D-06 DE=-1.27D-09 OVMax= 5.13D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803755141506 Delta-E= -0.000000000408 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803755141506 IErMin= 4 ErrMin= 3.44D-07 ErrMax= 3.44D-07 EMaxC= 1.00D-01 BMatC= 4.50D-11 BMatP= 1.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-01 0.103D+00 0.260D+00 0.651D+00 Coeff: -0.143D-01 0.103D+00 0.260D+00 0.651D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.33D-08 MaxDP=6.79D-07 DE=-4.08D-10 OVMax= 1.07D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803755141518 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803755141518 IErMin= 5 ErrMin= 3.74D-08 ErrMax= 3.74D-08 EMaxC= 1.00D-01 BMatC= 6.18D-13 BMatP= 4.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-04-0.110D-01-0.216D-01-0.311D-02 0.104D+01 Coeff: -0.191D-04-0.110D-01-0.216D-01-0.311D-02 0.104D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=2.13D-07 DE=-1.28D-11 OVMax= 5.54D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803755141519 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.25D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803755141519 IErMin= 6 ErrMin= 2.25D-08 ErrMax= 2.25D-08 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 6.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.136D-01-0.322D-01-0.601D-01 0.445D+00 0.660D+00 Coeff: 0.127D-02-0.136D-01-0.322D-01-0.601D-01 0.445D+00 0.660D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.62D-09 MaxDP=6.65D-08 DE=-5.97D-13 OVMax= 1.56D-07 SCF Done: E(UB+HF-LYP) = -117.803755142 A.U. after 11 cycles Convg = 0.4623D-08 -V/T = 2.0085 S**2 = 0.9581 KE= 1.168058456808D+02 PE=-4.103245941523D+02 EE= 1.066191368114D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9581, after 0.0484 Leave Link 502 at Tue Mar 17 18:30:23 2009, MaxMem= 157286400 cpu: 14.6 (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 Tue Mar 17 18:30:25 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 Tue Mar 17 18:30:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 18:30:29 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 Tue Mar 17 18:31:27 2009, MaxMem= 157286400 cpu: 56.6 (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. 12 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.38D-15 Conv= 1.00D-12. Inverted reduced A of dimension 177 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 33.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:32:21 2009, MaxMem= 157286400 cpu: 52.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 18:32:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 18:32:24 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 Tue Mar 17 18:33:16 2009, MaxMem= 157286400 cpu: 50.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.56870882D-02-1.20482999D-01-6.01956383D-03 Polarizability= 3.90940036D+01-4.75686052D+00 3.41720465D+01 -1.79595352D+00 1.17151982D+00 2.62172970D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574353 -0.001053518 0.000243615 2 6 0.000823997 0.000097670 0.000880395 3 6 -0.000117330 -0.000197266 -0.001144923 4 1 -0.000063470 0.000401900 0.000046662 5 1 0.000374995 0.000041836 0.000006066 6 1 -0.000645025 0.000302857 0.000134699 7 1 -0.000225213 -0.000077542 -0.000711036 8 1 0.000197535 0.000228580 0.000079181 9 1 0.000228865 0.000255482 0.000465341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144923 RMS 0.000477507 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.461181D+00 2 0.752474D-02 0.469541D+00 3 -0.659713D-02 0.350645D-02 0.481182D+00 4 -0.233254D+00 -0.644485D-02 -0.166724D-01 0.540862D+00 5 -0.721070D-02 -0.585970D-01 -0.177614D-01 -0.138595D-01 0.383120D+00 6 -0.185584D-02 -0.193157D-01 -0.566091D-01 0.356195D-02 0.283946D+00 7 -0.888426D-01 0.660618D-01 0.961382D-02 -0.224109D-01 0.287056D-01 8 0.657453D-01 -0.203773D+00 0.201105D-01 0.791062D-02 -0.383676D-02 9 0.173180D-01 0.820507D-02 -0.559345D-01 -0.559386D-03 -0.242876D-02 10 -0.554858D-01 -0.279872D-01 -0.505671D-01 -0.141146D-01 -0.197194D-01 11 -0.388393D-01 -0.103967D+00 -0.106003D+00 -0.145707D-02 -0.698470D-03 12 -0.580105D-01 -0.951774D-01 -0.192829D+00 0.146750D-02 -0.109205D-02 13 -0.691160D-01 -0.480538D-01 0.724799D-01 -0.198634D-01 -0.108647D-01 14 -0.366675D-01 -0.972895D-01 0.947425D-01 -0.407939D-02 0.627552D-03 15 0.596589D-01 0.964519D-01 -0.185972D+00 0.534387D-02 -0.226789D-02 16 -0.712468D-02 -0.166936D-01 -0.175308D-01 -0.112622D+00 -0.849844D-01 17 0.313609D-02 -0.987533D-03 -0.148712D-02 -0.874625D-01 -0.160183D+00 18 0.231443D-02 0.352906D-02 0.360584D-02 -0.800449D-01 -0.138720D+00 19 -0.761934D-02 0.178044D-01 0.123269D-01 -0.141606D+00 0.105463D+00 20 -0.283102D-02 0.578937D-02 0.225238D-02 0.106720D+00 -0.158529D+00 21 -0.782993D-02 -0.129702D-03 0.143029D-02 0.848864D-01 -0.122091D+00 22 0.325128D-02 0.852047D-02 -0.655332D-02 0.254789D-02 0.815982D-03 23 -0.114236D-01 -0.119469D-01 0.163575D-01 -0.206425D-02 0.218499D-02 24 -0.218354D-02 -0.399188D-02 0.374037D-02 0.107804D-02 0.106883D-02 25 -0.299002D-02 -0.731955D-03 0.350015D-02 0.461043D-03 0.165398D-02 26 0.205661D-01 0.122941D-02 -0.117177D-01 0.737377D-03 -0.408880D-02 27 -0.281442D-02 0.692211D-02 0.138521D-02 0.938979D-03 -0.654758D-03 6 7 8 9 10 6 0.292925D+00 7 0.226394D-02 0.432404D+00 8 0.161820D-02 -0.656490D-01 0.499165D+00 9 0.233532D-02 -0.252051D+00 -0.130419D+00 0.286206D+00 10 -0.266824D-01 0.219985D-02 0.717377D-02 0.996971D-02 0.691754D-01 11 -0.170949D-02 0.545709D-03 -0.211018D-01 -0.183028D-01 0.357048D-01 12 -0.238980D-02 0.436479D-02 -0.427222D-02 0.363932D-02 0.591595D-01 13 0.200580D-01 0.519123D-02 0.853468D-02 -0.102874D-01 0.327795D-02 14 -0.727705D-03 -0.104250D-01 -0.203803D-01 0.240691D-01 0.464082D-02 15 0.407538D-02 0.145877D-02 -0.112637D-02 -0.200083D-02 0.826097D-02 16 -0.792522D-01 0.272233D-02 -0.193507D-02 0.338458D-03 -0.574164D-02 17 -0.136831D+00 0.951002D-03 0.195600D-02 0.118395D-02 -0.204877D-03 18 -0.133907D+00 -0.436429D-03 -0.143269D-02 -0.135192D-03 0.167972D-03 19 0.826273D-01 -0.413720D-02 -0.161876D-02 0.162033D-02 0.169684D-02 20 -0.124236D+00 -0.720577D-03 0.515499D-03 0.790435D-03 0.188402D-03 21 -0.106245D+00 0.968905D-03 -0.621436D-03 -0.415246D-04 0.515992D-03 22 -0.797913D-03 -0.818862D-01 -0.730144D-01 0.857998D-01 0.227548D-03 23 -0.849191D-03 -0.706177D-01 -0.194507D+00 0.131722D+00 -0.147643D-03 24 -0.119893D-03 0.875387D-01 0.134041D+00 -0.131018D+00 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-0.190180D-02 -0.427843D-02 0.120232D-01 24 -0.412774D-02 -0.271962D-02 0.964653D-02 0.110546D-01 25 -0.320863D-02 -0.550069D-02 -0.472080D-02 -0.701286D-02 0.107960D-01 26 -0.543457D-02 -0.394188D-02 -0.709743D-02 -0.560474D-02 0.850395D-02 27 -0.298644D-02 -0.299241D-02 0.932634D-03 0.926663D-03 0.900973D-03 28 -0.298060D-02 -0.339279D-02 0.708613D-03 0.296424D-03 0.853483D-03 29 0.871938D-03 0.836716D-03 0.179623D-03 0.144400D-03 -0.128147D-02 30 0.877774D-03 0.436333D-03 -0.443981D-04 -0.485839D-03 -0.132896D-02 31 0.918538D-03 0.704831D-03 0.562632D-03 0.348924D-03 0.190292D-03 32 0.924374D-03 0.304448D-03 0.338610D-03 -0.281316D-03 0.142802D-03 26 27 28 29 30 26 0.999664D-02 27 0.895002D-03 0.107019D-01 28 0.441294D-03 0.841795D-02 0.100329D-01 29 -0.131669D-02 -0.313711D-02 -0.550673D-02 0.108402D-01 30 -0.177040D-02 -0.542107D-02 -0.389181D-02 0.847060D-02 0.999986D-02 31 -0.234159D-04 -0.186719D-02 -0.432445D-02 -0.466367D-02 -0.712093D-02 32 -0.477124D-03 -0.415116D-02 -0.270953D-02 -0.703329D-02 -0.559167D-02 31 32 31 0.120988D-01 32 0.964154D-02 0.110832D-01 Leave Link 716 at Tue Mar 17 18:33:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001138018 RMS 0.000380036 Search for a local minimum. Step number 18 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.04D+00 RLast= 2.00D-01 DXMaxT set to 2.83D-01 Eigenvalues --- -0.00137 0.00165 0.00579 0.00637 0.04210 Eigenvalues --- 0.04539 0.08068 0.09652 0.09696 0.10111 Eigenvalues --- 0.11459 0.12433 0.17318 0.29759 0.30119 Eigenvalues --- 0.31503 0.34064 0.36083 0.36120 0.36165 Eigenvalues --- 0.362691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.65755324D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.121 Iteration 1 RMS(Cart)= 0.04907311 RMS(Int)= 0.00194476 Iteration 2 RMS(Cart)= 0.00197139 RMS(Int)= 0.00018010 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00018008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82269 -0.00002 0.00000 0.00185 0.00185 2.82454 R2 2.82253 0.00014 0.00000 0.00173 0.00173 2.82427 R3 2.10244 -0.00023 0.00000 -0.00227 -0.00227 2.10017 R4 2.10220 -0.00015 0.00000 -0.00222 -0.00222 2.09998 R5 2.06526 -0.00002 0.00000 -0.00009 -0.00009 2.06517 R6 2.06343 0.00029 0.00000 0.00025 0.00025 2.06369 R7 2.06456 0.00019 0.00000 -0.00005 -0.00005 2.06451 R8 2.06363 0.00010 0.00000 0.00017 0.00017 2.06380 A1 1.98955 -0.00114 0.00000 -0.01735 -0.01737 1.97217 A2 1.90235 0.00064 0.00000 0.00370 0.00368 1.90603 A3 1.92216 -0.00005 0.00000 0.00222 0.00219 1.92435 A4 1.92250 -0.00008 0.00000 0.00219 0.00217 1.92467 A5 1.90272 0.00072 0.00000 0.00375 0.00372 1.90644 A6 1.81670 0.00001 0.00000 0.00782 0.00779 1.82448 A7 2.10106 -0.00066 0.00000 -0.00414 -0.00454 2.09652 A8 2.12176 -0.00016 0.00000 0.00494 0.00454 2.12630 A9 2.05961 0.00083 0.00000 0.00111 0.00071 2.06032 A10 2.09441 -0.00001 0.00000 -0.00304 -0.00347 2.09094 A11 2.11881 0.00010 0.00000 0.00559 0.00516 2.12397 A12 2.06817 -0.00007 0.00000 0.00050 0.00007 2.06823 D1 0.73952 0.00012 0.00000 0.05097 0.05097 0.79049 D2 -2.44485 0.00045 0.00000 0.10449 0.10450 -2.34036 D3 2.89510 -0.00030 0.00000 0.04437 0.04436 2.93947 D4 -0.28927 0.00003 0.00000 0.09789 0.09789 -0.19138 D5 -1.40533 0.00004 0.00000 0.05691 0.05691 -1.34842 D6 1.69348 0.00037 0.00000 0.11044 0.11043 1.80392 D7 0.76159 -0.00005 0.00000 0.04798 0.04799 0.80958 D8 -2.44548 0.00043 0.00000 0.10342 0.10342 -2.34205 D9 -1.38304 -0.00001 0.00000 0.05401 0.05401 -1.32903 D10 1.69308 0.00047 0.00000 0.10945 0.10945 1.80252 D11 2.91701 -0.00038 0.00000 0.04145 0.04144 2.95845 D12 -0.29006 0.00010 0.00000 0.09688 0.09688 -0.19318 Item Value Threshold Converged? Maximum Force 0.001138 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.125531 0.001800 NO RMS Displacement 0.049453 0.001200 NO Predicted change in Energy=-2.549847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:33:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031756 -0.044784 0.002064 2 6 0 1.459954 0.005807 0.081550 3 6 0 -0.659808 1.310245 -0.053511 4 1 0 -0.330522 -0.644406 -0.884683 5 1 0 -0.444503 -0.604242 0.868983 6 1 0 1.949281 0.699671 0.769604 7 1 0 2.091809 -0.630553 -0.541661 8 1 0 -0.258739 2.067206 -0.731516 9 1 0 -1.523455 1.568102 0.563203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494682 0.000000 3 C 1.494537 2.492627 0.000000 4 H 1.111363 2.135928 2.149403 0.000000 5 H 1.111261 2.149224 2.136027 1.757824 0.000000 6 H 2.251185 1.092843 2.803153 3.121011 2.727685 7 H 2.268984 1.092056 3.402408 2.446537 2.902324 8 H 2.247257 2.804345 1.092491 2.716883 3.119734 9 H 2.267475 3.401982 1.092114 2.900802 2.444733 6 7 8 9 6 H 0.000000 7 H 1.873293 0.000000 8 H 2.999811 3.583158 0.000000 9 H 3.585620 4.373207 1.877474 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 35.0563988 9.5339827 8.3253419 Leave Link 202 at Tue Mar 17 18:33:21 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 69.1402985115 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 Tue Mar 17 18:33:22 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 Tue Mar 17 18:33:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:33:26 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= 0.9559 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= -117.837031531682 Leave Link 401 at Tue Mar 17 18:33:28 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= -117.802033537655 DIIS: error= 2.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802033537655 IErMin= 1 ErrMin= 2.62D-03 ErrMax= 2.62D-03 EMaxC= 1.00D-01 BMatC= 2.97D-03 BMatP= 2.97D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.189 Goal= None Shift= 0.000 Gap= 0.189 Goal= None Shift= 0.000 GapD= 0.189 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.41D-04 MaxDP=1.41D-02 OVMax= 2.21D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803903840574 Delta-E= -0.001870302919 Rises=F Damp=F DIIS: error= 4.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803903840574 IErMin= 2 ErrMin= 4.34D-04 ErrMax= 4.34D-04 EMaxC= 1.00D-01 BMatC= 9.42D-05 BMatP= 2.97D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.34D-03 Coeff-Com: -0.118D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.117D+00 0.112D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.94D-04 MaxDP=3.10D-03 DE=-1.87D-03 OVMax= 6.09D-03 Cycle 3 Pass 0 IDiag 1: E= -117.804007711564 Delta-E= -0.000103870991 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.804007711564 IErMin= 3 ErrMin= 1.59D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 9.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: -0.279D-01 0.115D+00 0.913D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.278D-01 0.115D+00 0.913D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.84D-05 MaxDP=9.19D-04 DE=-1.04D-04 OVMax= 1.67D-03 Cycle 4 Pass 0 IDiag 1: E= -117.804014294385 Delta-E= -0.000006582821 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804014294385 IErMin= 4 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 5.38D-06 BMatP= 1.21D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.998D-02-0.177D+00 0.405D+00 0.762D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.997D-02-0.177D+00 0.405D+00 0.762D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.66D-05 MaxDP=4.18D-04 DE=-6.58D-06 OVMax= 6.92D-04 Cycle 5 Pass 0 IDiag 1: E= -117.804016351071 Delta-E= -0.000002056686 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.804016351071 IErMin= 5 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 5.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-02-0.616D-01 0.801D-01 0.253D+00 0.724D+00 Coeff: 0.450D-02-0.616D-01 0.801D-01 0.253D+00 0.724D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=9.10D-05 DE=-2.06D-06 OVMax= 9.84D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.804022393220 Delta-E= -0.000006042149 Rises=F Damp=F DIIS: error= 6.00D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.804022393220 IErMin= 1 ErrMin= 6.00D-06 ErrMax= 6.00D-06 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 2.75D-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=4.52D-06 MaxDP=9.10D-05 DE=-6.04D-06 OVMax= 4.63D-05 Cycle 7 Pass 1 IDiag 1: E= -117.804022399364 Delta-E= -0.000000006144 Rises=F Damp=F DIIS: error= 5.67D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.804022399364 IErMin= 2 ErrMin= 5.67D-06 ErrMax= 5.67D-06 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 2.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D+00 0.631D+00 Coeff: 0.369D+00 0.631D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.56D-07 MaxDP=1.60D-05 DE=-6.14D-09 OVMax= 1.97D-05 Cycle 8 Pass 1 IDiag 1: E= -117.804022402265 Delta-E= -0.000000002901 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.804022402265 IErMin= 3 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-02 0.265D+00 0.731D+00 Coeff: 0.425D-02 0.265D+00 0.731D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=5.49D-06 DE=-2.90D-09 OVMax= 5.45D-06 Cycle 9 Pass 1 IDiag 1: E= -117.804022402697 Delta-E= -0.000000000432 Rises=F Damp=F DIIS: error= 4.43D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804022402697 IErMin= 4 ErrMin= 4.43D-07 ErrMax= 4.43D-07 EMaxC= 1.00D-01 BMatC= 7.20D-11 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.662D-01 0.268D+00 0.684D+00 Coeff: -0.185D-01 0.662D-01 0.268D+00 0.684D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.46D-08 MaxDP=9.53D-07 DE=-4.32D-10 OVMax= 1.63D-06 Cycle 10 Pass 1 IDiag 1: E= -117.804022402718 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 7.91D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.804022402718 IErMin= 5 ErrMin= 7.91D-08 ErrMax= 7.91D-08 EMaxC= 1.00D-01 BMatC= 1.67D-12 BMatP= 7.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-02-0.270D-01-0.900D-01-0.136D+00 0.125D+01 Coeff: 0.301D-02-0.270D-01-0.900D-01-0.136D+00 0.125D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=4.20D-07 DE=-2.13D-11 OVMax= 6.95D-07 Cycle 11 Pass 1 IDiag 1: E= -117.804022402720 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.804022402720 IErMin= 6 ErrMin= 2.80D-08 ErrMax= 2.80D-08 EMaxC= 1.00D-01 BMatC= 4.41D-13 BMatP= 1.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-02-0.152D-01-0.535D-01-0.967D-01 0.502D+00 0.661D+00 Coeff: 0.241D-02-0.152D-01-0.535D-01-0.967D-01 0.502D+00 0.661D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.74D-09 MaxDP=1.14D-07 DE=-1.59D-12 OVMax= 1.69D-07 SCF Done: E(UB+HF-LYP) = -117.804022403 A.U. after 11 cycles Convg = 0.5742D-08 -V/T = 2.0086 S**2 = 0.9414 KE= 1.168049040933D+02 PE=-4.104125252095D+02 EE= 1.066633002020D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9414, after 0.0459 Leave Link 502 at Tue Mar 17 18:33:45 2009, MaxMem= 157286400 cpu: 14.6 (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 Tue Mar 17 18:33:47 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 Tue Mar 17 18:33:48 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 Tue Mar 17 18:33:50 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 Tue Mar 17 18:34:53 2009, MaxMem= 157286400 cpu: 61.0 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.07D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 33.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:35:47 2009, MaxMem= 157286400 cpu: 52.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 18:35:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 18:35:51 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 Tue Mar 17 18:36:43 2009, MaxMem= 157286400 cpu: 50.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-6.65048593D-02-1.05343132D-01-5.19256657D-03 Polarizability= 3.94728874D+01-5.27455504D+00 3.40308559D+01 -1.74602405D+00 1.12720952D+00 2.68906776D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646120 -0.001157096 0.000209934 2 6 0.000605193 0.000105487 0.001122789 3 6 -0.000055785 -0.000280658 -0.001351989 4 1 0.000042103 0.000313580 0.000052496 5 1 0.000252731 0.000111575 -0.000003476 6 1 -0.000543113 0.000153956 0.000247156 7 1 -0.000198088 0.000217344 -0.000897371 8 1 0.000091244 0.000195837 -0.000047521 9 1 0.000451835 0.000339976 0.000667983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351989 RMS 0.000531030 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.454810D+00 2 0.128981D-01 0.468605D+00 3 -0.926227D-02 0.508474D-02 0.494279D+00 4 -0.232404D+00 -0.105562D-01 -0.186760D-01 0.539446D+00 5 -0.980367D-02 -0.540620D-01 -0.185857D-01 -0.796554D-02 0.341778D+00 6 -0.108930D-02 -0.187756D-01 -0.599752D-01 -0.607450D-02 0.286401D+00 7 -0.823697D-01 0.663506D-01 0.951114D-02 -0.221907D-01 0.264904D-01 8 0.645032D-01 -0.204984D+00 0.223820D-01 0.909435D-02 -0.416092D-02 9 0.172809D-01 0.732907D-02 -0.591790D-01 -0.135694D-02 -0.124385D-02 10 -0.543665D-01 -0.276565D-01 -0.488124D-01 -0.135942D-01 -0.195577D-01 11 -0.383952D-01 -0.106320D+00 -0.107418D+00 -0.143806D-02 -0.596877D-03 12 -0.562588D-01 -0.968597D-01 -0.196165D+00 0.153834D-02 -0.133230D-02 13 -0.710503D-01 -0.490833D-01 0.744504D-01 -0.196434D-01 -0.100628D-01 14 -0.378641D-01 -0.963769D-01 0.938805D-01 -0.367370D-02 0.678934D-03 15 0.618705D-01 0.956916D-01 -0.189449D+00 0.496375D-02 -0.222003D-02 16 -0.702793D-02 -0.162140D-01 -0.184095D-01 -0.108214D+00 -0.793596D-01 17 0.312107D-02 -0.200160D-02 -0.160847D-02 -0.826691D-01 -0.149665D+00 18 0.204125D-02 0.349042D-02 0.334125D-02 -0.801246D-01 -0.140774D+00 19 -0.796318D-02 0.152280D-01 0.139700D-01 -0.146784D+00 0.981433D-01 20 -0.170454D-02 0.648702D-02 0.247568D-02 0.983870D-01 -0.132408D+00 21 -0.909108D-02 -0.424787D-03 0.187032D-02 0.972851D-01 -0.122320D+00 22 0.228716D-02 0.797587D-02 -0.684874D-02 0.265594D-02 0.108999D-02 23 -0.114902D-01 -0.118675D-01 0.171226D-01 -0.207197D-02 0.229971D-02 24 -0.229734D-02 -0.370468D-02 0.348216D-02 0.114873D-02 0.114237D-02 25 -0.191604D-02 0.105742D-02 0.407747D-02 0.728441D-03 0.102561D-02 26 0.187353D-01 0.520248D-03 -0.133335D-01 0.893150D-03 -0.386390D-02 27 -0.319382D-02 0.816887D-02 0.179515D-02 0.129608D-02 -0.106774D-02 6 7 8 9 10 6 0.332677D+00 7 0.804460D-03 0.394961D+00 8 0.181640D-02 -0.783612D-01 0.494477D+00 9 0.221209D-02 -0.259671D+00 -0.123713D+00 0.325307D+00 10 -0.274623D-01 0.180324D-02 0.725374D-02 0.101832D-01 0.681355D-01 11 -0.157394D-02 0.103882D-02 -0.204515D-01 -0.186923D-01 0.347321D-01 12 -0.294096D-02 0.415693D-02 -0.392475D-02 0.383266D-02 0.576319D-01 13 0.205744D-01 0.530435D-02 0.834173D-02 -0.107545D-01 0.313815D-02 14 -0.740567D-03 -0.104490D-01 -0.198829D-01 0.247251D-01 0.496781D-02 15 0.424356D-02 0.171549D-02 -0.105227D-02 -0.254028D-02 0.844648D-02 16 -0.801752D-01 0.272348D-02 -0.198998D-02 0.378471D-03 -0.579630D-02 17 -0.140559D+00 0.117471D-02 0.217466D-02 0.134672D-02 -0.408462D-03 18 -0.148998D+00 -0.468422D-03 -0.153037D-02 -0.878560D-04 0.242590D-03 19 0.945106D-01 -0.371584D-02 -0.137432D-02 0.145072D-02 0.175172D-02 20 -0.123795D+00 -0.129142D-02 0.589282D-03 0.976089D-03 0.149136D-03 21 -0.127087D+00 0.149936D-02 -0.742937D-03 -0.195795D-04 0.555337D-03 22 -0.914430D-03 -0.769308D-01 -0.680716D-01 0.887785D-01 0.333885D-03 23 -0.958055D-03 -0.648585D-01 -0.185122D+00 0.134445D+00 -0.167727D-03 24 -0.784383D-04 0.894109D-01 0.135166D+00 -0.145462D+00 -0.293129D-04 25 -0.173739D-03 -0.219585D+00 0.606041D-01 0.153711D+00 -0.140543D-02 26 -0.181593D-02 0.599057D-01 -0.626397D-01 -0.251732D-01 0.687497D-03 27 -0.527671D-04 0.153041D+00 -0.284011D-01 -0.124063D+00 -0.755631D-03 11 12 13 14 15 11 0.120736D+00 12 0.114602D+00 0.215287D+00 13 0.393651D-02 -0.636666D-02 0.843098D-01 14 0.767911D-02 -0.121476D-01 0.451642D-01 0.112108D+00 15 0.119878D-01 -0.219400D-01 -0.769821D-01 -0.105100D+00 0.207794D+00 16 -0.426228D-03 -0.147570D-03 0.617734D-04 -0.282309D-03 0.319952D-03 17 0.863697D-03 0.530321D-03 0.216179D-03 0.367214D-03 0.120465D-03 18 -0.258525D-03 0.113361D-02 -0.755203D-03 -0.375844D-03 -0.192898D-03 19 0.218958D-03 -0.336111D-04 -0.244920D-02 0.151437D-03 0.348868D-03 20 0.307749D-03 0.188111D-03 -0.581443D-03 -0.137480D-02 0.816292D-03 21 0.819299D-03 0.107933D-02 -0.479448D-04 0.809852D-03 -0.126133D-03 22 0.366844D-03 0.673759D-04 -0.145513D-03 0.245424D-02 -0.478445D-03 23 0.154760D-03 -0.331173D-03 0.247058D-02 -0.481665D-02 -0.177524D-03 24 0.883997D-03 -0.115131D-03 0.377971D-03 -0.212592D-03 0.116694D-02 25 -0.337636D-04 -0.587972D-03 0.474284D-03 -0.468589D-03 -0.204497D-03 26 -0.237297D-02 -0.724655D-03 -0.401624D-03 0.161801D-02 -0.662830D-04 27 -0.350211D-03 -0.172190D-03 -0.496432D-03 -0.838765D-03 0.104332D-02 16 17 18 19 20 16 0.110061D+00 17 0.870683D-01 0.153432D+00 18 0.876070D-01 0.147233D+00 0.150504D+00 19 0.843056D-02 -0.844502D-02 -0.835569D-02 0.151086D+00 20 0.108186D-01 -0.530488D-02 -0.815264D-02 -0.105226D+00 0.131873D+00 21 0.107499D-01 -0.724653D-02 -0.525620D-02 -0.101465D+00 0.128454D+00 22 -0.172408D-03 -0.625755D-04 -0.165994D-03 0.105694D-03 0.847310D-04 23 0.299909D-03 -0.590251D-04 0.229517D-03 0.170380D-03 0.332980D-04 24 -0.274296D-03 0.388863D-04 -0.210092D-03 -0.122873D-03 -0.445573D-04 25 -0.660641D-04 0.490444D-05 -0.209807D-04 -0.462337D-03 -0.636319D-03 26 0.853778D-04 0.192415D-03 0.137796D-03 0.113302D-02 -0.202744D-03 27 -0.487826D-04 0.144252D-03 -0.233741D-03 -0.302531D-03 -0.918273D-03 21 22 23 24 25 21 0.128588D+00 22 -0.137859D-03 0.753292D-01 23 -0.221848D-04 0.708956D-01 0.192939D+00 24 -0.223546D-03 -0.913665D-01 -0.144224D+00 0.146412D+00 25 0.652522D-03 -0.346314D-02 0.475200D-02 0.315275D-02 0.225695D+00 26 0.673691D-03 -0.147331D-01 0.643789D-02 0.109546D-01 -0.663054D-01 27 0.117448D-02 0.110661D-01 -0.608454D-02 -0.497182D-02 -0.160606D+00 26 27 26 0.603108D-01 27 0.293475D-01 0.125480D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.308693D+00 2 0.135138D-01 0.308993D+00 3 0.516858D-02 0.142407D-01 0.310601D+00 4 0.143466D-01 0.516739D-02 0.393258D-02 0.310564D+00 5 0.196802D-02 -0.591609D-03 -0.160087D-03 0.255090D-03 0.360187D+00 6 0.888590D-03 0.799769D-03 0.709270D-03 0.195343D-04 -0.646758D-04 7 -0.613021D-03 0.207487D-02 0.261586D-03 -0.167687D-03 0.231034D-03 8 0.791443D-03 0.904597D-03 0.106211D-04 0.714584D-03 0.472659D-04 9 0.813839D-02 0.802416D-02 -0.615741D-02 -0.612130D-02 -0.373915D-02 10 0.116051D-01 -0.134731D-01 0.405703D-02 -0.890347D-03 0.376296D-02 11 0.954389D-02 -0.114791D-01 -0.198765D-02 0.248660D-02 0.589556D-03 12 -0.115256D-01 0.953751D-02 0.246193D-02 -0.200549D-02 -0.188277D-03 13 -0.134388D-01 0.116765D-01 -0.878650D-03 0.400582D-02 0.843284D-03 14 -0.539324D-02 -0.535896D-02 0.325126D-02 0.326896D-02 -0.104129D-02 15 0.777104D-02 -0.443653D-02 0.386850D-02 -0.510075D-03 0.374222D-02 16 0.987731D-02 0.364548D-02 -0.317635D-02 0.161156D-02 -0.104800D-01 17 -0.176270D-01 0.774454D-03 -0.696488D-03 -0.110718D-02 0.674062D-02 18 -0.446655D-02 0.792596D-02 -0.539838D-03 0.393179D-02 0.150530D-03 19 0.369162D-02 0.989921D-02 0.163739D-02 -0.322358D-02 0.192352D-03 20 0.790310D-03 -0.178408D-01 -0.109242D-02 -0.703944D-03 -0.343959D-03 21 -0.116068D-03 0.500662D-03 -0.299330D-02 0.359723D-02 -0.252213D-03 22 -0.239713D-02 0.235125D-02 -0.250433D-02 0.424086D-02 -0.614546D-03 23 -0.807963D-03 0.845941D-02 -0.110944D-02 -0.388237D-02 -0.323374D-03 24 -0.308903D-02 0.103100D-01 -0.620463D-03 -0.323874D-02 -0.685708D-03 25 0.449353D-02 -0.118480D-01 0.397953D-02 0.901964D-03 0.868368D-03 26 0.221246D-02 -0.999742D-02 0.446850D-02 0.154559D-02 0.506034D-03 27 0.424214D-03 -0.360768D-03 0.363935D-02 -0.302322D-02 0.123202D-02 28 0.225238D-02 -0.231985D-02 0.424146D-02 -0.252037D-02 0.110231D-02 29 -0.118809D-01 0.437908D-02 0.922173D-03 0.395338D-02 -0.859350D-03 30 -0.100528D-01 0.242001D-02 0.152428D-02 0.445623D-02 -0.989058D-03 31 0.849871D-02 -0.101602D-02 -0.383722D-02 -0.112149D-02 0.182907D-04 32 0.103269D-01 -0.297510D-02 -0.323511D-02 -0.618643D-03 -0.111417D-03 6 7 8 9 10 6 0.360629D+00 7 0.435217D-04 0.360904D+00 8 0.128520D-03 -0.223529D-03 0.360542D+00 9 0.395593D-02 -0.375165D-02 0.395116D-02 0.103459D+00 10 -0.227573D-02 0.848740D-03 -0.193761D-02 -0.348142D-01 0.539175D-01 11 0.199775D-03 -0.187991D-03 -0.699028D-03 -0.317461D-01 -0.179242D-02 12 -0.688407D-03 0.561227D-03 0.187475D-03 -0.317415D-01 -0.233194D-01 13 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-0.577848D-02 -0.132762D-01 0.129179D-01 -0.805721D-04 0.657561D-03 22 -0.604188D-02 -0.135887D-01 0.128559D-01 0.860934D-04 0.526157D-03 23 -0.494736D-02 0.132029D-01 0.634769D-03 -0.648368D-02 -0.794290D-03 24 -0.521076D-02 0.128904D-01 0.572713D-03 -0.631702D-02 -0.925694D-03 25 0.940641D-02 -0.226171D-02 -0.151424D-01 0.664236D-02 0.172142D-02 26 0.914301D-02 -0.257420D-02 -0.152045D-01 0.680902D-02 0.159002D-02 27 -0.132318D-01 -0.571950D-02 0.318767D-02 -0.810794D-04 0.302230D-02 28 -0.135882D-01 -0.600688D-02 0.321484D-02 0.882850D-04 0.289498D-02 29 -0.225068D-02 0.940923D-02 0.417447D-02 0.662535D-02 -0.209165D-02 30 -0.260710D-02 0.912185D-02 0.420164D-02 0.679472D-02 -0.221897D-02 31 0.132605D-01 -0.491957D-02 -0.114467D-01 -0.647962D-02 -0.729545D-03 32 0.129041D-01 -0.520695D-02 -0.114196D-01 -0.631026D-02 -0.856859D-03 16 17 18 19 20 16 0.754735D-01 17 -0.336774D-01 0.671829D-01 18 -0.119424D-02 0.386386D-03 0.756816D-01 19 0.215240D-02 -0.950546D-03 -0.421836D-01 0.756566D-01 20 -0.957566D-03 0.564696D-03 -0.334964D-01 -0.334723D-01 0.669667D-01 21 -0.773685D-03 0.137583D-03 0.307914D-02 -0.244766D-02 -0.631886D-03 22 -0.954482D-03 0.415419D-03 0.295671D-02 -0.241993D-02 -0.540948D-03 23 0.561730D-03 0.254873D-03 -0.766982D-03 0.144303D-02 -0.677140D-03 24 0.380933D-03 0.532708D-03 -0.889416D-03 0.147077D-02 -0.586202D-03 25 -0.118883D-02 -0.510682D-03 -0.209396D-02 0.103267D-02 0.106000D-02 26 -0.136963D-02 -0.232846D-03 -0.221640D-02 0.106041D-02 0.115094D-02 27 -0.242890D-02 -0.592861D-03 0.535840D-03 -0.769405D-03 0.213104D-03 28 -0.236451D-02 -0.525953D-03 0.541029D-03 -0.885290D-03 0.356630D-03 29 0.103412D-02 0.105868D-02 0.164475D-02 -0.122839D-02 -0.437319D-03 30 0.109851D-02 0.112559D-02 0.164994D-02 -0.134427D-02 -0.293793D-03 31 0.140149D-02 -0.670761D-03 -0.899957D-03 0.549044D-03 0.329417D-03 32 0.146588D-02 -0.603854D-03 -0.894768D-03 0.433159D-03 0.472943D-03 21 22 23 24 25 21 0.111103D-01 22 0.871079D-02 0.101506D-01 23 -0.179906D-02 -0.429438D-02 0.123274D-01 24 -0.419857D-02 -0.285457D-02 0.983206D-02 0.111761D-01 25 -0.328018D-02 -0.572603D-02 -0.458153D-02 -0.702738D-02 0.109046D-01 26 -0.567968D-02 -0.428622D-02 -0.707684D-02 -0.568338D-02 0.845878D-02 27 -0.297585D-02 -0.303318D-02 0.931090D-03 0.873760D-03 0.831596D-03 28 -0.302744D-02 -0.353016D-02 0.797850D-03 0.295126D-03 0.684112D-03 29 0.805302D-03 0.670586D-03 0.357309D-03 0.222593D-03 -0.143484D-02 30 0.753711D-03 0.173601D-03 0.224069D-03 -0.356041D-03 -0.158232D-02 31 0.927502D-03 0.799697D-03 0.515320D-03 0.387514D-03 0.371120D-03 32 0.875911D-03 0.302711D-03 0.382080D-03 -0.191120D-03 0.223635D-03 26 27 28 29 30 26 0.985225D-02 27 0.774266D-03 0.111336D-01 28 0.181388D-03 0.870800D-02 0.101772D-01 29 -0.156955D-02 -0.322844D-02 -0.571595D-02 0.109328D-01 30 -0.216243D-02 -0.565402D-02 -0.424672D-02 0.844529D-02 0.985259D-02 31 0.243314D-03 -0.178088D-02 -0.432880D-02 -0.454196D-02 -0.708988D-02 32 -0.349564D-03 -0.420647D-02 -0.285958D-02 -0.702947D-02 -0.568258D-02 31 32 31 0.123851D-01 32 0.983719D-02 0.111841D-01 Leave Link 716 at Tue Mar 17 18:36:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001468589 RMS 0.000443294 Search for a local minimum. Step number 19 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.05D+00 RLast= 2.83D-01 DXMaxT set to 4.00D-01 Eigenvalues --- -0.00236 0.00173 0.00605 0.00646 0.04337 Eigenvalues --- 0.04539 0.08027 0.09650 0.09689 0.10039 Eigenvalues --- 0.11510 0.12694 0.16437 0.29855 0.30231 Eigenvalues --- 0.31526 0.33980 0.36083 0.36111 0.36153 Eigenvalues --- 0.362431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.91275790D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.400) exceeded in Quadratic search. -- Step size scaled by 0.176 Iteration 1 RMS(Cart)= 0.07221945 RMS(Int)= 0.00406658 Iteration 2 RMS(Cart)= 0.00404425 RMS(Int)= 0.00040895 Iteration 3 RMS(Cart)= 0.00001008 RMS(Int)= 0.00040887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82454 -0.00009 0.00000 0.00232 0.00232 2.82686 R2 2.82427 0.00005 0.00000 0.00215 0.00215 2.82642 R3 2.10017 -0.00022 0.00000 -0.00361 -0.00361 2.09656 R4 2.09998 -0.00015 0.00000 -0.00356 -0.00356 2.09642 R5 2.06517 0.00001 0.00000 -0.00003 -0.00003 2.06515 R6 2.06369 0.00027 0.00000 0.00064 0.00064 2.06432 R7 2.06451 0.00020 0.00000 0.00002 0.00002 2.06453 R8 2.06380 0.00010 0.00000 0.00052 0.00052 2.06432 A1 1.97217 -0.00147 0.00000 -0.03330 -0.03337 1.93880 A2 1.90603 0.00073 0.00000 0.00786 0.00777 1.91380 A3 1.92435 0.00005 0.00000 0.00463 0.00456 1.92892 A4 1.92467 0.00003 0.00000 0.00453 0.00447 1.92914 A5 1.90644 0.00080 0.00000 0.00794 0.00785 1.91429 A6 1.82448 -0.00003 0.00000 0.01200 0.01189 1.83638 A7 2.09652 -0.00054 0.00000 -0.00620 -0.00711 2.08941 A8 2.12630 -0.00020 0.00000 0.00523 0.00433 2.13063 A9 2.06032 0.00073 0.00000 0.00025 -0.00066 2.05966 A10 2.09094 0.00004 0.00000 -0.00479 -0.00577 2.08517 A11 2.12397 0.00003 0.00000 0.00606 0.00508 2.12905 A12 2.06823 -0.00006 0.00000 -0.00056 -0.00153 2.06670 D1 0.79049 0.00020 0.00000 0.06815 0.06820 0.85869 D2 -2.34036 0.00062 0.00000 0.14895 0.14894 -2.19141 D3 2.93947 -0.00024 0.00000 0.05669 0.05670 2.99616 D4 -0.19138 0.00018 0.00000 0.13748 0.13744 -0.05394 D5 -1.34842 0.00017 0.00000 0.07804 0.07806 -1.27036 D6 1.80392 0.00059 0.00000 0.15883 0.15881 1.96273 D7 0.80958 0.00005 0.00000 0.06460 0.06464 0.87421 D8 -2.34205 0.00061 0.00000 0.14799 0.14799 -2.19406 D9 -1.32903 0.00012 0.00000 0.07466 0.07467 -1.25436 D10 1.80252 0.00067 0.00000 0.15805 0.15803 1.96055 D11 2.95845 -0.00032 0.00000 0.05330 0.05330 3.01175 D12 -0.19318 0.00024 0.00000 0.13669 0.13665 -0.05652 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.205489 0.001800 NO RMS Displacement 0.072998 0.001200 NO Predicted change in Energy=-7.007439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:36:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047528 -0.070760 0.001645 2 6 0 1.443096 0.005363 0.101636 3 6 0 -0.652142 1.295129 -0.074765 4 1 0 -0.331703 -0.672301 -0.886204 5 1 0 -0.468126 -0.617451 0.870521 6 1 0 1.903451 0.670504 0.836438 7 1 0 2.098912 -0.521813 -0.595009 8 1 0 -0.263050 2.015470 -0.798143 9 1 0 -1.430649 1.622904 0.617915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495911 0.000000 3 C 1.495677 2.466706 0.000000 4 H 1.109452 2.141253 2.152184 0.000000 5 H 1.109378 2.152174 2.141352 1.762868 0.000000 6 H 2.247814 1.092828 2.784152 3.125145 2.698957 7 H 2.273026 1.092393 3.337698 2.452616 2.957466 8 H 2.244653 2.785870 1.092502 2.690090 3.123903 9 H 2.271851 3.337872 1.092390 2.956015 2.451418 6 7 8 9 6 H 0.000000 7 H 1.873196 0.000000 8 H 3.028946 3.472453 0.000000 9 H 3.474340 4.304508 1.876864 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 33.6368965 9.7124997 8.4812999 Leave Link 202 at Tue Mar 17 18:36:48 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 69.2516117581 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 Tue Mar 17 18:36:49 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= 557 NPtTot= 70664 NUsed= 74600 NTot= 74632 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 18:36:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:36:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9368 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= -117.840833070134 Leave Link 401 at Tue Mar 17 18:36:55 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. 74599 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950754. IEnd= 112200 IEndB= 112200 NGot= 157286400 MDV= 149071177 LenX= 149071177 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= -117.800539585666 DIIS: error= 3.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.800539585666 IErMin= 1 ErrMin= 3.70D-03 ErrMax= 3.70D-03 EMaxC= 1.00D-01 BMatC= 6.25D-03 BMatP= 6.25D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.221 Goal= None Shift= 0.000 Gap= 0.221 Goal= None Shift= 0.000 GapD= 0.221 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.22D-03 MaxDP=2.25D-02 OVMax= 3.35D-02 Cycle 2 Pass 0 IDiag 1: E= -117.804517900339 Delta-E= -0.003978314673 Rises=F Damp=F DIIS: error= 6.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.804517900339 IErMin= 2 ErrMin= 6.65D-04 ErrMax= 6.65D-04 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 6.25D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.65D-03 Coeff-Com: -0.116D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.115D+00 0.112D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.92D-04 MaxDP=4.50D-03 DE=-3.98D-03 OVMax= 9.34D-03 Cycle 3 Pass 0 IDiag 1: E= -117.804741156346 Delta-E= -0.000223256008 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.804741156346 IErMin= 3 ErrMin= 2.52D-04 ErrMax= 2.52D-04 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 2.05D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: -0.348D-01 0.187D+00 0.847D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.347D-01 0.187D+00 0.848D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=8.75D-05 MaxDP=1.37D-03 DE=-2.23D-04 OVMax= 2.69D-03 Cycle 4 Pass 0 IDiag 1: E= -117.804757121260 Delta-E= -0.000015964914 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804757121260 IErMin= 4 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 3.16D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.101D-01-0.180D+00 0.361D+00 0.808D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.101D-01-0.180D+00 0.361D+00 0.809D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.38D-05 MaxDP=6.89D-04 DE=-1.60D-05 OVMax= 1.37D-03 Cycle 5 Pass 0 IDiag 1: E= -117.804762279036 Delta-E= -0.000005157776 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.804762279036 IErMin= 5 ErrMin= 3.58D-05 ErrMax= 3.58D-05 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-02-0.669D-01 0.731D-01 0.268D+00 0.721D+00 Coeff: 0.489D-02-0.669D-01 0.731D-01 0.268D+00 0.721D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.49D-06 MaxDP=1.39D-04 DE=-5.16D-06 OVMax= 2.09D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.804768882795 Delta-E= -0.000006603760 Rises=F Damp=F DIIS: error= 8.20D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.804768882795 IErMin= 1 ErrMin= 8.20D-06 ErrMax= 8.20D-06 EMaxC= 1.00D-01 BMatC= 4.80D-08 BMatP= 4.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.49D-06 MaxDP=1.39D-04 DE=-6.60D-06 OVMax= 7.12D-05 Cycle 7 Pass 1 IDiag 1: E= -117.804768892249 Delta-E= -0.000000009453 Rises=F Damp=F DIIS: error= 9.21D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.804768892249 IErMin= 1 ErrMin= 8.20D-06 ErrMax= 9.21D-06 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 4.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D+00 0.568D+00 Coeff: 0.432D+00 0.568D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=2.41D-05 DE=-9.45D-09 OVMax= 2.94D-05 Cycle 8 Pass 1 IDiag 1: E= -117.804768900253 Delta-E= -0.000000008005 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.804768900253 IErMin= 3 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 3.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-02 0.186D+00 0.821D+00 Coeff: -0.764D-02 0.186D+00 0.821D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.82D-07 MaxDP=6.30D-06 DE=-8.00D-09 OVMax= 1.23D-05 Cycle 9 Pass 1 IDiag 1: E= -117.804768900956 Delta-E= -0.000000000702 Rises=F Damp=F DIIS: error= 5.63D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804768900956 IErMin= 4 ErrMin= 5.63D-07 ErrMax= 5.63D-07 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-01 0.829D-02 0.237D+00 0.794D+00 Coeff: -0.393D-01 0.829D-02 0.237D+00 0.794D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=1.88D-06 DE=-7.02D-10 OVMax= 6.68D-06 Cycle 10 Pass 1 IDiag 1: E= -117.804768901033 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.804768901033 IErMin= 5 ErrMin= 1.82D-07 ErrMax= 1.82D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-02-0.264D-01-0.141D+00-0.112D+00 0.127D+01 Coeff: 0.707D-02-0.264D-01-0.141D+00-0.112D+00 0.127D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.42D-08 MaxDP=1.33D-06 DE=-7.75D-11 OVMax= 3.80D-06 Cycle 11 Pass 1 IDiag 1: E= -117.804768901043 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.24D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.804768901043 IErMin= 6 ErrMin= 5.24D-08 ErrMax= 5.24D-08 EMaxC= 1.00D-01 BMatC= 8.95D-13 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-02-0.106D-01-0.608D-01-0.590D-01 0.489D+00 0.638D+00 Coeff: 0.369D-02-0.106D-01-0.608D-01-0.590D-01 0.489D+00 0.638D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=9.15D-09 MaxDP=1.78D-07 DE=-9.92D-12 OVMax= 4.55D-07 SCF Done: E(UB+HF-LYP) = -117.804768901 A.U. after 11 cycles Convg = 0.9149D-08 -V/T = 2.0086 S**2 = 0.9043 KE= 1.168027057462D+02 PE=-4.106304246510D+02 EE= 1.067713382456D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9043, after 0.0407 Leave Link 502 at Tue Mar 17 18:37:12 2009, MaxMem= 157286400 cpu: 14.6 (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 Tue Mar 17 18:37:14 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 Tue Mar 17 18:37:15 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 Tue Mar 17 18:37:17 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 Tue Mar 17 18:38:16 2009, MaxMem= 157286400 cpu: 57.0 (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. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.46D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 34.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:39:12 2009, MaxMem= 157286400 cpu: 54.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 18:39:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 18:39:15 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 Tue Mar 17 18:40:08 2009, MaxMem= 157286400 cpu: 50.9 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-5.09351947D-02-7.96849049D-02-4.06192938D-03 Polarizability= 4.03701915D+01-6.14044836D+00 3.40632705D+01 -1.52729324D+00 9.73459619D-01 2.78701718D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000866053 -0.001499525 0.000162348 2 6 0.000122802 0.000197748 0.001667864 3 6 0.000194422 -0.000527506 -0.001874666 4 1 0.000278832 0.000139688 0.000061056 5 1 -0.000003456 0.000264930 -0.000014249 6 1 -0.000377790 -0.000155960 0.000489783 7 1 -0.000230457 0.000912805 -0.001282567 8 1 -0.000163719 0.000132229 -0.000305052 9 1 0.001045420 0.000535591 0.001095484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874666 RMS 0.000758121 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.445447D+00 2 0.225580D-01 0.469051D+00 3 -0.137293D-01 0.766457D-02 0.514639D+00 4 -0.231549D+00 -0.185090D-01 -0.204730D-01 0.535742D+00 5 -0.145635D-01 -0.470980D-01 -0.193001D-01 0.702672D-02 0.285078D+00 6 0.174543D-03 -0.175365D-01 -0.651152D-01 -0.211471D-01 0.278647D+00 7 -0.715390D-01 0.666814D-01 0.948056D-02 -0.213408D-01 0.219528D-01 8 0.616762D-01 -0.208132D+00 0.244386D-01 0.110216D-01 -0.467606D-02 9 0.169203D-01 0.568732D-02 -0.642326D-01 -0.291909D-02 0.699681D-03 10 -0.531877D-01 -0.273756D-01 -0.467122D-01 -0.127415D-01 -0.192264D-01 11 -0.375049D-01 -0.109732D+00 -0.109244D+00 -0.155183D-02 -0.319925D-03 12 -0.537708D-01 -0.996377D-01 -0.201457D+00 0.164798D-02 -0.158439D-02 13 -0.739923D-01 -0.501824D-01 0.769571D-01 -0.191996D-01 -0.911605D-02 14 -0.396576D-01 -0.954781D-01 0.929540D-01 -0.305619D-02 0.706700D-03 15 0.653961D-01 0.948280D-01 -0.194902D+00 0.418562D-02 -0.206357D-02 16 -0.689738D-02 -0.155206D-01 -0.195658D-01 -0.101399D+00 -0.717522D-01 17 0.319505D-02 -0.356794D-02 -0.206204D-02 -0.767174D-01 -0.135986D+00 18 0.158237D-02 0.339545D-02 0.311901D-02 -0.783929D-01 -0.141721D+00 19 -0.866226D-02 0.111159D-01 0.163217D-01 -0.153781D+00 0.841116D-01 20 0.175102D-03 0.742938D-02 0.304538D-02 0.827861D-01 -0.966351D-01 21 -0.105588D-01 -0.875545D-03 0.238550D-02 0.113916D+00 -0.114288D+00 22 0.770240D-03 0.722345D-02 -0.698394D-02 0.274473D-02 0.174255D-02 23 -0.116573D-01 -0.117566D-01 0.182693D-01 -0.212448D-02 0.248746D-02 24 -0.246214D-02 -0.322658D-02 0.327883D-02 0.121211D-02 0.135054D-02 25 -0.389445D-03 0.400881D-02 0.470485D-02 0.152392D-02 -0.175556D-03 26 0.157790D-01 -0.715528D-03 -0.157659D-01 0.112452D-02 -0.355657D-02 27 -0.355234D-02 0.970103D-02 0.228434D-02 0.197042D-02 -0.174057D-02 6 7 8 9 10 6 0.388665D+00 7 -0.170028D-02 0.337270D+00 8 0.235718D-02 -0.913453D-01 0.491907D+00 9 0.164661D-02 -0.261199D+00 -0.107802D+00 0.381019D+00 10 -0.284232D-01 0.129061D-02 0.735879D-02 0.106166D-01 0.668230D-01 11 -0.130318D-02 0.152534D-02 -0.194824D-01 -0.195891D-01 0.334633D-01 12 -0.351623D-02 0.367400D-02 -0.325673D-02 0.402485D-02 0.556520D-01 13 0.216592D-01 0.561632D-02 0.795605D-02 -0.114260D-01 0.295528D-02 14 -0.721758D-03 -0.103595D-01 -0.190765D-01 0.255013D-01 0.540646D-02 15 0.440783D-02 0.201849D-02 -0.100654D-02 -0.308267D-02 0.866255D-02 16 -0.796022D-01 0.264666D-02 -0.211855D-02 0.394927D-03 -0.583097D-02 17 -0.144026D+00 0.173984D-02 0.252273D-02 0.167213D-02 -0.759716D-03 18 -0.169690D+00 -0.621262D-03 -0.167968D-02 -0.933245D-04 0.349074D-03 19 0.110615D+00 -0.291724D-02 -0.112606D-02 0.102504D-02 0.180602D-02 20 -0.114869D+00 -0.251527D-02 0.909286D-03 0.976405D-03 0.105295D-03 21 -0.156485D+00 0.238524D-02 -0.102686D-02 0.218795D-03 0.612121D-03 22 -0.119188D-02 -0.702180D-01 -0.623451D-01 0.922824D-01 0.441760D-03 23 -0.112216D-02 -0.574855D-01 -0.171942D+00 0.135924D+00 -0.222205D-03 24 -0.905514D-04 0.911939D-01 0.134329D+00 -0.165419D+00 -0.118594D-03 25 -0.384121D-03 -0.180808D+00 0.689224D-01 0.154305D+00 -0.155653D-02 26 -0.142618D-02 0.698061D-01 -0.720305D-01 -0.430695D-01 0.125013D-02 27 0.177712D-03 0.154768D+00 -0.463522D-01 -0.154082D+00 -0.638375D-03 11 12 13 14 15 11 0.123368D+00 12 0.117208D+00 0.219426D+00 13 0.409194D-02 -0.621809D-02 0.871213D-01 14 0.780753D-02 -0.123346D-01 0.459350D-01 0.110368D+00 15 0.118903D-01 -0.209972D-01 -0.801388D-01 -0.104605D+00 0.212092D+00 16 -0.377030D-03 -0.265072D-03 0.327263D-03 -0.265200D-03 0.356897D-03 17 0.783362D-03 0.396984D-03 0.168348D-03 0.424780D-03 0.187035D-04 18 -0.118970D-03 0.129599D-02 -0.817038D-03 -0.304369D-03 0.665829D-04 19 0.270512D-03 0.281540D-04 -0.320568D-02 0.412119D-03 0.145293D-03 20 0.293240D-03 0.198970D-03 -0.100610D-02 -0.146164D-02 0.107846D-02 21 0.582371D-03 0.118472D-02 -0.590334D-04 0.688153D-03 -0.435011D-04 22 0.233084D-03 0.171148D-03 -0.970800D-04 0.214324D-02 -0.425122D-03 23 0.343543D-03 -0.316538D-03 0.255036D-02 -0.496816D-02 -0.208360D-04 24 0.884495D-03 0.128268D-03 0.299888D-03 -0.375661D-03 0.131475D-02 25 -0.150341D-03 -0.919371D-03 0.474494D-03 -0.558414D-03 -0.201076D-03 26 -0.306112D-02 -0.673800D-03 -0.397236D-03 0.167719D-02 -0.119870D-03 27 -0.309861D-03 -0.891260D-04 -0.257111D-03 -0.802417D-03 0.114381D-02 16 17 18 19 20 16 0.103230D+00 17 0.793378D-01 0.139268D+00 18 0.870005D-01 0.149540D+00 0.172587D+00 19 0.828437D-02 -0.696885D-02 -0.884992D-02 0.158665D+00 20 0.103515D-01 -0.362625D-02 -0.936676D-02 -0.890263D-01 0.934611D-01 21 0.119774D-01 -0.571359D-02 -0.679658D-02 -0.118997D+00 0.119975D+00 22 -0.154506D-03 -0.462097D-04 -0.118434D-03 0.957786D-04 0.191240D-03 23 0.247165D-03 -0.600843D-04 0.172927D-03 0.247868D-03 -0.493528D-04 24 -0.200207D-03 0.227233D-04 -0.206651D-03 -0.121099D-03 0.788029D-04 25 -0.206498D-03 0.511489D-04 -0.132374D-03 -0.285144D-03 -0.106155D-02 26 0.970355D-04 0.242026D-03 0.823031D-04 0.963300D-03 -0.320643D-03 27 -0.965189D-04 0.150903D-03 -0.282379D-03 -0.167456D-03 -0.111719D-02 21 22 23 24 25 21 0.158765D+00 22 -0.159449D-03 0.690546D-01 23 0.195580D-04 0.636377D-01 0.178867D+00 24 -0.272089D-03 -0.938786D-01 -0.145118D+00 0.167740D+00 25 0.883316D-03 -0.263745D-02 0.480639D-02 0.407477D-02 0.183885D+00 26 0.639096D-03 -0.127800D-01 0.707791D-02 0.120551D-01 -0.758429D-01 27 0.104401D-02 0.103039D-01 -0.780848D-02 -0.647353D-02 -0.162331D+00 26 27 26 0.706872D-01 27 0.482788D-01 0.156277D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.306305D+00 2 0.140849D-01 0.306673D+00 3 0.488750D-02 0.132158D-01 0.314999D+00 4 0.133039D-01 0.489555D-02 0.351897D-02 0.314928D+00 5 0.211642D-02 -0.661338D-03 -0.241663D-03 0.306483D-03 0.360300D+00 6 0.970559D-03 0.917573D-03 0.691998D-03 -0.384046D-04 -0.107868D-03 7 -0.689177D-03 0.220089D-02 0.313091D-03 -0.246419D-03 0.200488D-03 8 0.910087D-03 0.973740D-03 -0.478975D-04 0.695883D-03 0.868352D-04 9 0.238757D-02 0.220269D-02 -0.627602D-02 -0.622736D-02 -0.376794D-02 10 0.132061D-01 -0.113732D-01 0.387363D-02 -0.954873D-03 0.372066D-02 11 0.109402D-01 -0.952353D-02 -0.195914D-02 0.271050D-02 0.579298D-03 12 -0.960698D-02 0.109679D-01 0.272004D-02 -0.198024D-02 -0.106221D-03 13 -0.113602D-01 0.132743D-01 -0.939902D-03 0.384553D-02 0.782516D-03 14 -0.597353D-02 -0.595738D-02 0.312615D-02 0.314729D-02 -0.101160D-02 15 0.818792D-02 -0.418266D-02 0.393817D-02 -0.759082D-03 0.374469D-02 16 0.100057D-01 0.296277D-02 -0.333494D-02 0.184201D-02 -0.104208D-01 17 -0.178737D-01 0.101761D-02 -0.639662D-03 -0.112810D-02 0.674263D-02 18 -0.420766D-02 0.830024D-02 -0.784813D-03 0.398141D-02 0.485209D-04 19 0.300835D-02 0.998049D-02 0.186882D-02 -0.336472D-02 0.276932D-03 20 0.103822D-02 -0.180511D-01 -0.111959D-02 -0.646838D-03 -0.313081D-03 21 0.842409D-03 0.290928D-03 -0.308052D-02 0.362181D-02 0.181533D-03 22 -0.241293D-02 0.289283D-02 -0.258015D-02 0.427444D-02 -0.105608D-02 23 -0.660790D-03 0.783648D-02 -0.119030D-02 -0.369679D-02 0.738579D-04 24 -0.391613D-02 0.104384D-01 -0.689927D-03 -0.304415D-02 -0.116375D-02 25 0.611535D-02 -0.115195D-01 0.374252D-02 0.111819D-02 0.135860D-02 26 0.286001D-02 -0.891763D-02 0.424289D-02 0.177083D-02 0.120986D-03 27 0.229795D-03 0.626434D-03 0.364848D-02 -0.309815D-02 0.123390D-02 28 0.280690D-02 -0.234333D-02 0.427514D-02 -0.259031D-02 0.104657D-02 29 -0.115639D-01 0.602511D-02 0.113603D-02 0.372422D-02 -0.849897D-03 30 -0.898684D-02 0.305534D-02 0.176269D-02 0.423205D-02 -0.103723D-02 31 0.787418D-02 -0.844975D-03 -0.367128D-02 -0.120851D-02 -0.203416D-04 32 0.104513D-01 -0.381474D-02 -0.304462D-02 -0.700681D-03 -0.207677D-03 6 7 8 9 10 6 0.360067D+00 7 0.870943D-04 0.360933D+00 8 0.111948D-03 -0.245730D-03 0.360113D+00 9 0.338627D-02 -0.379933D-02 0.339938D-02 0.877297D-01 10 -0.216936D-02 0.797440D-03 -0.192505D-02 -0.284534D-01 0.511857D-01 11 0.756716D-03 -0.101226D-03 -0.664768D-03 -0.284023D-01 -0.414005D-02 12 -0.669827D-03 0.556759D-03 0.736739D-03 -0.283897D-01 -0.236838D-01 13 -0.192297D-02 0.375028D-02 -0.216881D-02 -0.283591D-01 0.171322D-01 14 0.423988D-03 -0.100665D-02 0.426401D-03 0.209444D-01 -0.108688D-01 15 -0.990738D-02 0.494652D-04 -0.149952D-03 -0.627371D-02 0.929645D-02 16 0.254707D-02 0.276008D-03 0.488177D-03 0.563525D-02 -0.723355D-02 17 0.742663D-02 -0.309971D-03 -0.334163D-03 0.549031D-03 -0.204021D-02 18 -0.162593D-03 0.374899D-02 -0.987943D-02 -0.640458D-02 0.405911D-02 19 0.496929D-03 -0.103866D-01 0.255408D-02 0.578860D-02 -0.483384D-02 20 -0.330750D-03 0.668589D-02 0.737556D-02 0.543860D-03 0.799217D-03 21 0.887114D-03 0.125559D-02 -0.100268D-02 0.416340D-02 0.274206D-02 22 -0.349380D-03 0.106921D-02 -0.103766D-02 0.531982D-02 0.252997D-02 23 0.820740D-03 -0.357687D-04 0.883684D-03 0.749004D-02 -0.111770D-01 24 -0.415755D-03 -0.222157D-03 0.848699D-03 0.864646D-02 -0.113891D-01 25 0.499573D-03 -0.847684D-03 -0.108437D-03 -0.955398D-04 0.323384D-02 26 -0.736922D-03 -0.103407D-02 -0.143423D-03 0.106088D-02 0.302175D-02 27 -0.101136D-02 0.963214D-04 0.806117D-03 0.405909D-02 0.132144D-01 28 -0.105500D-02 -0.980388D-03 -0.302212D-03 0.521933D-02 0.127744D-01 29 -0.103935D-03 0.129118D-02 0.426393D-03 -0.888664D-04 -0.161075D-01 30 -0.147583D-03 0.214473D-03 -0.681935D-03 0.107137D-02 -0.165476D-01 31 0.894799D-03 -0.698662D-05 0.756568D-03 0.747421D-02 0.667860D-03 32 0.851152D-03 -0.108370D-02 -0.351760D-03 0.863444D-02 0.227831D-03 11 12 13 14 15 11 0.500077D-01 12 0.184437D-01 0.499475D-01 13 -0.237652D-01 -0.417753D-02 0.511867D-01 14 -0.104318D-01 -0.104446D-01 -0.108721D-01 0.211885D-01 15 -0.223537D-02 -0.276692D-02 0.401935D-02 -0.174668D-02 0.761002D-01 16 0.318449D-02 0.174663D-02 -0.479726D-02 0.118699D-02 -0.419867D-01 17 -0.922386D-03 0.105338D-02 0.808261D-03 0.541435D-03 -0.339214D-01 18 -0.273144D-02 -0.224513D-02 0.938032D-02 -0.176003D-02 0.663465D-03 19 0.169797D-02 0.316123D-02 -0.730349D-02 0.120369D-02 -0.918716D-03 20 0.106287D-02 -0.894976D-03 -0.206134D-02 0.542181D-03 0.267235D-03 21 -0.623318D-02 -0.144141D-01 0.131997D-01 0.170838D-03 0.940172D-03 22 -0.652807D-02 -0.148957D-01 0.127496D-01 0.385253D-03 0.367144D-04 23 -0.475795D-02 0.134931D-01 0.683601D-03 -0.645602D-02 -0.388781D-03 24 -0.505284D-02 0.130115D-01 0.233471D-03 -0.624161D-02 -0.129224D-02 25 0.890801D-02 -0.243922D-02 -0.161265D-01 0.687782D-02 0.165166D-02 26 0.861312D-02 -0.292080D-02 -0.165766D-01 0.709224D-02 0.748206D-03 27 -0.143732D-01 -0.618839D-02 0.276414D-02 0.163212D-03 0.335042D-02 28 -0.148895D-01 -0.648778D-02 0.258082D-02 0.373345D-03 0.314320D-02 29 -0.243580D-02 0.888982D-02 0.321483D-02 0.687386D-02 -0.227681D-02 30 -0.295209D-02 0.859043D-02 0.303152D-02 0.708399D-02 -0.248404D-02 31 0.135351D-01 -0.474516D-02 -0.112024D-01 -0.644314D-02 -0.921519D-03 32 0.130188D-01 -0.504455D-02 -0.113857D-01 -0.623301D-02 -0.112874D-02 16 17 18 19 20 16 0.757491D-01 17 -0.336349D-01 0.672627D-01 18 -0.912246D-03 0.263197D-03 0.763158D-01 19 0.168184D-02 -0.772353D-03 -0.423185D-01 0.757981D-01 20 -0.779209D-03 0.504561D-03 -0.338696D-01 -0.334026D-01 0.670839D-01 21 -0.742866D-03 0.150643D-04 0.338947D-02 -0.289180D-02 -0.490169D-03 22 -0.515549D-03 0.366770D-03 0.318526D-02 -0.272770D-02 -0.420721D-03 23 0.281866D-03 0.316809D-03 -0.951452D-03 0.166439D-02 -0.710226D-03 24 0.509183D-03 0.668516D-03 -0.115566D-02 0.182849D-02 -0.640778D-03 25 -0.683956D-03 -0.751299D-03 -0.227876D-02 0.126955D-02 0.102598D-02 26 -0.456639D-03 -0.399592D-03 -0.248297D-02 0.143365D-02 0.109543D-02 27 -0.288046D-02 -0.460725D-03 0.828029D-03 -0.734751D-03 0.773903D-04 28 -0.268918D-02 -0.408371D-03 0.399023D-04 -0.462165D-03 0.333121D-03 29 0.126368D-02 0.103177D-02 0.158413D-02 -0.716974D-03 -0.692938D-03 30 0.145496D-02 0.108412D-02 0.796003D-03 -0.444388D-03 -0.437207D-03 31 0.163086D-02 -0.705395D-03 -0.488002D-03 0.284987D-03 0.373162D-03 32 0.182213D-02 -0.653041D-03 -0.127613D-02 0.557572D-03 0.628892D-03 21 22 23 24 25 21 0.119633D-01 22 0.918274D-02 0.106287D-01 23 -0.158494D-02 -0.434571D-02 0.128201D-01 24 -0.436545D-02 -0.289976D-02 0.100593D-01 0.115250D-01 25 -0.335450D-02 -0.614893D-02 -0.428692D-02 -0.708135D-02 0.110658D-01 26 -0.613501D-02 -0.470298D-02 -0.704769D-02 -0.561565D-02 0.827140D-02 27 -0.299857D-02 -0.310351D-02 0.939984D-03 0.835039D-03 0.614732D-03 28 -0.310657D-02 -0.368985D-02 0.928455D-03 0.345174D-03 0.303652D-03 29 0.597090D-03 0.304318D-03 0.746020D-03 0.453247D-03 -0.174974D-02 30 0.489086D-03 -0.282023D-03 0.734491D-03 -0.366181D-04 -0.206082D-02 31 0.948955D-03 0.937237D-03 0.409178D-03 0.397460D-03 0.766008D-03 32 0.840951D-03 0.350897D-03 0.397649D-03 -0.924056D-04 0.454929D-03 26 27 28 29 30 26 0.970344D-02 27 0.509787D-03 0.119686D-01 28 -0.279629D-03 0.919577D-02 0.106270D-01 29 -0.204251D-02 -0.332797D-02 -0.612702D-02 0.110774D-01 30 -0.283193D-02 -0.610078D-02 -0.469577D-02 0.827839D-02 0.968340D-02 31 0.754290D-03 -0.158393D-02 -0.435806D-02 -0.426430D-02 -0.703843D-02 32 -0.351255D-04 -0.435674D-02 -0.292681D-02 -0.706335D-02 -0.563342D-02 31 32 31 0.128520D-01 32 0.100779D-01 0.115078D-01 Leave Link 716 at Tue Mar 17 18:40:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002564034 RMS 0.000719443 Search for a local minimum. Step number 20 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.07D+00 RLast= 4.00D-01 DXMaxT set to 5.66D-01 Eigenvalues --- -0.00440 0.00202 0.00674 0.00697 0.04498 Eigenvalues --- 0.04564 0.07934 0.09617 0.09676 0.09971 Eigenvalues --- 0.11615 0.12829 0.14701 0.29912 0.30403 Eigenvalues --- 0.31681 0.33904 0.36050 0.36094 0.36135 Eigenvalues --- 0.362151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.70353177D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.566) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.10881979 RMS(Int)= 0.01013489 Iteration 2 RMS(Cart)= 0.01122631 RMS(Int)= 0.00078486 Iteration 3 RMS(Cart)= 0.00008965 RMS(Int)= 0.00077726 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00077726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82686 -0.00038 0.00000 0.00099 0.00099 2.82785 R2 2.82642 -0.00025 0.00000 0.00076 0.00076 2.82718 R3 2.09656 -0.00020 0.00000 -0.00598 -0.00598 2.09058 R4 2.09642 -0.00014 0.00000 -0.00591 -0.00591 2.09051 R5 2.06515 0.00007 0.00000 -0.00005 -0.00005 2.06509 R6 2.06432 0.00024 0.00000 0.00154 0.00154 2.06586 R7 2.06453 0.00023 0.00000 0.00001 0.00001 2.06454 R8 2.06432 0.00011 0.00000 0.00149 0.00149 2.06581 A1 1.93880 -0.00256 0.00000 -0.07739 -0.07762 1.86118 A2 1.91380 0.00108 0.00000 0.01986 0.01947 1.93327 A3 1.92892 0.00034 0.00000 0.01199 0.01176 1.94067 A4 1.92914 0.00033 0.00000 0.01186 0.01162 1.94076 A5 1.91429 0.00113 0.00000 0.02001 0.01964 1.93393 A6 1.83638 -0.00016 0.00000 0.01961 0.01904 1.85542 A7 2.08941 -0.00031 0.00000 -0.00895 -0.01062 2.07879 A8 2.13063 -0.00035 0.00000 0.00219 0.00052 2.13115 A9 2.05966 0.00061 0.00000 -0.00160 -0.00330 2.05636 A10 2.08517 0.00017 0.00000 -0.00733 -0.00914 2.07603 A11 2.12905 -0.00017 0.00000 0.00317 0.00137 2.13042 A12 2.06670 -0.00005 0.00000 -0.00285 -0.00468 2.06202 D1 0.85869 0.00041 0.00000 0.09782 0.09803 0.95672 D2 -2.19141 0.00106 0.00000 0.20727 0.20728 -1.98413 D3 2.99616 -0.00015 0.00000 0.07464 0.07461 3.07077 D4 -0.05394 0.00049 0.00000 0.18408 0.18386 0.12993 D5 -1.27036 0.00049 0.00000 0.11693 0.11704 -1.15332 D6 1.96273 0.00113 0.00000 0.22638 0.22630 2.18902 D7 0.87421 0.00028 0.00000 0.09380 0.09401 0.96822 D8 -2.19406 0.00105 0.00000 0.20764 0.20766 -1.98640 D9 -1.25436 0.00043 0.00000 0.11320 0.11330 -1.14106 D10 1.96055 0.00121 0.00000 0.22704 0.22696 2.18751 D11 3.01175 -0.00023 0.00000 0.07085 0.07081 3.08256 D12 -0.05652 0.00054 0.00000 0.18469 0.18446 0.12794 Item Value Threshold Converged? Maximum Force 0.002564 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.354622 0.001800 NO RMS Displacement 0.115427 0.001200 NO Predicted change in Energy=-2.253987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:40:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077572 -0.120004 0.000797 2 6 0 1.407655 0.015107 0.123952 3 6 0 -0.627190 1.267912 -0.098508 4 1 0 -0.344385 -0.720523 -0.889180 5 1 0 -0.504564 -0.650275 0.872738 6 1 0 1.820407 0.639666 0.920050 7 1 0 2.089502 -0.334155 -0.655923 8 1 0 -0.251974 1.930436 -0.881990 9 1 0 -1.259618 1.698881 0.682096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496436 0.000000 3 C 1.496079 2.399917 0.000000 4 H 1.106287 2.153423 2.158474 0.000000 5 H 1.106251 2.158702 2.153555 1.770578 0.000000 6 H 2.241528 1.092799 2.724497 3.132052 2.659262 7 H 2.274501 1.093208 3.202772 2.475378 3.027526 8 H 2.239204 2.726678 1.092506 2.652579 3.130966 9 H 2.273708 3.203275 1.093180 3.026562 2.474872 6 7 8 9 6 H 0.000000 7 H 1.872012 0.000000 8 H 3.034501 3.265271 0.000000 9 H 3.265748 4.140065 1.874921 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 31.0189448 10.2273184 8.8290132 Leave Link 202 at Tue Mar 17 18:40:13 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 69.5960264947 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 Tue Mar 17 18:40:14 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= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 18:40:16 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:40:18 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= 0.8927 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= -117.850023046611 Leave Link 401 at Tue Mar 17 18:40:20 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74307 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950462. IEnd= 111908 IEndB= 111908 NGot= 157286400 MDV= 149071469 LenX= 149071469 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= -117.797155669125 DIIS: error= 5.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.797155669125 IErMin= 1 ErrMin= 5.98D-03 ErrMax= 5.98D-03 EMaxC= 1.00D-01 BMatC= 1.43D-02 BMatP= 1.43D-02 IDIUse=3 WtCom= 9.40D-01 WtEn= 5.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.283 Goal= None Shift= 0.000 Gap= 0.282 Goal= None Shift= 0.000 GapD= 0.282 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.85D-03 MaxDP=3.64D-02 OVMax= 5.71D-02 Cycle 2 Pass 0 IDiag 1: E= -117.806638740114 Delta-E= -0.009483070990 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.806638740114 IErMin= 2 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 4.93D-04 BMatP= 1.43D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: -0.115D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.114D+00 0.111D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=4.86D-04 MaxDP=6.70D-03 DE=-9.48D-03 OVMax= 1.91D-02 Cycle 3 Pass 0 IDiag 1: E= -117.807204999365 Delta-E= -0.000566259251 Rises=F Damp=F DIIS: error= 4.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.807204999365 IErMin= 3 ErrMin= 4.40D-04 ErrMax= 4.40D-04 EMaxC= 1.00D-01 BMatC= 8.91D-05 BMatP= 4.93D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.40D-03 Coeff-Com: -0.391D-01 0.235D+00 0.805D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.389D-01 0.234D+00 0.805D+00 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=2.19D-03 DE=-5.66D-04 OVMax= 6.05D-03 Cycle 4 Pass 0 IDiag 1: E= -117.807254470270 Delta-E= -0.000049470904 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.807254470270 IErMin= 4 ErrMin= 2.85D-04 ErrMax= 2.85D-04 EMaxC= 1.00D-01 BMatC= 3.40D-05 BMatP= 8.91D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: 0.117D-01-0.197D+00 0.336D+00 0.849D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.117D-01-0.196D+00 0.335D+00 0.849D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=8.66D-05 MaxDP=1.27D-03 DE=-4.95D-05 OVMax= 3.98D-03 Cycle 5 Pass 0 IDiag 1: E= -117.807272101399 Delta-E= -0.000017631129 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.807272101399 IErMin= 5 ErrMin= 4.96D-05 ErrMax= 4.96D-05 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 3.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-02-0.672D-01 0.523D-01 0.239D+00 0.771D+00 Coeff: 0.527D-02-0.672D-01 0.523D-01 0.239D+00 0.771D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=2.85D-04 DE=-1.76D-05 OVMax= 9.48D-04 Cycle 6 Pass 0 IDiag 1: E= -117.807272931205 Delta-E= -0.000000829806 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.807272931205 IErMin= 6 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-03 0.167D-01-0.340D-01-0.797D-01 0.159D+00 0.938D+00 Coeff: -0.724D-03 0.167D-01-0.340D-01-0.797D-01 0.159D+00 0.938D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=8.77D-06 MaxDP=1.33D-04 DE=-8.30D-07 OVMax= 5.39D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.807269035764 Delta-E= 0.000003895441 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.807269035764 IErMin= 1 ErrMin= 1.29D-05 ErrMax= 1.29D-05 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 7.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=8.77D-06 MaxDP=1.33D-04 DE= 3.90D-06 OVMax= 1.45D-04 Cycle 8 Pass 1 IDiag 1: E= -117.807269050552 Delta-E= -0.000000014788 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.807269050552 IErMin= 1 ErrMin= 1.29D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 7.39D-08 BMatP= 7.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D+00 0.507D+00 Coeff: 0.493D+00 0.507D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=3.50D-05 DE=-1.48D-08 OVMax= 6.46D-05 Cycle 9 Pass 1 IDiag 1: E= -117.807269069929 Delta-E= -0.000000019377 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.807269069929 IErMin= 3 ErrMin= 2.19D-06 ErrMax= 2.19D-06 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 7.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.771D-01 0.503D-01 0.103D+01 Coeff: -0.771D-01 0.503D-01 0.103D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=8.86D-07 MaxDP=2.15D-05 DE=-1.94D-08 OVMax= 6.03D-05 Cycle 10 Pass 1 IDiag 1: E= -117.807269071655 Delta-E= -0.000000001726 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.807269071655 IErMin= 4 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 7.48D-10 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.790D-01-0.207D-01 0.468D+00 0.631D+00 Coeff: -0.790D-01-0.207D-01 0.468D+00 0.631D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=6.17D-06 DE=-1.73D-09 OVMax= 2.49D-05 Cycle 11 Pass 1 IDiag 1: E= -117.807269072020 Delta-E= -0.000000000365 Rises=F Damp=F DIIS: error= 6.90D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.807269072020 IErMin= 5 ErrMin= 6.90D-07 ErrMax= 6.90D-07 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 7.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-02-0.257D-01-0.167D+00 0.255D+00 0.945D+00 Coeff: -0.783D-02-0.257D-01-0.167D+00 0.255D+00 0.945D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=6.02D-06 DE=-3.65D-10 OVMax= 1.86D-05 Cycle 12 Pass 1 IDiag 1: E= -117.807269072129 Delta-E= -0.000000000108 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.807269072129 IErMin= 6 ErrMin= 1.98D-07 ErrMax= 1.98D-07 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 1.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-02-0.925D-02-0.134D+00 0.504D-01 0.459D+00 0.628D+00 Coeff: 0.564D-02-0.925D-02-0.134D+00 0.504D-01 0.459D+00 0.628D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=5.75D-08 MaxDP=1.60D-06 DE=-1.08D-10 OVMax= 3.82D-06 Cycle 13 Pass 1 IDiag 1: E= -117.807269072137 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 6.17D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.807269072137 IErMin= 7 ErrMin= 6.17D-08 ErrMax= 6.17D-08 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 2.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-02-0.249D-02-0.473D-01 0.503D-02 0.137D+00 0.264D+00 Coeff-Com: 0.641D+00 Coeff: 0.282D-02-0.249D-02-0.473D-01 0.503D-02 0.137D+00 0.264D+00 Coeff: 0.641D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.61D-07 DE=-8.64D-12 OVMax= 5.87D-07 Cycle 14 Pass 1 IDiag 1: E= -117.807269072138 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.48D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.807269072138 IErMin= 8 ErrMin= 9.48D-09 ErrMax= 9.48D-09 EMaxC= 1.00D-01 BMatC= 4.40D-14 BMatP= 1.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-03 0.940D-03 0.117D-01-0.643D-02-0.414D-01-0.501D-01 Coeff-Com: 0.629D-01 0.102D+01 Coeff: -0.351D-03 0.940D-03 0.117D-01-0.643D-02-0.414D-01-0.501D-01 Coeff: 0.629D-01 0.102D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=4.76D-09 MaxDP=7.02D-08 DE=-5.40D-13 OVMax= 2.23D-07 SCF Done: E(UB+HF-LYP) = -117.807269072 A.U. after 14 cycles Convg = 0.4760D-08 -V/T = 2.0087 S**2 = 0.7959 KE= 1.167943544457D+02 PE=-4.112990984433D+02 EE= 1.071014484308D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7959, after 0.0283 Leave Link 502 at Tue Mar 17 18:40:41 2009, MaxMem= 157286400 cpu: 18.9 (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 Tue Mar 17 18:40:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 18:40:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 18:40:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 18:41:50 2009, MaxMem= 157286400 cpu: 61.4 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 12 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.39D-15 Conv= 1.00D-12. Inverted reduced A of dimension 176 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 35.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:42:47 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 Tue Mar 17 18:42:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 18:42:51 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 Tue Mar 17 18:43:44 2009, MaxMem= 157286400 cpu: 51.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.66757708D-02-3.99532248D-02-2.54670485D-03 Polarizability= 4.27371636D+01-7.79152775D+00 3.47889053D+01 -8.29190323D-01 5.22781066D-01 2.92663936D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001642853 -0.002751151 0.000099930 2 6 -0.001529874 0.001236243 0.002710217 3 6 0.001786037 -0.001327721 -0.002866150 4 1 0.000914952 -0.000274820 0.000045334 5 1 -0.000654224 0.000670504 -0.000004097 6 1 -0.000030277 -0.001036351 0.001067781 7 1 -0.000613164 0.002663401 -0.001962464 8 1 -0.000973210 -0.000050336 -0.000920331 9 1 0.002742612 0.000870231 0.001829781 ------------------------------------------------------------------- Cartesian Forces: Max 0.002866150 RMS 0.001532510 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.431591D+00 2 0.428173D-01 0.475826D+00 3 -0.208822D-01 0.118704D-01 0.547128D+00 4 -0.231990D+00 -0.370794D-01 -0.205539D-01 0.523293D+00 5 -0.244158D-01 -0.358005D-01 -0.197478D-01 0.457081D-01 0.212386D+00 6 0.186893D-02 -0.156083D-01 -0.726880D-01 -0.422736D-01 0.246681D+00 7 -0.512154D-01 0.673875D-01 0.100950D-01 -0.166847D-01 0.916507D-02 8 0.538552D-01 -0.217727D+00 0.247160D-01 0.138423D-01 -0.516215D-02 9 0.162231D-01 0.326639D-02 -0.718095D-01 -0.603141D-02 0.363601D-02 10 -0.525598D-01 -0.273181D-01 -0.447605D-01 -0.111948D-01 -0.185503D-01 11 -0.357421D-01 -0.114135D+00 -0.111291D+00 -0.204893D-02 0.353999D-03 12 -0.505961D-01 -0.104268D+00 -0.210382D+00 0.192247D-02 -0.173201D-02 13 -0.781154D-01 -0.507147D-01 0.796491D-01 -0.185117D-01 -0.833259D-02 14 -0.420067D-01 -0.950404D-01 0.923340D-01 -0.230452D-02 0.631955D-03 15 0.708847D-01 0.942713D-01 -0.203954D+00 0.259738D-02 -0.163093D-02 16 -0.677271D-02 -0.141889D-01 -0.210685D-01 -0.904657D-01 -0.615146D-01 17 0.341023D-02 -0.634811D-02 -0.372856D-02 -0.701164D-01 -0.117465D+00 18 0.865034D-03 0.333437D-02 0.314049D-02 -0.730178D-01 -0.140019D+00 19 -0.102580D-01 0.455777D-02 0.193327D-01 -0.160853D+00 0.567734D-01 20 0.306670D-02 0.809606D-02 0.507183D-02 0.531171D-01 -0.547568D-01 21 -0.117649D-01 -0.134436D-02 0.268113D-02 0.132992D+00 -0.865945D-01 22 -0.202940D-02 0.595949D-02 -0.622165D-02 0.240336D-02 0.379114D-02 23 -0.118600D-01 -0.116193D-01 0.202873D-01 -0.239301D-02 0.280241D-02 24 -0.278312D-02 -0.254029D-02 0.335985D-02 0.110381D-02 0.205356D-02 25 0.135016D-02 0.857916D-02 0.441012D-02 0.400364D-02 -0.262429D-02 26 0.108753D-01 -0.325178D-02 -0.195121D-01 0.127482D-02 -0.298962D-02 27 -0.381539D-02 0.110179D-01 0.252370D-02 0.326108D-02 -0.264627D-02 6 7 8 9 10 6 0.464561D+00 7 -0.586863D-02 0.244939D+00 8 0.384972D-02 -0.937984D-01 0.497842D+00 9 -0.562959D-03 -0.244207D+00 -0.753888D-01 0.458153D+00 10 -0.294867D-01 0.749458D-03 0.745356D-02 0.115146D-01 0.651611D-01 11 -0.765757D-03 0.174892D-02 -0.183318D-01 -0.214683D-01 0.320898D-01 12 -0.375135D-02 0.258135D-02 -0.198720D-02 0.416561D-02 0.533862D-01 13 0.238256D-01 0.641512D-02 0.708914D-02 -0.123771D-01 0.275367D-02 14 -0.669264D-03 -0.100366D-01 -0.176261D-01 0.262191D-01 0.596680D-02 15 0.453228D-02 0.230248D-02 -0.114371D-02 -0.333116D-02 0.890447D-02 16 -0.756116D-01 0.211708D-02 -0.247966D-02 0.161719D-03 -0.575114D-02 17 -0.145592D+00 0.369322D-02 0.301530D-02 0.262792D-02 -0.148532D-02 18 -0.198936D+00 -0.127535D-02 -0.189092D-02 -0.407305D-03 0.553565D-03 19 0.129410D+00 -0.103504D-02 -0.125930D-02 0.327670D-03 0.188142D-02 20 -0.862463D-01 -0.527907D-02 0.211943D-02 -0.136283D-03 0.977687D-04 21 -0.193763D+00 0.372689D-02 -0.175081D-02 0.102903D-02 0.691820D-03 22 -0.212236D-02 -0.600983D-01 -0.564570D-01 0.958228D-01 0.475206D-03 23 -0.135110D-02 -0.479295D-01 -0.153148D+00 0.133876D+00 -0.374536D-03 24 -0.399571D-03 0.924270D-01 0.129359D+00 -0.193951D+00 -0.340198D-03 25 0.258851D-03 -0.125188D+00 0.717542D-01 0.138565D+00 -0.151510D-02 26 -0.298011D-03 0.750489D-01 -0.909816D-01 -0.726317D-01 0.212040D-02 27 0.100745D-02 0.140218D+00 -0.757629D-01 -0.193286D+00 -0.463224D-03 11 12 13 14 15 11 0.126664D+00 12 0.120719D+00 0.226436D+00 13 0.414573D-02 -0.599872D-02 0.905169D-01 14 0.793418D-02 -0.125085D-01 0.470514D-01 0.108485D+00 15 0.117150D-01 -0.197965D-01 -0.842595D-01 -0.104330D+00 0.219253D+00 16 -0.252180D-03 -0.342622D-03 0.698534D-03 -0.249218D-03 0.394463D-03 17 0.484668D-03 0.260919D-03 0.203413D-03 0.395079D-03 -0.128089D-03 18 0.120999D-03 0.143908D-02 -0.902127D-03 -0.103660D-03 0.381423D-03 19 0.246508D-03 0.271123D-04 -0.419577D-02 0.763472D-03 -0.296553D-03 20 0.344753D-03 0.175301D-03 -0.165428D-02 -0.130689D-02 0.126076D-02 21 0.173768D-03 0.125115D-02 -0.241984D-03 0.421558D-03 0.247356D-03 22 0.820839D-04 0.309347D-03 -0.764648D-04 0.138377D-02 -0.360413D-03 23 0.637119D-03 -0.283823D-03 0.263649D-02 -0.518951D-02 0.989592D-04 24 0.854785D-03 0.424803D-03 0.177394D-03 -0.679651D-03 0.144021D-02 25 -0.269896D-03 -0.128907D-02 0.515126D-03 -0.568390D-03 -0.167029D-03 26 -0.395160D-02 -0.376497D-03 -0.424581D-03 0.171704D-02 -0.113324D-03 27 -0.586540D-04 0.213367D-03 0.127419D-03 -0.683555D-03 0.122810D-02 16 17 18 19 20 16 0.927023D-01 17 0.690394D-01 0.120915D+00 18 0.831330D-01 0.149155D+00 0.203841D+00 19 0.800752D-02 -0.480856D-02 -0.899804D-02 0.166281D+00 20 0.926527D-02 -0.125823D-02 -0.107026D-01 -0.574019D-01 0.471907D-01 21 0.135197D-01 -0.272069D-02 -0.899883D-02 -0.139740D+00 0.913762D-01 22 -0.111958D-03 -0.101298D-03 -0.177873D-04 0.356318D-04 0.398054D-03 23 0.216450D-03 -0.588524D-04 0.835075D-04 0.400353D-03 -0.138573D-03 24 -0.751843D-04 -0.172568D-04 -0.168822D-03 -0.156583D-03 0.292694D-03 25 -0.423909D-03 0.165308D-03 -0.340412D-03 0.136445D-03 -0.160958D-02 26 0.163498D-03 0.320102D-03 0.223066D-04 0.728290D-03 -0.290402D-03 27 -0.110925D-03 0.142706D-03 -0.290627D-03 0.938670D-04 -0.109152D-02 21 22 23 24 25 21 0.197130D+00 22 -0.159080D-03 0.607198D-01 23 0.409581D-04 0.547328D-01 0.158892D+00 24 -0.280077D-03 -0.956776D-01 -0.142295D+00 0.198254D+00 25 0.975228D-03 -0.131787D-02 0.457098D-02 0.532452D-02 0.122439D+00 26 0.397948D-03 -0.978903D-02 0.782221D-02 0.129731D-01 -0.799975D-01 27 0.703004D-03 0.842674D-02 -0.104561D-01 -0.867974D-02 -0.147737D+00 26 27 26 0.916056D-01 27 0.795383D-01 0.196581D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.302483D+00 2 0.130318D-01 0.302977D+00 3 0.455565D-02 0.112562D-01 0.322209D+00 4 0.113335D-01 0.455963D-02 0.304157D-02 0.322133D+00 5 0.232092D-02 -0.820294D-03 -0.373481D-03 0.359349D-03 0.360650D+00 6 0.125207D-02 0.948458D-03 0.634498D-03 -0.146838D-03 -0.166535D-03 7 -0.847304D-03 0.239049D-02 0.364594D-03 -0.376842D-03 0.145642D-03 8 0.942506D-03 0.124484D-02 -0.153062D-03 0.628587D-03 0.165094D-03 9 -0.122108D-01 -0.124478D-01 -0.619451D-02 -0.615166D-02 -0.386333D-02 10 0.171290D-01 -0.576320D-02 0.350459D-02 -0.125251D-02 0.362569D-02 11 0.142721D-01 -0.492281D-02 -0.201107D-02 0.300669D-02 0.539472D-03 12 -0.502535D-02 0.143115D-01 0.303408D-02 -0.202423D-02 0.115253D-03 13 -0.576503D-02 0.172110D-01 -0.123541D-02 0.349149D-02 0.706899D-03 14 -0.783671D-02 -0.783597D-02 0.301672D-02 0.303983D-02 -0.987507D-03 15 0.977391D-02 -0.333424D-02 0.376190D-02 -0.106807D-02 0.384452D-02 16 0.974464D-02 0.104868D-02 -0.322884D-02 0.209720D-02 -0.101981D-01 17 -0.182914D-01 0.155258D-02 -0.612334D-03 -0.110302D-02 0.663800D-02 18 -0.333304D-02 0.982284D-02 -0.108459D-02 0.379212D-02 -0.817756D-04 19 0.108521D-02 0.971647D-02 0.211308D-02 -0.325648D-02 0.413379D-03 20 0.156701D-02 -0.184456D-01 -0.109731D-02 -0.612191D-03 -0.286362D-03 21 0.320989D-02 0.127470D-03 -0.319626D-02 0.354568D-02 0.795129D-03 22 -0.192205D-02 0.427549D-02 -0.268537D-02 0.411697D-02 -0.168258D-02 23 -0.610403D-03 0.643394D-02 -0.134370D-02 -0.347471D-02 0.622590D-03 24 -0.574234D-02 0.105820D-01 -0.832815D-03 -0.290342D-02 -0.185512D-02 25 0.965925D-02 -0.101535D-01 0.338380D-02 0.142295D-02 0.205651D-02 26 0.452731D-02 -0.600548D-02 0.389469D-02 0.199424D-02 -0.421203D-03 27 0.739627D-04 0.303703D-02 0.356080D-02 -0.320480D-02 0.123365D-02 28 0.420508D-02 -0.188152D-02 0.412139D-02 -0.268239D-02 0.981228D-03 29 -0.102008D-01 0.961175D-02 0.143298D-02 0.337301D-02 -0.818832D-03 30 -0.606966D-02 0.469321D-02 0.199357D-02 0.389541D-02 -0.107126D-02 31 0.647029D-02 -0.763613D-03 -0.346895D-02 -0.136902D-02 -0.113869D-03 32 0.106014D-01 -0.568216D-02 -0.290836D-02 -0.846612D-03 -0.366295D-03 6 7 8 9 10 6 0.358701D+00 7 0.161984D-03 0.361238D+00 8 0.860699D-04 -0.266315D-03 0.358780D+00 9 0.223482D-02 -0.392895D-02 0.221059D-02 0.462459D-01 10 -0.189640D-02 0.723890D-03 -0.163527D-02 -0.128463D-01 0.443525D-01 11 0.161708D-02 0.133926D-03 -0.650287D-03 -0.196479D-01 -0.915809D-02 12 -0.660147D-03 0.523875D-03 0.161723D-02 -0.196316D-01 -0.241772D-01 13 -0.164125D-02 0.367139D-02 -0.188418D-02 -0.127246D-01 0.117730D-01 14 0.277840D-03 -0.987837D-03 0.274649D-03 0.167851D-01 -0.943893D-02 15 -0.973170D-02 -0.845821D-04 0.636005D-04 -0.218238D-02 0.827966D-02 16 0.261249D-02 0.416927D-03 0.266991D-03 -0.480594D-04 -0.595664D-02 17 0.737629D-02 -0.283731D-03 -0.326500D-03 0.195244D-02 -0.226003D-02 18 0.632985D-04 0.376194D-02 -0.973369D-02 -0.237839D-02 0.332491D-02 19 0.269413D-03 -0.101604D-01 0.263934D-02 0.129165D-03 -0.375496D-02 20 -0.327358D-03 0.665203D-02 0.732982D-02 0.198891D-02 0.522654D-03 21 0.163764D-02 0.126391D-02 -0.127027D-02 0.805686D-02 0.152727D-02 22 -0.669715D-03 0.101220D-02 -0.125643D-02 0.947649D-02 0.136363D-02 23 0.113211D-02 -0.130303D-03 0.112874D-02 0.559656D-02 -0.102350D-01 24 -0.117525D-02 -0.382008D-03 0.114258D-02 0.701619D-02 -0.103986D-01 25 0.129131D-02 -0.813018D-03 0.105822D-04 0.580937D-02 0.586488D-03 26 -0.101604D-02 -0.106472D-02 0.244259D-04 0.722901D-02 0.422850D-03 27 -0.127069D-02 0.717586D-03 0.158110D-02 0.794451D-02 0.134820D-01 28 -0.126885D-02 -0.163251D-02 -0.637028D-03 0.937909D-02 0.128196D-01 29 0.156725D-04 0.200753D-02 0.124403D-02 0.584191D-02 -0.184805D-01 30 0.175211D-04 -0.342568D-03 -0.974100D-03 0.727649D-02 -0.191429D-01 31 0.114198D-02 0.551547D-03 0.108028D-02 0.556488D-02 0.113386D-02 32 0.114383D-02 -0.179855D-02 -0.113785D-02 0.699946D-02 0.471482D-03 11 12 13 14 15 11 0.472493D-01 12 0.168829D-01 0.471755D-01 13 -0.242912D-01 -0.920557D-02 0.443623D-01 14 -0.100598D-01 -0.100822D-01 -0.943697D-02 0.212140D-01 15 -0.442511D-02 -0.375125D-02 0.328557D-02 -0.113839D-02 0.776492D-01 16 0.618483D-02 0.322336D-02 -0.372333D-02 0.338543D-03 -0.417663D-01 17 -0.167395D-02 0.608780D-03 0.537499D-03 0.757878D-03 -0.348353D-01 18 -0.366841D-02 -0.440026D-02 0.835180D-02 -0.115862D-02 0.423023D-03 19 0.314175D-02 0.613659D-02 -0.599303D-02 0.354693D-03 -0.408737D-03 20 0.607427D-03 -0.165880D-02 -0.230279D-02 0.766177D-03 0.398929D-04 21 -0.711905D-02 -0.170835D-01 0.134705D-01 0.827260D-03 0.167102D-02 22 -0.739484D-02 -0.176035D-01 0.127980D-01 0.992982D-03 -0.946626D-03 23 -0.413806D-02 0.140530D-01 0.115152D-02 -0.642162D-02 0.536310D-03 24 -0.441385D-02 0.135330D-01 0.479003D-03 -0.625590D-02 -0.208133D-02 25 0.747685D-02 -0.327355D-02 -0.185064D-01 0.758672D-02 0.160852D-02 26 0.720106D-02 -0.379358D-02 -0.191789D-01 0.775245D-02 -0.100912D-02 27 -0.170465D-01 -0.706801D-02 0.156605D-02 0.812793D-03 0.381055D-02 28 -0.175957D-01 -0.734308D-02 0.140950D-02 0.973985D-03 0.346265D-02 29 -0.328554D-02 0.743200D-02 0.568881D-03 0.758735D-02 -0.273397D-02 30 -0.383473D-02 0.715693D-02 0.412333D-03 0.774854D-02 -0.308187D-02 31 0.140924D-01 -0.412204D-02 -0.102510D-01 -0.640160D-02 -0.103308D-02 32 0.135432D-01 -0.439711D-02 -0.104075D-01 -0.624041D-02 -0.138098D-02 16 17 18 19 20 16 0.761016D-01 17 -0.338182D-01 0.672740D-01 18 -0.396042D-03 0.281701D-04 0.776521D-01 19 0.827221D-03 -0.478820D-03 -0.420352D-01 0.760925D-01 20 -0.492708D-03 0.445730D-03 -0.347006D-01 -0.336208D-01 0.671255D-01 21 -0.832395D-03 -0.230966D-03 0.383367D-02 -0.357229D-02 -0.247171D-03 22 0.397429D-03 0.222101D-03 0.350332D-02 -0.315865D-02 -0.258168D-03 23 -0.387140D-03 0.419916D-03 -0.107661D-02 0.179797D-02 -0.721662D-03 24 0.842684D-03 0.872983D-03 -0.140697D-02 0.221161D-02 -0.732659D-03 25 0.149475D-03 -0.114641D-02 -0.272225D-02 0.183135D-02 0.954156D-03 26 0.137930D-02 -0.693340D-03 -0.305260D-02 0.224499D-02 0.943159D-03 27 -0.357662D-02 -0.220641D-03 0.154125D-02 -0.806147D-03 -0.175909D-03 28 -0.313298D-02 -0.238836D-03 -0.943882D-03 0.429708D-03 0.211591D-03 29 0.184741D-02 0.951372D-03 0.153752D-02 0.132851D-03 -0.110496D-02 30 0.229105D-02 0.933177D-03 -0.947608D-03 0.136871D-02 -0.717460D-03 31 0.176097D-02 -0.726187D-03 0.427695D-03 -0.372740D-03 0.472285D-03 32 0.220461D-02 -0.744382D-03 -0.205743D-02 0.863115D-03 0.859785D-03 21 22 23 24 25 21 0.138874D-01 22 0.103324D-01 0.122349D-01 23 -0.975441D-03 -0.437221D-02 0.136818D-01 24 -0.453049D-02 -0.246972D-02 0.102850D-01 0.123458D-01 25 -0.348927D-02 -0.695949D-02 -0.350802D-02 -0.697823D-02 0.110759D-01 26 -0.704432D-02 -0.505699D-02 -0.690479D-02 -0.491746D-02 0.760569D-02 27 -0.312166D-02 -0.320098D-02 0.103261D-02 0.953293D-03 -0.150193D-03 28 -0.321020D-02 -0.374050D-02 0.112116D-02 0.590854D-03 -0.633890D-03 29 -0.157296D-03 -0.630340D-03 0.183673D-02 0.136369D-02 -0.262878D-02 30 -0.245838D-03 -0.116987D-02 0.192527D-02 0.100125D-02 -0.311248D-02 31 0.104757D-02 0.113020D-02 0.161279D-03 0.243908D-03 0.186121D-02 32 0.959026D-03 0.590672D-03 0.249823D-03 -0.118531D-03 0.137751D-02 26 27 28 29 30 26 0.959301D-02 27 -0.229511D-03 0.138597D-01 28 -0.116419D-02 0.103529D-01 0.122384D-01 29 -0.310183D-02 -0.348727D-02 -0.693119D-02 0.110540D-01 30 -0.403651D-02 -0.699410D-02 -0.504565D-02 0.761012D-02 0.955857D-02 31 0.194384D-02 -0.100574D-02 -0.437520D-02 -0.350569D-02 -0.687514D-02 32 0.100916D-02 -0.451257D-02 -0.248966D-02 -0.694960D-02 -0.492669D-02 31 32 31 0.136773D-01 32 0.103079D-01 0.123308D-01 Leave Link 716 at Tue Mar 17 18:43:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006917098 RMS 0.001817965 Search for a local minimum. Step number 21 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.11D+00 RLast= 5.66D-01 DXMaxT set to 8.00D-01 Maximum step size ( 0.800) exceeded in linear search. -- Step size scaled by 0.707 Quintic linear search produced a step of 1.41434. Iteration 1 RMS(Cart)= 0.13043950 RMS(Int)= 0.04237000 Iteration 2 RMS(Cart)= 0.04316407 RMS(Int)= 0.00316146 Iteration 3 RMS(Cart)= 0.00140256 RMS(Int)= 0.00268335 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00268335 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00268335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82785 -0.00175 0.00140 0.00000 0.00140 2.82926 R2 2.82718 -0.00165 0.00107 0.00000 0.00107 2.82825 R3 2.09058 -0.00011 -0.00846 0.00000 -0.00846 2.08212 R4 2.09051 -0.00007 -0.00836 0.00000 -0.00836 2.08215 R5 2.06509 0.00017 -0.00008 0.00000 -0.00008 2.06501 R6 2.06586 0.00017 0.00218 0.00000 0.00218 2.06804 R7 2.06454 0.00029 0.00001 0.00000 0.00001 2.06455 R8 2.06581 0.00006 0.00211 0.00000 0.00211 2.06793 A1 1.86118 -0.00692 -0.10978 0.00000 -0.11048 1.75071 A2 1.93327 0.00245 0.02754 0.00000 0.02621 1.95948 A3 1.94067 0.00143 0.01663 0.00000 0.01589 1.95656 A4 1.94076 0.00141 0.01643 0.00000 0.01566 1.95642 A5 1.93393 0.00249 0.02777 0.00000 0.02646 1.96039 A6 1.85542 -0.00064 0.02693 0.00000 0.02496 1.88037 A7 2.07879 0.00024 -0.01502 0.00000 -0.02068 2.05811 A8 2.13115 -0.00098 0.00074 0.00000 -0.00490 2.12625 A9 2.05636 0.00054 -0.00466 0.00000 -0.01066 2.04570 A10 2.07603 0.00059 -0.01293 0.00000 -0.01903 2.05700 A11 2.13042 -0.00083 0.00193 0.00000 -0.00414 2.12628 A12 2.06202 0.00005 -0.00662 0.00000 -0.01308 2.04894 D1 0.95672 0.00108 0.13865 0.00000 0.13962 1.09633 D2 -1.98413 0.00217 0.29317 0.00000 0.29297 -1.69116 D3 3.07077 -0.00010 0.10552 0.00000 0.10569 -3.10672 D4 0.12993 0.00099 0.26005 0.00000 0.25905 0.38897 D5 -1.15332 0.00158 0.16554 0.00000 0.16616 -0.98716 D6 2.18902 0.00267 0.32006 0.00000 0.31951 2.50853 D7 0.96822 0.00096 0.13296 0.00000 0.13398 1.10220 D8 -1.98640 0.00217 0.29370 0.00000 0.29349 -1.69291 D9 -1.14106 0.00152 0.16025 0.00000 0.16089 -0.98016 D10 2.18751 0.00273 0.32099 0.00000 0.32040 2.50791 D11 3.08256 -0.00018 0.10015 0.00000 0.10035 -3.10028 D12 0.12794 0.00103 0.26090 0.00000 0.25985 0.38779 Item Value Threshold Converged? Maximum Force 0.006917 0.000450 NO RMS Force 0.001818 0.000300 NO Maximum Displacement 0.553471 0.001800 NO RMS Displacement 0.169198 0.001200 NO Predicted change in Energy=-7.920190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:43:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118718 -0.187306 -0.000201 2 6 0 1.355000 0.031689 0.147247 3 6 0 -0.588807 1.228237 -0.123514 4 1 0 -0.364828 -0.784943 -0.892527 5 1 0 -0.551707 -0.697299 0.875272 6 1 0 1.704980 0.586131 1.021449 7 1 0 2.037406 -0.041271 -0.705176 8 1 0 -0.245484 1.807025 -0.984163 9 1 0 -0.975581 1.784782 0.735645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497179 0.000000 3 C 1.496647 2.298571 0.000000 4 H 1.101811 2.169292 2.166666 0.000000 5 H 1.101828 2.167250 2.169479 1.779808 0.000000 6 H 2.228866 1.092758 2.642858 3.134845 2.600229 7 H 2.273144 1.094361 2.974387 2.521681 3.103496 8 H 2.227466 2.644515 1.092512 2.596332 3.134152 9 H 2.272623 2.975089 1.094299 3.102813 2.521883 6 7 8 9 6 H 0.000000 7 H 1.866916 0.000000 8 H 3.052437 2.950528 0.000000 9 H 2.950229 3.806379 1.868496 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 27.8183581 11.1580189 9.3770346 Leave Link 202 at Tue Mar 17 18:43:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.1975050241 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 Tue Mar 17 18:43:51 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= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 18:43:53 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:43:54 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= 0.7688 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= -117.865750116352 Leave Link 401 at Tue Mar 17 18:43:56 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. 74307 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950462. IEnd= 111908 IEndB= 111908 NGot= 157286400 MDV= 149071469 LenX= 149071469 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= -117.793786172476 DIIS: error= 7.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.793786172476 IErMin= 1 ErrMin= 7.56D-03 ErrMax= 7.56D-03 EMaxC= 1.00D-01 BMatC= 2.92D-02 BMatP= 2.92D-02 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.386 Goal= None Shift= 0.000 Gap= 0.386 Goal= None Shift= 0.000 GapD= 0.386 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.65D-03 MaxDP=5.51D-02 OVMax= 8.73D-02 Cycle 2 Pass 0 IDiag 1: E= -117.813708831050 Delta-E= -0.019922658574 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.813708831050 IErMin= 2 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 2.92D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: -0.112D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+00 0.111D+01 Gap= 0.168 Goal= None Shift= 0.000 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=7.57D-04 MaxDP=8.30D-03 DE=-1.99D-02 OVMax= 3.53D-02 Cycle 3 Pass 0 IDiag 1: E= -117.815040309433 Delta-E= -0.001331478383 Rises=F Damp=F DIIS: error= 7.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.815040309433 IErMin= 3 ErrMin= 7.02D-04 ErrMax= 7.02D-04 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 1.02D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.02D-03 Coeff-Com: -0.389D-01 0.246D+00 0.793D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.386D-01 0.244D+00 0.795D+00 Gap= 0.167 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.60D-04 MaxDP=5.16D-03 DE=-1.33D-03 OVMax= 1.39D-02 Cycle 4 Pass 0 IDiag 1: E= -117.815221760570 Delta-E= -0.000181451137 Rises=F Damp=F DIIS: error= 5.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.815221760570 IErMin= 4 ErrMin= 5.68D-04 ErrMax= 5.68D-04 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 2.18D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.68D-03 Coeff-Com: 0.145D-01-0.231D+00 0.352D+00 0.865D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.144D-01-0.230D+00 0.350D+00 0.865D+00 Gap= 0.164 Goal= None Shift= 0.000 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=2.92D-03 DE=-1.81D-04 OVMax= 1.30D-02 Cycle 5 Pass 0 IDiag 1: E= -117.815323518817 Delta-E= -0.000101758246 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.815323518817 IErMin= 5 ErrMin= 1.76D-04 ErrMax= 1.76D-04 EMaxC= 1.00D-01 BMatC= 9.89D-06 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: 0.585D-02-0.590D-01-0.344D-01 0.107D+00 0.980D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.584D-02-0.589D-01-0.343D-01 0.107D+00 0.980D+00 Gap= 0.163 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=2.42D-03 DE=-1.02D-04 OVMax= 7.03D-03 Cycle 6 Pass 0 IDiag 1: E= -117.815345708428 Delta-E= -0.000022189611 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.815345708428 IErMin= 6 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 9.89D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: -0.307D-02 0.592D-01-0.113D+00-0.265D+00 0.286D+00 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.306D-02 0.591D-01-0.113D+00-0.264D+00 0.285D+00 0.104D+01 Gap= 0.162 Goal= None Shift= 0.000 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=7.99D-05 MaxDP=1.83D-03 DE=-2.22D-05 OVMax= 5.76D-03 Cycle 7 Pass 0 IDiag 1: E= -117.815354154412 Delta-E= -0.000008445984 Rises=F Damp=F DIIS: error= 7.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.815354154412 IErMin= 7 ErrMin= 7.58D-05 ErrMax= 7.58D-05 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 3.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.476D-01-0.564D-01-0.186D+00-0.613D-01 0.602D+00 Coeff-Com: 0.658D+00 Coeff: -0.325D-02 0.476D-01-0.564D-01-0.186D+00-0.613D-01 0.602D+00 Coeff: 0.658D+00 Gap= 0.162 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=9.40D-04 DE=-8.45D-06 OVMax= 2.65D-03 Cycle 8 Pass 0 IDiag 1: E= -117.815355704440 Delta-E= -0.000001550028 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.815355704440 IErMin= 8 ErrMin= 4.48D-05 ErrMax= 4.48D-05 EMaxC= 1.00D-01 BMatC= 4.82D-07 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.176D-01-0.106D-01-0.648D-01-0.114D+00 0.152D+00 Coeff-Com: 0.430D+00 0.591D+00 Coeff: -0.150D-02 0.176D-01-0.106D-01-0.648D-01-0.114D+00 0.152D+00 Coeff: 0.430D+00 0.591D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=3.62D-04 DE=-1.55D-06 OVMax= 1.16D-03 Cycle 9 Pass 0 IDiag 1: E= -117.815356018994 Delta-E= -0.000000314554 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.815356018994 IErMin= 9 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 5.80D-08 BMatP= 4.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04-0.213D-02 0.793D-02 0.913D-02-0.464D-01-0.625D-01 Coeff-Com: 0.674D-01 0.315D+00 0.712D+00 Coeff: -0.106D-04-0.213D-02 0.793D-02 0.913D-02-0.464D-01-0.625D-01 Coeff: 0.674D-01 0.315D+00 0.712D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=1.66D-04 DE=-3.15D-07 OVMax= 4.07D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -117.815354065307 Delta-E= 0.000001953687 Rises=F Damp=F DIIS: error= 6.84D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.815354065307 IErMin= 1 ErrMin= 6.84D-06 ErrMax= 6.84D-06 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.41D-06 MaxDP=1.66D-04 DE= 1.95D-06 OVMax= 4.02D-05 Cycle 11 Pass 1 IDiag 1: E= -117.815354072431 Delta-E= -0.000000007124 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.815354072431 IErMin= 2 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.924D-01 0.908D+00 Coeff: 0.924D-01 0.908D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=1.40D-05 DE=-7.12D-09 OVMax= 2.66D-05 Cycle 12 Pass 1 IDiag 1: E= -117.815354072309 Delta-E= 0.000000000123 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.815354072431 IErMin= 2 ErrMin= 1.69D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.535D+00 0.476D+00 Coeff: -0.109D-01 0.535D+00 0.476D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.89D-07 MaxDP=1.17D-05 DE= 1.23D-10 OVMax= 2.33D-05 Cycle 13 Pass 1 IDiag 1: E= -117.815354072872 Delta-E= -0.000000000564 Rises=F Damp=F DIIS: error= 8.50D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.815354072872 IErMin= 4 ErrMin= 8.50D-07 ErrMax= 8.50D-07 EMaxC= 1.00D-01 BMatC= 2.76D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.252D+00 0.310D+00 0.455D+00 Coeff: -0.174D-01 0.252D+00 0.310D+00 0.455D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=3.45D-06 DE=-5.64D-10 OVMax= 7.66D-06 Cycle 14 Pass 1 IDiag 1: E= -117.815354072959 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.815354072959 IErMin= 5 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 6.18D-12 BMatP= 2.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-02 0.501D-01 0.797D-01 0.160D+00 0.716D+00 Coeff: -0.600D-02 0.501D-01 0.797D-01 0.160D+00 0.716D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=5.66D-07 DE=-8.65D-11 OVMax= 2.01D-06 Cycle 15 Pass 1 IDiag 1: E= -117.815354072963 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.60D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.815354072963 IErMin= 6 ErrMin= 5.60D-08 ErrMax= 5.60D-08 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 6.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-02-0.449D-01-0.517D-01-0.757D-01 0.918D-01 0.108D+01 Coeff: 0.267D-02-0.449D-01-0.517D-01-0.757D-01 0.918D-01 0.108D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.41D-08 MaxDP=7.23D-07 DE=-4.12D-12 OVMax= 2.22D-06 Cycle 16 Pass 1 IDiag 1: E= -117.815354072965 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.815354072965 IErMin= 7 ErrMin= 2.93D-08 ErrMax= 2.93D-08 EMaxC= 1.00D-01 BMatC= 2.42D-13 BMatP= 1.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-03-0.287D-02-0.660D-02-0.179D-01-0.159D+00-0.568D-01 Coeff-Com: 0.124D+01 Coeff: 0.509D-03-0.287D-02-0.660D-02-0.179D-01-0.159D+00-0.568D-01 Coeff: 0.124D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=5.42D-07 DE=-1.93D-12 OVMax= 1.55D-06 Cycle 17 Pass 1 IDiag 1: E= -117.815354072966 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.815354072966 IErMin= 8 ErrMin= 1.71D-08 ErrMax= 1.71D-08 EMaxC= 1.00D-01 BMatC= 9.22D-14 BMatP= 2.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-03 0.990D-02 0.100D-01 0.105D-01-0.105D+00-0.280D+00 Coeff-Com: 0.524D+00 0.831D+00 Coeff: -0.413D-03 0.990D-02 0.100D-01 0.105D-01-0.105D+00-0.280D+00 Coeff: 0.524D+00 0.831D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=2.41D-07 DE=-1.11D-12 OVMax= 7.52D-07 Cycle 18 Pass 1 IDiag 1: E= -117.815354072966 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.40D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -117.815354072966 IErMin= 9 ErrMin= 6.40D-09 ErrMax= 6.40D-09 EMaxC= 1.00D-01 BMatC= 1.57D-14 BMatP= 9.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-03 0.524D-02 0.677D-02 0.111D-01 0.668D-02-0.774D-01 Coeff-Com: -0.195D+00 0.272D+00 0.971D+00 Coeff: -0.378D-03 0.524D-02 0.677D-02 0.111D-01 0.668D-02-0.774D-01 Coeff: -0.195D+00 0.272D+00 0.971D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.79D-09 MaxDP=1.34D-07 DE= 8.53D-14 OVMax= 3.81D-07 SCF Done: E(UB+HF-LYP) = -117.815354073 A.U. after 18 cycles Convg = 0.5787D-08 -V/T = 2.0091 S**2 = 0.5081 KE= 1.167524708847D+02 PE=-4.124276961482D+02 EE= 1.076623661664D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.5081, after 0.0091 Leave Link 502 at Tue Mar 17 18:44:21 2009, MaxMem= 157286400 cpu: 22.6 (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 Tue Mar 17 18:44:23 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 Tue Mar 17 18:44:25 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 Tue Mar 17 18:44:27 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 Tue Mar 17 18:45:26 2009, MaxMem= 157286400 cpu: 57.5 (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. 26 vectors were produced by pass 5. 9 vectors were produced by pass 6. 2 vectors were produced by pass 7. 1 vectors were produced by pass 8. 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 38.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:46:28 2009, MaxMem= 157286400 cpu: 60.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 18:46:31 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 18:46:33 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 Tue Mar 17 18:47:28 2009, MaxMem= 157286400 cpu: 52.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.11144097D-02 2.14594266D-02-7.15190813D-04 Polarizability= 4.66489023D+01-1.01083230D+01 3.63945627D+01 7.77859251D-01-4.85622312D-01 3.09965074D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005260965 -0.008692785 -0.000054124 2 6 -0.011583046 0.012569189 0.002705494 3 6 0.016374405 -0.004820895 -0.002643732 4 1 0.001186069 -0.001072892 -0.000120715 5 1 -0.001466746 0.000580136 0.000124046 6 1 0.001558107 -0.002675655 0.001928437 7 1 -0.002213673 0.003816245 -0.001870394 8 1 -0.003038214 0.000456795 -0.001895075 9 1 0.004444062 -0.000160137 0.001826063 ------------------------------------------------------------------- Cartesian Forces: Max 0.016374405 RMS 0.005369848 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.409033D+00 2 0.796474D-01 0.490675D+00 3 -0.292724D-01 0.170654D-01 0.588083D+00 4 -0.229059D+00 -0.714470D-01 -0.168966D-01 0.479048D+00 5 -0.397896D-01 -0.202123D-01 -0.184768D-01 0.126962D+00 0.136141D+00 6 -0.188987D-03 -0.154264D-01 -0.808673D-01 -0.612939D-01 0.174591D+00 7 -0.183054D-01 0.672994D-01 0.110194D-01 0.391915D-02 -0.277641D-01 8 0.351149D-01 -0.232465D+00 0.205805D-01 0.146555D-01 -0.285895D-02 9 0.153608D-01 0.483491D-02 -0.800089D-01 -0.694126D-02 0.281417D-02 10 -0.530097D-01 -0.278847D-01 -0.429495D-01 -0.968079D-02 -0.170504D-01 11 -0.327296D-01 -0.118702D+00 -0.113417D+00 -0.306469D-02 0.144780D-02 12 -0.466053D-01 -0.111002D+00 -0.222697D+00 0.193085D-02 -0.192279D-02 13 -0.828051D-01 -0.497965D-01 0.823792D-01 -0.183481D-01 -0.828511D-02 14 -0.447955D-01 -0.952295D-01 0.919037D-01 -0.188954D-02 0.725953D-03 15 0.786239D-01 0.940182D-01 -0.216388D+00 -0.242872D-03 -0.109311D-02 16 -0.725150D-02 -0.118080D-01 -0.224887D-01 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0.103119D-03 -0.264108D-03 21 22 23 24 25 21 0.234783D+00 22 0.658001D-04 0.485199D-01 23 0.395050D-04 0.426077D-01 0.133985D+00 24 0.174546D-04 -0.907163D-01 -0.133735D+00 0.239711D+00 25 0.264922D-03 0.314268D-03 0.316674D-02 0.623507D-02 0.529287D-01 26 0.311583D-04 -0.611964D-02 0.844574D-02 0.128917D-01 -0.622313D-01 27 0.139471D-03 0.438382D-02 -0.138021D-01 -0.115706D-01 -0.982158D-01 26 27 26 0.124331D+00 27 0.119753D+00 0.237370D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.290344D+00 2 0.553343D-02 0.291033D+00 3 0.472173D-02 0.855330D-02 0.332035D+00 4 0.859038D-02 0.473473D-02 0.257309D-02 0.331938D+00 5 0.261996D-02 -0.101879D-02 -0.518419D-03 0.404623D-03 0.361477D+00 6 0.134417D-02 0.449071D-03 0.517069D-03 -0.326000D-03 -0.211230D-03 7 -0.103435D-02 0.269987D-02 0.410762D-03 -0.517903D-03 0.491364D-04 8 0.495468D-03 0.127998D-02 -0.327491D-03 0.507122D-03 0.273208D-03 9 -0.472550D-01 -0.475623D-01 -0.576992D-02 -0.575893D-02 -0.425626D-02 10 0.263681D-01 0.606795D-02 0.297066D-02 -0.174556D-02 0.368710D-02 11 0.233238D-01 0.520791D-02 -0.207347D-02 0.308512D-02 0.418138D-03 12 0.506759D-02 0.234061D-01 0.311509D-02 -0.208324D-02 0.469610D-03 13 0.603981D-02 0.264227D-01 -0.173336D-02 0.300249D-02 0.714750D-03 14 -0.130398D-01 -0.130624D-01 0.301098D-02 0.301539D-02 -0.100511D-02 15 0.141260D-01 -0.150636D-02 0.330814D-02 -0.139547D-02 0.437428D-02 16 0.960968D-02 -0.265137D-02 -0.272914D-02 0.233534D-02 -0.960437D-02 17 -0.193201D-01 0.220729D-02 -0.706375D-03 -0.995449D-03 0.614807D-02 18 -0.146020D-02 0.141909D-01 -0.140099D-02 0.330244D-02 -0.155917D-03 19 -0.263174D-02 0.950525D-02 0.234723D-02 -0.272011D-02 0.473263D-03 20 0.219856D-02 -0.194229D-01 -0.100027D-02 -0.709502D-03 -0.232898D-03 21 0.765957D-02 -0.194360D-03 -0.325390D-02 0.324692D-02 0.171942D-02 22 -0.269069D-02 0.562386D-02 -0.275136D-02 0.365598D-02 -0.258147D-02 23 -0.187489D-02 0.259998D-02 -0.161707D-02 -0.323045D-02 0.144944D-02 24 -0.122252D-01 0.841821D-02 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0.138820D-01 0.189443D-02 0.359712D-02 22 -0.739914D-02 -0.205081D-01 0.147253D-01 0.127419D-02 -0.182774D-02 23 -0.181672D-02 0.161933D-01 0.364029D-02 -0.685558D-02 0.249017D-02 24 -0.765813D-03 0.169414D-01 0.448360D-02 -0.747583D-02 -0.293469D-02 25 0.391106D-02 -0.676049D-02 -0.231222D-01 0.931945D-02 0.180795D-02 26 0.496197D-02 -0.601240D-02 -0.222789D-01 0.869920D-02 -0.361691D-02 27 -0.211971D-01 -0.839290D-02 -0.458045D-04 0.186681D-02 0.405709D-02 28 -0.204822D-01 -0.732964D-02 0.151551D-02 0.124470D-02 0.364539D-02 29 -0.677621D-02 0.388780D-02 -0.483421D-02 0.931687D-02 -0.354337D-02 30 -0.606134D-02 0.495106D-02 -0.327289D-02 0.869476D-02 -0.395507D-02 31 0.162273D-01 -0.182910D-02 -0.764119D-02 -0.682904D-02 -0.621736D-03 32 0.169421D-01 -0.765843D-03 -0.607987D-02 -0.745115D-02 -0.103343D-02 16 17 18 19 20 16 0.772073D-01 17 -0.348201D-01 0.672830D-01 18 0.321150D-03 -0.261534D-03 0.807852D-01 19 -0.236681D-03 -0.269450D-03 -0.403525D-01 0.771789D-01 20 -0.218872D-03 0.507410D-03 -0.369213D-01 -0.347445D-01 0.671692D-01 21 -0.120028D-02 -0.851615D-03 0.408998D-02 -0.416700D-02 0.221571D-04 22 -0.210209D-03 0.764913D-03 0.375041D-02 -0.373307D-02 -0.263040D-04 23 -0.914097D-03 0.696310D-04 -0.701556D-03 0.160576D-02 -0.755535D-03 24 0.759754D-04 0.168616D-02 -0.104113D-02 0.203969D-02 -0.803996D-03 25 0.150826D-02 -0.188529D-02 -0.354513D-02 0.251838D-02 0.977760D-03 26 0.249834D-02 -0.268760D-03 -0.388470D-02 0.295231D-02 0.929299D-03 27 -0.420124D-02 0.739406D-04 0.338262D-02 -0.115499D-02 -0.750179D-03 28 -0.372131D-02 0.513368D-04 -0.185149D-02 -0.199533D-03 0.801595D-03 29 0.252578D-02 0.965287D-03 0.171116D-02 0.152453D-02 -0.185389D-02 30 0.300570D-02 0.942684D-03 -0.352296D-02 0.247998D-02 -0.302117D-03 31 0.155893D-02 -0.780887D-03 0.232615D-02 -0.862253D-03 0.127037D-03 32 0.203885D-02 -0.803491D-03 -0.290797D-02 0.932008D-04 0.167881D-02 21 22 23 24 25 21 0.172939D-01 22 0.124578D-01 0.164104D-01 23 0.544702D-03 -0.478834D-02 0.144893D-01 24 -0.429138D-02 -0.835782D-03 0.915626D-02 0.126119D-01 25 -0.321957D-02 -0.744386D-02 -0.132132D-02 -0.554561D-02 0.101549D-01 26 -0.805565D-02 -0.349131D-02 -0.665436D-02 -0.209001D-02 0.593066D-02 27 -0.306824D-02 -0.292435D-02 0.121053D-02 0.135442D-02 -0.170322D-02 28 -0.295901D-02 -0.295005D-02 0.889784D-03 0.898748D-03 -0.168605D-02 29 -0.169889D-02 -0.167552D-02 0.463208D-02 0.465545D-02 -0.495866D-02 30 -0.158967D-02 -0.170122D-02 0.431133D-02 0.419978D-02 -0.494149D-02 31 0.125146D-02 0.923565D-03 -0.903138D-03 -0.123103D-02 0.465065D-02 32 0.136068D-02 0.897865D-03 -0.122388D-02 -0.168670D-02 0.466782D-02 26 27 28 29 30 26 0.104950D-01 27 -0.155933D-02 0.172061D-01 28 -0.167709D-02 0.124660D-01 0.164240D-01 29 -0.493529D-02 -0.325446D-02 -0.742795D-02 0.101158D-01 30 -0.505305D-02 -0.799456D-02 -0.346999D-02 0.594234D-02 0.104669D-01 31 0.432276D-02 0.472674D-03 -0.480192D-02 -0.134494D-02 -0.661954D-02 32 0.420500D-02 -0.426742D-02 -0.843952D-03 -0.551843D-02 -0.209496D-02 31 32 31 0.144453D-01 32 0.917070D-02 0.125942D-01 Leave Link 716 at Tue Mar 17 18:47:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029674854 RMS 0.007023611 Search for a local minimum. Step number 22 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Maximum step size ( 0.800) exceeded in linear search. -- Step size scaled by 0.537 Quintic linear search produced a step of 1.00039. Iteration 1 RMS(Cart)= 0.13415266 RMS(Int)= 0.04213771 Iteration 2 RMS(Cart)= 0.04590923 RMS(Int)= 0.00367816 Iteration 3 RMS(Cart)= 0.00142462 RMS(Int)= 0.00322515 Iteration 4 RMS(Cart)= 0.00000243 RMS(Int)= 0.00322515 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00322515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82926 -0.00977 0.00140 0.00000 0.00140 2.83066 R2 2.82825 -0.00964 0.00107 0.00000 0.00107 2.82933 R3 2.08212 0.00042 -0.00846 0.00000 -0.00846 2.07366 R4 2.08215 0.00041 -0.00836 0.00000 -0.00836 2.07379 R5 2.06501 0.00068 -0.00008 0.00000 -0.00008 2.06494 R6 2.06804 -0.00018 0.00218 0.00000 0.00218 2.07022 R7 2.06455 0.00078 0.00001 0.00000 0.00001 2.06456 R8 2.06793 -0.00022 0.00211 0.00000 0.00211 2.07004 A1 1.75071 -0.02967 -0.11052 0.00000 -0.11122 1.63948 A2 1.95948 0.00932 0.02622 0.00000 0.02463 1.98410 A3 1.95656 0.00727 0.01589 0.00000 0.01510 1.97166 A4 1.95642 0.00727 0.01567 0.00000 0.01484 1.97126 A5 1.96039 0.00934 0.02647 0.00000 0.02491 1.98530 A6 1.88037 -0.00374 0.02497 0.00000 0.02264 1.90302 A7 2.05811 0.00288 -0.02069 0.00000 -0.02732 2.03079 A8 2.12625 -0.00366 -0.00490 0.00000 -0.01144 2.11482 A9 2.04570 0.00054 -0.01067 0.00000 -0.01814 2.02756 A10 2.05700 0.00304 -0.01904 0.00000 -0.02613 2.03087 A11 2.12628 -0.00358 -0.00415 0.00000 -0.01114 2.11514 A12 2.04894 0.00030 -0.01308 0.00000 -0.02107 2.02787 D1 1.09633 0.00254 0.13967 0.00000 0.14116 1.23749 D2 -1.69116 0.00313 0.29308 0.00000 0.29251 -1.39865 D3 -3.10672 -0.00185 0.10573 0.00000 0.10628 -3.00043 D4 0.38897 -0.00126 0.25915 0.00000 0.25764 0.64661 D5 -0.98716 0.00535 0.16622 0.00000 0.16727 -0.81988 D6 2.50853 0.00594 0.31964 0.00000 0.31863 2.82716 D7 1.10220 0.00248 0.13403 0.00000 0.13561 1.23781 D8 -1.69291 0.00315 0.29360 0.00000 0.29298 -1.39993 D9 -0.98016 0.00531 0.16096 0.00000 0.16207 -0.81809 D10 2.50791 0.00597 0.32053 0.00000 0.31944 2.82735 D11 -3.10028 -0.00192 0.10039 0.00000 0.10099 -2.99929 D12 0.38779 -0.00126 0.25995 0.00000 0.25836 0.64616 Item Value Threshold Converged? Maximum Force 0.029675 0.000450 NO RMS Force 0.007024 0.000300 NO Maximum Displacement 0.608253 0.001800 NO RMS Displacement 0.175442 0.001200 NO Predicted change in Energy=-1.304785D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:47:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156164 -0.248421 -0.000954 2 6 0 1.301836 0.054389 0.161253 3 6 0 -0.545306 1.190756 -0.138769 4 1 0 -0.386341 -0.841325 -0.895169 5 1 0 -0.591367 -0.741774 0.877393 6 1 0 1.598214 0.522552 1.103067 7 1 0 1.936240 0.269072 -0.705692 8 1 0 -0.251144 1.686057 -1.067069 9 1 0 -0.653707 1.835739 0.739972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497922 0.000000 3 C 1.497216 2.189356 0.000000 4 H 1.097333 2.183639 2.174113 0.000000 5 H 1.097403 2.175075 2.183891 1.787155 0.000000 6 H 2.211584 1.092717 2.565801 3.129149 2.538448 7 H 2.267733 1.095514 2.707208 2.581331 3.149090 8 H 2.210843 2.565709 1.092518 2.536827 3.129065 9 H 2.267210 2.707817 1.095418 3.148309 2.581926 6 7 8 9 6 H 0.000000 7 H 1.857451 0.000000 8 H 3.079507 2.631177 0.000000 9 H 2.632005 3.354433 1.857381 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 25.2915310 12.3812623 9.9683078 Leave Link 202 at Tue Mar 17 18:47:34 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 70.9580842131 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 Tue Mar 17 18:47:36 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= 555 NPtTot= 70372 NUsed= 74294 NTot= 74326 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 18:47:39 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:47:41 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= 0.4796 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= -117.880017686309 Leave Link 401 at Tue Mar 17 18:47:43 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. 74293 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950448. IEnd= 111894 IEndB= 111894 NGot= 157286400 MDV= 149071483 LenX= 149071483 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= -117.805792250975 DIIS: error= 8.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.805792250975 IErMin= 1 ErrMin= 8.44D-03 ErrMax= 8.44D-03 EMaxC= 1.00D-01 BMatC= 2.95D-02 BMatP= 2.95D-02 IDIUse=3 WtCom= 9.16D-01 WtEn= 8.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.399 Goal= None Shift= 0.000 Gap= 0.399 Goal= None Shift= 0.000 GapD= 0.399 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.56D-03 MaxDP=5.28D-02 OVMax= 7.97D-02 Cycle 2 Pass 0 IDiag 1: E= -117.824875126312 Delta-E= -0.019082875338 Rises=F Damp=F DIIS: error= 1.67D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.824875126312 IErMin= 2 ErrMin= 1.67D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 8.69D-04 BMatP= 2.95D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: -0.956D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.940D-01 0.109D+01 Gap= 0.181 Goal= None Shift= 0.000 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=7.13D-04 MaxDP=1.14D-02 DE=-1.91D-02 OVMax= 3.65D-02 Cycle 3 Pass 0 IDiag 1: E= -117.826157836983 Delta-E= -0.001282710671 Rises=F Damp=F DIIS: error= 9.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.826157836983 IErMin= 3 ErrMin= 9.88D-04 ErrMax= 9.88D-04 EMaxC= 1.00D-01 BMatC= 2.50D-04 BMatP= 8.69D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.88D-03 Coeff-Com: -0.347D-01 0.265D+00 0.770D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.343D-01 0.262D+00 0.772D+00 Gap= 0.179 Goal= None Shift= 0.000 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=2.96D-04 MaxDP=6.98D-03 DE=-1.28D-03 OVMax= 1.76D-02 Cycle 4 Pass 0 IDiag 1: E= -117.826465158765 Delta-E= -0.000307321782 Rises=F Damp=F DIIS: error= 7.87D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.826465158765 IErMin= 4 ErrMin= 7.87D-04 ErrMax= 7.87D-04 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 2.50D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.87D-03 Coeff-Com: 0.156D-01-0.250D+00 0.352D+00 0.883D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.155D-01-0.248D+00 0.349D+00 0.884D+00 Gap= 0.176 Goal= None Shift= 0.000 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=3.39D-04 MaxDP=8.01D-03 DE=-3.07D-04 OVMax= 2.18D-02 Cycle 5 Pass 0 IDiag 1: E= -117.826745546109 Delta-E= -0.000280387344 Rises=F Damp=F DIIS: error= 5.62D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.826745546109 IErMin= 5 ErrMin= 5.62D-04 ErrMax= 5.62D-04 EMaxC= 1.00D-01 BMatC= 3.98D-05 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.62D-03 Coeff-Com: 0.809D-02-0.504D-01-0.287D+00-0.110D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.804D-02-0.501D-01-0.285D+00-0.109D+00 0.144D+01 Gap= 0.173 Goal= None Shift= 0.000 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=3.94D-04 MaxDP=1.09D-02 DE=-2.80D-04 OVMax= 2.67D-02 Cycle 6 Pass 0 IDiag 1: E= -117.826961485290 Delta-E= -0.000215939181 Rises=F Damp=F DIIS: error= 4.41D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.826961485290 IErMin= 6 ErrMin= 4.41D-04 ErrMax= 4.41D-04 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 3.98D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 Coeff-Com: -0.391D-02 0.932D-01-0.249D+00-0.438D+00 0.395D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.389D-02 0.928D-01-0.248D+00-0.436D+00 0.393D+00 0.120D+01 Gap= 0.170 Goal= None Shift= 0.000 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=3.58D-04 MaxDP=8.69D-03 DE=-2.16D-04 OVMax= 2.62D-02 Cycle 7 Pass 0 IDiag 1: E= -117.827075603543 Delta-E= -0.000114118253 Rises=F Damp=F DIIS: error= 6.00D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.827075603543 IErMin= 6 ErrMin= 4.41D-04 ErrMax= 6.00D-04 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 2.00D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 Coeff-Com: -0.924D-02 0.136D+00-0.119D+00-0.444D+00-0.434D+00 0.136D+01 Coeff-Com: 0.513D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.920D-02 0.135D+00-0.118D+00-0.442D+00-0.432D+00 0.135D+01 Coeff: 0.515D+00 Gap= 0.169 Goal= None Shift= 0.000 Gap= 0.169 Goal= None Shift= 0.000 RMSDP=2.93D-04 MaxDP=8.78D-03 DE=-1.14D-04 OVMax= 2.15D-02 Cycle 8 Pass 0 IDiag 1: E= -117.827144388923 Delta-E= -0.000068785380 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.827144388923 IErMin= 8 ErrMin= 1.58D-04 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 2.00D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: -0.142D-02 0.707D-02 0.345D-01-0.458D-02-0.314D+00-0.594D-01 Coeff-Com: 0.144D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.141D-02 0.706D-02 0.344D-01-0.457D-02-0.314D+00-0.593D-01 Coeff: 0.144D+00 0.119D+01 Gap= 0.167 Goal= None Shift= 0.000 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=2.77D-04 MaxDP=7.25D-03 DE=-6.88D-05 OVMax= 1.86D-02 Cycle 9 Pass 0 IDiag 1: E= -117.827173411219 Delta-E= -0.000029022296 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.827173411219 IErMin= 9 ErrMin= 5.59D-05 ErrMax= 5.59D-05 EMaxC= 1.00D-01 BMatC= 3.98D-07 BMatP= 2.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-03-0.136D-01 0.228D-01 0.487D-01-0.937D-01-0.199D+00 Coeff-Com: -0.153D-01 0.406D+00 0.844D+00 Coeff: 0.679D-03-0.136D-01 0.228D-01 0.487D-01-0.937D-01-0.199D+00 Coeff: -0.153D-01 0.406D+00 0.844D+00 Gap= 0.167 Goal= None Shift= 0.000 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.19D-04 MaxDP=3.17D-03 DE=-2.90D-05 OVMax= 7.89D-03 Cycle 10 Pass 0 IDiag 1: E= -117.827179205902 Delta-E= -0.000005794683 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -117.827179205902 IErMin=10 ErrMin= 2.88D-05 ErrMax= 2.88D-05 EMaxC= 1.00D-01 BMatC= 9.49D-08 BMatP= 3.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.718D-03-0.559D-02 0.991D-03-0.174D-02-0.141D-01 Coeff-Com: -0.160D-01-0.114D+00-0.511D-01 0.120D+01 Coeff: 0.133D-03-0.718D-03-0.559D-02 0.991D-03-0.174D-02-0.141D-01 Coeff: -0.160D-01-0.114D+00-0.511D-01 0.120D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=9.34D-05 MaxDP=2.45D-03 DE=-5.79D-06 OVMax= 6.18D-03 Cycle 11 Pass 0 IDiag 1: E= -117.827181396252 Delta-E= -0.000002190351 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -117.827181396252 IErMin=11 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 9.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03 0.399D-02-0.102D-01-0.142D-01 0.173D-01 0.488D-01 Coeff-Com: -0.148D-02-0.164D+00-0.326D+00 0.595D+00 0.851D+00 Coeff: -0.134D-03 0.399D-02-0.102D-01-0.142D-01 0.173D-01 0.488D-01 Coeff: -0.148D-02-0.164D+00-0.326D+00 0.595D+00 0.851D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=5.17D-05 MaxDP=1.37D-03 DE=-2.19D-06 OVMax= 3.43D-03 Cycle 12 Pass 0 IDiag 1: E= -117.827181815900 Delta-E= -0.000000419648 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -117.827181815900 IErMin=12 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 9.00D-10 BMatP= 2.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-04 0.413D-03 0.112D-03-0.130D-02-0.325D-02 0.443D-02 Coeff-Com: 0.390D-02 0.160D-01-0.307D-01-0.122D+00 0.250D-01 0.111D+01 Coeff: -0.366D-04 0.413D-03 0.112D-03-0.130D-02-0.325D-02 0.443D-02 Coeff: 0.390D-02 0.160D-01-0.307D-01-0.122D+00 0.250D-01 0.111D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=3.62D-04 DE=-4.20D-07 OVMax= 9.16D-04 Cycle 13 Pass 0 IDiag 1: E= -117.827181837115 Delta-E= -0.000000021215 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -117.827181837115 IErMin=13 ErrMin= 2.02D-07 ErrMax= 2.02D-07 EMaxC= 1.00D-01 BMatC= 9.46D-12 BMatP= 9.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-05-0.101D-03 0.255D-03 0.395D-03-0.745D-03-0.137D-02 Coeff-Com: -0.239D-05 0.492D-02 0.867D-02-0.148D-01-0.288D-01 0.802D-02 Coeff-Com: 0.102D+01 Coeff: 0.310D-05-0.101D-03 0.255D-03 0.395D-03-0.745D-03-0.137D-02 Coeff: -0.239D-05 0.492D-02 0.867D-02-0.148D-01-0.288D-01 0.802D-02 Coeff: 0.102D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=7.79D-07 MaxDP=2.07D-05 DE=-2.12D-08 OVMax= 5.21D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 14 Pass 1 IDiag 1: E= -117.827164447621 Delta-E= 0.000017389494 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.827164447621 IErMin= 1 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 3.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=7.79D-07 MaxDP=2.07D-05 DE= 1.74D-05 OVMax= 3.79D-05 Cycle 15 Pass 1 IDiag 1: E= -117.827164460256 Delta-E= -0.000000012635 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.827164460256 IErMin= 2 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 4.58D-10 BMatP= 3.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-01 0.102D+01 Coeff: -0.250D-01 0.102D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=4.80D-07 MaxDP=6.92D-06 DE=-1.26D-08 OVMax= 1.55D-05 Cycle 16 Pass 1 IDiag 1: E= -117.827164460433 Delta-E= -0.000000000177 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.827164460433 IErMin= 2 ErrMin= 1.06D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 4.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-01 0.458D+00 0.566D+00 Coeff: -0.232D-01 0.458D+00 0.566D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=5.39D-06 DE=-1.77D-10 OVMax= 1.37D-05 Cycle 17 Pass 1 IDiag 1: E= -117.827164460498 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.827164460498 IErMin= 2 ErrMin= 1.06D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.252D+00 0.422D+00 0.342D+00 Coeff: -0.159D-01 0.252D+00 0.422D+00 0.342D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=3.28D-06 DE=-6.56D-11 OVMax= 9.36D-06 Cycle 18 Pass 1 IDiag 1: E= -117.827164460568 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 4.76D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.827164460568 IErMin= 5 ErrMin= 4.76D-07 ErrMax= 4.76D-07 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-02 0.450D-01 0.102D+00 0.207D+00 0.651D+00 Coeff: -0.412D-02 0.450D-01 0.102D+00 0.207D+00 0.651D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=3.22D-06 DE=-6.99D-11 OVMax= 7.78D-06 Cycle 19 Pass 1 IDiag 1: E= -117.827164460613 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 3.46D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.827164460613 IErMin= 6 ErrMin= 3.46D-07 ErrMax= 3.46D-07 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 2.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-02-0.519D-01-0.992D-01-0.335D-01 0.222D+00 0.960D+00 Coeff: 0.307D-02-0.519D-01-0.992D-01-0.335D-01 0.222D+00 0.960D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=3.90D-06 DE=-4.51D-11 OVMax= 1.02D-05 Cycle 20 Pass 1 IDiag 1: E= -117.827164460674 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.827164460674 IErMin= 7 ErrMin= 3.16D-07 ErrMax= 3.16D-07 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 1.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-02-0.302D-01-0.119D+00-0.343D+00-0.132D+01-0.913D+00 Coeff-Com: 0.372D+01 Coeff: 0.395D-02-0.302D-01-0.119D+00-0.343D+00-0.132D+01-0.913D+00 Coeff: 0.372D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=7.19D-07 MaxDP=1.89D-05 DE=-6.11D-11 OVMax= 4.77D-05 Cycle 21 Pass 1 IDiag 1: E= -117.827164460902 Delta-E= -0.000000000228 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.827164460902 IErMin= 8 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 5.41D-12 BMatP= 1.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.599D-01 0.851D-01-0.134D+00-0.982D+00-0.180D+01 Coeff-Com: 0.201D+01 0.177D+01 Coeff: -0.201D-02 0.599D-01 0.851D-01-0.134D+00-0.982D+00-0.180D+01 Coeff: 0.201D+01 0.177D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.81D-05 DE=-2.28D-10 OVMax= 7.07D-05 Cycle 22 Pass 1 IDiag 1: E= -117.827164461057 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 5.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.827164461057 IErMin= 9 ErrMin= 5.03D-08 ErrMax= 5.03D-08 EMaxC= 1.00D-01 BMatC= 8.37D-13 BMatP= 5.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02 0.305D-01 0.587D-01 0.106D-01-0.177D+00-0.622D+00 Coeff-Com: 0.160D+00 0.811D+00 0.730D+00 Coeff: -0.157D-02 0.305D-01 0.587D-01 0.106D-01-0.177D+00-0.622D+00 Coeff: 0.160D+00 0.811D+00 0.730D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=5.20D-06 DE=-1.55D-10 OVMax= 1.32D-05 Cycle 23 Pass 1 IDiag 1: E= -117.827164461062 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -117.827164461062 IErMin=10 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 3.65D-14 BMatP= 8.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-04-0.229D-02-0.160D-02 0.232D-01 0.101D+00 0.127D+00 Coeff-Com: -0.251D+00-0.727D-01 0.136D+00 0.941D+00 Coeff: -0.217D-04-0.229D-02-0.160D-02 0.232D-01 0.101D+00 0.127D+00 Coeff: -0.251D+00-0.727D-01 0.136D+00 0.941D+00 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=6.12D-07 DE=-4.60D-12 OVMax= 1.53D-06 Cycle 24 Pass 1 IDiag 1: E= -117.827164461062 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.85D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -117.827164461062 IErMin=11 ErrMin= 1.85D-09 ErrMax= 1.85D-09 EMaxC= 1.00D-01 BMatC= 1.34D-15 BMatP= 3.65D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.645D-04-0.131D-02-0.282D-02-0.158D-02 0.101D-01 0.296D-01 Coeff-Com: -0.656D-02-0.394D-01-0.369D-01-0.263D-01 0.108D+01 Coeff: 0.645D-04-0.131D-02-0.282D-02-0.158D-02 0.101D-01 0.296D-01 Coeff: -0.656D-02-0.394D-01-0.369D-01-0.263D-01 0.108D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=8.02D-10 MaxDP=1.99D-08 DE=-3.41D-13 OVMax= 4.69D-08 SCF Done: E(UB+HF-LYP) = -117.827164461 A.U. after 24 cycles Convg = 0.8023D-09 -V/T = 2.0098 S**2 = 0.0876 KE= 1.166887610574D+02 PE=-4.138447419602D+02 EE= 1.083707322287D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0876, after 0.0002 Leave Link 502 at Tue Mar 17 18:48:15 2009, MaxMem= 157286400 cpu: 29.6 (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 Tue Mar 17 18:48:17 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 Tue Mar 17 18:48:19 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 Tue Mar 17 18:48:21 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 Tue Mar 17 18:49:21 2009, MaxMem= 157286400 cpu: 57.8 (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. 26 vectors were produced by pass 5. 10 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.38D-14 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 39.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:50:23 2009, MaxMem= 157286400 cpu: 60.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 18:50:26 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 Tue Mar 17 18:50:28 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 Tue Mar 17 18:51:21 2009, MaxMem= 157286400 cpu: 51.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 4.54480699D-02 7.57993505D-02 8.17731067D-04 Polarizability= 4.89043500D+01-1.10631915D+01 3.77065029D+01 2.42976219D+00-1.50398241D+00 3.19086384D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008368231 -0.013916260 -0.000214459 2 6 -0.031017834 0.033356681 -0.001767017 3 6 0.043731187 -0.012384610 0.002163458 4 1 0.000180622 -0.001581929 -0.000822217 5 1 -0.001450160 -0.000504169 0.000775848 6 1 0.004299389 -0.003788618 0.002140931 7 1 -0.002014485 -0.001107933 -0.000427570 8 1 -0.005288994 0.002188304 -0.002250120 9 1 -0.000071493 -0.002261466 0.000401147 ------------------------------------------------------------------- Cartesian Forces: Max 0.043731187 RMS 0.012916074 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.382187D+00 2 0.122128D+00 0.507003D+00 3 -0.347925D-01 0.205211D-01 0.618023D+00 4 -0.218770D+00 -0.108345D+00 -0.109256D-01 0.401453D+00 5 -0.552320D-01 -0.998594D-02 -0.151028D-01 0.222168D+00 0.101898D+00 6 -0.893673D-02 -0.185442D-01 -0.846675D-01 -0.651360D-01 0.966676D-01 7 0.129432D-01 0.626590D-01 0.111184D-01 0.428116D-01 -0.849245D-01 8 0.940972D-02 -0.243483D+00 0.135632D-01 0.942385D-02 0.463495D-02 9 0.143136D-01 0.138952D-01 -0.836574D-01 0.235896D-02 -0.847933D-02 10 -0.536814D-01 -0.291780D-01 -0.421440D-01 -0.952545D-02 -0.147622D-01 11 -0.306273D-01 -0.120296D+00 -0.116382D+00 -0.319095D-02 0.167651D-02 12 -0.440284D-01 -0.117771D+00 -0.234189D+00 0.138282D-02 -0.203441D-02 13 -0.845140D-01 -0.482419D-01 0.854429D-01 -0.182660D-01 -0.941925D-02 14 -0.467207D-01 -0.956819D-01 0.927523D-01 -0.238135D-02 0.104135D-02 15 0.858026D-01 0.950359D-01 -0.227899D+00 -0.339991D-02 -0.908793D-03 16 -0.905898D-02 -0.944885D-02 -0.227087D-01 -0.633813D-01 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-0.206124D-02 0.186827D-02 31 32 31 0.153847D-01 32 0.580085D-02 0.973036D-02 Leave Link 716 at Tue Mar 17 18:51:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060583298 RMS 0.014271104 Search for a local minimum. Step number 23 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Maximum step size ( 0.800) exceeded in linear search. -- Step size scaled by 0.864 Quintic linear search produced a step of 1.00053. Iteration 1 RMS(Cart)= 0.13706440 RMS(Int)= 0.04157984 Iteration 2 RMS(Cart)= 0.04770131 RMS(Int)= 0.00382691 Iteration 3 RMS(Cart)= 0.00151521 RMS(Int)= 0.00334653 Iteration 4 RMS(Cart)= 0.00000402 RMS(Int)= 0.00334653 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00334653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83066 -0.02222 0.00140 0.00000 0.00140 2.83207 R2 2.82933 -0.02198 0.00108 0.00000 0.00108 2.83040 R3 2.07366 0.00149 -0.00847 0.00000 -0.00847 2.06519 R4 2.07379 0.00142 -0.00837 0.00000 -0.00837 2.06542 R5 2.06494 0.00138 -0.00008 0.00000 -0.00008 2.06486 R6 2.07022 -0.00104 0.00218 0.00000 0.00218 2.07240 R7 2.06456 0.00147 0.00001 0.00000 0.00001 2.06457 R8 2.07004 -0.00100 0.00212 0.00000 0.00212 2.07216 A1 1.63948 -0.06058 -0.11128 0.00000 -0.11187 1.52762 A2 1.98410 0.01713 0.02464 0.00000 0.02303 2.00713 A3 1.97166 0.01598 0.01511 0.00000 0.01441 1.98607 A4 1.97126 0.01597 0.01485 0.00000 0.01411 1.98537 A5 1.98530 0.01712 0.02492 0.00000 0.02334 2.00864 A6 1.90302 -0.00843 0.02266 0.00000 0.02033 1.92334 A7 2.03079 0.00660 -0.02733 0.00000 -0.03392 1.99687 A8 2.11482 -0.00449 -0.01144 0.00000 -0.01785 2.09696 A9 2.02756 -0.00045 -0.01815 0.00000 -0.02623 2.00133 A10 2.03087 0.00659 -0.02614 0.00000 -0.03313 1.99774 A11 2.11514 -0.00448 -0.01114 0.00000 -0.01794 2.09720 A12 2.02787 -0.00046 -0.02108 0.00000 -0.02967 1.99820 D1 1.23749 0.00362 0.14123 0.00000 0.14312 1.38061 D2 -1.39865 0.00007 0.29267 0.00000 0.29171 -1.10694 D3 -3.00043 -0.00511 0.10634 0.00000 0.10729 -2.89315 D4 0.64661 -0.00866 0.25777 0.00000 0.25588 0.90249 D5 -0.81988 0.01075 0.16736 0.00000 0.16880 -0.65109 D6 2.82716 0.00720 0.31880 0.00000 0.31739 -3.13864 D7 1.23781 0.00368 0.13568 0.00000 0.13768 1.37549 D8 -1.39993 0.00012 0.29314 0.00000 0.29211 -1.10782 D9 -0.81809 0.01075 0.16216 0.00000 0.16367 -0.65442 D10 2.82735 0.00719 0.31961 0.00000 0.31810 -3.13773 D11 -2.99929 -0.00513 0.10104 0.00000 0.10207 -2.89722 D12 0.64616 -0.00869 0.25850 0.00000 0.25650 0.90265 Item Value Threshold Converged? Maximum Force 0.060583 0.000450 NO RMS Force 0.014271 0.000300 NO Maximum Displacement 0.646660 0.001800 NO RMS Displacement 0.179905 0.001200 NO Predicted change in Energy=-8.838911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:51:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187817 -0.299940 -0.001455 2 6 0 1.250481 0.086024 0.166850 3 6 0 -0.495133 1.158927 -0.145056 4 1 0 -0.406907 -0.886216 -0.897337 5 1 0 -0.621421 -0.780349 0.879334 6 1 0 1.506343 0.451069 1.164456 7 1 0 1.788161 0.578240 -0.652482 8 1 0 -0.269937 1.573852 -1.130315 9 1 0 -0.311510 1.845437 0.690038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498665 0.000000 3 C 1.497785 2.072577 0.000000 4 H 1.092852 2.196516 2.180899 0.000000 5 H 1.092975 2.182260 2.196843 1.792704 0.000000 6 H 2.189415 1.092676 2.494351 3.114458 2.474887 7 H 2.258213 1.096668 2.410002 2.650077 3.162011 8 H 2.189102 2.491574 1.092524 2.474869 3.115204 9 H 2.257455 2.410202 1.096538 3.160821 2.650779 6 7 8 9 6 H 0.000000 7 H 1.843056 0.000000 8 H 3.111556 2.335666 0.000000 9 H 2.339641 2.795848 1.840970 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 23.4443684 13.9566359 10.5713350 Leave Link 202 at Tue Mar 17 18:51:27 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 71.9151819359 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 Tue Mar 17 18:51:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 18:51:31 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:51:33 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= 0.0822 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= -117.885394992923 Leave Link 401 at Tue Mar 17 18:51:36 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. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950156. IEnd= 111602 IEndB= 111602 NGot= 157286400 MDV= 149071775 LenX= 149071775 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= -117.814335516058 DIIS: error= 1.03D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.814335516058 IErMin= 1 ErrMin= 1.03D-02 ErrMax= 1.03D-02 EMaxC= 1.00D-01 BMatC= 3.02D-02 BMatP= 3.02D-02 IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.49D-03 MaxDP=1.01D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.707325767563 Delta-E= 0.107009748495 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 4.48D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.814335516058 IErMin= 1 ErrMin= 1.03D-02 ErrMax= 4.48D-02 EMaxC= 1.00D+00 BMatC= 4.13D-01 BMatP= 3.02D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.927D+00 0.725D-01 Coeff: 0.927D+00 0.725D-01 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.54D-03 MaxDP=4.60D-02 DE= 1.07D-01 OVMax= 1.43D-01 Cycle 3 Pass 0 IDiag 1: E= -117.830471517533 Delta-E= -0.123145749970 Rises=F Damp=F DIIS: error= 4.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.830471517533 IErMin= 3 ErrMin= 4.69D-03 ErrMax= 4.69D-03 EMaxC= 1.00D+00 BMatC= 4.43D-03 BMatP= 3.02D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-01 0.893D-01 0.953D+00 Coeff: -0.420D-01 0.893D-01 0.953D+00 Gap= 0.190 Goal= None Shift= 0.000 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.12D-04 MaxDP=1.06D-02 DE=-1.23D-01 OVMax= 2.48D-02 Cycle 4 Pass 0 IDiag 1: E= -117.831932383043 Delta-E= -0.001460865510 Rises=F Damp=F DIIS: error= 9.70D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.831932383043 IErMin= 4 ErrMin= 9.70D-04 ErrMax= 9.70D-04 EMaxC= 1.00D+00 BMatC= 2.99D-04 BMatP= 4.43D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-01 0.305D-01 0.353D+00 0.644D+00 Coeff: -0.271D-01 0.305D-01 0.353D+00 0.644D+00 Gap= 0.190 Goal= None Shift= 0.000 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=3.37D-03 DE=-1.46D-03 OVMax= 7.13D-03 Cycle 5 Pass 0 IDiag 1: E= -117.832049504250 Delta-E= -0.000117121207 Rises=F Damp=F DIIS: error= 3.95D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.832049504250 IErMin= 5 ErrMin= 3.95D-04 ErrMax= 3.95D-04 EMaxC= 1.00D+00 BMatC= 5.45D-05 BMatP= 2.99D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-02 0.371D-02 0.422D-01 0.270D+00 0.689D+00 Coeff: -0.538D-02 0.371D-02 0.422D-01 0.270D+00 0.689D+00 Gap= 0.190 Goal= None Shift= 0.000 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=2.79D-03 DE=-1.17D-04 OVMax= 7.71D-03 Cycle 6 Pass 0 IDiag 1: E= -117.832108245049 Delta-E= -0.000058740800 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.832108245049 IErMin= 6 ErrMin= 3.77D-04 ErrMax= 3.77D-04 EMaxC= 1.00D+00 BMatC= 1.80D-05 BMatP= 5.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-02-0.246D-02-0.371D-01-0.237D-01 0.119D+00 0.943D+00 Coeff: 0.172D-02-0.246D-02-0.371D-01-0.237D-01 0.119D+00 0.943D+00 Gap= 0.190 Goal= None Shift= 0.000 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=4.15D-03 DE=-5.87D-05 OVMax= 1.02D-02 Cycle 7 Pass 0 IDiag 1: E= -117.832161711028 Delta-E= -0.000053465979 Rises=F Damp=F DIIS: error= 4.43D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.832161711028 IErMin= 6 ErrMin= 3.77D-04 ErrMax= 4.43D-04 EMaxC= 1.00D+00 BMatC= 2.16D-05 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-02-0.362D-02-0.510D-01-0.136D+00-0.185D+00 0.855D+00 Coeff-Com: 0.517D+00 Coeff: 0.375D-02-0.362D-02-0.510D-01-0.136D+00-0.185D+00 0.855D+00 Coeff: 0.517D+00 Gap= 0.189 Goal= None Shift= 0.000 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=3.38D-03 DE=-5.35D-05 OVMax= 8.95D-03 Cycle 8 Pass 0 IDiag 1: E= -117.832205931098 Delta-E= -0.000044220070 Rises=F Damp=F DIIS: error= 3.11D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.832205931098 IErMin= 8 ErrMin= 3.11D-04 ErrMax= 3.11D-04 EMaxC= 1.00D+00 BMatC= 1.12D-05 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-03 0.319D-02 0.496D-01-0.831D-01-0.504D+00-0.160D+01 Coeff-Com: 0.564D+00 0.257D+01 Coeff: -0.519D-03 0.319D-02 0.496D-01-0.831D-01-0.504D+00-0.160D+01 Coeff: 0.564D+00 0.257D+01 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=5.50D-04 MaxDP=1.47D-02 DE=-4.42D-05 OVMax= 3.62D-02 Cycle 9 Pass 0 IDiag 1: E= -117.832340498238 Delta-E= -0.000134567140 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.832340498238 IErMin= 9 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D+00 BMatC= 2.01D-06 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-02 0.134D-02 0.261D-01 0.723D-01 0.972D-01-0.335D+00 Coeff-Com: -0.272D+00-0.140D+00 0.155D+01 Coeff: -0.212D-02 0.134D-02 0.261D-01 0.723D-01 0.972D-01-0.335D+00 Coeff: -0.272D+00-0.140D+00 0.155D+01 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.40D-04 MaxDP=8.81D-03 DE=-1.35D-04 OVMax= 2.21D-02 Cycle 10 Pass 0 IDiag 1: E= -117.832369804298 Delta-E= -0.000029306060 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -117.832369804298 IErMin=10 ErrMin= 2.67D-05 ErrMax= 2.67D-05 EMaxC= 1.00D+00 BMatC= 2.40D-07 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-03-0.230D-03 0.188D-02 0.340D-01 0.849D-01 0.128D+00 Coeff-Com: -0.153D+00-0.403D+00 0.435D+00 0.874D+00 Coeff: -0.596D-03-0.230D-03 0.188D-02 0.340D-01 0.849D-01 0.128D+00 Coeff: -0.153D+00-0.403D+00 0.435D+00 0.874D+00 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=6.79D-05 MaxDP=1.75D-03 DE=-2.93D-05 OVMax= 4.40D-03 Cycle 11 Pass 0 IDiag 1: E= -117.832370914310 Delta-E= -0.000001110012 Rises=F Damp=F DIIS: error= 3.97D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -117.832370914310 IErMin=11 ErrMin= 3.97D-06 ErrMax= 3.97D-06 EMaxC= 1.00D+00 BMatC= 6.46D-09 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-04-0.108D-03-0.101D-02-0.261D-02-0.660D-02 0.233D-01 Coeff-Com: 0.122D-01-0.424D-02-0.871D-01 0.211D-01 0.104D+01 Coeff: 0.461D-04-0.108D-03-0.101D-02-0.261D-02-0.660D-02 0.233D-01 Coeff: 0.122D-01-0.424D-02-0.871D-01 0.211D-01 0.104D+01 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=2.87D-04 DE=-1.11D-06 OVMax= 7.20D-04 Cycle 12 Pass 0 IDiag 1: E= -117.832370938092 Delta-E= -0.000000023782 Rises=F Damp=F DIIS: error= 7.65D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -117.832370938092 IErMin=12 ErrMin= 7.65D-07 ErrMax= 7.65D-07 EMaxC= 1.00D+00 BMatC= 1.68D-10 BMatP= 6.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-04 0.218D-05-0.139D-03-0.871D-03-0.157D-02-0.497D-03 Coeff-Com: 0.291D-02 0.590D-02-0.107D-01-0.152D-01 0.930D-01 0.927D+00 Coeff: 0.133D-04 0.218D-05-0.139D-03-0.871D-03-0.157D-02-0.497D-03 Coeff: 0.291D-02 0.590D-02-0.107D-01-0.152D-01 0.930D-01 0.927D+00 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=2.38D-06 DE=-2.38D-08 OVMax= 4.62D-06 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 13 Pass 1 IDiag 1: E= -117.832317767110 Delta-E= 0.000053170982 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.832317767110 IErMin= 1 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D+00 BMatC= 4.61D-08 BMatP= 4.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=2.38D-06 DE= 5.32D-05 OVMax= 5.38D-05 Cycle 14 Pass 1 IDiag 1: E= -117.832317782973 Delta-E= -0.000000015863 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.832317782973 IErMin= 2 ErrMin= 2.28D-06 ErrMax= 2.28D-06 EMaxC= 1.00D+00 BMatC= 1.56D-09 BMatP= 4.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-01 0.971D+00 Coeff: 0.291D-01 0.971D+00 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=6.05D-07 MaxDP=1.09D-05 DE=-1.59D-08 OVMax= 2.36D-05 Cycle 15 Pass 1 IDiag 1: E= -117.832317782697 Delta-E= 0.000000000276 Rises=F Damp=F DIIS: error= 3.34D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.832317782973 IErMin= 2 ErrMin= 2.28D-06 ErrMax= 3.34D-06 EMaxC= 1.00D+00 BMatC= 2.55D-09 BMatP= 1.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.709D-02 0.574D+00 0.433D+00 Coeff: -0.709D-02 0.574D+00 0.433D+00 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.93D-07 MaxDP=1.24D-05 DE= 2.76D-10 OVMax= 2.82D-05 Cycle 16 Pass 1 IDiag 1: E= -117.832317783157 Delta-E= -0.000000000460 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.832317783157 IErMin= 2 ErrMin= 2.28D-06 ErrMax= 2.28D-06 EMaxC= 1.00D+00 BMatC= 1.03D-09 BMatP= 1.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.259D+00 0.360D+00 0.396D+00 Coeff: -0.152D-01 0.259D+00 0.360D+00 0.396D+00 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=4.36D-06 DE=-4.60D-10 OVMax= 1.17D-05 Cycle 17 Pass 1 IDiag 1: E= -117.832317783467 Delta-E= -0.000000000310 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.832317783467 IErMin= 5 ErrMin= 1.26D-07 ErrMax= 1.26D-07 EMaxC= 1.00D+00 BMatC= 4.15D-12 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-02 0.663D-01 0.106D+00 0.128D+00 0.704D+00 Coeff: -0.466D-02 0.663D-01 0.106D+00 0.128D+00 0.704D+00 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=3.48D-07 DE=-3.10D-10 OVMax= 6.60D-07 Cycle 18 Pass 1 IDiag 1: E= -117.832317783469 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.30D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.832317783469 IErMin= 6 ErrMin= 6.30D-08 ErrMax= 6.30D-08 EMaxC= 1.00D+00 BMatC= 9.48D-13 BMatP= 4.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-03-0.746D-03 0.585D-02 0.842D-02 0.327D+00 0.660D+00 Coeff: -0.395D-03-0.746D-03 0.585D-02 0.842D-02 0.327D+00 0.660D+00 Gap= 0.188 Goal= None Shift= 0.000 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=7.79D-09 MaxDP=1.44D-07 DE=-1.14D-12 OVMax= 3.64D-07 SCF Done: E(UB+HF-LYP) = -117.832317783 A.U. after 18 cycles Convg = 0.7795D-08 -V/T = 2.0096 S**2 = 0.0000 KE= 1.167108213622D+02 PE=-4.157464509117D+02 EE= 1.092881298301D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 18:51:57 2009, MaxMem= 157286400 cpu: 18.9 (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 Tue Mar 17 18:51:58 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 Tue Mar 17 18:52:00 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 Tue Mar 17 18:52:01 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 Tue Mar 17 18:53:00 2009, MaxMem= 157286400 cpu: 57.3 (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. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 6.45D-15 Conv= 1.00D-12. Inverted reduced A of dimension 149 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 38.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:54:03 2009, MaxMem= 157286400 cpu: 60.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 18:54:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 18:54:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 18:55:02 2009, MaxMem= 157286400 cpu: 53.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 6.07857934D-02 9.77296869D-02 1.75440903D-03 Polarizability= 4.63112461D+01-8.88245951D+00 3.73313176D+01 3.21394270D+00-1.97537754D+00 3.17772778D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003794526 -0.006732299 -0.000260241 2 6 -0.036601992 0.036578446 -0.004613115 3 6 0.049304096 -0.015429794 0.005188342 4 1 -0.001928405 -0.001064687 -0.002648949 5 1 -0.000034501 -0.002121078 0.002561794 6 1 0.006196560 -0.002480636 0.001794827 7 1 0.003444857 -0.011059424 -0.001507567 8 1 -0.005145720 0.004300612 -0.002034513 9 1 -0.011440369 -0.001991142 0.001519423 ------------------------------------------------------------------- Cartesian Forces: Max 0.049304096 RMS 0.014717178 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.368125D+00 2 0.156843D+00 0.528748D+00 3 -0.341517D-01 0.203493D-01 0.639899D+00 4 -0.190802D+00 -0.958568D-01 -0.787997D-02 0.392109D+00 5 -0.789530D-01 -0.396371D-01 -0.745709D-02 0.211094D+00 0.184868D+00 6 -0.186013D-01 -0.127000D-01 -0.853713D-01 -0.327112D-01 0.109444D-01 7 -0.299359D-03 0.182646D-01 0.465563D-02 -0.180621D-01 -0.267331D-01 8 0.149605D-02 -0.232396D+00 0.777205D-02 0.334904D-01 -0.145154D-01 9 0.457424D-02 0.195842D-01 -0.846166D-01 0.141042D-02 -0.662245D-02 10 -0.524854D-01 -0.306456D-01 -0.424668D-01 -0.861613D-02 -0.133328D-01 11 -0.307105D-01 -0.120060D+00 -0.120889D+00 -0.121190D-02 0.312571D-03 12 -0.435562D-01 -0.124707D+00 -0.244768D+00 -0.771971D-03 -0.863043D-03 13 -0.834594D-01 -0.484370D-01 0.893316D-01 -0.162438D-01 -0.117729D-01 14 -0.483434D-01 -0.953647D-01 0.953138D-01 -0.184200D-02 0.205860D-03 15 0.921831D-01 0.979949D-01 -0.238374D+00 -0.455719D-02 -0.266419D-02 16 -0.115414D-01 -0.915907D-02 -0.226059D-01 -0.551149D-01 -0.287387D-01 17 0.698572D-02 -0.767060D-02 -0.151877D-01 -0.463447D-01 -0.559011D-01 18 0.114397D-02 -0.249783D-02 0.115945D-03 -0.632469D-01 -0.825737D-01 19 -0.117041D-01 -0.604870D-02 0.157733D-01 -0.105431D+00 -0.701481D-01 20 0.533856D-02 -0.101826D-01 0.146693D-01 -0.956350D-01 -0.737239D-01 21 -0.324259D-02 -0.111960D-02 0.640549D-02 0.107017D+00 0.889553D-01 22 -0.773371D-02 0.891597D-02 0.333878D-02 0.360956D-02 0.592299D-02 23 -0.753880D-02 -0.121079D-01 0.266707D-01 -0.206077D-02 -0.370870D-03 24 0.247595D-02 -0.246198D-04 0.773964D-03 0.248920D-02 -0.920079D-03 25 -0.100990D-01 0.612350D-02 -0.599501D-02 -0.144785D-02 0.126620D-01 26 -0.511774D-02 -0.113295D-01 -0.212412D-01 -0.163297D-02 -0.123823D-02 27 -0.825414D-03 0.312027D-02 0.593546D-02 -0.174948D-02 0.120081D-02 6 7 8 9 10 6 0.617060D+00 7 0.634822D-02 0.577167D-01 8 0.206499D-02 0.409816D-01 0.521004D+00 9 -0.163298D-01 -0.323245D-01 0.224326D-01 0.616643D+00 10 -0.288844D-01 0.216221D-02 0.732167D-02 0.129554D-01 0.593042D-01 11 0.829219D-04 -0.199499D-02 -0.180462D-01 -0.243221D-01 0.318478D-01 12 -0.180645D-02 0.226026D-03 0.489995D-02 0.414320D-02 0.499346D-01 13 0.270093D-01 0.452062D-02 0.562995D-02 -0.130300D-01 0.263944D-02 14 -0.605318D-03 -0.711186D-02 -0.131700D-01 0.253500D-01 0.703112D-02 15 0.435050D-02 0.366299D-03 0.905831D-03 -0.144333D-02 0.952949D-02 16 -0.507542D-01 -0.966586D-03 -0.439899D-02 -0.538341D-02 -0.439578D-02 17 -0.101372D+00 0.325688D-02 0.422321D-02 0.932207D-02 -0.463651D-02 18 -0.298898D+00 0.204597D-02 -0.172731D-02 -0.421373D-03 -0.256858D-03 19 0.100930D+00 -0.577504D-02 -0.402189D-02 0.469230D-02 0.737736D-03 20 0.102611D+00 0.105910D-01 0.313803D-02 -0.562281D-02 0.778869D-03 21 -0.217472D+00 -0.173930D-02 0.109590D-02 -0.102005D-02 0.897272D-03 22 -0.107051D-01 -0.272409D-01 -0.341750D-01 0.710618D-01 -0.292683D-04 23 0.576124D-03 -0.161113D-01 -0.898245D-01 0.955878D-01 -0.795717D-03 24 -0.574338D-03 0.488430D-01 0.978221D-01 -0.293181D+00 -0.748429D-03 25 0.736830D-02 -0.120555D-01 -0.463237D-01 -0.439562D-01 0.683004D-03 26 -0.160194D-02 -0.211428D-01 -0.160413D+00 -0.135709D+00 0.243116D-02 27 -0.957618D-03 -0.284213D-01 -0.135266D+00 -0.223774D+00 -0.960300D-03 11 12 13 14 15 11 0.133148D+00 12 0.132573D+00 0.255525D+00 13 0.342647D-02 -0.532178D-02 0.943492D-01 14 0.804913D-02 -0.129653D-01 0.518771D-01 0.104788D+00 15 0.112098D-01 -0.174728D-01 -0.962354D-01 -0.107229D+00 0.248592D+00 16 0.317191D-03 -0.500851D-03 0.109733D-02 -0.248261D-03 -0.112589D-04 17 0.156150D-04 -0.417563D-03 0.992292D-03 0.345958D-04 0.250360D-03 18 0.148121D-03 0.150520D-02 -0.596206D-03 0.507173D-03 0.885699D-03 19 0.123048D-03 -0.202172D-03 -0.349935D-02 0.300083D-03 -0.114572D-02 20 -0.627956D-04 0.139761D-03 -0.430332D-02 -0.278451D-03 -0.112357D-02 21 -0.465931D-03 0.747101D-03 -0.177340D-02 0.221204D-03 0.119217D-02 22 0.412613D-03 -0.234647D-03 0.852779D-03 -0.195230D-02 0.927731D-04 23 0.116236D-02 -0.106211D-03 0.299183D-02 -0.523982D-02 0.531210D-03 24 0.329900D-03 0.877258D-03 -0.191058D-03 -0.616646D-05 0.152097D-02 25 -0.220970D-02 0.427007D-03 -0.256910D-03 0.289512D-03 -0.222056D-03 26 -0.451873D-02 0.144645D-02 -0.404389D-03 0.975825D-03 0.124434D-03 27 0.133367D-02 0.124969D-02 0.806957D-03 -0.586529D-03 0.748459D-03 16 17 18 19 20 16 0.648700D-01 17 0.353360D-01 0.579823D-01 18 0.665106D-01 0.950273D-01 0.310541D+00 19 0.709479D-02 0.229567D-02 -0.559632D-02 0.119289D+00 20 0.574363D-02 0.102764D-02 -0.926973D-02 0.764313D-01 0.794362D-01 21 0.136995D-01 0.115956D-01 -0.144843D-01 -0.114163D+00 -0.100830D+00 22 -0.849744D-03 0.158000D-02 -0.111697D-03 -0.333081D-03 0.380848D-03 23 0.310006D-03 0.109142D-03 0.102448D-03 0.658288D-03 0.480803D-03 24 -0.159319D-03 0.747167D-04 0.252624D-03 -0.196318D-03 -0.247006D-03 25 -0.193749D-03 0.534650D-03 0.107500D-03 -0.378346D-03 0.674108D-03 26 0.838257D-03 0.179131D-03 0.283475D-03 0.410316D-03 0.165084D-03 27 -0.795146D-03 0.707636D-03 0.503135D-03 -0.929364D-04 -0.327504D-03 21 22 23 24 25 21 0.224330D+00 22 -0.972886D-03 0.326567D-01 23 0.312126D-03 0.207865D-01 0.965174D-01 24 0.501336D-03 -0.584793D-01 -0.106681D+00 0.304593D+00 25 0.276874D-03 -0.932421D-03 0.175995D-02 0.596627D-02 0.246808D-01 26 0.235035D-03 -0.187159D-02 0.927331D-02 0.965233D-02 0.264897D-01 27 -0.199456D-03 -0.398971D-02 -0.169930D-01 -0.147633D-01 0.360273D-01 26 27 26 0.166906D+00 27 0.146811D+00 0.231258D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.303542D+00 2 0.248208D-01 0.304984D+00 3 0.562397D-02 0.376477D-02 0.352279D+00 4 0.372225D-02 0.560482D-02 0.221590D-02 0.352120D+00 5 0.134626D-02 -0.128846D-02 -0.465588D-03 0.514643D-03 0.360787D+00 6 0.505880D-03 -0.173563D-02 0.275072D-03 -0.591087D-03 0.233168D-03 7 -0.132609D-02 0.133797D-02 0.520433D-03 -0.462169D-03 -0.799334D-04 8 -0.164544D-02 0.468918D-03 -0.593170D-03 0.272340D-03 0.803407D-03 9 0.114630D-01 0.114753D-01 -0.404016D-02 -0.403716D-02 -0.754506D-02 10 0.672156D-02 -0.871435D-02 0.235208D-02 -0.274936D-02 0.462453D-02 11 0.796607D-02 -0.827036D-02 -0.273596D-02 0.207569D-02 0.819838D-03 12 -0.829302D-02 0.804469D-02 0.207701D-02 -0.274768D-02 0.244695D-02 13 -0.866954D-02 0.664280D-02 -0.273718D-02 0.238393D-02 0.578394D-03 14 -0.590713D-02 -0.591765D-02 0.350559D-02 0.349323D-02 -0.145947D-02 15 0.241492D-01 -0.234184D-02 0.252035D-02 -0.159456D-02 0.361543D-02 16 0.210173D-01 -0.463133D-03 -0.152099D-02 0.205893D-02 -0.759311D-02 17 -0.237393D-01 0.222561D-03 -0.975769D-03 -0.529320D-03 0.592992D-02 18 -0.235394D-02 0.241458D-01 -0.159499D-02 0.250442D-02 0.236167D-03 19 -0.287566D-03 0.211304D-01 0.205885D-02 -0.150399D-02 -0.813268D-04 20 0.123137D-03 -0.236916D-01 -0.527918D-03 -0.970940D-03 -0.232991D-03 21 0.109255D-01 -0.264841D-02 -0.268361D-02 0.250717D-02 0.114657D-02 22 -0.129966D-01 0.124783D-02 -0.244383D-02 0.288164D-02 -0.427653D-02 23 0.848742D-02 0.105216D-01 -0.196132D-02 -0.302861D-02 0.936332D-03 24 -0.154347D-01 0.144178D-01 -0.172154D-02 -0.265414D-02 -0.448677D-02 25 0.137583D-01 -0.139874D-01 0.271334D-02 0.141668D-02 0.391925D-02 26 -0.101638D-01 -0.100911D-01 0.295312D-02 0.179115D-02 -0.150386D-02 27 -0.258822D-02 0.109207D-01 0.250185D-02 -0.268120D-02 0.140108D-02 28 0.122963D-02 -0.130280D-01 0.287497D-02 -0.244957D-02 0.159980D-02 29 -0.139976D-01 0.138046D-01 0.144671D-02 0.271946D-02 -0.583394D-03 30 -0.101797D-01 -0.101441D-01 0.181983D-02 0.295110D-02 -0.384668D-03 31 0.105165D-01 0.852740D-02 -0.303585D-02 -0.195697D-02 -0.133309D-02 32 0.143343D-01 -0.154212D-01 -0.266273D-02 -0.172534D-02 -0.113436D-02 6 7 8 9 10 6 0.354801D+00 7 0.785428D-03 0.361107D+00 8 0.495436D-05 0.304530D-03 0.354908D+00 9 -0.816497D-02 -0.755727D-02 -0.831251D-02 0.127911D+00 10 0.817527D-03 0.579235D-03 0.216615D-02 -0.409572D-01 0.476000D-01 11 0.498326D-02 0.247520D-02 0.134678D-02 -0.372348D-01 -0.623964D-02 12 0.139522D-02 0.820145D-03 0.509583D-02 -0.370819D-01 -0.275714D-02 13 0.208516D-02 0.460757D-02 0.826731D-03 -0.411065D-01 0.184689D-01 14 -0.169274D-02 -0.146547D-02 -0.171148D-02 0.347110D-01 -0.161972D-01 15 -0.772190D-02 0.207290D-03 -0.435197D-03 0.520777D-02 0.579373D-02 16 0.478880D-02 -0.109879D-03 0.273290D-03 0.190805D-01 -0.989628D-02 17 0.576494D-02 -0.193567D-03 -0.467255D-04 -0.567401D-02 -0.427775D-03 18 -0.344916D-03 0.361644D-02 -0.768334D-02 0.534239D-02 0.559871D-02 19 0.203981D-03 -0.756727D-02 0.441832D-02 0.191871D-01 -0.118521D-01 20 -0.413224D-04 0.592471D-02 0.596359D-02 -0.577727D-02 0.192980D-02 21 0.380485D-02 0.139278D-02 -0.194202D-02 0.892912D-02 0.106987D-02 22 -0.238793D-02 0.160456D-02 -0.159121D-02 -0.170524D-01 0.780058D-02 23 0.146243D-02 -0.133180D-02 0.515293D-05 0.238111D-01 -0.141334D-01 24 -0.473034D-02 -0.112002D-02 0.355966D-03 -0.217033D-02 -0.740271D-02 25 0.449198D-02 -0.568212D-03 0.827338D-03 0.531103D-03 0.989539D-03 26 -0.170079D-02 -0.356430D-03 0.117815D-02 -0.254504D-01 0.772025D-02 27 -0.186358D-02 0.116252D-02 0.387392D-02 0.899465D-02 0.196935D-01 28 -0.155990D-02 -0.428552D-02 -0.218592D-02 -0.169879D-01 0.251535D-01 29 0.830162D-03 0.393175D-02 0.451919D-02 0.496070D-03 -0.132344D-01 30 0.113384D-02 -0.151628D-02 -0.154065D-02 -0.254865D-01 -0.777438D-02 31 0.681987D-05 0.967116D-03 0.139002D-02 0.238692D-01 -0.445133D-02 32 0.310495D-03 -0.448092D-02 -0.466983D-02 -0.211343D-02 0.100874D-02 11 12 13 14 15 11 0.454862D-01 12 0.165263D-01 0.454644D-01 13 -0.270522D-02 -0.626108D-02 0.476549D-01 14 -0.161880D-01 -0.162155D-01 -0.161956D-01 0.266144D-01 15 -0.684684D-02 -0.921087D-02 0.562130D-02 0.195550D-03 0.982556D-01 16 0.899182D-03 0.891135D-03 -0.118671D-01 0.251411D-02 -0.349517D-01 17 0.826837D-03 0.264840D-02 0.191942D-02 -0.358867D-04 -0.475579D-01 18 -0.927571D-02 -0.685246D-02 0.574402D-02 0.214970D-03 -0.547340D-03 19 0.811474D-03 0.897780D-03 -0.994877D-02 0.253198D-02 0.199474D-02 20 0.269495D-02 0.816350D-03 -0.354085D-03 -0.562982D-04 -0.843062D-03 21 -0.609382D-02 -0.241096D-01 0.196801D-01 0.148787D-02 0.126928D-01 22 0.157550D-02 -0.162272D-01 0.251885D-01 -0.252678D-02 0.349037D-02 23 -0.713245D-02 0.783406D-02 -0.449175D-02 -0.221270D-02 0.597606D-02 24 0.536876D-03 0.157165D-01 0.101666D-02 -0.622735D-02 -0.322634D-02 25 0.666493D-02 -0.254604D-02 -0.132171D-01 0.582302D-02 0.519167D-02 26 0.143343D-01 0.533644D-02 -0.770868D-02 0.180837D-02 -0.401074D-02 27 -0.241219D-01 -0.609483D-02 0.107842D-02 0.145710D-02 0.437769D-02 28 -0.161617D-01 0.155990D-02 0.778642D-02 -0.255255D-02 0.383090D-02 29 -0.253845D-02 0.666577D-02 0.102121D-02 0.581223D-02 -0.291327D-02 30 0.542168D-02 0.143205D-01 0.772922D-02 0.180259D-02 -0.346006D-02 31 0.773761D-02 -0.713657D-02 -0.141572D-01 -0.217450D-02 0.283935D-03 32 0.156977D-01 0.518166D-03 -0.744915D-02 -0.618415D-02 -0.262853D-03 16 17 18 19 20 16 0.929470D-01 17 -0.395136D-01 0.664686D-01 18 0.187515D-02 -0.782008D-03 0.985396D-01 19 -0.841757D-05 -0.107133D-02 -0.347337D-01 0.926273D-01 20 -0.101434D-02 0.120684D-02 -0.477482D-01 -0.394331D-01 0.664521D-01 21 -0.166671D-02 -0.368798D-02 0.432756D-02 -0.272864D-02 -0.872562D-03 22 -0.124122D-01 0.319830D-02 0.383798D-02 -0.376899D-02 -0.332683D-03 23 0.707686D-02 -0.361159D-02 0.277399D-03 0.574059D-02 -0.248964D-02 24 -0.366868D-02 0.327469D-02 -0.212175D-03 0.470025D-02 -0.194976D-02 25 0.232288D-02 -0.328080D-02 -0.295806D-02 -0.896212D-03 0.177915D-02 26 -0.842266D-02 0.360548D-02 -0.344763D-02 -0.193655D-02 0.231903D-02 27 -0.279173D-02 -0.884871D-03 0.128366D-01 -0.172495D-02 -0.368934D-02 28 -0.374608D-02 -0.361508D-03 0.345093D-02 -0.122451D-01 0.310094D-02 29 -0.960623D-03 0.180380D-02 0.529866D-02 0.221730D-02 -0.324844D-02 30 -0.191497D-02 0.232716D-02 -0.408703D-02 -0.830287D-02 0.354184D-02 31 0.565005D-02 -0.244996D-02 0.611657D-02 0.700265D-02 -0.361015D-02 32 0.469571D-02 -0.192660D-02 -0.326912D-02 -0.351751D-02 0.318013D-02 21 22 23 24 25 21 0.263853D-01 22 0.162556D-01 0.234537D-01 23 0.406664D-02 -0.896644D-02 0.221785D-01 24 -0.606304D-02 -0.176839D-02 0.914539D-02 0.134400D-01 25 0.145254D-02 -0.384664D-02 -0.958219D-03 -0.625740D-02 0.146847D-01 26 -0.867714D-02 0.335141D-02 -0.139913D-01 -0.196275D-02 0.938551D-02 27 -0.297754D-03 -0.119237D-02 0.715841D-03 -0.178777D-03 -0.160785D-02 28 -0.122539D-02 -0.832095D-03 -0.358736D-02 -0.319406D-02 0.918977D-03 29 -0.159024D-02 0.938416D-03 0.383442D-02 0.636307D-02 -0.252009D-02 30 -0.251788D-02 0.129869D-02 -0.468781D-03 0.334779D-02 0.674388D-05 31 0.724282D-03 -0.356309D-02 0.380520D-02 -0.482177D-03 0.382500D-02 32 -0.203350D-03 -0.320282D-02 -0.498000D-03 -0.349746D-02 0.635183D-02 26 27 28 29 30 26 0.214141D-01 27 -0.250247D-02 0.264208D-01 28 0.131227D-02 0.162288D-01 0.233663D-01 29 0.857262D-05 0.145647D-02 -0.386836D-02 0.147266D-01 30 0.382331D-02 -0.873555D-02 0.326919D-02 0.940181D-02 0.214066D-01 31 -0.462373D-03 0.412017D-02 -0.893329D-02 -0.957668D-03 -0.140111D-01 32 0.335237D-02 -0.607186D-02 -0.179574D-02 -0.628250D-02 -0.200638D-02 31 32 31 0.221894D-01 32 0.913591D-02 0.134120D-01 Leave Link 716 at Tue Mar 17 18:55:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044644810 RMS 0.011605295 Search for a local minimum. Step number 24 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00536 0.00834 0.01860 0.01916 0.04624 Eigenvalues --- 0.06536 0.07391 0.08879 0.11200 0.11250 Eigenvalues --- 0.13457 0.15523 0.21577 0.30053 0.33999 Eigenvalues --- 0.35052 0.35571 0.35584 0.35928 0.36190 Eigenvalues --- 0.364041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.94155861D-02. Quintic linear search produced a step of -0.17015. Iteration 1 RMS(Cart)= 0.08996369 RMS(Int)= 0.04598424 Iteration 2 RMS(Cart)= 0.07572581 RMS(Int)= 0.01101582 Iteration 3 RMS(Cart)= 0.00281175 RMS(Int)= 0.01086161 Iteration 4 RMS(Cart)= 0.00000455 RMS(Int)= 0.01086161 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.01086161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83207 -0.02042 -0.00024 -0.07218 -0.07242 2.75965 R2 2.83040 -0.01995 -0.00018 -0.07033 -0.07051 2.75989 R3 2.06519 0.00313 0.00144 0.00191 0.00335 2.06854 R4 2.06542 0.00301 0.00142 0.00170 0.00312 2.06855 R5 2.06486 0.00227 0.00001 -0.01171 -0.01170 2.05316 R6 2.07240 -0.00215 -0.00037 -0.02319 -0.02356 2.04884 R7 2.06457 0.00241 0.00000 -0.01138 -0.01138 2.05319 R8 2.07216 -0.00201 -0.00036 -0.02284 -0.02320 2.04896 A1 1.52762 -0.04464 0.01903 -0.35841 -0.33713 1.19049 A2 2.00713 0.01041 -0.00392 0.04932 0.04602 2.05315 A3 1.98607 0.01320 -0.00245 0.09109 0.08190 2.06796 A4 1.98537 0.01329 -0.00240 0.09148 0.08265 2.06802 A5 2.00864 0.01028 -0.00397 0.04771 0.04432 2.05296 A6 1.92334 -0.00646 -0.00346 0.02421 0.00992 1.93327 A7 1.99687 0.00836 0.00577 0.09988 0.08202 2.07889 A8 2.09696 0.00134 0.00304 0.07106 0.05054 2.14750 A9 2.00133 -0.00246 0.00446 0.04298 0.02297 2.02430 A10 1.99774 0.00824 0.00564 0.09928 0.08114 2.07888 A11 2.09720 0.00129 0.00305 0.07185 0.05120 2.14840 A12 1.99820 -0.00223 0.00505 0.04435 0.02477 2.02297 D1 1.38061 0.00240 -0.02435 0.10978 0.08476 1.46537 D2 -1.10694 -0.00786 -0.04964 -0.23307 -0.28708 -1.39402 D3 -2.89315 -0.00307 -0.01826 0.04302 0.02570 -2.86745 D4 0.90249 -0.01333 -0.04354 -0.29984 -0.34614 0.55635 D5 -0.65109 0.00979 -0.02872 0.21021 0.18677 -0.46432 D6 -3.13864 -0.00047 -0.05401 -0.13265 -0.18507 2.95948 D7 1.37549 0.00265 -0.02343 0.11195 0.08769 1.46318 D8 -1.10782 -0.00775 -0.04970 -0.23200 -0.28628 -1.39410 D9 -0.65442 0.00986 -0.02785 0.21021 0.18771 -0.46671 D10 -3.13773 -0.00054 -0.05413 -0.13373 -0.18626 2.95919 D11 -2.89722 -0.00302 -0.01737 0.04383 0.02757 -2.86965 D12 0.90265 -0.01341 -0.04364 -0.30011 -0.34640 0.55625 Item Value Threshold Converged? Maximum Force 0.044645 0.000450 NO RMS Force 0.011605 0.000300 NO Maximum Displacement 0.403063 0.001800 NO RMS Displacement 0.159388 0.001200 NO Predicted change in Energy=-3.440654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:55:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223351 -0.358835 -0.002650 2 6 0 1.098314 0.247778 0.130838 3 6 0 -0.281841 1.096722 -0.107122 4 1 0 -0.420201 -0.954989 -0.899341 5 1 0 -0.676213 -0.823029 0.879195 6 1 0 1.413437 0.620068 1.101687 7 1 0 1.685042 0.579500 -0.718398 8 1 0 -0.079210 1.566438 -1.065659 9 1 0 -0.263715 1.753392 0.755481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460341 0.000000 3 C 1.460473 1.637730 0.000000 4 H 1.094625 2.194038 2.203696 0.000000 5 H 1.094628 2.203545 2.194036 1.801706 0.000000 6 H 2.203835 1.086485 2.135974 3.138016 2.549248 7 H 2.243821 1.084201 2.123630 2.611407 3.177249 8 H 2.203960 2.134721 1.086501 2.549810 3.138220 9 H 2.244525 2.124188 1.084263 3.177774 2.612165 6 7 8 9 6 H 0.000000 7 H 1.840686 0.000000 8 H 2.796605 2.051151 0.000000 9 H 2.053563 2.710718 1.839985 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 20.7119996 19.9183122 12.7341854 Leave Link 202 at Tue Mar 17 18:55:08 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 75.9340020014 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 Tue Mar 17 18:55:11 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= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 18:55:13 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:55:15 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= 0.0000 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= -117.929326820143 Leave Link 401 at Tue Mar 17 18:55:17 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. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950156. IEnd= 111602 IEndB= 111602 NGot= 157286400 MDV= 149071775 LenX= 149071775 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= -117.812545140745 DIIS: error= 1.44D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.812545140745 IErMin= 1 ErrMin= 1.44D-02 ErrMax= 1.44D-02 EMaxC= 1.00D-01 BMatC= 8.20D-02 BMatP= 8.20D-02 IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=6.62D-03 MaxDP=8.49D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.704452939226 Delta-E= 0.108092201518 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 4.27D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.812545140745 IErMin= 1 ErrMin= 1.44D-02 ErrMax= 4.27D-02 EMaxC= 1.00D+00 BMatC= 5.39D-01 BMatP= 8.20D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.831D+00 0.169D+00 Coeff: 0.831D+00 0.169D+00 Gap= 0.348 Goal= None Shift= 0.000 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=4.28D-03 MaxDP=4.54D-02 DE= 1.08D-01 OVMax= 1.05D-01 Cycle 3 Pass 0 IDiag 1: E= -117.858534503025 Delta-E= -0.154081563799 Rises=F Damp=F DIIS: error= 6.20D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.858534503025 IErMin= 3 ErrMin= 6.20D-03 ErrMax= 6.20D-03 EMaxC= 1.00D+00 BMatC= 1.21D-02 BMatP= 8.20D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-01 0.122D+00 0.902D+00 Coeff: -0.238D-01 0.122D+00 0.902D+00 Gap= 0.303 Goal= None Shift= 0.000 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=8.10D-04 MaxDP=1.39D-02 DE=-1.54D-01 OVMax= 1.72D-02 Cycle 4 Pass 0 IDiag 1: E= -117.861629221238 Delta-E= -0.003094718213 Rises=F Damp=F DIIS: error= 2.15D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.861629221238 IErMin= 4 ErrMin= 2.15D-03 ErrMax= 2.15D-03 EMaxC= 1.00D+00 BMatC= 1.45D-03 BMatP= 1.21D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-01 0.545D-01 0.425D+00 0.551D+00 Coeff: -0.310D-01 0.545D-01 0.425D+00 0.551D+00 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=4.94D-03 DE=-3.09D-03 OVMax= 8.04D-03 Cycle 5 Pass 0 IDiag 1: E= -117.861979796981 Delta-E= -0.000350575743 Rises=F Damp=F DIIS: error= 4.14D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.861979796981 IErMin= 5 ErrMin= 4.14D-04 ErrMax= 4.14D-04 EMaxC= 1.00D+00 BMatC= 5.11D-05 BMatP= 1.45D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-02 0.711D-02 0.603D-01 0.188D+00 0.749D+00 Coeff: -0.472D-02 0.711D-02 0.603D-01 0.188D+00 0.749D+00 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=5.76D-05 MaxDP=8.90D-04 DE=-3.51D-04 OVMax= 1.25D-03 Cycle 6 Pass 0 IDiag 1: E= -117.861992607272 Delta-E= -0.000012810291 Rises=F Damp=F DIIS: error= 6.72D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.861992607272 IErMin= 6 ErrMin= 6.72D-05 ErrMax= 6.72D-05 EMaxC= 1.00D+00 BMatC= 1.34D-06 BMatP= 5.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-04-0.861D-03-0.515D-02 0.281D-01 0.212D+00 0.766D+00 Coeff: -0.360D-04-0.861D-03-0.515D-02 0.281D-01 0.212D+00 0.766D+00 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=6.87D-06 MaxDP=8.83D-05 DE=-1.28D-05 OVMax= 2.02D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.862030777184 Delta-E= -0.000038169913 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.862030777184 IErMin= 1 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D+00 BMatC= 4.91D-08 BMatP= 4.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=6.87D-06 MaxDP=8.83D-05 DE=-3.82D-05 OVMax= 7.77D-05 Cycle 8 Pass 1 IDiag 1: E= -117.862030785975 Delta-E= -0.000000008791 Rises=F Damp=F DIIS: error= 6.59D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.862030785975 IErMin= 2 ErrMin= 6.59D-06 ErrMax= 6.59D-06 EMaxC= 1.00D+00 BMatC= 2.40D-08 BMatP= 4.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.380D+00 0.620D+00 Coeff: 0.380D+00 0.620D+00 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=3.12D-05 DE=-8.79D-09 OVMax= 5.44D-05 Cycle 9 Pass 1 IDiag 1: E= -117.862030790085 Delta-E= -0.000000004110 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.862030790085 IErMin= 3 ErrMin= 4.98D-06 ErrMax= 4.98D-06 EMaxC= 1.00D+00 BMatC= 7.95D-09 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-01 0.360D+00 0.609D+00 Coeff: 0.303D-01 0.360D+00 0.609D+00 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=6.09D-07 MaxDP=1.47D-05 DE=-4.11D-09 OVMax= 2.55D-05 Cycle 10 Pass 1 IDiag 1: E= -117.862030792111 Delta-E= -0.000000002027 Rises=F Damp=F DIIS: error= 9.38D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.862030792111 IErMin= 4 ErrMin= 9.38D-07 ErrMax= 9.38D-07 EMaxC= 1.00D+00 BMatC= 4.03D-10 BMatP= 7.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.123D+00 0.289D+00 0.600D+00 Coeff: -0.118D-01 0.123D+00 0.289D+00 0.600D+00 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.55D-06 DE=-2.03D-09 OVMax= 5.09D-06 Cycle 11 Pass 1 IDiag 1: E= -117.862030792213 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.862030792213 IErMin= 5 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D+00 BMatC= 2.43D-11 BMatP= 4.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-02 0.450D-01 0.119D+00 0.308D+00 0.535D+00 Coeff: -0.678D-02 0.450D-01 0.119D+00 0.308D+00 0.535D+00 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=5.48D-07 DE=-1.02D-10 OVMax= 6.50D-07 Cycle 12 Pass 1 IDiag 1: E= -117.862030792219 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.23D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.862030792219 IErMin= 6 ErrMin= 2.23D-08 ErrMax= 2.23D-08 EMaxC= 1.00D+00 BMatC= 1.82D-13 BMatP= 2.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.792D-03 0.137D-02 0.713D-02 0.297D-01 0.994D-01 0.863D+00 Coeff: -0.792D-03 0.137D-02 0.713D-02 0.297D-01 0.994D-01 0.863D+00 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=4.01D-08 DE=-6.48D-12 OVMax= 8.14D-08 SCF Done: E(UB+HF-LYP) = -117.862030792 A.U. after 12 cycles Convg = 0.3478D-08 -V/T = 2.0077 S**2 = 0.0000 KE= 1.169655672778D+02 PE=-4.240131890632D+02 EE= 1.132515889917D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 18:55:35 2009, MaxMem= 157286400 cpu: 15.2 (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 Tue Mar 17 18:55:37 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 Tue Mar 17 18:55:39 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 Tue Mar 17 18:55:40 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 Tue Mar 17 18:56:42 2009, MaxMem= 157286400 cpu: 60.2 (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. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.88D-15 Conv= 1.00D-12. Inverted reduced A of dimension 148 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 32.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 18:57:36 2009, MaxMem= 157286400 cpu: 51.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 18:57:38 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 Tue Mar 17 18:57:40 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 Tue Mar 17 18:58:32 2009, MaxMem= 157286400 cpu: 50.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 5.30242741D-02 8.54709710D-02 1.51982752D-03 Polarizability= 3.40040020D+01-1.31939100D+00 3.26869321D+01 7.89220921D-01-4.59297642D-01 3.00078763D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017897749 -0.029049157 -0.000438907 2 6 -0.002593118 0.036736025 0.003326425 3 6 0.034051498 0.014553535 -0.002546566 4 1 -0.001025983 0.002377131 -0.001401626 5 1 0.002557463 0.000158057 0.001433076 6 1 0.012255316 -0.013929915 0.003823575 7 1 0.012692227 -0.018317143 -0.001936251 8 1 -0.018005707 0.004619272 -0.004006436 9 1 -0.022033947 0.002852195 0.001746709 ------------------------------------------------------------------- Cartesian Forces: Max 0.036736025 RMS 0.014458462 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.400633D+00 2 0.201366D+00 0.604158D+00 3 -0.443762D-01 0.286978D-01 0.620647D+00 4 -0.243972D+00 -0.143712D+00 -0.126646D-01 0.530884D+00 5 -0.107784D+00 -0.514525D-01 -0.147980D-01 0.214262D+00 0.215924D+00 6 -0.169316D-01 -0.202952D-01 -0.785858D-01 -0.368633D-01 0.413638D-01 7 0.103825D-01 0.215210D-01 0.897831D-02 -0.628846D-01 -0.204563D-01 8 -0.143530D-01 -0.306587D+00 0.131367D-01 0.628596D-01 -0.416257D-01 9 0.114625D-01 0.197257D-01 -0.774430D-01 -0.591365D-02 -0.370840D-02 10 -0.491214D-01 -0.268203D-01 -0.367355D-01 -0.634192D-02 -0.143614D-01 11 -0.276453D-01 -0.122151D+00 -0.121739D+00 -0.233053D-02 -0.172600D-02 12 -0.391009D-01 -0.125629D+00 -0.244455D+00 0.112075D-02 -0.421215D-03 13 -0.874244D-01 -0.490343D-01 0.927418D-01 -0.125297D-01 -0.987649D-02 14 -0.482011D-01 -0.899724D-01 0.906277D-01 -0.169553D-02 -0.178956D-02 15 0.951559D-01 0.944577D-01 -0.238413D+00 -0.471379D-02 -0.300096D-02 16 -0.757605D-02 -0.122460D-02 -0.155296D-01 -0.615125D-01 -0.413819D-01 17 -0.501262D-03 -0.928932D-02 -0.216526D-01 -0.543681D-01 -0.577939D-01 18 0.275245D-02 0.172538D-02 0.384613D-02 -0.749727D-01 -0.905137D-01 19 -0.795955D-02 0.246657D-02 0.996326D-02 -0.121279D+00 -0.644568D-01 20 -0.437667D-02 -0.738926D-02 0.210312D-01 -0.795448D-01 -0.474908D-01 21 -0.616786D-02 -0.654842D-03 0.522272D-02 0.136046D+00 0.655859D-01 22 -0.841699D-02 -0.103230D-02 0.120450D-01 -0.830706D-02 0.191234D-01 23 -0.182279D-02 -0.901188D-02 0.233539D-01 0.113265D-02 -0.593763D-02 24 -0.490364D-03 -0.352775D-02 0.442508D-02 0.109697D-03 0.380263D-02 25 -0.654507D-02 -0.353039D-02 -0.144226D-01 -0.140577D-01 0.249314D-01 26 0.331780D-02 -0.830416D-02 -0.186575D-01 0.339639D-02 -0.810764D-02 27 -0.230394D-02 0.549983D-02 0.475585D-02 -0.214807D-02 0.168994D-02 6 7 8 9 10 6 0.666159D+00 7 -0.916353D-04 0.108824D+00 8 0.766186D-02 -0.404964D-03 0.638871D+00 9 -0.426326D-01 -0.615133D-01 0.137640D-01 0.664739D+00 10 -0.294253D-01 0.517487D-03 0.465914D-02 0.139820D-01 0.530319D-01 11 0.863359D-03 -0.283865D-02 -0.146634D-01 -0.241724D-01 0.317035D-01 12 -0.217753D-02 0.401012D-03 0.521263D-02 0.543947D-02 0.424563D-01 13 0.274640D-01 0.422755D-02 0.330507D-02 -0.140024D-01 0.262695D-02 14 -0.165735D-02 -0.942218D-02 -0.126538D-01 0.254878D-01 0.699071D-02 15 0.563576D-02 0.774912D-03 -0.970262D-03 -0.185298D-02 0.972197D-02 16 -0.635994D-01 -0.143085D-01 -0.172867D-02 -0.159561D-01 -0.239524D-02 17 -0.101547D+00 0.156870D-01 0.533317D-04 0.185615D-01 -0.567965D-02 18 -0.296096D+00 -0.308267D-02 -0.180612D-02 -0.489034D-02 0.785625D-03 19 0.126262D+00 -0.209371D-01 -0.382218D-03 0.116143D-01 0.779565D-03 20 0.726998D-01 0.218486D-01 -0.111684D-02 -0.122895D-01 0.197562D-02 21 -0.247317D+00 -0.217104D-02 0.120960D-02 -0.113853D-03 0.747797D-03 22 -0.232920D-01 -0.211933D-01 -0.360895D-01 0.648219D-01 0.240782D-03 23 0.580964D-02 -0.228112D-01 -0.103802D+00 0.106456D+00 -0.125192D-02 24 -0.502342D-02 0.502041D-01 0.111269D+00 -0.290065D+00 -0.884115D-03 25 0.164768D-01 -0.462835D-02 -0.178655D-01 -0.449538D-02 0.661831D-03 26 -0.489890D-02 -0.312332D-02 -0.158476D+00 -0.143825D+00 0.278434D-02 27 0.382521D-04 0.650027D-02 -0.149478D+00 -0.253180D+00 -0.648820D-03 11 12 13 14 15 11 0.132304D+00 12 0.132790D+00 0.254902D+00 13 0.296168D-02 -0.498348D-02 0.928155D-01 14 0.776800D-02 -0.130185D-01 0.539864D-01 0.991270D-01 15 0.109134D-01 -0.176368D-01 -0.999560D-01 -0.100664D+00 0.248392D+00 16 0.131142D-02 -0.340466D-03 0.107617D-02 -0.853521D-03 -0.225989D-03 17 -0.513747D-03 -0.223614D-03 0.193827D-02 0.549004D-03 0.576813D-03 18 0.481102D-03 0.110449D-02 -0.756907D-03 0.565724D-03 0.890086D-03 19 -0.464695D-03 0.292254D-03 -0.162707D-02 0.162046D-02 -0.791441D-03 20 0.556986D-03 0.808924D-04 -0.534525D-02 -0.640747D-03 -0.134309D-02 21 -0.604066D-03 0.117867D-02 -0.134407D-02 0.107165D-03 0.717882D-03 22 0.151770D-02 -0.595898D-03 0.862007D-03 -0.400022D-02 -0.451579D-04 23 0.139608D-02 -0.640253D-04 0.297050D-02 -0.376293D-02 0.340146D-03 24 0.447883D-03 0.877856D-03 -0.119583D-04 -0.107220D-02 0.109201D-02 25 -0.421511D-02 0.750460D-03 -0.269456D-04 0.157497D-02 0.796269D-04 26 -0.297088D-02 0.127215D-02 -0.905815D-03 0.137539D-02 -0.310101D-03 27 0.101954D-02 0.766388D-03 0.848956D-03 -0.376623D-03 0.117461D-02 16 17 18 19 20 16 0.791921D-01 17 0.358562D-01 0.666703D-01 18 0.830557D-01 0.956315D-01 0.306206D+00 19 0.774871D-02 0.322065D-02 -0.890790D-02 0.145057D+00 20 0.620171D-02 -0.485078D-03 -0.590525D-02 0.560128D-01 0.558221D-01 21 0.155568D-01 0.589846D-02 -0.140318D-01 -0.139287D+00 -0.729239D-01 22 -0.210105D-02 0.320224D-02 -0.648201D-03 -0.541235D-04 0.765325D-03 23 0.483682D-03 -0.228716D-03 0.131550D-03 0.141352D-02 0.945492D-03 24 -0.446949D-03 0.549982D-03 0.413361D-03 0.117027D-02 -0.144907D-02 25 -0.123646D-03 0.644675D-03 0.177455D-02 -0.172892D-02 0.246264D-02 26 0.133571D-02 0.103805D-02 -0.310190D-03 0.569756D-03 -0.201826D-03 27 -0.251405D-02 0.220491D-02 0.255771D-02 -0.316234D-03 0.988881D-04 21 22 23 24 25 21 0.251563D+00 22 -0.317165D-02 0.416367D-01 23 0.115124D-02 0.187183D-01 0.110436D+00 24 0.254873D-02 -0.510386D-01 -0.121105D+00 0.299884D+00 25 -0.208741D-03 -0.266705D-02 0.116719D-02 0.138784D-02 0.291159D-01 26 0.230378D-03 -0.220505D-02 0.996506D-02 0.110841D-01 -0.516980D-02 27 0.231972D-03 0.192444D-02 -0.160735D-01 -0.141525D-01 -0.134255D-02 26 27 26 0.165682D+00 27 0.155415D+00 0.257808D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.418459D+00 2 0.447690D-01 0.418339D+00 3 0.358273D-02 0.205338D-02 0.349210D+00 4 0.202783D-02 0.356554D-02 0.242438D-02 0.349272D+00 5 0.283890D-02 -0.142756D-02 -0.665097D-03 0.437089D-03 0.367692D+00 6 0.162400D-02 -0.127901D-02 0.307241D-03 -0.769085D-03 0.111404D-02 7 -0.146371D-02 0.281093D-02 0.437536D-03 -0.669676D-03 -0.333609D-03 8 -0.124287D-02 0.150003D-02 -0.781327D-03 0.316608D-03 0.217268D-02 9 0.140800D+00 0.140927D+00 -0.475434D-02 -0.478205D-02 -0.231563D-02 10 -0.269947D-01 -0.368500D-01 0.225300D-02 -0.335908D-02 0.300923D-02 11 -0.267567D-01 -0.347465D-01 -0.354620D-02 0.201549D-02 -0.129831D-02 12 -0.346961D-01 -0.267461D-01 0.200910D-02 -0.354819D-02 0.122730D-02 13 -0.368482D-01 -0.270656D-01 -0.337126D-02 0.228676D-02 -0.656163D-03 14 0.153175D-01 0.153337D-01 0.394038D-02 0.392097D-02 -0.401623D-03 15 0.175864D-01 0.133904D-02 0.177668D-02 -0.143107D-02 0.136648D-02 16 0.157885D-01 0.241622D-02 -0.176244D-02 0.128276D-02 -0.941495D-02 17 -0.258908D-01 -0.317321D-02 -0.148539D-03 0.154607D-04 0.760850D-02 18 0.146782D-02 0.176304D-01 -0.143494D-02 0.176628D-02 0.119257D-02 19 0.234018D-02 0.157798D-01 0.128133D-02 -0.175436D-02 -0.192917D-02 20 -0.320091D-02 -0.258749D-01 0.184284D-04 -0.145029D-03 0.461015D-03 21 0.137606D-01 0.208664D-02 -0.263790D-02 0.214945D-02 -0.143716D-02 22 -0.139703D-01 0.121128D-03 -0.206725D-02 0.272965D-02 -0.840147D-03 23 0.367480D-01 0.364538D-01 -0.274787D-02 -0.312113D-02 -0.162811D-02 24 0.901710D-02 0.344883D-01 -0.217722D-02 -0.254093D-02 -0.103110D-02 25 -0.997885D-02 -0.348350D-01 0.252109D-02 0.200263D-02 0.283430D-04 26 -0.377097D-01 -0.368006D-01 0.309174D-02 0.258283D-02 0.625354D-03 27 0.218638D-02 0.138217D-01 0.213604D-02 -0.262668D-02 0.145517D-02 28 0.137728D-03 -0.138952D-01 0.272237D-02 -0.206549D-02 0.252429D-02 29 -0.347509D-01 -0.996797D-02 0.201489D-02 0.253024D-02 -0.765086D-03 30 -0.367995D-01 -0.376848D-01 0.260122D-02 0.309143D-02 0.304036D-03 31 0.364599D-01 0.367882D-01 -0.311647D-02 -0.274717D-02 -0.828272D-03 32 0.344112D-01 0.907138D-02 -0.253013D-02 -0.218599D-02 0.240850D-03 6 7 8 9 10 6 0.373600D+00 7 0.219638D-02 0.367650D+00 8 -0.229053D-03 0.112114D-02 0.373557D+00 9 -0.171027D-02 -0.241364D-02 -0.179590D-02 0.521925D+00 10 -0.146939D-02 -0.680459D-03 0.896041D-03 -0.135328D+00 0.696171D-01 11 0.290198D-02 0.129287D-02 -0.607034D-03 -0.128320D+00 0.102002D-01 12 -0.632410D-03 -0.127905D-02 0.292788D-02 -0.128300D+00 0.379829D-01 13 0.874860D-03 0.304427D-02 -0.145949D-02 -0.135425D+00 0.333594D-01 14 -0.277753D-03 -0.417143D-03 -0.290983D-03 0.975379D-01 -0.347598D-01 15 -0.860526D-02 0.123063D-02 -0.175829D-02 0.143046D-01 0.186872D-02 16 0.231779D-03 -0.202409D-02 0.948411D-03 0.232917D-01 -0.102520D-01 17 0.790520D-02 0.516084D-03 0.468527D-03 -0.211149D-01 0.420198D-02 18 -0.172224D-02 0.125453D-02 -0.859414D-02 0.146558D-01 0.762171D-02 19 0.983509D-03 -0.941385D-02 0.129130D-03 0.231381D-01 -0.172038D-01 20 0.400354D-03 0.769021D-02 0.799503D-02 -0.211863D-01 0.561880D-02 21 0.411830D-03 0.144626D-02 -0.295146D-02 0.341847D-01 -0.804531D-02 22 0.121281D-02 0.252193D-02 -0.155675D-02 -0.324651D-01 0.898036D-02 23 -0.681511D-03 -0.850039D-03 -0.507961D-03 0.127568D+00 -0.344819D-01 24 0.119470D-03 0.225632D-03 0.886751D-03 0.609179D-01 -0.174563D-01 25 0.780520D-03 -0.757751D-03 -0.623357D-03 -0.616759D-01 0.136896D-01 26 0.158150D-02 0.317920D-03 0.771355D-03 -0.128326D+00 0.307152D-01 27 -0.294314D-02 -0.153986D-02 0.400199D-03 0.343491D-01 0.204434D-01 28 -0.155965D-02 -0.853848D-03 0.117312D-02 -0.323488D-01 0.361159D-01 29 -0.645874D-03 0.000000D+00 0.786585D-03 -0.616167D-01 0.634393D-02 30 0.737618D-03 0.686456D-03 0.155950D-02 -0.128315D+00 0.220165D-01 31 -0.490038D-03 -0.170259D-02 -0.700096D-03 0.127623D+00 -0.298899D-01 32 0.893454D-03 -0.101658D-02 0.728235D-04 0.609254D-01 -0.142174D-01 11 12 13 14 15 11 0.662994D-01 12 0.302565D-01 0.662838D-01 13 0.380096D-01 0.102133D-01 0.696850D-01 14 -0.336274D-01 -0.336184D-01 -0.347808D-01 0.429806D-01 15 -0.809819D-02 -0.149827D-01 0.772320D-02 0.196334D-02 0.839057D-01 16 -0.672448D-03 0.568312D-02 -0.172812D-01 0.377932D-02 -0.406554D-01 17 0.466343D-02 0.520079D-02 0.562526D-02 -0.287988D-02 -0.399453D-01 18 -0.150485D-01 -0.819430D-02 0.177995D-02 0.202705D-02 -0.452415D-02 19 0.568839D-02 -0.601683D-03 -0.102524D-01 0.375252D-02 0.623938D-02 20 0.523566D-02 0.465636D-02 0.425581D-02 -0.289553D-02 -0.147839D-02 21 -0.948792D-02 -0.372068D-01 0.205048D-01 0.603616D-02 0.205034D-01 22 0.728007D-02 -0.204715D-01 0.361640D-01 -0.566338D-02 0.119353D-01 23 -0.288170D-01 -0.212396D-01 -0.298830D-01 0.144947D-01 0.863720D-02 24 -0.120490D-01 -0.450433D-02 -0.142238D-01 0.279518D-02 0.691025D-04 25 0.163785D-01 0.128273D-01 0.637622D-02 -0.305065D-02 0.359424D-02 26 0.331465D-01 0.295627D-01 0.220354D-01 -0.147502D-01 -0.497385D-02 27 -0.372296D-01 -0.951735D-02 -0.809453D-02 0.606316D-02 0.600786D-02 28 -0.205062D-01 0.727300D-02 0.895145D-02 -0.564229D-02 0.531590D-02 29 0.128278D-01 0.163629D-01 0.136871D-01 -0.304415D-02 -0.564987D-02 30 0.295513D-01 0.331532D-01 0.307331D-01 -0.147496D-01 -0.634183D-02 31 -0.212356D-01 -0.288123D-01 -0.345311D-01 0.144978D-01 0.760347D-03 32 -0.451218D-02 -0.120219D-01 -0.174851D-01 0.279231D-02 0.683839D-04 16 17 18 19 20 16 0.809391D-01 17 -0.361537D-01 0.702837D-01 18 0.630804D-02 -0.154499D-02 0.837582D-01 19 -0.412326D-02 -0.173378D-02 -0.404101D-01 0.807429D-01 20 -0.179320D-02 0.283555D-02 -0.399949D-01 -0.361745D-01 0.702994D-01 21 -0.104504D-01 -0.672690D-02 0.603680D-02 -0.436599D-02 -0.113921D-02 22 -0.214866D-01 0.691716D-02 0.533738D-02 -0.578607D-02 0.264159D-03 23 0.777394D-02 -0.102110D-01 0.846958D-03 0.810674D-02 -0.559231D-02 24 -0.326226D-02 0.343309D-02 0.147539D-03 0.668666D-02 -0.418894D-02 25 -0.569462D-03 -0.313663D-02 -0.568506D-02 -0.114760D-02 0.419743D-02 26 -0.116057D-01 0.105074D-01 -0.638448D-02 -0.256768D-02 0.560080D-02 27 -0.428730D-02 -0.119096D-02 0.205395D-01 -0.104361D-01 -0.676629D-02 28 -0.572654D-02 0.228486D-03 0.118950D-01 -0.214215D-01 0.687157D-02 29 -0.113781D-02 0.416949D-02 0.357623D-02 -0.563495D-03 -0.313948D-02 30 -0.257705D-02 0.558894D-02 -0.506834D-02 -0.115490D-01 0.104984D-01 31 0.817923D-02 -0.560408D-02 0.875671D-02 0.772699D-02 -0.102466D-01 32 0.673999D-02 -0.418464D-02 0.112135D-03 -0.325848D-02 0.339129D-02 21 22 23 24 25 21 0.402827D-01 22 0.270036D-01 0.368841D-01 23 0.130845D-01 -0.116588D-01 0.478608D-01 24 -0.194592D-03 -0.177834D-02 0.231175D-01 0.215337D-01 25 -0.296969D-03 0.645802D-03 -0.135068D-01 -0.125641D-01 0.224645D-01 26 -0.135761D-01 0.105263D-01 -0.382501D-01 -0.141478D-01 0.234073D-01 27 0.700633D-02 0.487518D-02 0.541525D-02 0.328410D-02 -0.668203D-02 28 0.487215D-02 0.553680D-02 -0.783951D-02 -0.717486D-02 0.380845D-02 29 -0.665965D-02 0.383893D-02 -0.141513D-01 -0.365272D-02 0.680636D-02 30 -0.879383D-02 0.450055D-02 -0.274061D-01 -0.141117D-01 0.172968D-01 31 0.535898D-02 -0.788220D-02 0.304294D-01 0.171882D-01 -0.141731D-01 32 0.322480D-02 -0.722058D-02 0.171747D-01 0.672927D-02 -0.368266D-02 26 27 28 29 30 26 0.475096D-01 27 -0.881318D-02 0.402233D-01 28 0.447309D-02 0.269977D-01 0.368896D-01 29 0.173049D-01 -0.362360D-03 0.643667D-03 0.224071D-01 30 0.305912D-01 -0.135879D-01 0.105356D-01 0.234132D-01 0.475367D-01 31 -0.274143D-01 0.130717D-01 -0.116420D-01 -0.135340D-01 -0.382477D-01 32 -0.141281D-01 -0.153924D-03 -0.175008D-02 -0.125280D-01 -0.141242D-01 31 32 31 0.478588D-01 32 0.231452D-01 0.215490D-01 Leave Link 716 at Tue Mar 17 18:58:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038714918 RMS 0.012806066 Search for a local minimum. Step number 25 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 8.64D-01 RLast= 8.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00982 0.01373 0.02214 0.02630 0.03967 Eigenvalues --- 0.06264 0.06580 0.09836 0.10686 0.11169 Eigenvalues --- 0.15109 0.17296 0.33614 0.34721 0.35584 Eigenvalues --- 0.36695 0.36757 0.37438 0.37575 0.38376 Eigenvalues --- 0.968861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.76314828D-02. Quintic linear search produced a step of 0.05151. Iteration 1 RMS(Cart)= 0.08771566 RMS(Int)= 0.03037046 Iteration 2 RMS(Cart)= 0.02148412 RMS(Int)= 0.01248854 Iteration 3 RMS(Cart)= 0.00075958 RMS(Int)= 0.01247264 Iteration 4 RMS(Cart)= 0.00000582 RMS(Int)= 0.01247264 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.01247264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75965 0.02259 -0.00373 0.04360 0.03987 2.79951 R2 2.75989 0.02252 -0.00363 0.04350 0.03987 2.79976 R3 2.06854 0.00004 0.00017 -0.00108 -0.00091 2.06764 R4 2.06855 0.00003 0.00016 -0.00110 -0.00094 2.06761 R5 2.05316 0.00221 -0.00060 0.00553 0.00493 2.05809 R6 2.04884 0.00278 -0.00121 0.01073 0.00952 2.05836 R7 2.05319 0.00217 -0.00059 0.00553 0.00494 2.05813 R8 2.04896 0.00274 -0.00119 0.01049 0.00930 2.05826 A1 1.19049 0.03871 -0.01737 -0.06266 -0.08001 1.11048 A2 2.05315 -0.00964 0.00237 0.00391 0.00620 2.05935 A3 2.06796 -0.01042 0.00422 0.00789 0.01128 2.07924 A4 2.06802 -0.01037 0.00426 0.00810 0.01153 2.07955 A5 2.05296 -0.00969 0.00228 0.00421 0.00640 2.05936 A6 1.93327 0.00787 0.00051 0.01370 0.01307 1.94634 A7 2.07889 0.00734 0.00422 0.04709 0.02275 2.10164 A8 2.14750 0.00196 0.00260 -0.01436 -0.04032 2.10718 A9 2.02430 -0.00354 0.00118 0.06626 0.03849 2.06280 A10 2.07888 0.00738 0.00418 0.04721 0.02274 2.10162 A11 2.14840 0.00184 0.00264 -0.01462 -0.04063 2.10778 A12 2.02297 -0.00343 0.00128 0.06717 0.03942 2.06239 D1 1.46537 0.01168 0.00437 0.19187 0.19465 1.66002 D2 -1.39402 -0.01226 -0.01479 -0.23967 -0.25336 -1.64738 D3 -2.86745 0.01755 0.00132 0.17499 0.17495 -2.69250 D4 0.55635 -0.00640 -0.01783 -0.25655 -0.27307 0.28328 D5 -0.46432 0.00396 0.00962 0.21567 0.22421 -0.24010 D6 2.95948 -0.01998 -0.00953 -0.21587 -0.22380 2.73568 D7 1.46318 0.01178 0.00452 0.19349 0.19642 1.65961 D8 -1.39410 -0.01219 -0.01475 -0.23883 -0.25250 -1.64660 D9 -0.46671 0.00401 0.00967 0.21769 0.22630 -0.24041 D10 2.95919 -0.01996 -0.00959 -0.21464 -0.22262 2.73657 D11 -2.86965 0.01758 0.00142 0.17632 0.17638 -2.69327 D12 0.55625 -0.00639 -0.01784 -0.25601 -0.27254 0.28371 Item Value Threshold Converged? Maximum Force 0.038715 0.000450 NO RMS Force 0.012806 0.000300 NO Maximum Displacement 0.284255 0.001800 NO RMS Displacement 0.094075 0.001200 NO Predicted change in Energy=-2.475724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 18:58:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216683 -0.347754 -0.002583 2 6 0 1.098233 0.321153 0.132397 3 6 0 -0.216252 1.130126 -0.107071 4 1 0 -0.398994 -0.945473 -0.900720 5 1 0 -0.677414 -0.799981 0.880785 6 1 0 1.496275 0.561050 1.117353 7 1 0 1.751686 0.443515 -0.730427 8 1 0 -0.170453 1.613938 -1.081752 9 1 0 -0.414136 1.750470 0.766049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481439 0.000000 3 C 1.481569 1.561940 0.000000 4 H 1.094146 2.216610 2.229660 0.000000 5 H 1.094130 2.229338 2.216719 1.808990 0.000000 6 H 2.239287 1.089094 2.180782 3.151868 2.575518 7 H 2.242842 1.089237 2.175497 2.565875 3.169039 8 H 2.239414 2.180600 1.089117 2.575963 3.152073 9 H 2.243284 2.175253 1.089184 3.169614 2.566569 6 7 8 9 6 H 0.000000 7 H 1.869047 0.000000 8 H 2.953407 2.277704 0.000000 9 H 2.277675 2.939108 1.868795 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 20.1994180 20.1862046 12.7239801 Leave Link 202 at Tue Mar 17 18:58:36 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 75.7650780158 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 Tue Mar 17 18:58:38 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= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 18:58:40 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 18:58:41 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= 0.0000 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= -117.954828737131 Leave Link 401 at Tue Mar 17 18:58:43 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. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950156. IEnd= 111602 IEndB= 111602 NGot= 157286400 MDV= 149071775 LenX= 149071775 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= -117.875394730897 DIIS: error= 1.19D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.875394730897 IErMin= 1 ErrMin= 1.19D-02 ErrMax= 1.19D-02 EMaxC= 1.00D-01 BMatC= 2.46D-02 BMatP= 2.46D-02 IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.19D-03 MaxDP=7.17D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.726546607132 Delta-E= 0.148848123765 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 5.05D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.875394730897 IErMin= 1 ErrMin= 1.19D-02 ErrMax= 5.05D-02 EMaxC= 1.00D+00 BMatC= 5.48D-01 BMatP= 2.46D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.954D+00 0.465D-01 Coeff: 0.954D+00 0.465D-01 Gap= 0.407 Goal= None Shift= 0.000 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=2.08D-03 MaxDP=2.82D-02 DE= 1.49D-01 OVMax= 9.75D-02 Cycle 3 Pass 0 IDiag 1: E= -117.886229021358 Delta-E= -0.159682414226 Rises=F Damp=F DIIS: error= 2.95D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.886229021358 IErMin= 3 ErrMin= 2.95D-03 ErrMax= 2.95D-03 EMaxC= 1.00D+00 BMatC= 1.72D-03 BMatP= 2.46D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-01 0.432D-01 0.984D+00 Coeff: -0.268D-01 0.432D-01 0.984D+00 Gap= 0.329 Goal= None Shift= 0.000 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.36D-04 MaxDP=6.36D-03 DE=-1.60D-01 OVMax= 1.03D-02 Cycle 4 Pass 0 IDiag 1: E= -117.886561057733 Delta-E= -0.000332036375 Rises=F Damp=F DIIS: error= 1.62D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.886561057733 IErMin= 4 ErrMin= 1.62D-03 ErrMax= 1.62D-03 EMaxC= 1.00D+00 BMatC= 6.63D-04 BMatP= 1.72D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-01 0.212D-01 0.510D+00 0.506D+00 Coeff: -0.371D-01 0.212D-01 0.510D+00 0.506D+00 Gap= 0.330 Goal= None Shift= 0.000 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=3.20D-03 DE=-3.32D-04 OVMax= 5.06D-03 Cycle 5 Pass 0 IDiag 1: E= -117.886721206061 Delta-E= -0.000160148328 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.886721206061 IErMin= 5 ErrMin= 1.97D-04 ErrMax= 1.97D-04 EMaxC= 1.00D+00 BMatC= 1.06D-05 BMatP= 6.63D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-02 0.436D-02 0.115D+00 0.169D+00 0.720D+00 Coeff: -0.833D-02 0.436D-02 0.115D+00 0.169D+00 0.720D+00 Gap= 0.330 Goal= None Shift= 0.000 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=4.15D-04 DE=-1.60D-04 OVMax= 6.84D-04 Cycle 6 Pass 0 IDiag 1: E= -117.886724052660 Delta-E= -0.000002846599 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.886724052660 IErMin= 6 ErrMin= 2.54D-05 ErrMax= 2.54D-05 EMaxC= 1.00D+00 BMatC= 1.83D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.831D-04-0.297D-03-0.623D-02 0.667D-03 0.122D+00 0.883D+00 Coeff: 0.831D-04-0.297D-03-0.623D-02 0.667D-03 0.122D+00 0.883D+00 Gap= 0.330 Goal= None Shift= 0.000 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=3.53D-05 DE=-2.85D-06 OVMax= 7.04D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.886705711322 Delta-E= 0.000018341338 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.886705711322 IErMin= 1 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D+00 BMatC= 3.67D-08 BMatP= 3.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.330 Goal= None Shift= 0.000 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=3.53D-05 DE= 1.83D-05 OVMax= 4.30D-05 Cycle 8 Pass 1 IDiag 1: E= -117.886705722765 Delta-E= -0.000000011443 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.886705722765 IErMin= 2 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D+00 BMatC= 1.54D-09 BMatP= 3.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-01 0.970D+00 Coeff: 0.303D-01 0.970D+00 Gap= 0.330 Goal= None Shift= 0.000 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=5.50D-07 MaxDP=6.83D-06 DE=-1.14D-08 OVMax= 1.31D-05 Cycle 9 Pass 1 IDiag 1: E= -117.886705722811 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.886705722811 IErMin= 2 ErrMin= 2.08D-06 ErrMax= 2.22D-06 EMaxC= 1.00D+00 BMatC= 1.52D-09 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-01 0.506D+00 0.514D+00 Coeff: -0.200D-01 0.506D+00 0.514D+00 Gap= 0.330 Goal= None Shift= 0.000 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=5.06D-06 DE=-4.59D-11 OVMax= 7.61D-06 Cycle 10 Pass 1 IDiag 1: E= -117.886705723195 Delta-E= -0.000000000384 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.886705723195 IErMin= 4 ErrMin= 2.91D-07 ErrMax= 2.91D-07 EMaxC= 1.00D+00 BMatC= 3.22D-11 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.180D+00 0.219D+00 0.611D+00 Coeff: -0.106D-01 0.180D+00 0.219D+00 0.611D+00 Gap= 0.330 Goal= None Shift= 0.000 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=6.38D-07 DE=-3.84D-10 OVMax= 8.80D-07 Cycle 11 Pass 1 IDiag 1: E= -117.886705723202 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 5.03D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.886705723202 IErMin= 5 ErrMin= 5.03D-08 ErrMax= 5.03D-08 EMaxC= 1.00D+00 BMatC= 8.35D-13 BMatP= 3.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.254D-01 0.348D-01 0.171D+00 0.771D+00 Coeff: -0.209D-02 0.254D-01 0.348D-01 0.171D+00 0.771D+00 Gap= 0.330 Goal= None Shift= 0.000 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=8.02D-09 MaxDP=1.79D-07 DE=-7.73D-12 OVMax= 2.68D-07 SCF Done: E(UB+HF-LYP) = -117.886705723 A.U. after 11 cycles Convg = 0.8025D-08 -V/T = 2.0084 S**2 = 0.0000 KE= 1.169026201958D+02 PE=-4.237099584018D+02 EE= 1.131555544670D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 18:58:59 2009, MaxMem= 157286400 cpu: 13.9 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Tue Mar 17 18:59:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 18:59:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Mar 17 18:59:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 19:00:02 2009, MaxMem= 157286400 cpu: 57.0 (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. 9 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.32D-15 Conv= 1.00D-12. Inverted reduced A of dimension 147 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 31.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 19:00:55 2009, MaxMem= 157286400 cpu: 51.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 19:00:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 19:00:59 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 Tue Mar 17 19:01:51 2009, MaxMem= 157286400 cpu: 51.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 2.88022311D-02 4.63925401D-02 7.05427407D-04 Polarizability= 3.20972845D+01-1.35419695D-01 3.19694630D+01 2.00926106D-01-1.03041570D-01 3.05182280D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011104823 -0.018003975 -0.000218843 2 6 -0.004878656 0.025789371 -0.001264589 3 6 0.025286342 0.007217879 0.001630289 4 1 -0.000273922 0.002107071 -0.001284931 5 1 0.001937376 0.000701280 0.001325233 6 1 0.007456529 -0.009951728 0.000527583 7 1 0.007094396 -0.011232297 0.002796194 8 1 -0.012271692 0.002120163 -0.000640138 9 1 -0.013245550 0.001252236 -0.002870798 ------------------------------------------------------------------- Cartesian Forces: Max 0.025789371 RMS 0.009669165 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.373491D+00 2 0.192179D+00 0.567323D+00 3 -0.557378D-01 0.350351D-01 0.624174D+00 4 -0.214974D+00 -0.132644D+00 -0.102885D-01 0.585897D+00 5 -0.885951D-01 -0.570000D-01 -0.137730D-01 0.114976D+00 0.206191D+00 6 -0.135074D-01 -0.198971D-01 -0.765542D-01 -0.205543D-01 0.476540D-01 7 -0.424531D-03 0.204075D-01 0.893650D-02 -0.112616D+00 0.150484D-01 8 -0.235963D-01 -0.272524D+00 0.110336D-01 0.873353D-01 -0.605193D-01 9 0.121798D-01 0.171833D-01 -0.754842D-01 -0.135589D-01 0.221165D-02 10 -0.464019D-01 -0.260439D-01 -0.335386D-01 -0.463193D-02 -0.144128D-01 11 -0.269264D-01 -0.123152D+00 -0.124026D+00 -0.152860D-02 -0.274494D-02 12 -0.357993D-01 -0.127430D+00 -0.246750D+00 0.135986D-02 0.302493D-03 13 -0.883579D-01 -0.501734D-01 0.961828D-01 -0.110031D-01 -0.890709D-02 14 -0.493039D-01 -0.874363D-01 0.889280D-01 -0.891770D-03 -0.320013D-02 15 0.982305D-01 0.924663D-01 -0.240718D+00 -0.423789D-02 -0.325748D-02 16 -0.725997D-02 0.108685D-02 -0.139986D-01 -0.801490D-01 -0.298762D-01 17 -0.297852D-02 -0.598957D-02 -0.228308D-01 -0.364614D-01 -0.410154D-01 18 0.294208D-02 0.181409D-02 0.415204D-02 -0.944293D-01 -0.593778D-01 19 -0.902160D-02 0.312645D-02 0.100494D-01 -0.144764D+00 -0.266803D-01 20 -0.964006D-02 -0.299201D-02 0.222031D-01 -0.335108D-01 -0.301042D-01 21 -0.561960D-02 -0.171944D-03 0.349309D-02 0.143985D+00 0.205678D-01 22 -0.566144D-02 -0.230995D-02 0.138218D-01 -0.542488D-02 0.172802D-01 23 0.170519D-02 -0.816814D-02 0.226213D-01 0.875951D-03 -0.557063D-02 24 -0.367223D-03 -0.373262D-02 0.471424D-02 0.274702D-03 0.231983D-02 25 -0.138960D-02 -0.562813D-02 -0.154271D-01 -0.123341D-01 0.211671D-01 26 0.715623D-02 -0.100608D-01 -0.191913D-01 0.184998D-02 -0.603628D-02 27 -0.232099D-02 0.473291D-02 0.297315D-02 -0.255094D-02 0.335247D-02 6 7 8 9 10 6 0.678361D+00 7 -0.829333D-02 0.193315D+00 8 0.120797D-01 -0.846028D-01 0.600479D+00 9 -0.619378D-01 -0.595487D-01 -0.565856D-02 0.676455D+00 10 -0.281386D-01 -0.101736D-02 0.392202D-02 0.134496D-01 0.496047D-01 11 0.144113D-02 -0.344980D-02 -0.129870D-01 -0.235922D-01 0.307939D-01 12 -0.230792D-02 0.812967D-03 0.492782D-02 0.595668D-02 0.383634D-01 13 0.267335D-01 0.348099D-02 0.284266D-02 -0.139374D-01 0.238049D-02 14 -0.148741D-02 -0.106587D-01 -0.111196D-01 0.241094D-01 0.728107D-02 15 0.614415D-02 0.192449D-03 -0.150057D-02 -0.201010D-02 0.987800D-02 16 -0.877115D-01 -0.126147D-01 -0.261104D-02 -0.156022D-01 -0.224782D-02 17 -0.644311D-01 0.132530D-01 0.143698D-02 0.228126D-01 -0.547042D-02 18 -0.298190D+00 -0.181308D-02 -0.120779D-02 -0.398020D-02 0.711932D-03 19 0.136459D+00 -0.167595D-01 -0.573706D-03 0.122393D-01 0.109357D-02 20 0.237450D-01 0.193069D-01 -0.140324D-02 -0.183596D-01 0.255940D-02 21 -0.243697D+00 -0.400536D-02 0.669122D-03 0.215084D-02 0.361887D-03 22 -0.271791D-01 -0.226994D-01 -0.884210D-02 0.208963D-01 0.300272D-03 23 0.361585D-02 -0.209340D-02 -0.103339D+00 0.111278D+00 -0.156682D-02 24 -0.421713D-02 0.134094D-01 0.115006D+00 -0.293103D+00 -0.694168D-03 25 0.221914D-01 -0.306647D-01 0.261260D-01 0.438823D-01 0.919943D-03 26 -0.272002D-02 0.327888D-01 -0.140024D+00 -0.129985D+00 0.293760D-02 27 0.239924D-02 0.503092D-01 -0.135349D+00 -0.248048D+00 -0.393496D-03 11 12 13 14 15 11 0.132456D+00 12 0.134518D+00 0.256660D+00 13 0.272743D-02 -0.476749D-02 0.930670D-01 14 0.755652D-02 -0.130856D-01 0.549481D-01 0.956620D-01 15 0.107381D-01 -0.172620D-01 -0.103332D+00 -0.979428D-01 0.250177D+00 16 0.137469D-02 -0.324700D-03 0.140075D-02 -0.104410D-02 -0.225580D-03 17 -0.267524D-03 -0.395536D-03 0.236233D-02 0.668801D-03 0.753993D-03 18 0.503457D-03 0.841093D-03 -0.598982D-03 0.429986D-03 0.911997D-03 19 -0.790885D-03 0.496621D-03 -0.189986D-02 0.150732D-02 -0.784041D-03 20 0.565883D-03 0.117208D-03 -0.541934D-02 -0.338223D-03 -0.116291D-02 21 -0.589429D-03 0.131416D-02 -0.876800D-03 0.644469D-04 0.612595D-03 22 0.180302D-02 -0.744950D-03 0.980119D-03 -0.381533D-02 0.125727D-03 23 0.176659D-02 -0.140331D-03 0.301613D-02 -0.348562D-02 0.417363D-03 24 0.380853D-03 0.894488D-03 -0.599500D-04 -0.100323D-02 0.832547D-03 25 -0.400337D-02 0.603616D-03 -0.484746D-04 0.197726D-02 0.152414D-03 26 -0.319357D-02 0.118622D-02 -0.139684D-02 0.169258D-02 -0.512044D-03 27 0.626378D-03 0.653227D-03 0.655895D-03 -0.127872D-04 0.131251D-02 16 17 18 19 20 16 0.921947D-01 17 0.263483D-01 0.464341D-01 18 0.103161D+00 0.609327D-01 0.306319D+00 19 0.947570D-02 0.120795D-02 -0.103794D-01 0.162636D+00 20 0.374766D-02 -0.190863D-02 -0.281506D-02 0.211900D-01 0.356238D-01 21 0.163121D-01 0.190749D-02 -0.124967D-01 -0.148501D+00 -0.233046D-01 22 -0.225329D-02 0.407729D-02 -0.731901D-03 0.156553D-02 -0.229176D-02 23 -0.159189D-03 -0.269821D-03 0.226121D-04 0.110119D-02 0.878353D-03 24 -0.389141D-03 0.683713D-03 0.403564D-03 0.753179D-03 -0.930876D-03 25 0.145368D-02 -0.233852D-02 0.113713D-02 -0.232595D-02 0.405804D-02 26 0.113295D-02 0.910979D-03 -0.302157D-03 -0.879917D-04 -0.321704D-03 27 -0.122190D-02 0.566912D-03 0.203893D-02 -0.333600D-03 0.507822D-03 21 22 23 24 25 21 0.246120D+00 22 -0.109662D-02 0.348122D-01 23 0.805234D-03 -0.123323D-02 0.108964D+00 24 0.204766D-02 -0.108320D-01 -0.123641D+00 0.300982D+00 25 -0.560062D-03 -0.161910D-02 -0.164582D-02 -0.209480D-02 0.460082D-01 26 0.519001D-04 -0.466819D-02 0.922457D-02 0.109167D-01 -0.397125D-01 27 0.455391D-03 0.574077D-02 -0.149800D-01 -0.125544D-01 -0.498849D-01 26 27 26 0.147808D+00 27 0.140556D+00 0.250769D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.392233D+00 2 0.492317D-01 0.391983D+00 3 0.245604D-02 0.178929D-02 0.350583D+00 4 0.179477D-02 0.244145D-02 0.229320D-02 0.350675D+00 5 0.443621D-02 -0.130682D-02 -0.715794D-03 0.460871D-03 0.361827D+00 6 0.420747D-02 -0.115121D-02 0.455194D-03 -0.764873D-03 0.321327D-03 7 -0.129459D-02 0.444343D-02 0.465856D-03 -0.722702D-03 -0.396960D-03 8 -0.115069D-02 0.417994D-02 -0.770909D-03 0.457125D-03 0.123420D-02 9 0.176855D+00 0.176687D+00 -0.474231D-02 -0.473990D-02 0.478465D-02 10 -0.361896D-01 -0.438141D-01 0.182473D-02 -0.340418D-02 0.796552D-03 11 -0.340209D-01 -0.404878D-01 -0.358302D-02 0.166647D-02 -0.286683D-02 12 -0.405286D-01 -0.339321D-01 0.166566D-02 -0.360224D-02 -0.167319D-02 13 -0.437920D-01 -0.361357D-01 -0.341245D-02 0.185648D-02 -0.103777D-02 14 0.219411D-01 0.219053D-01 0.419207D-02 0.417764D-02 0.953819D-03 15 0.109312D-01 0.209914D-03 0.194132D-02 -0.177294D-02 0.130432D-02 16 0.103091D-01 0.569934D-03 -0.193136D-02 0.180380D-02 -0.825850D-02 17 -0.232592D-01 -0.677141D-03 0.556571D-04 0.409264D-04 0.705241D-02 18 0.212062D-03 0.109920D-01 -0.177050D-02 0.192712D-02 0.459161D-03 19 0.574776D-03 0.102837D-01 0.179956D-02 -0.190533D-02 -0.668688D-03 20 -0.680374D-03 -0.232826D-01 0.421780D-04 0.443183D-04 0.268095D-03 21 0.877686D-02 0.520128D-03 -0.224855D-02 0.181074D-02 0.185927D-03 22 -0.776831D-02 0.118641D-02 -0.177556D-02 0.232388D-02 0.155192D-02 23 0.403503D-01 0.423250D-01 -0.269411D-02 -0.312309D-02 -0.225729D-03 24 0.238052D-01 0.429913D-01 -0.222112D-02 -0.260995D-02 0.114026D-02 25 -0.245435D-01 -0.440164D-01 0.261490D-02 0.214127D-02 -0.153998D-02 26 -0.410887D-01 -0.433502D-01 0.308788D-02 0.265441D-02 -0.173988D-03 27 0.548344D-03 0.876039D-02 0.178961D-02 -0.224278D-02 0.191554D-02 28 0.124753D-02 -0.779982D-02 0.230283D-02 -0.176355D-02 0.236072D-02 29 -0.440792D-01 -0.245046D-01 0.216047D-02 0.260641D-02 -0.160169D-02 30 -0.433800D-01 -0.410648D-01 0.267370D-02 0.308564D-02 -0.115651D-02 31 0.423337D-01 0.403277D-01 -0.312006D-02 -0.269777D-02 0.701566D-03 32 0.430329D-01 0.237674D-01 -0.260683D-02 -0.221854D-02 0.114675D-02 6 7 8 9 10 6 0.361557D+00 7 0.126101D-02 0.361697D+00 8 -0.400220D-03 0.336180D-03 0.361688D+00 9 0.513997D-02 0.486175D-02 0.515356D-02 0.618225D+00 10 -0.300332D-02 -0.103442D-02 -0.186662D-02 -0.157145D+00 0.732556D-01 11 0.805002D-03 -0.170987D-02 -0.102049D-02 -0.145335D+00 0.147769D-01 12 -0.103799D-02 -0.289494D-02 0.815216D-03 -0.145335D+00 0.423503D-01 13 -0.184288D-02 0.786010D-03 -0.301715D-02 -0.156958D+00 0.388476D-01 14 0.102053D-02 0.965888D-03 0.102080D-02 0.117073D+00 -0.396169D-01 15 -0.819535D-02 0.432712D-03 -0.738593D-03 0.306539D-02 0.486350D-02 16 0.122192D-02 -0.637786D-03 0.543078D-03 0.360238D-02 -0.577901D-02 17 0.708549D-02 0.260879D-03 0.263125D-03 -0.136616D-01 0.270932D-02 18 -0.761604D-03 0.126410D-02 -0.817917D-02 0.312409D-02 0.453220D-02 19 0.551079D-03 -0.825018D-02 0.117145D-02 0.367486D-02 -0.643442D-02 20 0.277215D-03 0.707623D-02 0.711123D-02 -0.137302D-01 0.355371D-02 21 -0.157127D-02 0.194034D-02 -0.241309D-02 0.269368D-01 -0.349148D-02 22 -0.109624D-03 0.236202D-02 -0.190801D-02 -0.240752D-01 0.952070D-02 23 0.154968D-03 0.720833D-03 0.112937D-02 0.143093D+00 -0.376241D-01 24 0.161662D-02 0.114251D-02 0.163446D-02 0.920814D-01 -0.246119D-01 25 -0.126156D-02 -0.160674D-02 -0.131772D-02 -0.937274D-01 0.210380D-01 26 0.200086D-03 -0.118506D-02 -0.812637D-03 -0.144739D+00 0.340502D-01 27 -0.239680D-02 0.264141D-03 -0.157905D-02 0.268740D-01 0.223115D-01 28 -0.189339D-02 0.157536D-02 -0.175169D-03 -0.240826D-01 0.344829D-01 29 -0.131983D-02 -0.150928D-02 -0.124545D-02 -0.938115D-01 0.150653D-01 30 -0.816419D-03 -0.198068D-03 0.158430D-03 -0.144768D+00 0.272366D-01 31 0.112160D-02 -0.157431D-03 0.178667D-03 0.143069D+00 -0.330233D-01 32 0.162501D-02 0.115378D-02 0.158254D-02 0.921128D-01 -0.208520D-01 11 12 13 14 15 11 0.678274D-01 12 0.335782D-01 0.677618D-01 13 0.423127D-01 0.147704D-01 0.731436D-01 14 -0.375531D-01 -0.375360D-01 -0.395993D-01 0.470345D-01 15 -0.567125D-02 -0.622026D-02 0.456091D-02 0.175286D-03 0.761593D-01 16 0.487096D-02 0.459112D-02 -0.639439D-02 0.247690D-03 -0.420994D-01 17 0.247815D-02 0.319630D-02 0.349553D-02 -0.165917D-02 -0.338591D-01 18 -0.623403D-02 -0.572550D-02 0.488543D-02 0.196691D-03 -0.460261D-02 19 0.460920D-02 0.487556D-02 -0.580190D-02 0.242185D-03 0.544386D-02 20 0.317557D-02 0.251678D-02 0.268880D-02 -0.166439D-02 -0.834177D-03 21 -0.100336D-01 -0.349230D-01 0.222670D-01 0.477474D-02 0.812040D-02 22 0.212577D-02 -0.234831D-01 0.344165D-01 -0.417064D-02 0.639404D-02 23 -0.307235D-01 -0.243860D-01 -0.329778D-01 0.182108D-01 0.348467D-03 24 -0.185641D-01 -0.129461D-01 -0.208283D-01 0.926545D-02 -0.137789D-02 25 0.231032D-01 0.196329D-01 0.150068D-01 -0.964439D-02 -0.495543D-03 26 0.352626D-01 0.310728D-01 0.271563D-01 -0.185898D-01 -0.222190D-02 27 -0.349635D-01 -0.100293D-01 -0.346019D-02 0.477497D-02 0.504542D-02 28 -0.235570D-01 0.214771D-02 0.949620D-02 -0.416323D-02 0.501464D-02 29 0.196455D-01 0.230949D-01 0.210527D-01 -0.966131D-02 -0.411609D-02 30 0.310520D-01 0.352719D-01 0.340091D-01 -0.185995D-01 -0.414687D-02 31 -0.243592D-01 -0.307376D-01 -0.375585D-01 0.182050D-01 -0.197964D-02 32 -0.129527D-01 -0.185606D-01 -0.246021D-01 0.926679D-02 -0.201042D-02 16 17 18 19 20 16 0.758041D-01 17 -0.336047D-01 0.675936D-01 18 0.538344D-02 -0.766523D-03 0.760166D-01 19 -0.457151D-02 -0.882086D-03 -0.419972D-01 0.756104D-01 20 -0.814953D-03 0.167168D-02 -0.338210D-01 -0.335278D-01 0.674898D-01 21 -0.604379D-02 -0.365610D-02 0.507084D-02 -0.497314D-02 -0.227535D-03 22 -0.853631D-02 0.363728D-02 0.509719D-02 -0.512233D-02 0.903455D-04 23 0.265119D-02 -0.598932D-02 -0.198587D-02 0.430114D-02 -0.366689D-02 24 0.158671D-03 0.130406D-02 -0.195951D-02 0.415194D-02 -0.334901D-02 25 0.169432D-02 -0.126654D-02 -0.414440D-02 0.194078D-02 0.338536D-02 26 -0.798199D-03 0.602684D-02 -0.411805D-02 0.179158D-02 0.370324D-02 27 -0.497439D-02 -0.196785D-03 0.810865D-02 -0.604986D-02 -0.362617D-02 28 -0.506885D-02 0.124974D-03 0.640728D-02 -0.861459D-02 0.369765D-02 29 0.193549D-02 0.337531D-02 -0.517442D-03 0.170605D-02 -0.125884D-02 30 0.184103D-02 0.369706D-02 -0.221882D-02 -0.858676D-03 0.606498D-02 31 0.425524D-02 -0.363860D-02 0.335072D-03 0.270317D-02 -0.600533D-02 32 0.416078D-02 -0.331684D-02 -0.136630D-02 0.138440D-03 0.131850D-02 21 22 23 24 25 21 0.414454D-01 22 0.298756D-01 0.408521D-01 23 0.116765D-01 -0.101443D-01 0.498889D-01 24 0.106636D-03 0.832253D-03 0.280681D-01 0.287937D-01 25 0.247317D-03 -0.354469D-03 -0.192760D-01 -0.198778D-01 0.293778D-01 26 -0.113225D-01 0.106221D-01 -0.410968D-01 -0.191522D-01 0.287760D-01 27 0.124858D-01 0.115763D-01 0.354619D-02 0.263669D-02 -0.632329D-02 28 0.115375D-01 0.120555D-01 -0.648522D-02 -0.596720D-02 0.246005D-02 29 -0.630751D-02 0.250269D-02 -0.198096D-01 -0.109994D-01 0.144958D-01 30 -0.725581D-02 0.298192D-02 -0.298410D-01 -0.196033D-01 0.232791D-01 31 0.357968D-02 -0.645569D-02 0.327738D-01 0.227385D-01 -0.197781D-01 32 0.263138D-02 -0.597646D-02 0.227424D-01 0.141346D-01 -0.109947D-01 26 27 28 29 30 26 0.507206D-01 27 -0.723280D-02 0.415157D-01 28 0.297806D-02 0.299489D-01 0.409803D-01 29 0.233060D-01 0.277299D-03 -0.344516D-03 0.294091D-01 30 0.335169D-01 -0.112895D-01 0.106869D-01 0.287872D-01 0.507636D-01 31 -0.298134D-01 0.116673D-01 -0.101585D-01 -0.192830D-01 -0.411088D-01 32 -0.196026D-01 0.100544D-03 0.872897D-03 -0.199048D-01 -0.191324D-01 31 32 31 0.499042D-01 32 0.280784D-01 0.288508D-01 Leave Link 716 at Tue Mar 17 19:01:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017945531 RMS 0.006714605 Search for a local minimum. Step number 26 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.97D-01 RLast= 7.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01477 0.02114 0.02646 0.02695 0.03859 Eigenvalues --- 0.06116 0.08808 0.09592 0.10153 0.10478 Eigenvalues --- 0.12849 0.16195 0.30234 0.34623 0.34887 Eigenvalues --- 0.35408 0.36055 0.36341 0.36351 0.36454 Eigenvalues --- 1.127341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.92329055D-04. Quartic linear search produced a step of 1.06397. Iteration 1 RMS(Cart)= 0.08483301 RMS(Int)= 0.04983279 Iteration 2 RMS(Cart)= 0.02848501 RMS(Int)= 0.03033658 Iteration 3 RMS(Cart)= 0.00242362 RMS(Int)= 0.03027069 Iteration 4 RMS(Cart)= 0.00013922 RMS(Int)= 0.03027044 Iteration 5 RMS(Cart)= 0.00000970 RMS(Int)= 0.03027044 Iteration 6 RMS(Cart)= 0.00000068 RMS(Int)= 0.03027044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79951 0.01085 0.04242 0.00028 0.04270 2.84221 R2 2.79976 0.01069 0.04242 -0.00047 0.04195 2.84171 R3 2.06764 -0.00005 -0.00096 -0.00087 -0.00183 2.06580 R4 2.06761 -0.00004 -0.00100 -0.00079 -0.00179 2.06581 R5 2.05809 0.00101 0.00524 -0.00045 0.00480 2.06289 R6 2.05836 0.00078 0.01013 -0.00424 0.00588 2.06424 R7 2.05813 0.00100 0.00526 -0.00043 0.00482 2.06296 R8 2.05826 0.00082 0.00989 -0.00384 0.00606 2.06432 A1 1.11048 0.01795 -0.08513 -0.00848 -0.09428 1.01620 A2 2.05935 -0.00440 0.00660 0.00358 0.00928 2.06863 A3 2.07924 -0.00531 0.01200 -0.00944 0.00167 2.08092 A4 2.07955 -0.00533 0.01226 -0.00960 0.00183 2.08137 A5 2.05936 -0.00440 0.00680 0.00228 0.00819 2.06755 A6 1.94634 0.00457 0.01391 0.01174 0.02436 1.97070 A7 2.10164 0.00110 0.02420 -0.02743 -0.06419 2.03745 A8 2.10718 -0.00027 -0.04290 0.01364 -0.09058 2.01660 A9 2.06280 -0.00290 0.04096 0.00897 -0.02694 2.03586 A10 2.10162 0.00114 0.02420 -0.02691 -0.06407 2.03755 A11 2.10778 -0.00035 -0.04323 0.01317 -0.09180 2.01598 A12 2.06239 -0.00284 0.04194 0.00871 -0.02681 2.03558 D1 1.66002 0.00780 0.20711 0.03152 0.22471 1.88473 D2 -1.64738 -0.00714 -0.26957 -0.00183 -0.25743 -1.90481 D3 -2.69250 0.00980 0.18614 0.01579 0.18803 -2.50446 D4 0.28328 -0.00514 -0.29053 -0.01757 -0.29411 -0.01083 D5 -0.24010 0.00375 0.23856 0.02922 0.25376 0.01366 D6 2.73568 -0.01119 -0.23812 -0.00414 -0.22839 2.50729 D7 1.65961 0.00781 0.20899 0.02981 0.22472 1.88432 D8 -1.64660 -0.00717 -0.26865 -0.00533 -0.25991 -1.90651 D9 -0.24041 0.00375 0.24077 0.02590 0.25253 0.01212 D10 2.73657 -0.01124 -0.23686 -0.00924 -0.23210 2.50447 D11 -2.69327 0.00985 0.18766 0.01468 0.18834 -2.50493 D12 0.28371 -0.00514 -0.28998 -0.02046 -0.29628 -0.01258 Item Value Threshold Converged? Maximum Force 0.017946 0.000450 NO RMS Force 0.006715 0.000300 NO Maximum Displacement 0.265803 0.001800 NO RMS Displacement 0.099837 0.001200 NO Predicted change in Energy=-1.237516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 19:01:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199558 -0.319860 -0.002173 2 6 0 1.103003 0.421218 0.125316 3 6 0 -0.128678 1.179182 -0.097913 4 1 0 -0.380776 -0.905017 -0.907591 5 1 0 -0.650311 -0.764245 0.889113 6 1 0 1.546774 0.466571 1.121645 7 1 0 1.793255 0.308257 -0.713745 8 1 0 -0.276655 1.615767 -1.087478 9 1 0 -0.554793 1.725173 0.746857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504033 0.000000 3 C 1.503768 1.463345 0.000000 4 H 1.093175 2.242186 2.250116 0.000000 5 H 1.093182 2.250071 2.241257 1.822255 0.000000 6 H 2.220612 1.091633 2.191410 3.116810 2.529064 7 H 2.207299 1.092351 2.198087 2.497202 3.112945 8 H 2.220469 2.191180 1.091670 2.529338 3.116246 9 H 2.206671 2.198840 1.092390 3.112134 2.495308 6 7 8 9 6 H 0.000000 7 H 1.858621 0.000000 8 H 3.086385 2.476647 0.000000 9 H 2.478130 3.107143 1.858526 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 20.8949584 19.9047000 12.8692480 Leave Link 202 at Tue Mar 17 19:01:56 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 76.1210825431 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 Tue Mar 17 19:01:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 19:02:00 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 19:02:02 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= 0.0000 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= -117.968000680043 Leave Link 401 at Tue Mar 17 19:02:04 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. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950156. IEnd= 111602 IEndB= 111602 NGot= 157286400 MDV= 149071775 LenX= 149071775 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= -117.882300316285 DIIS: error= 1.08D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.882300316285 IErMin= 1 ErrMin= 1.08D-02 ErrMax= 1.08D-02 EMaxC= 1.00D-01 BMatC= 3.11D-02 BMatP= 3.11D-02 IDIUse=3 WtCom= 8.92D-01 WtEn= 1.08D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.27D-03 MaxDP=7.41D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.729507982888 Delta-E= 0.152792333398 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 5.28D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.882300316285 IErMin= 1 ErrMin= 1.08D-02 ErrMax= 5.28D-02 EMaxC= 1.00D+00 BMatC= 5.71D-01 BMatP= 3.11D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D+00 0.577D-01 Coeff: 0.942D+00 0.577D-01 Gap= 0.441 Goal= None Shift= 0.000 Gap= 0.441 Goal= None Shift= 0.000 RMSDP=2.25D-03 MaxDP=2.82D-02 DE= 1.53D-01 OVMax= 1.01D-01 Cycle 3 Pass 0 IDiag 1: E= -117.895114501082 Delta-E= -0.165606518194 Rises=F Damp=F DIIS: error= 4.34D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.895114501082 IErMin= 3 ErrMin= 4.34D-03 ErrMax= 4.34D-03 EMaxC= 1.00D+00 BMatC= 3.08D-03 BMatP= 3.11D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-02 0.579D-01 0.949D+00 Coeff: -0.646D-02 0.579D-01 0.949D+00 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=4.41D-04 MaxDP=9.18D-03 DE=-1.66D-01 OVMax= 1.38D-02 Cycle 4 Pass 0 IDiag 1: E= -117.895659003317 Delta-E= -0.000544502236 Rises=F Damp=F DIIS: error= 2.30D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.895659003317 IErMin= 4 ErrMin= 2.30D-03 ErrMax= 2.30D-03 EMaxC= 1.00D+00 BMatC= 1.22D-03 BMatP= 3.08D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-01 0.308D-01 0.522D+00 0.482D+00 Coeff: -0.346D-01 0.308D-01 0.522D+00 0.482D+00 Gap= 0.351 Goal= None Shift= 0.000 Gap= 0.351 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=4.37D-03 DE=-5.45D-04 OVMax= 7.11D-03 Cycle 5 Pass 0 IDiag 1: E= -117.895958088095 Delta-E= -0.000299084778 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.895958088095 IErMin= 5 ErrMin= 2.49D-04 ErrMax= 2.49D-04 EMaxC= 1.00D+00 BMatC= 1.20D-05 BMatP= 1.22D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-02 0.537D-02 0.100D+00 0.141D+00 0.760D+00 Coeff: -0.663D-02 0.537D-02 0.100D+00 0.141D+00 0.760D+00 Gap= 0.351 Goal= None Shift= 0.000 Gap= 0.351 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=4.43D-04 DE=-2.99D-04 OVMax= 8.58D-04 Cycle 6 Pass 0 IDiag 1: E= -117.895961362831 Delta-E= -0.000003274736 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.895961362831 IErMin= 6 ErrMin= 2.85D-05 ErrMax= 2.85D-05 EMaxC= 1.00D+00 BMatC= 2.40D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-03-0.105D-03-0.130D-02 0.537D-02 0.150D+00 0.846D+00 Coeff: -0.186D-03-0.105D-03-0.130D-02 0.537D-02 0.150D+00 0.846D+00 Gap= 0.351 Goal= None Shift= 0.000 Gap= 0.351 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=3.90D-05 DE=-3.27D-06 OVMax= 7.99D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.895950968484 Delta-E= 0.000010394347 Rises=F Damp=F DIIS: error= 8.74D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.895950968484 IErMin= 1 ErrMin= 8.74D-06 ErrMax= 8.74D-06 EMaxC= 1.00D+00 BMatC= 3.00D-08 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.351 Goal= None Shift= 0.000 Gap= 0.351 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=3.90D-05 DE= 1.04D-05 OVMax= 3.28D-05 Cycle 8 Pass 1 IDiag 1: E= -117.895950978128 Delta-E= -0.000000009643 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.895950978128 IErMin= 2 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D+00 BMatC= 1.25D-09 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-01 0.958D+00 Coeff: 0.415D-01 0.958D+00 Gap= 0.351 Goal= None Shift= 0.000 Gap= 0.351 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=5.88D-06 DE=-9.64D-09 OVMax= 1.10D-05 Cycle 9 Pass 1 IDiag 1: E= -117.895950978169 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.895950978169 IErMin= 2 ErrMin= 1.95D-06 ErrMax= 1.98D-06 EMaxC= 1.00D+00 BMatC= 1.23D-09 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.502D+00 0.514D+00 Coeff: -0.156D-01 0.502D+00 0.514D+00 Gap= 0.351 Goal= None Shift= 0.000 Gap= 0.351 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=3.91D-06 DE=-4.17D-11 OVMax= 5.92D-06 Cycle 10 Pass 1 IDiag 1: E= -117.895950978487 Delta-E= -0.000000000318 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.895950978487 IErMin= 4 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D+00 BMatC= 2.84D-11 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-02 0.137D+00 0.199D+00 0.674D+00 Coeff: -0.954D-02 0.137D+00 0.199D+00 0.674D+00 Gap= 0.351 Goal= None Shift= 0.000 Gap= 0.351 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=5.24D-07 DE=-3.18D-10 OVMax= 8.55D-07 Cycle 11 Pass 1 IDiag 1: E= -117.895950978494 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.76D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.895950978494 IErMin= 5 ErrMin= 4.76D-08 ErrMax= 4.76D-08 EMaxC= 1.00D+00 BMatC= 5.41D-13 BMatP= 2.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02 0.221D-01 0.380D-01 0.172D+00 0.770D+00 Coeff: -0.198D-02 0.221D-01 0.380D-01 0.172D+00 0.770D+00 Gap= 0.351 Goal= None Shift= 0.000 Gap= 0.351 Goal= None Shift= 0.000 RMSDP=7.03D-09 MaxDP=1.49D-07 DE=-6.68D-12 OVMax= 1.88D-07 SCF Done: E(UB+HF-LYP) = -117.895950978 A.U. after 11 cycles Convg = 0.7026D-08 -V/T = 2.0081 S**2 = 0.0000 KE= 1.169449063939D+02 PE=-4.244737042134D+02 EE= 1.135117642978D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 19:02:20 2009, MaxMem= 157286400 cpu: 14.2 (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 Tue Mar 17 19:02:22 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 Tue Mar 17 19:02:24 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 Tue Mar 17 19:02:25 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 Tue Mar 17 19:03:28 2009, MaxMem= 157286400 cpu: 61.1 (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. 11 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.88D-15 Conv= 1.00D-12. Inverted reduced A of dimension 149 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 31.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 19:04:20 2009, MaxMem= 157286400 cpu: 50.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 19:04:22 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 Tue Mar 17 19:04:24 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 Tue Mar 17 19:05:16 2009, MaxMem= 157286400 cpu: 51.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 6.28063401D-03 1.07674743D-02 1.07401521D-04 Polarizability= 3.11827873D+01 6.05917510D-01 3.17870479D+01 -8.39644720D-02 6.93332196D-02 3.06390423D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005376051 -0.008792944 -0.000132231 2 6 0.020400413 -0.015041390 0.005525888 3 6 -0.022669936 0.011582680 -0.005572668 4 1 0.000731087 0.001641706 -0.000996552 5 1 0.001141445 0.001332951 0.001029935 6 1 0.004495736 -0.000491603 -0.001170668 7 1 0.003581727 0.001894849 0.002599540 8 1 -0.002495330 0.003738522 0.001224557 9 1 0.000190909 0.004135230 -0.002507801 ------------------------------------------------------------------- Cartesian Forces: Max 0.022669936 RMS 0.007593424 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.340299D+00 2 0.186800D+00 0.528633D+00 3 -0.614635D-01 0.378628D-01 0.635767D+00 4 -0.178491D+00 -0.117580D+00 -0.686228D-02 0.668124D+00 5 -0.663990D-01 -0.664779D-01 -0.984219D-02 -0.572890D-01 0.240899D+00 6 -0.102535D-01 -0.166215D-01 -0.709001D-01 0.780773D-02 0.280650D-01 7 -0.153582D-01 0.165441D-01 0.682007D-02 -0.216571D+00 0.106053D+00 8 -0.346302D-01 -0.230539D+00 0.679672D-02 0.154317D+00 -0.850821D-01 9 0.102616D-01 0.136049D-01 -0.701480D-01 -0.318221D-01 0.162084D-01 10 -0.431072D-01 -0.279792D-01 -0.327564D-01 -0.362663D-02 -0.147139D-01 11 -0.288898D-01 -0.119420D+00 -0.124106D+00 0.329482D-03 -0.392479D-02 12 -0.352496D-01 -0.127884D+00 -0.253396D+00 0.139513D-02 0.108517D-02 13 -0.833250D-01 -0.511346D-01 0.968731D-01 -0.100685D-01 -0.955968D-02 14 -0.502206D-01 -0.853086D-01 0.881400D-01 0.812060D-03 -0.463753D-02 15 0.991294D-01 0.920720D-01 -0.247460D+00 -0.393208D-02 -0.369941D-02 16 -0.937852D-02 0.823380D-03 -0.153757D-01 -0.899659D-01 -0.310593D-02 17 -0.749296D-02 -0.218730D-02 -0.243112D-01 -0.299154D-02 -0.345512D-01 18 0.167395D-02 0.800238D-03 0.202861D-02 -0.104607D+00 -0.122680D-01 19 -0.130352D-01 0.251939D-02 0.120548D-01 -0.155223D+00 0.198351D-01 20 -0.150889D-01 0.115049D-02 0.216168D-01 0.210610D-01 -0.368259D-01 21 -0.316488D-02 -0.126778D-03 0.100169D-02 0.140822D+00 -0.242594D-01 22 -0.115475D-02 -0.348636D-02 0.145855D-01 -0.359249D-02 0.114388D-01 23 0.479167D-02 -0.110294D-01 0.245431D-01 0.992472D-03 -0.501945D-02 24 0.106215D-03 -0.217855D-02 0.268643D-02 0.109168D-02 -0.162637D-03 25 0.355030D-02 -0.650740D-02 -0.138757D-01 -0.105854D-01 0.137411D-01 26 0.111295D-01 -0.148221D-01 -0.206996D-01 0.348634D-03 -0.438040D-02 27 -0.103971D-02 0.247073D-02 0.420327D-03 -0.389288D-02 0.487297D-02 6 7 8 9 10 6 0.662134D+00 7 -0.285584D-01 0.376016D+00 8 0.227278D-01 -0.205687D+00 0.535054D+00 9 -0.758440D-01 -0.297543D-01 -0.249746D-01 0.660182D+00 10 -0.263669D-01 -0.239732D-02 0.444533D-02 0.127278D-01 0.467931D-01 11 0.232342D-02 -0.534869D-02 -0.121503D-01 -0.226883D-01 0.321686D-01 12 -0.182820D-02 0.130612D-02 0.487142D-02 0.588525D-02 0.375758D-01 13 0.256014D-01 0.213849D-02 0.349416D-02 -0.138851D-01 0.193000D-02 14 -0.128767D-02 -0.121604D-01 -0.995823D-02 0.221763D-01 0.728831D-02 15 0.605526D-02 -0.524959D-03 -0.183598D-02 -0.161351D-02 0.958712D-02 16 -0.987308D-01 -0.959275D-02 -0.183990D-02 -0.146694D-01 -0.250746D-02 17 -0.132584D-01 0.793656D-02 0.594128D-03 0.262625D-01 -0.499425D-02 18 -0.295749D+00 0.724349D-03 -0.859746D-03 -0.179735D-02 0.236344D-03 19 0.134849D+00 -0.114275D-01 -0.309807D-03 0.110875D-01 0.163532D-02 20 -0.233415D-01 0.137575D-01 -0.316996D-02 -0.228654D-01 0.281181D-02 21 -0.226995D+00 -0.603815D-02 0.107892D-02 0.487598D-02 -0.344892D-03 22 -0.298523D-01 -0.426499D-01 0.199303D-01 -0.292223D-01 0.171445D-03 23 0.110258D-02 0.199418D-01 -0.850716D-01 0.985539D-01 -0.208277D-02 24 -0.216797D-02 -0.327664D-01 0.103357D+00 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-0.104882D-01 0.669424D-01 24 -0.207771D-02 0.439110D-02 0.436762D-01 0.501450D-01 25 0.291391D-02 -0.340862D-02 -0.350023D-01 -0.413248D-01 0.507265D-01 26 -0.119418D-01 0.114706D-01 -0.582684D-01 -0.348560D-01 0.444039D-01 27 0.165134D-01 0.154495D-01 0.309843D-02 0.203453D-02 -0.550287D-02 28 0.154767D-01 0.164520D-01 -0.517865D-02 -0.420333D-02 0.855941D-03 29 -0.544172D-02 0.894556D-03 -0.394952D-01 -0.331589D-01 0.356453D-01 30 -0.647838D-02 0.189711D-02 -0.477722D-01 -0.393967D-01 0.420041D-01 31 0.302071D-02 -0.524557D-02 0.496107D-01 0.413444D-01 -0.394913D-01 32 0.198405D-02 -0.424301D-02 0.413336D-01 0.351065D-01 -0.331325D-01 26 27 28 29 30 26 0.678164D-01 27 -0.656677D-02 0.450268D-01 28 0.183126D-02 0.301409D-01 0.450134D-01 29 0.419816D-01 0.288347D-02 -0.345285D-02 0.507186D-01 30 0.503796D-01 -0.120024D-01 0.114196D-01 0.443823D-01 0.678043D-01 31 -0.477576D-01 0.128468D-01 -0.104413D-01 -0.349738D-01 -0.582618D-01 32 -0.393595D-01 -0.203901D-02 0.443120D-02 -0.413101D-01 -0.348399D-01 31 32 31 0.669305D-01 32 0.436424D-01 0.501126D-01 Leave Link 716 at Tue Mar 17 19:05:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046722177 RMS 0.011580221 Search for a local minimum. Step number 27 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 7.47D-01 RLast= 8.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01808 0.02052 0.02477 0.04334 0.04396 Eigenvalues --- 0.06689 0.10529 0.10748 0.11229 0.11837 Eigenvalues --- 0.14217 0.14830 0.28523 0.29270 0.35103 Eigenvalues --- 0.35367 0.35602 0.35607 0.35633 0.35802 Eigenvalues --- 1.704171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.42591749D-03. Quintic linear search produced a step of -0.15947. Iteration 1 RMS(Cart)= 0.03121791 RMS(Int)= 0.00272952 Iteration 2 RMS(Cart)= 0.00073517 RMS(Int)= 0.00264801 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00264801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84221 0.01854 -0.00681 0.02082 0.01401 2.85622 R2 2.84171 0.01865 -0.00669 0.02098 0.01430 2.85600 R3 2.06580 -0.00017 0.00029 -0.00104 -0.00075 2.06506 R4 2.06581 -0.00017 0.00029 -0.00103 -0.00075 2.06507 R5 2.06289 0.00074 -0.00077 0.00302 0.00225 2.06514 R6 2.06424 0.00007 -0.00094 0.00181 0.00087 2.06512 R7 2.06296 0.00072 -0.00077 0.00298 0.00221 2.06517 R8 2.06432 0.00005 -0.00097 0.00179 0.00082 2.06514 A1 1.01620 0.04672 0.01504 0.01477 0.03013 1.04632 A2 2.06863 -0.01045 -0.00148 -0.00649 -0.00760 2.06103 A3 2.08092 -0.01166 -0.00027 -0.02218 -0.02250 2.05842 A4 2.08137 -0.01168 -0.00029 -0.02233 -0.02267 2.05870 A5 2.06755 -0.01043 -0.00131 -0.00599 -0.00692 2.06063 A6 1.97070 0.00933 -0.00389 0.02875 0.02485 1.99555 A7 2.03745 0.00262 0.01024 0.00835 0.02405 2.06150 A8 2.01660 0.00484 0.01444 0.02691 0.04681 2.06341 A9 2.03586 -0.00607 0.00430 -0.05875 -0.04782 1.98804 A10 2.03755 0.00259 0.01022 0.00818 0.02390 2.06145 A11 2.01598 0.00491 0.01464 0.02723 0.04738 2.06335 A12 2.03558 -0.00608 0.00428 -0.05862 -0.04765 1.98793 D1 1.88473 0.00179 -0.03583 0.03501 0.00015 1.88489 D2 -1.90481 0.00154 0.04105 -0.02135 0.01847 -1.88634 D3 -2.50446 0.00941 -0.02999 0.01596 -0.01297 -2.51743 D4 -0.01083 0.00916 0.04690 -0.04040 0.00535 -0.00548 D5 0.01366 -0.00922 -0.04047 0.02608 -0.01311 0.00055 D6 2.50729 -0.00947 0.03642 -0.03028 0.00521 2.51250 D7 1.88432 0.00180 -0.03583 0.03518 0.00034 1.88466 D8 -1.90651 0.00160 0.04145 -0.02066 0.01955 -1.88696 D9 0.01212 -0.00919 -0.04027 0.02682 -0.01216 -0.00004 D10 2.50447 -0.00940 0.03701 -0.02902 0.00705 2.51152 D11 -2.50493 0.00938 -0.03003 0.01607 -0.01290 -2.51782 D12 -0.01258 0.00918 0.04725 -0.03977 0.00631 -0.00627 Item Value Threshold Converged? Maximum Force 0.046722 0.000450 NO RMS Force 0.011580 0.000300 NO Maximum Displacement 0.072352 0.001800 NO RMS Displacement 0.031562 0.001200 NO Predicted change in Energy=-1.816399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 19:05:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206182 -0.330588 -0.002320 2 6 0 1.113309 0.394530 0.130435 3 6 0 -0.157344 1.176567 -0.103442 4 1 0 -0.390817 -0.899652 -0.916785 5 1 0 -0.640876 -0.771648 0.898064 6 1 0 1.575412 0.446033 1.119411 7 1 0 1.830825 0.316379 -0.690115 8 1 0 -0.308511 1.631964 -1.085309 9 1 0 -0.563555 1.763460 0.724092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511449 0.000000 3 C 1.511333 1.510244 0.000000 4 H 1.092781 2.243651 2.242035 0.000000 5 H 1.092787 2.241961 2.243292 1.836461 0.000000 6 H 2.243992 1.092825 2.243099 3.134169 2.538439 7 H 2.245223 1.092812 2.244309 2.542794 3.132957 8 H 2.243870 2.242955 1.092842 2.538554 3.133942 9 H 2.245089 2.244608 1.092824 3.132807 2.542247 6 7 8 9 6 H 0.000000 7 H 1.832056 0.000000 8 H 3.133112 2.542381 0.000000 9 H 2.543043 3.134817 1.832013 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 19.9890180 19.9786024 12.5048426 Leave Link 202 at Tue Mar 17 19:05:22 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 75.3655274717 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 Tue Mar 17 19:05:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 19:05:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 19:05:28 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= 0.0000 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= -117.963911958430 Leave Link 401 at Tue Mar 17 19:05:30 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. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950156. IEnd= 111602 IEndB= 111602 NGot= 157286400 MDV= 149071775 LenX= 149071775 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= -117.896962682214 DIIS: error= 2.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.896962682214 IErMin= 1 ErrMin= 2.05D-03 ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 2.02D-03 BMatP= 2.02D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 GapD= 0.361 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.84D-04 MaxDP=5.89D-03 OVMax= 1.34D-02 Cycle 2 Pass 0 IDiag 1: E= -117.897826558902 Delta-E= -0.000863876688 Rises=F Damp=F DIIS: error= 9.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.897826558902 IErMin= 2 ErrMin= 9.01D-04 ErrMax= 9.01D-04 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 2.02D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03 Coeff-Com: 0.113D+00 0.887D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.112D+00 0.888D+00 Gap= 0.363 Goal= None Shift= 0.000 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=2.45D-03 DE=-8.64D-04 OVMax= 4.30D-03 Cycle 3 Pass 0 IDiag 1: E= -117.897830516489 Delta-E= -0.000003957587 Rises=F Damp=F DIIS: error= 9.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.897830516489 IErMin= 2 ErrMin= 9.01D-04 ErrMax= 9.52D-04 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 1.87D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.52D-03 Coeff-Com: -0.259D-01 0.493D+00 0.533D+00 Coeff-En: 0.000D+00 0.479D+00 0.521D+00 Coeff: -0.256D-01 0.493D+00 0.533D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=7.65D-05 MaxDP=1.15D-03 DE=-3.96D-06 OVMax= 2.07D-03 Cycle 4 Pass 0 IDiag 1: E= -117.897875034678 Delta-E= -0.000044518189 Rises=F Damp=F DIIS: error= 6.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897875034678 IErMin= 4 ErrMin= 6.77D-05 ErrMax= 6.77D-05 EMaxC= 1.00D-01 BMatC= 8.19D-07 BMatP= 1.73D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-02 0.747D-01 0.122D+00 0.810D+00 Coeff: -0.648D-02 0.747D-01 0.122D+00 0.810D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=8.48D-06 MaxDP=1.27D-04 DE=-4.45D-05 OVMax= 2.63D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.897874939116 Delta-E= 0.000000095562 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897874939116 IErMin= 1 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=8.48D-06 MaxDP=1.27D-04 DE= 9.56D-08 OVMax= 1.65D-04 Cycle 6 Pass 1 IDiag 1: E= -117.897874919215 Delta-E= 0.000000019901 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.897874939116 IErMin= 1 ErrMin= 2.49D-05 ErrMax= 3.38D-05 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D+00 0.448D+00 Coeff: 0.552D+00 0.448D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=6.71D-05 DE= 1.99D-08 OVMax= 9.21D-05 Cycle 7 Pass 1 IDiag 1: E= -117.897874987995 Delta-E= -0.000000068780 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.897874987995 IErMin= 3 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 8.05D-10 BMatP= 1.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-01 0.533D-01 0.927D+00 Coeff: 0.201D-01 0.533D-01 0.927D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=3.44D-06 DE=-6.88D-08 OVMax= 6.42D-06 Cycle 8 Pass 1 IDiag 1: E= -117.897874988147 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897874988147 IErMin= 4 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 8.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.879D-02 0.421D+00 0.580D+00 Coeff: -0.106D-01 0.879D-02 0.421D+00 0.580D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=9.97D-08 MaxDP=1.49D-06 DE=-1.52D-10 OVMax= 2.46D-06 Cycle 9 Pass 1 IDiag 1: E= -117.897874988199 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.897874988199 IErMin= 5 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 2.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-02 0.117D-03 0.121D+00 0.270D+00 0.615D+00 Coeff: -0.622D-02 0.117D-03 0.121D+00 0.270D+00 0.615D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.56D-08 MaxDP=3.41D-07 DE=-5.17D-11 OVMax= 6.74D-07 Cycle 10 Pass 1 IDiag 1: E= -117.897874988203 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.897874988203 IErMin= 6 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 5.23D-14 BMatP= 1.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-03-0.373D-03 0.184D-02 0.115D-01 0.663D-01 0.921D+00 Coeff: -0.409D-03-0.373D-03 0.184D-02 0.115D-01 0.663D-01 0.921D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.55D-09 MaxDP=2.17D-08 DE=-3.69D-12 OVMax= 5.33D-08 SCF Done: E(UB+HF-LYP) = -117.897874988 A.U. after 10 cycles Convg = 0.2552D-08 -V/T = 2.0090 S**2 = 0.0000 KE= 1.168428869821D+02 PE=-4.228951720758D+02 EE= 1.127888826338D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 19:05:46 2009, MaxMem= 157286400 cpu: 14.7 (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 Tue Mar 17 19:05:48 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 Tue Mar 17 19:05:49 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 Tue Mar 17 19:05:51 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 Tue Mar 17 19:06:50 2009, MaxMem= 157286400 cpu: 57.4 (Enter /apps/gaussian/g03_e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 157286317 using IRadAn= 2. Store integrals in memory, NReq= 8946113. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 11 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.65D-15 Conv= 1.00D-12. Inverted reduced A of dimension 149 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 31.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 19:07:43 2009, MaxMem= 157286400 cpu: 51.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 19:07:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 19:07:46 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 Tue Mar 17 19:08:41 2009, MaxMem= 157286400 cpu: 52.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 2.23604334D-04 5.14100095D-04-1.92790602D-06 Polarizability= 3.20651526D+01 7.67079589D-03 3.20757914D+01 2.01471075D-01-1.04951882D-01 3.07010213D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374979 0.000620527 0.000026029 2 6 0.000296524 -0.000151750 0.000101114 3 6 -0.000277647 0.000218768 -0.000114835 4 1 0.000058322 -0.000144321 0.000052432 5 1 -0.000163386 -0.000022250 -0.000060818 6 1 -0.000294310 -0.000024026 0.000262097 7 1 -0.000281760 0.000025908 -0.000389048 8 1 0.000112691 -0.000273587 -0.000264480 9 1 0.000174588 -0.000249269 0.000387509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620527 RMS 0.000245787 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.333187D+00 2 0.176632D+00 0.511286D+00 3 -0.571178D-01 0.346409D-01 0.646366D+00 4 -0.175047D+00 -0.114241D+00 -0.622906D-02 0.622990D+00 5 -0.619574D-01 -0.618069D-01 -0.942340D-02 -0.141885D-01 0.217855D+00 6 -0.995715D-02 -0.166499D-01 -0.725824D-01 -0.368502D-02 0.292035D-01 7 -0.140887D-01 0.198770D-01 0.680242D-02 -0.164873D+00 0.675826D-01 8 -0.323633D-01 -0.223509D+00 0.626402D-02 0.119727D+00 -0.702564D-01 9 0.105262D-01 0.135459D-01 -0.718341D-01 -0.214831D-01 0.927445D-02 10 -0.441312D-01 -0.281054D-01 -0.346474D-01 -0.378601D-02 -0.140600D-01 11 -0.287502D-01 -0.115783D+00 -0.122626D+00 -0.100416D-03 -0.367682D-02 12 -0.368426D-01 -0.126208D+00 -0.257985D+00 0.119950D-02 0.100061D-02 13 -0.805220D-01 -0.491311D-01 0.947452D-01 -0.105932D-01 -0.976004D-02 14 -0.485035D-01 -0.855724D-01 0.894161D-01 0.866470D-05 -0.424903D-02 15 0.969729D-01 0.929843D-01 -0.251928D+00 -0.377417D-02 -0.342659D-02 16 -0.876688D-02 0.979902D-03 -0.148713D-01 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0.125711D-02 -0.561082D-03 0.101411D-02 21 22 23 24 25 21 0.225318D+00 22 0.373064D-03 0.440278D-01 23 0.669942D-03 -0.225852D-01 0.968213D-01 24 0.128117D-02 0.352378D-01 -0.112376D+00 0.298277D+00 25 -0.108001D-02 0.132431D-02 -0.319306D-02 -0.392740D-02 0.796231D-01 26 0.122012D-04 -0.564700D-02 0.765303D-02 0.986159D-02 -0.652285D-01 27 0.412366D-03 0.947939D-02 -0.145690D-01 -0.155837D-01 -0.867254D-01 26 27 26 0.131239D+00 27 0.122325D+00 0.228140D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.348480D+00 2 0.617248D-01 0.348638D+00 3 0.164534D-02 0.171573D-02 0.354154D+00 4 0.170695D-02 0.165460D-02 0.149149D-02 0.354179D+00 5 0.524184D-02 -0.190097D-02 -0.650184D-03 0.555688D-03 0.354031D+00 6 0.525875D-02 -0.195011D-02 0.547864D-03 -0.642405D-03 0.163378D-02 7 -0.191161D-02 0.525395D-02 0.561788D-03 -0.647217D-03 -0.639973D-03 8 -0.191833D-02 0.524050D-02 -0.642689D-03 0.546073D-03 0.547015D-03 9 0.217918D+00 0.218142D+00 -0.496050D-02 -0.495579D-02 0.586907D-02 10 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-0.105509D-01 0.553684D-01 24 -0.271515D-02 0.288945D-02 0.340363D-01 0.396409D-01 25 0.303556D-02 -0.260555D-02 -0.250788D-01 -0.307199D-01 0.395536D-01 26 -0.104608D-01 0.108348D-01 -0.464110D-01 -0.251153D-01 0.339125D-01 27 0.162203D-01 0.152926D-01 0.167325D-02 0.745538D-03 -0.494255D-02 28 0.153083D-01 0.162035D-01 -0.589438D-02 -0.499916D-02 0.796798D-03 29 -0.491602D-02 0.797692D-03 -0.267808D-01 -0.210671D-01 0.241453D-01 30 -0.582807D-02 0.170857D-02 -0.343484D-01 -0.268118D-01 0.298846D-01 31 0.164167D-02 -0.591133D-02 0.375256D-01 0.299726D-01 -0.267930D-01 32 0.729611D-03 -0.500046D-02 0.299580D-01 0.242279D-01 -0.210537D-01 26 27 28 29 30 26 0.552081D-01 27 -0.587026D-02 0.424229D-01 28 0.169202D-02 0.289078D-01 0.423249D-01 29 0.298590D-01 0.302916D-02 -0.260959D-02 0.395464D-01 30 0.374213D-01 -0.104859D-01 0.108075D-01 0.339076D-01 0.552011D-01 31 -0.343460D-01 0.108056D-01 -0.105395D-01 -0.250604D-01 -0.464054D-01 32 -0.267837D-01 -0.270953D-02 0.287764D-02 -0.306991D-01 -0.251120D-01 31 32 31 0.553585D-01 32 0.340134D-01 0.396006D-01 Leave Link 716 at Tue Mar 17 19:08:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000532592 RMS 0.000195721 Search for a local minimum. Step number 28 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.06D+00 RLast= 1.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01499 0.02150 0.03149 0.03760 0.04116 Eigenvalues --- 0.05963 0.09111 0.10448 0.10933 0.11556 Eigenvalues --- 0.13634 0.14699 0.26622 0.29380 0.35202 Eigenvalues --- 0.35207 0.35498 0.35618 0.35645 0.35753 Eigenvalues --- 1.368911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.09696130D-05. Quintic linear search produced a step of -0.02653. Iteration 1 RMS(Cart)= 0.00240711 RMS(Int)= 0.00000871 Iteration 2 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85622 -0.00031 -0.00037 -0.00074 -0.00111 2.85511 R2 2.85600 -0.00031 -0.00038 -0.00071 -0.00109 2.85492 R3 2.06506 0.00002 0.00002 0.00015 0.00017 2.06522 R4 2.06507 0.00002 0.00002 0.00014 0.00016 2.06523 R5 2.06514 0.00011 -0.00006 0.00015 0.00009 2.06523 R6 2.06512 0.00010 -0.00002 0.00011 0.00009 2.06521 R7 2.06517 0.00011 -0.00006 0.00013 0.00007 2.06524 R8 2.06514 0.00009 -0.00002 0.00008 0.00006 2.06520 A1 1.04632 -0.00004 -0.00080 0.00181 0.00101 1.04733 A2 2.06103 0.00000 0.00020 -0.00086 -0.00067 2.06036 A3 2.05842 0.00009 0.00060 0.00157 0.00217 2.06059 A4 2.05870 0.00008 0.00060 0.00121 0.00182 2.06052 A5 2.06063 0.00001 0.00018 -0.00046 -0.00028 2.06035 A6 1.99555 -0.00009 -0.00066 -0.00157 -0.00222 1.99333 A7 2.06150 -0.00027 -0.00064 -0.00053 -0.00115 2.06034 A8 2.06341 -0.00030 -0.00124 -0.00194 -0.00317 2.06024 A9 1.98804 0.00053 0.00127 0.00444 0.00572 1.99376 A10 2.06145 -0.00027 -0.00063 -0.00056 -0.00119 2.06026 A11 2.06335 -0.00030 -0.00126 -0.00194 -0.00318 2.06017 A12 1.98793 0.00053 0.00126 0.00455 0.00582 1.99375 D1 1.88489 -0.00006 0.00000 -0.00139 -0.00139 1.88349 D2 -1.88634 0.00006 -0.00049 0.00341 0.00292 -1.88342 D3 -2.51743 0.00002 0.00034 0.00114 0.00148 -2.51595 D4 -0.00548 0.00013 -0.00014 0.00594 0.00579 0.00031 D5 0.00055 -0.00002 0.00035 -0.00083 -0.00048 0.00007 D6 2.51250 0.00010 -0.00014 0.00398 0.00383 2.51633 D7 1.88466 -0.00006 -0.00001 -0.00107 -0.00108 1.88359 D8 -1.88696 0.00006 -0.00052 0.00389 0.00337 -1.88359 D9 -0.00004 -0.00001 0.00032 -0.00017 0.00015 0.00011 D10 2.51152 0.00011 -0.00019 0.00479 0.00460 2.51612 D11 -2.51782 0.00003 0.00034 0.00171 0.00206 -2.51576 D12 -0.00627 0.00015 -0.00017 0.00668 0.00651 0.00024 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.004966 0.001800 NO RMS Displacement 0.002408 0.001200 NO Predicted change in Energy=-6.237110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 19:08:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205479 -0.329408 -0.002258 2 6 0 1.113826 0.394782 0.130693 3 6 0 -0.157384 1.177172 -0.103724 4 1 0 -0.388408 -0.900589 -0.915850 5 1 0 -0.642929 -0.770204 0.897021 6 1 0 1.574104 0.446667 1.120552 7 1 0 1.828197 0.316431 -0.692641 8 1 0 -0.307722 1.631032 -1.086470 9 1 0 -0.561943 1.761162 0.726710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510859 0.000000 3 C 1.510758 1.510980 0.000000 4 H 1.092868 2.242755 2.242769 0.000000 5 H 1.092871 2.242909 2.242659 1.835288 0.000000 6 H 2.242746 1.092871 2.242887 3.132648 2.538893 7 H 2.242671 1.092860 2.242817 2.538562 3.132773 8 H 2.242609 2.242899 1.092877 2.538647 3.132497 9 H 2.242531 2.242863 1.092856 3.132577 2.538382 6 7 8 9 6 H 0.000000 7 H 1.835536 0.000000 8 H 3.132879 2.538784 0.000000 9 H 2.538840 3.132822 1.835534 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 19.9902179 19.9851621 12.5145595 Leave Link 202 at Tue Mar 17 19:08:47 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 75.3757708744 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 Tue Mar 17 19:08:49 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= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 19:08:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 19:08:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.0000 Leave Link 401 at Tue Mar 17 19:08:55 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. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950156. IEnd= 111602 IEndB= 111602 NGot= 157286400 MDV= 149071775 LenX= 149071775 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= -117.897878168903 DIIS: error= 1.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897878168903 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 7.04D-06 BMatP= 7.04D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=3.49D-04 OVMax= 6.05D-04 Cycle 2 Pass 1 IDiag 1: E= -117.897881195137 Delta-E= -0.000003026234 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.897881195137 IErMin= 2 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 5.59D-08 BMatP= 7.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-01 0.105D+01 Coeff: -0.518D-01 0.105D+01 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=3.25D-05 DE=-3.03D-06 OVMax= 8.05D-05 Cycle 3 Pass 1 IDiag 1: E= -117.897881221444 Delta-E= -0.000000026307 Rises=F Damp=F DIIS: error= 6.88D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.897881221444 IErMin= 3 ErrMin= 6.88D-06 ErrMax= 6.88D-06 EMaxC= 1.00D-01 BMatC= 9.54D-09 BMatP= 5.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.296D+00 0.721D+00 Coeff: -0.174D-01 0.296D+00 0.721D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.84D-05 DE=-2.63D-08 OVMax= 3.18D-05 Cycle 4 Pass 1 IDiag 1: E= -117.897881223223 Delta-E= -0.000000001779 Rises=F Damp=F DIIS: error= 4.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897881223223 IErMin= 4 ErrMin= 4.10D-06 ErrMax= 4.10D-06 EMaxC= 1.00D-01 BMatC= 4.12D-09 BMatP= 9.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-02 0.531D-01 0.398D+00 0.554D+00 Coeff: -0.485D-02 0.531D-01 0.398D+00 0.554D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=8.70D-06 DE=-1.78D-09 OVMax= 1.24D-05 Cycle 5 Pass 1 IDiag 1: E= -117.897881224262 Delta-E= -0.000000001039 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.897881224262 IErMin= 5 ErrMin= 2.54D-07 ErrMax= 2.54D-07 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 4.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-04-0.745D-02 0.481D-01 0.117D+00 0.843D+00 Coeff: -0.300D-04-0.745D-02 0.481D-01 0.117D+00 0.843D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=4.53D-08 MaxDP=6.40D-07 DE=-1.04D-09 OVMax= 1.13D-06 Cycle 6 Pass 1 IDiag 1: E= -117.897881224270 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 9.45D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.897881224270 IErMin= 6 ErrMin= 9.45D-08 ErrMax= 9.45D-08 EMaxC= 1.00D-01 BMatC= 2.12D-12 BMatP= 3.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03-0.360D-02 0.461D-02 0.227D-01 0.266D+00 0.710D+00 Coeff: 0.115D-03-0.360D-02 0.461D-02 0.227D-01 0.266D+00 0.710D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=1.72D-07 DE=-8.64D-12 OVMax= 2.79D-07 Cycle 7 Pass 1 IDiag 1: E= -117.897881224271 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.45D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.897881224271 IErMin= 7 ErrMin= 5.45D-08 ErrMax= 5.45D-08 EMaxC= 1.00D-01 BMatC= 5.48D-13 BMatP= 2.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-04-0.849D-03-0.254D-02-0.436D-03 0.434D-01 0.368D+00 Coeff-Com: 0.593D+00 Coeff: 0.512D-04-0.849D-03-0.254D-02-0.436D-03 0.434D-01 0.368D+00 Coeff: 0.593D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=4.82D-09 MaxDP=6.52D-08 DE=-6.25D-13 OVMax= 1.01D-07 SCF Done: E(UB+HF-LYP) = -117.897881224 A.U. after 7 cycles Convg = 0.4816D-08 -V/T = 2.0090 S**2 = 0.0000 KE= 1.168436357700D+02 PE=-4.229166167774D+02 EE= 1.127993289087D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 19:09:09 2009, MaxMem= 157286400 cpu: 13.1 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Leave Link 801 at Tue Mar 17 19:09:11 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 Tue Mar 17 19:09:13 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 Tue Mar 17 19:09:14 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 Tue Mar 17 19:10:13 2009, MaxMem= 157286400 cpu: 57.5 (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. 11 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.41D-15 Conv= 1.00D-12. Inverted reduced A of dimension 149 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 31.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 19:11:06 2009, MaxMem= 157286400 cpu: 51.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 19:11:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 19:11:09 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 Tue Mar 17 19:12:03 2009, MaxMem= 157286400 cpu: 51.9 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.31867752D-04-9.12008826D-05-8.67375740D-06 Polarizability= 3.20423080D+01 1.25635232D-02 3.20575758D+01 1.89426174D-01-9.69488998D-02 3.07146598D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021620 -0.000029318 0.000000936 2 6 -0.000075362 0.000016324 -0.000012792 3 6 0.000052013 -0.000057967 0.000010770 4 1 -0.000002770 0.000017587 -0.000008616 5 1 0.000012165 0.000010951 0.000012250 6 1 0.000012508 0.000004196 -0.000008834 7 1 0.000011327 0.000006148 0.000007017 8 1 0.000002506 0.000013402 0.000007340 9 1 0.000009233 0.000018677 -0.000008072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075362 RMS 0.000024064 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.334415D+00 2 0.176880D+00 0.512716D+00 3 -0.579039D-01 0.350792D-01 0.645222D+00 4 -0.175689D+00 -0.114539D+00 -0.634253D-02 0.621621D+00 5 -0.622548D-01 -0.618907D-01 -0.950072D-02 -0.133865D-01 0.217483D+00 6 -0.100749D-01 -0.167472D-01 -0.726056D-01 -0.377905D-02 0.296828D-01 7 -0.140464D-01 0.199227D-01 0.681821D-02 -0.164094D+00 0.670299D-01 8 -0.323167D-01 -0.224265D+00 0.640580D-02 0.119255D+00 -0.699977D-01 9 0.105648D-01 0.137007D-01 -0.718559D-01 -0.213994D-01 0.919433D-02 10 -0.440064D-01 -0.278605D-01 -0.341669D-01 -0.380835D-02 -0.141369D-01 11 -0.285350D-01 -0.116326D+00 -0.122832D+00 -0.125127D-03 -0.366165D-02 12 -0.363806D-01 -0.126407D+00 -0.257391D+00 0.120857D-02 0.963015D-03 13 -0.811527D-01 -0.493213D-01 0.951423D-01 -0.105467D-01 -0.968137D-02 14 -0.486666D-01 -0.854506D-01 0.891340D-01 0.431503D-04 -0.424050D-02 15 0.973510D-01 0.927046D-01 -0.251269D+00 -0.380217D-02 -0.344265D-02 16 -0.881539D-02 0.971728D-03 -0.149390D-01 -0.922564D-01 -0.492280D-02 17 -0.645644D-02 -0.248777D-02 -0.240685D-01 -0.524035D-02 -0.339711D-01 18 0.213679D-02 0.798299D-03 0.220290D-02 -0.106360D+00 -0.139402D-01 19 -0.116257D-01 0.294793D-02 0.112273D-01 -0.162398D+00 0.135182D-01 20 -0.133886D-01 0.768556D-03 0.217536D-01 0.139115D-01 -0.347455D-01 21 -0.417108D-02 0.178861D-03 0.171376D-02 0.142881D+00 -0.172427D-01 22 -0.174654D-02 -0.303229D-02 0.145608D-01 -0.299199D-02 0.103974D-01 23 0.436701D-02 -0.101598D-01 0.240433D-01 0.206574D-03 -0.469615D-02 24 0.297969D-03 -0.256311D-02 0.282358D-02 0.112277D-02 -0.679446D-03 25 0.266691D-02 -0.596895D-02 -0.143962D-01 -0.983678D-02 0.134369D-01 26 0.103712D-01 -0.129048D-01 -0.200142D-01 -0.125098D-03 -0.427985D-02 27 -0.181997D-02 0.325569D-02 0.115946D-02 -0.352940D-02 0.496556D-02 6 7 8 9 10 6 0.653285D+00 7 -0.176953D-01 0.312119D+00 8 0.164844D-01 -0.170489D+00 0.528237D+00 9 -0.759718D-01 -0.360283D-01 -0.146950D-01 0.651843D+00 10 -0.265091D-01 -0.180149D-02 0.424599D-02 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-0.105004D-01 0.551825D-01 24 -0.264753D-02 0.298108D-02 0.338165D-01 0.394451D-01 25 0.296538D-02 -0.266342D-02 -0.249322D-01 -0.305610D-01 0.394453D-01 26 -0.105478D-01 0.108181D-01 -0.462983D-01 -0.249324D-01 0.338165D-01 27 0.162024D-01 0.152688D-01 0.171733D-02 0.783714D-03 -0.497984D-02 28 0.152809D-01 0.161766D-01 -0.586646D-02 -0.497071D-02 0.788682D-03 29 -0.497080D-02 0.770193D-03 -0.266220D-01 -0.208810D-01 0.240096D-01 30 -0.589237D-02 0.167798D-02 -0.342058D-01 -0.266355D-01 0.297782D-01 31 0.170764D-02 -0.586195D-02 0.373344D-01 0.297648D-01 -0.266416D-01 32 0.786070D-03 -0.495417D-02 0.297506D-01 0.240104D-01 -0.208731D-01 26 27 28 29 30 26 0.551824D-01 27 -0.591345D-02 0.424626D-01 28 0.168443D-02 0.289377D-01 0.424017D-01 29 0.297506D-01 0.297251D-02 -0.265399D-02 0.394332D-01 30 0.373485D-01 -0.105524D-01 0.108100D-01 0.338067D-01 0.551691D-01 31 -0.342112D-01 0.108698D-01 -0.105104D-01 -0.249127D-01 -0.462930D-01 32 -0.266133D-01 -0.265506D-02 0.295359D-02 -0.305393D-01 -0.249306D-01 31 32 31 0.551800D-01 32 0.337997D-01 0.394084D-01 Leave Link 716 at Tue Mar 17 19:12:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115300 RMS 0.000028124 Search for a local minimum. Step number 29 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.00D+00 RLast= 1.57D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01498 0.02160 0.03157 0.03760 0.04122 Eigenvalues --- 0.05964 0.09138 0.10436 0.10918 0.11555 Eigenvalues --- 0.13648 0.14731 0.26698 0.29471 0.35188 Eigenvalues --- 0.35209 0.35493 0.35600 0.35627 0.35737 Eigenvalues --- 1.362631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.82405200D-08. Quintic linear search produced a step of -0.04422. Iteration 1 RMS(Cart)= 0.00014225 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85511 -0.00003 0.00005 -0.00003 0.00002 2.85513 R2 2.85492 -0.00003 0.00005 -0.00003 0.00002 2.85494 R3 2.06522 0.00000 -0.00001 -0.00001 -0.00001 2.06521 R4 2.06523 0.00000 -0.00001 -0.00001 -0.00001 2.06521 R5 2.06523 0.00000 0.00000 0.00001 0.00001 2.06524 R6 2.06521 0.00000 0.00000 0.00001 0.00001 2.06522 R7 2.06524 0.00000 0.00000 0.00001 0.00001 2.06525 R8 2.06520 0.00000 0.00000 0.00001 0.00001 2.06521 A1 1.04733 -0.00012 -0.00004 -0.00007 -0.00012 1.04721 A2 2.06036 0.00002 0.00003 -0.00005 -0.00002 2.06034 A3 2.06059 0.00001 -0.00010 -0.00007 -0.00017 2.06043 A4 2.06052 0.00001 -0.00008 -0.00010 -0.00018 2.06034 A5 2.06035 0.00002 0.00001 -0.00001 0.00000 2.06035 A6 1.99333 0.00000 0.00010 0.00017 0.00027 1.99360 A7 2.06034 0.00001 0.00005 -0.00002 0.00003 2.06038 A8 2.06024 0.00002 0.00014 0.00009 0.00023 2.06047 A9 1.99376 -0.00002 -0.00025 0.00002 -0.00023 1.99353 A10 2.06026 0.00001 0.00005 -0.00002 0.00003 2.06030 A11 2.06017 0.00002 0.00014 0.00009 0.00023 2.06040 A12 1.99375 -0.00002 -0.00026 0.00003 -0.00023 1.99353 D1 1.88349 0.00000 0.00006 -0.00007 -0.00001 1.88348 D2 -1.88342 0.00001 -0.00013 0.00009 -0.00004 -1.88346 D3 -2.51595 -0.00003 -0.00007 -0.00019 -0.00026 -2.51621 D4 0.00031 -0.00003 -0.00026 -0.00003 -0.00029 0.00003 D5 0.00007 0.00002 0.00002 -0.00006 -0.00004 0.00003 D6 2.51633 0.00003 -0.00017 0.00010 -0.00007 2.51626 D7 1.88359 0.00000 0.00005 -0.00004 0.00000 1.88359 D8 -1.88359 0.00001 -0.00015 0.00013 -0.00002 -1.88361 D9 0.00011 0.00002 -0.00001 0.00000 0.00000 0.00011 D10 2.51612 0.00003 -0.00020 0.00018 -0.00003 2.51609 D11 -2.51576 -0.00003 -0.00009 -0.00015 -0.00024 -2.51601 D12 0.00024 -0.00003 -0.00029 0.00002 -0.00027 -0.00002 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000244 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-2.752335D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5108 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 60.0075 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 118.0499 -DE/DX = 0.0 ! ! A3 A(2,1,5) 118.0633 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.0591 -DE/DX = 0.0 ! ! A5 A(3,1,5) 118.0492 -DE/DX = 0.0 ! ! A6 A(4,1,5) 114.2095 -DE/DX = 0.0 ! ! A7 A(1,2,6) 118.049 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.0431 -DE/DX = 0.0 ! ! A9 A(6,2,7) 114.234 -DE/DX = 0.0 ! ! A10 A(1,3,8) 118.0444 -DE/DX = 0.0 ! ! A11 A(1,3,9) 118.039 -DE/DX = 0.0 ! ! A12 A(8,3,9) 114.2337 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 107.9163 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -107.9123 -DE/DX = 0.0 ! ! D3 D(4,1,2,6) -144.1534 -DE/DX = 0.0 ! ! D4 D(4,1,2,7) 0.018 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 0.0038 -DE/DX = 0.0 ! ! D6 D(5,1,2,7) 144.1752 -DE/DX = 0.0 ! ! D7 D(2,1,3,8) 107.9216 -DE/DX = 0.0 ! ! D8 D(2,1,3,9) -107.9218 -DE/DX = 0.0 ! ! D9 D(4,1,3,8) 0.0065 -DE/DX = 0.0 ! ! D10 D(4,1,3,9) 144.1631 -DE/DX = 0.0 ! ! D11 D(5,1,3,8) -144.1427 -DE/DX = 0.0 ! ! D12 D(5,1,3,9) 0.0139 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 7 1.322 Angstoms. Leave Link 103 at Tue Mar 17 19:12:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205479 -0.329408 -0.002258 2 6 0 1.113826 0.394782 0.130693 3 6 0 -0.157384 1.177172 -0.103724 4 1 0 -0.388408 -0.900589 -0.915850 5 1 0 -0.642929 -0.770204 0.897021 6 1 0 1.574104 0.446667 1.120552 7 1 0 1.828197 0.316431 -0.692641 8 1 0 -0.307722 1.631032 -1.086470 9 1 0 -0.561943 1.761162 0.726710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510859 0.000000 3 C 1.510758 1.510980 0.000000 4 H 1.092868 2.242755 2.242769 0.000000 5 H 1.092871 2.242909 2.242659 1.835288 0.000000 6 H 2.242746 1.092871 2.242887 3.132648 2.538893 7 H 2.242671 1.092860 2.242817 2.538562 3.132773 8 H 2.242609 2.242899 1.092877 2.538647 3.132497 9 H 2.242531 2.242863 1.092856 3.132577 2.538382 6 7 8 9 6 H 0.000000 7 H 1.835536 0.000000 8 H 3.132879 2.538784 0.000000 9 H 2.538840 3.132822 1.835534 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 19.9902179 19.9851621 12.5145595 Leave Link 202 at Tue Mar 17 19:12:08 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 -- -10.18756 -10.18728 -10.18726 -0.84672 -0.59339 Alpha occ. eigenvalues -- -0.59335 -0.48869 -0.46200 -0.36005 -0.35999 Alpha occ. eigenvalues -- -0.29345 -0.29342 Alpha virt. eigenvalues -- 0.06747 0.07765 0.11084 0.11086 0.14324 Alpha virt. eigenvalues -- 0.18066 0.18068 0.24428 0.24435 0.38085 Alpha virt. eigenvalues -- 0.39253 0.47876 0.47886 0.52873 0.55891 Alpha virt. eigenvalues -- 0.55899 0.61673 0.63619 0.63627 0.65879 Alpha virt. eigenvalues -- 0.66288 0.66294 0.68112 0.68114 0.79752 Alpha virt. eigenvalues -- 1.13292 1.17181 1.17185 1.19024 1.19031 Alpha virt. eigenvalues -- 1.19200 1.43570 1.45866 1.45877 1.55625 Alpha virt. eigenvalues -- 1.55630 1.57989 1.58000 1.60512 1.71612 Alpha virt. eigenvalues -- 1.72011 1.72556 1.72558 1.78183 1.78189 Alpha virt. eigenvalues -- 1.92345 1.92347 2.07600 2.08873 2.08942 Alpha virt. eigenvalues -- 2.08945 2.28874 2.28890 2.31046 2.35799 Alpha virt. eigenvalues -- 2.42023 2.56992 2.57012 2.75903 2.75914 Beta occ. eigenvalues -- -10.18756 -10.18728 -10.18726 -0.84672 -0.59339 Beta occ. eigenvalues -- -0.59335 -0.48869 -0.46200 -0.36005 -0.35999 Beta occ. eigenvalues -- -0.29345 -0.29342 Beta virt. eigenvalues -- 0.06747 0.07765 0.11084 0.11086 0.14324 Beta virt. eigenvalues -- 0.18066 0.18068 0.24428 0.24435 0.38085 Beta virt. eigenvalues -- 0.39253 0.47876 0.47886 0.52873 0.55891 Beta virt. eigenvalues -- 0.55899 0.61673 0.63619 0.63627 0.65879 Beta virt. eigenvalues -- 0.66288 0.66294 0.68112 0.68114 0.79752 Beta virt. eigenvalues -- 1.13292 1.17181 1.17185 1.19024 1.19031 Beta virt. eigenvalues -- 1.19200 1.43570 1.45866 1.45877 1.55625 Beta virt. eigenvalues -- 1.55630 1.57989 1.58000 1.60512 1.71612 Beta virt. eigenvalues -- 1.72011 1.72556 1.72558 1.78183 1.78189 Beta virt. eigenvalues -- 1.92345 1.92347 2.07600 2.08873 2.08942 Beta virt. eigenvalues -- 2.08945 2.28874 2.28890 2.31046 2.35799 Beta virt. eigenvalues -- 2.42023 2.56992 2.57012 2.75903 2.75914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.630666 0.346712 0.346722 0.388599 0.388604 -0.014346 2 C 0.346712 4.630675 0.346694 -0.014330 -0.014330 0.388604 3 C 0.346722 0.346694 4.630658 -0.014339 -0.014340 -0.014326 4 H 0.388599 -0.014330 -0.014339 0.675671 -0.045617 0.004483 5 H 0.388604 -0.014330 -0.014340 -0.045617 0.675659 -0.010448 6 H -0.014346 0.388604 -0.014326 0.004483 -0.010448 0.675610 7 H -0.014327 0.388595 -0.014329 -0.010451 0.004483 -0.045601 8 H -0.014348 -0.014326 0.388599 -0.010453 0.004484 0.004481 9 H -0.014336 -0.014328 0.388594 0.004485 -0.010455 -0.010445 7 8 9 1 C -0.014327 -0.014348 -0.014336 2 C 0.388595 -0.014326 -0.014328 3 C -0.014329 0.388599 0.388594 4 H -0.010451 -0.010453 0.004485 5 H 0.004483 0.004484 -0.010455 6 H -0.045601 0.004481 -0.010445 7 H 0.675608 -0.010446 0.004481 8 H -0.010446 0.675629 -0.045603 9 H 0.004481 -0.045603 0.675630 Mulliken atomic charges: 1 1 C -0.043945 2 C -0.043966 3 C -0.043935 4 H 0.021952 5 H 0.021960 6 H 0.021989 7 H 0.021986 8 H 0.021982 9 H 0.021976 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000032 2 C 0.000009 3 C 0.000023 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 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 spin densities= 0.00000 APT atomic charges: 1 1 C 0.021770 2 C 0.021639 3 C 0.021682 4 H -0.010881 5 H -0.010883 6 H -0.010824 7 H -0.010824 8 H -0.010834 9 H -0.010845 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C -0.000009 3 C 0.000003 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): = 177.5034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6094 YY= -20.6422 ZZ= -18.5232 XY= -0.0221 XZ= -0.2988 YZ= 0.1531 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6844 YY= -0.7173 ZZ= 1.4017 XY= -0.0221 XZ= -0.2988 YZ= 0.1531 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6462 YYY= -25.5239 ZZZ= -0.4559 XYY= -7.0455 XXY= -8.7072 XXZ= -0.0507 XZZ= -4.6113 YZZ= -7.6334 YYZ= -0.3133 XYZ= 0.0257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.0025 YYYY= -108.9382 ZZZZ= -41.4021 XXXY= -6.0598 XXXZ= -3.9382 YYYX= -8.9958 YYYZ= 1.5782 ZZZX= -2.6767 ZZZY= 1.1251 XXYY= -35.0659 XXZZ= -21.0517 YYZZ= -23.0475 XXYZ= 0.7110 YYXZ= -1.3786 ZZXY= -1.8914 N-N= 7.537577087442D+01 E-N=-4.229166207669D+02 KE= 1.168436357700D+02 Exact polarizability: 32.042 0.013 32.058 0.189 -0.097 30.715 Approx polarizability: 42.668 0.012 42.680 0.193 -0.099 41.310 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 C(13) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 17 19:12:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.31867752D-04-9.12008826D-05-8.67375740D-06 Polarizability= 3.20423080D+01 1.25635232D-02 3.20575758D+01 1.89426174D-01-9.69488998D-02 3.07146598D+01 Full mass-weighted force constant matrix: Low frequencies --- -19.4429 -0.0009 -0.0008 0.0007 4.0036 22.2148 Low frequencies --- 729.2883 729.7214 853.0278 Diagonal vibrational polarizability: 0.7979762 0.8084718 0.1257137 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 -- 729.2879 729.7209 853.0277 Red. masses -- 1.0230 1.0230 1.0444 Frc consts -- 0.3206 0.3209 0.4478 IR Inten -- 0.0000 0.0001 0.7077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 2 6 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.03 3 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.03 4 1 -0.18 -0.27 0.18 0.38 -0.22 0.06 0.21 0.29 -0.19 5 1 0.13 0.30 0.18 -0.38 0.22 -0.07 -0.16 -0.32 -0.20 6 1 0.17 -0.38 -0.04 0.30 0.21 -0.13 0.38 -0.02 -0.15 7 1 -0.14 0.37 -0.14 -0.26 -0.24 -0.17 -0.33 -0.01 -0.25 8 1 0.42 0.05 -0.03 0.03 0.36 0.14 0.19 -0.33 -0.15 9 1 -0.40 -0.06 -0.14 -0.07 -0.34 0.18 -0.14 0.30 -0.24 4 5 6 A A A Frequencies -- 887.2815 887.5403 1044.1806 Red. masses -- 3.3477 3.3590 1.3160 Frc consts -- 1.5528 1.5590 0.8454 IR Inten -- 17.1814 17.1480 6.0562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.27 -0.02 0.26 0.04 0.03 0.04 -0.06 0.01 2 6 0.25 -0.11 0.04 -0.12 -0.22 0.00 -0.03 0.07 -0.01 3 6 -0.20 -0.14 -0.02 -0.15 0.24 -0.04 0.12 0.06 0.01 4 1 -0.12 0.31 -0.02 0.38 -0.07 0.08 -0.23 0.13 -0.06 5 1 -0.12 0.30 -0.06 0.38 -0.07 0.04 -0.23 0.13 -0.03 6 1 0.21 -0.19 0.07 -0.11 -0.41 0.00 -0.02 -0.29 0.00 7 1 0.21 -0.19 0.02 -0.11 -0.41 0.03 -0.02 -0.29 0.03 8 1 -0.38 -0.24 -0.03 -0.15 0.19 -0.06 -0.50 -0.27 -0.05 9 1 -0.38 -0.24 -0.04 -0.16 0.19 0.00 -0.50 -0.27 -0.05 7 8 9 A A A Frequencies -- 1044.4487 1070.4421 1137.4586 Red. masses -- 1.3139 1.4289 1.0078 Frc consts -- 0.8445 0.9646 0.7683 IR Inten -- 6.0958 0.0003 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 -0.02 0.09 -0.06 0.02 0.00 0.00 0.00 2 6 0.02 0.11 -0.01 0.00 0.11 -0.01 0.00 0.00 0.00 3 6 0.01 -0.03 0.00 -0.10 -0.05 -0.01 0.00 0.00 0.00 4 1 0.42 -0.26 0.07 -0.34 0.21 -0.06 -0.34 0.21 -0.06 5 1 0.42 -0.26 0.09 -0.34 0.21 -0.06 0.34 -0.21 0.06 6 1 -0.01 -0.48 0.04 -0.01 -0.40 0.03 0.01 0.41 -0.03 7 1 -0.01 -0.48 0.02 -0.01 -0.40 0.03 -0.01 -0.40 0.03 8 1 0.02 0.00 0.02 0.35 0.19 0.03 0.36 0.20 0.04 9 1 0.02 0.00 -0.02 0.35 0.19 0.03 -0.35 -0.20 -0.04 10 11 12 A A A Frequencies -- 1195.8151 1196.1667 1218.0425 Red. masses -- 1.4505 1.4506 2.4086 Frc consts -- 1.2221 1.2228 2.1054 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.15 0.01 0.00 -0.06 -0.11 -0.18 0.00 2 6 0.00 0.00 -0.02 -0.02 0.01 0.16 0.20 0.00 0.03 3 6 0.02 -0.01 -0.13 0.01 -0.01 -0.10 -0.10 0.18 -0.03 4 1 0.08 0.38 -0.10 -0.39 0.06 -0.03 -0.21 -0.31 0.07 5 1 -0.06 -0.39 -0.06 0.38 -0.06 0.09 -0.18 -0.32 -0.08 6 1 -0.07 -0.39 0.03 0.40 -0.07 -0.02 0.38 -0.02 -0.02 7 1 0.07 0.39 -0.01 -0.38 0.06 -0.14 0.36 0.00 0.13 8 1 0.06 0.39 0.05 -0.39 0.07 -0.01 -0.19 0.33 0.03 9 1 -0.07 -0.38 0.09 0.38 -0.06 0.11 -0.16 0.32 -0.12 13 14 15 A A A Frequencies -- 1440.2111 1440.6572 1498.2971 Red. masses -- 1.0885 1.0885 1.4025 Frc consts -- 1.3303 1.3310 1.8550 IR Inten -- 0.6413 0.6421 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 0.02 0.02 0.00 -0.06 -0.09 0.00 2 6 0.01 0.01 0.00 0.07 0.00 0.01 0.11 0.00 0.02 3 6 -0.02 0.05 -0.01 0.03 -0.03 0.01 -0.05 0.10 -0.01 4 1 -0.26 -0.35 0.29 -0.13 -0.15 0.13 0.20 0.24 -0.25 5 1 -0.18 -0.39 -0.30 -0.09 -0.17 -0.14 0.12 0.28 0.26 6 1 -0.06 -0.01 0.03 -0.51 0.03 0.26 -0.34 0.03 0.21 7 1 -0.05 -0.01 -0.04 -0.42 -0.01 -0.39 -0.27 -0.01 -0.30 8 1 0.21 -0.35 -0.21 -0.17 0.25 0.16 0.18 -0.29 -0.22 9 1 0.13 -0.32 0.31 -0.11 0.23 -0.23 0.11 -0.25 0.30 16 17 18 A A A Frequencies -- 3121.0055 3121.1728 3130.0903 Red. masses -- 1.0505 1.0505 1.0643 Frc consts -- 6.0288 6.0295 6.1436 IR Inten -- 24.2286 24.2124 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.02 -0.03 0.00 -0.02 -0.04 0.00 2 6 -0.02 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 3 6 -0.02 0.04 -0.01 0.00 0.01 0.00 -0.02 0.04 -0.01 4 1 -0.06 -0.18 -0.31 0.07 0.23 0.38 0.06 0.20 0.35 5 1 -0.14 -0.14 0.30 0.18 0.17 -0.38 0.16 0.15 -0.34 6 1 0.08 0.01 0.18 0.21 0.03 0.49 -0.16 -0.02 -0.38 7 1 0.13 -0.01 -0.15 0.34 -0.04 -0.41 -0.26 0.03 0.32 8 1 0.07 -0.23 0.52 0.01 -0.04 0.08 0.05 -0.16 0.37 9 1 0.21 -0.29 -0.44 0.03 -0.05 -0.07 0.14 -0.20 -0.31 19 20 21 A A A Frequencies -- 3203.9034 3204.0661 3224.6218 Red. masses -- 1.1196 1.1196 1.1157 Frc consts -- 6.7711 6.7718 6.8354 IR Inten -- 0.0001 0.0007 31.8746 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 -0.01 0.00 0.04 -0.01 0.00 0.06 2 6 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.01 0.00 0.06 3 6 -0.01 0.01 0.07 -0.01 0.00 0.04 -0.01 0.00 0.06 4 1 0.08 0.25 0.40 -0.05 -0.17 -0.26 -0.07 -0.21 -0.34 5 1 -0.19 -0.19 0.40 0.12 0.13 -0.26 0.16 0.16 -0.33 6 1 0.01 0.01 0.03 0.24 0.03 0.52 -0.17 -0.02 -0.37 7 1 -0.02 0.00 0.02 -0.37 0.04 0.43 0.27 -0.03 -0.31 8 1 -0.07 0.21 -0.46 -0.03 0.11 -0.23 -0.06 0.17 -0.36 9 1 0.19 -0.27 -0.39 0.09 -0.14 -0.20 0.15 -0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 90.28122 90.30406 144.21132 X 0.95199 0.27303 -0.13847 Y -0.26545 0.96151 0.07094 Z 0.15251 -0.03078 0.98782 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.95938 0.95914 0.60060 Rotational constants (GHZ): 19.99022 19.98516 12.51456 Zero-point vibrational energy 211604.1 (Joules/Mol) 50.57459 (Kcal/Mol) Vibrational temperatures: 1049.28 1049.90 1227.32 1276.60 1276.97 (Kelvin) 1502.34 1502.73 1540.13 1636.55 1720.51 1721.01 1752.49 2072.14 2072.78 2155.71 4490.43 4490.67 4503.50 4609.70 4609.93 4639.51 Zero-point correction= 0.080596 (Hartree/Particle) Thermal correction to Energy= 0.083987 Thermal correction to Enthalpy= 0.084932 Thermal correction to Gibbs Free Energy= 0.056291 Sum of electronic and zero-point Energies= -117.817285 Sum of electronic and thermal Energies= -117.813894 Sum of electronic and thermal Enthalpies= -117.812950 Sum of electronic and thermal Free Energies= -117.841590 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.703 11.198 60.279 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 21.691 Vibrational 50.925 5.236 1.453 Q Log10(Q) Ln(Q) Total Bot 0.128227D-25 -25.892021 -59.618581 Total V=0 0.151135D+12 11.179366 25.741441 Vib (Bot) 0.974819D-37 -37.011076 -85.221152 Vib (V=0) 0.114897D+01 0.060310 0.138870 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.122743D+05 4.088998 9.415267 stabilite de la fonction donde et reopt IR Spectrum 33 33 1 1 11 1 11 22 11 4 4 21 1 00 88 7 20 32 9 4 19 3 74 85 2 54 01 8 0 86 7 04 73 9 X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X 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 -0.000021620 -0.000029318 0.000000936 2 6 -0.000075362 0.000016324 -0.000012792 3 6 0.000052013 -0.000057967 0.000010770 4 1 -0.000002770 0.000017587 -0.000008616 5 1 0.000012165 0.000010951 0.000012250 6 1 0.000012508 0.000004196 -0.000008834 7 1 0.000011327 0.000006148 0.000007017 8 1 0.000002506 0.000013402 0.000007340 9 1 0.000009233 0.000018677 -0.000008072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075362 RMS 0.000024064 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.334415D+00 2 0.176880D+00 0.512716D+00 3 -0.579039D-01 0.350792D-01 0.645222D+00 4 -0.175689D+00 -0.114539D+00 -0.634253D-02 0.621621D+00 5 -0.622548D-01 -0.618907D-01 -0.950072D-02 -0.133865D-01 0.217483D+00 6 -0.100749D-01 -0.167472D-01 -0.726056D-01 -0.377905D-02 0.296828D-01 7 -0.140464D-01 0.199227D-01 0.681821D-02 -0.164094D+00 0.670299D-01 8 -0.323167D-01 -0.224265D+00 0.640580D-02 0.119255D+00 -0.699977D-01 9 0.105648D-01 0.137007D-01 -0.718559D-01 -0.213994D-01 0.919433D-02 10 -0.440064D-01 -0.278605D-01 -0.341669D-01 -0.380835D-02 -0.141369D-01 11 -0.285350D-01 -0.116326D+00 -0.122832D+00 -0.125127D-03 -0.366165D-02 12 -0.363806D-01 -0.126407D+00 -0.257391D+00 0.120857D-02 0.963015D-03 13 -0.811527D-01 -0.493213D-01 0.951423D-01 -0.105467D-01 -0.968137D-02 14 -0.486666D-01 -0.854506D-01 0.891340D-01 0.431503D-04 -0.424050D-02 15 0.973510D-01 0.927046D-01 -0.251269D+00 -0.380217D-02 -0.344265D-02 16 -0.881539D-02 0.971728D-03 -0.149390D-01 -0.922564D-01 -0.492280D-02 17 -0.645644D-02 -0.248777D-02 -0.240685D-01 -0.524035D-02 -0.339711D-01 18 0.213679D-02 0.798299D-03 0.220290D-02 -0.106360D+00 -0.139402D-01 19 -0.116257D-01 0.294793D-02 0.112273D-01 -0.162398D+00 0.135182D-01 20 -0.133886D-01 0.768556D-03 0.217536D-01 0.139115D-01 -0.347455D-01 21 -0.417108D-02 0.178861D-03 0.171376D-02 0.142881D+00 -0.172427D-01 22 -0.174654D-02 -0.303229D-02 0.145608D-01 -0.299199D-02 0.103974D-01 23 0.436701D-02 -0.101598D-01 0.240433D-01 0.206574D-03 -0.469615D-02 24 0.297969D-03 -0.256311D-02 0.282358D-02 0.112277D-02 -0.679446D-03 25 0.266691D-02 -0.596895D-02 -0.143962D-01 -0.983678D-02 0.134369D-01 26 0.103712D-01 -0.129048D-01 -0.200142D-01 -0.125098D-03 -0.427985D-02 27 -0.181997D-02 0.325569D-02 0.115946D-02 -0.352940D-02 0.496556D-02 6 7 8 9 10 6 0.653285D+00 7 -0.176953D-01 0.312119D+00 8 0.164844D-01 -0.170489D+00 0.528237D+00 9 -0.759718D-01 -0.360283D-01 -0.146950D-01 0.651843D+00 10 -0.265091D-01 -0.180149D-02 0.424599D-02 0.125700D-01 0.473409D-01 11 0.195308D-02 -0.488831D-02 -0.127924D-01 -0.228091D-01 0.316170D-01 12 -0.163593D-02 0.114349D-02 0.463158D-02 0.551542D-02 0.392698D-01 13 0.256217D-01 0.224471D-02 0.317721D-02 -0.136466D-01 0.189426D-02 14 -0.107670D-02 -0.114244D-01 -0.996716D-02 0.224381D-01 0.733711D-02 15 0.569935D-02 -0.508814D-03 -0.164800D-02 -0.137570D-02 0.935372D-02 16 -0.102103D+00 -0.850704D-02 -0.240785D-02 -0.131287D-01 -0.251575D-02 17 -0.141087D-01 0.717982D-02 0.425090D-03 0.252040D-01 -0.509748D-02 18 -0.291620D+00 0.117894D-02 -0.685632D-03 -0.103651D-02 0.264814D-03 19 0.138652D+00 -0.107985D-01 -0.856742D-03 0.100068D-01 0.159830D-02 20 -0.171448D-01 0.132908D-01 -0.289234D-02 -0.218338D-01 0.285639D-02 21 -0.220793D+00 -0.595018D-02 0.723128D-03 0.462882D-02 -0.825628D-04 22 -0.282287D-01 -0.410532D-01 0.197479D-01 -0.302139D-01 0.217221D-03 23 0.195660D-03 0.201472D-01 -0.885197D-01 0.101784D+00 -0.192912D-02 24 -0.137613D-02 -0.322686D-01 0.105505D+00 -0.288248D+00 -0.495085D-03 25 0.241164D-01 -0.740634D-01 0.596441D-01 0.812753D-01 0.108133D-02 26 0.761472D-03 0.592314D-01 -0.120228D+00 -0.112983D+00 0.296751D-02 27 0.501853D-02 0.833106D-01 -0.116721D+00 -0.223500D+00 -0.204619D-03 11 12 13 14 15 11 0.126356D+00 12 0.132915D+00 0.265349D+00 13 0.299991D-02 -0.510260D-02 0.871139D-01 14 0.721850D-02 -0.126917D-01 0.539210D-01 0.932256D-01 15 0.108181D-01 -0.155390D-01 -0.101762D+00 -0.981837D-01 0.258789D+00 16 0.123634D-02 -0.252676D-03 0.175071D-02 -0.118676D-02 -0.231990D-03 17 0.592927D-04 -0.444881D-03 0.274558D-02 0.609199D-03 0.775829D-03 18 0.324088D-03 0.662656D-03 -0.206756D-03 0.395546D-03 0.111793D-02 19 -0.955100D-03 0.505752D-03 -0.235154D-02 0.122932D-02 -0.780607D-03 20 0.483143D-03 0.116300D-03 -0.508428D-02 0.107678D-04 -0.896492D-03 21 -0.594240D-03 0.136652D-02 -0.391919D-03 0.106897D-03 0.541147D-03 22 0.199473D-02 -0.773622D-03 0.108686D-02 -0.325730D-02 0.220156D-03 23 0.211295D-02 -0.141379D-03 0.306848D-02 -0.354659D-02 0.380522D-03 24 0.486623D-04 0.110145D-02 -0.100166D-03 -0.510553D-03 0.663464D-03 25 -0.334453D-02 0.381955D-03 -0.395917D-04 0.200446D-02 0.160579D-03 26 -0.344940D-02 0.105892D-02 -0.182519D-02 0.214081D-02 -0.508289D-03 27 0.176487D-03 0.571115D-03 0.445877D-03 0.388210D-03 0.137296D-02 16 17 18 19 20 16 0.101098D+00 17 0.550847D-02 0.359389D-01 18 0.113602D+00 0.142914D-01 0.302081D+00 19 0.986126D-02 -0.103627D-02 -0.103142D-01 0.176304D+00 20 0.838252D-03 -0.959253D-03 -0.645276D-03 -0.146397D-01 0.367574D-01 21 0.175439D-01 -0.152959D-02 -0.153019D-01 -0.149107D+00 0.176688D-01 22 -0.226117D-02 0.523647D-02 -0.449538D-03 0.150737D-02 -0.290460D-02 23 -0.110905D-02 -0.167192D-03 -0.222985D-03 0.971895D-03 0.694240D-03 24 -0.644488D-04 0.550390D-03 0.632629D-03 0.371370D-03 -0.331720D-04 25 0.164534D-02 -0.283981D-02 0.147765D-03 -0.209645D-02 0.512036D-02 26 0.107167D-02 0.552780D-03 -0.315222D-03 -0.117955D-02 -0.116977D-03 27 -0.426820D-03 -0.669978D-03 0.126178D-02 -0.561227D-03 0.101491D-02 21 22 23 24 25 21 0.226140D+00 22 0.359693D-03 0.439696D-01 23 0.676451D-03 -0.224868D-01 0.966355D-01 24 0.128442D-02 0.351039D-01 -0.112201D+00 0.298455D+00 25 -0.108244D-02 0.127191D-02 -0.323618D-02 -0.396768D-02 0.793707D-01 26 0.123245D-04 -0.569552D-02 0.764670D-02 0.988390D-02 -0.648164D-01 27 0.419667D-03 0.942128D-02 -0.145139D-01 -0.153360D-01 -0.866357D-01 26 27 26 0.130639D+00 27 0.122104D+00 0.229032D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.349301D+00 2 0.615941D-01 0.349443D+00 3 0.166883D-02 0.169387D-02 0.353932D+00 4 0.168429D-02 0.167459D-02 0.153488D-02 0.353970D+00 5 0.528006D-02 -0.191405D-02 -0.647251D-03 0.555409D-03 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0.162839D-02 -0.241311D-01 0.138128D-03 0.144805D-03 0.407737D-03 21 0.232992D-02 0.147865D-03 -0.176740D-02 0.142954D-02 0.147851D-02 22 -0.222969D-02 -0.173847D-03 -0.142901D-02 0.176998D-02 0.307626D-02 23 0.434110D-01 0.517487D-01 -0.247834D-02 -0.303581D-02 0.272601D-03 24 0.388514D-01 0.514270D-01 -0.213995D-02 -0.269538D-02 0.187036D-02 25 -0.388447D-01 -0.514256D-01 0.270245D-02 0.213669D-02 -0.176160D-02 26 -0.434044D-01 -0.517473D-01 0.304084D-02 0.247712D-02 -0.163842D-03 27 0.173080D-03 0.229929D-02 0.140788D-02 -0.177349D-02 0.261071D-02 28 -0.134227D-03 -0.230319D-02 0.174894D-02 -0.143157D-02 0.239341D-02 29 -0.514014D-01 -0.388638D-01 0.216263D-02 0.269162D-02 -0.137967D-02 30 -0.517087D-01 -0.434663D-01 0.250369D-02 0.303355D-02 -0.159697D-02 31 0.516607D-01 0.434900D-01 -0.303838D-02 -0.246415D-02 0.108891D-02 32 0.513534D-01 0.388876D-01 -0.269732D-02 -0.212222D-02 0.871611D-03 6 7 8 9 10 6 0.354016D+00 7 0.547768D-03 0.353888D+00 8 -0.641192D-03 0.152188D-02 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PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Leave Link 9999 at Tue Mar 17 19:12:13 2009, MaxMem= 157286400 cpu: 0.0 Job cpu time: 0 days 1 hours 39 minutes 53.4 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 17 19:12:13 2009. (Enter /apps/gaussian/g03_e01/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/CC-pVDZ Freq ----------------------------------------------------------------- 1/8=5,10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/15=1,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,70=2,71=2,74=-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; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/8=5,10=4,30=1,46=1/3; 99//99; Leave Link 1 at Tue Mar 17 19:12:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) --------------------------------------- stabilite de la fonction donde et reopt --------------------------------------- Redundant internal coordinates taken from checkpoint file: /work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk9.chk Charge = 0 Multiplicity = 1 C,0,-0.205479187,-0.3294081156,-0.0022583195 C,0,1.1138260197,0.3947821327,0.1306932548 C,0,-0.1573841471,1.1771716779,-0.1037243365 H,0,-0.3884083577,-0.9005892161,-0.9158500457 H,0,-0.6429294937,-0.7702043282,0.8970209095 H,0,1.5741039489,0.446666922,1.1205516792 H,0,1.8281965686,0.3164314066,-0.6926408432 H,0,-0.3077216158,1.6310320476,-1.0864699194 H,0,-0.561943056,1.7611623129,0.7267101909 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 Tue Mar 17 19:12:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5108 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0929 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0929 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 60.0075 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.0499 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 118.0633 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.0591 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 118.0492 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 114.2095 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 118.049 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 118.0431 calculate D2E/DX2 analytically ! ! A9 A(6,2,7) 114.234 calculate D2E/DX2 analytically ! ! A10 A(1,3,8) 118.0444 calculate D2E/DX2 analytically ! ! A11 A(1,3,9) 118.039 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 114.2337 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) 107.9163 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -107.9123 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,6) -144.1534 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,7) 0.018 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) 0.0038 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,7) 144.1752 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,8) 107.9216 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,9) -107.9218 calculate D2E/DX2 analytically ! ! D9 D(4,1,3,8) 0.0065 calculate D2E/DX2 analytically ! ! D10 D(4,1,3,9) 144.1631 calculate D2E/DX2 analytically ! ! D11 D(5,1,3,8) -144.1427 calculate D2E/DX2 analytically ! ! D12 D(5,1,3,9) 0.0139 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 19:12:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205479 -0.329408 -0.002258 2 6 0 1.113826 0.394782 0.130693 3 6 0 -0.157384 1.177172 -0.103724 4 1 0 -0.388408 -0.900589 -0.915850 5 1 0 -0.642929 -0.770204 0.897021 6 1 0 1.574104 0.446667 1.120552 7 1 0 1.828197 0.316431 -0.692641 8 1 0 -0.307722 1.631032 -1.086470 9 1 0 -0.561943 1.761162 0.726710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510859 0.000000 3 C 1.510758 1.510980 0.000000 4 H 1.092868 2.242755 2.242769 0.000000 5 H 1.092871 2.242909 2.242659 1.835288 0.000000 6 H 2.242746 1.092871 2.242887 3.132648 2.538893 7 H 2.242671 1.092860 2.242817 2.538562 3.132773 8 H 2.242609 2.242899 1.092877 2.538647 3.132497 9 H 2.242531 2.242863 1.092856 3.132577 2.538382 6 7 8 9 6 H 0.000000 7 H 1.835536 0.000000 8 H 3.132879 2.538784 0.000000 9 H 2.538840 3.132822 1.835534 0.000000 Symmetry turned off by external request. Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 19.9902179 19.9851621 12.5145595 Leave Link 202 at Tue Mar 17 19:12:18 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 75.3757708744 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 Tue Mar 17 19:12:20 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= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 19:12:21 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 19:12:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk9.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.0000 Leave Link 401 at Tue Mar 17 19:12:25 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. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950156. IEnd= 111602 IEndB= 111602 NGot= 157286400 MDV= 149071775 LenX= 149071775 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= -117.897881224271 DIIS: error= 3.43D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897881224271 IErMin= 1 ErrMin= 3.43D-09 ErrMax= 3.43D-09 EMaxC= 1.00D-01 BMatC= 2.10D-15 BMatP= 2.10D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=5.88D-10 MaxDP=6.29D-09 OVMax= 1.25D-08 SCF Done: E(UB+HF-LYP) = -117.897881224 A.U. after 1 cycles Convg = 0.5878D-09 -V/T = 2.0090 S**2 = 0.0000 KE= 1.168436356125D+02 PE=-4.229166206094D+02 EE= 1.127993328982D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 19:12:29 2009, MaxMem= 157286400 cpu: 2.4 (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 Tue Mar 17 19:12:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Tue Mar 17 19:12:32 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 Tue Mar 17 19:12:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Tue Mar 17 19:13:33 2009, MaxMem= 157286400 cpu: 57.5 (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. 11 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.53D-15 Conv= 1.00D-12. Inverted reduced A of dimension 149 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 31.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Mar 17 19:14:27 2009, MaxMem= 157286400 cpu: 53.1 (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 -- -10.18756 -10.18728 -10.18726 -0.84672 -0.59339 Alpha occ. eigenvalues -- -0.59335 -0.48869 -0.46200 -0.36005 -0.35999 Alpha occ. eigenvalues -- -0.29345 -0.29342 Alpha virt. eigenvalues -- 0.06747 0.07765 0.11084 0.11086 0.14324 Alpha virt. eigenvalues -- 0.18066 0.18068 0.24428 0.24435 0.38085 Alpha virt. eigenvalues -- 0.39253 0.47876 0.47886 0.52873 0.55891 Alpha virt. eigenvalues -- 0.55899 0.61673 0.63619 0.63627 0.65879 Alpha virt. eigenvalues -- 0.66288 0.66294 0.68112 0.68114 0.79752 Alpha virt. eigenvalues -- 1.13292 1.17181 1.17185 1.19024 1.19031 Alpha virt. eigenvalues -- 1.19200 1.43570 1.45866 1.45877 1.55625 Alpha virt. eigenvalues -- 1.55630 1.57989 1.58000 1.60512 1.71612 Alpha virt. eigenvalues -- 1.72011 1.72556 1.72558 1.78183 1.78189 Alpha virt. eigenvalues -- 1.92345 1.92347 2.07600 2.08873 2.08942 Alpha virt. eigenvalues -- 2.08945 2.28874 2.28890 2.31046 2.35799 Alpha virt. eigenvalues -- 2.42023 2.56992 2.57012 2.75903 2.75914 Beta occ. eigenvalues -- -10.18756 -10.18728 -10.18726 -0.84672 -0.59339 Beta occ. eigenvalues -- -0.59335 -0.48869 -0.46200 -0.36005 -0.35999 Beta occ. eigenvalues -- -0.29345 -0.29342 Beta virt. eigenvalues -- 0.06747 0.07765 0.11084 0.11086 0.14324 Beta virt. eigenvalues -- 0.18066 0.18068 0.24428 0.24435 0.38085 Beta virt. eigenvalues -- 0.39253 0.47876 0.47886 0.52873 0.55891 Beta virt. eigenvalues -- 0.55899 0.61673 0.63619 0.63627 0.65879 Beta virt. eigenvalues -- 0.66288 0.66294 0.68112 0.68114 0.79752 Beta virt. eigenvalues -- 1.13292 1.17181 1.17185 1.19024 1.19031 Beta virt. eigenvalues -- 1.19200 1.43570 1.45866 1.45877 1.55625 Beta virt. eigenvalues -- 1.55630 1.57989 1.58000 1.60512 1.71612 Beta virt. eigenvalues -- 1.72011 1.72556 1.72558 1.78183 1.78189 Beta virt. eigenvalues -- 1.92345 1.92347 2.07600 2.08873 2.08942 Beta virt. eigenvalues -- 2.08945 2.28874 2.28890 2.31046 2.35799 Beta virt. eigenvalues -- 2.42023 2.56992 2.57012 2.75903 2.75914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.630666 0.346712 0.346722 0.388599 0.388604 -0.014346 2 C 0.346712 4.630675 0.346694 -0.014330 -0.014330 0.388604 3 C 0.346722 0.346694 4.630658 -0.014339 -0.014340 -0.014326 4 H 0.388599 -0.014330 -0.014339 0.675671 -0.045617 0.004483 5 H 0.388604 -0.014330 -0.014340 -0.045617 0.675659 -0.010448 6 H -0.014346 0.388604 -0.014326 0.004483 -0.010448 0.675610 7 H -0.014327 0.388595 -0.014329 -0.010451 0.004483 -0.045601 8 H -0.014348 -0.014326 0.388599 -0.010453 0.004484 0.004481 9 H -0.014336 -0.014328 0.388594 0.004485 -0.010455 -0.010445 7 8 9 1 C -0.014327 -0.014348 -0.014336 2 C 0.388595 -0.014326 -0.014328 3 C -0.014329 0.388599 0.388594 4 H -0.010451 -0.010453 0.004485 5 H 0.004483 0.004484 -0.010455 6 H -0.045601 0.004481 -0.010445 7 H 0.675608 -0.010446 0.004481 8 H -0.010446 0.675629 -0.045603 9 H 0.004481 -0.045603 0.675630 Mulliken atomic charges: 1 1 C -0.043945 2 C -0.043966 3 C -0.043935 4 H 0.021952 5 H 0.021960 6 H 0.021989 7 H 0.021986 8 H 0.021982 9 H 0.021976 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000032 2 C 0.000009 3 C 0.000023 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 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 spin densities= 0.00000 APT atomic charges: 1 1 C 0.021770 2 C 0.021639 3 C 0.021682 4 H -0.010881 5 H -0.010883 6 H -0.010824 7 H -0.010824 8 H -0.010834 9 H -0.010845 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C -0.000009 3 C 0.000003 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): = 177.5034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6094 YY= -20.6422 ZZ= -18.5232 XY= -0.0221 XZ= -0.2988 YZ= 0.1531 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6844 YY= -0.7173 ZZ= 1.4017 XY= -0.0221 XZ= -0.2988 YZ= 0.1531 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6462 YYY= -25.5239 ZZZ= -0.4559 XYY= -7.0455 XXY= -8.7072 XXZ= -0.0507 XZZ= -4.6113 YZZ= -7.6334 YYZ= -0.3133 XYZ= 0.0257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.0025 YYYY= -108.9382 ZZZZ= -41.4021 XXXY= -6.0598 XXXZ= -3.9382 YYYX= -8.9958 YYYZ= 1.5782 ZZZX= -2.6767 ZZZY= 1.1251 XXYY= -35.0659 XXZZ= -21.0517 YYZZ= -23.0475 XXYZ= 0.7110 YYXZ= -1.3786 ZZXY= -1.8914 N-N= 7.537577087442D+01 E-N=-4.229166202810D+02 KE= 1.168436356125D+02 Exact polarizability: 32.042 0.013 32.058 0.189 -0.097 30.715 Approx polarizability: 42.668 0.012 42.680 0.193 -0.099 41.310 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 C(13) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 17 19:14:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 19:14:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 19:14:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 19:15:24 2009, MaxMem= 157286400 cpu: 50.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.31931920D-04-9.13054207D-05-8.65872389D-06 Polarizability= 3.20423084D+01 1.25634682D-02 3.20575762D+01 1.89426175D-01-9.69489045D-02 3.07146603D+01 Full mass-weighted force constant matrix: Low frequencies --- -19.4435 -0.0008 0.0003 0.0004 4.0012 22.2143 Low frequencies --- 729.2883 729.7214 853.0278 Diagonal vibrational polarizability: 0.7979762 0.8084719 0.1257138 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 -- 729.2879 729.7209 853.0277 Red. masses -- 1.0230 1.0230 1.0444 Frc consts -- 0.3206 0.3209 0.4478 IR Inten -- 0.0000 0.0001 0.7077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 2 6 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.03 3 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.03 4 1 -0.18 -0.27 0.18 0.38 -0.22 0.06 0.21 0.29 -0.19 5 1 0.13 0.30 0.18 -0.38 0.22 -0.07 -0.16 -0.32 -0.20 6 1 0.17 -0.38 -0.04 0.30 0.21 -0.13 0.38 -0.02 -0.15 7 1 -0.14 0.37 -0.14 -0.26 -0.24 -0.17 -0.33 -0.01 -0.25 8 1 0.42 0.05 -0.03 0.03 0.36 0.14 0.19 -0.33 -0.15 9 1 -0.40 -0.06 -0.14 -0.07 -0.34 0.18 -0.14 0.30 -0.24 4 5 6 A A A Frequencies -- 887.2814 887.5403 1044.1806 Red. masses -- 3.3477 3.3590 1.3160 Frc consts -- 1.5528 1.5590 0.8454 IR Inten -- 17.1814 17.1480 6.0562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.27 -0.02 0.26 0.04 0.03 0.04 -0.06 0.01 2 6 0.25 -0.11 0.04 -0.12 -0.22 0.00 -0.03 0.07 -0.01 3 6 -0.20 -0.14 -0.02 -0.15 0.24 -0.04 0.12 0.06 0.01 4 1 -0.12 0.31 -0.02 0.38 -0.07 0.08 -0.23 0.13 -0.06 5 1 -0.12 0.30 -0.06 0.38 -0.07 0.04 -0.23 0.13 -0.03 6 1 0.21 -0.19 0.07 -0.11 -0.41 0.00 -0.02 -0.29 0.00 7 1 0.21 -0.19 0.02 -0.11 -0.41 0.03 -0.02 -0.29 0.03 8 1 -0.38 -0.24 -0.03 -0.15 0.19 -0.06 -0.50 -0.27 -0.05 9 1 -0.38 -0.24 -0.04 -0.16 0.19 0.00 -0.50 -0.27 -0.05 7 8 9 A A A Frequencies -- 1044.4487 1070.4422 1137.4587 Red. masses -- 1.3139 1.4289 1.0078 Frc consts -- 0.8445 0.9646 0.7683 IR Inten -- 6.0958 0.0003 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 -0.02 0.09 -0.06 0.02 0.00 0.00 0.00 2 6 0.02 0.11 -0.01 0.00 0.11 -0.01 0.00 0.00 0.00 3 6 0.01 -0.03 0.00 -0.10 -0.05 -0.01 0.00 0.00 0.00 4 1 0.42 -0.26 0.07 -0.34 0.21 -0.06 -0.34 0.21 -0.06 5 1 0.42 -0.26 0.09 -0.34 0.21 -0.06 0.34 -0.21 0.06 6 1 -0.01 -0.48 0.04 -0.01 -0.40 0.03 0.01 0.41 -0.03 7 1 -0.01 -0.48 0.02 -0.01 -0.40 0.03 -0.01 -0.40 0.03 8 1 0.02 0.00 0.02 0.35 0.19 0.03 0.36 0.20 0.04 9 1 0.02 0.00 -0.02 0.35 0.19 0.03 -0.35 -0.20 -0.04 10 11 12 A A A Frequencies -- 1195.8151 1196.1667 1218.0425 Red. masses -- 1.4505 1.4506 2.4086 Frc consts -- 1.2221 1.2228 2.1054 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.15 0.01 0.00 -0.06 -0.11 -0.18 0.00 2 6 0.00 0.00 -0.02 -0.02 0.01 0.16 0.20 0.00 0.03 3 6 0.02 -0.01 -0.13 0.01 -0.01 -0.10 -0.10 0.18 -0.03 4 1 0.08 0.38 -0.10 -0.39 0.06 -0.03 -0.21 -0.31 0.07 5 1 -0.06 -0.39 -0.06 0.38 -0.06 0.09 -0.18 -0.32 -0.08 6 1 -0.07 -0.39 0.03 0.40 -0.07 -0.02 0.38 -0.02 -0.02 7 1 0.07 0.39 -0.01 -0.38 0.06 -0.14 0.36 0.00 0.13 8 1 0.06 0.39 0.05 -0.39 0.07 -0.01 -0.19 0.33 0.03 9 1 -0.07 -0.38 0.09 0.38 -0.06 0.11 -0.16 0.32 -0.12 13 14 15 A A A Frequencies -- 1440.2111 1440.6572 1498.2971 Red. masses -- 1.0885 1.0885 1.4025 Frc consts -- 1.3303 1.3310 1.8550 IR Inten -- 0.6413 0.6421 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 0.02 0.02 0.00 -0.06 -0.09 0.00 2 6 0.01 0.01 0.00 0.07 0.00 0.01 0.11 0.00 0.02 3 6 -0.02 0.05 -0.01 0.03 -0.03 0.01 -0.05 0.10 -0.01 4 1 -0.26 -0.35 0.29 -0.13 -0.15 0.13 0.20 0.24 -0.25 5 1 -0.18 -0.39 -0.30 -0.09 -0.17 -0.14 0.12 0.28 0.26 6 1 -0.06 -0.01 0.03 -0.51 0.03 0.26 -0.34 0.03 0.21 7 1 -0.05 -0.01 -0.04 -0.42 -0.01 -0.39 -0.27 -0.01 -0.30 8 1 0.21 -0.35 -0.21 -0.17 0.25 0.16 0.18 -0.29 -0.22 9 1 0.13 -0.32 0.31 -0.11 0.23 -0.23 0.11 -0.25 0.30 16 17 18 A A A Frequencies -- 3121.0055 3121.1728 3130.0903 Red. masses -- 1.0505 1.0505 1.0643 Frc consts -- 6.0288 6.0295 6.1436 IR Inten -- 24.2286 24.2124 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.02 -0.03 0.00 -0.02 -0.04 0.00 2 6 -0.02 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 3 6 -0.02 0.04 -0.01 0.00 0.01 0.00 -0.02 0.04 -0.01 4 1 -0.06 -0.18 -0.31 0.07 0.23 0.38 0.06 0.20 0.35 5 1 -0.14 -0.14 0.30 0.18 0.17 -0.38 0.16 0.15 -0.34 6 1 0.08 0.01 0.18 0.21 0.03 0.49 -0.16 -0.02 -0.38 7 1 0.13 -0.01 -0.15 0.34 -0.04 -0.41 -0.26 0.03 0.32 8 1 0.07 -0.23 0.52 0.01 -0.04 0.08 0.05 -0.16 0.37 9 1 0.21 -0.29 -0.44 0.03 -0.05 -0.07 0.14 -0.20 -0.31 19 20 21 A A A Frequencies -- 3203.9034 3204.0661 3224.6218 Red. masses -- 1.1196 1.1196 1.1157 Frc consts -- 6.7711 6.7718 6.8354 IR Inten -- 0.0001 0.0007 31.8746 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 -0.01 0.00 0.04 -0.01 0.00 0.06 2 6 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.01 0.00 0.06 3 6 -0.01 0.01 0.07 -0.01 0.00 0.04 -0.01 0.00 0.06 4 1 0.08 0.25 0.40 -0.05 -0.17 -0.26 -0.07 -0.21 -0.34 5 1 -0.19 -0.19 0.40 0.12 0.13 -0.26 0.16 0.16 -0.33 6 1 0.01 0.01 0.03 0.24 0.03 0.52 -0.17 -0.02 -0.37 7 1 -0.02 0.00 0.02 -0.37 0.04 0.43 0.27 -0.03 -0.31 8 1 -0.07 0.21 -0.46 -0.03 0.11 -0.23 -0.06 0.17 -0.36 9 1 0.19 -0.27 -0.39 0.09 -0.14 -0.20 0.15 -0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 90.28122 90.30406 144.21132 X 0.95199 0.27303 -0.13847 Y -0.26545 0.96151 0.07094 Z 0.15251 -0.03078 0.98782 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.95938 0.95914 0.60060 Rotational constants (GHZ): 19.99022 19.98516 12.51456 Zero-point vibrational energy 211604.1 (Joules/Mol) 50.57459 (Kcal/Mol) Vibrational temperatures: 1049.28 1049.90 1227.32 1276.60 1276.97 (Kelvin) 1502.34 1502.73 1540.13 1636.55 1720.51 1721.02 1752.49 2072.14 2072.78 2155.71 4490.43 4490.67 4503.50 4609.70 4609.93 4639.51 Zero-point correction= 0.080596 (Hartree/Particle) Thermal correction to Energy= 0.083987 Thermal correction to Enthalpy= 0.084932 Thermal correction to Gibbs Free Energy= 0.056291 Sum of electronic and zero-point Energies= -117.817285 Sum of electronic and thermal Energies= -117.813894 Sum of electronic and thermal Enthalpies= -117.812950 Sum of electronic and thermal Free Energies= -117.841590 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.703 11.198 60.279 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 21.691 Vibrational 50.925 5.236 1.453 Q Log10(Q) Ln(Q) Total Bot 0.128227D-25 -25.892021 -59.618582 Total V=0 0.151135D+12 11.179366 25.741441 Vib (Bot) 0.974818D-37 -37.011076 -85.221153 Vib (V=0) 0.114897D+01 0.060310 0.138870 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.122743D+05 4.088998 9.415267 stabilite de la fonction donde et reopt IR Spectrum 33 33 1 1 11 1 11 22 11 4 4 21 1 00 88 7 20 32 9 4 19 3 74 85 2 54 01 8 0 86 7 04 73 9 X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X 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 -0.000021614 -0.000029308 0.000000937 2 6 -0.000075367 0.000016320 -0.000012792 3 6 0.000052012 -0.000057973 0.000010772 4 1 -0.000002768 0.000017589 -0.000008611 5 1 0.000012167 0.000010953 0.000012245 6 1 0.000012508 0.000004195 -0.000008836 7 1 0.000011326 0.000006147 0.000007018 8 1 0.000002504 0.000013402 0.000007341 9 1 0.000009232 0.000018675 -0.000008074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075367 RMS 0.000024064 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.334415D+00 2 0.176880D+00 0.512716D+00 3 -0.579039D-01 0.350792D-01 0.645222D+00 4 -0.175689D+00 -0.114539D+00 -0.634253D-02 0.621621D+00 5 -0.622548D-01 -0.618907D-01 -0.950072D-02 -0.133865D-01 0.217483D+00 6 -0.100749D-01 -0.167472D-01 -0.726056D-01 -0.377905D-02 0.296828D-01 7 -0.140464D-01 0.199227D-01 0.681821D-02 -0.164094D+00 0.670299D-01 8 -0.323167D-01 -0.224265D+00 0.640579D-02 0.119255D+00 -0.699977D-01 9 0.105648D-01 0.137007D-01 -0.718559D-01 -0.213994D-01 0.919433D-02 10 -0.440064D-01 -0.278605D-01 -0.341669D-01 -0.380835D-02 -0.141369D-01 11 -0.285350D-01 -0.116326D+00 -0.122832D+00 -0.125126D-03 -0.366165D-02 12 -0.363806D-01 -0.126407D+00 -0.257391D+00 0.120857D-02 0.963016D-03 13 -0.811527D-01 -0.493213D-01 0.951423D-01 -0.105467D-01 -0.968137D-02 14 -0.486666D-01 -0.854506D-01 0.891340D-01 0.431516D-04 -0.424050D-02 15 0.973510D-01 0.927046D-01 -0.251269D+00 -0.380217D-02 -0.344265D-02 16 -0.881539D-02 0.971728D-03 -0.149390D-01 -0.922564D-01 -0.492280D-02 17 -0.645644D-02 -0.248776D-02 -0.240685D-01 -0.524035D-02 -0.339711D-01 18 0.213679D-02 0.798300D-03 0.220290D-02 -0.106360D+00 -0.139402D-01 19 -0.116257D-01 0.294793D-02 0.112273D-01 -0.162398D+00 0.135183D-01 20 -0.133886D-01 0.768557D-03 0.217536D-01 0.139115D-01 -0.347455D-01 21 -0.417108D-02 0.178860D-03 0.171376D-02 0.142881D+00 -0.172427D-01 22 -0.174654D-02 -0.303229D-02 0.145608D-01 -0.299199D-02 0.103974D-01 23 0.436701D-02 -0.101598D-01 0.240433D-01 0.206573D-03 -0.469615D-02 24 0.297969D-03 -0.256311D-02 0.282358D-02 0.112277D-02 -0.679446D-03 25 0.266691D-02 -0.596895D-02 -0.143962D-01 -0.983678D-02 0.134369D-01 26 0.103712D-01 -0.129048D-01 -0.200142D-01 -0.125099D-03 -0.427985D-02 27 -0.181997D-02 0.325569D-02 0.115945D-02 -0.352940D-02 0.496556D-02 6 7 8 9 10 6 0.653285D+00 7 -0.176953D-01 0.312119D+00 8 0.164844D-01 -0.170489D+00 0.528237D+00 9 -0.759718D-01 -0.360283D-01 -0.146950D-01 0.651843D+00 10 -0.265091D-01 -0.180149D-02 0.424599D-02 0.125700D-01 0.473409D-01 11 0.195308D-02 -0.488831D-02 -0.127924D-01 -0.228091D-01 0.316170D-01 12 -0.163593D-02 0.114349D-02 0.463158D-02 0.551542D-02 0.392698D-01 13 0.256217D-01 0.224471D-02 0.317721D-02 -0.136466D-01 0.189426D-02 14 -0.107670D-02 -0.114244D-01 -0.996716D-02 0.224381D-01 0.733711D-02 15 0.569935D-02 -0.508814D-03 -0.164800D-02 -0.137570D-02 0.935372D-02 16 -0.102103D+00 -0.850704D-02 -0.240785D-02 -0.131287D-01 -0.251575D-02 17 -0.141087D-01 0.717982D-02 0.425089D-03 0.252040D-01 -0.509748D-02 18 -0.291620D+00 0.117894D-02 -0.685633D-03 -0.103650D-02 0.264814D-03 19 0.138652D+00 -0.107985D-01 -0.856743D-03 0.100068D-01 0.159830D-02 20 -0.171448D-01 0.132908D-01 -0.289234D-02 -0.218338D-01 0.285639D-02 21 -0.220793D+00 -0.595018D-02 0.723129D-03 0.462882D-02 -0.825629D-04 22 -0.282287D-01 -0.410532D-01 0.197479D-01 -0.302139D-01 0.217221D-03 23 0.195660D-03 0.201472D-01 -0.885197D-01 0.101784D+00 -0.192912D-02 24 -0.137613D-02 -0.322686D-01 0.105505D+00 -0.288248D+00 -0.495085D-03 25 0.241164D-01 -0.740634D-01 0.596441D-01 0.812753D-01 0.108133D-02 26 0.761472D-03 0.592314D-01 -0.120228D+00 -0.112983D+00 0.296751D-02 27 0.501853D-02 0.833106D-01 -0.116721D+00 -0.223500D+00 -0.204619D-03 11 12 13 14 15 11 0.126356D+00 12 0.132915D+00 0.265349D+00 13 0.299991D-02 -0.510260D-02 0.871139D-01 14 0.721850D-02 -0.126917D-01 0.539210D-01 0.932256D-01 15 0.108181D-01 -0.155390D-01 -0.101762D+00 -0.981837D-01 0.258789D+00 16 0.123634D-02 -0.252676D-03 0.175071D-02 -0.118676D-02 -0.231990D-03 17 0.592928D-04 -0.444881D-03 0.274558D-02 0.609199D-03 0.775829D-03 18 0.324088D-03 0.662656D-03 -0.206755D-03 0.395546D-03 0.111793D-02 19 -0.955100D-03 0.505752D-03 -0.235154D-02 0.122932D-02 -0.780607D-03 20 0.483143D-03 0.116300D-03 -0.508429D-02 0.107678D-04 -0.896492D-03 21 -0.594240D-03 0.136652D-02 -0.391918D-03 0.106897D-03 0.541147D-03 22 0.199473D-02 -0.773622D-03 0.108686D-02 -0.325730D-02 0.220156D-03 23 0.211295D-02 -0.141379D-03 0.306848D-02 -0.354659D-02 0.380522D-03 24 0.486622D-04 0.110145D-02 -0.100167D-03 -0.510553D-03 0.663464D-03 25 -0.334453D-02 0.381955D-03 -0.395918D-04 0.200446D-02 0.160579D-03 26 -0.344940D-02 0.105892D-02 -0.182519D-02 0.214081D-02 -0.508289D-03 27 0.176486D-03 0.571115D-03 0.445877D-03 0.388210D-03 0.137296D-02 16 17 18 19 20 16 0.101098D+00 17 0.550847D-02 0.359389D-01 18 0.113602D+00 0.142914D-01 0.302081D+00 19 0.986126D-02 -0.103627D-02 -0.103142D-01 0.176304D+00 20 0.838252D-03 -0.959254D-03 -0.645277D-03 -0.146397D-01 0.367574D-01 21 0.175439D-01 -0.152959D-02 -0.153019D-01 -0.149107D+00 0.176688D-01 22 -0.226117D-02 0.523647D-02 -0.449538D-03 0.150737D-02 -0.290460D-02 23 -0.110905D-02 -0.167192D-03 -0.222985D-03 0.971894D-03 0.694240D-03 24 -0.644488D-04 0.550390D-03 0.632629D-03 0.371370D-03 -0.331719D-04 25 0.164534D-02 -0.283981D-02 0.147765D-03 -0.209645D-02 0.512036D-02 26 0.107167D-02 0.552780D-03 -0.315222D-03 -0.117955D-02 -0.116977D-03 27 -0.426820D-03 -0.669978D-03 0.126178D-02 -0.561227D-03 0.101491D-02 21 22 23 24 25 21 0.226140D+00 22 0.359693D-03 0.439696D-01 23 0.676451D-03 -0.224868D-01 0.966355D-01 24 0.128442D-02 0.351039D-01 -0.112201D+00 0.298455D+00 25 -0.108244D-02 0.127191D-02 -0.323618D-02 -0.396768D-02 0.793707D-01 26 0.123245D-04 -0.569552D-02 0.764670D-02 0.988390D-02 -0.648164D-01 27 0.419667D-03 0.942128D-02 -0.145139D-01 -0.153360D-01 -0.866357D-01 26 27 26 0.130639D+00 27 0.122104D+00 0.229032D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.349301D+00 2 0.615941D-01 0.349443D+00 3 0.166883D-02 0.169387D-02 0.353932D+00 4 0.168429D-02 0.167459D-02 0.153488D-02 0.353970D+00 5 0.528006D-02 -0.191405D-02 -0.647251D-03 0.555409D-03 0.353956D+00 6 0.528571D-02 -0.193783D-02 0.556082D-03 -0.644450D-03 0.152103D-02 7 -0.192527D-02 0.529126D-02 0.562142D-03 -0.644238D-03 -0.638558D-03 8 -0.190422D-02 0.526666D-02 -0.644725D-03 0.553273D-03 0.552271D-03 9 0.216952D+00 0.217184D+00 -0.495315D-02 -0.494887D-02 0.584561D-02 10 -0.413540D-01 -0.477468D-01 0.142040D-02 -0.335789D-02 0.561342D-03 11 -0.413565D-01 -0.476834D-01 -0.334066D-02 0.147913D-02 -0.314329D-02 12 -0.476797D-01 -0.413695D-01 0.144603D-02 -0.335919D-02 -0.259107D-02 13 -0.476807D-01 -0.414476D-01 -0.335321D-02 0.147059D-02 -0.255055D-03 14 0.270265D-01 0.270483D-01 0.417257D-02 0.413446D-02 0.111036D-02 15 0.132523D-01 -0.112391D-02 0.199762D-02 -0.194781D-02 -0.192477D-03 16 0.132772D-01 -0.107962D-02 -0.197679D-02 0.197856D-02 -0.788887D-02 17 -0.241410D-01 0.165490D-02 0.152071D-03 0.144847D-03 0.745825D-02 18 -0.110301D-02 0.132393D-01 -0.195472D-02 0.198103D-02 -0.721790D-03 19 -0.106009D-02 0.132560D-01 0.199410D-02 -0.194914D-02 0.949368D-04 20 0.162839D-02 -0.241311D-01 0.138128D-03 0.144805D-03 0.407737D-03 21 0.232992D-02 0.147866D-03 -0.176740D-02 0.142954D-02 0.147851D-02 22 -0.222969D-02 -0.173848D-03 -0.142901D-02 0.176998D-02 0.307627D-02 23 0.434110D-01 0.517487D-01 -0.247834D-02 -0.303582D-02 0.272602D-03 24 0.388514D-01 0.514270D-01 -0.213995D-02 -0.269538D-02 0.187036D-02 25 -0.388447D-01 -0.514256D-01 0.270245D-02 0.213669D-02 -0.176160D-02 26 -0.434044D-01 -0.517473D-01 0.304084D-02 0.247712D-02 -0.163842D-03 27 0.173080D-03 0.229929D-02 0.140788D-02 -0.177349D-02 0.261071D-02 28 -0.134228D-03 -0.230318D-02 0.174894D-02 -0.143157D-02 0.239341D-02 29 -0.514014D-01 -0.388638D-01 0.216263D-02 0.269162D-02 -0.137967D-02 30 -0.517087D-01 -0.434663D-01 0.250369D-02 0.303355D-02 -0.159697D-02 31 0.516607D-01 0.434900D-01 -0.303838D-02 -0.246415D-02 0.108891D-02 32 0.513534D-01 0.388876D-01 -0.269732D-02 -0.212222D-02 0.871611D-03 6 7 8 9 10 6 0.354016D+00 7 0.547767D-03 0.353888D+00 8 -0.641191D-03 0.152188D-02 0.353971D+00 9 0.585880D-02 0.584394D-02 0.585910D-02 0.778365D+00 10 -0.315014D-02 -0.269090D-03 -0.258351D-02 -0.177609D+00 0.725337D-01 11 0.557601D-03 -0.257672D-02 -0.272570D-03 -0.177533D+00 0.197577D-01 12 -0.269097D-03 -0.313109D-02 0.559155D-03 -0.177513D+00 0.471854D-01 13 -0.258517D-02 0.557735D-03 -0.315021D-02 -0.177662D+00 0.396146D-01 14 0.111719D-02 0.110561D-02 0.111732D-02 0.140322D+00 -0.423423D-01 15 -0.787585D-02 -0.708950D-03 0.790826D-04 -0.431376D-02 0.643150D-02 16 -0.192467D-03 0.657821D-04 -0.700960D-03 -0.425646D-02 -0.364037D-02 17 0.744715D-02 0.420475D-03 0.403754D-03 -0.109895D-01 0.187052D-02 18 0.995132D-04 -0.147573D-03 -0.789810D-02 -0.440400D-02 0.374354D-03 19 -0.741106D-03 -0.789862D-02 -0.156113D-03 -0.422544D-02 0.128526D-02 20 0.413703D-03 0.744339D-02 0.745095D-02 -0.109843D-01 0.244424D-02 21 -0.307143D-02 0.260484D-02 -0.239287D-02 0.181113D-01 0.644392D-03 22 -0.147408D-02 0.238584D-02 -0.261026D-02 -0.179905D-01 0.898483D-02 23 0.156815D-03 0.110362D-02 0.159448D-02 0.170370D+00 -0.398905D-01 24 0.175417D-02 0.884616D-03 0.137710D-02 0.134268D+00 -0.315500D-01 25 -0.188153D-02 -0.137500D-02 -0.877863D-03 -0.134269D+00 0.275255D-01 26 -0.284183D-03 -0.159400D-02 -0.109525D-02 -0.170371D+00 0.358659D-01 27 -0.238227D-02 0.143632D-02 -0.306639D-02 0.181436D-01 0.237243D-01 28 -0.261196D-02 0.306408D-02 -0.143643D-02 -0.180268D-01 0.313438D-01 29 -0.865151D-03 -0.178018D-02 -0.187733D-02 -0.134206D+00 0.225475D-01 30 -0.109483D-02 -0.152415D-03 -0.247367D-03 -0.170377D+00 0.301670D-01 31 0.160336D-02 0.248483D-03 0.157339D-03 0.170352D+00 -0.357868D-01 32 0.137368D-02 0.187625D-02 0.178730D-02 0.134181D+00 -0.281673D-01 11 12 13 14 15 11 0.725168D-01 12 0.395670D-01 0.724897D-01 13 0.472125D-01 0.197654D-01 0.725667D-01 14 -0.423455D-01 -0.423239D-01 -0.423634D-01 0.503714D-01 15 -0.362210D-02 0.132155D-02 0.362299D-03 -0.111579D-02 0.867208D-01 16 0.641419D-02 0.348681D-03 0.130241D-02 -0.109517D-02 -0.358080D-01 17 0.187855D-02 0.243297D-02 0.243423D-02 -0.112397D-02 -0.382209D-01 18 0.134219D-02 -0.358672D-02 0.643236D-02 -0.112382D-02 -0.408497D-02 19 0.364865D-03 0.640139D-02 -0.363002D-02 -0.110449D-02 0.516958D-02 20 0.241682D-02 0.186427D-02 0.187372D-02 -0.111563D-02 -0.526644D-03 21 -0.902291D-02 -0.313742D-01 0.237344D-01 0.295362D-02 -0.580597D-02 22 -0.664390D-03 -0.237559D-01 0.313461D-01 -0.293786D-02 0.165643D-02 23 -0.358568D-01 -0.301604D-01 -0.357984D-01 0.223593D-01 -0.860527D-02 24 -0.274983D-01 -0.225421D-01 -0.281866D-01 0.164678D-01 -0.114286D-02 25 0.315196D-01 0.281617D-01 0.225671D-01 -0.164649D-01 -0.620641D-02 26 0.398782D-01 0.357800D-01 0.301788D-01 -0.223564D-01 0.125600D-02 27 -0.313889D-01 -0.902860D-02 0.635124D-03 0.296582D-02 0.235190D-02 28 -0.237461D-01 -0.665964D-03 0.899596D-02 -0.293431D-02 0.308560D-02 29 0.281437D-01 0.315088D-01 0.275195D-01 -0.164542D-01 -0.326752D-02 30 0.357865D-01 0.398714D-01 0.358803D-01 -0.223543D-01 -0.253382D-02 31 -0.301510D-01 -0.358479D-01 -0.398888D-01 0.223456D-01 -0.381051D-02 32 -0.225082D-01 -0.274853D-01 -0.315280D-01 0.164455D-01 -0.307681D-02 16 17 18 19 20 16 0.867592D-01 17 -0.382643D-01 0.636333D-01 18 0.516408D-02 -0.526825D-03 0.867708D-01 19 -0.413576D-02 -0.509555D-03 -0.358038D-01 0.867303D-01 20 -0.507448D-03 0.729088D-03 -0.382445D-01 -0.382378D-01 0.636150D-01 21 -0.167015D-02 -0.596353D-03 0.233901D-02 -0.304748D-02 0.122732D-03 22 0.577386D-02 0.618200D-03 0.306395D-02 -0.236301D-02 -0.123322D-03 23 -0.125508D-02 -0.255831D-02 -0.381971D-02 0.258497D-02 -0.277649D-02 24 0.618892D-02 -0.134376D-02 -0.309477D-02 0.326943D-02 -0.302254D-02 25 0.112539D-02 0.137231D-02 -0.323850D-02 0.309547D-02 0.300341D-02 26 0.856940D-02 0.258686D-02 -0.251357D-02 0.377993D-02 0.275735D-02 27 -0.306359D-02 0.119687D-03 -0.582293D-02 -0.167708D-02 -0.586631D-03 28 -0.238458D-02 -0.129710D-03 0.166297D-02 0.576018D-02 0.619427D-03 29 0.309585D-02 0.301200D-02 -0.618946D-02 0.112174D-02 0.136051D-02 30 0.377486D-02 0.276260D-02 0.129643D-02 0.855900D-02 0.256656D-02 31 0.256554D-02 -0.275912D-02 -0.863080D-02 -0.123517D-02 -0.256696D-02 32 0.324455D-02 -0.300852D-02 -0.114490D-02 0.620209D-02 -0.136090D-02 21 22 23 24 25 21 0.424561D-01 22 0.289430D-01 0.424244D-01 23 0.108656D-01 -0.105004D-01 0.551825D-01 24 -0.264753D-02 0.298108D-02 0.338165D-01 0.394451D-01 25 0.296538D-02 -0.266342D-02 -0.249322D-01 -0.305610D-01 0.394453D-01 26 -0.105478D-01 0.108181D-01 -0.462983D-01 -0.249324D-01 0.338165D-01 27 0.162024D-01 0.152688D-01 0.171733D-02 0.783714D-03 -0.497984D-02 28 0.152809D-01 0.161766D-01 -0.586646D-02 -0.497071D-02 0.788682D-03 29 -0.497080D-02 0.770193D-03 -0.266220D-01 -0.208810D-01 0.240096D-01 30 -0.589237D-02 0.167798D-02 -0.342058D-01 -0.266355D-01 0.297782D-01 31 0.170764D-02 -0.586195D-02 0.373344D-01 0.297648D-01 -0.266416D-01 32 0.786070D-03 -0.495417D-02 0.297506D-01 0.240104D-01 -0.208731D-01 26 27 28 29 30 26 0.551824D-01 27 -0.591345D-02 0.424626D-01 28 0.168443D-02 0.289377D-01 0.424017D-01 29 0.297506D-01 0.297251D-02 -0.265399D-02 0.394332D-01 30 0.373485D-01 -0.105524D-01 0.108100D-01 0.338067D-01 0.551691D-01 31 -0.342112D-01 0.108698D-01 -0.105104D-01 -0.249127D-01 -0.462930D-01 32 -0.266133D-01 -0.265506D-02 0.295359D-02 -0.305392D-01 -0.249306D-01 31 32 31 0.551800D-01 32 0.337997D-01 0.394084D-01 Leave Link 716 at Tue Mar 17 19:15:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115293 RMS 0.000028122 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.01498 0.02160 0.03157 0.03760 0.04122 Eigenvalues --- 0.05964 0.09138 0.10436 0.10918 0.11555 Eigenvalues --- 0.13648 0.14731 0.26698 0.29471 0.35188 Eigenvalues --- 0.35209 0.35493 0.35600 0.35627 0.35737 Eigenvalues --- 1.362631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 64.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014210 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85511 -0.00003 0.00000 0.00002 0.00002 2.85513 R2 2.85492 -0.00003 0.00000 0.00002 0.00002 2.85494 R3 2.06522 0.00000 0.00000 -0.00001 -0.00001 2.06521 R4 2.06523 0.00000 0.00000 -0.00001 -0.00001 2.06521 R5 2.06523 0.00000 0.00000 0.00001 0.00001 2.06524 R6 2.06521 0.00000 0.00000 0.00001 0.00001 2.06522 R7 2.06524 0.00000 0.00000 0.00001 0.00001 2.06525 R8 2.06520 0.00000 0.00000 0.00001 0.00001 2.06521 A1 1.04733 -0.00012 0.00000 -0.00012 -0.00012 1.04721 A2 2.06036 0.00002 0.00000 -0.00002 -0.00002 2.06034 A3 2.06059 0.00001 0.00000 -0.00017 -0.00017 2.06043 A4 2.06052 0.00001 0.00000 -0.00018 -0.00018 2.06034 A5 2.06035 0.00002 0.00000 0.00000 0.00000 2.06035 A6 1.99333 0.00000 0.00000 0.00027 0.00027 1.99360 A7 2.06034 0.00001 0.00000 0.00003 0.00003 2.06038 A8 2.06024 0.00002 0.00000 0.00023 0.00023 2.06047 A9 1.99376 -0.00002 0.00000 -0.00023 -0.00023 1.99353 A10 2.06026 0.00001 0.00000 0.00003 0.00003 2.06030 A11 2.06017 0.00002 0.00000 0.00023 0.00023 2.06040 A12 1.99375 -0.00002 0.00000 -0.00023 -0.00023 1.99353 D1 1.88349 0.00000 0.00000 -0.00001 -0.00001 1.88348 D2 -1.88342 0.00001 0.00000 -0.00004 -0.00004 -1.88346 D3 -2.51595 -0.00003 0.00000 -0.00026 -0.00026 -2.51621 D4 0.00031 -0.00003 0.00000 -0.00029 -0.00029 0.00003 D5 0.00007 0.00002 0.00000 -0.00004 -0.00004 0.00003 D6 2.51633 0.00003 0.00000 -0.00007 -0.00007 2.51627 D7 1.88359 0.00000 0.00000 0.00000 0.00000 1.88359 D8 -1.88359 0.00001 0.00000 -0.00002 -0.00002 -1.88361 D9 0.00011 0.00002 0.00000 0.00000 0.00000 0.00011 D10 2.51612 0.00003 0.00000 -0.00003 -0.00003 2.51609 D11 -2.51576 -0.00003 0.00000 -0.00024 -0.00024 -2.51601 D12 0.00024 -0.00003 0.00000 -0.00027 -0.00027 -0.00002 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000243 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-2.752048D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5108 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 60.0075 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 118.0499 -DE/DX = 0.0 ! ! A3 A(2,1,5) 118.0633 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.0591 -DE/DX = 0.0 ! ! A5 A(3,1,5) 118.0492 -DE/DX = 0.0 ! ! A6 A(4,1,5) 114.2095 -DE/DX = 0.0 ! ! A7 A(1,2,6) 118.049 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.0431 -DE/DX = 0.0 ! ! A9 A(6,2,7) 114.234 -DE/DX = 0.0 ! ! A10 A(1,3,8) 118.0444 -DE/DX = 0.0 ! ! A11 A(1,3,9) 118.039 -DE/DX = 0.0 ! ! A12 A(8,3,9) 114.2337 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 107.9163 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -107.9123 -DE/DX = 0.0 ! ! D3 D(4,1,2,6) -144.1534 -DE/DX = 0.0 ! ! D4 D(4,1,2,7) 0.018 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 0.0038 -DE/DX = 0.0 ! ! D6 D(5,1,2,7) 144.1752 -DE/DX = 0.0 ! ! D7 D(2,1,3,8) 107.9216 -DE/DX = 0.0 ! ! D8 D(2,1,3,9) -107.9218 -DE/DX = 0.0 ! ! D9 D(4,1,3,8) 0.0065 -DE/DX = 0.0 ! ! D10 D(4,1,3,9) 144.1631 -DE/DX = 0.0 ! ! D11 D(5,1,3,8) -144.1427 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 3 minutes 13.7 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 17 19:15:30 2009.