Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2415617.cx1/Gau-7183.inp -scrdir=/tmp/pbs.2415617.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 7184. 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 16-Mar-2009 ****************************************** %chk=/work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk2 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------------------------- #p opt=readfc guess=read freq geom=check ub3lyp/cc-pvdz nosymm -------------------------------------------------------------- 1/10=3,14=-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; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 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; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Mar 16 17:04:41 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_intchk2.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 Mon Mar 16 17:04:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No redundant coordinates on chk file, so ReadFC converted to ReadCartesianFC. Cartesian force constants read from checkpoint file: /work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk2.chk ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.491 D2E/DX2 = 0.3161 ! ! R2 R(1,3) 1.491 D2E/DX2 = 0.3152 ! ! R3 R(1,4) 1.115 D2E/DX2 = 0.3025 ! ! R4 R(1,5) 1.115 D2E/DX2 = 0.3023 ! ! R5 R(2,6) 1.092 D2E/DX2 = 0.3615 ! ! R6 R(2,7) 1.093 D2E/DX2 = 0.3592 ! ! R7 R(3,8) 1.093 D2E/DX2 = 0.3595 ! ! R8 R(3,9) 1.092 D2E/DX2 = 0.3612 ! ! A1 A(2,1,3) 116.2488 D2E/DX2 = 0.1181 ! ! A2 A(2,1,4) 109.6049 D2E/DX2 = 0.0551 ! ! A3 A(2,1,5) 108.9822 D2E/DX2 = 0.0518 ! ! A4 A(3,1,4) 109.0016 D2E/DX2 = 0.0525 ! ! A5 A(3,1,5) 109.52 D2E/DX2 = 0.0546 ! ! A6 A(4,1,5) 102.6116 D2E/DX2 = 0.0209 ! ! A7 A(1,2,6) 119.2671 D2E/DX2 = 0.0766 ! ! A8 A(1,2,7) 119.7879 D2E/DX2 = 0.0756 ! ! A9 A(6,2,7) 120.8137 D2E/DX2 = 0.0656 ! ! A10 A(1,3,8) 121.021 D2E/DX2 = 0.0746 ! ! A11 A(1,3,9) 120.38 D2E/DX2 = 0.0747 ! ! A12 A(8,3,9) 118.5989 D2E/DX2 = 0.0667 ! ! D1 D(3,1,2,6) 19.1206 D2E/DX2 = 0.0091 ! ! D2 D(3,1,2,7) -165.01 D2E/DX2 = 0.0101 ! ! D3 D(4,1,2,6) 143.2462 D2E/DX2 = 0.0106 ! ! D4 D(4,1,2,7) -40.8844 D2E/DX2 = 0.011 ! ! D5 D(5,1,2,6) -105.1845 D2E/DX2 = 0.01 ! ! D6 D(5,1,2,7) 70.6848 D2E/DX2 = 0.0106 ! ! D7 D(2,1,3,8) 14.8486 D2E/DX2 = 0.0089 ! ! D8 D(2,1,3,9) -165.03 D2E/DX2 = 0.01 ! ! D9 D(4,1,3,8) -109.587 D2E/DX2 = 0.0098 ! ! D10 D(4,1,3,9) 70.5344 D2E/DX2 = 0.0106 ! ! D11 D(5,1,3,8) 138.8771 D2E/DX2 = 0.0104 ! ! D12 D(5,1,3,9) -41.0015 D2E/DX2 = 0.0108 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 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 Mon Mar 16 17:04:44 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 -0.006164 -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 Mon Mar 16 17:04:45 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 Mon Mar 16 17:04:46 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 Mon Mar 16 17:04:47 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:04:48 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_intchk2.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9835 Leave Link 401 at Mon Mar 16 17:04:50 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 Mon Mar 16 17:04:58 2009, MaxMem= 157286400 cpu: 7.4 (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 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 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 Mon Mar 16 17:04:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:05:01 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 Mon Mar 16 17:05:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:05:07 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.93631369D-02-1.32747522D-01 1.68195798D-02 ------------------------------------------------------------------- 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 Leave Link 716 at Mon Mar 16 17:05:08 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 -- first step. Eigenvalues --- -0.00020 0.00086 0.00527 0.00647 0.03859 Eigenvalues --- 0.04454 0.08040 0.09477 0.09811 0.10368 Eigenvalues --- 0.11158 0.11637 0.18199 0.29581 0.30011 Eigenvalues --- 0.31651 0.34589 0.35963 0.36018 0.36191 Eigenvalues --- 0.363851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.23483179D-04. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.05299985 RMS(Int)= 0.00232574 Iteration 2 RMS(Cart)= 0.00230229 RMS(Int)= 0.00014353 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00014349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81758 0.00087 0.00000 0.00014 0.00014 2.81772 R2 2.81758 -0.00008 0.00000 0.00019 0.00019 2.81777 R3 2.10704 0.00019 0.00000 0.00007 0.00007 2.10711 R4 2.10704 0.00051 0.00000 -0.00023 -0.00023 2.10681 R5 2.06358 0.00027 0.00000 0.00062 0.00062 2.06421 R6 2.06547 -0.00122 0.00000 -0.00073 -0.00073 2.06474 R7 2.06547 -0.00018 0.00000 -0.00028 -0.00028 2.06519 R8 2.06358 -0.00003 0.00000 -0.00003 -0.00003 2.06355 A1 2.02892 0.00063 0.00000 -0.00319 -0.00320 2.02573 A2 1.91297 -0.00107 0.00000 -0.00499 -0.00498 1.90798 A3 1.90210 0.00087 0.00000 0.00543 0.00543 1.90753 A4 1.90244 0.00085 0.00000 0.00539 0.00539 1.90783 A5 1.91148 -0.00128 0.00000 -0.00434 -0.00433 1.90715 A6 1.79091 -0.00010 0.00000 0.00236 0.00237 1.79328 A7 2.08160 0.00332 0.00000 0.00970 0.00965 2.09125 A8 2.09069 0.00081 0.00000 0.00608 0.00602 2.09672 A9 2.10860 -0.00413 0.00000 -0.01708 -0.01714 2.09146 A10 2.11221 0.00028 0.00000 -0.00215 -0.00261 2.10960 A11 2.10103 0.00000 0.00000 0.00225 0.00179 2.10282 A12 2.06994 -0.00028 0.00000 0.00000 -0.00047 2.06947 D1 0.33372 -0.00024 0.00000 0.08177 0.08177 0.41548 D2 -2.87997 -0.00044 0.00000 0.06062 0.06062 -2.81935 D3 2.50012 0.00050 0.00000 0.08245 0.08245 2.58257 D4 -0.71357 0.00030 0.00000 0.06129 0.06130 -0.65226 D5 -1.83582 0.00029 0.00000 0.08550 0.08550 -1.75032 D6 1.23368 0.00009 0.00000 0.06435 0.06435 1.29803 D7 0.25916 0.00005 0.00000 0.11998 0.11997 0.37913 D8 -2.88032 -0.00045 0.00000 0.06242 0.06242 -2.81790 D9 -1.91265 0.00030 0.00000 0.12462 0.12461 -1.78804 D10 1.23106 -0.00020 0.00000 0.06705 0.06706 1.29812 D11 2.42386 0.00063 0.00000 0.12126 0.12126 2.54512 D12 -0.71561 0.00013 0.00000 0.06370 0.06371 -0.65190 Item Value Threshold Converged? Maximum Force 0.004134 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.184182 0.001800 NO RMS Displacement 0.052897 0.001200 NO Predicted change in Energy=-2.320454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:05:09 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 -0.007451 -0.010462 0.001111 2 6 0 1.483525 0.002806 0.011725 3 6 0 -0.674545 1.323090 0.000356 4 1 0 -0.364874 -0.602041 -0.873867 5 1 0 -0.376705 -0.606121 0.868169 6 1 0 2.016229 0.873531 0.400633 7 1 0 2.042107 -0.887703 -0.286239 8 1 0 -0.143643 2.215478 -0.340399 9 1 0 -1.722382 1.418468 0.292543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491073 0.000000 3 C 1.491099 2.529930 0.000000 4 H 1.115035 2.136982 2.136888 0.000000 5 H 1.114876 2.136526 2.136273 1.742081 0.000000 6 H 2.244180 1.092331 2.757280 3.077551 2.852034 7 H 2.247845 1.092612 3.514247 2.494086 2.694921 8 H 2.256100 2.769040 1.092852 2.876099 3.078372 9 H 2.251169 3.515792 1.091985 2.699222 2.498230 6 7 8 9 6 H 0.000000 7 H 1.890610 0.000000 8 H 2.648584 3.796072 0.000000 9 H 3.779663 4.452503 1.878365 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): 37.6493788 9.4537769 8.0307644 Leave Link 202 at Mon Mar 16 17:05:11 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 69.0902155492 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 Mon Mar 16 17:05:12 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 Mon Mar 16 17:05:13 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:05:14 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= 0.9839 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= -117.832746080652 Leave Link 401 at Mon Mar 16 17:05:16 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= -117.801097574621 DIIS: error= 3.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.801097574621 IErMin= 1 ErrMin= 3.06D-03 ErrMax= 3.06D-03 EMaxC= 1.00D-01 BMatC= 3.33D-03 BMatP= 3.33D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 Gap= 0.192 Goal= None Shift= 0.000 GapD= 0.192 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.01D-04 MaxDP=2.18D-02 OVMax= 2.50D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803210799534 Delta-E= -0.002113224914 Rises=F Damp=F DIIS: error= 4.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803210799534 IErMin= 2 ErrMin= 4.99D-04 ErrMax= 4.99D-04 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 3.33D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03 Coeff-Com: -0.125D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.124D+00 0.112D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=3.22D-03 DE=-2.11D-03 OVMax= 7.94D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803329947037 Delta-E= -0.000119147502 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803329947037 IErMin= 3 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 7.23D-06 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.502D-02-0.218D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.501D-02-0.218D+00 0.121D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.44D-05 MaxDP=1.28D-03 DE=-1.19D-04 OVMax= 2.15D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803336478914 Delta-E= -0.000006531878 Rises=F Damp=F DIIS: error= 9.89D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803336478914 IErMin= 4 ErrMin= 9.89D-05 ErrMax= 9.89D-05 EMaxC= 1.00D-01 BMatC= 3.07D-06 BMatP= 7.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.178D+00 0.568D+00 0.600D+00 Coeff: 0.106D-01-0.178D+00 0.568D+00 0.600D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.43D-04 DE=-6.53D-06 OVMax= 3.38D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803337410522 Delta-E= -0.000000931608 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803337410522 IErMin= 5 ErrMin= 2.23D-05 ErrMax= 2.23D-05 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 3.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.198D-01 0.191D-01 0.167D+00 0.832D+00 Coeff: 0.201D-02-0.198D-01 0.191D-01 0.167D+00 0.832D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=4.96D-05 DE=-9.32D-07 OVMax= 6.73D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803352851151 Delta-E= -0.000015440629 Rises=F Damp=F DIIS: error= 5.66D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803352851151 IErMin= 1 ErrMin= 5.66D-06 ErrMax= 5.66D-06 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=4.96D-05 DE=-1.54D-05 OVMax= 4.56D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803352857268 Delta-E= -0.000000006117 Rises=F Damp=F DIIS: error= 6.06D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803352857268 IErMin= 1 ErrMin= 5.66D-06 ErrMax= 6.06D-06 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D+00 0.634D+00 Coeff: 0.366D+00 0.634D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.63D-07 MaxDP=1.62D-05 DE=-6.12D-09 OVMax= 1.69D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803352859719 Delta-E= -0.000000002451 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803352859719 IErMin= 3 ErrMin= 2.49D-06 ErrMax= 2.49D-06 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02 0.259D+00 0.740D+00 Coeff: 0.142D-02 0.259D+00 0.740D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=4.96D-06 DE=-2.45D-09 OVMax= 5.68D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803352860091 Delta-E= -0.000000000372 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803352860091 IErMin= 4 ErrMin= 3.79D-07 ErrMax= 3.79D-07 EMaxC= 1.00D-01 BMatC= 6.76D-11 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.604D-01 0.271D+00 0.687D+00 Coeff: -0.184D-01 0.604D-01 0.271D+00 0.687D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.46D-08 MaxDP=1.05D-06 DE=-3.72D-10 OVMax= 1.56D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803352860113 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 8.47D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803352860113 IErMin= 5 ErrMin= 8.47D-08 ErrMax= 8.47D-08 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 6.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03-0.186D-01-0.561D-01-0.110D-01 0.109D+01 Coeff: 0.370D-03-0.186D-01-0.561D-01-0.110D-01 0.109D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=5.14D-07 DE=-2.17D-11 OVMax= 7.19D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803352860114 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.57D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803352860114 IErMin= 6 ErrMin= 3.57D-08 ErrMax= 3.57D-08 EMaxC= 1.00D-01 BMatC= 5.44D-13 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-02-0.134D-01-0.496D-01-0.763D-01 0.420D+00 0.718D+00 Coeff: 0.200D-02-0.134D-01-0.496D-01-0.763D-01 0.420D+00 0.718D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.78D-09 MaxDP=1.63D-07 DE=-1.22D-12 OVMax= 1.94D-07 SCF Done: E(UB+HF-LYP) = -117.803352860 A.U. after 11 cycles Convg = 0.7779D-08 -V/T = 2.0085 S**2 = 0.9825 KE= 1.168081350753D+02 PE=-4.103151684584D+02 EE= 1.066134649739D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9825, after 0.0522 Leave Link 502 at Mon Mar 16 17:05:31 2009, MaxMem= 157286400 cpu: 14.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:05:32 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 Mon Mar 16 17:05:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:05:39 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.14599865D-02-1.34877973D-01 7.46482121D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201272 -0.000019517 -0.000664848 2 6 -0.002238203 0.000090831 -0.000537606 3 6 0.000278443 -0.000103161 0.000981167 4 1 0.000440105 -0.000464951 0.000023171 5 1 -0.000732890 0.000172351 0.000192739 6 1 0.001939733 -0.000955925 -0.000055698 7 1 0.000849008 0.001237458 0.000477107 8 1 -0.000307065 -0.000044863 -0.000305890 9 1 -0.000027859 0.000087776 -0.000110142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238203 RMS 0.000750918 Leave Link 716 at Mon Mar 16 17:05:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002441128 RMS 0.000639254 Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.71D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.910 Quartic linear search produced a step of 1.41423. Iteration 1 RMS(Cart)= 0.07470584 RMS(Int)= 0.00465102 Iteration 2 RMS(Cart)= 0.00456776 RMS(Int)= 0.00049045 Iteration 3 RMS(Cart)= 0.00001682 RMS(Int)= 0.00049026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81772 0.00055 0.00019 0.00000 0.00019 2.81791 R2 2.81777 -0.00003 0.00026 0.00000 0.00026 2.81803 R3 2.10711 0.00009 0.00009 0.00000 0.00009 2.10720 R4 2.10681 0.00030 -0.00033 0.00000 -0.00033 2.10648 R5 2.06421 0.00016 0.00088 0.00000 0.00088 2.06509 R6 2.06474 -0.00071 -0.00104 0.00000 -0.00104 2.06370 R7 2.06519 -0.00009 -0.00039 0.00000 -0.00039 2.06480 R8 2.06355 0.00000 -0.00004 0.00000 -0.00004 2.06351 A1 2.02573 0.00030 -0.00452 0.00000 -0.00453 2.02120 A2 1.90798 -0.00060 -0.00705 0.00000 -0.00703 1.90095 A3 1.90753 0.00053 0.00768 0.00000 0.00767 1.91520 A4 1.90783 0.00050 0.00762 0.00000 0.00761 1.91543 A5 1.90715 -0.00073 -0.00613 0.00000 -0.00611 1.90104 A6 1.79328 -0.00004 0.00335 0.00000 0.00338 1.79666 A7 2.09125 0.00197 0.01364 0.00000 0.01346 2.10471 A8 2.09672 0.00048 0.00852 0.00000 0.00833 2.10505 A9 2.09146 -0.00244 -0.02424 0.00000 -0.02442 2.06704 A10 2.10960 0.00015 -0.00369 0.00000 -0.00528 2.10433 A11 2.10282 0.00002 0.00253 0.00000 0.00095 2.10377 A12 2.06947 -0.00019 -0.00066 0.00000 -0.00226 2.06721 D1 0.41548 -0.00010 0.11564 0.00000 0.11561 0.53109 D2 -2.81935 -0.00021 0.08572 0.00000 0.08571 -2.73365 D3 2.58257 0.00030 0.11661 0.00000 0.11662 2.69920 D4 -0.65226 0.00020 0.08670 0.00000 0.08673 -0.56554 D5 -1.75032 0.00021 0.12091 0.00000 0.12091 -1.62941 D6 1.29803 0.00011 0.09100 0.00000 0.09101 1.38904 D7 0.37913 0.00006 0.16967 0.00000 0.16958 0.54871 D8 -2.81790 -0.00023 0.08828 0.00000 0.08832 -2.72958 D9 -1.78804 0.00023 0.17623 0.00000 0.17617 -1.61187 D10 1.29812 -0.00006 0.09484 0.00000 0.09491 1.39303 D11 2.54512 0.00039 0.17149 0.00000 0.17145 2.71657 D12 -0.65190 0.00011 0.09010 0.00000 0.09018 -0.56172 Item Value Threshold Converged? Maximum Force 0.002441 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.249411 0.001800 NO RMS Displacement 0.074461 0.001200 NO Predicted change in Energy=-1.968905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:05:41 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 -0.008265 -0.007635 0.002343 2 6 0 1.482703 0.006751 0.022702 3 6 0 -0.670460 1.328510 0.004635 4 1 0 -0.352087 -0.596988 -0.879622 5 1 0 -0.390711 -0.602077 0.864278 6 1 0 2.024371 0.819157 0.513416 7 1 0 2.052186 -0.847420 -0.349701 8 1 0 -0.191445 2.186922 -0.472382 9 1 0 -1.694031 1.439824 0.368363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491176 0.000000 3 C 1.491238 2.526556 0.000000 4 H 1.115085 2.131935 2.142619 0.000000 5 H 1.114701 2.142102 2.131763 1.744335 0.000000 6 H 2.253084 1.092798 2.789339 3.097350 2.824116 7 H 2.252694 1.092063 3.503287 2.474684 2.738920 8 H 2.252776 2.793032 1.092644 2.818121 3.099174 9 H 2.251869 3.502116 1.091965 2.739869 2.472637 6 7 8 9 6 H 0.000000 7 H 1.877025 0.000000 8 H 2.784316 3.775733 0.000000 9 H 3.772635 4.447610 1.876905 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): 37.4574907 9.4096163 8.0690074 Leave Link 202 at Mon Mar 16 17:05:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0688489068 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 Mon Mar 16 17:05:43 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 Mon Mar 16 17:05:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:05:46 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= 0.9832 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= -117.832495948653 Leave Link 401 at Mon Mar 16 17:05:48 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= -117.799057017769 DIIS: error= 4.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.799057017769 IErMin= 1 ErrMin= 4.11D-03 ErrMax= 4.11D-03 EMaxC= 1.00D-01 BMatC= 6.57D-03 BMatP= 6.57D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.247 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 GapD= 0.225 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.25D-03 MaxDP=2.92D-02 OVMax= 3.46D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803244404397 Delta-E= -0.004187386628 Rises=F Damp=F DIIS: error= 6.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803244404397 IErMin= 2 ErrMin= 6.84D-04 ErrMax= 6.84D-04 EMaxC= 1.00D-01 BMatC= 2.06D-04 BMatP= 6.57D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.84D-03 Coeff-Com: -0.124D+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=2.90D-04 MaxDP=4.16D-03 DE=-4.19D-03 OVMax= 1.19D-02 Cycle 3 Pass 0 IDiag 1: E= -117.803482315004 Delta-E= -0.000237910607 Rises=F Damp=F DIIS: error= 2.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803482315004 IErMin= 3 ErrMin= 2.25D-04 ErrMax= 2.25D-04 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 2.06D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: -0.828D-02-0.958D-01 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.827D-02-0.956D-01 0.110D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.91D-05 MaxDP=1.60D-03 DE=-2.38D-04 OVMax= 3.07D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803494961539 Delta-E= -0.000012646535 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803494961539 IErMin= 4 ErrMin= 1.80D-04 ErrMax= 1.80D-04 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 1.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: 0.104D-01-0.185D+00 0.561D+00 0.614D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.104D-01-0.185D+00 0.560D+00 0.615D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=4.65D-04 DE=-1.26D-05 OVMax= 7.83D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803498537550 Delta-E= -0.000003576011 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803498537550 IErMin= 5 ErrMin= 2.95D-05 ErrMax= 2.95D-05 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 1.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-02-0.324D-01 0.481D-01 0.151D+00 0.830D+00 Coeff: 0.278D-02-0.324D-01 0.481D-01 0.151D+00 0.830D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.49D-06 MaxDP=7.32D-05 DE=-3.58D-06 OVMax= 1.19D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803512117107 Delta-E= -0.000013579557 Rises=F Damp=F DIIS: error= 8.07D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803512117107 IErMin= 1 ErrMin= 8.07D-06 ErrMax= 8.07D-06 EMaxC= 1.00D-01 BMatC= 4.51D-08 BMatP= 4.51D-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=4.49D-06 MaxDP=7.32D-05 DE=-1.36D-05 OVMax= 6.57D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803512124133 Delta-E= -0.000000007026 Rises=F Damp=F DIIS: error= 8.80D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803512124133 IErMin= 1 ErrMin= 8.07D-06 ErrMax= 8.80D-06 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 4.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D+00 0.561D+00 Coeff: 0.439D+00 0.561D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.30D-05 DE=-7.03D-09 OVMax= 2.45D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803512131076 Delta-E= -0.000000006943 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803512131076 IErMin= 3 ErrMin= 2.19D-06 ErrMax= 2.19D-06 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-01 0.174D+00 0.809D+00 Coeff: 0.169D-01 0.174D+00 0.809D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=4.75D-06 DE=-6.94D-09 OVMax= 6.35D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803512131442 Delta-E= -0.000000000366 Rises=F Damp=F DIIS: error= 5.18D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803512131442 IErMin= 4 ErrMin= 5.18D-07 ErrMax= 5.18D-07 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-01 0.244D-01 0.285D+00 0.713D+00 Coeff: -0.220D-01 0.244D-01 0.285D+00 0.713D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.95D-08 MaxDP=1.20D-06 DE=-3.66D-10 OVMax= 2.09D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803512131476 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803512131476 IErMin= 5 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 5.80D-12 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-02-0.536D-02 0.102D-01 0.149D+00 0.852D+00 Coeff: -0.557D-02-0.536D-02 0.102D-01 0.149D+00 0.852D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=5.83D-07 DE=-3.37D-11 OVMax= 7.82D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803512131479 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.91D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803512131479 IErMin= 6 ErrMin= 5.91D-08 ErrMax= 5.91D-08 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 5.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-02-0.781D-02-0.594D-01-0.930D-01 0.372D+00 0.786D+00 Coeff: 0.245D-02-0.781D-02-0.594D-01-0.930D-01 0.372D+00 0.786D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=3.06D-07 DE=-2.56D-12 OVMax= 3.41D-07 Cycle 12 Pass 1 IDiag 1: E= -117.803512131479 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.80D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803512131479 IErMin= 7 ErrMin= 8.80D-09 ErrMax= 8.80D-09 EMaxC= 1.00D-01 BMatC= 4.01D-14 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D-03-0.131D-02-0.126D-01-0.277D-01 0.258D-01 0.164D+00 Coeff-Com: 0.852D+00 Coeff: 0.775D-03-0.131D-02-0.126D-01-0.277D-01 0.258D-01 0.164D+00 Coeff: 0.852D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.65D-09 MaxDP=4.35D-08 DE=-5.68D-13 OVMax= 6.33D-08 SCF Done: E(UB+HF-LYP) = -117.803512131 A.U. after 12 cycles Convg = 0.2650D-08 -V/T = 2.0085 S**2 = 0.9806 KE= 1.168079720459D+02 PE=-4.102706703673D+02 EE= 1.065903372830D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9806, after 0.0516 Leave Link 502 at Mon Mar 16 17:06:05 2009, MaxMem= 157286400 cpu: 15.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:06:06 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 Mon Mar 16 17:06:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:06:12 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.66362193D-02-1.39873226D-01-4.90965087D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000467422 -0.000739798 -0.000017124 2 6 0.000109505 0.000164211 0.000317741 3 6 0.000033597 -0.000151487 -0.000482058 4 1 0.000073404 0.000228890 0.000014995 5 1 0.000092853 0.000059734 0.000108119 6 1 0.000054581 0.000017155 -0.000011566 7 1 0.000049044 0.000065062 -0.000182389 8 1 0.000078819 0.000177346 0.000035817 9 1 -0.000024382 0.000178885 0.000216466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739798 RMS 0.000228201 Leave Link 716 at Mon Mar 16 17:06:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000509574 RMS 0.000152328 Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- -0.00111 0.00087 0.00595 0.00642 0.03630 Eigenvalues --- 0.03863 0.04523 0.08041 0.09679 0.10399 Eigenvalues --- 0.11143 0.11576 0.18344 0.29587 0.30011 Eigenvalues --- 0.31416 0.34266 0.35813 0.36033 0.36181 Eigenvalues --- 0.363561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.14834162D-03. Quartic linear search produced a step of 0.10547. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.076 Iteration 1 RMS(Cart)= 0.08495792 RMS(Int)= 0.00541067 Iteration 2 RMS(Cart)= 0.00561681 RMS(Int)= 0.00004105 Iteration 3 RMS(Cart)= 0.00001924 RMS(Int)= 0.00003688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81791 0.00022 0.00002 0.00202 0.00204 2.81995 R2 2.81803 0.00014 0.00003 0.00163 0.00166 2.81969 R3 2.10720 -0.00016 0.00001 -0.00048 -0.00047 2.10674 R4 2.10648 0.00002 -0.00003 -0.00355 -0.00359 2.10289 R5 2.06509 0.00004 0.00009 -0.00170 -0.00160 2.06349 R6 2.06370 0.00004 -0.00011 0.00232 0.00221 2.06591 R7 2.06480 0.00016 -0.00004 0.00040 0.00036 2.06516 R8 2.06351 0.00011 0.00000 -0.00014 -0.00014 2.06337 A1 2.02120 -0.00051 -0.00048 -0.00979 -0.01029 2.01091 A2 1.90095 0.00020 -0.00074 0.00880 0.00800 1.90896 A3 1.91520 0.00006 0.00081 -0.00602 -0.00519 1.91001 A4 1.91543 0.00002 0.00080 -0.00983 -0.00903 1.90641 A5 1.90104 0.00024 -0.00064 0.01184 0.01120 1.91223 A6 1.79666 0.00006 0.00036 0.00689 0.00727 1.80393 A7 2.10471 0.00004 0.00142 -0.04065 -0.03926 2.06545 A8 2.10505 0.00002 0.00088 -0.00785 -0.00699 2.09806 A9 2.06704 -0.00005 -0.00258 0.04812 0.04552 2.11255 A10 2.10433 -0.00001 -0.00056 -0.00862 -0.00927 2.09506 A11 2.10377 0.00015 0.00010 0.00509 0.00509 2.10886 A12 2.06721 -0.00012 -0.00024 0.00449 0.00415 2.07136 D1 0.53109 0.00004 0.01219 0.10983 0.12205 0.65314 D2 -2.73365 0.00017 0.00904 0.10951 0.11858 -2.61507 D3 2.69920 -0.00014 0.01230 0.09661 0.10890 2.80809 D4 -0.56554 -0.00002 0.00915 0.09629 0.10543 -0.46011 D5 -1.62941 0.00006 0.01275 0.10626 0.11900 -1.51041 D6 1.38904 0.00019 0.00960 0.10595 0.11553 1.50457 D7 0.54871 -0.00006 0.01789 0.13169 0.14962 0.69833 D8 -2.72958 0.00014 0.00931 0.14036 0.14972 -2.57986 D9 -1.61187 0.00003 0.01858 0.13535 0.15389 -1.45797 D10 1.39303 0.00023 0.01001 0.14402 0.15400 1.54702 D11 2.71657 -0.00017 0.01808 0.12606 0.14413 2.86071 D12 -0.56172 0.00003 0.00951 0.13473 0.14423 -0.41748 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.253695 0.001800 NO RMS Displacement 0.085153 0.001200 NO Predicted change in Energy=-1.961851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:06:14 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 -0.006319 -0.011981 0.000898 2 6 0 1.485277 0.009157 0.039856 3 6 0 -0.660971 1.328795 -0.011882 4 1 0 -0.344879 -0.594366 -0.887397 5 1 0 -0.390772 -0.606181 0.859648 6 1 0 1.977334 0.777808 0.639363 7 1 0 2.059122 -0.798245 -0.422700 8 1 0 -0.234263 2.140262 -0.606632 9 1 0 -1.632267 1.481796 0.462879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492254 0.000000 3 C 1.492117 2.520020 0.000000 4 H 1.114838 2.138576 2.136583 0.000000 5 H 1.112802 2.137816 2.139324 1.747688 0.000000 6 H 2.228515 1.091949 2.772789 3.099440 2.751704 7 H 2.250265 1.093231 3.477352 2.456977 2.771875 8 H 2.247932 2.813605 1.092833 2.751227 3.117277 9 H 2.255771 3.473715 1.091890 2.791247 2.461378 6 7 8 9 6 H 0.000000 7 H 1.902264 0.000000 8 H 2.880962 3.732059 0.000000 9 H 3.681842 4.428227 1.879321 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): 36.9173635 9.4098866 8.1591418 Leave Link 202 at Mon Mar 16 17:06:16 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 69.1031835275 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 Mon Mar 16 17:06:17 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 Mon Mar 16 17:06:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:06:19 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= 0.9805 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= -117.833065125052 Leave Link 401 at Mon Mar 16 17:06:21 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= -117.797704959061 DIIS: error= 4.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.797704959061 IErMin= 1 ErrMin= 4.21D-03 ErrMax= 4.21D-03 EMaxC= 1.00D-01 BMatC= 8.36D-03 BMatP= 8.36D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.269 Goal= None Shift= 0.000 Gap= 0.237 Goal= None Shift= 0.000 GapD= 0.237 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.40D-03 MaxDP=2.47D-02 OVMax= 3.79D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803035872651 Delta-E= -0.005330913590 Rises=F Damp=F DIIS: error= 8.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803035872651 IErMin= 2 ErrMin= 8.34D-04 ErrMax= 8.34D-04 EMaxC= 1.00D-01 BMatC= 2.66D-04 BMatP= 8.36D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.34D-03 Coeff-Com: -0.121D+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=3.19D-04 MaxDP=5.51D-03 DE=-5.33D-03 OVMax= 1.16D-02 Cycle 3 Pass 0 IDiag 1: E= -117.803332696801 Delta-E= -0.000296824150 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803332696801 IErMin= 3 ErrMin= 2.89D-04 ErrMax= 2.89D-04 EMaxC= 1.00D-01 BMatC= 3.79D-05 BMatP= 2.66D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: -0.304D-01 0.120D+00 0.911D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.303D-01 0.119D+00 0.911D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.35D-05 MaxDP=1.70D-03 DE=-2.97D-04 OVMax= 2.61D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803349499080 Delta-E= -0.000016802279 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803349499080 IErMin= 4 ErrMin= 2.62D-04 ErrMax= 2.62D-04 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 3.79D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: 0.107D-01-0.192D+00 0.485D+00 0.696D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.107D-01-0.192D+00 0.484D+00 0.697D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.57D-05 MaxDP=6.78D-04 DE=-1.68D-05 OVMax= 1.30D-03 Cycle 5 Pass 0 IDiag 1: E= -117.803357208352 Delta-E= -0.000007709272 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803357208352 IErMin= 5 ErrMin= 2.82D-05 ErrMax= 2.82D-05 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 2.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-02-0.372D-01 0.447D-01 0.131D+00 0.858D+00 Coeff: 0.308D-02-0.372D-01 0.447D-01 0.131D+00 0.858D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=8.07D-05 DE=-7.71D-06 OVMax= 1.38D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803370226031 Delta-E= -0.000013017679 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803370226031 IErMin= 1 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 6.74D-08 BMatP= 6.74D-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=5.10D-06 MaxDP=8.07D-05 DE=-1.30D-05 OVMax= 7.41D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803370231375 Delta-E= -0.000000005345 Rises=F Damp=F DIIS: error= 9.59D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803370231375 IErMin= 2 ErrMin= 9.59D-06 ErrMax= 9.59D-06 EMaxC= 1.00D-01 BMatC= 5.84D-08 BMatP= 6.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D+00 0.519D+00 Coeff: 0.481D+00 0.519D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=2.76D-05 DE=-5.34D-09 OVMax= 3.44D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803370246196 Delta-E= -0.000000014820 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803370246196 IErMin= 3 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 9.00D-10 BMatP= 5.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-03 0.968D-01 0.903D+00 Coeff: 0.414D-03 0.968D-01 0.903D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=3.59D-06 DE=-1.48D-08 OVMax= 6.84D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803370246431 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803370246431 IErMin= 4 ErrMin= 4.62D-07 ErrMax= 4.62D-07 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 9.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-01 0.173D-01 0.356D+00 0.646D+00 Coeff: -0.196D-01 0.173D-01 0.356D+00 0.646D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.74D-08 MaxDP=1.43D-06 DE=-2.36D-10 OVMax= 1.88D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803370246461 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803370246461 IErMin= 5 ErrMin= 1.84D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.735D-02-0.331D-02 0.392D-01 0.227D+00 0.744D+00 Coeff: -0.735D-02-0.331D-02 0.392D-01 0.227D+00 0.744D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=5.16D-07 DE=-2.96D-11 OVMax= 7.30D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803370246465 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.75D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803370246465 IErMin= 6 ErrMin= 4.75D-08 ErrMax= 4.75D-08 EMaxC= 1.00D-01 BMatC= 9.86D-13 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.363D-02-0.565D-01-0.810D-01 0.143D+00 0.996D+00 Coeff: 0.212D-02-0.363D-02-0.565D-01-0.810D-01 0.143D+00 0.996D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=2.77D-07 DE=-3.81D-12 OVMax= 4.04D-07 Cycle 12 Pass 1 IDiag 1: E= -117.803370246465 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803370246465 IErMin= 7 ErrMin= 1.16D-08 ErrMax= 1.16D-08 EMaxC= 1.00D-01 BMatC= 5.21D-14 BMatP= 9.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.889D-03-0.810D-03-0.167D-01-0.327D-01-0.311D-02 0.260D+00 Coeff-Com: 0.793D+00 Coeff: 0.889D-03-0.810D-03-0.167D-01-0.327D-01-0.311D-02 0.260D+00 Coeff: 0.793D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.77D-09 MaxDP=6.34D-08 DE=-7.11D-13 OVMax= 7.78D-08 SCF Done: E(UB+HF-LYP) = -117.803370246 A.U. after 12 cycles Convg = 0.2767D-08 -V/T = 2.0085 S**2 = 0.9735 KE= 1.168093309789D+02 PE=-4.103446853718D+02 EE= 1.066288006189D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9735, after 0.0506 Leave Link 502 at Mon Mar 16 17:06:38 2009, MaxMem= 157286400 cpu: 15.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:06:39 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 Mon Mar 16 17:06:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:06:45 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.86119447D-02-1.40849863D-01-4.05975061D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001630962 -0.001944728 -0.001594243 2 6 -0.003860686 0.000232830 -0.000016881 3 6 0.000241732 -0.000528760 -0.000142205 4 1 0.000747930 -0.000063119 0.000254615 5 1 -0.000742496 0.000412843 0.000610872 6 1 0.003601083 -0.001207367 -0.000839997 7 1 0.001657061 0.002221558 0.001174151 8 1 -0.000014230 0.000304448 0.000382236 9 1 0.000000568 0.000572295 0.000171452 ------------------------------------------------------------------- Cartesian Forces: Max 0.003860686 RMS 0.001371822 Leave Link 716 at Mon Mar 16 17:06:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004542151 RMS 0.001180544 Search for a local minimum. Step number 4 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 4 3 Trust test=-7.23D-01 RLast= 4.66D-01 DXMaxT set to 2.12D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.82703. Iteration 1 RMS(Cart)= 0.07058087 RMS(Int)= 0.00370963 Iteration 2 RMS(Cart)= 0.00384433 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81995 0.00142 -0.00168 0.00000 -0.00168 2.81827 R2 2.81969 0.00021 -0.00137 0.00000 -0.00137 2.81832 R3 2.10674 -0.00040 0.00039 0.00000 0.00039 2.10712 R4 2.10289 0.00051 0.00297 0.00000 0.00297 2.10586 R5 2.06349 0.00031 0.00133 0.00000 0.00133 2.06481 R6 2.06591 -0.00127 -0.00183 0.00000 -0.00183 2.06408 R7 2.06516 0.00001 -0.00030 0.00000 -0.00030 2.06486 R8 2.06337 0.00015 0.00012 0.00000 0.00012 2.06349 A1 2.01091 -0.00130 0.00851 0.00000 0.00851 2.01942 A2 1.90896 -0.00030 -0.00662 0.00000 -0.00661 1.90235 A3 1.91001 0.00113 0.00429 0.00000 0.00429 1.91430 A4 1.90641 0.00106 0.00747 0.00000 0.00747 1.91387 A5 1.91223 -0.00048 -0.00926 0.00000 -0.00926 1.90297 A6 1.80393 0.00004 -0.00601 0.00000 -0.00601 1.79792 A7 2.06545 0.00349 0.03247 0.00000 0.03247 2.09792 A8 2.09806 0.00113 0.00578 0.00000 0.00578 2.10384 A9 2.11255 -0.00454 -0.03764 0.00000 -0.03764 2.07491 A10 2.09506 0.00010 0.00767 0.00000 0.00767 2.10272 A11 2.10886 0.00050 -0.00421 0.00000 -0.00421 2.10465 A12 2.07136 -0.00055 -0.00343 0.00000 -0.00343 2.06793 D1 0.65314 -0.00045 -0.10094 0.00000 -0.10094 0.55220 D2 -2.61507 -0.00005 -0.09807 0.00000 -0.09807 -2.71314 D3 2.80809 -0.00024 -0.09006 0.00000 -0.09006 2.71803 D4 -0.46011 0.00016 -0.08719 0.00000 -0.08719 -0.54730 D5 -1.51041 0.00024 -0.09842 0.00000 -0.09842 -1.60882 D6 1.50457 0.00064 -0.09555 0.00000 -0.09555 1.40903 D7 0.69833 -0.00046 -0.12374 0.00000 -0.12375 0.57458 D8 -2.57986 -0.00003 -0.12382 0.00000 -0.12383 -2.70369 D9 -1.45797 0.00004 -0.12727 0.00000 -0.12727 -1.58524 D10 1.54702 0.00047 -0.12736 0.00000 -0.12735 1.41967 D11 2.86071 -0.00031 -0.11920 0.00000 -0.11920 2.74150 D12 -0.41748 0.00012 -0.11929 0.00000 -0.11929 -0.53677 Item Value Threshold Converged? Maximum Force 0.004542 0.000450 NO RMS Force 0.001181 0.000300 NO Maximum Displacement 0.208626 0.001800 NO RMS Displacement 0.070476 0.001200 NO Predicted change in Energy=-4.313571D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:06:48 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 -0.007943 -0.008410 0.002069 2 6 0 1.483152 0.007106 0.025695 3 6 0 -0.668826 1.328556 0.001777 4 1 0 -0.350852 -0.596514 -0.881031 5 1 0 -0.390778 -0.602838 0.863416 6 1 0 2.016442 0.812987 0.535641 7 1 0 2.053262 -0.839784 -0.362630 8 1 0 -0.197817 2.179486 -0.496231 9 1 0 -1.684379 1.446456 0.385326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491362 0.000000 3 C 1.491390 2.525433 0.000000 4 H 1.115042 2.133092 2.141578 0.000000 5 H 1.114372 2.141359 2.133076 1.744915 0.000000 6 H 2.248894 1.092651 2.785944 3.098021 2.811886 7 H 2.252277 1.092265 3.499179 2.471373 2.744570 8 H 2.251942 2.795943 1.092677 2.806718 3.102772 9 H 2.252545 3.497759 1.091952 2.748760 2.470137 6 7 8 9 6 H 0.000000 7 H 1.881461 0.000000 8 H 2.799111 3.768447 0.000000 9 H 3.757653 4.444805 1.877323 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): 37.3675434 9.4102932 8.0837534 Leave Link 202 at Mon Mar 16 17:06:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0748374434 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 Mon Mar 16 17:06:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 17:06:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:06:53 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= 0.9737 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= -117.832548931757 Leave Link 401 at Mon Mar 16 17:06:54 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= -117.799629888482 DIIS: error= 3.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.799629888482 IErMin= 1 ErrMin= 3.63D-03 ErrMax= 3.63D-03 EMaxC= 1.00D-01 BMatC= 5.72D-03 BMatP= 5.72D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.234 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 GapD= 0.210 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.16D-03 MaxDP=2.03D-02 OVMax= 3.13D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803285779303 Delta-E= -0.003655890821 Rises=F Damp=F DIIS: error= 6.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803285779303 IErMin= 2 ErrMin= 6.69D-04 ErrMax= 6.69D-04 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 5.72D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.69D-03 Coeff-Com: -0.124D+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=2.64D-04 MaxDP=3.97D-03 DE=-3.66D-03 OVMax= 1.10D-02 Cycle 3 Pass 0 IDiag 1: E= -117.803491509826 Delta-E= -0.000205730523 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803491509826 IErMin= 3 ErrMin= 2.16D-04 ErrMax= 2.16D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: 0.595D-02-0.229D+00 0.122D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.594D-02-0.228D+00 0.122D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.15D-05 MaxDP=1.27D-03 DE=-2.06D-04 OVMax= 3.04D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803503352948 Delta-E= -0.000011843121 Rises=F Damp=F DIIS: error= 7.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803503352948 IErMin= 4 ErrMin= 7.28D-05 ErrMax= 7.28D-05 EMaxC= 1.00D-01 BMatC= 3.34D-06 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.982D-02-0.160D+00 0.491D+00 0.659D+00 Coeff: 0.982D-02-0.160D+00 0.491D+00 0.659D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=3.32D-04 DE=-1.18D-05 OVMax= 4.16D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803504285427 Delta-E= -0.000000932479 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803504285427 IErMin= 5 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 3.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-02-0.247D-01 0.307D-01 0.229D+00 0.763D+00 Coeff: 0.229D-02-0.247D-01 0.307D-01 0.229D+00 0.763D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=6.51D-05 DE=-9.32D-07 OVMax= 8.77D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803518798404 Delta-E= -0.000014512977 Rises=F Damp=F DIIS: error= 7.86D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803518798404 IErMin= 1 ErrMin= 7.86D-06 ErrMax= 7.86D-06 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 3.10D-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=4.16D-06 MaxDP=6.51D-05 DE=-1.45D-05 OVMax= 6.79D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803518805625 Delta-E= -0.000000007221 Rises=F Damp=F DIIS: error= 7.35D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803518805625 IErMin= 2 ErrMin= 7.35D-06 ErrMax= 7.35D-06 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 3.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D+00 0.598D+00 Coeff: 0.402D+00 0.598D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=1.84D-05 DE=-7.22D-09 OVMax= 2.28D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803518809706 Delta-E= -0.000000004082 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803518809706 IErMin= 3 ErrMin= 2.53D-06 ErrMax= 2.53D-06 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-01 0.230D+00 0.753D+00 Coeff: 0.167D-01 0.230D+00 0.753D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=5.45D-06 DE=-4.08D-09 OVMax= 5.97D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803518810109 Delta-E= -0.000000000403 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803518810109 IErMin= 4 ErrMin= 4.80D-07 ErrMax= 4.80D-07 EMaxC= 1.00D-01 BMatC= 8.23D-11 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01 0.441D-01 0.259D+00 0.717D+00 Coeff: -0.199D-01 0.441D-01 0.259D+00 0.717D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.79D-08 MaxDP=1.36D-06 DE=-4.03D-10 OVMax= 1.87D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803518810135 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 9.73D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803518810135 IErMin= 5 ErrMin= 9.73D-08 ErrMax= 9.73D-08 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 8.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.138D-01-0.532D-01-0.341D-01 0.110D+01 Coeff: 0.222D-03-0.138D-01-0.532D-01-0.341D-01 0.110D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.83D-08 MaxDP=4.48D-07 DE=-2.65D-11 OVMax= 7.01D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803518810137 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803518810137 IErMin= 6 ErrMin= 4.84D-08 ErrMax= 4.84D-08 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 2.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.115D-01-0.549D-01-0.102D+00 0.496D+00 0.671D+00 Coeff: 0.253D-02-0.115D-01-0.549D-01-0.102D+00 0.496D+00 0.671D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.46D-09 MaxDP=1.69D-07 DE=-1.39D-12 OVMax= 2.20D-07 SCF Done: E(UB+HF-LYP) = -117.803518810 A.U. after 11 cycles Convg = 0.9463D-08 -V/T = 2.0085 S**2 = 0.9796 KE= 1.168082355830D+02 PE=-4.102836541866D+02 EE= 1.065970623501D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9796, after 0.0515 Leave Link 502 at Mon Mar 16 17:07:09 2009, MaxMem= 157286400 cpu: 14.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:07:11 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 Mon Mar 16 17:07:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:07:17 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.70654075D-02-1.40132224D-01-4.77279471D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000637313 -0.000903351 -0.000258401 2 6 -0.000575415 0.000178781 0.000245690 3 6 0.000070618 -0.000218007 -0.000390664 4 1 0.000192144 0.000165647 0.000046828 5 1 -0.000061177 0.000119522 0.000193249 6 1 0.000654394 -0.000234136 -0.000142360 7 1 0.000329513 0.000457744 0.000026331 8 1 0.000053792 0.000193877 0.000080584 9 1 -0.000026555 0.000239923 0.000198743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903351 RMS 0.000333685 Leave Link 716 at Mon Mar 16 17:07:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000827188 RMS 0.000264015 Search for a local minimum. Step number 5 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 4 3 5 Eigenvalues --- 0.00027 0.00092 0.00647 0.00736 0.03862 Eigenvalues --- 0.04639 0.08042 0.09263 0.09679 0.10693 Eigenvalues --- 0.11372 0.11614 0.18920 0.29600 0.30027 Eigenvalues --- 0.31700 0.34500 0.36004 0.36043 0.36192 Eigenvalues --- 0.363911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.37721215D-05. Quartic linear search produced a step of 0.00327. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.03698469 RMS(Int)= 0.00100801 Iteration 2 RMS(Cart)= 0.00105866 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81827 0.00042 0.00000 0.00108 0.00108 2.81935 R2 2.81832 0.00015 0.00000 0.00124 0.00125 2.81957 R3 2.10712 -0.00018 0.00000 -0.00118 -0.00118 2.10594 R4 2.10586 0.00011 0.00000 -0.00042 -0.00042 2.10543 R5 2.06481 0.00008 0.00000 0.00018 0.00018 2.06499 R6 2.06408 -0.00019 0.00000 -0.00007 -0.00007 2.06401 R7 2.06486 0.00014 0.00000 0.00018 0.00018 2.06504 R8 2.06349 0.00012 0.00000 0.00027 0.00027 2.06376 A1 2.01942 -0.00059 -0.00001 -0.00574 -0.00575 2.01367 A2 1.90235 0.00009 0.00000 -0.00005 -0.00005 1.90230 A3 1.91430 0.00024 0.00000 0.00127 0.00126 1.91555 A4 1.91387 0.00019 -0.00001 0.00195 0.00194 1.91581 A5 1.90297 0.00009 0.00001 -0.00083 -0.00083 1.90214 A6 1.79792 0.00006 0.00000 0.00463 0.00463 1.80255 A7 2.09792 0.00063 -0.00002 -0.00025 -0.00027 2.09765 A8 2.10384 0.00022 0.00000 0.00373 0.00373 2.10757 A9 2.07491 -0.00083 0.00003 -0.00329 -0.00326 2.07165 A10 2.10272 0.00001 -0.00001 -0.00188 -0.00190 2.10082 A11 2.10465 0.00021 0.00000 0.00338 0.00336 2.10801 A12 2.06793 -0.00019 0.00000 -0.00024 -0.00026 2.06767 D1 0.55220 -0.00004 0.00007 0.06496 0.06503 0.61722 D2 -2.71314 0.00012 0.00007 0.06661 0.06667 -2.64647 D3 2.71803 -0.00015 0.00006 0.06326 0.06333 2.78136 D4 -0.54730 0.00001 0.00006 0.06491 0.06497 -0.48233 D5 -1.60882 0.00009 0.00007 0.06936 0.06943 -1.53940 D6 1.40903 0.00026 0.00007 0.07100 0.07107 1.48010 D7 0.57458 -0.00013 0.00008 0.04946 0.04954 0.62413 D8 -2.70369 0.00010 0.00008 0.06027 0.06035 -2.64334 D9 -1.58524 0.00004 0.00009 0.05225 0.05234 -1.53291 D10 1.41967 0.00026 0.00009 0.06306 0.06314 1.48281 D11 2.74150 -0.00018 0.00008 0.04621 0.04629 2.78780 D12 -0.53677 0.00005 0.00008 0.05702 0.05710 -0.47967 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.107337 0.001800 NO RMS Displacement 0.037005 0.001200 NO Predicted change in Energy=-3.416348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:07:19 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 -0.010144 -0.011566 0.002089 2 6 0 1.481329 0.008956 0.032997 3 6 0 -0.667952 1.327608 -0.008547 4 1 0 -0.346529 -0.603740 -0.880011 5 1 0 -0.396650 -0.598381 0.866719 6 1 0 2.008668 0.785504 0.592441 7 1 0 2.060308 -0.808189 -0.402911 8 1 0 -0.213582 2.162036 -0.548394 9 1 0 -1.663186 1.464816 0.419649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491934 0.000000 3 C 1.492050 2.521900 0.000000 4 H 1.114417 2.133083 2.143098 0.000000 5 H 1.114148 2.142605 2.132869 1.747458 0.000000 6 H 2.249320 1.092745 2.796313 3.105652 2.788535 7 H 2.255084 1.092226 3.487199 2.462171 2.773558 8 H 2.251435 2.801159 1.092774 2.788756 3.107404 9 H 2.255351 3.486689 1.092093 2.775180 2.461862 6 7 8 9 6 H 0.000000 7 H 1.879694 0.000000 8 H 2.852147 3.743524 0.000000 9 H 3.738160 4.439320 1.877385 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): 37.0836668 9.4061223 8.1159110 Leave Link 202 at Mon Mar 16 17:07:21 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 69.0685980977 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 Mon Mar 16 17:07:22 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 Mon Mar 16 17:07:23 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:07:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9795 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= -117.832714336259 Leave Link 401 at Mon Mar 16 17:07:26 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= -117.802449097367 DIIS: error= 1.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802449097367 IErMin= 1 ErrMin= 1.83D-03 ErrMax= 1.83D-03 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 1.61D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.173 Goal= None Shift= 0.000 Gap= 0.178 Goal= None Shift= 0.000 GapD= 0.173 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.12D-04 MaxDP=1.04D-02 OVMax= 1.64D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803479857762 Delta-E= -0.001030760395 Rises=F Damp=F DIIS: error= 3.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803479857762 IErMin= 2 ErrMin= 3.48D-04 ErrMax= 3.48D-04 EMaxC= 1.00D-01 BMatC= 5.01D-05 BMatP= 1.61D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: -0.125D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.124D+00 0.112D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=2.25D-03 DE=-1.03D-03 OVMax= 5.41D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803538210306 Delta-E= -0.000058352544 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803538210306 IErMin= 3 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 4.41D-06 BMatP= 5.01D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.822D-02-0.911D-01 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.821D-02-0.910D-01 0.110D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.26D-05 MaxDP=6.99D-04 DE=-5.84D-05 OVMax= 1.34D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803541311537 Delta-E= -0.000003101231 Rises=F Damp=F DIIS: error= 6.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803541311537 IErMin= 4 ErrMin= 6.83D-05 ErrMax= 6.83D-05 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 4.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-01-0.187D+00 0.549D+00 0.627D+00 Coeff: 0.111D-01-0.187D+00 0.549D+00 0.627D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.53D-04 DE=-3.10D-06 OVMax= 3.72D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803542152368 Delta-E= -0.000000840831 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803542152368 IErMin= 5 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 5.12D-08 BMatP= 2.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.287D-01 0.375D-01 0.139D+00 0.850D+00 Coeff: 0.256D-02-0.287D-01 0.375D-01 0.139D+00 0.850D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=3.73D-05 DE=-8.41D-07 OVMax= 5.16D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803557025901 Delta-E= -0.000014873533 Rises=F Damp=F DIIS: error= 5.35D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803557025901 IErMin= 1 ErrMin= 5.35D-06 ErrMax= 5.35D-06 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 2.26D-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=2.27D-06 MaxDP=3.73D-05 DE=-1.49D-05 OVMax= 6.12D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803557032192 Delta-E= -0.000000006291 Rises=F Damp=F DIIS: error= 5.43D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803557032192 IErMin= 1 ErrMin= 5.35D-06 ErrMax= 5.43D-06 EMaxC= 1.00D-01 BMatC= 8.21D-09 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D+00 0.663D+00 Coeff: 0.337D+00 0.663D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.88D-07 MaxDP=1.55D-05 DE=-6.29D-09 OVMax= 1.79D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803557033949 Delta-E= -0.000000001756 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803557033949 IErMin= 3 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 8.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.302D+00 0.711D+00 Coeff: -0.133D-01 0.302D+00 0.711D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=5.07D-06 DE=-1.76D-09 OVMax= 5.64D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803557034370 Delta-E= -0.000000000421 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803557034370 IErMin= 4 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.883D-01 0.247D+00 0.679D+00 Coeff: -0.141D-01 0.883D-01 0.247D+00 0.679D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=6.33D-07 DE=-4.21D-10 OVMax= 1.06D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803557034379 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.37D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803557034379 IErMin= 5 ErrMin= 3.37D-08 ErrMax= 3.37D-08 EMaxC= 1.00D-01 BMatC= 8.64D-13 BMatP= 3.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02 0.116D-02 0.840D-02 0.965D-01 0.896D+00 Coeff: -0.172D-02 0.116D-02 0.840D-02 0.965D-01 0.896D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.88D-07 DE=-8.64D-12 OVMax= 3.23D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803557034379 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.73D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803557034379 IErMin= 6 ErrMin= 2.73D-08 ErrMax= 2.73D-08 EMaxC= 1.00D-01 BMatC= 2.90D-13 BMatP= 8.64D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.109D-01-0.285D-01-0.522D-01 0.357D+00 0.734D+00 Coeff: 0.112D-02-0.109D-01-0.285D-01-0.522D-01 0.357D+00 0.734D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.41D-09 MaxDP=9.99D-08 DE=-2.84D-13 OVMax= 1.46D-07 SCF Done: E(UB+HF-LYP) = -117.803557034 A.U. after 11 cycles Convg = 0.5414D-08 -V/T = 2.0085 S**2 = 0.9764 KE= 1.168069632372D+02 PE=-4.102706064892D+02 EE= 1.065914881199D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9764, after 0.0511 Leave Link 502 at Mon Mar 16 17:07:41 2009, MaxMem= 157286400 cpu: 14.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:07:42 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 Mon Mar 16 17:07:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:07:49 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.55312170D-02-1.38893121D-01-2.60028311D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648811 -0.000902824 -0.000133875 2 6 -0.000316186 0.000082272 0.000451131 3 6 0.000034807 -0.000121481 -0.000504683 4 1 0.000113618 0.000213253 0.000025181 5 1 0.000064510 0.000130473 0.000083634 6 1 0.000377465 -0.000052564 -0.000194604 7 1 0.000215552 0.000343645 -0.000070648 8 1 0.000089770 0.000115362 0.000138465 9 1 0.000069274 0.000191864 0.000205400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902824 RMS 0.000298087 Leave Link 716 at Mon Mar 16 17:07:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000761272 RMS 0.000228241 Search for a local minimum. Step number 6 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 3 5 6 Trust test= 1.12D+00 RLast= 2.12D-01 DXMaxT set to 3.00D-01 Maximum step size ( 0.300) exceeded in linear search. -- Step size scaled by 0.706 Quartic linear search produced a step of 1.41253. Iteration 1 RMS(Cart)= 0.05223600 RMS(Int)= 0.00201080 Iteration 2 RMS(Cart)= 0.00210939 RMS(Int)= 0.00001977 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00001961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81935 0.00029 0.00153 0.00000 0.00153 2.82087 R2 2.81957 0.00008 0.00176 0.00000 0.00176 2.82133 R3 2.10594 -0.00017 -0.00167 0.00000 -0.00167 2.10428 R4 2.10543 -0.00003 -0.00060 0.00000 -0.00060 2.10483 R5 2.06499 0.00005 0.00025 0.00000 0.00025 2.06524 R6 2.06401 -0.00012 -0.00010 0.00000 -0.00010 2.06390 R7 2.06504 0.00006 0.00026 0.00000 0.00026 2.06530 R8 2.06376 0.00004 0.00038 0.00000 0.00038 2.06414 A1 2.01367 -0.00076 -0.00812 0.00000 -0.00814 2.00553 A2 1.90230 0.00023 -0.00007 0.00000 -0.00007 1.90222 A3 1.91555 0.00020 0.00177 0.00000 0.00174 1.91730 A4 1.91581 0.00016 0.00274 0.00000 0.00273 1.91854 A5 1.90214 0.00022 -0.00117 0.00000 -0.00119 1.90095 A6 1.80255 0.00004 0.00654 0.00000 0.00653 1.80908 A7 2.09765 0.00034 -0.00038 0.00000 -0.00038 2.09726 A8 2.10757 0.00018 0.00527 0.00000 0.00527 2.11284 A9 2.07165 -0.00049 -0.00461 0.00000 -0.00461 2.06704 A10 2.10082 -0.00003 -0.00268 0.00000 -0.00274 2.09808 A11 2.10801 0.00017 0.00475 0.00000 0.00469 2.11270 A12 2.06767 -0.00011 -0.00036 0.00000 -0.00042 2.06725 D1 0.61722 -0.00008 0.09185 0.00000 0.09185 0.70907 D2 -2.64647 0.00017 0.09418 0.00000 0.09417 -2.55230 D3 2.78136 -0.00024 0.08945 0.00000 0.08945 2.87082 D4 -0.48233 0.00001 0.09177 0.00000 0.09178 -0.39055 D5 -1.53940 0.00003 0.09807 0.00000 0.09807 -1.44133 D6 1.48010 0.00028 0.10039 0.00000 0.10039 1.58049 D7 0.62413 -0.00012 0.06998 0.00000 0.06996 0.69409 D8 -2.64334 0.00014 0.08525 0.00000 0.08524 -2.55810 D9 -1.53291 0.00001 0.07393 0.00000 0.07393 -1.45898 D10 1.48281 0.00028 0.08919 0.00000 0.08920 1.57201 D11 2.78780 -0.00024 0.06539 0.00000 0.06540 2.85319 D12 -0.47967 0.00003 0.08066 0.00000 0.08067 -0.39900 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.145091 0.001800 NO RMS Displacement 0.052263 0.001200 NO Predicted change in Energy=-3.795368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:07:52 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 -0.013373 -0.016188 0.002204 2 6 0 1.478545 0.011648 0.043212 3 6 0 -0.666874 1.325939 -0.022777 4 1 0 -0.340549 -0.614003 -0.878439 5 1 0 -0.404985 -0.592375 0.871265 6 1 0 1.997164 0.742079 0.669220 7 1 0 2.070395 -0.758201 -0.456672 8 1 0 -0.238529 2.135156 -0.619557 9 1 0 -1.629532 1.492989 0.465577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492741 0.000000 3 C 1.492981 2.516851 0.000000 4 H 1.113535 2.133069 2.145232 0.000000 5 H 1.113831 2.144342 2.132563 1.751023 0.000000 6 H 2.249920 1.092878 2.813691 3.114340 2.755343 7 H 2.259036 1.092171 3.467643 2.451802 2.813969 8 H 2.250680 2.810141 1.092912 2.763205 3.112825 9 H 2.259269 3.468848 1.092294 2.811987 2.452110 6 7 8 9 6 H 0.000000 7 H 1.877188 0.000000 8 H 2.932565 3.705291 0.000000 9 H 3.709213 4.428076 1.877440 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): 36.6622733 9.3995020 8.1646535 Leave Link 202 at Mon Mar 16 17:07:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0600968128 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 Mon Mar 16 17:07:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 17:07:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:07:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9761 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= -117.833298516491 Leave Link 401 at Mon Mar 16 17:07:59 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= -117.801404144839 DIIS: error= 2.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.801404144839 IErMin= 1 ErrMin= 2.57D-03 ErrMax= 2.57D-03 EMaxC= 1.00D-01 BMatC= 3.20D-03 BMatP= 3.20D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.190 Goal= None Shift= 0.000 Gap= 0.200 Goal= None Shift= 0.000 GapD= 0.190 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.65D-04 MaxDP=1.49D-02 OVMax= 2.32D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803465335269 Delta-E= -0.002061190431 Rises=F Damp=F DIIS: error= 5.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803465335269 IErMin= 2 ErrMin= 5.06D-04 ErrMax= 5.06D-04 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 3.20D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.06D-03 Coeff-Com: -0.124D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.123D+00 0.112D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=3.46D-03 DE=-2.06D-03 OVMax= 7.18D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803582597601 Delta-E= -0.000117262332 Rises=F Damp=F DIIS: error= 1.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803582597601 IErMin= 3 ErrMin= 1.69D-04 ErrMax= 1.69D-04 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: -0.169D-01-0.949D-02 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.169D-01-0.947D-02 0.103D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.94D-05 MaxDP=1.06D-03 DE=-1.17D-04 OVMax= 1.68D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803588905354 Delta-E= -0.000006307752 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803588905354 IErMin= 4 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 6.44D-06 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.110D-01-0.189D+00 0.521D+00 0.657D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.110D-01-0.189D+00 0.521D+00 0.657D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=4.31D-04 DE=-6.31D-06 OVMax= 6.27D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803591061374 Delta-E= -0.000002156021 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803591061374 IErMin= 5 ErrMin= 1.55D-05 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 6.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-02-0.333D-01 0.449D-01 0.138D+00 0.847D+00 Coeff: 0.283D-02-0.333D-01 0.449D-01 0.138D+00 0.847D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=5.20D-05 DE=-2.16D-06 OVMax= 7.47D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803601727648 Delta-E= -0.000010666273 Rises=F Damp=F DIIS: error= 8.06D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803601727648 IErMin= 1 ErrMin= 8.06D-06 ErrMax= 8.06D-06 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 3.41D-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= 0.154 Goal= None Shift= 0.000 RMSDP=3.30D-06 MaxDP=5.20D-05 DE=-1.07D-05 OVMax= 5.64D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803601733098 Delta-E= -0.000000005450 Rises=F Damp=F DIIS: error= 8.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803601733098 IErMin= 1 ErrMin= 8.06D-06 ErrMax= 8.65D-06 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 3.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D+00 0.562D+00 Coeff: 0.438D+00 0.562D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=2.15D-05 DE=-5.45D-09 OVMax= 2.49D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803601738563 Delta-E= -0.000000005465 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803601738563 IErMin= 3 ErrMin= 2.16D-06 ErrMax= 2.16D-06 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-02 0.188D+00 0.809D+00 Coeff: 0.289D-02 0.188D+00 0.809D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=4.54D-06 DE=-5.46D-09 OVMax= 5.21D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803601738891 Delta-E= -0.000000000328 Rises=F Damp=F DIIS: error= 4.32D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803601738891 IErMin= 4 ErrMin= 4.32D-07 ErrMax= 4.32D-07 EMaxC= 1.00D-01 BMatC= 5.35D-11 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.479D-01 0.288D+00 0.679D+00 Coeff: -0.154D-01 0.479D-01 0.288D+00 0.679D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=8.44D-07 DE=-3.28D-10 OVMax= 1.45D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803601738907 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 6.55D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803601738907 IErMin= 5 ErrMin= 6.55D-08 ErrMax= 6.55D-08 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 5.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-02 0.333D-02 0.319D-01 0.140D+00 0.828D+00 Coeff: -0.364D-02 0.333D-02 0.319D-01 0.140D+00 0.828D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=3.14D-07 DE=-1.55D-11 OVMax= 4.40D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803601738907 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803601738907 IErMin= 6 ErrMin= 3.86D-08 ErrMax= 3.86D-08 EMaxC= 1.00D-01 BMatC= 6.32D-13 BMatP= 2.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-02-0.765D-02-0.415D-01-0.773D-01 0.334D+00 0.791D+00 Coeff: 0.145D-02-0.765D-02-0.415D-01-0.773D-01 0.334D+00 0.791D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=1.58D-07 DE=-8.24D-13 OVMax= 2.86D-07 SCF Done: E(UB+HF-LYP) = -117.803601739 A.U. after 11 cycles Convg = 0.8470D-08 -V/T = 2.0085 S**2 = 0.9704 KE= 1.168049585063D+02 PE=-4.102523415776D+02 EE= 1.065836845196D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9704, after 0.0502 Leave Link 502 at Mon Mar 16 17:08:15 2009, MaxMem= 157286400 cpu: 14.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:08:16 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 Mon Mar 16 17:08:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:08:23 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.26971577D-02-1.36307419D-01 1.98646034D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000829894 -0.001194438 0.000091032 2 6 0.000015871 -0.000015105 0.000926700 3 6 0.000055634 0.000035038 -0.000821473 4 1 -0.000017633 0.000321923 -0.000005061 5 1 0.000295915 0.000165345 -0.000116520 6 1 0.000009369 0.000236443 -0.000291044 7 1 0.000068443 0.000263006 -0.000303738 8 1 0.000150080 0.000039599 0.000253047 9 1 0.000252215 0.000148190 0.000267058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194438 RMS 0.000405808 Leave Link 716 at Mon Mar 16 17:08:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001336083 RMS 0.000331480 Search for a local minimum. Step number 7 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 3 5 6 7 Eigenvalues --- 0.00000 0.00114 0.00646 0.01413 0.03857 Eigenvalues --- 0.04713 0.08039 0.09677 0.10289 0.11240 Eigenvalues --- 0.11444 0.14033 0.27663 0.29941 0.30456 Eigenvalues --- 0.32224 0.35799 0.36044 0.36093 0.36360 Eigenvalues --- 0.623641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.74259745D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.05186376 RMS(Int)= 0.00199985 Iteration 2 RMS(Cart)= 0.00209600 RMS(Int)= 0.00002682 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00002670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82087 0.00011 0.00000 0.00185 0.00185 2.82273 R2 2.82133 0.00000 0.00000 0.00204 0.00204 2.82337 R3 2.10428 -0.00016 0.00000 -0.00193 -0.00193 2.10235 R4 2.10483 -0.00028 0.00000 -0.00064 -0.00064 2.10419 R5 2.06524 0.00000 0.00000 0.00030 0.00030 2.06554 R6 2.06390 -0.00001 0.00000 -0.00012 -0.00012 2.06379 R7 2.06530 -0.00005 0.00000 0.00039 0.00039 2.06569 R8 2.06414 -0.00008 0.00000 0.00049 0.00049 2.06463 A1 2.00553 -0.00134 0.00000 -0.00912 -0.00913 1.99640 A2 1.90222 0.00056 0.00000 -0.00013 -0.00013 1.90209 A3 1.91730 0.00020 0.00000 0.00190 0.00188 1.91917 A4 1.91854 0.00017 0.00000 0.00272 0.00271 1.92124 A5 1.90095 0.00055 0.00000 -0.00107 -0.00108 1.89987 A6 1.80908 -0.00001 0.00000 0.00744 0.00744 1.81652 A7 2.09726 -0.00003 0.00000 0.00047 0.00046 2.09773 A8 2.11284 0.00012 0.00000 0.00589 0.00588 2.11872 A9 2.06704 -0.00005 0.00000 -0.00549 -0.00550 2.06154 A10 2.09808 -0.00005 0.00000 -0.00252 -0.00260 2.09548 A11 2.11270 0.00011 0.00000 0.00547 0.00539 2.11809 A12 2.06725 -0.00003 0.00000 -0.00068 -0.00077 2.06648 D1 0.70907 -0.00016 0.00000 0.08943 0.08943 0.79850 D2 -2.55230 0.00031 0.00000 0.09769 0.09769 -2.45461 D3 2.87082 -0.00046 0.00000 0.08630 0.08630 2.95711 D4 -0.39055 0.00001 0.00000 0.09456 0.09456 -0.29599 D5 -1.44133 -0.00006 0.00000 0.09606 0.09606 -1.34527 D6 1.58049 0.00040 0.00000 0.10432 0.10432 1.68481 D7 0.69409 -0.00012 0.00000 0.06401 0.06400 0.75809 D8 -2.55810 0.00028 0.00000 0.08825 0.08824 -2.46986 D9 -1.45898 -0.00001 0.00000 0.06877 0.06877 -1.39021 D10 1.57201 0.00039 0.00000 0.09300 0.09301 1.66502 D11 2.85319 -0.00039 0.00000 0.05909 0.05909 2.91228 D12 -0.39900 0.00001 0.00000 0.08332 0.08333 -0.31567 Item Value Threshold Converged? Maximum Force 0.001336 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.133693 0.001800 NO RMS Displacement 0.051937 0.001200 NO Predicted change in Energy=-5.551375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:08:26 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 -0.017683 -0.022403 0.002484 2 6 0 1.474705 0.014065 0.054011 3 6 0 -0.666563 1.322789 -0.037958 4 1 0 -0.334766 -0.626000 -0.876616 5 1 0 -0.414502 -0.587216 0.876200 6 1 0 1.984531 0.695437 0.739968 7 1 0 2.080939 -0.700365 -0.507036 8 1 0 -0.263376 2.106006 -0.685198 9 1 0 -1.591023 1.524732 0.508179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493723 0.000000 3 C 1.494062 2.511224 0.000000 4 H 1.112514 2.133058 2.147374 0.000000 5 H 1.113490 2.146308 2.132449 1.755058 0.000000 6 H 2.251230 1.093035 2.833203 3.120685 2.723806 7 H 2.263505 1.092110 3.444119 2.444944 2.855411 8 H 2.250199 2.818434 1.093119 2.739634 3.116769 9 H 2.263791 3.447763 1.092553 2.849822 2.445396 6 7 8 9 6 H 0.000000 7 H 1.874187 0.000000 8 H 3.012289 3.661048 0.000000 9 H 3.677776 4.411918 1.877411 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): 36.1746042 9.3987281 8.2175669 Leave Link 202 at Mon Mar 16 17:08:28 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 69.0509885564 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 Mon Mar 16 17:08:29 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 Mon Mar 16 17:08:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:08:31 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= 0.9697 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= -117.834180434325 Leave Link 401 at Mon Mar 16 17:08:33 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= -117.801488966628 DIIS: error= 2.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.801488966628 IErMin= 1 ErrMin= 2.56D-03 ErrMax= 2.56D-03 EMaxC= 1.00D-01 BMatC= 3.18D-03 BMatP= 3.18D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.190 Goal= None Shift= 0.000 Gap= 0.199 Goal= None Shift= 0.000 GapD= 0.190 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.64D-04 MaxDP=1.54D-02 OVMax= 2.34D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803540201644 Delta-E= -0.002051235016 Rises=F Damp=F DIIS: error= 5.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803540201644 IErMin= 2 ErrMin= 5.17D-04 ErrMax= 5.17D-04 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 3.18D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03 Coeff-Com: -0.123D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.122D+00 0.112D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=3.65D-03 DE=-2.05D-03 OVMax= 6.78D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803657140782 Delta-E= -0.000116939138 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803657140782 IErMin= 3 ErrMin= 1.71D-04 ErrMax= 1.71D-04 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.02D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: -0.222D-01 0.424D-01 0.980D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.222D-01 0.424D-01 0.980D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.89D-05 MaxDP=1.08D-03 DE=-1.17D-04 OVMax= 1.76D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803663705219 Delta-E= -0.000006564436 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803663705219 IErMin= 4 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 6.63D-06 BMatP= 1.17D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.109D-01-0.188D+00 0.487D+00 0.690D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.109D-01-0.188D+00 0.486D+00 0.691D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=4.72D-04 DE=-6.56D-06 OVMax= 6.72D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803666014437 Delta-E= -0.000002309219 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803666014437 IErMin= 5 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 6.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-02-0.400D-01 0.558D-01 0.158D+00 0.823D+00 Coeff: 0.322D-02-0.400D-01 0.558D-01 0.158D+00 0.823D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=6.07D-05 DE=-2.31D-06 OVMax= 7.58D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803671294858 Delta-E= -0.000005280421 Rises=F Damp=F DIIS: error= 8.08D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803671294858 IErMin= 1 ErrMin= 8.08D-06 ErrMax= 8.08D-06 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 3.47D-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= 0.154 Goal= None Shift= 0.000 RMSDP=3.60D-06 MaxDP=6.07D-05 DE=-5.28D-06 OVMax= 4.93D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803671300091 Delta-E= -0.000000005233 Rises=F Damp=F DIIS: error= 8.73D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803671300091 IErMin= 1 ErrMin= 8.08D-06 ErrMax= 8.73D-06 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.438D+00 0.562D+00 Coeff: 0.438D+00 0.562D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=2.16D-05 DE=-5.23D-09 OVMax= 2.53D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803671305774 Delta-E= -0.000000005683 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803671305774 IErMin= 3 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-01 0.192D+00 0.796D+00 Coeff: 0.122D-01 0.192D+00 0.796D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=4.86D-06 DE=-5.68D-09 OVMax= 5.01D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803671306112 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 4.88D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803671306112 IErMin= 4 ErrMin= 4.88D-07 ErrMax= 4.88D-07 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-01 0.464D-01 0.286D+00 0.683D+00 Coeff: -0.155D-01 0.464D-01 0.286D+00 0.683D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.90D-08 MaxDP=9.15D-07 DE=-3.37D-10 OVMax= 1.61D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803671306130 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.73D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803671306130 IErMin= 5 ErrMin= 4.73D-08 ErrMax= 4.73D-08 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 6.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-02-0.907D-03 0.362D-02 0.470D-01 0.952D+00 Coeff: -0.187D-02-0.907D-03 0.362D-02 0.470D-01 0.952D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=2.87D-07 DE=-1.83D-11 OVMax= 5.42D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803671306131 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.55D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803671306131 IErMin= 6 ErrMin= 3.55D-08 ErrMax= 3.55D-08 EMaxC= 1.00D-01 BMatC= 5.01D-13 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.696D-02-0.389D-01-0.791D-01 0.417D+00 0.706D+00 Coeff: 0.138D-02-0.696D-02-0.389D-01-0.791D-01 0.417D+00 0.706D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.68D-09 MaxDP=1.30D-07 DE=-6.25D-13 OVMax= 2.53D-07 SCF Done: E(UB+HF-LYP) = -117.803671306 A.U. after 11 cycles Convg = 0.6680D-08 -V/T = 2.0086 S**2 = 0.9619 KE= 1.168019989306D+02 PE=-4.102317436295D+02 EE= 1.065750848363D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9619, after 0.0489 Leave Link 502 at Mon Mar 16 17:08:48 2009, MaxMem= 157286400 cpu: 14.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:08:49 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 Mon Mar 16 17:08:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:08:56 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.78882384D-02-1.31142385D-01 3.20175203D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001070609 -0.001637921 0.000408061 2 6 0.000318547 -0.000050568 0.001569063 3 6 0.000217476 0.000267022 -0.001237353 4 1 -0.000200843 0.000393402 -0.000032903 5 1 0.000560622 0.000199724 -0.000422411 6 1 -0.000410302 0.000567049 -0.000359033 7 1 -0.000131783 0.000249090 -0.000657985 8 1 0.000191796 -0.000058648 0.000368342 9 1 0.000525097 0.000070850 0.000364221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637921 RMS 0.000628354 Leave Link 716 at Mon Mar 16 17:08:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002294606 RMS 0.000578220 Search for a local minimum. Step number 8 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 6 7 8 Trust test= 1.25D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- -0.00067 0.00060 0.00562 0.01136 0.03045 Eigenvalues --- 0.03969 0.05852 0.08040 0.09669 0.10794 Eigenvalues --- 0.11194 0.11805 0.19600 0.29693 0.29901 Eigenvalues --- 0.31267 0.34414 0.35865 0.36102 0.36253 Eigenvalues --- 0.367821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.72330286D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.216 Iteration 1 RMS(Cart)= 0.07497881 RMS(Int)= 0.00415128 Iteration 2 RMS(Cart)= 0.00432849 RMS(Int)= 0.00007586 Iteration 3 RMS(Cart)= 0.00001217 RMS(Int)= 0.00007507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82273 -0.00018 0.00000 0.00134 0.00134 2.82407 R2 2.82337 -0.00014 0.00000 0.00172 0.00172 2.82509 R3 2.10235 -0.00013 0.00000 -0.00065 -0.00065 2.10170 R4 2.10419 -0.00063 0.00000 -0.00357 -0.00357 2.10062 R5 2.06554 -0.00006 0.00000 -0.00081 -0.00081 2.06473 R6 2.06379 0.00010 0.00000 0.00069 0.00069 2.06447 R7 2.06569 -0.00019 0.00000 -0.00032 -0.00032 2.06537 R8 2.06463 -0.00025 0.00000 -0.00026 -0.00026 2.06437 A1 1.99640 -0.00229 0.00000 -0.01676 -0.01678 1.97962 A2 1.90209 0.00107 0.00000 0.00522 0.00518 1.90727 A3 1.91917 0.00027 0.00000 0.00172 0.00172 1.92089 A4 1.92124 0.00026 0.00000 -0.00036 -0.00037 1.92087 A5 1.89987 0.00104 0.00000 0.00618 0.00616 1.90603 A6 1.81652 -0.00014 0.00000 0.00617 0.00615 1.82266 A7 2.09773 -0.00042 0.00000 -0.01355 -0.01379 2.08394 A8 2.11872 0.00000 0.00000 0.00194 0.00170 2.12042 A9 2.06154 0.00049 0.00000 0.01553 0.01529 2.07683 A10 2.09548 -0.00003 0.00000 -0.00587 -0.00588 2.08960 A11 2.11809 -0.00002 0.00000 0.00446 0.00445 2.12253 A12 2.06648 0.00009 0.00000 0.00219 0.00218 2.06866 D1 0.79850 -0.00024 0.00000 0.08469 0.08470 0.88320 D2 -2.45461 0.00051 0.00000 0.12762 0.12763 -2.32698 D3 2.95711 -0.00072 0.00000 0.07628 0.07626 3.03338 D4 -0.29599 0.00003 0.00000 0.11920 0.11920 -0.17680 D5 -1.34527 -0.00016 0.00000 0.08738 0.08738 -1.25789 D6 1.68481 0.00059 0.00000 0.13031 0.13031 1.81512 D7 0.75809 -0.00008 0.00000 0.13011 0.13013 0.88822 D8 -2.46986 0.00048 0.00000 0.14105 0.14108 -2.32879 D9 -1.39021 -0.00001 0.00000 0.13576 0.13575 -1.25446 D10 1.66502 0.00055 0.00000 0.14670 0.14669 1.81171 D11 2.91228 -0.00056 0.00000 0.12523 0.12522 3.03750 D12 -0.31567 0.00001 0.00000 0.13617 0.13616 -0.17950 Item Value Threshold Converged? Maximum Force 0.002295 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.186462 0.001800 NO RMS Displacement 0.075152 0.001200 NO Predicted change in Energy=-2.464800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:08:58 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 -0.022542 -0.033181 0.002177 2 6 0 1.469339 0.013151 0.076131 3 6 0 -0.657183 1.319323 -0.051779 4 1 0 -0.327846 -0.633371 -0.882972 5 1 0 -0.430112 -0.593995 0.871102 6 1 0 1.949802 0.645596 0.826436 7 1 0 2.092200 -0.619055 -0.560938 8 1 0 -0.309159 2.052438 -0.783869 9 1 0 -1.512238 1.576140 0.577743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494431 0.000000 3 C 1.494974 2.498908 0.000000 4 H 1.112172 2.137228 2.147640 0.000000 5 H 1.111601 2.146746 2.136366 1.757494 0.000000 6 H 2.242830 1.092607 2.832233 3.121781 2.683761 7 H 2.265498 1.092473 3.402302 2.441420 2.900590 8 H 2.247181 2.839251 1.092948 2.687701 3.123647 9 H 2.267241 3.403578 1.092415 2.901450 2.442651 6 7 8 9 6 H 0.000000 7 H 1.882665 0.000000 8 H 3.110497 3.599041 0.000000 9 H 3.593533 4.371206 1.878362 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): 35.3349637 9.4414490 8.3235598 Leave Link 202 at Mon Mar 16 17:08:59 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 69.0945344160 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 Mon Mar 16 17:09:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 17:09:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:09:03 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= 0.9601 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= -117.836203223108 Leave Link 401 at Mon Mar 16 17:09:04 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. 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= -117.799388680892 DIIS: error= 3.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.799388680892 IErMin= 1 ErrMin= 3.65D-03 ErrMax= 3.65D-03 EMaxC= 1.00D-01 BMatC= 6.60D-03 BMatP= 6.60D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.65D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.222 Goal= None Shift= 0.000 GapD= 0.222 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.25D-03 MaxDP=2.29D-02 OVMax= 3.41D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803647991691 Delta-E= -0.004259310799 Rises=F Damp=F DIIS: error= 7.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803647991691 IErMin= 2 ErrMin= 7.78D-04 ErrMax= 7.78D-04 EMaxC= 1.00D-01 BMatC= 2.15D-04 BMatP= 6.60D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.78D-03 Coeff-Com: -0.122D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.121D+00 0.112D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.91D-04 MaxDP=5.48D-03 DE=-4.26D-03 OVMax= 9.81D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803889877028 Delta-E= -0.000241885337 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803889877028 IErMin= 3 ErrMin= 2.52D-04 ErrMax= 2.52D-04 EMaxC= 1.00D-01 BMatC= 2.87D-05 BMatP= 2.15D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: -0.292D-01 0.111D+00 0.918D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.291D-01 0.111D+00 0.918D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.50D-05 MaxDP=1.58D-03 DE=-2.42D-04 OVMax= 2.53D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803904160129 Delta-E= -0.000014283102 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803904160129 IErMin= 4 ErrMin= 1.77D-04 ErrMax= 1.77D-04 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 2.87D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.108D-01-0.189D+00 0.457D+00 0.721D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.108D-01-0.189D+00 0.457D+00 0.721D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.08D-05 MaxDP=6.70D-04 DE=-1.43D-05 OVMax= 1.07D-03 Cycle 5 Pass 0 IDiag 1: E= -117.803909692042 Delta-E= -0.000005531913 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803909692042 IErMin= 5 ErrMin= 2.56D-05 ErrMax= 2.56D-05 EMaxC= 1.00D-01 BMatC= 3.05D-07 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-02-0.502D-01 0.708D-01 0.188D+00 0.788D+00 Coeff: 0.384D-02-0.502D-01 0.708D-01 0.188D+00 0.788D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.70D-06 MaxDP=8.90D-05 DE=-5.53D-06 OVMax= 1.24D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803918446959 Delta-E= -0.000008754917 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803918446959 IErMin= 1 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 6.58D-08 BMatP= 6.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.70D-06 MaxDP=8.90D-05 DE=-8.75D-06 OVMax= 6.71D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803918450976 Delta-E= -0.000000004018 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803918450976 IErMin= 1 ErrMin= 1.17D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 6.03D-08 BMatP= 6.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D+00 0.512D+00 Coeff: 0.488D+00 0.512D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=3.34D-05 DE=-4.02D-09 OVMax= 3.84D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803918466232 Delta-E= -0.000000015255 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803918466232 IErMin= 3 ErrMin= 1.84D-06 ErrMax= 1.84D-06 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 6.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-01 0.119D+00 0.859D+00 Coeff: 0.217D-01 0.119D+00 0.859D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=4.48D-06 DE=-1.53D-08 OVMax= 6.78D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803918466522 Delta-E= -0.000000000290 Rises=F Damp=F DIIS: error= 6.05D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803918466522 IErMin= 4 ErrMin= 6.05D-07 ErrMax= 6.05D-07 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-01 0.153D-01 0.323D+00 0.684D+00 Coeff: -0.218D-01 0.153D-01 0.323D+00 0.684D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.45D-06 DE=-2.90D-10 OVMax= 2.16D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803918466560 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803918466560 IErMin= 5 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 7.63D-12 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-02-0.244D-02 0.405D-01 0.179D+00 0.790D+00 Coeff: -0.731D-02-0.244D-02 0.405D-01 0.179D+00 0.790D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=5.40D-07 DE=-3.79D-11 OVMax= 1.02D-06 Cycle 11 Pass 1 IDiag 1: E= -117.803918466563 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.87D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803918466563 IErMin= 6 ErrMin= 6.87D-08 ErrMax= 6.87D-08 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 7.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-02-0.501D-02-0.692D-01-0.117D+00 0.304D+00 0.885D+00 Coeff: 0.303D-02-0.501D-02-0.692D-01-0.117D+00 0.304D+00 0.885D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=3.63D-07 DE=-2.90D-12 OVMax= 3.72D-07 Cycle 12 Pass 1 IDiag 1: E= -117.803918466563 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803918466563 IErMin= 7 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 5.42D-14 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-02-0.111D-02-0.175D-01-0.326D-01 0.358D-01 0.191D+00 Coeff-Com: 0.823D+00 Coeff: 0.100D-02-0.111D-02-0.175D-01-0.326D-01 0.358D-01 0.191D+00 Coeff: 0.823D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.99D-09 MaxDP=7.35D-08 DE=-8.81D-13 OVMax= 1.50D-07 SCF Done: E(UB+HF-LYP) = -117.803918467 A.U. after 12 cycles Convg = 0.2991D-08 -V/T = 2.0086 S**2 = 0.9435 KE= 1.168017948039D+02 PE=-4.103194620397D+02 EE= 1.066192143532D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9435, after 0.0461 Leave Link 502 at Mon Mar 16 17:09:21 2009, MaxMem= 157286400 cpu: 15.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:09:22 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 Mon Mar 16 17:09:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:09:29 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.35951607D-02-1.19302909D-01-2.41982943D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002397335 -0.003199701 -0.000363342 2 6 -0.000895757 0.000128584 0.001743569 3 6 0.000288071 -0.000304018 -0.001937660 4 1 0.000214216 0.000720528 0.000290599 5 1 0.000418365 0.000333499 -0.000020190 6 1 0.000749375 0.000335764 -0.000680834 7 1 0.000402790 0.001203195 -0.000297804 8 1 0.000408022 0.000275498 0.000617207 9 1 0.000812254 0.000506650 0.000648456 ------------------------------------------------------------------- Cartesian Forces: Max 0.003199701 RMS 0.001047733 Leave Link 716 at Mon Mar 16 17:09:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004073480 RMS 0.000982118 Search for a local minimum. Step number 9 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.00D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- -0.02516 0.00012 0.00254 0.00823 0.01719 Eigenvalues --- 0.03899 0.05499 0.08035 0.09661 0.10804 Eigenvalues --- 0.11152 0.11790 0.17821 0.29673 0.29895 Eigenvalues --- 0.31153 0.34433 0.35789 0.36100 0.36249 Eigenvalues --- 0.367211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.55714562D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.077 Iteration 1 RMS(Cart)= 0.10914838 RMS(Int)= 0.01912712 Iteration 2 RMS(Cart)= 0.02079634 RMS(Int)= 0.00307086 Iteration 3 RMS(Cart)= 0.00041370 RMS(Int)= 0.00303587 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00303587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82407 0.00035 0.00000 0.04428 0.04428 2.86835 R2 2.82509 -0.00018 0.00000 0.02582 0.02582 2.85091 R3 2.10170 -0.00068 0.00000 -0.04039 -0.04039 2.06131 R4 2.10062 -0.00034 0.00000 0.01954 0.01954 2.12016 R5 2.06473 0.00006 0.00000 0.01395 0.01395 2.07868 R6 2.06447 -0.00029 0.00000 -0.01200 -0.01200 2.05247 R7 2.06537 -0.00010 0.00000 0.01861 0.01861 2.08398 R8 2.06437 -0.00014 0.00000 0.01952 0.01952 2.08389 A1 1.97962 -0.00407 0.00000 -0.13337 -0.13543 1.84419 A2 1.90727 0.00141 0.00000 -0.04214 -0.04305 1.86422 A3 1.92089 0.00088 0.00000 0.06311 0.06129 1.98218 A4 1.92087 0.00086 0.00000 0.05602 0.05048 1.97135 A5 1.90603 0.00143 0.00000 -0.01013 -0.01012 1.89592 A6 1.82266 -0.00016 0.00000 0.08539 0.08433 1.90700 A7 2.08394 0.00066 0.00000 0.21450 0.21330 2.29724 A8 2.12042 0.00041 0.00000 0.09305 0.09185 2.21228 A9 2.07683 -0.00100 0.00000 -0.30203 -0.30322 1.77361 A10 2.08960 0.00006 0.00000 0.01175 0.00347 2.09307 A11 2.12253 0.00021 0.00000 0.07276 0.06449 2.18703 A12 2.06866 -0.00019 0.00000 -0.06857 -0.07695 1.99171 D1 0.88320 -0.00034 0.00000 0.02592 0.02274 0.90594 D2 -2.32698 0.00075 0.00000 0.10875 0.10556 -2.22142 D3 3.03338 -0.00103 0.00000 -0.02649 -0.02404 3.00934 D4 -0.17680 0.00006 0.00000 0.05634 0.05878 -0.11802 D5 -1.25789 0.00004 0.00000 0.08676 0.08750 -1.17040 D6 1.81512 0.00114 0.00000 0.16958 0.17032 1.98543 D7 0.88822 -0.00039 0.00000 -0.14128 -0.14267 0.74555 D8 -2.32879 0.00074 0.00000 0.10623 0.10410 -2.22469 D9 -1.25446 0.00003 0.00000 -0.03333 -0.03190 -1.28636 D10 1.81171 0.00117 0.00000 0.21418 0.21487 2.02659 D11 3.03750 -0.00104 0.00000 -0.16034 -0.15927 2.87824 D12 -0.17950 0.00009 0.00000 0.08717 0.08750 -0.09200 Item Value Threshold Converged? Maximum Force 0.004073 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.351382 0.001800 NO RMS Displacement 0.121710 0.001200 NO Predicted change in Energy=-6.469516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:09:31 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 -0.110891 -0.129103 0.004644 2 6 0 1.395291 0.041505 0.083506 3 6 0 -0.675360 1.267618 -0.076204 4 1 0 -0.314892 -0.722606 -0.887535 5 1 0 -0.551704 -0.642541 0.899526 6 1 0 2.027950 0.650083 0.746343 7 1 0 2.137281 -0.433112 -0.551987 8 1 0 -0.194733 2.018501 -0.725302 9 1 0 -1.460682 1.676698 0.581042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517863 0.000000 3 C 1.508639 2.411733 0.000000 4 H 1.090801 2.109860 2.179262 0.000000 5 H 1.121939 2.219144 2.148498 1.804460 0.000000 6 H 2.394136 1.099990 2.892373 3.169029 2.889457 7 H 2.335923 1.086122 3.321115 2.491897 3.062906 8 H 2.269813 2.662867 1.102795 2.748531 3.138254 9 H 2.327034 3.328360 1.102747 3.037468 2.511283 6 7 8 9 6 H 0.000000 7 H 1.694381 0.000000 8 H 2.996436 3.388028 0.000000 9 H 3.640305 4.322082 1.850943 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): 31.2208375 10.0050492 8.4478391 Leave Link 202 at Mon Mar 16 17:09:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 68.8786847245 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 Mon Mar 16 17:09:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 558 NPtTot= 70664 NUsed= 74607 NTot= 74639 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 17:09:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:09:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9353 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= -117.827395060376 Leave Link 401 at Mon Mar 16 17:09:38 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. 74606 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950761. IEnd= 112207 IEndB= 112207 NGot= 157286400 MDV= 149071170 LenX= 149071170 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= -117.783605126906 DIIS: error= 6.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.783605126906 IErMin= 1 ErrMin= 6.48D-03 ErrMax= 6.48D-03 EMaxC= 1.00D-01 BMatC= 2.00D-02 BMatP= 2.00D-02 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.251 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 GapD= 0.210 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.01D-03 MaxDP=2.55D-02 OVMax= 4.97D-02 Cycle 2 Pass 0 IDiag 1: E= -117.794160278974 Delta-E= -0.010555152068 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.794160278974 IErMin= 2 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 6.01D-04 BMatP= 2.00D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: -0.588D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.582D-01 0.106D+01 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=4.24D-04 MaxDP=5.16D-03 DE=-1.06D-02 OVMax= 1.41D-02 Cycle 3 Pass 0 IDiag 1: E= -117.794514583165 Delta-E= -0.000354304190 Rises=F Damp=F DIIS: error= 7.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.794514583165 IErMin= 3 ErrMin= 7.60D-04 ErrMax= 7.60D-04 EMaxC= 1.00D-01 BMatC= 3.10D-04 BMatP= 6.01D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.60D-03 Coeff-Com: -0.427D-01 0.446D+00 0.597D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.424D-01 0.443D+00 0.600D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=2.57D-03 DE=-3.54D-04 OVMax= 4.28D-03 Cycle 4 Pass 0 IDiag 1: E= -117.794612855772 Delta-E= -0.000098272608 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.794612855772 IErMin= 4 ErrMin= 1.85D-04 ErrMax= 1.85D-04 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 3.10D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: 0.434D-02-0.136D+00 0.103D+00 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.433D-02-0.136D+00 0.103D+00 0.103D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.85D-05 MaxDP=9.21D-04 DE=-9.83D-05 OVMax= 3.51D-03 Cycle 5 Pass 0 IDiag 1: E= -117.794626549283 Delta-E= -0.000013693510 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.794626549283 IErMin= 5 ErrMin= 5.29D-05 ErrMax= 5.29D-05 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 2.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-02-0.660D-01-0.110D-01 0.277D+00 0.796D+00 Coeff: 0.390D-02-0.660D-01-0.110D-01 0.277D+00 0.796D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=1.90D-04 DE=-1.37D-05 OVMax= 7.03D-04 Cycle 6 Pass 0 IDiag 1: E= -117.794627210688 Delta-E= -0.000000661405 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.794627210688 IErMin= 6 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 9.02D-08 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03 0.396D-03-0.104D-01-0.331D-01 0.153D+00 0.890D+00 Coeff: 0.274D-03 0.396D-03-0.104D-01-0.331D-01 0.153D+00 0.890D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=6.40D-05 DE=-6.61D-07 OVMax= 3.08D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.794627898501 Delta-E= -0.000000687813 Rises=F Damp=F DIIS: error= 8.44D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.794627898501 IErMin= 1 ErrMin= 8.44D-06 ErrMax= 8.44D-06 EMaxC= 1.00D-01 BMatC= 4.50D-08 BMatP= 4.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=6.40D-05 DE=-6.88D-07 OVMax= 8.01D-05 Cycle 8 Pass 1 IDiag 1: E= -117.794627903212 Delta-E= -0.000000004711 Rises=F Damp=F DIIS: error= 9.76D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.794627903212 IErMin= 1 ErrMin= 8.44D-06 ErrMax= 9.76D-06 EMaxC= 1.00D-01 BMatC= 3.88D-08 BMatP= 4.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D+00 0.522D+00 Coeff: 0.478D+00 0.522D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=3.00D-05 DE=-4.71D-09 OVMax= 5.58D-05 Cycle 9 Pass 1 IDiag 1: E= -117.794627913825 Delta-E= -0.000000010613 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.794627913825 IErMin= 3 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 3.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-01 0.153D+00 0.880D+00 Coeff: -0.330D-01 0.153D+00 0.880D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=7.55D-06 DE=-1.06D-08 OVMax= 1.51D-05 Cycle 10 Pass 1 IDiag 1: E= -117.794627914404 Delta-E= -0.000000000578 Rises=F Damp=F DIIS: error= 7.70D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.794627914404 IErMin= 4 ErrMin= 7.70D-07 ErrMax= 7.70D-07 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 1.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-01 0.472D-01 0.350D+00 0.632D+00 Coeff: -0.286D-01 0.472D-01 0.350D+00 0.632D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.96D-06 DE=-5.78D-10 OVMax= 5.80D-06 Cycle 11 Pass 1 IDiag 1: E= -117.794627914454 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.794627914454 IErMin= 5 ErrMin= 3.10D-07 ErrMax= 3.10D-07 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-03-0.248D-01-0.134D+00 0.207D+00 0.951D+00 Coeff: 0.338D-03-0.248D-01-0.134D+00 0.207D+00 0.951D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.83D-08 MaxDP=1.36D-06 DE=-5.02D-11 OVMax= 2.62D-06 Cycle 12 Pass 1 IDiag 1: E= -117.794627914467 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 7.85D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.794627914467 IErMin= 6 ErrMin= 7.85D-08 ErrMax= 7.85D-08 EMaxC= 1.00D-01 BMatC= 3.00D-12 BMatP= 2.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-02-0.159D-01-0.995D-01-0.565D-02 0.359D+00 0.758D+00 Coeff: 0.398D-02-0.159D-01-0.995D-01-0.565D-02 0.359D+00 0.758D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=4.32D-07 DE=-1.35D-11 OVMax= 1.10D-06 Cycle 13 Pass 1 IDiag 1: E= -117.794627914468 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.794627914468 IErMin= 7 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 3.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.300D-02-0.206D-01-0.132D-01 0.545D-01 0.199D+00 Coeff-Com: 0.782D+00 Coeff: 0.113D-02-0.300D-02-0.206D-01-0.132D-01 0.545D-01 0.199D+00 Coeff: 0.782D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.82D-09 MaxDP=6.63D-08 DE=-1.02D-12 OVMax= 1.20D-07 SCF Done: E(UB+HF-LYP) = -117.794627914 A.U. after 13 cycles Convg = 0.3816D-08 -V/T = 2.0092 S**2 = 0.8907 KE= 1.167213643891D+02 PE=-4.097851370085D+02 EE= 1.063904599804D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.8907, after 0.0399 Leave Link 502 at Mon Mar 16 17:09:56 2009, MaxMem= 157286400 cpu: 16.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:09:57 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 Mon Mar 16 17:09:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:10:03 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.91223151D-02-7.99546512D-02 1.02746919D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016705917 0.020837820 0.017470525 2 6 0.014689963 -0.005049943 0.008781934 3 6 -0.003990235 0.007788571 -0.006680038 4 1 -0.006397091 -0.005368889 -0.006240813 5 1 0.006270386 0.001110400 -0.008748058 6 1 -0.021879458 0.007193224 0.011635208 7 1 -0.008790494 -0.011695783 -0.017649333 8 1 -0.001766518 -0.007182838 0.000250189 9 1 0.005157530 -0.007632561 0.001180386 ------------------------------------------------------------------- Cartesian Forces: Max 0.021879458 RMS 0.010569597 Leave Link 716 at Mon Mar 16 17:10:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032002918 RMS 0.009073920 Search for a local minimum. Step number 10 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 10 9 Trust test=-1.44D+00 RLast= 5.99D-01 DXMaxT set to 3.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.91088. Iteration 1 RMS(Cart)= 0.10888443 RMS(Int)= 0.01474431 Iteration 2 RMS(Cart)= 0.01779726 RMS(Int)= 0.00034535 Iteration 3 RMS(Cart)= 0.00025085 RMS(Int)= 0.00024420 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00024420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86835 -0.01678 -0.04033 0.00000 -0.04033 2.82801 R2 2.85091 -0.00600 -0.02352 0.00000 -0.02352 2.82739 R3 2.06131 0.00922 0.03679 0.00000 0.03679 2.09810 R4 2.12016 -0.00995 -0.01780 0.00000 -0.01780 2.10236 R5 2.07868 -0.00159 -0.01271 0.00000 -0.01271 2.06597 R6 2.05247 0.00943 0.01093 0.00000 0.01093 2.06341 R7 2.08398 -0.00581 -0.01695 0.00000 -0.01695 2.06703 R8 2.08389 -0.00580 -0.01778 0.00000 -0.01778 2.06611 A1 1.84419 0.00921 0.12336 0.00000 0.12355 1.96774 A2 1.86422 0.00307 0.03921 0.00000 0.03931 1.90353 A3 1.98218 -0.00744 -0.05583 0.00000 -0.05570 1.92648 A4 1.97135 -0.00594 -0.04598 0.00000 -0.04555 1.92580 A5 1.89592 0.00193 0.00922 0.00000 0.00921 1.90513 A6 1.90700 -0.00096 -0.07682 0.00000 -0.07674 1.83026 A7 2.29724 -0.02150 -0.19429 0.00000 -0.19420 2.10304 A8 2.21228 -0.01051 -0.08367 0.00000 -0.08357 2.12870 A9 1.77361 0.03200 0.27620 0.00000 0.27629 2.04990 A10 2.09307 -0.00018 -0.00316 0.00000 -0.00250 2.09058 A11 2.18703 -0.00730 -0.05875 0.00000 -0.05808 2.12895 A12 1.99171 0.00738 0.07009 0.00000 0.07076 2.06247 D1 0.90594 0.00199 -0.02071 0.00000 -0.02045 0.88548 D2 -2.22142 0.00319 -0.09615 0.00000 -0.09590 -2.31731 D3 3.00934 0.00140 0.02190 0.00000 0.02171 3.03104 D4 -0.11802 0.00260 -0.05354 0.00000 -0.05374 -0.17175 D5 -1.17040 -0.00222 -0.07970 0.00000 -0.07976 -1.25016 D6 1.98543 -0.00102 -0.15514 0.00000 -0.15521 1.83023 D7 0.74555 0.00431 0.12995 0.00000 0.13012 0.87568 D8 -2.22469 0.00432 -0.09482 0.00000 -0.09468 -2.31936 D9 -1.28636 -0.00192 0.02905 0.00000 0.02896 -1.25740 D10 2.02659 -0.00191 -0.19572 0.00000 -0.19584 1.83075 D11 2.87824 0.00182 0.14507 0.00000 0.14503 3.02327 D12 -0.09200 0.00183 -0.07970 0.00000 -0.07977 -0.17177 Item Value Threshold Converged? Maximum Force 0.032003 0.000450 NO RMS Force 0.009074 0.000300 NO Maximum Displacement 0.320710 0.001800 NO RMS Displacement 0.111111 0.001200 NO Predicted change in Energy=-2.481057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:10:06 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 -0.030385 -0.041893 0.002616 2 6 0 1.463190 0.015931 0.076527 3 6 0 -0.659658 1.314345 -0.054157 4 1 0 -0.326669 -0.642187 -0.883136 5 1 0 -0.440169 -0.598262 0.874531 6 1 0 1.957874 0.646569 0.820040 7 1 0 2.097903 -0.602824 -0.561078 8 1 0 -0.300798 2.049825 -0.779928 9 1 0 -1.509029 1.585542 0.578618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496519 0.000000 3 C 1.496192 2.491874 0.000000 4 H 1.110268 2.134869 2.150838 0.000000 5 H 1.112522 2.153327 2.137453 1.761876 0.000000 6 H 2.257285 1.093265 2.839299 3.127434 2.702440 7 H 2.272005 1.091907 3.396564 2.446185 2.915957 8 H 2.249618 2.825223 1.093825 2.694114 3.125543 9 H 2.273040 3.398508 1.093336 2.915043 2.449291 6 7 8 9 6 H 0.000000 7 H 1.867640 0.000000 8 H 3.103324 3.583044 0.000000 9 H 3.599913 4.370105 1.876439 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): 34.9433038 9.4822074 8.3315843 Leave Link 202 at Mon Mar 16 17:10:07 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 69.0646783898 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 Mon Mar 16 17:10:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 17:10:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:10:10 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= 0.9008 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= -117.836264310573 Leave Link 401 at Mon Mar 16 17:10:12 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= -117.794828901611 DIIS: error= 5.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.794828901611 IErMin= 1 ErrMin= 5.34D-03 ErrMax= 5.34D-03 EMaxC= 1.00D-01 BMatC= 1.65D-02 BMatP= 1.65D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.227 Goal= None Shift= 0.000 Gap= 0.190 Goal= None Shift= 0.000 GapD= 0.190 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.83D-03 MaxDP=2.29D-02 OVMax= 4.48D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803604176033 Delta-E= -0.008775274422 Rises=F Damp=F DIIS: error= 9.69D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803604176033 IErMin= 2 ErrMin= 9.69D-04 ErrMax= 9.69D-04 EMaxC= 1.00D-01 BMatC= 5.01D-04 BMatP= 1.65D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.69D-03 Coeff-Com: -0.590D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.585D-01 0.106D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.89D-04 MaxDP=4.63D-03 DE=-8.78D-03 OVMax= 1.35D-02 Cycle 3 Pass 0 IDiag 1: E= -117.803904816918 Delta-E= -0.000300640885 Rises=F Damp=F DIIS: error= 6.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803904816918 IErMin= 3 ErrMin= 6.82D-04 ErrMax= 6.82D-04 EMaxC= 1.00D-01 BMatC= 2.62D-04 BMatP= 5.01D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.82D-03 Coeff-Com: -0.430D-01 0.448D+00 0.595D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.427D-01 0.445D+00 0.598D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=2.37D-03 DE=-3.01D-04 OVMax= 3.59D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803986353689 Delta-E= -0.000081536771 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803986353689 IErMin= 4 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 2.62D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: 0.413D-02-0.131D+00 0.106D+00 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.412D-02-0.131D+00 0.106D+00 0.102D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.14D-05 MaxDP=8.43D-04 DE=-8.15D-05 OVMax= 3.34D-03 Cycle 5 Pass 0 IDiag 1: E= -117.803997558693 Delta-E= -0.000011205004 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803997558693 IErMin= 5 ErrMin= 5.13D-05 ErrMax= 5.13D-05 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 1.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-02-0.746D-01-0.575D-02 0.329D+00 0.747D+00 Coeff: 0.420D-02-0.746D-01-0.575D-02 0.329D+00 0.747D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=1.92D-04 DE=-1.12D-05 OVMax= 5.30D-04 Cycle 6 Pass 0 IDiag 1: E= -117.803998165495 Delta-E= -0.000000606802 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803998165495 IErMin= 6 ErrMin= 1.92D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 1.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.161D-01-0.118D-01 0.347D-01 0.298D+00 0.694D+00 Coeff: 0.123D-02-0.161D-01-0.118D-01 0.347D-01 0.298D+00 0.694D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.65D-06 MaxDP=9.23D-05 DE=-6.07D-07 OVMax= 2.45D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.804005161400 Delta-E= -0.000006995905 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.804005161400 IErMin= 1 ErrMin= 7.49D-06 ErrMax= 7.49D-06 EMaxC= 1.00D-01 BMatC= 3.75D-08 BMatP= 3.75D-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=4.65D-06 MaxDP=9.23D-05 DE=-7.00D-06 OVMax= 7.95D-05 Cycle 8 Pass 1 IDiag 1: E= -117.804005167431 Delta-E= -0.000000006031 Rises=F Damp=F DIIS: error= 6.92D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.804005167431 IErMin= 2 ErrMin= 6.92D-06 ErrMax= 6.92D-06 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 3.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D+00 0.542D+00 Coeff: 0.458D+00 0.542D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=2.99D-05 DE=-6.03D-09 OVMax= 5.19D-05 Cycle 9 Pass 1 IDiag 1: E= -117.804005175176 Delta-E= -0.000000007745 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.804005175176 IErMin= 3 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.171D+00 0.840D+00 Coeff: -0.116D-01 0.171D+00 0.840D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.85D-07 MaxDP=6.24D-06 DE=-7.74D-09 OVMax= 1.41D-05 Cycle 10 Pass 1 IDiag 1: E= -117.804005175725 Delta-E= -0.000000000549 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804005175725 IErMin= 4 ErrMin= 4.50D-07 ErrMax= 4.50D-07 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-01 0.239D-01 0.248D+00 0.757D+00 Coeff: -0.290D-01 0.239D-01 0.248D+00 0.757D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.84D-06 DE=-5.49D-10 OVMax= 7.87D-06 Cycle 11 Pass 1 IDiag 1: E= -117.804005175772 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.804005175772 IErMin= 5 ErrMin= 1.99D-07 ErrMax= 1.99D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-02-0.166D-01-0.673D-01 0.181D+00 0.907D+00 Coeff: -0.472D-02-0.166D-01-0.673D-01 0.181D+00 0.907D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.99D-08 MaxDP=1.24D-06 DE=-4.67D-11 OVMax= 3.19D-06 Cycle 12 Pass 1 IDiag 1: E= -117.804005175780 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 9.27D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.804005175780 IErMin= 6 ErrMin= 9.27D-08 ErrMax= 9.27D-08 EMaxC= 1.00D-01 BMatC= 4.06D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-02-0.118D-01-0.797D-01-0.472D-01 0.421D+00 0.714D+00 Coeff: 0.320D-02-0.118D-01-0.797D-01-0.472D-01 0.421D+00 0.714D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=2.51D-07 DE=-7.90D-12 OVMax= 1.29D-06 Cycle 13 Pass 1 IDiag 1: E= -117.804005175781 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.804005175781 IErMin= 7 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 4.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.239D-02-0.192D-01-0.223D-01 0.715D-01 0.210D+00 Coeff-Com: 0.761D+00 Coeff: 0.103D-02-0.239D-02-0.192D-01-0.223D-01 0.715D-01 0.210D+00 Coeff: 0.761D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.51D-09 MaxDP=4.61D-08 DE=-1.76D-12 OVMax= 6.74D-08 SCF Done: E(UB+HF-LYP) = -117.804005176 A.U. after 13 cycles Convg = 0.3514D-08 -V/T = 2.0086 S**2 = 0.9398 KE= 1.167939845199D+02 PE=-4.102523274658D+02 EE= 1.065896593804D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9398, after 0.0456 Leave Link 502 at Mon Mar 16 17:10:30 2009, MaxMem= 157286400 cpu: 16.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:10:31 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 Mon Mar 16 17:10:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:10:37 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-6.92550044D-02-1.15028590D-01-9.61309686D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508745 -0.001112198 0.001256094 2 6 0.000558039 -0.000377736 0.002435343 3 6 -0.000244339 0.000309669 -0.002372825 4 1 -0.000388046 0.000243685 -0.000158378 5 1 0.000923114 0.000435372 -0.000847785 6 1 -0.001452381 0.000843712 -0.000069951 7 1 -0.000534851 0.000237208 -0.001602499 8 1 0.000323893 -0.000410381 0.000718322 9 1 0.001323315 -0.000169329 0.000641680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002435343 RMS 0.000980501 Leave Link 716 at Mon Mar 16 17:10:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002945462 RMS 0.000952921 Search for a local minimum. Step number 11 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 10 9 11 Eigenvalues --- -0.00181 0.00057 0.00586 0.01162 0.03855 Eigenvalues --- 0.04567 0.08028 0.09499 0.10140 0.10808 Eigenvalues --- 0.11154 0.11761 0.16237 0.29784 0.30035 Eigenvalues --- 0.31589 0.34968 0.35935 0.36098 0.36294 Eigenvalues --- 0.369631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.57691442D-03. Quartic linear search produced a step of -0.00477. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.171 Iteration 1 RMS(Cart)= 0.05213354 RMS(Int)= 0.00219470 Iteration 2 RMS(Cart)= 0.00218482 RMS(Int)= 0.00026331 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00026330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82801 -0.00136 -0.00002 0.00136 0.00134 2.82935 R2 2.82739 -0.00080 -0.00001 0.00187 0.00186 2.82925 R3 2.09810 0.00010 0.00002 -0.00314 -0.00312 2.09498 R4 2.10236 -0.00122 -0.00001 -0.00140 -0.00141 2.10095 R5 2.06597 -0.00022 -0.00001 -0.00012 -0.00012 2.06585 R6 2.06341 0.00049 0.00001 0.00036 0.00037 2.06377 R7 2.06703 -0.00065 -0.00001 0.00020 0.00019 2.06722 R8 2.06611 -0.00070 -0.00001 0.00048 0.00047 2.06657 A1 1.96774 -0.00295 0.00006 -0.02024 -0.02021 1.94753 A2 1.90353 0.00151 0.00002 0.00431 0.00430 1.90782 A3 1.92648 0.00016 -0.00003 0.00236 0.00229 1.92877 A4 1.92580 0.00023 -0.00002 0.00323 0.00318 1.92898 A5 1.90513 0.00149 0.00000 0.00360 0.00356 1.90869 A6 1.83026 -0.00024 -0.00004 0.00893 0.00886 1.83912 A7 2.10304 -0.00138 -0.00009 -0.00288 -0.00315 2.09989 A8 2.12870 -0.00034 -0.00004 0.00457 0.00434 2.13304 A9 2.04990 0.00177 0.00013 0.00016 0.00010 2.05000 A10 2.09058 -0.00003 0.00000 -0.00167 -0.00251 2.08807 A11 2.12895 -0.00041 -0.00003 0.00559 0.00473 2.13367 A12 2.06247 0.00048 0.00003 -0.00046 -0.00127 2.06120 D1 0.88548 -0.00018 -0.00001 0.07308 0.07308 0.95856 D2 -2.31731 0.00091 -0.00005 0.10976 0.10973 -2.20759 D3 3.03104 -0.00080 0.00001 0.06651 0.06652 3.09756 D4 -0.17175 0.00029 -0.00002 0.10319 0.10317 -0.06859 D5 -1.25016 -0.00015 -0.00004 0.08098 0.08094 -1.16922 D6 1.83023 0.00095 -0.00007 0.11766 0.11759 1.94782 D7 0.87568 -0.00006 0.00006 0.02921 0.02928 0.90495 D8 -2.31936 0.00098 -0.00004 0.10689 0.10684 -2.21252 D9 -1.25740 -0.00012 0.00001 0.03551 0.03553 -1.22187 D10 1.83075 0.00092 -0.00009 0.11319 0.11309 1.94384 D11 3.02327 -0.00080 0.00007 0.02094 0.02101 3.04428 D12 -0.17177 0.00024 -0.00004 0.09863 0.09858 -0.07319 Item Value Threshold Converged? Maximum Force 0.002945 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.154153 0.001800 NO RMS Displacement 0.052505 0.001200 NO Predicted change in Energy=-5.194718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:10:40 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 -0.040790 -0.058579 0.002380 2 6 0 1.452002 0.018925 0.087533 3 6 0 -0.659528 1.302620 -0.074024 4 1 0 -0.326624 -0.665521 -0.880199 5 1 0 -0.453330 -0.602204 0.880066 6 1 0 1.929917 0.611616 0.872007 7 1 0 2.103346 -0.521250 -0.602862 8 1 0 -0.305657 2.016395 -0.823676 9 1 0 -1.447076 1.625043 0.612807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497227 0.000000 3 C 1.497176 2.476396 0.000000 4 H 1.108614 2.137401 2.152748 0.000000 5 H 1.111777 2.155041 2.140364 1.765954 0.000000 6 H 2.255903 1.093199 2.842127 3.129422 2.674564 7 H 2.275457 1.092100 3.352559 2.449997 2.956725 8 H 2.249008 2.812393 1.093928 2.682593 3.127555 9 H 2.277025 3.355620 1.093583 2.954855 2.453484 6 7 8 9 6 H 0.000000 7 H 1.867807 0.000000 8 H 3.137918 3.505951 0.000000 9 H 3.535293 4.323185 1.876028 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): 34.0263874 9.5811941 8.4300280 Leave Link 202 at Mon Mar 16 17:10:41 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 69.1233430411 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 Mon Mar 16 17:10:42 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 Mon Mar 16 17:10:43 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:10:44 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= 0.9365 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= -117.838955947481 Leave Link 401 at Mon Mar 16 17:10:46 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= -117.802294059002 DIIS: error= 2.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802294059002 IErMin= 1 ErrMin= 2.64D-03 ErrMax= 2.64D-03 EMaxC= 1.00D-01 BMatC= 3.32D-03 BMatP= 3.32D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.190 Goal= None Shift= 0.000 Gap= 0.197 Goal= None Shift= 0.000 GapD= 0.190 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.97D-04 MaxDP=1.65D-02 OVMax= 2.52D-02 Cycle 2 Pass 0 IDiag 1: E= -117.804423547925 Delta-E= -0.002129488923 Rises=F Damp=F DIIS: error= 5.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.804423547925 IErMin= 2 ErrMin= 5.24D-04 ErrMax= 5.24D-04 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 3.32D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03 Coeff-Com: -0.119D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D+00 0.112D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.14D-04 MaxDP=3.49D-03 DE=-2.13D-03 OVMax= 7.27D-03 Cycle 3 Pass 0 IDiag 1: E= -117.804545171003 Delta-E= -0.000121623078 Rises=F Damp=F DIIS: error= 1.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.804545171003 IErMin= 3 ErrMin= 1.79D-04 ErrMax= 1.79D-04 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: -0.307D-01 0.141D+00 0.889D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.306D-01 0.141D+00 0.890D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.44D-05 MaxDP=1.01D-03 DE=-1.22D-04 OVMax= 2.16D-03 Cycle 4 Pass 0 IDiag 1: E= -117.804553292831 Delta-E= -0.000008121828 Rises=F Damp=F DIIS: error= 1.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804553292831 IErMin= 4 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 6.50D-06 BMatP= 1.49D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.104D-01-0.181D+00 0.391D+00 0.779D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.104D-01-0.180D+00 0.391D+00 0.779D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=4.72D-04 DE=-8.12D-06 OVMax= 9.12D-04 Cycle 5 Pass 0 IDiag 1: E= -117.804555860974 Delta-E= -0.000002568143 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.804555860974 IErMin= 5 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 6.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D-02-0.643D-01 0.800D-01 0.256D+00 0.724D+00 Coeff: 0.475D-02-0.643D-01 0.800D-01 0.256D+00 0.724D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=1.17D-04 DE=-2.57D-06 OVMax= 1.86D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.804563292983 Delta-E= -0.000007432009 Rises=F Damp=F DIIS: error= 6.14D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.804563292983 IErMin= 1 ErrMin= 6.14D-06 ErrMax= 6.14D-06 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=1.17D-04 DE=-7.43D-06 OVMax= 6.75D-05 Cycle 7 Pass 1 IDiag 1: E= -117.804563299313 Delta-E= -0.000000006330 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.804563299313 IErMin= 2 ErrMin= 5.21D-06 ErrMax= 5.21D-06 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 3.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D+00 0.590D+00 Coeff: 0.410D+00 0.590D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.26D-05 DE=-6.33D-09 OVMax= 3.86D-05 Cycle 8 Pass 1 IDiag 1: E= -117.804563304010 Delta-E= -0.000000004696 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.804563304010 IErMin= 3 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-02 0.243D+00 0.759D+00 Coeff: -0.208D-02 0.243D+00 0.759D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=5.67D-06 DE=-4.70D-09 OVMax= 1.33D-05 Cycle 9 Pass 1 IDiag 1: E= -117.804563304622 Delta-E= -0.000000000612 Rises=F Damp=F DIIS: error= 4.97D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804563304622 IErMin= 4 ErrMin= 4.97D-07 ErrMax= 4.97D-07 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 2.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-01 0.516D-01 0.265D+00 0.710D+00 Coeff: -0.267D-01 0.516D-01 0.265D+00 0.710D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.41D-06 DE=-6.12D-10 OVMax= 4.75D-06 Cycle 10 Pass 1 IDiag 1: E= -117.804563304662 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.804563304662 IErMin= 5 ErrMin= 2.07D-07 ErrMax= 2.07D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-02-0.140D-01-0.267D-01 0.141D+00 0.905D+00 Coeff: -0.484D-02-0.140D-01-0.267D-01 0.141D+00 0.905D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=1.01D-06 DE=-4.05D-11 OVMax= 2.04D-06 Cycle 11 Pass 1 IDiag 1: E= -117.804563304667 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.804563304667 IErMin= 6 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 5.33D-12 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-02-0.213D-01-0.830D-01-0.100D+00 0.498D+00 0.703D+00 Coeff: 0.412D-02-0.213D-01-0.830D-01-0.100D+00 0.498D+00 0.703D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=3.71D-07 DE=-4.83D-12 OVMax= 1.07D-06 Cycle 12 Pass 1 IDiag 1: E= -117.804563304669 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.39D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.804563304669 IErMin= 7 ErrMin= 8.39D-09 ErrMax= 8.39D-09 EMaxC= 1.00D-01 BMatC= 3.76D-14 BMatP= 5.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-03-0.210D-02-0.869D-02-0.155D-01 0.236D-01 0.624D-01 Coeff-Com: 0.940D+00 Coeff: 0.685D-03-0.210D-02-0.869D-02-0.155D-01 0.236D-01 0.624D-01 Coeff: 0.940D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.83D-09 MaxDP=4.52D-08 DE=-2.16D-12 OVMax= 1.10D-07 SCF Done: E(UB+HF-LYP) = -117.804563305 A.U. after 12 cycles Convg = 0.2833D-08 -V/T = 2.0087 S**2 = 0.9144 KE= 1.167909721010D+02 PE=-4.103654961305D+02 EE= 1.066466176837D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9144, after 0.0420 Leave Link 502 at Mon Mar 16 17:11:03 2009, MaxMem= 157286400 cpu: 15.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:11:04 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 Mon Mar 16 17:11:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:11:10 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-5.49416546D-02-9.86264231D-02 5.66242993D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762779 -0.001731648 0.001495530 2 6 0.000144605 -0.000365167 0.003106186 3 6 0.000397524 0.000539091 -0.002513065 4 1 -0.000450471 0.000025330 -0.000307724 5 1 0.000892883 0.000601585 -0.001217285 6 1 -0.001403539 0.000851552 -0.000043819 7 1 -0.000637658 0.000848558 -0.001885722 8 1 0.000096180 -0.000582786 0.000517876 9 1 0.001723254 -0.000186515 0.000848023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003106186 RMS 0.001171312 Leave Link 716 at Mon Mar 16 17:11:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004549060 RMS 0.001287462 Search for a local minimum. Step number 12 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 9 11 12 Trust test= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- -0.27614 -0.00330 0.00046 0.00550 0.01235 Eigenvalues --- 0.03836 0.05071 0.07917 0.08541 0.09658 Eigenvalues --- 0.10852 0.11417 0.12584 0.28962 0.29817 Eigenvalues --- 0.30973 0.33152 0.35455 0.36096 0.36212 Eigenvalues --- 0.363191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.76174188D-01. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.005 Iteration 1 RMS(Cart)= 0.13452783 RMS(Int)= 0.01478969 Iteration 2 RMS(Cart)= 0.04561977 RMS(Int)= 0.00188966 Iteration 3 RMS(Cart)= 0.00059179 RMS(Int)= 0.00183117 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00183117 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00183117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82935 -0.00175 0.00000 0.02139 0.02139 2.85073 R2 2.82925 -0.00107 0.00000 -0.00038 -0.00038 2.82887 R3 2.09498 0.00035 0.00000 -0.03470 -0.03470 2.06028 R4 2.10095 -0.00159 0.00000 -0.00210 -0.00210 2.09886 R5 2.06585 -0.00018 0.00000 0.00122 0.00122 2.06706 R6 2.06377 0.00039 0.00000 -0.03541 -0.03541 2.02836 R7 2.06722 -0.00071 0.00000 0.00891 0.00891 2.07613 R8 2.06657 -0.00076 0.00000 0.01115 0.01115 2.07773 A1 1.94753 -0.00455 0.00000 -0.27750 -0.27503 1.67250 A2 1.90782 0.00215 0.00000 0.06675 0.06654 1.97436 A3 1.92877 0.00055 0.00000 0.08941 0.08783 2.01660 A4 1.92898 0.00062 0.00000 0.08361 0.08223 2.01121 A5 1.90869 0.00198 0.00000 0.06500 0.06568 1.97436 A6 1.83912 -0.00049 0.00000 -0.00910 -0.01671 1.82241 A7 2.09989 -0.00127 0.00000 0.11622 0.11574 2.21563 A8 2.13304 -0.00046 0.00000 0.07471 0.07423 2.20727 A9 2.05000 0.00176 0.00000 -0.18966 -0.19014 1.85986 A10 2.08807 0.00003 0.00000 -0.00139 -0.00139 2.08667 A11 2.13367 -0.00066 0.00000 0.02720 0.02720 2.16087 A12 2.06120 0.00061 0.00000 -0.02595 -0.02596 2.03524 D1 0.95856 -0.00023 0.00000 -0.05347 -0.05471 0.90385 D2 -2.20759 0.00124 0.00000 0.00659 0.00534 -2.20224 D3 3.09756 -0.00099 0.00000 -0.08680 -0.08826 3.00930 D4 -0.06859 0.00048 0.00000 -0.02674 -0.02821 -0.09680 D5 -1.16922 -0.00002 0.00000 -0.00825 -0.00554 -1.17476 D6 1.94782 0.00145 0.00000 0.05180 0.05451 2.00233 D7 0.90495 0.00022 0.00000 -0.01034 -0.01137 0.89359 D8 -2.21252 0.00132 0.00000 -0.00307 -0.00410 -2.21662 D9 -1.22187 0.00016 0.00000 0.03663 0.03890 -1.18297 D10 1.94384 0.00126 0.00000 0.04389 0.04617 1.99001 D11 3.04428 -0.00075 0.00000 -0.03780 -0.03905 3.00523 D12 -0.07319 0.00034 0.00000 -0.03054 -0.03178 -0.10497 Item Value Threshold Converged? Maximum Force 0.004549 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.412160 0.001800 NO RMS Displacement 0.174803 0.001200 NO Predicted change in Energy=-2.606531D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:11:13 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 -0.134901 -0.183195 -0.002649 2 6 0 1.346222 0.092160 0.075823 3 6 0 -0.554292 1.253101 -0.048425 4 1 0 -0.414450 -0.776990 -0.873227 5 1 0 -0.565541 -0.736065 0.859017 6 1 0 1.855322 0.754452 0.781996 7 1 0 2.103900 -0.303144 -0.573611 8 1 0 -0.090697 1.930036 -0.779077 9 1 0 -1.293303 1.696691 0.634187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508544 0.000000 3 C 1.496974 2.230510 0.000000 4 H 1.090251 2.180845 2.195707 0.000000 5 H 1.110668 2.225800 2.186403 1.739303 0.000000 6 H 2.335774 1.093843 2.597015 3.199522 2.843968 7 H 2.313572 1.073362 3.124693 2.579998 3.060353 8 H 2.251786 2.484630 1.098642 2.727943 3.164953 9 H 2.298135 3.139010 1.099485 3.027173 2.549213 6 7 8 9 6 H 0.000000 7 H 1.737230 0.000000 8 H 2.757887 3.137765 0.000000 9 H 3.289910 4.122997 1.870301 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): 27.6385966 11.5411268 9.1921610 Leave Link 202 at Mon Mar 16 17:11:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.1509942976 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 Mon Mar 16 17:11:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 17:11:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:11:18 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= 0.8979 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= -117.842388709732 Leave Link 401 at Mon Mar 16 17:11:19 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. 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= -117.775411787009 DIIS: error= 8.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.775411787009 IErMin= 1 ErrMin= 8.50D-03 ErrMax= 8.50D-03 EMaxC= 1.00D-01 BMatC= 2.83D-02 BMatP= 2.83D-02 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 Gap= 0.253 Goal= None Shift= 0.000 GapD= 0.244 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.37D-03 MaxDP=2.92D-02 OVMax= 8.41D-02 Cycle 2 Pass 0 IDiag 1: E= -117.794561769766 Delta-E= -0.019149982757 Rises=F Damp=F DIIS: error= 1.69D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.794561769766 IErMin= 2 ErrMin= 1.69D-03 ErrMax= 1.69D-03 EMaxC= 1.00D-01 BMatC= 8.13D-04 BMatP= 2.83D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: -0.969D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.953D-01 0.110D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=7.10D-04 MaxDP=8.36D-03 DE=-1.91D-02 OVMax= 3.07D-02 Cycle 3 Pass 0 IDiag 1: E= -117.795545490174 Delta-E= -0.000983720408 Rises=F Damp=F DIIS: error= 6.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.795545490174 IErMin= 3 ErrMin= 6.21D-04 ErrMax= 6.21D-04 EMaxC= 1.00D-01 BMatC= 1.96D-04 BMatP= 8.13D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.21D-03 Coeff-Com: -0.355D-01 0.276D+00 0.760D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.353D-01 0.274D+00 0.761D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=1.90D-04 MaxDP=3.25D-03 DE=-9.84D-04 OVMax= 1.01D-02 Cycle 4 Pass 0 IDiag 1: E= -117.795649907044 Delta-E= -0.000104416870 Rises=F Damp=F DIIS: error= 3.91D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.795649907044 IErMin= 4 ErrMin= 3.91D-04 ErrMax= 3.91D-04 EMaxC= 1.00D-01 BMatC= 7.18D-05 BMatP= 1.96D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 Coeff-Com: 0.106D-01-0.201D+00 0.340D+00 0.851D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.106D-01-0.200D+00 0.338D+00 0.851D+00 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=1.52D-03 DE=-1.04D-04 OVMax= 8.63D-03 Cycle 5 Pass 0 IDiag 1: E= -117.795696572252 Delta-E= -0.000046665208 Rises=F Damp=F DIIS: error= 9.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.795696572252 IErMin= 5 ErrMin= 9.88D-05 ErrMax= 9.88D-05 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 7.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-02-0.579D-01 0.112D-01 0.169D+00 0.873D+00 Coeff: 0.474D-02-0.579D-01 0.112D-01 0.169D+00 0.873D+00 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=4.29D-05 MaxDP=7.87D-04 DE=-4.67D-05 OVMax= 3.14D-03 Cycle 6 Pass 0 IDiag 1: E= -117.795700204116 Delta-E= -0.000003631864 Rises=F Damp=F DIIS: error= 7.67D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.795700204116 IErMin= 6 ErrMin= 7.67D-05 ErrMax= 7.67D-05 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 3.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-06 0.118D-01-0.534D-01-0.774D-01 0.400D+00 0.719D+00 Coeff: -0.624D-06 0.118D-01-0.534D-01-0.774D-01 0.400D+00 0.719D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=4.72D-04 DE=-3.63D-06 OVMax= 1.63D-03 Cycle 7 Pass 0 IDiag 1: E= -117.795701166742 Delta-E= -0.000000962626 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.795701166742 IErMin= 7 ErrMin= 3.34D-05 ErrMax= 3.34D-05 EMaxC= 1.00D-01 BMatC= 3.88D-07 BMatP= 1.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-02 0.214D-01-0.258D-01-0.851D-01-0.745D-01 0.371D+00 Coeff-Com: 0.794D+00 Coeff: -0.144D-02 0.214D-01-0.258D-01-0.851D-01-0.745D-01 0.371D+00 Coeff: 0.794D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=2.39D-04 DE=-9.63D-07 OVMax= 9.25D-04 Cycle 8 Pass 0 IDiag 1: E= -117.795701437151 Delta-E= -0.000000270409 Rises=F Damp=F DIIS: error= 8.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.795701437151 IErMin= 8 ErrMin= 8.24D-06 ErrMax= 8.24D-06 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 3.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-03 0.537D-02-0.161D-02-0.197D-01-0.747D-01 0.307D-01 Coeff-Com: 0.257D+00 0.804D+00 Coeff: -0.467D-03 0.537D-02-0.161D-02-0.197D-01-0.747D-01 0.307D-01 Coeff: 0.257D+00 0.804D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=4.46D-05 DE=-2.70D-07 OVMax= 2.24D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -117.795699283759 Delta-E= 0.000002153392 Rises=F Damp=F DIIS: error= 8.95D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.795699283759 IErMin= 1 ErrMin= 8.95D-06 ErrMax= 8.95D-06 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 2.34D-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= 0.157 Goal= None Shift= 0.000 RMSDP=3.39D-06 MaxDP=4.46D-05 DE= 2.15D-06 OVMax= 4.59D-05 Cycle 10 Pass 1 IDiag 1: E= -117.795699290231 Delta-E= -0.000000006472 Rises=F Damp=F DIIS: error= 5.13D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.795699290231 IErMin= 2 ErrMin= 5.13D-06 ErrMax= 5.13D-06 EMaxC= 1.00D-01 BMatC= 7.27D-09 BMatP= 2.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D+00 0.704D+00 Coeff: 0.296D+00 0.704D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=8.17D-07 MaxDP=1.44D-05 DE=-6.47D-09 OVMax= 2.36D-05 Cycle 11 Pass 1 IDiag 1: E= -117.795699291543 Delta-E= -0.000000001312 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.795699291543 IErMin= 3 ErrMin= 2.81D-06 ErrMax= 2.81D-06 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 7.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-01 0.365D+00 0.659D+00 Coeff: -0.234D-01 0.365D+00 0.659D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=5.51D-06 DE=-1.31D-09 OVMax= 1.41D-05 Cycle 12 Pass 1 IDiag 1: E= -117.795699292221 Delta-E= -0.000000000677 Rises=F Damp=F DIIS: error= 4.18D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.795699292221 IErMin= 4 ErrMin= 4.18D-07 ErrMax= 4.18D-07 EMaxC= 1.00D-01 BMatC= 8.68D-11 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.156D+00 0.315D+00 0.550D+00 Coeff: -0.203D-01 0.156D+00 0.315D+00 0.550D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=8.65D-08 MaxDP=1.54D-06 DE=-6.77D-10 OVMax= 4.70D-06 Cycle 13 Pass 1 IDiag 1: E= -117.795699292246 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.795699292246 IErMin= 5 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 8.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-02 0.494D-03 0.146D-01 0.255D+00 0.734D+00 Coeff: -0.442D-02 0.494D-03 0.146D-01 0.255D+00 0.734D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=5.82D-07 DE=-2.49D-11 OVMax= 2.25D-06 Cycle 14 Pass 1 IDiag 1: E= -117.795699292250 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.22D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.795699292250 IErMin= 6 ErrMin= 5.22D-08 ErrMax= 5.22D-08 EMaxC= 1.00D-01 BMatC= 9.49D-13 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.245D-01-0.490D-01-0.357D-01 0.174D+00 0.933D+00 Coeff: 0.212D-02-0.245D-01-0.490D-01-0.357D-01 0.174D+00 0.933D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=1.81D-07 DE=-4.60D-12 OVMax= 8.56D-07 Cycle 15 Pass 1 IDiag 1: E= -117.795699292251 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.795699292251 IErMin= 7 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 7.75D-14 BMatP= 9.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.936D-03-0.788D-02-0.165D-01-0.273D-01 0.384D-02 0.276D+00 Coeff-Com: 0.770D+00 Coeff: 0.936D-03-0.788D-02-0.165D-01-0.273D-01 0.384D-02 0.276D+00 Coeff: 0.770D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=4.76D-08 DE=-7.39D-13 OVMax= 2.37D-07 SCF Done: E(UB+HF-LYP) = -117.795699292 A.U. after 15 cycles Convg = 0.4323D-08 -V/T = 2.0086 S**2 = 0.7375 KE= 1.167865148994D+02 PE=-4.123751043635D+02 EE= 1.076418958743D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7375, after 0.0245 Leave Link 502 at Mon Mar 16 17:11:38 2009, MaxMem= 157286400 cpu: 17.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:11:39 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 Mon Mar 16 17:11:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:11:46 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-5.34856383D-02-8.56691762D-02-9.85509451D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015428485 0.017616851 0.013212175 2 6 0.004292221 -0.008864292 0.016796463 3 6 -0.013524085 0.003380686 -0.011352591 4 1 0.001789575 -0.001864292 -0.010900442 5 1 0.003713874 0.005767936 0.000899516 6 1 -0.015183587 -0.000224593 0.011578105 7 1 0.001370948 -0.008156826 -0.023206997 8 1 -0.005285705 -0.005607271 -0.001039619 9 1 0.007398276 -0.002048199 0.004013390 ------------------------------------------------------------------- Cartesian Forces: Max 0.023206997 RMS 0.010010686 Leave Link 716 at Mon Mar 16 17:11:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025232581 RMS 0.009147040 Search for a local minimum. Step number 13 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 9 11 13 12 Trust test=-3.40D-01 RLast= 4.24D-01 DXMaxT set to 2.12D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.93942. Iteration 1 RMS(Cart)= 0.14523293 RMS(Int)= 0.01155581 Iteration 2 RMS(Cart)= 0.02231075 RMS(Int)= 0.00023676 Iteration 3 RMS(Cart)= 0.00039231 RMS(Int)= 0.00010415 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85073 -0.01222 -0.02009 0.00000 -0.02009 2.83064 R2 2.82887 -0.00065 0.00036 0.00000 0.00036 2.82923 R3 2.06028 0.00926 0.03260 0.00000 0.03260 2.09287 R4 2.09886 -0.00361 0.00197 0.00000 0.00197 2.10083 R5 2.06706 0.00028 -0.00114 0.00000 -0.00114 2.06592 R6 2.02836 0.01801 0.03326 0.00000 0.03326 2.06163 R7 2.07613 -0.00500 -0.00837 0.00000 -0.00837 2.06776 R8 2.07773 -0.00331 -0.01048 0.00000 -0.01048 2.06725 A1 1.67250 0.02523 0.25837 0.00000 0.25826 1.93075 A2 1.97436 -0.00552 -0.06250 0.00000 -0.06249 1.91186 A3 2.01660 -0.01257 -0.08251 0.00000 -0.08245 1.93416 A4 2.01121 -0.01137 -0.07725 0.00000 -0.07718 1.93403 A5 1.97436 -0.00478 -0.06170 0.00000 -0.06173 1.91263 A6 1.82241 0.00769 0.01570 0.00000 0.01614 1.83855 A7 2.21563 -0.01491 -0.10872 0.00000 -0.10870 2.10693 A8 2.20727 -0.00777 -0.06973 0.00000 -0.06970 2.13757 A9 1.85986 0.02264 0.17862 0.00000 0.17864 2.03851 A10 2.08667 -0.00030 0.00131 0.00000 0.00131 2.08798 A11 2.16087 -0.00277 -0.02555 0.00000 -0.02555 2.13532 A12 2.03524 0.00305 0.02439 0.00000 0.02439 2.05963 D1 0.90385 0.00504 0.05139 0.00000 0.05147 0.95532 D2 -2.20224 0.00628 -0.00502 0.00000 -0.00494 -2.20719 D3 3.00930 0.00397 0.08292 0.00000 0.08300 3.09230 D4 -0.09680 0.00521 0.02651 0.00000 0.02659 -0.07021 D5 -1.17476 0.00022 0.00521 0.00000 0.00505 -1.16971 D6 2.00233 0.00145 -0.05121 0.00000 -0.05136 1.95096 D7 0.89359 0.00557 0.01068 0.00000 0.01074 0.90433 D8 -2.21662 0.00648 0.00385 0.00000 0.00392 -2.21270 D9 -1.18297 0.00129 -0.03655 0.00000 -0.03668 -1.21965 D10 1.99001 0.00220 -0.04337 0.00000 -0.04350 1.94651 D11 3.00523 0.00343 0.03668 0.00000 0.03675 3.04198 D12 -0.10497 0.00434 0.02986 0.00000 0.02993 -0.07505 Item Value Threshold Converged? Maximum Force 0.025233 0.000450 NO RMS Force 0.009147 0.000300 NO Maximum Displacement 0.389769 0.001800 NO RMS Displacement 0.164612 0.001200 NO Predicted change in Energy=-9.594793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:11:48 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 -0.046942 -0.066375 0.002010 2 6 0 1.445895 0.022695 0.087135 3 6 0 -0.653378 1.300428 -0.072722 4 1 0 -0.332207 -0.672195 -0.880128 5 1 0 -0.460944 -0.610333 0.878714 6 1 0 1.926158 0.619251 0.867288 7 1 0 2.104611 -0.509401 -0.600741 8 1 0 -0.292225 2.012373 -0.821058 9 1 0 -1.438707 1.630602 0.613536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497913 0.000000 3 C 1.497164 2.462743 0.000000 4 H 1.107502 2.140120 2.155527 0.000000 5 H 1.111710 2.159481 2.143192 1.764632 0.000000 6 H 2.260954 1.093238 2.828714 3.133928 2.685194 7 H 2.277885 1.090965 3.340776 2.458178 2.963283 8 H 2.249177 2.793688 1.094213 2.685515 3.129901 9 H 2.278312 3.344158 1.093941 2.959434 2.459295 6 7 8 9 6 H 0.000000 7 H 1.860325 0.000000 8 H 3.116492 3.486073 0.000000 9 H 3.522718 4.313836 1.875694 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): 33.5762635 9.6756560 8.4701540 Leave Link 202 at Mon Mar 16 17:11:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.1706402739 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 Mon Mar 16 17:11:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 558 NPtTot= 70664 NUsed= 74607 NTot= 74639 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 17:11:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:11:53 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= 0.7634 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= -117.839709956967 Leave Link 401 at Mon Mar 16 17:11:54 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. 74606 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950761. IEnd= 112207 IEndB= 112207 NGot= 157286400 MDV= 149071170 LenX= 149071170 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= -117.786352226720 DIIS: error= 7.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.786352226720 IErMin= 1 ErrMin= 7.76D-03 ErrMax= 7.76D-03 EMaxC= 1.00D-01 BMatC= 2.52D-02 BMatP= 2.52D-02 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.217 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 GapD= 0.217 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.27D-03 MaxDP=2.65D-02 OVMax= 7.93D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803607022563 Delta-E= -0.017254795842 Rises=F Damp=F DIIS: error= 1.84D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803607022563 IErMin= 2 ErrMin= 1.84D-03 ErrMax= 1.84D-03 EMaxC= 1.00D-01 BMatC= 6.97D-04 BMatP= 2.52D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 Coeff-Com: -0.954D-01 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.936D-01 0.109D+01 Gap= 0.153 Goal= None Shift= 0.000 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=6.78D-04 MaxDP=9.25D-03 DE=-1.73D-02 OVMax= 3.10D-02 Cycle 3 Pass 0 IDiag 1: E= -117.804501188422 Delta-E= -0.000894165859 Rises=F Damp=F DIIS: error= 6.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.804501188422 IErMin= 3 ErrMin= 6.43D-04 ErrMax= 6.43D-04 EMaxC= 1.00D-01 BMatC= 7.55D-05 BMatP= 6.97D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.43D-03 Coeff-Com: -0.126D-01 0.171D-01 0.996D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.125D-01 0.170D-01 0.996D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=2.28D-03 DE=-8.94D-04 OVMax= 1.13D-02 Cycle 4 Pass 0 IDiag 1: E= -117.804576652645 Delta-E= -0.000075464223 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804576652645 IErMin= 4 ErrMin= 2.99D-04 ErrMax= 2.99D-04 EMaxC= 1.00D-01 BMatC= 4.00D-05 BMatP= 7.55D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.103D-01-0.181D+00 0.434D+00 0.737D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.103D-01-0.180D+00 0.432D+00 0.738D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.61D-05 MaxDP=1.31D-03 DE=-7.55D-05 OVMax= 5.04D-03 Cycle 5 Pass 0 IDiag 1: E= -117.804595026678 Delta-E= -0.000018374032 Rises=F Damp=F DIIS: error= 8.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.804595026678 IErMin= 5 ErrMin= 8.55D-05 ErrMax= 8.55D-05 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 4.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D-02-0.741D-01 0.805D-01 0.291D+00 0.697D+00 Coeff: 0.540D-02-0.741D-01 0.805D-01 0.291D+00 0.697D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=5.01D-04 DE=-1.84D-05 OVMax= 1.40D-03 Cycle 6 Pass 0 IDiag 1: E= -117.804596391706 Delta-E= -0.000001365028 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.804596391706 IErMin= 6 ErrMin= 3.03D-05 ErrMax= 3.03D-05 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 3.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03 0.406D-02-0.322D-01-0.135D-01 0.216D+00 0.826D+00 Coeff: 0.121D-03 0.406D-02-0.322D-01-0.135D-01 0.216D+00 0.826D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.95D-06 MaxDP=1.76D-04 DE=-1.37D-06 OVMax= 4.95D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.804602358104 Delta-E= -0.000005966398 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.804602358104 IErMin= 1 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 8.63D-08 BMatP= 8.63D-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=7.95D-06 MaxDP=1.76D-04 DE=-5.97D-06 OVMax= 1.92D-04 Cycle 8 Pass 1 IDiag 1: E= -117.804602363134 Delta-E= -0.000000005030 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.804602363134 IErMin= 2 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 9.74D-08 BMatP= 8.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D+00 0.483D+00 Coeff: 0.517D+00 0.483D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=6.34D-05 DE=-5.03D-09 OVMax= 9.78D-05 Cycle 9 Pass 1 IDiag 1: E= -117.804602390884 Delta-E= -0.000000027750 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.804602390884 IErMin= 3 ErrMin= 2.96D-06 ErrMax= 2.96D-06 EMaxC= 1.00D-01 BMatC= 2.10D-09 BMatP= 8.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-01 0.667D-01 0.972D+00 Coeff: -0.385D-01 0.667D-01 0.972D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=5.88D-07 MaxDP=1.69D-05 DE=-2.78D-08 OVMax= 3.74D-05 Cycle 10 Pass 1 IDiag 1: E= -117.804602391867 Delta-E= -0.000000000983 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.804602391867 IErMin= 4 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 6.85D-10 BMatP= 2.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-01-0.219D-01 0.441D+00 0.657D+00 Coeff: -0.764D-01-0.219D-01 0.441D+00 0.657D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=5.09D-06 DE=-9.83D-10 OVMax= 1.18D-05 Cycle 11 Pass 1 IDiag 1: E= -117.804602392118 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.804602392118 IErMin= 5 ErrMin= 3.83D-07 ErrMax= 3.83D-07 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 6.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-02-0.147D-01-0.119D+00 0.106D+00 0.103D+01 Coeff: -0.419D-02-0.147D-01-0.119D+00 0.106D+00 0.103D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=2.48D-06 DE=-2.51D-10 OVMax= 6.79D-06 Cycle 12 Pass 1 IDiag 1: E= -117.804602392148 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 9.21D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.804602392148 IErMin= 6 ErrMin= 9.21D-08 ErrMax= 9.21D-08 EMaxC= 1.00D-01 BMatC= 3.47D-12 BMatP= 4.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-02-0.365D-02-0.675D-01-0.181D-01 0.319D+00 0.767D+00 Coeff: 0.393D-02-0.365D-02-0.675D-01-0.181D-01 0.319D+00 0.767D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=2.99D-07 DE=-2.92D-11 OVMax= 9.06D-07 Cycle 13 Pass 1 IDiag 1: E= -117.804602392149 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.804602392149 IErMin= 7 ErrMin= 1.14D-08 ErrMax= 1.14D-08 EMaxC= 1.00D-01 BMatC= 6.12D-14 BMatP= 3.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03 0.118D-03 0.102D-02-0.429D-02-0.164D-01 0.545D-01 Coeff-Com: 0.965D+00 Coeff: 0.279D-03 0.118D-03 0.102D-02-0.429D-02-0.164D-01 0.545D-01 Coeff: 0.965D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.07D-09 MaxDP=4.16D-08 DE=-1.36D-12 OVMax= 7.20D-08 SCF Done: E(UB+HF-LYP) = -117.804602392 A.U. after 13 cycles Convg = 0.3069D-08 -V/T = 2.0087 S**2 = 0.9078 KE= 1.167910023642D+02 PE=-4.104593911160D+02 EE= 1.066931460857D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9078, after 0.0412 Leave Link 502 at Mon Mar 16 17:12:12 2009, MaxMem= 157286400 cpu: 16.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:12:13 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 Mon Mar 16 17:12:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:12:20 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-5.48861086D-02-9.82511462D-02 4.77419770D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000430277 -0.000333767 0.002189742 2 6 0.000481035 -0.001067828 0.003729427 3 6 -0.000664315 0.000543636 -0.002806816 4 1 -0.000335427 -0.000077125 -0.000873875 5 1 0.001079186 0.000882643 -0.001134309 6 1 -0.002329257 0.000975748 0.000422027 7 1 -0.000633483 0.000234525 -0.002999427 8 1 -0.000012838 -0.000888676 0.000545027 9 1 0.001984821 -0.000269155 0.000928203 ------------------------------------------------------------------- Cartesian Forces: Max 0.003729427 RMS 0.001428134 Leave Link 716 at Mon Mar 16 17:12:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002975833 RMS 0.001254120 Search for a local minimum. Step number 14 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 9 11 13 12 14 Eigenvalues --- -0.00222 0.00037 0.00518 0.01045 0.03667 Eigenvalues --- 0.04137 0.08006 0.08694 0.09863 0.10623 Eigenvalues --- 0.11154 0.12231 0.13117 0.29596 0.30137 Eigenvalues --- 0.31762 0.35454 0.36027 0.36105 0.36260 Eigenvalues --- 0.447771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.65150060D-03. Quartic linear search produced a step of 0.02624. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.139 Iteration 1 RMS(Cart)= 0.03897621 RMS(Int)= 0.00110028 Iteration 2 RMS(Cart)= 0.00112337 RMS(Int)= 0.00007882 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00007882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83064 -0.00240 0.00003 0.00484 0.00487 2.83552 R2 2.82923 -0.00103 0.00000 0.00314 0.00314 2.83237 R3 2.09287 0.00082 -0.00006 -0.00212 -0.00218 2.09070 R4 2.10083 -0.00173 0.00000 -0.00106 -0.00106 2.09977 R5 2.06592 -0.00019 0.00000 0.00080 0.00081 2.06673 R6 2.06163 0.00139 -0.00006 0.00027 0.00022 2.06184 R7 2.06776 -0.00096 0.00001 0.00090 0.00091 2.06868 R8 2.06725 -0.00092 0.00002 0.00140 0.00141 2.06866 A1 1.93075 -0.00257 -0.00044 -0.02306 -0.02353 1.90722 A2 1.91186 0.00153 0.00011 0.00468 0.00475 1.91661 A3 1.93416 -0.00018 0.00014 0.00420 0.00431 1.93847 A4 1.93403 -0.00003 0.00013 0.00385 0.00395 1.93797 A5 1.91263 0.00145 0.00010 0.00485 0.00492 1.91755 A6 1.83855 -0.00006 -0.00002 0.00718 0.00711 1.84566 A7 2.10693 -0.00217 0.00018 0.00459 0.00452 2.11145 A8 2.13757 -0.00078 0.00012 0.00015 0.00002 2.13759 A9 2.03851 0.00298 -0.00030 -0.00401 -0.00456 2.03395 A10 2.08798 -0.00008 0.00000 -0.00175 -0.00179 2.08620 A11 2.13532 -0.00071 0.00004 0.00415 0.00416 2.13948 A12 2.05963 0.00077 -0.00004 -0.00273 -0.00281 2.05682 D1 0.95532 -0.00009 -0.00009 0.02293 0.02285 0.97817 D2 -2.20719 0.00139 0.00001 0.06574 0.06575 -2.14144 D3 3.09230 -0.00079 -0.00014 0.01569 0.01555 3.10784 D4 -0.07021 0.00070 -0.00004 0.05850 0.05845 -0.01176 D5 -1.16971 -0.00006 -0.00001 0.02963 0.02962 -1.14009 D6 1.95096 0.00143 0.00008 0.07244 0.07253 2.02349 D7 0.90433 0.00034 -0.00002 0.06123 0.06122 0.96555 D8 -2.21270 0.00147 0.00000 0.07754 0.07754 -2.13517 D9 -1.21965 0.00017 0.00006 0.06836 0.06842 -1.15123 D10 1.94651 0.00130 0.00007 0.08467 0.08474 2.03125 D11 3.04198 -0.00061 -0.00006 0.05452 0.05445 3.09643 D12 -0.07505 0.00052 -0.00005 0.07082 0.07077 -0.00428 Item Value Threshold Converged? Maximum Force 0.002976 0.000450 NO RMS Force 0.001254 0.000300 NO Maximum Displacement 0.106599 0.001800 NO RMS Displacement 0.039102 0.001200 NO Predicted change in Energy=-5.551162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:12:22 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 -0.056467 -0.081843 0.000855 2 6 0 1.437052 0.023214 0.100028 3 6 0 -0.645145 1.294297 -0.077762 4 1 0 -0.332051 -0.682970 -0.886110 5 1 0 -0.477674 -0.623374 0.874914 6 1 0 1.908710 0.606501 0.895904 7 1 0 2.106776 -0.453109 -0.617636 8 1 0 -0.306642 1.982116 -0.859224 9 1 0 -1.382297 1.662213 0.643063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500491 0.000000 3 C 1.498827 2.445978 0.000000 4 H 1.106349 2.144969 2.158944 0.000000 5 H 1.111149 2.164418 2.147813 1.768040 0.000000 6 H 2.266462 1.093665 2.818380 3.139956 2.684746 7 H 2.280349 1.091080 3.304234 2.464304 2.989328 8 H 2.249945 2.792478 1.094697 2.665343 3.134496 9 H 2.282978 3.306045 1.094689 2.990196 2.469008 6 7 8 9 6 H 0.000000 7 H 1.858173 0.000000 8 H 3.143338 3.437044 0.000000 9 H 3.465427 4.270548 1.875164 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): 32.6971235 9.7862705 8.5507155 Leave Link 202 at Mon Mar 16 17:12:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.1934504971 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 Mon Mar 16 17:12:24 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= 557 NPtTot= 70664 NUsed= 74600 NTot= 74632 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 17:12:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:12:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9044 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= -117.842028626350 Leave Link 401 at Mon Mar 16 17:12:28 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. 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= -117.803945483199 DIIS: error= 1.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803945483199 IErMin= 1 ErrMin= 1.99D-03 ErrMax= 1.99D-03 EMaxC= 1.00D-01 BMatC= 1.77D-03 BMatP= 1.77D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.180 Goal= None Shift= 0.000 Gap= 0.173 Goal= None Shift= 0.000 GapD= 0.173 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.52D-04 MaxDP=1.16D-02 OVMax= 2.01D-02 Cycle 2 Pass 0 IDiag 1: E= -117.805119921128 Delta-E= -0.001174437929 Rises=F Damp=F DIIS: error= 4.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.805119921128 IErMin= 2 ErrMin= 4.11D-04 ErrMax= 4.11D-04 EMaxC= 1.00D-01 BMatC= 6.02D-05 BMatP= 1.77D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.11D-03 Coeff-Com: -0.119D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D+00 0.112D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=2.70D-03 DE=-1.17D-03 OVMax= 5.95D-03 Cycle 3 Pass 0 IDiag 1: E= -117.805188911851 Delta-E= -0.000068990723 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.805188911851 IErMin= 3 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 9.31D-06 BMatP= 6.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.351D-01 0.184D+00 0.851D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.351D-01 0.183D+00 0.852D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.83D-05 MaxDP=7.64D-04 DE=-6.90D-05 OVMax= 1.82D-03 Cycle 4 Pass 0 IDiag 1: E= -117.805193936341 Delta-E= -0.000005024490 Rises=F Damp=F DIIS: error= 9.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.805193936341 IErMin= 4 ErrMin= 9.43D-05 ErrMax= 9.43D-05 EMaxC= 1.00D-01 BMatC= 4.04D-06 BMatP= 9.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-01-0.192D+00 0.380D+00 0.800D+00 Coeff: 0.116D-01-0.192D+00 0.380D+00 0.800D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=4.12D-04 DE=-5.02D-06 OVMax= 9.34D-04 Cycle 5 Pass 0 IDiag 1: E= -117.805195653320 Delta-E= -0.000001716978 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.805195653320 IErMin= 5 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 4.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-02-0.634D-01 0.699D-01 0.232D+00 0.756D+00 Coeff: 0.491D-02-0.634D-01 0.699D-01 0.232D+00 0.756D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=7.86D-05 DE=-1.72D-06 OVMax= 1.87D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.805198460762 Delta-E= -0.000002807442 Rises=F Damp=F DIIS: error= 6.34D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.805198460762 IErMin= 1 ErrMin= 6.34D-06 ErrMax= 6.34D-06 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 2.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.26D-06 MaxDP=7.86D-05 DE=-2.81D-06 OVMax= 7.01D-05 Cycle 7 Pass 1 IDiag 1: E= -117.805198467756 Delta-E= -0.000000006994 Rises=F Damp=F DIIS: error= 5.96D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.805198467756 IErMin= 2 ErrMin= 5.96D-06 ErrMax= 5.96D-06 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 2.98D-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= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.98D-05 DE=-6.99D-09 OVMax= 3.57D-05 Cycle 8 Pass 1 IDiag 1: E= -117.805198471609 Delta-E= -0.000000003853 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.805198471609 IErMin= 3 ErrMin= 2.20D-06 ErrMax= 2.20D-06 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.256D+00 0.762D+00 Coeff: -0.183D-01 0.256D+00 0.762D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=6.45D-06 DE=-3.85D-09 OVMax= 1.73D-05 Cycle 9 Pass 1 IDiag 1: E= -117.805198472271 Delta-E= -0.000000000662 Rises=F Damp=F DIIS: error= 5.49D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.805198472271 IErMin= 4 ErrMin= 5.49D-07 ErrMax= 5.49D-07 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 2.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-01 0.546D-01 0.259D+00 0.715D+00 Coeff: -0.287D-01 0.546D-01 0.259D+00 0.715D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=2.02D-06 DE=-6.62D-10 OVMax= 7.36D-06 Cycle 10 Pass 1 IDiag 1: E= -117.805198472320 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.805198472320 IErMin= 5 ErrMin= 2.83D-07 ErrMax= 2.83D-07 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-02-0.242D-01-0.431D-01 0.233D+00 0.840D+00 Coeff: -0.577D-02-0.242D-01-0.431D-01 0.233D+00 0.840D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=1.48D-06 DE=-4.83D-11 OVMax= 3.64D-06 Cycle 11 Pass 1 IDiag 1: E= -117.805198472330 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.805198472330 IErMin= 6 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 6.75D-12 BMatP= 2.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.446D-02-0.281D-01-0.929D-01-0.567D-01 0.435D+00 0.738D+00 Coeff: 0.446D-02-0.281D-01-0.929D-01-0.567D-01 0.435D+00 0.738D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.97D-08 MaxDP=6.25D-07 DE=-1.02D-11 OVMax= 1.87D-06 Cycle 12 Pass 1 IDiag 1: E= -117.805198472333 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.34D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.805198472333 IErMin= 7 ErrMin= 9.34D-09 ErrMax= 9.34D-09 EMaxC= 1.00D-01 BMatC= 3.42D-14 BMatP= 6.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-03-0.103D-02-0.484D-02-0.634D-02-0.254D-02 0.312D-01 Coeff-Com: 0.983D+00 Coeff: 0.458D-03-0.103D-02-0.484D-02-0.634D-02-0.254D-02 0.312D-01 Coeff: 0.983D+00 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.13D-09 MaxDP=5.12D-08 DE=-2.98D-12 OVMax= 1.71D-07 SCF Done: E(UB+HF-LYP) = -117.805198472 A.U. after 12 cycles Convg = 0.3132D-08 -V/T = 2.0088 S**2 = 0.8803 KE= 1.167795818465D+02 PE=-4.104938508091D+02 EE= 1.067156199932D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.8803, after 0.0378 Leave Link 502 at Mon Mar 16 17:12:45 2009, MaxMem= 157286400 cpu: 15.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:12:46 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 Mon Mar 16 17:12:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:12:53 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-4.94576304D-02-8.52883652D-02 1.32055920D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000874831 0.000423763 0.003150635 2 6 -0.000453958 -0.001032815 0.003789490 3 6 -0.000471675 -0.000037023 -0.003655941 4 1 -0.000120410 -0.000102435 -0.000847216 5 1 0.001159374 0.001046956 -0.001361994 6 1 -0.003021038 0.000622802 0.000588969 7 1 -0.000742490 0.000714437 -0.003472906 8 1 -0.000015488 -0.001162931 0.000762531 9 1 0.002790853 -0.000472755 0.001046431 ------------------------------------------------------------------- Cartesian Forces: Max 0.003789490 RMS 0.001712243 Leave Link 716 at Mon Mar 16 17:12:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004115037 RMS 0.001721918 Search for a local minimum. Step number 15 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 9 11 13 12 14 15 Trust test= 1.07D+00 RLast= 2.12D-01 DXMaxT set to 3.00D-01 Eigenvalues --- -0.00629 0.00045 0.00575 0.01158 0.03811 Eigenvalues --- 0.04306 0.06274 0.08002 0.09495 0.09933 Eigenvalues --- 0.11192 0.11799 0.12195 0.29025 0.29851 Eigenvalues --- 0.31321 0.33074 0.35607 0.36107 0.36253 Eigenvalues --- 0.363611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.47771671D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.157 Iteration 1 RMS(Cart)= 0.06259091 RMS(Int)= 0.00250060 Iteration 2 RMS(Cart)= 0.00253393 RMS(Int)= 0.00026693 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00026692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83552 -0.00412 0.00000 -0.00412 -0.00412 2.83139 R2 2.83237 -0.00235 0.00000 -0.00345 -0.00345 2.82892 R3 2.09070 0.00077 0.00000 -0.00236 -0.00236 2.08834 R4 2.09977 -0.00202 0.00000 -0.00301 -0.00301 2.09676 R5 2.06673 -0.00054 0.00000 -0.00121 -0.00121 2.06552 R6 2.06184 0.00152 0.00000 0.00187 0.00187 2.06371 R7 2.06868 -0.00128 0.00000 -0.00152 -0.00152 2.06716 R8 2.06866 -0.00135 0.00000 -0.00057 -0.00057 2.06809 A1 1.90722 -0.00381 0.00000 -0.04421 -0.04425 1.86298 A2 1.91661 0.00187 0.00000 0.01448 0.01434 1.93095 A3 1.93847 0.00007 0.00000 0.00490 0.00490 1.94337 A4 1.93797 0.00021 0.00000 0.00398 0.00395 1.94192 A5 1.91755 0.00201 0.00000 0.01565 0.01554 1.93309 A6 1.84566 -0.00018 0.00000 0.00745 0.00727 1.85293 A7 2.11145 -0.00285 0.00000 -0.01516 -0.01536 2.09610 A8 2.13759 -0.00071 0.00000 -0.00167 -0.00186 2.13573 A9 2.03395 0.00353 0.00000 0.01617 0.01598 2.04993 A10 2.08620 -0.00006 0.00000 -0.00226 -0.00308 2.08311 A11 2.13948 -0.00106 0.00000 -0.00246 -0.00328 2.13620 A12 2.05682 0.00106 0.00000 0.00210 0.00128 2.05809 D1 0.97817 0.00019 0.00000 0.07436 0.07444 1.05261 D2 -2.14144 0.00186 0.00000 0.11142 0.11149 -2.02994 D3 3.10784 -0.00080 0.00000 0.06008 0.06002 -3.11532 D4 -0.01176 0.00086 0.00000 0.09714 0.09707 0.08531 D5 -1.14009 0.00016 0.00000 0.08099 0.08099 -1.05910 D6 2.02349 0.00182 0.00000 0.11805 0.11804 2.14153 D7 0.96555 0.00030 0.00000 0.02877 0.02889 0.99444 D8 -2.13517 0.00181 0.00000 0.10573 0.10580 -2.02937 D9 -1.15123 0.00035 0.00000 0.03740 0.03740 -1.11382 D10 2.03125 0.00186 0.00000 0.11436 0.11431 2.14556 D11 3.09643 -0.00078 0.00000 0.01631 0.01626 3.11270 D12 -0.00428 0.00073 0.00000 0.09327 0.09317 0.08889 Item Value Threshold Converged? Maximum Force 0.004115 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.197566 0.001800 NO RMS Displacement 0.063154 0.001200 NO Predicted change in Energy=-1.609887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:12:55 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 -0.071318 -0.107265 0.001798 2 6 0 1.416454 0.034950 0.107809 3 6 0 -0.631098 1.277785 -0.094617 4 1 0 -0.342737 -0.711708 -0.882641 5 1 0 -0.489734 -0.640243 0.880422 6 1 0 1.856315 0.585054 0.943637 7 1 0 2.096320 -0.348561 -0.655941 8 1 0 -0.291517 1.938714 -0.897402 9 1 0 -1.290425 1.698319 0.670967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498308 0.000000 3 C 1.497002 2.403765 0.000000 4 H 1.105102 2.152497 2.159216 0.000000 5 H 1.109558 2.164803 2.156274 1.770623 0.000000 6 H 2.254360 1.093024 2.782997 3.138903 2.647508 7 H 2.278047 1.092068 3.224732 2.476342 3.022113 8 H 2.245680 2.748078 1.093895 2.650958 3.138625 9 H 2.279066 3.226629 1.094385 3.019940 2.480695 6 7 8 9 6 H 0.000000 7 H 1.867589 0.000000 8 H 3.136081 3.315373 0.000000 9 H 3.348982 4.173780 1.874936 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): 31.3023933 10.1109914 8.7727052 Leave Link 202 at Mon Mar 16 17:12:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.4664956274 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 Mon Mar 16 17:12:58 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= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 17:12:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:13:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.8723 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= -117.848274848194 Leave Link 401 at Mon Mar 16 17:13:01 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 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= -117.803836123073 DIIS: error= 3.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803836123073 IErMin= 1 ErrMin= 3.41D-03 ErrMax= 3.41D-03 EMaxC= 1.00D-01 BMatC= 4.12D-03 BMatP= 4.12D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 Gap= 0.204 Goal= None Shift= 0.000 GapD= 0.196 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.00D-03 MaxDP=1.95D-02 OVMax= 3.29D-02 Cycle 2 Pass 0 IDiag 1: E= -117.806626543714 Delta-E= -0.002790420641 Rises=F Damp=F DIIS: error= 6.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.806626543714 IErMin= 2 ErrMin= 6.16D-04 ErrMax= 6.16D-04 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 4.12D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.16D-03 Coeff-Com: -0.121D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.120D+00 0.112D+01 Gap= 0.159 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.74D-04 MaxDP=3.48D-03 DE=-2.79D-03 OVMax= 1.16D-02 Cycle 3 Pass 0 IDiag 1: E= -117.806804469240 Delta-E= -0.000177925526 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.806804469240 IErMin= 3 ErrMin= 2.07D-04 ErrMax= 2.07D-04 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 1.36D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: -0.168D-01 0.160D-01 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.168D-01 0.159D-01 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=8.90D-05 MaxDP=1.08D-03 DE=-1.78D-04 OVMax= 4.47D-03 Cycle 4 Pass 0 IDiag 1: E= -117.806818504086 Delta-E= -0.000014034846 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.806818504086 IErMin= 4 ErrMin= 1.56D-04 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 7.79D-06 BMatP= 1.45D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: 0.129D-01-0.203D+00 0.452D+00 0.738D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.129D-01-0.203D+00 0.451D+00 0.739D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=3.77D-05 MaxDP=5.36D-04 DE=-1.40D-05 OVMax= 1.88D-03 Cycle 5 Pass 0 IDiag 1: E= -117.806822146254 Delta-E= -0.000003642167 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.806822146254 IErMin= 5 ErrMin= 2.66D-05 ErrMax= 2.66D-05 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 7.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-02-0.605D-01 0.717D-01 0.217D+00 0.767D+00 Coeff: 0.499D-02-0.605D-01 0.717D-01 0.217D+00 0.767D+00 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=9.12D-06 MaxDP=2.27D-04 DE=-3.64D-06 OVMax= 6.10D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.806821548538 Delta-E= 0.000000597715 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.806821548538 IErMin= 1 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 8.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=9.12D-06 MaxDP=2.27D-04 DE= 5.98D-07 OVMax= 3.34D-04 Cycle 7 Pass 1 IDiag 1: E= -117.806821570568 Delta-E= -0.000000022030 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.806821570568 IErMin= 1 ErrMin= 1.30D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 9.86D-08 BMatP= 8.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D+00 0.485D+00 Coeff: 0.515D+00 0.485D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=7.22D-05 DE=-2.20D-08 OVMax= 1.47D-04 Cycle 8 Pass 1 IDiag 1: E= -117.806821600450 Delta-E= -0.000000029881 Rises=F Damp=F DIIS: error= 4.48D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.806821600450 IErMin= 3 ErrMin= 4.48D-06 ErrMax= 4.48D-06 EMaxC= 1.00D-01 BMatC= 6.23D-09 BMatP= 8.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-01 0.139D+00 0.899D+00 Coeff: -0.386D-01 0.139D+00 0.899D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=3.13D-05 DE=-2.99D-08 OVMax= 8.73D-05 Cycle 9 Pass 1 IDiag 1: E= -117.806821604460 Delta-E= -0.000000004010 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.806821604460 IErMin= 4 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 6.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00-0.347D-01 0.326D+00 0.817D+00 Coeff: -0.108D+00-0.347D-01 0.326D+00 0.817D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=6.19D-07 MaxDP=9.24D-06 DE=-4.01D-09 OVMax= 4.01D-05 Cycle 10 Pass 1 IDiag 1: E= -117.806821605332 Delta-E= -0.000000000872 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.806821605332 IErMin= 5 ErrMin= 5.72D-07 ErrMax= 5.72D-07 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-01-0.288D-01-0.374D-01 0.252D+00 0.839D+00 Coeff: -0.251D-01-0.288D-01-0.374D-01 0.252D+00 0.839D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=5.44D-06 DE=-8.72D-10 OVMax= 1.49D-05 Cycle 11 Pass 1 IDiag 1: E= -117.806821605435 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.806821605435 IErMin= 6 ErrMin= 3.26D-07 ErrMax= 3.26D-07 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-02-0.770D-02-0.740D-01-0.245D-01 0.367D+00 0.733D+00 Coeff: 0.654D-02-0.770D-02-0.740D-01-0.245D-01 0.367D+00 0.733D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=7.48D-08 MaxDP=1.06D-06 DE=-1.03D-10 OVMax= 4.35D-06 Cycle 12 Pass 1 IDiag 1: E= -117.806821605447 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 4.14D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.806821605447 IErMin= 7 ErrMin= 4.14D-08 ErrMax= 4.14D-08 EMaxC= 1.00D-01 BMatC= 5.99D-13 BMatP= 3.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-02-0.198D-02-0.243D-01-0.141D-01 0.107D+00 0.229D+00 Coeff-Com: 0.702D+00 Coeff: 0.283D-02-0.198D-02-0.243D-01-0.141D-01 0.107D+00 0.229D+00 Coeff: 0.702D+00 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=8.04D-09 MaxDP=1.30D-07 DE=-1.26D-11 OVMax= 2.90D-07 SCF Done: E(UB+HF-LYP) = -117.806821605 A.U. after 12 cycles Convg = 0.8041D-08 -V/T = 2.0088 S**2 = 0.8132 KE= 1.167815765291D+02 PE=-4.110350461770D+02 EE= 1.069801524151D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.8132, after 0.0303 Leave Link 502 at Mon Mar 16 17:13:18 2009, MaxMem= 157286400 cpu: 15.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:13:20 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 Mon Mar 16 17:13:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:13:26 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-3.36663655D-02-6.79072490D-02 5.96265160D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242582 -0.002042482 0.001996987 2 6 -0.001825870 -0.000874860 0.004365138 3 6 0.000539377 -0.000147419 -0.003167977 4 1 0.000440047 -0.000452258 -0.000822504 5 1 0.000495608 0.001637706 -0.001351022 6 1 -0.001592241 0.000089751 0.000343324 7 1 -0.000643900 0.002598791 -0.002931679 8 1 -0.000550530 -0.001053263 0.000038065 9 1 0.003380090 0.000244034 0.001529669 ------------------------------------------------------------------- Cartesian Forces: Max 0.004365138 RMS 0.001734306 Leave Link 716 at Mon Mar 16 17:13:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006935621 RMS 0.002033369 Search for a local minimum. Step number 16 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 14 15 16 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- -0.01358 0.00042 0.00553 0.01155 0.03404 Eigenvalues --- 0.03990 0.05551 0.07968 0.09397 0.09888 Eigenvalues --- 0.11072 0.11589 0.12180 0.28972 0.29848 Eigenvalues --- 0.31300 0.33101 0.35551 0.36106 0.36253 Eigenvalues --- 0.363621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.67944882D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.189 Iteration 1 RMS(Cart)= 0.11788737 RMS(Int)= 0.00644041 Iteration 2 RMS(Cart)= 0.00789264 RMS(Int)= 0.00062023 Iteration 3 RMS(Cart)= 0.00001887 RMS(Int)= 0.00062000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83139 -0.00373 0.00000 0.00402 0.00402 2.83541 R2 2.82892 -0.00204 0.00000 0.00237 0.00237 2.83129 R3 2.08834 0.00080 0.00000 -0.00899 -0.00899 2.07936 R4 2.09676 -0.00204 0.00000 -0.00619 -0.00619 2.09057 R5 2.06552 -0.00033 0.00000 0.00097 0.00097 2.06649 R6 2.06371 0.00074 0.00000 -0.00492 -0.00492 2.05879 R7 2.06716 -0.00084 0.00000 0.00243 0.00243 2.06959 R8 2.06809 -0.00087 0.00000 0.00553 0.00553 2.07362 A1 1.86298 -0.00694 0.00000 -0.15013 -0.15013 1.71285 A2 1.93095 0.00271 0.00000 0.04537 0.04490 1.97585 A3 1.94337 0.00113 0.00000 0.02822 0.02715 1.97052 A4 1.94192 0.00137 0.00000 0.03408 0.03419 1.97612 A5 1.93309 0.00245 0.00000 0.03277 0.03166 1.96475 A6 1.85293 -0.00048 0.00000 0.01427 0.01205 1.86498 A7 2.09610 -0.00143 0.00000 0.03029 0.02938 2.12547 A8 2.13573 -0.00056 0.00000 0.01063 0.00972 2.14544 A9 2.04993 0.00187 0.00000 -0.04507 -0.04599 2.00394 A10 2.08311 -0.00008 0.00000 -0.00305 -0.00312 2.07999 A11 2.13620 -0.00087 0.00000 0.00878 0.00871 2.14491 A12 2.05809 0.00078 0.00000 -0.00795 -0.00802 2.05008 D1 1.05261 0.00010 0.00000 0.04024 0.04078 1.09339 D2 -2.02994 0.00230 0.00000 0.12690 0.12736 -1.90258 D3 -3.11532 -0.00098 0.00000 0.01454 0.01382 -3.10150 D4 0.08531 0.00122 0.00000 0.10120 0.10041 0.18572 D5 -1.05910 0.00086 0.00000 0.07921 0.07950 -0.97960 D6 2.14153 0.00306 0.00000 0.16587 0.16609 2.30762 D7 0.99444 0.00084 0.00000 0.11244 0.11236 1.10680 D8 -2.02937 0.00250 0.00000 0.13563 0.13554 -1.89383 D9 -1.11382 0.00112 0.00000 0.13214 0.13252 -0.98131 D10 2.14556 0.00278 0.00000 0.15533 0.15570 2.30125 D11 3.11270 -0.00071 0.00000 0.07176 0.07147 -3.09902 D12 0.08889 0.00095 0.00000 0.09494 0.09465 0.18354 Item Value Threshold Converged? Maximum Force 0.006936 0.000450 NO RMS Force 0.002033 0.000300 NO Maximum Displacement 0.363402 0.001800 NO RMS Displacement 0.119711 0.001200 NO Predicted change in Energy=-4.387254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:13:28 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 -0.117087 -0.179602 -0.004471 2 6 0 1.357136 0.068926 0.122805 3 6 0 -0.565660 1.247056 -0.095027 4 1 0 -0.381514 -0.774697 -0.891434 5 1 0 -0.542578 -0.703701 0.871963 6 1 0 1.778124 0.613641 0.972440 7 1 0 2.066481 -0.156258 -0.672840 8 1 0 -0.240654 1.855936 -0.945353 9 1 0 -1.101987 1.755743 0.715948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500433 0.000000 3 C 1.498256 2.265521 0.000000 4 H 1.100347 2.182496 2.180748 0.000000 5 H 1.106282 2.183370 2.177397 1.772160 0.000000 6 H 2.274953 1.093537 2.652173 3.172625 2.670420 7 H 2.283688 1.089463 3.038309 2.534351 3.081120 8 H 2.245872 2.624366 1.095179 2.634953 3.153654 9 H 2.287923 3.040470 1.097310 3.083162 2.527082 6 7 8 9 6 H 0.000000 7 H 1.839250 0.000000 8 H 3.049047 3.073444 0.000000 9 H 3.108894 3.952679 1.873995 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): 27.6865760 11.2464549 9.3272961 Leave Link 202 at Mon Mar 16 17:13:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.1070009019 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 Mon Mar 16 17:13:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 17:13:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:13:33 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= 0.7884 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= -117.861881015947 Leave Link 401 at Mon Mar 16 17:13:35 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. 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= -117.799641492685 DIIS: error= 7.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.799641492685 IErMin= 1 ErrMin= 7.56D-03 ErrMax= 7.56D-03 EMaxC= 1.00D-01 BMatC= 1.41D-02 BMatP= 1.41D-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= 0.258 Goal= None Shift= 0.000 Gap= 0.246 Goal= None Shift= 0.000 GapD= 0.246 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.89D-03 MaxDP=3.12D-02 OVMax= 7.82D-02 Cycle 2 Pass 0 IDiag 1: E= -117.810666831711 Delta-E= -0.011025339026 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.810666831711 IErMin= 2 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 5.53D-04 BMatP= 1.41D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: -0.122D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.120D+00 0.112D+01 Gap= 0.167 Goal= None Shift= 0.000 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=6.82D-04 MaxDP=8.19D-03 DE=-1.10D-02 OVMax= 3.64D-02 Cycle 3 Pass 0 IDiag 1: E= -117.811635020859 Delta-E= -0.000968189148 Rises=F Damp=F DIIS: error= 5.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.811635020859 IErMin= 3 ErrMin= 5.37D-04 ErrMax= 5.37D-04 EMaxC= 1.00D-01 BMatC= 9.49D-05 BMatP= 5.53D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.37D-03 Coeff-Com: -0.186D-01 0.335D-01 0.985D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.185D-01 0.333D-01 0.985D+00 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.73D-04 MaxDP=5.41D-03 DE=-9.68D-04 OVMax= 1.70D-02 Cycle 4 Pass 0 IDiag 1: E= -117.811797466218 Delta-E= -0.000162445359 Rises=F Damp=F DIIS: error= 3.90D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.811797466218 IErMin= 4 ErrMin= 3.90D-04 ErrMax= 3.90D-04 EMaxC= 1.00D-01 BMatC= 6.36D-05 BMatP= 9.49D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 Coeff-Com: 0.227D-01-0.308D+00 0.487D+00 0.798D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.226D-01-0.307D+00 0.485D+00 0.799D+00 Gap= 0.162 Goal= None Shift= 0.000 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=1.94D-04 MaxDP=2.70D-03 DE=-1.62D-04 OVMax= 1.26D-02 Cycle 5 Pass 0 IDiag 1: E= -117.811870712960 Delta-E= -0.000073246742 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.811870712960 IErMin= 5 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 6.50D-06 BMatP= 6.36D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.406D-02-0.190D-01-0.121D+00 0.563D-02 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.406D-02-0.189D-01-0.120D+00 0.562D-02 0.113D+01 Gap= 0.162 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=2.75D-03 DE=-7.32D-05 OVMax= 7.82D-03 Cycle 6 Pass 0 IDiag 1: E= -117.811886913251 Delta-E= -0.000016200291 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.811886913251 IErMin= 6 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 4.86D-06 BMatP= 6.50D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.434D-02 0.792D-01-0.211D+00-0.242D+00 0.707D+00 0.672D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.433D-02 0.790D-01-0.211D+00-0.242D+00 0.705D+00 0.672D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=5.40D-05 MaxDP=1.38D-03 DE=-1.62D-05 OVMax= 4.34D-03 Cycle 7 Pass 0 IDiag 1: E= -117.811891134401 Delta-E= -0.000004221150 Rises=F Damp=F DIIS: error= 7.75D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.811891134401 IErMin= 7 ErrMin= 7.75D-05 ErrMax= 7.75D-05 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 4.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-02 0.564D-01-0.102D+00-0.166D+00 0.128D+00 0.455D+00 Coeff-Com: 0.633D+00 Coeff: -0.407D-02 0.564D-01-0.102D+00-0.166D+00 0.128D+00 0.455D+00 Coeff: 0.633D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=6.56D-04 DE=-4.22D-06 OVMax= 1.96D-03 Cycle 8 Pass 0 IDiag 1: E= -117.811892120865 Delta-E= -0.000000986464 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.811892120865 IErMin= 8 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 4.06D-08 BMatP= 1.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-03 0.998D-03 0.719D-02-0.553D-02-0.688D-01-0.428D-02 Coeff-Com: 0.124D+00 0.947D+00 Coeff: -0.320D-03 0.998D-03 0.719D-02-0.553D-02-0.688D-01-0.428D-02 Coeff: 0.124D+00 0.947D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.66D-06 MaxDP=1.63D-04 DE=-9.86D-07 OVMax= 5.16D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -117.811904910110 Delta-E= -0.000012789244 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.811904910110 IErMin= 1 ErrMin= 6.27D-06 ErrMax= 6.27D-06 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 2.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.66D-06 MaxDP=1.63D-04 DE=-1.28D-05 OVMax= 3.46D-05 Cycle 10 Pass 1 IDiag 1: E= -117.811904915302 Delta-E= -0.000000005193 Rises=F Damp=F DIIS: error= 6.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.811904915302 IErMin= 1 ErrMin= 6.27D-06 ErrMax= 6.65D-06 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 2.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D+00 0.632D+00 Coeff: 0.368D+00 0.632D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=8.13D-07 MaxDP=1.68D-05 DE=-5.19D-09 OVMax= 1.86D-05 Cycle 11 Pass 1 IDiag 1: E= -117.811904917527 Delta-E= -0.000000002224 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.811904917527 IErMin= 3 ErrMin= 2.77D-06 ErrMax= 2.77D-06 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-01 0.282D+00 0.746D+00 Coeff: -0.280D-01 0.282D+00 0.746D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=4.92D-06 DE=-2.22D-09 OVMax= 7.28D-06 Cycle 12 Pass 1 IDiag 1: E= -117.811904917987 Delta-E= -0.000000000461 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.811904917987 IErMin= 4 ErrMin= 3.89D-07 ErrMax= 3.89D-07 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.115D+00 0.323D+00 0.578D+00 Coeff: -0.158D-01 0.115D+00 0.323D+00 0.578D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=7.04D-08 MaxDP=1.85D-06 DE=-4.61D-10 OVMax= 4.85D-06 Cycle 13 Pass 1 IDiag 1: E= -117.811904917996 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.811904917996 IErMin= 5 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 3.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-02-0.114D-02 0.990D-02 0.405D+00 0.589D+00 Coeff: -0.308D-02-0.114D-02 0.990D-02 0.405D+00 0.589D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=1.22D-06 DE=-8.50D-12 OVMax= 2.93D-06 Cycle 14 Pass 1 IDiag 1: E= -117.811904918003 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.90D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.811904918003 IErMin= 6 ErrMin= 5.90D-08 ErrMax= 5.90D-08 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 1.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.276D-01-0.739D-01-0.253D-01 0.140D+00 0.984D+00 Coeff: 0.299D-02-0.276D-01-0.739D-01-0.253D-01 0.140D+00 0.984D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=5.72D-07 DE=-7.19D-12 OVMax= 1.71D-06 Cycle 15 Pass 1 IDiag 1: E= -117.811904918005 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.21D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.811904918005 IErMin= 7 ErrMin= 2.21D-08 ErrMax= 2.21D-08 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 1.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.736D-03-0.209D-02-0.796D-02-0.497D-01-0.631D-01 0.441D-01 Coeff-Com: 0.108D+01 Coeff: 0.736D-03-0.209D-02-0.796D-02-0.497D-01-0.631D-01 0.441D-01 Coeff: 0.108D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=3.33D-07 DE=-1.51D-12 OVMax= 9.72D-07 Cycle 16 Pass 1 IDiag 1: E= -117.811904918005 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.811904918005 IErMin= 8 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 3.92D-14 BMatP= 1.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-03 0.726D-02 0.188D-01 0.814D-02-0.319D-01-0.270D+00 Coeff-Com: -0.234D-01 0.129D+01 Coeff: -0.727D-03 0.726D-02 0.188D-01 0.814D-02-0.319D-01-0.270D+00 Coeff: -0.234D-01 0.129D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=2.13D-07 DE=-3.98D-13 OVMax= 7.34D-07 Cycle 17 Pass 1 IDiag 1: E= -117.811904918005 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.70D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.811904918005 IErMin= 9 ErrMin= 3.70D-09 ErrMax= 3.70D-09 EMaxC= 1.00D-01 BMatC= 6.68D-15 BMatP= 3.92D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-03 0.203D-02 0.567D-02 0.959D-02 0.231D-02-0.725D-01 Coeff-Com: -0.192D+00 0.369D+00 0.876D+00 Coeff: -0.293D-03 0.203D-02 0.567D-02 0.959D-02 0.231D-02-0.725D-01 Coeff: -0.192D+00 0.369D+00 0.876D+00 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.160 Goal= None Shift= 0.000 RMSDP=3.27D-09 MaxDP=7.46D-08 DE=-2.84D-13 OVMax= 2.16D-07 SCF Done: E(UB+HF-LYP) = -117.811904918 A.U. after 17 cycles Convg = 0.3268D-08 -V/T = 2.0093 S**2 = 0.5309 KE= 1.167259137646D+02 PE=-4.122398502950D+02 EE= 1.075950307105D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.5309, after 0.0107 Leave Link 502 at Mon Mar 16 17:13:58 2009, MaxMem= 157286400 cpu: 21.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:13:59 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 Mon Mar 16 17:14:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:14:06 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.42816782D-02-3.88178782D-02-2.28378218D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022281 -0.000065503 0.006039438 2 6 -0.007962923 0.004660458 0.006755735 3 6 0.008099674 -0.003956883 -0.007046251 4 1 0.002552646 -0.000562170 -0.002085941 5 1 -0.000070148 0.002577173 -0.000890794 6 1 -0.005126157 -0.003202259 0.003305932 7 1 -0.002146559 0.004404258 -0.007975853 8 1 -0.003085841 -0.002735830 -0.000248125 9 1 0.007761588 -0.001119244 0.002145858 ------------------------------------------------------------------- Cartesian Forces: Max 0.008099674 RMS 0.004451514 Leave Link 716 at Mon Mar 16 17:14:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019971344 RMS 0.006070740 Search for a local minimum. Step number 17 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 Trust test= 1.16D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- -0.04857 0.00041 0.00552 0.01055 0.03373 Eigenvalues --- 0.03844 0.05508 0.07477 0.07827 0.09748 Eigenvalues --- 0.10861 0.11285 0.12131 0.26371 0.29809 Eigenvalues --- 0.31264 0.32227 0.35537 0.36105 0.36253 Eigenvalues --- 0.363271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.14506141D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.279 Iteration 1 RMS(Cart)= 0.19419956 RMS(Int)= 0.02171043 Iteration 2 RMS(Cart)= 0.06111489 RMS(Int)= 0.00339462 Iteration 3 RMS(Cart)= 0.00102621 RMS(Int)= 0.00329056 Iteration 4 RMS(Cart)= 0.00000569 RMS(Int)= 0.00329056 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00329056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83541 -0.01382 0.00000 -0.05810 -0.05810 2.77731 R2 2.83129 -0.01095 0.00000 -0.05941 -0.05941 2.77188 R3 2.07936 0.00137 0.00000 -0.00450 -0.00450 2.07486 R4 2.09057 -0.00190 0.00000 -0.00573 -0.00573 2.08484 R5 2.06649 -0.00100 0.00000 -0.00711 -0.00711 2.05938 R6 2.05879 0.00351 0.00000 0.01084 0.01084 2.06963 R7 2.06959 -0.00224 0.00000 -0.00924 -0.00924 2.06034 R8 2.07362 -0.00273 0.00000 -0.00373 -0.00373 2.06989 A1 1.71285 -0.01997 0.00000 -0.33043 -0.32687 1.38598 A2 1.97585 0.00655 0.00000 0.10037 0.09368 2.06954 A3 1.97052 0.00354 0.00000 0.05546 0.05890 2.02942 A4 1.97612 0.00350 0.00000 0.04588 0.04636 2.02247 A5 1.96475 0.00757 0.00000 0.11736 0.11257 2.07731 A6 1.86498 -0.00142 0.00000 0.00360 -0.00735 1.85763 A7 2.12547 -0.00461 0.00000 -0.03860 -0.03867 2.08680 A8 2.14544 -0.00276 0.00000 -0.02095 -0.02102 2.12442 A9 2.00394 0.00703 0.00000 0.05746 0.05739 2.06133 A10 2.07999 0.00067 0.00000 0.00504 0.00485 2.08484 A11 2.14491 -0.00301 0.00000 -0.01998 -0.02017 2.12474 A12 2.05008 0.00205 0.00000 0.01075 0.01056 2.06064 D1 1.09339 0.00324 0.00000 0.14358 0.14613 1.23951 D2 -1.90258 0.00569 0.00000 0.15715 0.15970 -1.74289 D3 -3.10150 -0.00150 0.00000 0.04798 0.04429 -3.05721 D4 0.18572 0.00095 0.00000 0.06156 0.05786 0.24358 D5 -0.97960 0.00429 0.00000 0.17129 0.17244 -0.80716 D6 2.30762 0.00674 0.00000 0.18487 0.18601 2.49363 D7 1.10680 0.00250 0.00000 0.10103 0.10562 1.21242 D8 -1.89383 0.00482 0.00000 0.13584 0.14041 -1.75342 D9 -0.98131 0.00494 0.00000 0.15563 0.15600 -0.82531 D10 2.30125 0.00726 0.00000 0.19043 0.19079 2.49204 D11 -3.09902 -0.00152 0.00000 0.02791 0.02297 -3.07605 D12 0.18354 0.00080 0.00000 0.06272 0.05776 0.24130 Item Value Threshold Converged? Maximum Force 0.019971 0.000450 NO RMS Force 0.006071 0.000300 NO Maximum Displacement 0.711778 0.001800 NO RMS Displacement 0.249882 0.001200 NO Predicted change in Energy=-2.576550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:14:08 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 -0.178832 -0.283526 0.000918 2 6 0 1.206171 0.193644 0.119490 3 6 0 -0.383496 1.165518 -0.098766 4 1 0 -0.458562 -0.869074 -0.884755 5 1 0 -0.585979 -0.822827 0.873008 6 1 0 1.522017 0.707491 1.027134 7 1 0 1.894591 0.180668 -0.732198 8 1 0 -0.038319 1.695861 -0.986637 9 1 0 -0.725330 1.759289 0.755839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469688 0.000000 3 C 1.466816 1.875956 0.000000 4 H 1.097967 2.215674 2.182425 0.000000 5 H 1.103248 2.193810 2.222354 1.762981 0.000000 6 H 2.219937 1.089777 2.260180 3.172313 2.609458 7 H 2.247670 1.095200 2.561414 2.581194 3.120403 8 H 2.216525 2.242527 1.090288 2.601131 3.178365 9 H 2.245364 2.566492 1.095338 3.109824 2.588527 6 7 8 9 6 H 0.000000 7 H 1.873927 0.000000 8 H 2.732544 2.469148 0.000000 9 H 2.496087 3.401513 1.874095 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): 22.8858283 15.6586400 11.3124780 Leave Link 202 at Mon Mar 16 17:14:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 73.3775593233 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 Mon Mar 16 17:14:10 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 Mon Mar 16 17:14:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:14:13 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= 0.4539 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= -117.905754078423 Leave Link 401 at Mon Mar 16 17:14:14 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= -117.782928202381 DIIS: error= 1.40D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.782928202381 IErMin= 1 ErrMin= 1.40D-02 ErrMax= 1.40D-02 EMaxC= 1.00D-01 BMatC= 6.65D-02 BMatP= 6.65D-02 IDIUse=3 WtCom= 8.60D-01 WtEn= 1.40D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=8.50D-03 MaxDP=1.67D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.707740768323 Delta-E= 0.075187434058 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 4.59D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.782928202381 IErMin= 1 ErrMin= 1.40D-02 ErrMax= 4.59D-02 EMaxC= 1.00D+00 BMatC= 4.69D-01 BMatP= 6.65D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D+00 0.149D+00 Coeff: 0.851D+00 0.149D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=4.54D-03 MaxDP=5.38D-02 DE= 7.52D-02 OVMax= 2.12D-01 Cycle 3 Pass 0 IDiag 1: E= -117.837304905145 Delta-E= -0.129564136822 Rises=F Damp=F DIIS: error= 7.93D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.837304905145 IErMin= 3 ErrMin= 7.93D-03 ErrMax= 7.93D-03 EMaxC= 1.00D+00 BMatC= 1.44D-02 BMatP= 6.65D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-01 0.145D+00 0.923D+00 Coeff: -0.687D-01 0.145D+00 0.923D+00 Gap= 0.239 Goal= None Shift= 0.000 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=1.81D-03 MaxDP=3.22D-02 DE=-1.30D-01 OVMax= 9.06D-02 Cycle 4 Pass 0 IDiag 1: E= -117.845669717071 Delta-E= -0.008364811926 Rises=F Damp=F DIIS: error= 1.65D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.845669717071 IErMin= 4 ErrMin= 1.65D-03 ErrMax= 1.65D-03 EMaxC= 1.00D+00 BMatC= 7.88D-04 BMatP= 1.44D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-01 0.358D-01 0.224D+00 0.776D+00 Coeff: -0.363D-01 0.358D-01 0.224D+00 0.776D+00 Gap= 0.241 Goal= None Shift= 0.000 Gap= 0.241 Goal= None Shift= 0.000 RMSDP=5.09D-04 MaxDP=1.07D-02 DE=-8.36D-03 OVMax= 2.77D-02 Cycle 5 Pass 0 IDiag 1: E= -117.846578450432 Delta-E= -0.000908733361 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.846578450432 IErMin= 5 ErrMin= 1.20D-03 ErrMax= 1.20D-03 EMaxC= 1.00D+00 BMatC= 3.85D-04 BMatP= 7.88D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.874D-02-0.276D-01-0.204D+00 0.280D+00 0.943D+00 Coeff: 0.874D-02-0.276D-01-0.204D+00 0.280D+00 0.943D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=5.41D-04 MaxDP=1.31D-02 DE=-9.09D-04 OVMax= 3.13D-02 Cycle 6 Pass 0 IDiag 1: E= -117.847264210774 Delta-E= -0.000685760342 Rises=F Damp=F DIIS: error= 7.34D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.847264210774 IErMin= 6 ErrMin= 7.34D-04 ErrMax= 7.34D-04 EMaxC= 1.00D+00 BMatC= 1.03D-04 BMatP= 3.85D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-02-0.705D-02-0.570D-01-0.382D+00-0.122D+00 0.156D+01 Coeff: 0.385D-02-0.705D-02-0.570D-01-0.382D+00-0.122D+00 0.156D+01 Gap= 0.239 Goal= None Shift= 0.000 Gap= 0.239 Goal= None Shift= 0.000 RMSDP=6.29D-04 MaxDP=1.47D-02 DE=-6.86D-04 OVMax= 3.78D-02 Cycle 7 Pass 0 IDiag 1: E= -117.847625643129 Delta-E= -0.000361432355 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.847625643129 IErMin= 7 ErrMin= 3.78D-04 ErrMax= 3.78D-04 EMaxC= 1.00D+00 BMatC= 2.40D-05 BMatP= 1.03D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03 0.172D-02 0.188D-01-0.210D+00-0.225D+00 0.647D+00 Coeff-Com: 0.767D+00 Coeff: 0.191D-03 0.172D-02 0.188D-01-0.210D+00-0.225D+00 0.647D+00 Coeff: 0.767D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=4.61D-03 DE=-3.61D-04 OVMax= 1.10D-02 Cycle 8 Pass 0 IDiag 1: E= -117.847645574507 Delta-E= -0.000019931379 Rises=F Damp=F DIIS: error= 3.09D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.847645574507 IErMin= 8 ErrMin= 3.09D-04 ErrMax= 3.09D-04 EMaxC= 1.00D+00 BMatC= 2.11D-05 BMatP= 2.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-03 0.286D-02 0.292D-01-0.726D-01-0.146D+00 0.131D+00 Coeff-Com: 0.594D+00 0.462D+00 Coeff: -0.680D-03 0.286D-02 0.292D-01-0.726D-01-0.146D+00 0.131D+00 Coeff: 0.594D+00 0.462D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=4.87D-05 MaxDP=1.53D-03 DE=-1.99D-05 OVMax= 3.72D-03 Cycle 9 Pass 0 IDiag 1: E= -117.847652672940 Delta-E= -0.000007098433 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.847652672940 IErMin= 9 ErrMin= 3.13D-05 ErrMax= 3.13D-05 EMaxC= 1.00D+00 BMatC= 1.79D-07 BMatP= 2.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-03 0.144D-03 0.199D-02 0.158D-01 0.106D-01-0.616D-01 Coeff-Com: -0.275D-01 0.577D-01 0.100D+01 Coeff: -0.269D-03 0.144D-03 0.199D-02 0.158D-01 0.106D-01-0.616D-01 Coeff: -0.275D-01 0.577D-01 0.100D+01 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=1.92D-04 DE=-7.10D-06 OVMax= 3.67D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 10 Pass 1 IDiag 1: E= -117.847668089732 Delta-E= -0.000015416792 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.847668089732 IErMin= 1 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D+00 BMatC= 2.77D-08 BMatP= 2.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=1.92D-04 DE=-1.54D-05 OVMax= 3.58D-05 Cycle 11 Pass 1 IDiag 1: E= -117.847668099042 Delta-E= -0.000000009309 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.847668099042 IErMin= 2 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D+00 BMatC= 1.89D-09 BMatP= 2.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.944D-01 0.906D+00 Coeff: 0.944D-01 0.906D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=7.31D-07 MaxDP=9.68D-06 DE=-9.31D-09 OVMax= 1.95D-05 Cycle 12 Pass 1 IDiag 1: E= -117.847668099634 Delta-E= -0.000000000592 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.847668099634 IErMin= 3 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D+00 BMatC= 5.90D-10 BMatP= 1.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-01 0.323D+00 0.706D+00 Coeff: -0.285D-01 0.323D+00 0.706D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=6.12D-06 DE=-5.92D-10 OVMax= 1.27D-05 Cycle 13 Pass 1 IDiag 1: E= -117.847668099806 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 8.30D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.847668099806 IErMin= 4 ErrMin= 8.30D-07 ErrMax= 8.30D-07 EMaxC= 1.00D+00 BMatC= 1.68D-10 BMatP= 5.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-01 0.132D+00 0.409D+00 0.481D+00 Coeff: -0.223D-01 0.132D+00 0.409D+00 0.481D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=3.41D-06 DE=-1.73D-10 OVMax= 8.01D-06 Cycle 14 Pass 1 IDiag 1: E= -117.847668099861 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.847668099861 IErMin= 5 ErrMin= 4.45D-07 ErrMax= 4.45D-07 EMaxC= 1.00D+00 BMatC= 3.44D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-02-0.371D-01-0.107D-01 0.279D+00 0.772D+00 Coeff: -0.318D-02-0.371D-01-0.107D-01 0.279D+00 0.772D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=9.14D-08 MaxDP=2.50D-06 DE=-5.47D-11 OVMax= 6.62D-06 Cycle 15 Pass 1 IDiag 1: E= -117.847668099886 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.847668099886 IErMin= 6 ErrMin= 2.27D-07 ErrMax= 2.27D-07 EMaxC= 1.00D+00 BMatC= 1.19D-11 BMatP= 3.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-02-0.612D-01-0.128D+00 0.279D-01 0.463D+00 0.692D+00 Coeff: 0.533D-02-0.612D-01-0.128D+00 0.279D-01 0.463D+00 0.692D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=6.29D-08 MaxDP=1.48D-06 DE=-2.51D-11 OVMax= 4.06D-06 Cycle 16 Pass 1 IDiag 1: E= -117.847668099898 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.847668099898 IErMin= 7 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D+00 BMatC= 1.97D-12 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.344D-01 0.517D-01-0.762D-01-0.385D+00-0.232D+00 Coeff-Com: 0.161D+01 Coeff: -0.108D-02 0.344D-01 0.517D-01-0.762D-01-0.385D+00-0.232D+00 Coeff: 0.161D+01 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=7.01D-08 MaxDP=1.66D-06 DE=-1.19D-11 OVMax= 4.17D-06 Cycle 17 Pass 1 IDiag 1: E= -117.847668099905 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.847668099905 IErMin= 8 ErrMin= 4.74D-08 ErrMax= 4.74D-08 EMaxC= 1.00D+00 BMatC= 5.66D-13 BMatP= 1.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-02 0.307D-01 0.601D-01-0.312D-01-0.255D+00-0.302D+00 Coeff-Com: 0.472D+00 0.103D+01 Coeff: -0.226D-02 0.307D-01 0.601D-01-0.312D-01-0.255D+00-0.302D+00 Coeff: 0.472D+00 0.103D+01 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=3.58D-08 MaxDP=8.45D-07 DE=-6.59D-12 OVMax= 2.09D-06 Cycle 18 Pass 1 IDiag 1: E= -117.847668099906 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.847668099906 IErMin= 9 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D+00 BMatC= 1.49D-13 BMatP= 5.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.784D-03 0.723D-02 0.174D-01 0.115D-02-0.316D-01-0.884D-01 Coeff-Com: -0.157D+00 0.496D+00 0.756D+00 Coeff: -0.784D-03 0.723D-02 0.174D-01 0.115D-02-0.316D-01-0.884D-01 Coeff: -0.157D+00 0.496D+00 0.756D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=2.57D-07 DE=-1.14D-12 OVMax= 6.46D-07 Cycle 19 Pass 1 IDiag 1: E= -117.847668099907 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.35D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -117.847668099907 IErMin=10 ErrMin= 3.35D-09 ErrMax= 3.35D-09 EMaxC= 1.00D+00 BMatC= 4.99D-15 BMatP= 1.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-04-0.874D-03-0.999D-03 0.280D-02 0.142D-01 0.918D-02 Coeff-Com: -0.812D-01 0.266D-01 0.175D+00 0.855D+00 Coeff: -0.177D-04-0.874D-03-0.999D-03 0.280D-02 0.142D-01 0.918D-02 Coeff: -0.812D-01 0.266D-01 0.175D+00 0.855D+00 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.38D-09 MaxDP=3.09D-08 DE=-5.68D-13 OVMax= 7.67D-08 SCF Done: E(UB+HF-LYP) = -117.847668100 A.U. after 19 cycles Convg = 0.1382D-08 -V/T = 2.0093 S**2 = 0.0000 KE= 1.167576982156D+02 PE=-4.187708723435D+02 EE= 1.107879467047D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 17:14:38 2009, MaxMem= 157286400 cpu: 23.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:14:40 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 Mon Mar 16 17:14:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:14:46 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.82751490D-02 2.39117468D-02 1.75775971D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017733028 -0.031144556 0.000847166 2 6 -0.022686986 0.035313472 0.007192246 3 6 0.042422792 -0.001634459 -0.005273625 4 1 0.007229588 -0.000656246 -0.002908294 5 1 -0.002218742 0.008244106 0.000572378 6 1 0.007367071 -0.015095676 0.005670898 7 1 -0.004679267 0.006291054 -0.000342876 8 1 -0.017757744 -0.000157480 -0.006311958 9 1 0.008056317 -0.001160215 0.000554066 ------------------------------------------------------------------- Cartesian Forces: Max 0.042422792 RMS 0.014733234 Leave Link 716 at Mon Mar 16 17:14:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046476267 RMS 0.011953895 Search for a local minimum. Step number 18 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 Trust test= 1.39D+00 RLast= 5.99D-01 DXMaxT set to 8.49D-01 Eigenvalues --- -0.09075 0.00038 0.00513 0.00881 0.02825 Eigenvalues --- 0.03604 0.05256 0.07052 0.07426 0.09682 Eigenvalues --- 0.10283 0.11217 0.11946 0.26124 0.29784 Eigenvalues --- 0.31201 0.32109 0.35460 0.36096 0.36248 Eigenvalues --- 0.363221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24630422D-01. Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.18025863 RMS(Int)= 0.05837801 Iteration 2 RMS(Cart)= 0.14151072 RMS(Int)= 0.01367403 Iteration 3 RMS(Cart)= 0.02405398 RMS(Int)= 0.01086553 Iteration 4 RMS(Cart)= 0.00036041 RMS(Int)= 0.01086400 Iteration 5 RMS(Cart)= 0.00000979 RMS(Int)= 0.01086400 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.01086400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77731 -0.00923 0.00000 -0.02152 -0.02152 2.75578 R2 2.77188 -0.00673 0.00000 -0.02643 -0.02643 2.74545 R3 2.07486 0.00085 0.00000 -0.01800 -0.01800 2.05685 R4 2.08484 -0.00276 0.00000 -0.01737 -0.01737 2.06747 R5 2.05938 -0.00026 0.00000 -0.00103 -0.00103 2.05835 R6 2.06963 -0.00275 0.00000 -0.02622 -0.02622 2.04341 R7 2.06034 -0.00056 0.00000 0.00088 0.00088 2.06122 R8 2.06989 -0.00271 0.00000 0.00177 0.00177 2.07166 A1 1.38598 -0.04648 0.00000 -0.54860 -0.52657 0.85941 A2 2.06954 0.01537 0.00000 0.17650 0.15506 2.22460 A3 2.02942 0.00739 0.00000 0.07644 0.08392 2.11335 A4 2.02247 0.00825 0.00000 0.09549 0.10861 2.13109 A5 2.07731 0.01456 0.00000 0.15025 0.12596 2.20328 A6 1.85763 -0.00383 0.00000 -0.01701 -0.04843 1.80920 A7 2.08680 0.00521 0.00000 0.10657 0.10360 2.19040 A8 2.12442 -0.00333 0.00000 0.00008 -0.00289 2.12153 A9 2.06133 -0.00103 0.00000 -0.08731 -0.09028 1.97105 A10 2.08484 0.00584 0.00000 0.05786 0.05392 2.13875 A11 2.12474 -0.00347 0.00000 -0.00508 -0.00902 2.11572 A12 2.06064 -0.00134 0.00000 -0.02804 -0.03198 2.02865 D1 1.23951 0.01352 0.00000 0.19141 0.20191 1.44143 D2 -1.74289 0.00726 0.00000 0.05540 0.06587 -1.67701 D3 -3.05721 -0.00037 0.00000 0.02521 0.01158 -3.04563 D4 0.24358 -0.00662 0.00000 -0.11079 -0.12446 0.11912 D5 -0.80716 0.01828 0.00000 0.27219 0.27537 -0.53179 D6 2.49363 0.01202 0.00000 0.13619 0.13933 2.63296 D7 1.21242 0.01506 0.00000 0.24190 0.24680 1.45922 D8 -1.75342 0.00833 0.00000 0.07843 0.08329 -1.67012 D9 -0.82531 0.01855 0.00000 0.28861 0.29440 -0.53091 D10 2.49204 0.01182 0.00000 0.12514 0.13089 2.62293 D11 -3.07605 -0.00019 0.00000 0.04856 0.03792 -3.03813 D12 0.24130 -0.00692 0.00000 -0.11492 -0.12558 0.11572 Item Value Threshold Converged? Maximum Force 0.046476 0.000450 NO RMS Force 0.011954 0.000300 NO Maximum Displacement 0.928209 0.001800 NO RMS Displacement 0.334630 0.001200 NO Predicted change in Energy=-8.704407D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:14:48 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 -0.260852 -0.411520 -0.011688 2 6 0 0.943757 0.400554 0.115143 3 6 0 -0.074893 1.027476 -0.085334 4 1 0 -0.575704 -0.998868 -0.872266 5 1 0 -0.658384 -0.969460 0.841326 6 1 0 1.271355 0.909006 1.021002 7 1 0 1.602582 0.570701 -0.725251 8 1 0 0.238543 1.532533 -0.999893 9 1 0 -0.234143 1.666622 0.790993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458298 0.000000 3 C 1.452830 1.212793 0.000000 4 H 1.088441 2.289567 2.230727 0.000000 5 H 1.094057 2.229604 2.277480 1.715838 0.000000 6 H 2.271101 1.089231 1.746539 3.261300 2.699039 7 H 2.224032 1.081325 1.852581 2.688883 3.152495 8 H 2.237250 1.738393 1.090753 2.662194 3.233347 9 H 2.227933 1.856650 1.096274 3.160368 2.670476 6 7 8 9 6 H 0.000000 7 H 1.809298 0.000000 8 H 2.353615 1.691494 0.000000 9 H 1.701003 2.621754 1.857063 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): 30.5140043 18.3392135 14.6428127 Leave Link 202 at Mon Mar 16 17:14:50 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 81.1153917585 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 Mon Mar 16 17:14:51 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= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 17:14:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:14:53 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 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= -117.855545647795 Leave Link 401 at Mon Mar 16 17:14:55 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. 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= -117.570223773321 DIIS: error= 3.24D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.570223773321 IErMin= 1 ErrMin= 3.24D-02 ErrMax= 3.24D-02 EMaxC= 1.00D-01 BMatC= 3.49D-01 BMatP= 3.49D-01 IDIUse=3 WtCom= 6.76D-01 WtEn= 3.24D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=8.93D-03 MaxDP=1.06D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.481482766315 Delta-E= 0.088741007007 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 5.06D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.570223773321 IErMin= 1 ErrMin= 3.24D-02 ErrMax= 5.06D-02 EMaxC= 1.00D+00 BMatC= 9.18D-01 BMatP= 3.49D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D+00 0.317D+00 Coeff: 0.683D+00 0.317D+00 Gap= 0.330 Goal= None Shift= 0.000 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=7.62D-03 MaxDP=6.95D-02 DE= 8.87D-02 OVMax= 1.43D-01 Cycle 3 Pass 0 IDiag 1: E= -117.709814559155 Delta-E= -0.228331792840 Rises=F Damp=F DIIS: error= 1.77D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.709814559155 IErMin= 3 ErrMin= 1.77D-02 ErrMax= 1.77D-02 EMaxC= 1.00D+00 BMatC= 7.71D-02 BMatP= 3.49D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-01 0.213D+00 0.756D+00 Coeff: 0.318D-01 0.213D+00 0.756D+00 Gap= 0.340 Goal= None Shift= 0.000 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=2.00D-03 MaxDP=3.12D-02 DE=-2.28D-01 OVMax= 4.11D-02 Cycle 4 Pass 0 IDiag 1: E= -117.729769429963 Delta-E= -0.019954870809 Rises=F Damp=F DIIS: error= 3.92D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.729769429963 IErMin= 4 ErrMin= 3.92D-03 ErrMax= 3.92D-03 EMaxC= 1.00D+00 BMatC= 4.15D-03 BMatP= 7.71D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.798D-01 0.315D+00 0.615D+00 Coeff: -0.101D-01 0.798D-01 0.315D+00 0.615D+00 Gap= 0.333 Goal= None Shift= 0.000 Gap= 0.333 Goal= None Shift= 0.000 RMSDP=4.38D-04 MaxDP=1.00D-02 DE=-2.00D-02 OVMax= 1.17D-02 Cycle 5 Pass 0 IDiag 1: E= -117.730643092098 Delta-E= -0.000873662134 Rises=F Damp=F DIIS: error= 1.19D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.730643092098 IErMin= 5 ErrMin= 1.19D-03 ErrMax= 1.19D-03 EMaxC= 1.00D+00 BMatC= 4.89D-04 BMatP= 4.15D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-02 0.119D-01 0.613D-01 0.286D+00 0.644D+00 Coeff: -0.360D-02 0.119D-01 0.613D-01 0.286D+00 0.644D+00 Gap= 0.331 Goal= None Shift= 0.000 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=2.96D-03 DE=-8.74D-04 OVMax= 4.52D-03 Cycle 6 Pass 0 IDiag 1: E= -117.730769006187 Delta-E= -0.000125914090 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.730769006187 IErMin= 6 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D+00 BMatC= 6.48D-06 BMatP= 4.89D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-03-0.611D-04 0.291D-02 0.528D-01 0.188D+00 0.757D+00 Coeff: -0.789D-03-0.611D-04 0.291D-02 0.528D-01 0.188D+00 0.757D+00 Gap= 0.331 Goal= None Shift= 0.000 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=2.89D-04 DE=-1.26D-04 OVMax= 4.46D-04 Cycle 7 Pass 0 IDiag 1: E= -117.730770818718 Delta-E= -0.000001812530 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.730770818718 IErMin= 7 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D+00 BMatC= 5.15D-08 BMatP= 6.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-04-0.266D-03-0.726D-03 0.600D-02 0.292D-01 0.156D+00 Coeff-Com: 0.810D+00 Coeff: -0.381D-04-0.266D-03-0.726D-03 0.600D-02 0.292D-01 0.156D+00 Coeff: 0.810D+00 Gap= 0.331 Goal= None Shift= 0.000 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.27D-05 DE=-1.81D-06 OVMax= 3.90D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -117.730776436246 Delta-E= -0.000005617529 Rises=F Damp=F DIIS: error= 7.15D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.730776436246 IErMin= 1 ErrMin= 7.15D-06 ErrMax= 7.15D-06 EMaxC= 1.00D+00 BMatC= 2.37D-08 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.331 Goal= None Shift= 0.000 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.27D-05 DE=-5.62D-06 OVMax= 3.32D-05 Cycle 9 Pass 1 IDiag 1: E= -117.730776444031 Delta-E= -0.000000007785 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.730776444031 IErMin= 2 ErrMin= 2.26D-06 ErrMax= 2.26D-06 EMaxC= 1.00D+00 BMatC= 1.64D-09 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-01 0.930D+00 Coeff: 0.699D-01 0.930D+00 Gap= 0.331 Goal= None Shift= 0.000 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=5.26D-07 MaxDP=7.11D-06 DE=-7.79D-09 OVMax= 1.12D-05 Cycle 10 Pass 1 IDiag 1: E= -117.730776444029 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.730776444031 IErMin= 2 ErrMin= 2.26D-06 ErrMax= 2.78D-06 EMaxC= 1.00D+00 BMatC= 1.73D-09 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-01 0.514D+00 0.509D+00 Coeff: -0.224D-01 0.514D+00 0.509D+00 Gap= 0.331 Goal= None Shift= 0.000 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=4.18D-06 DE= 2.13D-12 OVMax= 6.30D-06 Cycle 11 Pass 1 IDiag 1: E= -117.730776444472 Delta-E= -0.000000000443 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.730776444472 IErMin= 4 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D+00 BMatC= 1.28D-11 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.158D+00 0.180D+00 0.672D+00 Coeff: -0.104D-01 0.158D+00 0.180D+00 0.672D+00 Gap= 0.331 Goal= None Shift= 0.000 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=4.79D-07 DE=-4.43D-10 OVMax= 5.96D-07 Cycle 12 Pass 1 IDiag 1: E= -117.730776444475 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.730776444475 IErMin= 5 ErrMin= 3.12D-08 ErrMax= 3.12D-08 EMaxC= 1.00D+00 BMatC= 4.54D-13 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.249D-01 0.325D-01 0.197D+00 0.747D+00 Coeff: -0.201D-02 0.249D-01 0.325D-01 0.197D+00 0.747D+00 Gap= 0.331 Goal= None Shift= 0.000 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=5.81D-09 MaxDP=1.12D-07 DE=-3.01D-12 OVMax= 1.50D-07 SCF Done: E(UB+HF-LYP) = -117.730776444 A.U. after 12 cycles Convg = 0.5815D-08 -V/T = 1.9988 S**2 = 0.0000 KE= 1.178771666908D+02 PE=-4.347266197238D+02 EE= 1.180032848300D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 17:15:09 2009, MaxMem= 157286400 cpu: 13.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:15:10 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 Mon Mar 16 17:15:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:15:17 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 8.37684497D-02 1.39735971D-01-3.04431027D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025497156 -0.043074690 0.006160480 2 6 0.335582159 -0.163235252 0.069498405 3 6 -0.297431238 0.229201696 -0.065601585 4 1 0.014647867 0.005570567 -0.012677498 5 1 -0.000385774 0.016024962 0.009497179 6 1 0.040069682 -0.045203164 0.019252996 7 1 0.029698235 -0.028683680 0.003507332 8 1 -0.058753658 0.019550717 -0.015972379 9 1 -0.037930117 0.009848846 -0.013664930 ------------------------------------------------------------------- Cartesian Forces: Max 0.335582159 RMS 0.106151327 Leave Link 716 at Mon Mar 16 17:15:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.711574541 RMS 0.179473917 Search for a local minimum. Step number 19 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 19 18 Trust test=-1.34D+00 RLast= 8.42D-01 DXMaxT set to 4.24D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.57210. Iteration 1 RMS(Cart)= 0.15045733 RMS(Int)= 0.01711220 Iteration 2 RMS(Cart)= 0.04330984 RMS(Int)= 0.00269133 Iteration 3 RMS(Cart)= 0.00057873 RMS(Int)= 0.00264152 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00264152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75578 0.21081 0.01231 0.00000 0.01231 2.76810 R2 2.74545 0.21052 0.01512 0.00000 0.01512 2.76057 R3 2.05685 0.00278 0.01030 0.00000 0.01030 2.06715 R4 2.06747 -0.00063 0.00994 0.00000 0.00994 2.07740 R5 2.05835 0.00696 0.00059 0.00000 0.00059 2.05894 R6 2.04341 0.01086 0.01500 0.00000 0.01500 2.05841 R7 2.06122 0.00556 -0.00050 0.00000 -0.00050 2.06072 R8 2.07166 0.00034 -0.00101 0.00000 -0.00101 2.07065 A1 0.85941 0.71157 0.30125 0.00000 0.29659 1.15600 A2 2.22460 -0.14303 -0.08871 0.00000 -0.08468 2.13991 A3 2.11335 -0.21559 -0.04801 0.00000 -0.04966 2.06368 A4 2.13109 -0.22770 -0.06214 0.00000 -0.06529 2.06579 A5 2.20328 -0.13478 -0.07206 0.00000 -0.06715 2.13613 A6 1.80920 0.16333 0.02771 0.00000 0.03593 1.84514 A7 2.19040 0.00719 -0.05927 0.00000 -0.05858 2.13183 A8 2.12153 0.00072 0.00165 0.00000 0.00235 2.12388 A9 1.97105 -0.00689 0.05165 0.00000 0.05234 2.02339 A10 2.13875 0.01159 -0.03084 0.00000 -0.02990 2.10885 A11 2.11572 0.00106 0.00516 0.00000 0.00610 2.12182 A12 2.02865 -0.01206 0.01830 0.00000 0.01924 2.04790 D1 1.44143 0.02793 -0.11551 0.00000 -0.11856 1.32287 D2 -1.67701 -0.03025 -0.03769 0.00000 -0.04069 -1.71770 D3 -3.04563 0.21894 -0.00663 0.00000 -0.00286 -3.04848 D4 0.11912 0.16076 0.07120 0.00000 0.07501 0.19413 D5 -0.53179 -0.14176 -0.15754 0.00000 -0.15832 -0.69010 D6 2.63296 -0.19994 -0.07971 0.00000 -0.08045 2.55251 D7 1.45922 0.03133 -0.14119 0.00000 -0.14300 1.31622 D8 -1.67012 -0.02927 -0.04765 0.00000 -0.04941 -1.71953 D9 -0.53091 -0.14149 -0.16842 0.00000 -0.16974 -0.70065 D10 2.62293 -0.20209 -0.07488 0.00000 -0.07615 2.54678 D11 -3.03813 0.21919 -0.02170 0.00000 -0.01865 -3.05677 D12 0.11572 0.15860 0.07184 0.00000 0.07495 0.19066 Item Value Threshold Converged? Maximum Force 0.711575 0.000450 NO RMS Force 0.179474 0.000300 NO Maximum Displacement 0.523681 0.001800 NO RMS Displacement 0.192113 0.001200 NO Predicted change in Energy=-1.310718D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:15:19 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 -0.219204 -0.346229 -0.004609 2 6 0 1.098207 0.282917 0.114912 3 6 0 -0.253125 1.111714 -0.089925 4 1 0 -0.518421 -0.925258 -0.883126 5 1 0 -0.614262 -0.894757 0.862306 6 1 0 1.420085 0.785432 1.026492 7 1 0 1.776717 0.355664 -0.734103 8 1 0 0.073528 1.626346 -0.994145 9 1 0 -0.511263 1.731216 0.776230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464814 0.000000 3 C 1.460832 1.598425 0.000000 4 H 1.093891 2.251500 2.202000 0.000000 5 H 1.099315 2.208633 2.250131 1.748327 0.000000 6 H 2.243010 1.089544 2.037763 3.214173 2.643588 7 H 2.237971 1.089263 2.259830 2.632609 3.135100 8 H 2.226191 2.021083 1.090487 2.621719 3.205530 9 H 2.238478 2.263914 1.095738 3.132150 2.629401 6 7 8 9 6 H 0.000000 7 H 1.847046 0.000000 8 H 2.569694 2.140818 0.000000 9 H 2.165004 3.067262 1.867407 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): 20.5150464 20.2463013 12.6710376 Leave Link 202 at Mon Mar 16 17:15:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.9238487045 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 Mon Mar 16 17:15:22 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= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 17:15:23 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:15:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.0000 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= -117.928111167075 Leave Link 401 at Mon Mar 16 17:15:25 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= -117.799256190929 DIIS: error= 2.13D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.799256190929 IErMin= 1 ErrMin= 2.13D-02 ErrMax= 2.13D-02 EMaxC= 1.00D-01 BMatC= 1.25D-01 BMatP= 1.25D-01 IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=6.45D-03 MaxDP=7.46D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.700660167570 Delta-E= 0.098596023359 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.89D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.799256190929 IErMin= 1 ErrMin= 2.13D-02 ErrMax= 3.89D-02 EMaxC= 1.00D+00 BMatC= 5.49D-01 BMatP= 1.25D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D+00 0.149D+00 Coeff: 0.851D+00 0.149D+00 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.30D-03 MaxDP=6.01D-02 DE= 9.86D-02 OVMax= 1.14D-01 Cycle 3 Pass 0 IDiag 1: E= -117.851443681897 Delta-E= -0.150783514327 Rises=F Damp=F DIIS: error= 9.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.851443681897 IErMin= 3 ErrMin= 9.41D-03 ErrMax= 9.41D-03 EMaxC= 1.00D+00 BMatC= 3.55D-02 BMatP= 1.25D-01 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-01 0.192D+00 0.794D+00 Coeff: 0.134D-01 0.192D+00 0.794D+00 Gap= 0.309 Goal= None Shift= 0.000 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=1.77D-02 DE=-1.51D-01 OVMax= 2.52D-02 Cycle 4 Pass 0 IDiag 1: E= -117.860655074208 Delta-E= -0.009211392311 Rises=F Damp=F DIIS: error= 1.83D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.860655074208 IErMin= 4 ErrMin= 1.83D-03 ErrMax= 1.83D-03 EMaxC= 1.00D+00 BMatC= 1.13D-03 BMatP= 3.55D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.681D-01 0.286D+00 0.663D+00 Coeff: -0.171D-01 0.681D-01 0.286D+00 0.663D+00 Gap= 0.307 Goal= None Shift= 0.000 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=2.27D-04 MaxDP=5.21D-03 DE=-9.21D-03 OVMax= 7.19D-03 Cycle 5 Pass 0 IDiag 1: E= -117.860891096596 Delta-E= -0.000236022388 Rises=F Damp=F DIIS: error= 7.62D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.860891096596 IErMin= 5 ErrMin= 7.62D-04 ErrMax= 7.62D-04 EMaxC= 1.00D+00 BMatC= 1.56D-04 BMatP= 1.13D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-02 0.168D-01 0.730D-01 0.312D+00 0.603D+00 Coeff: -0.528D-02 0.168D-01 0.730D-01 0.312D+00 0.603D+00 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=7.68D-05 MaxDP=1.56D-03 DE=-2.36D-04 OVMax= 2.36D-03 Cycle 6 Pass 0 IDiag 1: E= -117.860929936890 Delta-E= -0.000038840295 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.860929936890 IErMin= 6 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D+00 BMatC= 2.69D-06 BMatP= 1.56D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-03 0.126D-03-0.108D-02 0.352D-01 0.155D+00 0.811D+00 Coeff: -0.363D-03 0.126D-03-0.108D-02 0.352D-01 0.155D+00 0.811D+00 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=9.04D-06 MaxDP=1.60D-04 DE=-3.88D-05 OVMax= 2.53D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.860945827711 Delta-E= -0.000015890821 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.860945827711 IErMin= 1 ErrMin= 1.42D-05 ErrMax= 1.42D-05 EMaxC= 1.00D+00 BMatC= 7.98D-08 BMatP= 7.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=9.04D-06 MaxDP=1.60D-04 DE=-1.59D-05 OVMax= 1.08D-04 Cycle 8 Pass 1 IDiag 1: E= -117.860945831764 Delta-E= -0.000000004052 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.860945831764 IErMin= 2 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D+00 BMatC= 7.73D-08 BMatP= 7.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D+00 0.505D+00 Coeff: 0.495D+00 0.505D+00 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=4.33D-05 DE=-4.05D-09 OVMax= 8.56D-05 Cycle 9 Pass 1 IDiag 1: E= -117.860945850326 Delta-E= -0.000000018562 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.860945850326 IErMin= 3 ErrMin= 4.66D-06 ErrMax= 4.66D-06 EMaxC= 1.00D+00 BMatC= 7.87D-09 BMatP= 7.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-01 0.248D+00 0.694D+00 Coeff: 0.588D-01 0.248D+00 0.694D+00 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.73D-07 MaxDP=1.26D-05 DE=-1.86D-08 OVMax= 2.15D-05 Cycle 10 Pass 1 IDiag 1: E= -117.860945852329 Delta-E= -0.000000002003 Rises=F Damp=F DIIS: error= 5.86D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.860945852329 IErMin= 4 ErrMin= 5.86D-07 ErrMax= 5.86D-07 EMaxC= 1.00D+00 BMatC= 1.76D-10 BMatP= 7.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.502D-01 0.217D+00 0.743D+00 Coeff: -0.102D-01 0.502D-01 0.217D+00 0.743D+00 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.43D-06 DE=-2.00D-09 OVMax= 2.85D-06 Cycle 11 Pass 1 IDiag 1: E= -117.860945852380 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.860945852380 IErMin= 5 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D+00 BMatC= 5.85D-12 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-02 0.156D-01 0.713D-01 0.285D+00 0.633D+00 Coeff: -0.484D-02 0.156D-01 0.713D-01 0.285D+00 0.633D+00 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=2.50D-07 DE=-5.10D-11 OVMax= 3.85D-07 Cycle 12 Pass 1 IDiag 1: E= -117.860945852381 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.98D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.860945852381 IErMin= 6 ErrMin= 4.98D-08 ErrMax= 4.98D-08 EMaxC= 1.00D+00 BMatC= 7.67D-13 BMatP= 5.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.241D-02 0.115D-01 0.605D-01 0.295D+00 0.632D+00 Coeff: -0.127D-02 0.241D-02 0.115D-01 0.605D-01 0.295D+00 0.632D+00 Gap= 0.308 Goal= None Shift= 0.000 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=5.60D-09 MaxDP=7.31D-08 DE=-1.31D-12 OVMax= 1.22D-07 SCF Done: E(UB+HF-LYP) = -117.860945852 A.U. after 12 cycles Convg = 0.5599D-08 -V/T = 2.0080 S**2 = 0.0000 KE= 1.169309838447D+02 PE=-4.239777892512D+02 EE= 1.132620108497D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 17:15:41 2009, MaxMem= 157286400 cpu: 14.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:15:42 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 Mon Mar 16 17:15:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:15:49 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 4.25591679D-02 6.95773188D-02 7.67948629D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020219940 -0.034943515 0.003274332 2 6 0.003687349 0.029208545 0.011123568 3 6 0.024998741 0.019962757 -0.008207701 4 1 0.010452957 0.001004938 -0.006378657 5 1 -0.002363457 0.011109796 0.003723724 6 1 0.014715127 -0.025847138 0.010022017 7 1 0.001374224 -0.002696912 -0.000149991 8 1 -0.030756706 0.003742724 -0.008997851 9 1 -0.001888295 -0.001541197 -0.004409441 ------------------------------------------------------------------- Cartesian Forces: Max 0.034943515 RMS 0.015001611 Leave Link 716 at Mon Mar 16 17:15:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040545911 RMS 0.013929791 Search for a local minimum. Step number 20 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 18 20 Eigenvalues --- 0.00037 0.00474 0.00763 0.02498 0.03247 Eigenvalues --- 0.05054 0.05569 0.06470 0.08603 0.09679 Eigenvalues --- 0.11185 0.11835 0.23044 0.29764 0.31141 Eigenvalues --- 0.31473 0.35212 0.36093 0.36241 0.36319 Eigenvalues --- 0.571961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.62907211D-02. Quartic linear search produced a step of -0.10062. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.06460292 RMS(Int)= 0.00494483 Iteration 2 RMS(Cart)= 0.00404943 RMS(Int)= 0.00216658 Iteration 3 RMS(Cart)= 0.00000729 RMS(Int)= 0.00216656 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76810 0.01980 0.00093 0.01102 0.01195 2.78005 R2 2.76057 0.02355 0.00114 0.01756 0.01870 2.77927 R3 2.06715 0.00173 0.00078 0.00001 0.00079 2.06794 R4 2.07740 -0.00176 0.00075 -0.01420 -0.01345 2.06395 R5 2.05894 0.00082 0.00004 -0.00049 -0.00044 2.05850 R6 2.05841 0.00079 0.00113 -0.00725 -0.00612 2.05228 R7 2.06072 0.00002 -0.00004 -0.00339 -0.00343 2.05729 R8 2.07065 -0.00392 -0.00008 -0.00913 -0.00920 2.06144 A1 1.15600 0.04055 0.02314 -0.04805 -0.02524 1.13076 A2 2.13991 -0.00757 -0.00708 0.02860 0.02138 2.16130 A3 2.06368 -0.01933 -0.00345 -0.02703 -0.03022 2.03346 A4 2.06579 -0.01909 -0.00436 -0.01829 -0.02240 2.04340 A5 2.13613 -0.00765 -0.00592 0.01823 0.01209 2.14822 A6 1.84514 0.01491 0.00126 0.02404 0.02590 1.87103 A7 2.13183 0.00489 -0.00453 0.02548 0.01660 2.14843 A8 2.12388 -0.00205 0.00005 -0.00457 -0.00886 2.11501 A9 2.02339 -0.00123 0.00382 -0.00567 -0.00622 2.01718 A10 2.10885 0.00790 -0.00242 0.03727 0.02933 2.13818 A11 2.12182 -0.00203 0.00029 -0.01192 -0.01716 2.10466 A12 2.04790 -0.00403 0.00128 -0.00703 -0.01130 2.03660 D1 1.32287 0.02197 -0.00839 0.17160 0.16330 1.48617 D2 -1.71770 0.00208 -0.00253 -0.01586 -0.01813 -1.73583 D3 -3.04848 0.02186 -0.00088 0.11747 0.11661 -2.93188 D4 0.19413 0.00196 0.00498 -0.07000 -0.06482 0.12931 D5 -0.69010 0.01069 -0.01178 0.16271 0.15055 -0.53955 D6 2.55251 -0.00921 -0.00592 -0.02475 -0.03087 2.52164 D7 1.31622 0.02280 -0.01044 0.19818 0.18771 1.50393 D8 -1.71953 0.00205 -0.00341 -0.01098 -0.01412 -1.73365 D9 -0.70065 0.01147 -0.01254 0.17944 0.16651 -0.53414 D10 2.54678 -0.00929 -0.00551 -0.02972 -0.03533 2.51146 D11 -3.05677 0.02227 -0.00194 0.13621 0.13425 -2.92252 D12 0.19066 0.00151 0.00509 -0.07295 -0.06759 0.12308 Item Value Threshold Converged? Maximum Force 0.040546 0.000450 NO RMS Force 0.013930 0.000300 NO Maximum Displacement 0.217892 0.001800 NO RMS Displacement 0.062785 0.001200 NO Predicted change in Energy=-1.599185D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:15:51 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 -0.215393 -0.343623 -0.005801 2 6 0 1.097925 0.304268 0.134492 3 6 0 -0.226170 1.123360 -0.110137 4 1 0 -0.524839 -0.908232 -0.890655 5 1 0 -0.589228 -0.881942 0.867902 6 1 0 1.468872 0.698221 1.079898 7 1 0 1.793292 0.351817 -0.698363 8 1 0 -0.041775 1.644585 -1.047967 9 1 0 -0.510424 1.738592 0.744664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471139 0.000000 3 C 1.470728 1.576065 0.000000 4 H 1.094307 2.270340 2.196765 0.000000 5 H 1.092198 2.188942 2.260444 1.759932 0.000000 6 H 2.258524 1.089309 2.114259 3.230890 2.603388 7 H 2.235642 1.086022 2.240427 2.645455 3.106726 8 H 2.251494 2.119806 1.088670 2.602878 3.217701 9 H 2.232903 2.239728 1.090869 3.111295 2.624614 6 7 8 9 6 H 0.000000 7 H 1.840504 0.000000 8 H 2.775873 2.271771 0.000000 9 H 2.261054 3.051652 1.855262 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): 20.3990909 20.1798712 12.6469452 Leave Link 202 at Mon Mar 16 17:15:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.8363550819 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 Mon Mar 16 17:15:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 17:15:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:15:56 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= -117.945057852104 Leave Link 401 at Mon Mar 16 17:15:57 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= -117.873702859717 DIIS: error= 4.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.873702859717 IErMin= 1 ErrMin= 4.97D-03 ErrMax= 4.97D-03 EMaxC= 1.00D-01 BMatC= 6.29D-03 BMatP= 6.29D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.327 Goal= None Shift= 0.000 Gap= 0.327 Goal= None Shift= 0.000 GapD= 0.327 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.10D-03 MaxDP=1.87D-02 OVMax= 3.08D-02 Cycle 2 Pass 0 IDiag 1: E= -117.876493988470 Delta-E= -0.002791128752 Rises=F Damp=F DIIS: error= 6.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.876493988470 IErMin= 2 ErrMin= 6.29D-04 ErrMax= 6.29D-04 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 6.29D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.29D-03 Coeff-Com: -0.243D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.241D-01 0.102D+01 Gap= 0.323 Goal= None Shift= 0.000 Gap= 0.323 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=2.10D-03 DE=-2.79D-03 OVMax= 3.42D-03 Cycle 3 Pass 0 IDiag 1: E= -117.876503548293 Delta-E= -0.000009559823 Rises=F Damp=F DIIS: error= 7.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.876503548293 IErMin= 2 ErrMin= 6.29D-04 ErrMax= 7.49D-04 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 1.67D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.49D-03 Coeff-Com: -0.339D-01 0.533D+00 0.501D+00 Coeff-En: 0.000D+00 0.438D+00 0.562D+00 Coeff: -0.336D-01 0.533D+00 0.501D+00 Gap= 0.325 Goal= None Shift= 0.000 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=7.82D-05 MaxDP=1.26D-03 DE=-9.56D-06 OVMax= 1.88D-03 Cycle 4 Pass 0 IDiag 1: E= -117.876547631805 Delta-E= -0.000044083512 Rises=F Damp=F DIIS: error= 6.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.876547631805 IErMin= 4 ErrMin= 6.05D-05 ErrMax= 6.05D-05 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 1.67D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-02 0.108D+00 0.149D+00 0.751D+00 Coeff: -0.780D-02 0.108D+00 0.149D+00 0.751D+00 Gap= 0.324 Goal= None Shift= 0.000 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.51D-04 DE=-4.41D-05 OVMax= 2.80D-04 Cycle 5 Pass 0 IDiag 1: E= -117.876548118861 Delta-E= -0.000000487056 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.876548118861 IErMin= 5 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 7.44D-08 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-03 0.352D-02 0.155D-01 0.197D+00 0.785D+00 Coeff: -0.778D-03 0.352D-02 0.155D-01 0.197D+00 0.785D+00 Gap= 0.324 Goal= None Shift= 0.000 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=5.30D-05 DE=-4.87D-07 OVMax= 8.89D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.876549056528 Delta-E= -0.000000937668 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.876549056528 IErMin= 1 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 6.42D-08 BMatP= 6.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.324 Goal= None Shift= 0.000 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=5.30D-05 DE=-9.38D-07 OVMax= 9.71D-05 Cycle 7 Pass 1 IDiag 1: E= -117.876549056762 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.876549056762 IErMin= 1 ErrMin= 1.39D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 7.16D-08 BMatP= 6.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D+00 0.484D+00 Coeff: 0.516D+00 0.484D+00 Gap= 0.324 Goal= None Shift= 0.000 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=4.06D-05 DE=-2.33D-10 OVMax= 7.35D-05 Cycle 8 Pass 1 IDiag 1: E= -117.876549074490 Delta-E= -0.000000017728 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.876549074490 IErMin= 3 ErrMin= 3.21D-06 ErrMax= 3.21D-06 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 6.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.173D+00 0.846D+00 Coeff: -0.185D-01 0.173D+00 0.846D+00 Gap= 0.324 Goal= None Shift= 0.000 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=7.77D-06 DE=-1.77D-08 OVMax= 1.25D-05 Cycle 9 Pass 1 IDiag 1: E= -117.876549075389 Delta-E= -0.000000000899 Rises=F Damp=F DIIS: error= 4.46D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.876549075389 IErMin= 4 ErrMin= 4.46D-07 ErrMax= 4.46D-07 EMaxC= 1.00D-01 BMatC= 6.92D-11 BMatP= 3.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.679D-01 0.352D+00 0.594D+00 Coeff: -0.133D-01 0.679D-01 0.352D+00 0.594D+00 Gap= 0.324 Goal= None Shift= 0.000 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=7.77D-07 DE=-8.99D-10 OVMax= 1.38D-06 Cycle 10 Pass 1 IDiag 1: E= -117.876549075406 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 8.65D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.876549075406 IErMin= 5 ErrMin= 8.65D-08 ErrMax= 8.65D-08 EMaxC= 1.00D-01 BMatC= 3.80D-12 BMatP= 6.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-02 0.153D-01 0.802D-01 0.226D+00 0.683D+00 Coeff: -0.434D-02 0.153D-01 0.802D-01 0.226D+00 0.683D+00 Gap= 0.324 Goal= None Shift= 0.000 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=2.32D-07 DE=-1.76D-11 OVMax= 3.80D-07 Cycle 11 Pass 1 IDiag 1: E= -117.876549075407 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.876549075407 IErMin= 6 ErrMin= 3.08D-08 ErrMax= 3.08D-08 EMaxC= 1.00D-01 BMatC= 3.91D-13 BMatP= 3.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-03 0.370D-03 0.121D-02 0.343D-01 0.282D+00 0.683D+00 Coeff: -0.512D-03 0.370D-03 0.121D-02 0.343D-01 0.282D+00 0.683D+00 Gap= 0.324 Goal= None Shift= 0.000 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=4.71D-09 MaxDP=5.68D-08 DE=-7.39D-13 OVMax= 1.09D-07 SCF Done: E(UB+HF-LYP) = -117.876549075 A.U. after 11 cycles Convg = 0.4712D-08 -V/T = 2.0081 S**2 = 0.0000 KE= 1.169253886250D+02 PE=-4.238412157072D+02 EE= 1.132029229249D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 17:16:12 2009, MaxMem= 157286400 cpu: 13.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:16:13 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 Mon Mar 16 17:16:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:16:20 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 2.87641328D-02 5.36590064D-02-3.06702537D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017366901 -0.028120202 0.000128261 2 6 0.000373898 0.030465790 -0.000021182 3 6 0.025590901 0.013934513 0.002187908 4 1 0.011758879 -0.000777218 -0.004989301 5 1 -0.006645656 0.008643250 0.005839621 6 1 0.008043064 -0.021196017 0.007026411 7 1 0.003907764 -0.003139331 -0.001768042 8 1 -0.021831129 -0.000952959 -0.006479497 9 1 -0.003830820 0.001142175 -0.001924179 ------------------------------------------------------------------- Cartesian Forces: Max 0.030465790 RMS 0.012652075 Leave Link 716 at Mon Mar 16 17:16:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019396584 RMS 0.008467608 Search for a local minimum. Step number 21 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 Trust test= 9.76D-01 RLast= 4.02D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.831 Quartic linear search produced a step of 1.49431. Iteration 1 RMS(Cart)= 0.07712973 RMS(Int)= 0.01897716 Iteration 2 RMS(Cart)= 0.01341509 RMS(Int)= 0.00797435 Iteration 3 RMS(Cart)= 0.00034554 RMS(Int)= 0.00796912 Iteration 4 RMS(Cart)= 0.00000209 RMS(Int)= 0.00796911 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00796911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78005 0.01421 0.01786 0.00000 0.01786 2.79791 R2 2.77927 0.01452 0.02795 0.00000 0.02795 2.80722 R3 2.06794 0.00111 0.00118 0.00000 0.00118 2.06912 R4 2.06395 0.00268 -0.02010 0.00000 -0.02010 2.04386 R5 2.05850 0.00118 -0.00066 0.00000 -0.00066 2.05783 R6 2.05228 0.00372 -0.00915 0.00000 -0.00915 2.04313 R7 2.05729 0.00143 -0.00513 0.00000 -0.00513 2.05216 R8 2.06144 0.00013 -0.01375 0.00000 -0.01375 2.04769 A1 1.13076 0.01940 -0.03771 0.00000 -0.03748 1.09328 A2 2.16130 -0.00736 0.03195 0.00000 0.03011 2.19141 A3 2.03346 -0.00739 -0.04516 0.00000 -0.04383 1.98964 A4 2.04340 -0.00855 -0.03347 0.00000 -0.03170 2.01169 A5 2.14822 -0.00609 0.01806 0.00000 0.01570 2.16391 A6 1.87103 0.00966 0.03870 0.00000 0.03865 1.90969 A7 2.14843 -0.00384 0.02481 0.00000 0.00915 2.15757 A8 2.11501 0.00143 -0.01324 0.00000 -0.02898 2.08603 A9 2.01718 0.00139 -0.00929 0.00000 -0.02586 1.99132 A10 2.13818 -0.00318 0.04382 0.00000 0.02439 2.16257 A11 2.10466 0.00246 -0.02564 0.00000 -0.04525 2.05941 A12 2.03660 -0.00050 -0.01688 0.00000 -0.03782 1.99878 D1 1.48617 0.01324 0.24402 0.00000 0.24398 1.73015 D2 -1.73583 -0.00258 -0.02709 0.00000 -0.02413 -1.75996 D3 -2.93188 0.01560 0.17425 0.00000 0.17221 -2.75967 D4 0.12931 -0.00022 -0.09685 0.00000 -0.09590 0.03341 D5 -0.53955 0.01188 0.22498 0.00000 0.22256 -0.31699 D6 2.52164 -0.00394 -0.04613 0.00000 -0.04555 2.47609 D7 1.50393 0.01215 0.28050 0.00000 0.27924 1.78317 D8 -1.73365 -0.00345 -0.02111 0.00000 -0.01806 -1.75171 D9 -0.53414 0.01185 0.24882 0.00000 0.24605 -0.28810 D10 2.51146 -0.00374 -0.05279 0.00000 -0.05125 2.46021 D11 -2.92252 0.01536 0.20061 0.00000 0.19818 -2.72435 D12 0.12308 -0.00024 -0.10100 0.00000 -0.09912 0.02395 Item Value Threshold Converged? Maximum Force 0.019397 0.000450 NO RMS Force 0.008468 0.000300 NO Maximum Displacement 0.300221 0.001800 NO RMS Displacement 0.084955 0.001200 NO Predicted change in Energy=-1.222564D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:16:22 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 -0.207929 -0.335930 -0.007705 2 6 0 1.097186 0.341319 0.165936 3 6 0 -0.182370 1.142882 -0.146340 4 1 0 -0.527363 -0.883483 -0.900464 5 1 0 -0.555423 -0.854394 0.875596 6 1 0 1.530781 0.574854 1.137165 7 1 0 1.809935 0.340898 -0.647044 8 1 0 -0.200645 1.662336 -1.099825 9 1 0 -0.511912 1.738562 0.696714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480589 0.000000 3 C 1.485516 1.541844 0.000000 4 H 1.094929 2.297065 2.189492 0.000000 5 H 1.081562 2.159737 2.274342 1.776519 0.000000 6 H 2.272305 1.088958 2.214708 3.242627 2.542325 7 H 2.222302 1.081179 2.205258 2.650716 3.056481 8 H 2.277245 2.243123 1.085956 2.574429 3.219019 9 H 2.211816 2.196180 1.083593 3.070234 2.599483 6 7 8 9 6 H 0.000000 7 H 1.821006 0.000000 8 H 3.030607 2.448192 0.000000 9 H 2.391821 3.024917 1.824898 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): 20.4045832 20.1382841 12.6001429 Leave Link 202 at Mon Mar 16 17:16:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.8323115808 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 Mon Mar 16 17:16:25 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 Mon Mar 16 17:16:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:16:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.0000 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= -117.957177477672 Leave Link 401 at Mon Mar 16 17:16:29 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= -117.882989500026 DIIS: error= 6.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.882989500026 IErMin= 1 ErrMin= 6.69D-03 ErrMax= 6.69D-03 EMaxC= 1.00D-01 BMatC= 1.18D-02 BMatP= 1.18D-02 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.354 Goal= None Shift= 0.000 Gap= 0.354 Goal= None Shift= 0.000 GapD= 0.354 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.46D-03 MaxDP=2.45D-02 OVMax= 3.58D-02 Cycle 2 Pass 0 IDiag 1: E= -117.887980902099 Delta-E= -0.004991402073 Rises=F Damp=F DIIS: error= 8.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.887980902099 IErMin= 2 ErrMin= 8.42D-04 ErrMax= 8.42D-04 EMaxC= 1.00D-01 BMatC= 2.44D-04 BMatP= 1.18D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.42D-03 Coeff-Com: -0.289D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.287D-01 0.103D+01 Gap= 0.345 Goal= None Shift= 0.000 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=2.71D-03 DE=-4.99D-03 OVMax= 5.00D-03 Cycle 3 Pass 0 IDiag 1: E= -117.887994139856 Delta-E= -0.000013237757 Rises=F Damp=F DIIS: error= 8.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.887994139856 IErMin= 3 ErrMin= 8.35D-04 ErrMax= 8.35D-04 EMaxC= 1.00D-01 BMatC= 2.66D-04 BMatP= 2.44D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.35D-03 Coeff-Com: -0.329D-01 0.542D+00 0.491D+00 Coeff-En: 0.000D+00 0.442D+00 0.558D+00 Coeff: -0.327D-01 0.541D+00 0.492D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=9.39D-05 MaxDP=1.57D-03 DE=-1.32D-05 OVMax= 2.71D-03 Cycle 4 Pass 0 IDiag 1: E= -117.888060566444 Delta-E= -0.000066426588 Rises=F Damp=F DIIS: error= 7.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.888060566444 IErMin= 4 ErrMin= 7.35D-05 ErrMax= 7.35D-05 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 2.44D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.742D-02 0.110D+00 0.146D+00 0.752D+00 Coeff: -0.742D-02 0.110D+00 0.146D+00 0.752D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=1.90D-04 DE=-6.64D-05 OVMax= 3.39D-04 Cycle 5 Pass 0 IDiag 1: E= -117.888061321289 Delta-E= -0.000000754845 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.888061321289 IErMin= 5 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 8.41D-08 BMatP= 2.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-03 0.588D-03 0.853D-02 0.164D+00 0.827D+00 Coeff: -0.504D-03 0.588D-03 0.853D-02 0.164D+00 0.827D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=4.06D-05 DE=-7.55D-07 OVMax= 5.24D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.888089946016 Delta-E= -0.000028624727 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.888089946016 IErMin= 1 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 4.96D-08 BMatP= 4.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=4.06D-05 DE=-2.86D-05 OVMax= 5.62D-05 Cycle 7 Pass 1 IDiag 1: E= -117.888089952803 Delta-E= -0.000000006787 Rises=F Damp=F DIIS: error= 7.74D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.888089952803 IErMin= 2 ErrMin= 7.74D-06 ErrMax= 7.74D-06 EMaxC= 1.00D-01 BMatC= 3.25D-08 BMatP= 4.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D+00 0.567D+00 Coeff: 0.433D+00 0.567D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=2.27D-05 DE=-6.79D-09 OVMax= 4.11D-05 Cycle 8 Pass 1 IDiag 1: E= -117.888089960296 Delta-E= -0.000000007493 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.888089960296 IErMin= 3 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 3.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.245D+00 0.772D+00 Coeff: -0.174D-01 0.245D+00 0.772D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=6.74D-06 DE=-7.49D-09 OVMax= 1.14D-05 Cycle 9 Pass 1 IDiag 1: E= -117.888089961233 Delta-E= -0.000000000937 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.888089961233 IErMin= 4 ErrMin= 4.02D-07 ErrMax= 4.02D-07 EMaxC= 1.00D-01 BMatC= 8.62D-11 BMatP= 3.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.107D+00 0.358D+00 0.548D+00 Coeff: -0.139D-01 0.107D+00 0.358D+00 0.548D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=6.42D-08 MaxDP=1.12D-06 DE=-9.37D-10 OVMax= 1.70D-06 Cycle 10 Pass 1 IDiag 1: E= -117.888089961254 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 8.30D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.888089961254 IErMin= 5 ErrMin= 8.30D-08 ErrMax= 8.30D-08 EMaxC= 1.00D-01 BMatC= 4.80D-12 BMatP= 8.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-02 0.210D-01 0.728D-01 0.222D+00 0.688D+00 Coeff: -0.404D-02 0.210D-01 0.728D-01 0.222D+00 0.688D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=3.12D-07 DE=-2.09D-11 OVMax= 4.53D-07 Cycle 11 Pass 1 IDiag 1: E= -117.888089961255 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.888089961255 IErMin= 6 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 2.71D-13 BMatP= 4.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-03 0.484D-03 0.249D-02 0.388D-01 0.250D+00 0.709D+00 Coeff: -0.568D-03 0.484D-03 0.249D-02 0.388D-01 0.250D+00 0.709D+00 Gap= 0.347 Goal= None Shift= 0.000 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=4.39D-08 DE=-1.51D-12 OVMax= 7.65D-08 SCF Done: E(UB+HF-LYP) = -117.888089961 A.U. after 11 cycles Convg = 0.4323D-08 -V/T = 2.0081 S**2 = 0.0000 KE= 1.169413883450D+02 PE=-4.238737841380D+02 EE= 1.132119942509D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 17:16:44 2009, MaxMem= 157286400 cpu: 13.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:16:45 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 Mon Mar 16 17:16:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:16:51 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.24714619D-02 2.84627253D-02 2.31916272D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012550511 -0.017776238 -0.005254236 2 6 0.003869658 0.022424253 -0.018913931 3 6 0.014210707 0.008050428 0.021312228 4 1 0.013762575 -0.003315591 -0.003159927 5 1 -0.012875712 0.005011238 0.009736032 6 1 -0.001049069 -0.011105888 0.004803151 7 1 0.008081879 -0.003897695 -0.004759889 8 1 -0.006774046 -0.004949625 -0.006419637 9 1 -0.006675478 0.005559118 0.002656208 ------------------------------------------------------------------- Cartesian Forces: Max 0.022424253 RMS 0.010608364 Leave Link 716 at Mon Mar 16 17:16:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012835821 RMS 0.007377071 Search for a local minimum. Step number 22 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 Eigenvalues --- 0.00039 0.00530 0.01020 0.02560 0.03237 Eigenvalues --- 0.04771 0.05355 0.06214 0.09631 0.10610 Eigenvalues --- 0.11417 0.13709 0.24185 0.29824 0.31217 Eigenvalues --- 0.31831 0.35472 0.36100 0.36238 0.36938 Eigenvalues --- 2.721221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.88388557D-02. Quartic linear search produced a step of 0.27149. Iteration 1 RMS(Cart)= 0.09361238 RMS(Int)= 0.01882030 Iteration 2 RMS(Cart)= 0.01545732 RMS(Int)= 0.00946023 Iteration 3 RMS(Cart)= 0.00028250 RMS(Int)= 0.00945661 Iteration 4 RMS(Cart)= 0.00000501 RMS(Int)= 0.00945661 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00945661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79791 0.01079 0.00485 0.04309 0.04794 2.84585 R2 2.80722 0.00699 0.00759 0.03210 0.03969 2.84690 R3 2.06912 0.00022 0.00032 0.00228 0.00260 2.07172 R4 2.04386 0.00968 -0.00546 0.01991 0.01445 2.05831 R5 2.05783 0.00148 -0.00018 0.00619 0.00601 2.06385 R6 2.04313 0.00891 -0.00248 0.02131 0.01882 2.06195 R7 2.05216 0.00338 -0.00139 0.00759 0.00620 2.05836 R8 2.04769 0.00716 -0.00373 0.01089 0.00715 2.05485 A1 1.09328 0.00265 -0.01018 -0.02770 -0.03820 1.05507 A2 2.19141 -0.01196 0.00817 -0.12699 -0.11693 2.07447 A3 1.98964 0.00623 -0.01190 0.06834 0.05596 2.04559 A4 2.01169 0.00349 -0.00861 0.02783 0.01706 2.02875 A5 2.16391 -0.00902 0.00426 -0.08153 -0.07533 2.08859 A6 1.90969 0.00489 0.01049 0.07230 0.08372 1.99341 A7 2.15757 -0.01165 0.00248 -0.12491 -0.14250 2.01507 A8 2.08603 0.00477 -0.00787 0.00859 -0.01903 2.06700 A9 1.99132 0.00405 -0.00702 0.03736 0.00508 1.99640 A10 2.16257 -0.01284 0.00662 -0.12269 -0.13405 2.02852 A11 2.05941 0.00703 -0.01229 0.02817 -0.00192 2.05749 A12 1.99878 0.00303 -0.01027 0.01325 -0.02004 1.97874 D1 1.73015 -0.00174 0.06624 0.07921 0.13929 1.86944 D2 -1.75996 -0.01073 -0.00655 -0.18856 -0.19203 -1.95199 D3 -2.75967 0.00878 0.04675 0.14469 0.18789 -2.57178 D4 0.03341 -0.00021 -0.02604 -0.12307 -0.14343 -0.11002 D5 -0.31699 0.01021 0.06042 0.20355 0.25984 -0.05715 D6 2.47609 0.00122 -0.01237 -0.06422 -0.07148 2.40460 D7 1.78317 -0.00509 0.07581 0.00937 0.08044 1.86361 D8 -1.75171 -0.01253 -0.00490 -0.23116 -0.23220 -1.98391 D9 -0.28810 0.00920 0.06680 0.17226 0.23493 -0.05317 D10 2.46021 0.00176 -0.01391 -0.06826 -0.07771 2.38250 D11 -2.72435 0.00786 0.05380 0.11154 0.16131 -2.56304 D12 0.02395 0.00042 -0.02691 -0.12899 -0.15133 -0.12738 Item Value Threshold Converged? Maximum Force 0.012836 0.000450 NO RMS Force 0.007377 0.000300 NO Maximum Displacement 0.262074 0.001800 NO RMS Displacement 0.098847 0.001200 NO Predicted change in Energy=-1.309983D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:16:54 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 -0.195471 -0.312232 0.005756 2 6 0 1.125682 0.400703 0.124856 3 6 0 -0.149913 1.190028 -0.097846 4 1 0 -0.422219 -0.855212 -0.919254 5 1 0 -0.592520 -0.778724 0.906375 6 1 0 1.550982 0.436170 1.130158 7 1 0 1.860619 0.269028 -0.670828 8 1 0 -0.295129 1.608508 -1.092946 9 1 0 -0.629770 1.768775 0.687761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505957 0.000000 3 C 1.506517 1.516500 0.000000 4 H 1.096305 2.250219 2.220781 0.000000 5 H 1.089210 2.225767 2.253962 1.835149 0.000000 6 H 2.207823 1.092140 2.229201 3.124304 2.473994 7 H 2.241234 1.091139 2.284467 2.556752 3.098910 8 H 2.215020 2.227226 1.089236 2.473102 3.128034 9 H 2.232563 2.295669 1.087378 3.083972 2.557134 6 7 8 9 6 H 0.000000 7 H 1.835037 0.000000 8 H 3.118444 2.572866 0.000000 9 H 2.593690 3.208901 1.818952 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): 20.3325029 19.7531116 12.5284207 Leave Link 202 at Mon Mar 16 17:16:55 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 75.4641365210 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 Mon Mar 16 17:16:56 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 Mon Mar 16 17:16:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:16:59 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= -117.963695786578 Leave Link 401 at Mon Mar 16 17:17:00 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= -117.889410314530 DIIS: error= 7.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.889410314530 IErMin= 1 ErrMin= 7.33D-03 ErrMax= 7.33D-03 EMaxC= 1.00D-01 BMatC= 1.69D-02 BMatP= 1.69D-02 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.375 Goal= None Shift= 0.000 Gap= 0.375 Goal= None Shift= 0.000 GapD= 0.375 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.64D-03 MaxDP=2.39D-02 OVMax= 3.53D-02 Cycle 2 Pass 0 IDiag 1: E= -117.896272021638 Delta-E= -0.006861707109 Rises=F Damp=F DIIS: error= 9.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.896272021638 IErMin= 2 ErrMin= 9.34D-04 ErrMax= 9.34D-04 EMaxC= 1.00D-01 BMatC= 3.30D-04 BMatP= 1.69D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.34D-03 Coeff-Com: -0.257D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.255D-01 0.103D+01 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=4.08D-03 DE=-6.86D-03 OVMax= 7.09D-03 Cycle 3 Pass 0 IDiag 1: E= -117.896277830131 Delta-E= -0.000005808492 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.896277830131 IErMin= 2 ErrMin= 9.34D-04 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 4.19D-04 BMatP= 3.30D-04 IDIUse=3 WtCom= 2.33D-01 WtEn= 7.67D-01 Coeff-Com: -0.326D-01 0.560D+00 0.473D+00 Coeff-En: 0.000D+00 0.483D+00 0.517D+00 Coeff: -0.761D-02 0.501D+00 0.506D+00 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=2.95D-03 DE=-5.81D-06 OVMax= 4.37D-03 Cycle 4 Pass 0 IDiag 1: E= -117.896378641252 Delta-E= -0.000100811121 Rises=F Damp=F DIIS: error= 2.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.896378641252 IErMin= 4 ErrMin= 2.04D-04 ErrMax= 2.04D-04 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 3.30D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: -0.804D-02 0.104D+00 0.210D+00 0.694D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.803D-02 0.104D+00 0.209D+00 0.695D+00 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=5.60D-04 DE=-1.01D-04 OVMax= 8.98D-04 Cycle 5 Pass 0 IDiag 1: E= -117.896382867394 Delta-E= -0.000004226142 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.896382867394 IErMin= 5 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.60D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-03-0.221D-02 0.206D-01 0.152D+00 0.830D+00 Coeff: -0.508D-03-0.221D-02 0.206D-01 0.152D+00 0.830D+00 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=4.32D-05 DE=-4.23D-06 OVMax= 7.04D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.896378347704 Delta-E= 0.000004519690 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.896378347704 IErMin= 1 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 6.12D-08 BMatP= 6.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=4.32D-05 DE= 4.52D-06 OVMax= 5.92D-05 Cycle 7 Pass 1 IDiag 1: E= -117.896378349178 Delta-E= -0.000000001474 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.896378349178 IErMin= 2 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 6.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D+00 0.501D+00 Coeff: 0.499D+00 0.501D+00 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=2.48D-05 DE=-1.47D-09 OVMax= 3.34D-05 Cycle 8 Pass 1 IDiag 1: E= -117.896378364874 Delta-E= -0.000000015696 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.896378364874 IErMin= 3 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 6.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.107D+00 0.914D+00 Coeff: -0.206D-01 0.107D+00 0.914D+00 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=3.33D-06 DE=-1.57D-08 OVMax= 5.10D-06 Cycle 9 Pass 1 IDiag 1: E= -117.896378365180 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.896378365180 IErMin= 4 ErrMin= 2.72D-07 ErrMax= 2.72D-07 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-01 0.379D-01 0.357D+00 0.618D+00 Coeff: -0.120D-01 0.379D-01 0.357D+00 0.618D+00 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=7.68D-07 DE=-3.06D-10 OVMax= 1.30D-06 Cycle 10 Pass 1 IDiag 1: E= -117.896378365187 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.896378365187 IErMin= 5 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 4.20D-12 BMatP= 2.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-02 0.964D-02 0.986D-01 0.305D+00 0.591D+00 Coeff: -0.443D-02 0.964D-02 0.986D-01 0.305D+00 0.591D+00 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=2.82D-07 DE=-6.96D-12 OVMax= 4.46D-07 Cycle 11 Pass 1 IDiag 1: E= -117.896378365188 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.90D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.896378365188 IErMin= 6 ErrMin= 1.90D-08 ErrMax= 1.90D-08 EMaxC= 1.00D-01 BMatC= 9.34D-14 BMatP= 4.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-03 0.289D-03 0.365D-02 0.402D-01 0.170D+00 0.786D+00 Coeff: -0.417D-03 0.289D-03 0.365D-02 0.402D-01 0.170D+00 0.786D+00 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=2.64D-09 MaxDP=3.07D-08 DE=-7.67D-13 OVMax= 4.97D-08 SCF Done: E(UB+HF-LYP) = -117.896378365 A.U. after 11 cycles Convg = 0.2639D-08 -V/T = 2.0088 S**2 = 0.0000 KE= 1.168650166207D+02 PE=-4.231046091872D+02 EE= 1.128790776803D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 17:17:15 2009, MaxMem= 157286400 cpu: 13.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:17:16 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 Mon Mar 16 17:17:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:17:23 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.42160247D-02-1.93375304D-02-4.29272113D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002258769 -0.004796788 -0.007199105 2 6 -0.003496782 0.000198634 0.008316829 3 6 0.000709449 -0.004338069 -0.006318072 4 1 0.002420456 -0.001324587 0.002449761 5 1 -0.003156648 0.000583635 0.001902439 6 1 0.002470933 0.000098700 -0.000059376 7 1 -0.000626022 0.004816701 -0.002243847 8 1 -0.001228658 0.001402999 -0.002486327 9 1 0.005166041 0.003358775 0.005637697 ------------------------------------------------------------------- Cartesian Forces: Max 0.008316829 RMS 0.003663195 Leave Link 716 at Mon Mar 16 17:17:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012540010 RMS 0.003574538 Search for a local minimum. Step number 23 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 Trust test= 6.33D-01 RLast= 6.56D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00038 0.00522 0.01559 0.02907 0.03153 Eigenvalues --- 0.04604 0.05524 0.06122 0.09502 0.10643 Eigenvalues --- 0.11422 0.13640 0.23767 0.29703 0.31079 Eigenvalues --- 0.31498 0.35172 0.36105 0.36156 0.36266 Eigenvalues --- 2.727711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.16259188D-03. Quartic linear search produced a step of -0.13230. Iteration 1 RMS(Cart)= 0.05500819 RMS(Int)= 0.00454710 Iteration 2 RMS(Cart)= 0.00411545 RMS(Int)= 0.00167555 Iteration 3 RMS(Cart)= 0.00001276 RMS(Int)= 0.00167551 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00167551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84585 0.00145 -0.00634 0.01501 0.00867 2.85451 R2 2.84690 0.00078 -0.00525 0.01762 0.01237 2.85927 R3 2.07172 -0.00191 -0.00034 -0.00163 -0.00197 2.06974 R4 2.05831 0.00247 -0.00191 0.01466 0.01275 2.07105 R5 2.06385 0.00091 -0.00080 0.00416 0.00337 2.06721 R6 2.06195 0.00063 -0.00249 0.01755 0.01506 2.07701 R7 2.05836 0.00298 -0.00082 0.01011 0.00929 2.06765 R8 2.05485 0.00358 -0.00095 0.00926 0.00831 2.06316 A1 1.05507 -0.01254 0.00505 0.00184 0.00701 1.06208 A2 2.07447 0.00414 0.01547 -0.03007 -0.01494 2.05953 A3 2.04559 0.00154 -0.00740 0.00890 0.00171 2.04731 A4 2.02875 0.00332 -0.00226 0.01874 0.01698 2.04573 A5 2.08859 0.00253 0.00997 -0.03418 -0.02454 2.06405 A6 1.99341 -0.00227 -0.01108 0.02095 0.00976 2.00317 A7 2.01507 0.00276 0.01885 -0.03936 -0.01796 1.99711 A8 2.06700 0.00157 0.00252 -0.00266 0.00234 2.06935 A9 1.99640 -0.00175 -0.00067 0.02220 0.02469 2.02109 A10 2.02852 0.00025 0.01773 0.00136 0.01474 2.04325 A11 2.05749 0.00310 0.00025 0.06368 0.05963 2.11712 A12 1.97874 -0.00033 0.00265 0.03770 0.03545 2.01418 D1 1.86944 0.00073 -0.01843 0.05869 0.04113 1.91057 D2 -1.95199 0.00378 0.02541 0.03833 0.06346 -1.88854 D3 -2.57178 -0.00220 -0.02486 0.09544 0.07093 -2.50085 D4 -0.11002 0.00084 0.01898 0.07507 0.09325 -0.01677 D5 -0.05715 0.00258 -0.03438 0.10270 0.06882 0.01167 D6 2.40460 0.00562 0.00946 0.08234 0.09114 2.49575 D7 1.86361 0.00182 -0.01064 -0.00280 -0.01398 1.84963 D8 -1.98391 0.00587 0.03072 0.15426 0.18578 -1.79813 D9 -0.05317 0.00230 -0.03108 0.04045 0.00866 -0.04451 D10 2.38250 0.00635 0.01028 0.19751 0.20842 2.59092 D11 -2.56304 -0.00271 -0.02134 0.02337 0.00128 -2.56176 D12 -0.12738 0.00134 0.02002 0.18044 0.20104 0.07366 Item Value Threshold Converged? Maximum Force 0.012540 0.000450 NO RMS Force 0.003575 0.000300 NO Maximum Displacement 0.202546 0.001800 NO RMS Displacement 0.056012 0.001200 NO Predicted change in Energy=-2.050598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:17:25 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 -0.201060 -0.330874 -0.000466 2 6 0 1.110591 0.405903 0.135454 3 6 0 -0.188249 1.177947 -0.112930 4 1 0 -0.378318 -0.900096 -0.919248 5 1 0 -0.621623 -0.780091 0.906423 6 1 0 1.525446 0.408042 1.147658 7 1 0 1.842326 0.331362 -0.681273 8 1 0 -0.314265 1.603805 -1.112897 9 1 0 -0.522587 1.811047 0.711312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510544 0.000000 3 C 1.513061 1.531251 0.000000 4 H 1.095260 2.243853 2.237083 0.000000 5 H 1.095954 2.236412 2.249623 1.845717 0.000000 6 H 2.201138 1.093922 2.262429 3.099619 2.465717 7 H 2.253327 1.099107 2.272214 2.550369 3.134829 8 H 2.234569 2.241330 1.094153 2.512195 3.139280 9 H 2.279876 2.230093 1.091775 3.166992 2.600360 6 7 8 9 6 H 0.000000 7 H 1.857762 0.000000 8 H 3.150316 2.540924 0.000000 9 H 2.520568 3.117945 1.847725 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): 20.0647585 19.6363149 12.4516692 Leave Link 202 at Mon Mar 16 17:17:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.1372870577 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 Mon Mar 16 17:17:28 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 Mon Mar 16 17:17:29 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:17:30 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= -117.960249552154 Leave Link 401 at Mon Mar 16 17:17:32 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= -117.894801057266 DIIS: error= 2.84D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.894801057266 IErMin= 1 ErrMin= 2.84D-03 ErrMax= 2.84D-03 EMaxC= 1.00D-01 BMatC= 4.68D-03 BMatP= 4.68D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.84D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.364 Goal= None Shift= 0.000 Gap= 0.364 Goal= None Shift= 0.000 GapD= 0.364 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.65D-04 MaxDP=1.75D-02 OVMax= 1.63D-02 Cycle 2 Pass 0 IDiag 1: E= -117.896656300200 Delta-E= -0.001855242934 Rises=F Damp=F DIIS: error= 4.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.896656300200 IErMin= 2 ErrMin= 4.57D-04 ErrMax= 4.57D-04 EMaxC= 1.00D-01 BMatC= 9.14D-05 BMatP= 4.68D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.57D-03 Coeff-Com: -0.257D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.256D-01 0.103D+01 Gap= 0.355 Goal= None Shift= 0.000 Gap= 0.355 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=2.10D-03 DE=-1.86D-03 OVMax= 3.08D-03 Cycle 3 Pass 0 IDiag 1: E= -117.896655633208 Delta-E= 0.000000666991 Rises=F Damp=F DIIS: error= 5.57D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.896656300200 IErMin= 2 ErrMin= 4.57D-04 ErrMax= 5.57D-04 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 9.14D-05 IDIUse=3 WtCom= 2.98D-01 WtEn= 7.02D-01 Coeff-Com: -0.320D-01 0.564D+00 0.468D+00 Coeff-En: 0.000D+00 0.506D+00 0.494D+00 Coeff: -0.953D-02 0.524D+00 0.486D+00 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=6.84D-05 MaxDP=1.42D-03 DE= 6.67D-07 OVMax= 1.73D-03 Cycle 4 Pass 0 IDiag 1: E= -117.896686440755 Delta-E= -0.000030807547 Rises=F Damp=F DIIS: error= 6.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.896686440755 IErMin= 4 ErrMin= 6.68D-05 ErrMax= 6.68D-05 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 9.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-02 0.675D-01 0.149D+00 0.789D+00 Coeff: -0.585D-02 0.675D-01 0.149D+00 0.789D+00 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=9.62D-06 MaxDP=2.35D-04 DE=-3.08D-05 OVMax= 3.02D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.896693470802 Delta-E= -0.000007030047 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.896693470802 IErMin= 1 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.354 Goal= None Shift= 0.000 Gap= 0.354 Goal= None Shift= 0.000 RMSDP=9.62D-06 MaxDP=2.35D-04 DE=-7.03D-06 OVMax= 1.45D-04 Cycle 6 Pass 1 IDiag 1: E= -117.896693457959 Delta-E= 0.000000012843 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.896693470802 IErMin= 1 ErrMin= 1.54D-05 ErrMax= 2.23D-05 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D+00 0.453D+00 Coeff: 0.547D+00 0.453D+00 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.56D-06 MaxDP=4.92D-05 DE= 1.28D-08 OVMax= 8.57D-05 Cycle 7 Pass 1 IDiag 1: E= -117.896693507846 Delta-E= -0.000000049886 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.896693507846 IErMin= 3 ErrMin= 2.19D-06 ErrMax= 2.19D-06 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.649D-01 0.103D+00 0.832D+00 Coeff: 0.649D-01 0.103D+00 0.832D+00 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=4.38D-06 DE=-4.99D-08 OVMax= 9.19D-06 Cycle 8 Pass 1 IDiag 1: E= -117.896693508191 Delta-E= -0.000000000345 Rises=F Damp=F DIIS: error= 6.41D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.896693508191 IErMin= 4 ErrMin= 6.41D-07 ErrMax= 6.41D-07 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-02 0.131D-01 0.319D+00 0.675D+00 Coeff: -0.652D-02 0.131D-01 0.319D+00 0.675D+00 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.66D-06 DE=-3.45D-10 OVMax= 2.69D-06 Cycle 9 Pass 1 IDiag 1: E= -117.896693508237 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.896693508237 IErMin= 5 ErrMin= 3.24D-07 ErrMax= 3.24D-07 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 1.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-02 0.109D-02 0.120D+00 0.346D+00 0.539D+00 Coeff: -0.698D-02 0.109D-02 0.120D+00 0.346D+00 0.539D+00 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=4.94D-07 DE=-4.55D-11 OVMax= 6.21D-07 Cycle 10 Pass 1 IDiag 1: E= -117.896693508242 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.02D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.896693508242 IErMin= 6 ErrMin= 3.02D-08 ErrMax= 3.02D-08 EMaxC= 1.00D-01 BMatC= 2.14D-13 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02-0.149D-03 0.238D-01 0.760D-01 0.154D+00 0.749D+00 Coeff: -0.180D-02-0.149D-03 0.238D-01 0.760D-01 0.154D+00 0.749D+00 Gap= 0.353 Goal= None Shift= 0.000 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=4.56D-09 MaxDP=4.13D-08 DE=-5.94D-12 OVMax= 8.43D-08 SCF Done: E(UB+HF-LYP) = -117.896693508 A.U. after 10 cycles Convg = 0.4563D-08 -V/T = 2.0094 S**2 = 0.0000 KE= 1.168013365531D+02 PE=-4.224113912701D+02 EE= 1.125760741511D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 17:17:46 2009, MaxMem= 157286400 cpu: 13.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:17:47 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 Mon Mar 16 17:17:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:17:54 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.84586870D-03-1.19642624D-02 1.49554521D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002697768 0.001544905 0.000077577 2 6 -0.005269109 -0.001825220 -0.004020116 3 6 0.015036041 -0.003825519 0.001028564 4 1 -0.000976089 0.000526114 0.001816649 5 1 0.000182791 0.000158075 -0.002329356 6 1 0.002402602 0.004438751 -0.002085099 7 1 -0.002291248 0.000211669 0.004077566 8 1 -0.000898119 0.000787207 0.001802054 9 1 -0.005489101 -0.002015982 -0.000367839 ------------------------------------------------------------------- Cartesian Forces: Max 0.015036041 RMS 0.003846419 Leave Link 716 at Mon Mar 16 17:17:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012682998 RMS 0.003847627 Search for a local minimum. Step number 24 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 Trust test= 1.54D-01 RLast= 3.99D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00040 0.00693 0.02361 0.02947 0.03201 Eigenvalues --- 0.04516 0.05016 0.06128 0.09597 0.11338 Eigenvalues --- 0.12879 0.13017 0.23343 0.29703 0.31045 Eigenvalues --- 0.31750 0.35532 0.36083 0.36146 0.36356 Eigenvalues --- 2.649961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.23037938D-03. Quartic linear search produced a step of -0.45580. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.05437807 RMS(Int)= 0.00442507 Iteration 2 RMS(Cart)= 0.00374315 RMS(Int)= 0.00166716 Iteration 3 RMS(Cart)= 0.00001110 RMS(Int)= 0.00166711 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00166711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85451 -0.00329 -0.00395 0.02352 0.01957 2.87408 R2 2.85927 -0.00515 -0.00564 0.01900 0.01336 2.87263 R3 2.06974 -0.00164 0.00090 -0.00819 -0.00729 2.06245 R4 2.07105 -0.00206 -0.00581 0.00555 -0.00026 2.07079 R5 2.06721 -0.00101 -0.00154 0.00460 0.00306 2.07028 R6 2.07701 -0.00457 -0.00686 -0.00463 -0.01149 2.06552 R7 2.06765 -0.00124 -0.00423 0.00998 0.00574 2.07339 R8 2.06316 0.00023 -0.00379 0.01152 0.00773 2.07089 A1 1.06208 -0.01268 -0.00319 -0.00981 -0.01302 1.04906 A2 2.05953 0.00198 0.00681 0.00160 0.00850 2.06803 A3 2.04731 0.00462 -0.00078 0.00544 0.00452 2.05183 A4 2.04573 0.00389 -0.00774 0.02546 0.01765 2.06338 A5 2.06405 0.00203 0.01118 -0.02036 -0.00911 2.05494 A6 2.00317 -0.00287 -0.00445 -0.00382 -0.00828 1.99489 A7 1.99711 0.00726 0.00819 0.09543 0.09875 2.09586 A8 2.06935 -0.00127 -0.00107 0.04514 0.03921 2.10856 A9 2.02109 -0.00362 -0.01125 -0.04108 -0.05786 1.96322 A10 2.04325 0.00298 -0.00672 -0.01269 -0.02083 2.02243 A11 2.11712 -0.00503 -0.02718 0.00398 -0.02458 2.09254 A12 2.01418 0.00019 -0.01616 -0.02749 -0.04541 1.96877 D1 1.91057 -0.00299 -0.01875 -0.11687 -0.13641 1.77416 D2 -1.88854 -0.00076 -0.02892 0.01396 -0.01424 -1.90278 D3 -2.50085 -0.00399 -0.03233 -0.09055 -0.12362 -2.62447 D4 -0.01677 -0.00175 -0.04251 0.04028 -0.00146 -0.01822 D5 0.01167 0.00099 -0.03137 -0.08673 -0.11884 -0.10717 D6 2.49575 0.00323 -0.04154 0.04410 0.00333 2.49908 D7 1.84963 -0.00045 0.00637 0.10518 0.11116 1.96079 D8 -1.79813 -0.00431 -0.08468 0.01880 -0.06564 -1.86377 D9 -0.04451 0.00330 -0.00395 0.11734 0.11311 0.06860 D10 2.59092 -0.00056 -0.09500 0.03095 -0.06370 2.52722 D11 -2.56176 -0.00066 -0.00058 0.11643 0.11558 -2.44618 D12 0.07366 -0.00452 -0.09163 0.03004 -0.06123 0.01243 Item Value Threshold Converged? Maximum Force 0.012683 0.000450 NO RMS Force 0.003848 0.000300 NO Maximum Displacement 0.193660 0.001800 NO RMS Displacement 0.054510 0.001200 NO Predicted change in Energy=-1.907208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:17:56 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 -0.215046 -0.340649 -0.018149 2 6 0 1.122976 0.366086 0.134681 3 6 0 -0.144826 1.175415 -0.104283 4 1 0 -0.405903 -0.901399 -0.934826 5 1 0 -0.661816 -0.780306 0.880690 6 1 0 1.557209 0.510523 1.130068 7 1 0 1.883499 0.300230 -0.647607 8 1 0 -0.360318 1.609609 -1.088593 9 1 0 -0.523513 1.787536 0.722051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520899 0.000000 3 C 1.520131 1.522970 0.000000 4 H 1.091404 2.255623 2.251914 0.000000 5 H 1.095817 2.248606 2.249954 1.837458 0.000000 6 H 2.276792 1.095543 2.205136 3.179798 2.579244 7 H 2.282725 1.093026 2.274918 2.601493 3.159411 8 H 2.229453 2.289740 1.097191 2.516124 3.111378 9 H 2.274251 2.253098 1.095867 3.160608 2.576452 6 7 8 9 6 H 0.000000 7 H 1.819564 0.000000 8 H 3.131670 2.635082 0.000000 9 H 2.475206 3.143525 1.826670 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): 19.8835889 19.6697264 12.3148747 Leave Link 202 at Mon Mar 16 17:17:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.9611559076 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 Mon Mar 16 17:17:58 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 Mon Mar 16 17:18:00 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:18:01 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= -117.959088047578 Leave Link 401 at Mon Mar 16 17:18:02 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 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= -117.894104583166 DIIS: error= 3.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.894104583166 IErMin= 1 ErrMin= 3.39D-03 ErrMax= 3.39D-03 EMaxC= 1.00D-01 BMatC= 5.32D-03 BMatP= 5.32D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.362 Goal= None Shift= 0.000 Gap= 0.362 Goal= None Shift= 0.000 GapD= 0.362 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.00D-04 MaxDP=1.74D-02 OVMax= 1.71D-02 Cycle 2 Pass 0 IDiag 1: E= -117.896299064128 Delta-E= -0.002194480961 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.896299064128 IErMin= 2 ErrMin= 3.51D-04 ErrMax= 3.51D-04 EMaxC= 1.00D-01 BMatC= 5.66D-05 BMatP= 5.32D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 Coeff-Com: -0.462D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.461D-01 0.105D+01 Gap= 0.358 Goal= None Shift= 0.000 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=9.91D-05 MaxDP=1.94D-03 DE=-2.19D-03 OVMax= 3.45D-03 Cycle 3 Pass 0 IDiag 1: E= -117.896310011119 Delta-E= -0.000010946992 Rises=F Damp=F DIIS: error= 3.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.896310011119 IErMin= 2 ErrMin= 3.51D-04 ErrMax= 3.83D-04 EMaxC= 1.00D-01 BMatC= 5.43D-05 BMatP= 5.66D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.83D-03 Coeff-Com: -0.316D-01 0.551D+00 0.481D+00 Coeff-En: 0.000D+00 0.240D+00 0.760D+00 Coeff: -0.315D-01 0.550D+00 0.482D+00 Gap= 0.358 Goal= None Shift= 0.000 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=4.54D-05 MaxDP=1.01D-03 DE=-1.09D-05 OVMax= 1.47D-03 Cycle 4 Pass 0 IDiag 1: E= -117.896323744600 Delta-E= -0.000013733481 Rises=F Damp=F DIIS: error= 4.80D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.896323744600 IErMin= 4 ErrMin= 4.80D-05 ErrMax= 4.80D-05 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 5.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-02 0.359D-01 0.133D+00 0.835D+00 Coeff: -0.354D-02 0.359D-01 0.133D+00 0.835D+00 Gap= 0.358 Goal= None Shift= 0.000 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=1.59D-04 DE=-1.37D-05 OVMax= 2.40D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.896331795246 Delta-E= -0.000008050646 Rises=F Damp=F DIIS: error= 9.12D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.896331795246 IErMin= 1 ErrMin= 9.12D-06 ErrMax= 9.12D-06 EMaxC= 1.00D-01 BMatC= 5.45D-08 BMatP= 5.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.358 Goal= None Shift= 0.000 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=1.59D-04 DE=-8.05D-06 OVMax= 4.61D-05 Cycle 6 Pass 1 IDiag 1: E= -117.896331803152 Delta-E= -0.000000007906 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.896331803152 IErMin= 1 ErrMin= 9.12D-06 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 5.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D+00 0.579D+00 Coeff: 0.421D+00 0.579D+00 Gap= 0.358 Goal= None Shift= 0.000 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=2.38D-05 DE=-7.91D-09 OVMax= 3.36D-05 Cycle 7 Pass 1 IDiag 1: E= -117.896331810597 Delta-E= -0.000000007445 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.896331810597 IErMin= 3 ErrMin= 3.16D-06 ErrMax= 3.16D-06 EMaxC= 1.00D-01 BMatC= 3.39D-09 BMatP= 3.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-01 0.249D+00 0.718D+00 Coeff: 0.322D-01 0.249D+00 0.718D+00 Gap= 0.358 Goal= None Shift= 0.000 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=5.74D-06 DE=-7.44D-09 OVMax= 1.10D-05 Cycle 8 Pass 1 IDiag 1: E= -117.896331811469 Delta-E= -0.000000000872 Rises=F Damp=F DIIS: error= 6.53D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.896331811469 IErMin= 4 ErrMin= 6.53D-07 ErrMax= 6.53D-07 EMaxC= 1.00D-01 BMatC= 9.08D-11 BMatP= 3.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.936D-02 0.525D-01 0.235D+00 0.722D+00 Coeff: -0.936D-02 0.525D-01 0.235D+00 0.722D+00 Gap= 0.358 Goal= None Shift= 0.000 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=8.01D-08 MaxDP=1.17D-06 DE=-8.72D-10 OVMax= 2.39D-06 Cycle 9 Pass 1 IDiag 1: E= -117.896331811492 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.896331811492 IErMin= 5 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 9.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.643D-02 0.191D-01 0.100D+00 0.382D+00 0.505D+00 Coeff: -0.643D-02 0.191D-01 0.100D+00 0.382D+00 0.505D+00 Gap= 0.358 Goal= None Shift= 0.000 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=4.89D-07 DE=-2.28D-11 OVMax= 6.07D-07 Cycle 10 Pass 1 IDiag 1: E= -117.896331811495 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.07D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.896331811495 IErMin= 6 ErrMin= 2.07D-08 ErrMax= 2.07D-08 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-03 0.100D-02 0.879D-02 0.490D-01 0.126D+00 0.816D+00 Coeff: -0.999D-03 0.100D-02 0.879D-02 0.490D-01 0.126D+00 0.816D+00 Gap= 0.358 Goal= None Shift= 0.000 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=3.83D-09 MaxDP=5.51D-08 DE=-3.69D-12 OVMax= 8.77D-08 SCF Done: E(UB+HF-LYP) = -117.896331811 A.U. after 10 cycles Convg = 0.3829D-08 -V/T = 2.0095 S**2 = 0.0000 KE= 1.167830778008D+02 PE=-4.220403464876D+02 EE= 1.123997809678D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 17:18:16 2009, MaxMem= 157286400 cpu: 13.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:18:18 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 Mon Mar 16 17:18:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:18:24 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.67315008D-03 1.08688155D-02-7.49883183D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005188210 0.006708380 0.012027826 2 6 -0.006294068 0.009582594 -0.001048994 3 6 -0.001319361 -0.005136865 -0.007003275 4 1 0.000856925 0.000674247 -0.001182345 5 1 0.000843488 -0.000463578 -0.001748919 6 1 -0.001649636 -0.006431916 0.000142246 7 1 -0.002744054 -0.001331830 -0.002718969 8 1 0.005141785 0.000121522 0.001405855 9 1 -0.000023290 -0.003722554 0.000126576 ------------------------------------------------------------------- Cartesian Forces: Max 0.012027826 RMS 0.004455487 Leave Link 716 at Mon Mar 16 17:18:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008916933 RMS 0.003829048 Search for a local minimum. Step number 25 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 25 24 Trust test=-1.90D-01 RLast= 3.44D-01 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.56136. Iteration 1 RMS(Cart)= 0.03010460 RMS(Int)= 0.00146005 Iteration 2 RMS(Cart)= 0.00120005 RMS(Int)= 0.00051771 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00051771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87408 -0.00892 -0.01099 0.00000 -0.01099 2.86310 R2 2.87263 -0.00823 -0.00750 0.00000 -0.00750 2.86513 R3 2.06245 0.00050 0.00409 0.00000 0.00409 2.06654 R4 2.07079 -0.00159 0.00015 0.00000 0.00015 2.07094 R5 2.07028 -0.00137 -0.00172 0.00000 -0.00172 2.06856 R6 2.06552 0.00012 0.00645 0.00000 0.00645 2.07197 R7 2.07339 -0.00222 -0.00322 0.00000 -0.00322 2.07017 R8 2.07089 -0.00198 -0.00434 0.00000 -0.00434 2.06655 A1 1.04906 -0.00778 0.00731 0.00000 0.00731 1.05637 A2 2.06803 -0.00101 -0.00477 0.00000 -0.00478 2.06324 A3 2.05183 0.00400 -0.00254 0.00000 -0.00252 2.04931 A4 2.06338 -0.00149 -0.00991 0.00000 -0.00991 2.05347 A5 2.05494 0.00499 0.00511 0.00000 0.00510 2.06004 A6 1.99489 -0.00102 0.00465 0.00000 0.00465 1.99954 A7 2.09586 -0.00428 -0.05543 0.00000 -0.05432 2.04154 A8 2.10856 -0.00344 -0.02201 0.00000 -0.02091 2.08765 A9 1.96322 0.00529 0.03248 0.00000 0.03381 1.99704 A10 2.02243 0.00431 0.01169 0.00000 0.01276 2.03519 A11 2.09254 -0.00512 0.01380 0.00000 0.01485 2.10739 A12 1.96877 0.00179 0.02549 0.00000 0.02675 1.99552 D1 1.77416 0.00556 0.07657 0.00000 0.07679 1.85095 D2 -1.90278 0.00190 0.00799 0.00000 0.00778 -1.89500 D3 -2.62447 0.00119 0.06940 0.00000 0.06961 -2.55485 D4 -0.01822 -0.00247 0.00082 0.00000 0.00060 -0.01762 D5 -0.10717 0.00410 0.06671 0.00000 0.06692 -0.04025 D6 2.49908 0.00044 -0.00187 0.00000 -0.00209 2.49699 D7 1.96079 -0.00366 -0.06240 0.00000 -0.06219 1.89860 D8 -1.86377 -0.00136 0.03685 0.00000 0.03667 -1.82710 D9 0.06860 -0.00017 -0.06349 0.00000 -0.06331 0.00529 D10 2.52722 0.00214 0.03576 0.00000 0.03556 2.56278 D11 -2.44618 -0.00388 -0.06488 0.00000 -0.06470 -2.51088 D12 0.01243 -0.00157 0.03437 0.00000 0.03417 0.04660 Item Value Threshold Converged? Maximum Force 0.008917 0.000450 NO RMS Force 0.003829 0.000300 NO Maximum Displacement 0.107228 0.001800 NO RMS Displacement 0.030384 0.001200 NO Predicted change in Energy=-5.837057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:18:27 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 -0.207460 -0.335552 -0.008403 2 6 0 1.116028 0.387940 0.134517 3 6 0 -0.169306 1.176782 -0.109092 4 1 0 -0.391160 -0.900893 -0.926300 5 1 0 -0.639278 -0.780832 0.895058 6 1 0 1.539616 0.453780 1.141721 7 1 0 1.861026 0.318033 -0.666901 8 1 0 -0.334896 1.606675 -1.103003 9 1 0 -0.522309 1.801111 0.716436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515086 0.000000 3 C 1.516162 1.527645 0.000000 4 H 1.093568 2.249008 2.243609 0.000000 5 H 1.095894 2.241774 2.249766 1.842097 0.000000 6 H 2.235644 1.094633 2.237784 3.136837 2.516484 7 H 2.267030 1.096440 2.273950 2.573987 3.146227 8 H 2.233077 2.263173 1.095486 2.514416 3.128113 9 H 2.278124 2.240499 1.093570 3.164903 2.590757 6 7 8 9 6 H 0.000000 7 H 1.841968 0.000000 8 H 3.143525 2.583187 0.000000 9 H 2.499541 3.129446 1.839372 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): 19.9046548 19.7178728 12.3910939 Leave Link 202 at Mon Mar 16 17:18:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.0538710967 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 Mon Mar 16 17:18:29 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 Mon Mar 16 17:18:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:18:31 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= -117.960585475140 Leave Link 401 at Mon Mar 16 17:18:33 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= -117.896608620439 DIIS: error= 2.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.896608620439 IErMin= 1 ErrMin= 2.17D-03 ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 1.64D-03 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.358 Goal= None Shift= 0.000 Gap= 0.358 Goal= None Shift= 0.000 GapD= 0.358 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.02D-04 MaxDP=9.57D-03 OVMax= 1.00D-02 Cycle 2 Pass 0 IDiag 1: E= -117.897288650109 Delta-E= -0.000680029670 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.897288650109 IErMin= 2 ErrMin= 2.12D-04 ErrMax= 2.12D-04 EMaxC= 1.00D-01 BMatC= 1.61D-05 BMatP= 1.64D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: -0.489D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.488D-01 0.105D+01 Gap= 0.356 Goal= None Shift= 0.000 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=5.22D-05 MaxDP=1.01D-03 DE=-6.80D-04 OVMax= 1.74D-03 Cycle 3 Pass 0 IDiag 1: E= -117.897292847923 Delta-E= -0.000004197815 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.897292847923 IErMin= 2 ErrMin= 2.12D-04 ErrMax= 2.23D-04 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 1.61D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: -0.304D-01 0.525D+00 0.506D+00 Coeff-En: 0.000D+00 0.543D-01 0.946D+00 Coeff: -0.303D-01 0.524D+00 0.507D+00 Gap= 0.356 Goal= None Shift= 0.000 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=5.28D-04 DE=-4.20D-06 OVMax= 7.75D-04 Cycle 4 Pass 0 IDiag 1: E= -117.897295915970 Delta-E= -0.000003068046 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897295915970 IErMin= 4 ErrMin= 4.28D-05 ErrMax= 4.28D-05 EMaxC= 1.00D-01 BMatC= 5.18D-07 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-02 0.594D-01 0.184D+00 0.762D+00 Coeff: -0.492D-02 0.594D-01 0.184D+00 0.762D+00 Gap= 0.356 Goal= None Shift= 0.000 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=4.81D-06 MaxDP=1.11D-04 DE=-3.07D-06 OVMax= 1.70D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.897299913115 Delta-E= -0.000003997146 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897299913115 IErMin= 1 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 3.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.356 Goal= None Shift= 0.000 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=4.81D-06 MaxDP=1.11D-04 DE=-4.00D-06 OVMax= 3.95D-05 Cycle 6 Pass 1 IDiag 1: E= -117.897299921526 Delta-E= -0.000000008411 Rises=F Damp=F DIIS: error= 5.20D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.897299921526 IErMin= 2 ErrMin= 5.20D-06 ErrMax= 5.20D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 3.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D+00 0.691D+00 Coeff: 0.309D+00 0.691D+00 Gap= 0.356 Goal= None Shift= 0.000 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=9.39D-07 MaxDP=1.73D-05 DE=-8.41D-09 OVMax= 2.58D-05 Cycle 7 Pass 1 IDiag 1: E= -117.897299923645 Delta-E= -0.000000002118 Rises=F Damp=F DIIS: error= 2.94D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.897299923645 IErMin= 3 ErrMin= 2.94D-06 ErrMax= 2.94D-06 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-01 0.331D+00 0.637D+00 Coeff: 0.320D-01 0.331D+00 0.637D+00 Gap= 0.356 Goal= None Shift= 0.000 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=7.37D-06 DE=-2.12D-09 OVMax= 1.16D-05 Cycle 8 Pass 1 IDiag 1: E= -117.897299924255 Delta-E= -0.000000000611 Rises=F Damp=F DIIS: error= 7.48D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897299924255 IErMin= 4 ErrMin= 7.48D-07 ErrMax= 7.48D-07 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.918D-01 0.289D+00 0.631D+00 Coeff: -0.116D-01 0.918D-01 0.289D+00 0.631D+00 Gap= 0.356 Goal= None Shift= 0.000 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=8.82D-08 MaxDP=1.37D-06 DE=-6.11D-10 OVMax= 2.50D-06 Cycle 9 Pass 1 IDiag 1: E= -117.897299924302 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 7.11D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.897299924302 IErMin= 5 ErrMin= 7.11D-08 ErrMax= 7.11D-08 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-02 0.223D-01 0.777D-01 0.199D+00 0.705D+00 Coeff: -0.432D-02 0.223D-01 0.777D-01 0.199D+00 0.705D+00 Gap= 0.356 Goal= None Shift= 0.000 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.81D-07 DE=-4.68D-11 OVMax= 2.42D-07 Cycle 10 Pass 1 IDiag 1: E= -117.897299924303 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.897299924303 IErMin= 6 ErrMin= 3.12D-08 ErrMax= 3.12D-08 EMaxC= 1.00D-01 BMatC= 2.56D-13 BMatP= 1.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.466D-02 0.177D-01 0.511D-01 0.308D+00 0.620D+00 Coeff: -0.129D-02 0.466D-02 0.177D-01 0.511D-01 0.308D+00 0.620D+00 Gap= 0.356 Goal= None Shift= 0.000 Gap= 0.356 Goal= None Shift= 0.000 RMSDP=3.54D-09 MaxDP=5.74D-08 DE=-5.12D-13 OVMax= 7.81D-08 SCF Done: E(UB+HF-LYP) = -117.897299924 A.U. after 10 cycles Convg = 0.3537D-08 -V/T = 2.0095 S**2 = 0.0000 KE= 1.167923455189D+02 PE=-4.222374898919D+02 EE= 1.124939733521D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 17:18:47 2009, MaxMem= 157286400 cpu: 13.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:18:48 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 Mon Mar 16 17:18:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:18:55 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.76724873D-03-1.03899960D-03 9.55319965D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000955896 0.003920928 0.005373911 2 6 -0.005943911 0.003310035 -0.002485998 3 6 0.008219406 -0.004480938 -0.002514918 4 1 -0.000175576 0.000615492 0.000511248 5 1 0.000482480 -0.000112602 -0.002073819 6 1 0.000481404 -0.000408675 -0.001506003 7 1 -0.002588062 -0.000467959 0.001145152 8 1 0.001713684 0.000447000 0.001775976 9 1 -0.003145321 -0.002823282 -0.000225549 ------------------------------------------------------------------- Cartesian Forces: Max 0.008219406 RMS 0.002930763 Leave Link 716 at Mon Mar 16 17:18:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010971424 RMS 0.003338563 Search for a local minimum. Step number 26 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 25 24 26 Eigenvalues --- 0.00101 0.01339 0.02733 0.02946 0.03928 Eigenvalues --- 0.04723 0.06109 0.08871 0.09582 0.11804 Eigenvalues --- 0.12344 0.13065 0.25190 0.29693 0.31088 Eigenvalues --- 0.31834 0.35344 0.36108 0.36173 0.36403 Eigenvalues --- 2.512411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.11870912D-03. Quartic linear search produced a step of -0.00004. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.245 Iteration 1 RMS(Cart)= 0.02632431 RMS(Int)= 0.00056422 Iteration 2 RMS(Cart)= 0.00054563 RMS(Int)= 0.00006093 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00006093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86310 -0.00614 0.00000 0.00034 0.00034 2.86344 R2 2.86513 -0.00661 0.00000 0.00002 0.00002 2.86515 R3 2.06654 -0.00072 0.00000 -0.00323 -0.00323 2.06331 R4 2.07094 -0.00185 0.00000 -0.00030 -0.00030 2.07064 R5 2.06856 -0.00122 0.00000 -0.00028 -0.00028 2.06828 R6 2.07197 -0.00257 0.00000 -0.00254 -0.00254 2.06943 R7 2.07017 -0.00169 0.00000 -0.00009 -0.00009 2.07008 R8 2.06655 -0.00077 0.00000 0.00210 0.00210 2.06864 A1 1.05637 -0.01097 0.00000 -0.00266 -0.00266 1.05370 A2 2.06324 0.00076 0.00000 0.00572 0.00571 2.06896 A3 2.04931 0.00444 0.00000 0.00109 0.00109 2.05040 A4 2.05347 0.00163 0.00000 0.00459 0.00459 2.05806 A5 2.06004 0.00343 0.00000 -0.00044 -0.00044 2.05960 A6 1.99954 -0.00213 0.00000 -0.00567 -0.00567 1.99387 A7 2.04154 0.00172 0.00000 0.02041 0.02023 2.06177 A8 2.08765 -0.00239 0.00000 0.00405 0.00387 2.09153 A9 1.99704 0.00029 0.00000 -0.00761 -0.00782 1.98922 A10 2.03519 0.00340 0.00000 0.00849 0.00847 2.04366 A11 2.10739 -0.00521 0.00000 -0.01321 -0.01324 2.09415 A12 1.99552 0.00092 0.00000 -0.00305 -0.00308 1.99244 D1 1.85095 0.00084 0.00000 0.03148 0.03145 1.88240 D2 -1.89500 0.00033 0.00000 0.05816 0.05819 -1.83680 D3 -2.55485 -0.00173 0.00000 0.03359 0.03356 -2.52129 D4 -0.01762 -0.00223 0.00000 0.06028 0.06031 0.04270 D5 -0.04025 0.00252 0.00000 0.03342 0.03339 -0.00686 D6 2.49699 0.00202 0.00000 0.06011 0.06014 2.55713 D7 1.89860 -0.00185 0.00000 -0.02657 -0.02658 1.87202 D8 -1.82710 -0.00307 0.00000 -0.04142 -0.04141 -1.86851 D9 0.00529 0.00190 0.00000 -0.03055 -0.03056 -0.02527 D10 2.56278 0.00068 0.00000 -0.04540 -0.04540 2.51738 D11 -2.51088 -0.00213 0.00000 -0.02607 -0.02608 -2.53696 D12 0.04660 -0.00335 0.00000 -0.04092 -0.04092 0.00569 Item Value Threshold Converged? Maximum Force 0.010971 0.000450 NO RMS Force 0.003339 0.000300 NO Maximum Displacement 0.073554 0.001800 NO RMS Displacement 0.026321 0.001200 NO Predicted change in Energy=-4.793311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:18:57 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 -0.211124 -0.337113 -0.002887 2 6 0 1.114834 0.381994 0.141176 3 6 0 -0.162906 1.174578 -0.108895 4 1 0 -0.398749 -0.907798 -0.914626 5 1 0 -0.649146 -0.775834 0.900602 6 1 0 1.567576 0.435201 1.136212 7 1 0 1.841663 0.353823 -0.677454 8 1 0 -0.295973 1.609311 -1.105530 9 1 0 -0.553914 1.792884 0.705435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515267 0.000000 3 C 1.516170 1.524252 0.000000 4 H 1.091857 2.251491 2.245242 0.000000 5 H 1.095734 2.242525 2.249360 1.837162 0.000000 6 H 2.248952 1.094487 2.256443 3.142612 2.536922 7 H 2.268561 1.095094 2.239464 2.582128 3.157613 8 H 2.238658 2.247433 1.095437 2.526429 3.136593 9 H 2.270708 2.256926 1.094679 3.153150 2.577881 6 7 8 9 6 H 0.000000 7 H 1.836064 0.000000 8 H 3.142730 2.515748 0.000000 9 H 2.555306 3.118024 1.838431 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): 19.8558530 19.8038853 12.3952519 Leave Link 202 at Mon Mar 16 17:18:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.0846087205 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 Mon Mar 16 17:18:59 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 Mon Mar 16 17:19:01 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:19:02 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= -117.960900816730 Leave Link 401 at Mon Mar 16 17:19:03 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= -117.897093780485 DIIS: error= 1.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897093780485 IErMin= 1 ErrMin= 1.85D-03 ErrMax= 1.85D-03 EMaxC= 1.00D-01 BMatC= 7.94D-04 BMatP= 7.94D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.358 Goal= None Shift= 0.000 Gap= 0.358 Goal= None Shift= 0.000 GapD= 0.358 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.60D-04 MaxDP=5.36D-03 OVMax= 9.84D-03 Cycle 2 Pass 0 IDiag 1: E= -117.897476999608 Delta-E= -0.000383219122 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.897476999608 IErMin= 2 ErrMin= 2.19D-04 ErrMax= 2.19D-04 EMaxC= 1.00D-01 BMatC= 7.93D-06 BMatP= 7.94D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: -0.640D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.639D-01 0.106D+01 Gap= 0.357 Goal= None Shift= 0.000 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=4.83D-04 DE=-3.83D-04 OVMax= 1.23D-03 Cycle 3 Pass 0 IDiag 1: E= -117.897481396281 Delta-E= -0.000004396673 Rises=F Damp=F DIIS: error= 7.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.897481396281 IErMin= 3 ErrMin= 7.77D-05 ErrMax= 7.77D-05 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 7.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-01 0.409D+00 0.620D+00 Coeff: -0.298D-01 0.409D+00 0.620D+00 Gap= 0.357 Goal= None Shift= 0.000 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=2.29D-04 DE=-4.40D-06 OVMax= 3.93D-04 Cycle 4 Pass 0 IDiag 1: E= -117.897481939040 Delta-E= -0.000000542759 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897481939040 IErMin= 4 ErrMin= 3.87D-05 ErrMax= 3.87D-05 EMaxC= 1.00D-01 BMatC= 4.70D-07 BMatP= 2.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02 0.145D-01 0.304D+00 0.685D+00 Coeff: -0.352D-02 0.145D-01 0.304D+00 0.685D+00 Gap= 0.357 Goal= None Shift= 0.000 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=7.82D-05 DE=-5.43D-07 OVMax= 1.42D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.897489601234 Delta-E= -0.000007662195 Rises=F Damp=F DIIS: error= 7.01D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897489601234 IErMin= 1 ErrMin= 7.01D-06 ErrMax= 7.01D-06 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.357 Goal= None Shift= 0.000 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=7.82D-05 DE=-7.66D-06 OVMax= 3.45D-05 Cycle 6 Pass 1 IDiag 1: E= -117.897489607851 Delta-E= -0.000000006617 Rises=F Damp=F DIIS: error= 4.59D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.897489607851 IErMin= 2 ErrMin= 4.59D-06 ErrMax= 4.59D-06 EMaxC= 1.00D-01 BMatC= 6.91D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D+00 0.731D+00 Coeff: 0.269D+00 0.731D+00 Gap= 0.357 Goal= None Shift= 0.000 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=8.12D-07 MaxDP=1.86D-05 DE=-6.62D-09 OVMax= 2.59D-05 Cycle 7 Pass 1 IDiag 1: E= -117.897489608788 Delta-E= -0.000000000937 Rises=F Damp=F DIIS: error= 3.47D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.897489608788 IErMin= 3 ErrMin= 3.47D-06 ErrMax= 3.47D-06 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 6.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-02 0.409D+00 0.593D+00 Coeff: -0.212D-02 0.409D+00 0.593D+00 Gap= 0.357 Goal= None Shift= 0.000 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=8.33D-06 DE=-9.37D-10 OVMax= 1.16D-05 Cycle 8 Pass 1 IDiag 1: E= -117.897489609640 Delta-E= -0.000000000852 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897489609640 IErMin= 4 ErrMin= 2.81D-07 ErrMax= 2.81D-07 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 3.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.947D-02 0.996D-01 0.177D+00 0.733D+00 Coeff: -0.947D-02 0.996D-01 0.177D+00 0.733D+00 Gap= 0.357 Goal= None Shift= 0.000 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=4.06D-08 MaxDP=4.76D-07 DE=-8.52D-10 OVMax= 1.01D-06 Cycle 9 Pass 1 IDiag 1: E= -117.897489609647 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 6.47D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.897489609647 IErMin= 5 ErrMin= 6.47D-08 ErrMax= 6.47D-08 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 2.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-02 0.317D-01 0.588D-01 0.304D+00 0.610D+00 Coeff: -0.383D-02 0.317D-01 0.588D-01 0.304D+00 0.610D+00 Gap= 0.357 Goal= None Shift= 0.000 Gap= 0.357 Goal= None Shift= 0.000 RMSDP=9.89D-09 MaxDP=1.58D-07 DE=-6.88D-12 OVMax= 1.94D-07 SCF Done: E(UB+HF-LYP) = -117.897489610 A.U. after 9 cycles Convg = 0.9893D-08 -V/T = 2.0094 S**2 = 0.0000 KE= 1.167984794734D+02 PE=-4.223028076758D+02 EE= 1.125222298722D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 17:19:16 2009, MaxMem= 157286400 cpu: 11.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:19:17 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 Mon Mar 16 17:19:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:19:24 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.04066180D-03 4.61785226D-03-8.46902057D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002058149 0.004016216 0.002870612 2 6 -0.004760759 0.005042349 -0.002738459 3 6 0.004977493 -0.003440788 0.000570939 4 1 0.000003856 -0.000206044 -0.000609435 5 1 0.000841972 0.000590493 -0.001561949 6 1 -0.001163771 0.000030192 -0.000741149 7 1 -0.001287904 -0.003334392 0.000901032 8 1 0.000481077 -0.000149060 0.001719939 9 1 -0.001150113 -0.002548966 -0.000411529 ------------------------------------------------------------------- Cartesian Forces: Max 0.005042349 RMS 0.002370667 Leave Link 716 at Mon Mar 16 17:19:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007291090 RMS 0.002584280 Search for a local minimum. Step number 27 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 25 24 26 27 Trust test= 3.96D-01 RLast= 1.50D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00633 0.01633 0.02203 0.03118 0.04705 Eigenvalues --- 0.05767 0.06081 0.07216 0.09652 0.11499 Eigenvalues --- 0.12543 0.13496 0.25366 0.29876 0.31003 Eigenvalues --- 0.31849 0.35148 0.36102 0.36149 0.36422 Eigenvalues --- 2.358051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.25335525D-04. Quartic linear search produced a step of -0.21294. Iteration 1 RMS(Cart)= 0.01824555 RMS(Int)= 0.00048372 Iteration 2 RMS(Cart)= 0.00038465 RMS(Int)= 0.00012204 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00012204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86344 -0.00573 -0.00007 -0.00710 -0.00717 2.85626 R2 2.86515 -0.00612 0.00000 -0.00944 -0.00944 2.85570 R3 2.06331 0.00062 0.00069 -0.00020 0.00049 2.06380 R4 2.07064 -0.00186 0.00006 -0.00558 -0.00551 2.06512 R5 2.06828 -0.00115 0.00006 -0.00297 -0.00291 2.06537 R6 2.06943 -0.00144 0.00054 -0.00534 -0.00480 2.06463 R7 2.07008 -0.00168 0.00002 -0.00424 -0.00422 2.06586 R8 2.06864 -0.00134 -0.00045 -0.00106 -0.00151 2.06714 A1 1.05370 -0.00729 0.00057 -0.00517 -0.00460 1.04910 A2 2.06896 0.00093 -0.00122 0.00323 0.00202 2.07097 A3 2.05040 0.00218 -0.00023 0.00545 0.00522 2.05562 A4 2.05806 0.00255 -0.00098 0.00260 0.00163 2.05969 A5 2.05960 0.00068 0.00009 0.00608 0.00617 2.06577 A6 1.99387 -0.00112 0.00121 -0.00861 -0.00740 1.98646 A7 2.06177 0.00019 -0.00431 0.00702 0.00236 2.06412 A8 2.09153 -0.00311 -0.00082 -0.02232 -0.02350 2.06803 A9 1.98922 0.00168 0.00166 -0.00718 -0.00595 1.98327 A10 2.04366 0.00200 -0.00180 0.01726 0.01542 2.05907 A11 2.09415 -0.00370 0.00282 -0.02958 -0.02681 2.06734 A12 1.99244 0.00096 0.00066 -0.00085 -0.00025 1.99219 D1 1.88240 -0.00089 -0.00670 0.00944 0.00267 1.88507 D2 -1.83680 -0.00267 -0.01239 -0.03463 -0.04695 -1.88375 D3 -2.52129 -0.00103 -0.00715 0.00922 0.00200 -2.51929 D4 0.04270 -0.00280 -0.01284 -0.03486 -0.04763 -0.00493 D5 -0.00686 0.00184 -0.00711 0.00630 -0.00088 -0.00774 D6 2.55713 0.00007 -0.01281 -0.03777 -0.05050 2.50663 D7 1.87202 -0.00072 0.00566 0.00437 0.01002 1.88204 D8 -1.86851 -0.00162 0.00882 -0.01866 -0.00984 -1.87835 D9 -0.02527 0.00190 0.00651 0.00346 0.00996 -0.01531 D10 2.51738 0.00100 0.00967 -0.01957 -0.00990 2.50748 D11 -2.53696 -0.00114 0.00555 0.00640 0.01194 -2.52502 D12 0.00569 -0.00204 0.00871 -0.01664 -0.00792 -0.00223 Item Value Threshold Converged? Maximum Force 0.007291 0.000450 NO RMS Force 0.002584 0.000300 NO Maximum Displacement 0.072656 0.001800 NO RMS Displacement 0.018316 0.001200 NO Predicted change in Energy=-3.302550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:19:26 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 -0.206698 -0.329891 -0.003181 2 6 0 1.112614 0.393898 0.138553 3 6 0 -0.158669 1.176577 -0.112234 4 1 0 -0.393877 -0.904296 -0.912983 5 1 0 -0.644404 -0.771606 0.895457 6 1 0 1.567581 0.451156 1.130652 7 1 0 1.839920 0.315375 -0.672952 8 1 0 -0.298915 1.623988 -1.099780 9 1 0 -0.565293 1.771843 0.710501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511470 0.000000 3 C 1.511173 1.513816 0.000000 4 H 1.092116 2.249567 2.241997 0.000000 5 H 1.092817 2.240182 2.246507 1.830526 0.000000 6 H 2.245813 1.092948 2.247429 3.140225 2.538374 7 H 2.248022 1.092556 2.247316 2.556376 3.132618 8 H 2.242471 2.244773 1.093203 2.536953 3.136751 9 H 2.248380 2.245268 1.093882 3.134772 2.551391 6 7 8 9 6 H 0.000000 7 H 1.829096 0.000000 8 H 3.135948 2.543475 0.000000 9 H 2.543599 3.133734 1.835738 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): 19.9802608 19.9393417 12.4799648 Leave Link 202 at Mon Mar 16 17:19:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.3186127742 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 Mon Mar 16 17:19:28 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 Mon Mar 16 17:19:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:19:31 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= -117.963467040775 Leave Link 401 at Mon Mar 16 17:19:32 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= -117.897616682790 DIIS: error= 8.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897616682790 IErMin= 1 ErrMin= 8.85D-04 ErrMax= 8.85D-04 EMaxC= 1.00D-01 BMatC= 5.21D-04 BMatP= 5.21D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.362 Goal= None Shift= 0.000 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=2.92D-04 MaxDP=6.41D-03 OVMax= 6.42D-03 Cycle 2 Pass 0 IDiag 1: E= -117.897837627217 Delta-E= -0.000220944427 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.897837627217 IErMin= 2 ErrMin= 2.50D-04 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 5.21D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: 0.115D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.114D-01 0.989D+00 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=5.82D-05 MaxDP=8.39D-04 DE=-2.21D-04 OVMax= 1.52D-03 Cycle 3 Pass 0 IDiag 1: E= -117.897836932843 Delta-E= 0.000000694373 Rises=F Damp=F DIIS: error= 3.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.897837627217 IErMin= 2 ErrMin= 2.50D-04 ErrMax= 3.03D-04 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 2.21D-05 IDIUse=3 WtCom= 3.65D-01 WtEn= 6.35D-01 Coeff-Com: -0.365D-01 0.553D+00 0.484D+00 Coeff-En: 0.000D+00 0.526D+00 0.474D+00 Coeff: -0.133D-01 0.536D+00 0.478D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=3.17D-05 MaxDP=5.06D-04 DE= 6.94D-07 OVMax= 7.64D-04 Cycle 4 Pass 0 IDiag 1: E= -117.897844447446 Delta-E= -0.000007514603 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897844447446 IErMin= 4 ErrMin= 1.99D-05 ErrMax= 1.99D-05 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 2.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-02 0.419D-01 0.857D-01 0.878D+00 Coeff: -0.538D-02 0.419D-01 0.857D-01 0.878D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=4.37D-05 DE=-7.51D-06 OVMax= 9.73D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.897844662150 Delta-E= -0.000000214704 Rises=F Damp=F DIIS: error= 7.29D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897844662150 IErMin= 1 ErrMin= 7.29D-06 ErrMax= 7.29D-06 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 3.56D-08 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=3.15D-06 MaxDP=4.37D-05 DE=-2.15D-07 OVMax= 5.57D-05 Cycle 6 Pass 1 IDiag 1: E= -117.897844666276 Delta-E= -0.000000004126 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.897844666276 IErMin= 1 ErrMin= 7.29D-06 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 3.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D+00 0.545D+00 Coeff: 0.455D+00 0.545D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=2.60D-05 DE=-4.13D-09 OVMax= 3.95D-05 Cycle 7 Pass 1 IDiag 1: E= -117.897844672567 Delta-E= -0.000000006291 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.897844672567 IErMin= 3 ErrMin= 2.89D-06 ErrMax= 2.89D-06 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-01 0.210D+00 0.812D+00 Coeff: -0.216D-01 0.210D+00 0.812D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=5.62D-06 DE=-6.29D-09 OVMax= 8.72D-06 Cycle 8 Pass 1 IDiag 1: E= -117.897844673103 Delta-E= -0.000000000536 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897844673103 IErMin= 4 ErrMin= 2.71D-07 ErrMax= 2.71D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 2.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.673D-01 0.276D+00 0.669D+00 Coeff: -0.119D-01 0.673D-01 0.276D+00 0.669D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=4.22D-07 DE=-5.36D-10 OVMax= 6.82D-07 Cycle 9 Pass 1 IDiag 1: E= -117.897844673108 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.897844673108 IErMin= 5 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 2.79D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-02 0.172D-01 0.713D-01 0.317D+00 0.598D+00 Coeff: -0.389D-02 0.172D-01 0.713D-01 0.317D+00 0.598D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.73D-07 DE=-4.04D-12 OVMax= 2.46D-07 Cycle 10 Pass 1 IDiag 1: E= -117.897844673108 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.63D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.897844673108 IErMin= 6 ErrMin= 1.63D-08 ErrMax= 1.63D-08 EMaxC= 1.00D-01 BMatC= 8.07D-14 BMatP= 2.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-04-0.111D-02-0.515D-02 0.246D-01 0.172D+00 0.810D+00 Coeff: -0.251D-04-0.111D-02-0.515D-02 0.246D-01 0.172D+00 0.810D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.94D-09 MaxDP=2.54D-08 DE=-2.27D-13 OVMax= 4.57D-08 SCF Done: E(UB+HF-LYP) = -117.897844673 A.U. after 10 cycles Convg = 0.1936D-08 -V/T = 2.0091 S**2 = 0.0000 KE= 1.168366384202D+02 PE=-4.227966276160D+02 EE= 1.127435317486D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 17:19:47 2009, MaxMem= 157286400 cpu: 13.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:19:48 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 Mon Mar 16 17:19:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:19:54 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.45357491D-04-2.75747601D-04-1.05028926D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168930 0.000427084 0.001076405 2 6 -0.000639850 0.000541844 -0.001042970 3 6 0.001272087 -0.000190701 0.001117361 4 1 0.000800784 -0.000143624 -0.000754556 5 1 -0.000404059 0.000525448 0.000273602 6 1 -0.000836289 -0.000085486 0.000411776 7 1 -0.000385839 -0.000163362 -0.000823651 8 1 0.000056639 -0.000225697 0.000136814 9 1 -0.000032404 -0.000685507 -0.000394781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272087 RMS 0.000615804 Leave Link 716 at Mon Mar 16 17:19:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002166966 RMS 0.000747340 Search for a local minimum. Step number 28 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 25 24 26 27 28 Trust test= 1.08D+00 RLast= 9.78D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00761 0.01663 0.02598 0.03136 0.04770 Eigenvalues --- 0.06060 0.06765 0.09158 0.09798 0.10574 Eigenvalues --- 0.12003 0.14511 0.24860 0.29873 0.31084 Eigenvalues --- 0.32156 0.35654 0.36090 0.36127 0.36660 Eigenvalues --- 2.298361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.06500215D-04. Quartic linear search produced a step of 0.07852. Iteration 1 RMS(Cart)= 0.00992346 RMS(Int)= 0.00009792 Iteration 2 RMS(Cart)= 0.00008756 RMS(Int)= 0.00004283 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85626 -0.00162 -0.00056 -0.00515 -0.00572 2.85055 R2 2.85570 -0.00112 -0.00074 -0.00427 -0.00501 2.85069 R3 2.06380 0.00057 0.00004 0.00281 0.00284 2.06664 R4 2.06512 0.00017 -0.00043 0.00028 -0.00015 2.06497 R5 2.06537 0.00002 -0.00023 -0.00078 -0.00100 2.06437 R6 2.06463 0.00036 -0.00038 0.00209 0.00171 2.06635 R7 2.06586 -0.00022 -0.00033 -0.00134 -0.00167 2.06418 R8 2.06714 -0.00066 -0.00012 -0.00212 -0.00224 2.06490 A1 1.04910 -0.00217 -0.00036 0.00072 0.00035 1.04945 A2 2.07097 -0.00035 0.00016 -0.01474 -0.01458 2.05639 A3 2.05562 0.00091 0.00041 0.00886 0.00928 2.06491 A4 2.05969 0.00057 0.00013 -0.00423 -0.00412 2.05557 A5 2.06577 0.00002 0.00048 -0.00132 -0.00083 2.06494 A6 1.98646 0.00011 -0.00058 0.00664 0.00608 1.99254 A7 2.06412 -0.00078 0.00019 -0.00641 -0.00626 2.05786 A8 2.06803 -0.00059 -0.00184 -0.00746 -0.00934 2.05869 A9 1.98327 0.00117 -0.00047 0.02416 0.02365 2.00691 A10 2.05907 -0.00002 0.00121 -0.00075 0.00034 2.05941 A11 2.06734 -0.00052 -0.00210 -0.01371 -0.01594 2.05141 A12 1.99219 0.00034 -0.00002 0.00086 0.00070 1.99289 D1 1.88507 -0.00044 0.00021 -0.00837 -0.00817 1.87689 D2 -1.88375 -0.00035 -0.00369 0.01723 0.01354 -1.87021 D3 -2.51929 -0.00044 0.00016 -0.00691 -0.00675 -2.52604 D4 -0.00493 -0.00035 -0.00374 0.01869 0.01497 0.01004 D5 -0.00774 0.00071 -0.00007 -0.00323 -0.00331 -0.01105 D6 2.50663 0.00080 -0.00397 0.02237 0.01841 2.52503 D7 1.88204 -0.00055 0.00079 0.01055 0.01132 1.89337 D8 -1.87835 -0.00076 -0.00077 -0.01195 -0.01269 -1.89104 D9 -0.01531 0.00092 0.00078 0.02632 0.02707 0.01176 D10 2.50748 0.00071 -0.00078 0.00382 0.00306 2.51054 D11 -2.52502 -0.00029 0.00094 0.02218 0.02309 -2.50193 D12 -0.00223 -0.00050 -0.00062 -0.00033 -0.00093 -0.00316 Item Value Threshold Converged? Maximum Force 0.002167 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.025789 0.001800 NO RMS Displacement 0.009942 0.001200 NO Predicted change in Energy=-5.519536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:19:57 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 -0.204157 -0.326153 0.001034 2 6 0 1.115735 0.390990 0.138864 3 6 0 -0.150508 1.177166 -0.112074 4 1 0 -0.380230 -0.900048 -0.913104 5 1 0 -0.652693 -0.762812 0.896700 6 1 0 1.562880 0.452275 1.133690 7 1 0 1.830582 0.311775 -0.684775 8 1 0 -0.300890 1.622872 -1.097918 9 1 0 -0.568460 1.760980 0.711615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508445 0.000000 3 C 1.508523 1.511428 0.000000 4 H 1.093621 2.238600 2.238133 0.000000 5 H 1.092736 2.243415 2.243508 1.835337 0.000000 6 H 2.238588 1.092416 2.238994 3.129508 2.537984 7 H 2.239967 1.093464 2.236427 2.531470 3.134080 8 H 2.239588 2.248108 1.092318 2.530924 3.129498 9 H 2.234674 2.245313 1.092697 3.123494 2.531971 6 7 8 9 6 H 0.000000 7 H 1.843427 0.000000 8 H 3.134328 2.536303 0.000000 9 H 2.536427 3.131374 1.834415 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): 20.0537045 19.9783544 12.5445700 Leave Link 202 at Mon Mar 16 17:19:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.4302962172 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 Mon Mar 16 17:19:59 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 Mon Mar 16 17:20:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:20:01 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= -117.964332617238 Leave Link 401 at Mon Mar 16 17:20:03 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= -117.897777381407 DIIS: error= 5.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897777381407 IErMin= 1 ErrMin= 5.55D-04 ErrMax= 5.55D-04 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-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=1.56D-04 MaxDP=1.53D-03 OVMax= 2.69D-03 Cycle 2 Pass 0 IDiag 1: E= -117.897835097048 Delta-E= -0.000057715641 Rises=F Damp=F DIIS: error= 7.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.897835097048 IErMin= 2 ErrMin= 7.66D-05 ErrMax= 7.66D-05 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 1.41D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.102D+01 Coeff: -0.176D-01 0.102D+01 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=3.60D-04 DE=-5.77D-05 OVMax= 6.34D-04 Cycle 3 Pass 0 IDiag 1: E= -117.897835218643 Delta-E= -0.000000121595 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.897835218643 IErMin= 2 ErrMin= 7.66D-05 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 3.55D-06 BMatP= 2.97D-06 IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01 Coeff-Com: -0.296D-01 0.546D+00 0.484D+00 Coeff-En: 0.000D+00 0.461D+00 0.539D+00 Coeff: -0.139D-01 0.501D+00 0.513D+00 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=2.39D-04 DE=-1.22D-07 OVMax= 3.46D-04 Cycle 4 Pass 0 IDiag 1: E= -117.897836110318 Delta-E= -0.000000891675 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897836110318 IErMin= 4 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 2.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-02 0.349D-01 0.167D+00 0.803D+00 Coeff: -0.471D-02 0.349D-01 0.167D+00 0.803D+00 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=4.30D-05 DE=-8.92D-07 OVMax= 6.64D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.897835337245 Delta-E= 0.000000773073 Rises=F Damp=F DIIS: error= 7.99D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897835337245 IErMin= 1 ErrMin= 7.99D-06 ErrMax= 7.99D-06 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=4.30D-05 DE= 7.73D-07 OVMax= 3.01D-05 Cycle 6 Pass 1 IDiag 1: E= -117.897835344697 Delta-E= -0.000000007451 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.897835344697 IErMin= 2 ErrMin= 3.37D-06 ErrMax= 3.37D-06 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D+00 0.826D+00 Coeff: 0.174D+00 0.826D+00 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=6.97D-07 MaxDP=1.24D-05 DE=-7.45D-09 OVMax= 2.00D-05 Cycle 7 Pass 1 IDiag 1: E= -117.897835345013 Delta-E= -0.000000000316 Rises=F Damp=F DIIS: error= 3.05D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.897835345013 IErMin= 3 ErrMin= 3.05D-06 ErrMax= 3.05D-06 EMaxC= 1.00D-01 BMatC= 2.65D-09 BMatP= 3.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.457D+00 0.558D+00 Coeff: -0.151D-01 0.457D+00 0.558D+00 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=6.80D-06 DE=-3.16D-10 OVMax= 9.73D-06 Cycle 8 Pass 1 IDiag 1: E= -117.897835345677 Delta-E= -0.000000000664 Rises=F Damp=F DIIS: error= 4.18D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897835345677 IErMin= 4 ErrMin= 4.18D-07 ErrMax= 4.18D-07 EMaxC= 1.00D-01 BMatC= 3.75D-11 BMatP= 2.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.157D+00 0.223D+00 0.632D+00 Coeff: -0.119D-01 0.157D+00 0.223D+00 0.632D+00 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=6.12D-07 DE=-6.64D-10 OVMax= 1.15D-06 Cycle 9 Pass 1 IDiag 1: E= -117.897835345687 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.34D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.897835345687 IErMin= 5 ErrMin= 5.34D-08 ErrMax= 5.34D-08 EMaxC= 1.00D-01 BMatC= 8.01D-13 BMatP= 3.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-02 0.275D-01 0.401D-01 0.174D+00 0.761D+00 Coeff: -0.277D-02 0.275D-01 0.401D-01 0.174D+00 0.761D+00 Gap= 0.360 Goal= None Shift= 0.000 Gap= 0.360 Goal= None Shift= 0.000 RMSDP=7.94D-09 MaxDP=1.24D-07 DE=-1.01D-11 OVMax= 1.68D-07 SCF Done: E(UB+HF-LYP) = -117.897835346 A.U. after 9 cycles Convg = 0.7939D-08 -V/T = 2.0090 S**2 = 0.0000 KE= 1.168502884529D+02 PE=-4.230305478053D+02 EE= 1.128521277894D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 17:20:16 2009, MaxMem= 157286400 cpu: 11.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:20:17 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 Mon Mar 16 17:20:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:20:23 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-3.48857623D-03-9.02897374D-04-3.60506409D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000851875 -0.002265039 -0.001776178 2 6 -0.000211484 0.001716298 -0.000778562 3 6 -0.001531747 0.000257285 0.001168359 4 1 -0.000023299 -0.000121547 0.000545857 5 1 0.000086580 0.000151810 0.000188901 6 1 0.000942134 -0.000104203 -0.000278214 7 1 0.000434417 -0.000477637 0.001177109 8 1 0.000577363 0.000219036 -0.000338554 9 1 0.000577911 0.000623996 0.000091283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002265039 RMS 0.000877083 Leave Link 716 at Mon Mar 16 17:20:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001573822 RMS 0.000560354 Search for a local minimum. Step number 29 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 25 24 26 27 29 28 Trust test=-1.69D-01 RLast= 6.17D-02 DXMaxT set to 1.06D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.53830. Iteration 1 RMS(Cart)= 0.00535743 RMS(Int)= 0.00002697 Iteration 2 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85055 0.00157 0.00308 0.00000 0.00308 2.85363 R2 2.85069 0.00101 0.00270 0.00000 0.00270 2.85339 R3 2.06664 -0.00039 -0.00153 0.00000 -0.00153 2.06511 R4 2.06497 0.00006 0.00008 0.00000 0.00008 2.06505 R5 2.06437 0.00013 0.00054 0.00000 0.00054 2.06491 R6 2.06635 -0.00057 -0.00092 0.00000 -0.00092 2.06542 R7 2.06418 0.00032 0.00090 0.00000 0.00090 2.06508 R8 2.06490 0.00018 0.00121 0.00000 0.00121 2.06610 A1 1.04945 -0.00046 -0.00019 0.00000 -0.00018 1.04927 A2 2.05639 0.00032 0.00785 0.00000 0.00785 2.06424 A3 2.06491 -0.00011 -0.00500 0.00000 -0.00500 2.05991 A4 2.05557 0.00063 0.00222 0.00000 0.00222 2.05779 A5 2.06494 -0.00033 0.00045 0.00000 0.00045 2.06539 A6 1.99254 -0.00013 -0.00327 0.00000 -0.00327 1.98927 A7 2.05786 0.00067 0.00337 0.00000 0.00337 2.06123 A8 2.05869 0.00031 0.00503 0.00000 0.00503 2.06372 A9 2.00691 -0.00113 -0.01273 0.00000 -0.01273 1.99419 A10 2.05941 -0.00002 -0.00018 0.00000 -0.00015 2.05926 A11 2.05141 0.00099 0.00858 0.00000 0.00861 2.06001 A12 1.99289 -0.00036 -0.00038 0.00000 -0.00034 1.99254 D1 1.87689 -0.00015 0.00440 0.00000 0.00440 1.88130 D2 -1.87021 -0.00079 -0.00729 0.00000 -0.00729 -1.87750 D3 -2.52604 0.00030 0.00363 0.00000 0.00363 -2.52241 D4 0.01004 -0.00034 -0.00806 0.00000 -0.00806 0.00198 D5 -0.01105 0.00037 0.00178 0.00000 0.00178 -0.00926 D6 2.52503 -0.00026 -0.00991 0.00000 -0.00991 2.51513 D7 1.89337 -0.00040 -0.00609 0.00000 -0.00609 1.88728 D8 -1.89104 0.00044 0.00683 0.00000 0.00683 -1.88422 D9 0.01176 -0.00034 -0.01457 0.00000 -0.01457 -0.00280 D10 2.51054 0.00050 -0.00165 0.00000 -0.00165 2.50889 D11 -2.50193 -0.00057 -0.01243 0.00000 -0.01242 -2.51436 D12 -0.00316 0.00026 0.00050 0.00000 0.00049 -0.00266 Item Value Threshold Converged? Maximum Force 0.001574 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.013883 0.001800 NO RMS Displacement 0.005357 0.001200 NO Predicted change in Energy=-2.562389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:20:26 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 -0.205520 -0.328170 -0.001232 2 6 0 1.114058 0.392561 0.138699 3 6 0 -0.154910 1.176848 -0.112165 4 1 0 -0.387577 -0.902337 -0.913056 5 1 0 -0.648234 -0.767559 0.896047 6 1 0 1.565410 0.451667 1.132070 7 1 0 1.835640 0.313697 -0.678427 8 1 0 -0.299843 1.623483 -1.098933 9 1 0 -0.566764 1.766855 0.711030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510073 0.000000 3 C 1.509949 1.512719 0.000000 4 H 1.092811 2.244517 2.240217 0.000000 5 H 1.092780 2.241680 2.245123 1.832746 0.000000 6 H 2.242480 1.092702 2.243548 3.135287 2.538197 7 H 2.244309 1.092975 2.242315 2.544893 3.133323 8 H 2.241159 2.246334 1.092795 2.534169 3.133433 9 H 2.242084 2.245308 1.093334 3.129592 2.542463 6 7 8 9 6 H 0.000000 7 H 1.835744 0.000000 8 H 3.135235 2.540208 0.000000 9 H 2.540307 3.132699 1.835148 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): 20.0136612 19.9574596 12.5096892 Leave Link 202 at Mon Mar 16 17:20:27 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 75.3699080397 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 Mon Mar 16 17:20:28 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 Mon Mar 16 17:20:29 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:20:30 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 Mon Mar 16 17:20:32 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= -117.897853023727 DIIS: error= 2.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897853023727 IErMin= 1 ErrMin= 2.80D-04 ErrMax= 2.80D-04 EMaxC= 1.00D-01 BMatC= 4.10D-05 BMatP= 4.10D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-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=8.44D-05 MaxDP=8.22D-04 OVMax= 1.56D-03 Cycle 2 Pass 1 IDiag 1: E= -117.897869814572 Delta-E= -0.000016790844 Rises=F Damp=F DIIS: error= 4.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.897869814572 IErMin= 2 ErrMin= 4.77D-05 ErrMax= 4.77D-05 EMaxC= 1.00D-01 BMatC= 8.70D-07 BMatP= 4.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.102D+01 Coeff: -0.170D-01 0.102D+01 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.95D-04 DE=-1.68D-05 OVMax= 3.48D-04 Cycle 3 Pass 1 IDiag 1: E= -117.897869849722 Delta-E= -0.000000035150 Rises=F Damp=F DIIS: error= 7.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.897869849722 IErMin= 2 ErrMin= 4.77D-05 ErrMax= 7.21D-05 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 8.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-01 0.545D+00 0.484D+00 Coeff: -0.295D-01 0.545D+00 0.484D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=6.10D-06 MaxDP=1.20D-04 DE=-3.52D-08 OVMax= 1.68D-04 Cycle 4 Pass 1 IDiag 1: E= -117.897870116626 Delta-E= -0.000000266904 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897870116626 IErMin= 4 ErrMin= 5.62D-06 ErrMax= 5.62D-06 EMaxC= 1.00D-01 BMatC= 8.91D-09 BMatP= 8.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-02 0.486D-01 0.106D+00 0.850D+00 Coeff: -0.474D-02 0.486D-01 0.106D+00 0.850D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=7.49D-07 MaxDP=1.36D-05 DE=-2.67D-07 OVMax= 2.28D-05 Cycle 5 Pass 1 IDiag 1: E= -117.897870118914 Delta-E= -0.000000002288 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.897870118914 IErMin= 5 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 9.81D-10 BMatP= 8.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-03-0.284D-02 0.227D-01 0.342D+00 0.639D+00 Coeff: -0.694D-03-0.284D-02 0.227D-01 0.342D+00 0.639D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=4.52D-06 DE=-2.29D-09 OVMax= 6.10D-06 Cycle 6 Pass 1 IDiag 1: E= -117.897870119143 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 7.82D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.897870119143 IErMin= 6 ErrMin= 7.82D-07 ErrMax= 7.82D-07 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 9.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-04-0.510D-02 0.671D-03 0.777D-01 0.300D+00 0.627D+00 Coeff: 0.472D-04-0.510D-02 0.671D-03 0.777D-01 0.300D+00 0.627D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=7.18D-08 MaxDP=1.34D-06 DE=-2.29D-10 OVMax= 1.96D-06 Cycle 7 Pass 1 IDiag 1: E= -117.897870119174 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.897870119174 IErMin= 7 ErrMin= 1.26D-07 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.646D-04-0.147D-02-0.148D-02 0.251D-02 0.545D-01 0.200D+00 Coeff-Com: 0.745D+00 Coeff: 0.646D-04-0.147D-02-0.148D-02 0.251D-02 0.545D-01 0.200D+00 Coeff: 0.745D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=1.60D-07 DE=-3.12D-11 OVMax= 2.98D-07 Cycle 8 Pass 1 IDiag 1: E= -117.897870119175 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.38D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.897870119175 IErMin= 8 ErrMin= 2.38D-08 ErrMax= 2.38D-08 EMaxC= 1.00D-01 BMatC= 8.73D-14 BMatP= 3.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-04-0.215D-03-0.448D-03-0.195D-02 0.482D-02 0.349D-01 Coeff-Com: 0.211D+00 0.752D+00 Coeff: 0.160D-04-0.215D-03-0.448D-03-0.195D-02 0.482D-02 0.349D-01 Coeff: 0.211D+00 0.752D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.77D-09 MaxDP=3.13D-08 DE=-1.05D-12 OVMax= 4.71D-08 SCF Done: E(UB+HF-LYP) = -117.897870119 A.U. after 8 cycles Convg = 0.2766D-08 -V/T = 2.0090 S**2 = 0.0000 KE= 1.168428968856D+02 PE=-4.229041254530D+02 EE= 1.127934504085D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 17:20:47 2009, MaxMem= 157286400 cpu: 13.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:20:48 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 Mon Mar 16 17:20:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:20:54 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.53425270D-03-5.55544545D-04-2.26873364D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304354 -0.000807781 -0.000240288 2 6 -0.000444518 0.001082935 -0.000923198 3 6 -0.000019416 0.000007629 0.001143851 4 1 0.000426687 -0.000130876 -0.000150825 5 1 -0.000177067 0.000353526 0.000233060 6 1 -0.000016485 -0.000092106 0.000086823 7 1 -0.000015481 -0.000307160 0.000105855 8 1 0.000298547 -0.000021360 -0.000080598 9 1 0.000252089 -0.000084809 -0.000174681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143851 RMS 0.000434032 Leave Link 716 at Mon Mar 16 17:20:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001394736 RMS 0.000381348 Search for a local minimum. Step number 30 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 25 24 26 27 29 28 30 Eigenvalues --- 0.00830 0.02230 0.03115 0.03613 0.04577 Eigenvalues --- 0.06085 0.06802 0.09494 0.10295 0.10882 Eigenvalues --- 0.12379 0.13785 0.27600 0.29869 0.31241 Eigenvalues --- 0.32028 0.35791 0.36089 0.36140 0.36587 Eigenvalues --- 2.230281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.62232359D-05. Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.00489427 RMS(Int)= 0.00002076 Iteration 2 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85363 -0.00015 0.00000 0.00142 0.00142 2.85504 R2 2.85339 -0.00015 0.00000 0.00184 0.00184 2.85523 R3 2.06511 0.00012 0.00000 0.00005 0.00005 2.06517 R4 2.06505 0.00012 0.00000 0.00001 0.00001 2.06506 R5 2.06491 0.00007 0.00000 0.00029 0.00029 2.06520 R6 2.06542 -0.00007 0.00000 -0.00022 -0.00022 2.06521 R7 2.06508 0.00003 0.00000 0.00014 0.00014 2.06523 R8 2.06610 -0.00027 0.00000 -0.00087 -0.00087 2.06524 A1 1.04927 -0.00139 0.00000 -0.00146 -0.00147 1.04780 A2 2.06424 -0.00004 0.00000 -0.00518 -0.00517 2.05907 A3 2.05991 0.00044 0.00000 -0.00024 -0.00025 2.05965 A4 2.05779 0.00060 0.00000 0.00363 0.00363 2.06142 A5 2.06539 -0.00013 0.00000 -0.00850 -0.00850 2.05689 A6 1.98927 0.00000 0.00000 0.00679 0.00679 1.99606 A7 2.06123 -0.00010 0.00000 0.00130 0.00129 2.06252 A8 2.06372 -0.00017 0.00000 -0.00506 -0.00508 2.05864 A9 1.99419 0.00011 0.00000 -0.00102 -0.00103 1.99316 A10 2.05926 -0.00003 0.00000 0.00355 0.00355 2.06280 A11 2.06001 0.00016 0.00000 -0.00055 -0.00056 2.05945 A12 1.99254 0.00002 0.00000 0.00069 0.00069 1.99323 D1 1.88130 -0.00031 0.00000 0.00224 0.00224 1.88354 D2 -1.87750 -0.00055 0.00000 -0.00615 -0.00614 -1.88364 D3 -2.52241 -0.00010 0.00000 0.00833 0.00833 -2.51408 D4 0.00198 -0.00034 0.00000 -0.00006 -0.00005 0.00192 D5 -0.00926 0.00056 0.00000 0.01298 0.01298 0.00371 D6 2.51513 0.00031 0.00000 0.00459 0.00459 2.51972 D7 1.88728 -0.00048 0.00000 -0.00649 -0.00650 1.88078 D8 -1.88422 -0.00021 0.00000 -0.00021 -0.00022 -1.88444 D9 -0.00280 0.00034 0.00000 0.00189 0.00189 -0.00091 D10 2.50889 0.00061 0.00000 0.00816 0.00817 2.51706 D11 -2.51436 -0.00042 0.00000 -0.00368 -0.00368 -2.51804 D12 -0.00266 -0.00015 0.00000 0.00259 0.00260 -0.00007 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.014027 0.001800 NO RMS Displacement 0.004898 0.001200 NO Predicted change in Energy=-1.312298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:20:57 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 -0.206018 -0.329644 -0.001915 2 6 0 1.112652 0.394400 0.137583 3 6 0 -0.156828 1.176526 -0.111070 4 1 0 -0.380154 -0.906572 -0.913577 5 1 0 -0.651686 -0.762058 0.897291 6 1 0 1.567005 0.452418 1.129817 7 1 0 1.832390 0.310063 -0.680468 8 1 0 -0.296414 1.627551 -1.096696 9 1 0 -0.568686 1.764362 0.713066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510824 0.000000 3 C 1.510921 1.511664 0.000000 4 H 1.092839 2.241860 2.243477 0.000000 5 H 1.092782 2.242195 2.240487 1.836807 0.000000 6 H 2.244114 1.092855 2.244044 3.132689 2.540001 7 H 2.241599 1.092860 2.243203 2.535723 3.131996 8 H 2.244399 2.242670 1.092871 2.542110 3.132480 9 H 2.242228 2.243852 1.092876 3.132954 2.534487 6 7 8 9 6 H 0.000000 7 H 1.835164 0.000000 8 H 3.132192 2.537879 0.000000 9 H 2.540877 3.134021 1.835234 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): 19.9944873 19.9720971 12.5120558 Leave Link 202 at Mon Mar 16 17:20:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.3686289314 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 Mon Mar 16 17:20:59 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 Mon Mar 16 17:21:01 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:21:02 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 Leave Link 401 at Mon Mar 16 17:21:03 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= -117.897863286017 DIIS: error= 3.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897863286017 IErMin= 1 ErrMin= 3.44D-04 ErrMax= 3.44D-04 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 3.18D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-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=7.04D-05 MaxDP=1.00D-03 OVMax= 1.78D-03 Cycle 2 Pass 1 IDiag 1: E= -117.897878050793 Delta-E= -0.000014764776 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.897878050793 IErMin= 2 ErrMin= 3.91D-05 ErrMax= 3.91D-05 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 3.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-01 0.105D+01 Coeff: -0.548D-01 0.105D+01 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=7.91D-06 MaxDP=8.24D-05 DE=-1.48D-05 OVMax= 2.22D-04 Cycle 3 Pass 1 IDiag 1: E= -117.897878189774 Delta-E= -0.000000138981 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.897878189774 IErMin= 3 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 3.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-01 0.472D+00 0.560D+00 Coeff: -0.311D-01 0.472D+00 0.560D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=4.69D-05 DE=-1.39D-07 OVMax= 8.70D-05 Cycle 4 Pass 1 IDiag 1: E= -117.897878231020 Delta-E= -0.000000041245 Rises=F Damp=F DIIS: error= 7.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897878231020 IErMin= 4 ErrMin= 7.23D-06 ErrMax= 7.23D-06 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-02 0.338D-01 0.233D+00 0.738D+00 Coeff: -0.434D-02 0.338D-01 0.233D+00 0.738D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=8.21D-07 MaxDP=1.35D-05 DE=-4.12D-08 OVMax= 2.43D-05 Cycle 5 Pass 1 IDiag 1: E= -117.897878235026 Delta-E= -0.000000004007 Rises=F Damp=F DIIS: error= 6.25D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.897878235026 IErMin= 5 ErrMin= 6.25D-07 ErrMax= 6.25D-07 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-04-0.938D-02 0.349D-01 0.184D+00 0.790D+00 Coeff: -0.289D-04-0.938D-02 0.349D-01 0.184D+00 0.790D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.18D-06 DE=-4.01D-09 OVMax= 3.09D-06 Cycle 6 Pass 1 IDiag 1: E= -117.897878235082 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.897878235082 IErMin= 6 ErrMin= 4.24D-07 ErrMax= 4.24D-07 EMaxC= 1.00D-01 BMatC= 5.41D-11 BMatP= 2.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03-0.596D-02 0.715D-02 0.594D-01 0.393D+00 0.546D+00 Coeff: 0.166D-03-0.596D-02 0.715D-02 0.594D-01 0.393D+00 0.546D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=4.80D-08 MaxDP=8.77D-07 DE=-5.57D-11 OVMax= 1.12D-06 Cycle 7 Pass 1 IDiag 1: E= -117.897878235096 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 6.79D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.897878235096 IErMin= 7 ErrMin= 6.79D-08 ErrMax= 6.79D-08 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 5.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-04-0.763D-03-0.114D-02-0.273D-03 0.375D-01 0.162D+00 Coeff-Com: 0.802D+00 Coeff: 0.493D-04-0.763D-03-0.114D-02-0.273D-03 0.375D-01 0.162D+00 Coeff: 0.802D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=8.43D-09 MaxDP=1.15D-07 DE=-1.42D-11 OVMax= 1.68D-07 SCF Done: E(UB+HF-LYP) = -117.897878235 A.U. after 7 cycles Convg = 0.8426D-08 -V/T = 2.0090 S**2 = 0.0000 KE= 1.168427561512D+02 PE=-4.229018346649D+02 EE= 1.127925713472D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 17:21:16 2009, MaxMem= 157286400 cpu: 12.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:21:17 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 Mon Mar 16 17:21:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:21:24 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 2.34354109D-05-2.65469081D-04 4.04853060D-05 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056659 0.000312032 0.000075664 2 6 -0.000268851 0.000216818 0.000054613 3 6 0.000514718 -0.000153008 -0.000138577 4 1 -0.000160142 -0.000034451 0.000078015 5 1 -0.000020945 -0.000254120 -0.000085306 6 1 -0.000070753 -0.000073592 0.000052473 7 1 0.000001708 0.000110293 -0.000015171 8 1 -0.000147018 -0.000117660 -0.000045216 9 1 0.000094624 -0.000006313 0.000023505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514718 RMS 0.000162612 Leave Link 716 at Mon Mar 16 17:21:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000759286 RMS 0.000209060 Search for a local minimum. Step number 31 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 25 24 26 27 29 28 30 31 Trust test= 6.18D-01 RLast= 2.54D-02 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00868 0.02188 0.03073 0.03764 0.05320 Eigenvalues --- 0.06057 0.06787 0.09841 0.10591 0.11884 Eigenvalues --- 0.12374 0.14253 0.27648 0.29870 0.31230 Eigenvalues --- 0.31996 0.35706 0.36026 0.36131 0.36562 Eigenvalues --- 2.053311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.57514479D-06. Quartic linear search produced a step of -0.27590. Iteration 1 RMS(Cart)= 0.00203480 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85504 -0.00016 -0.00039 0.00041 0.00002 2.85506 R2 2.85523 -0.00025 -0.00051 0.00013 -0.00038 2.85485 R3 2.06517 -0.00002 -0.00001 0.00011 0.00010 2.06527 R4 2.06506 0.00004 0.00000 0.00017 0.00017 2.06523 R5 2.06520 0.00002 -0.00008 0.00016 0.00008 2.06527 R6 2.06521 0.00000 0.00006 -0.00017 -0.00011 2.06510 R7 2.06523 0.00001 -0.00004 0.00008 0.00004 2.06527 R8 2.06524 -0.00002 0.00024 -0.00033 -0.00009 2.06514 A1 1.04780 -0.00076 0.00040 -0.00092 -0.00052 1.04729 A2 2.05907 0.00033 0.00143 -0.00068 0.00074 2.05981 A3 2.05965 0.00014 0.00007 0.00176 0.00183 2.06148 A4 2.06142 0.00008 -0.00100 -0.00009 -0.00109 2.06033 A5 2.05689 0.00039 0.00234 0.00154 0.00388 2.06078 A6 1.99606 -0.00028 -0.00187 -0.00119 -0.00306 1.99300 A7 2.06252 -0.00020 -0.00035 -0.00148 -0.00183 2.06069 A8 2.05864 0.00017 0.00140 -0.00029 0.00111 2.05975 A9 1.99316 0.00004 0.00028 -0.00039 -0.00010 1.99306 A10 2.06280 -0.00022 -0.00098 -0.00136 -0.00233 2.06047 A11 2.05945 0.00008 0.00015 0.00036 0.00051 2.05997 A12 1.99323 0.00009 -0.00019 0.00032 0.00013 1.99336 D1 1.88354 0.00017 -0.00062 0.00172 0.00110 1.88464 D2 -1.88364 0.00020 0.00170 -0.00198 -0.00029 -1.88393 D3 -2.51408 -0.00016 -0.00230 0.00156 -0.00074 -2.51482 D4 0.00192 -0.00013 0.00001 -0.00214 -0.00213 -0.00020 D5 0.00371 0.00004 -0.00358 0.00096 -0.00262 0.00109 D6 2.51972 0.00008 -0.00127 -0.00274 -0.00401 2.51571 D7 1.88078 0.00022 0.00179 0.00193 0.00373 1.88451 D8 -1.88444 0.00016 0.00006 0.00093 0.00099 -1.88344 D9 -0.00091 0.00014 -0.00052 0.00307 0.00254 0.00163 D10 2.51706 0.00008 -0.00225 0.00206 -0.00019 2.51687 D11 -2.51804 -0.00007 0.00102 0.00305 0.00407 -2.51397 D12 -0.00007 -0.00012 -0.00072 0.00205 0.00133 0.00126 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.004878 0.001800 NO RMS Displacement 0.002035 0.001200 NO Predicted change in Energy=-2.666477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:21:26 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 -0.205890 -0.328959 -0.001453 2 6 0 1.112808 0.395121 0.137703 3 6 0 -0.155878 1.176932 -0.111294 4 1 0 -0.381460 -0.905183 -0.913349 5 1 0 -0.651434 -0.764639 0.896344 6 1 0 1.566122 0.451723 1.130538 7 1 0 1.833423 0.310803 -0.679504 8 1 0 -0.298959 1.625418 -1.097603 9 1 0 -0.566471 1.765828 0.712650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510835 0.000000 3 C 1.510720 1.510892 0.000000 4 H 1.092892 2.242396 2.242629 0.000000 5 H 1.092871 2.243464 2.242902 1.835109 0.000000 6 H 2.242966 1.092895 2.243516 3.132371 2.540067 7 H 2.242286 1.092805 2.242847 2.537521 3.132792 8 H 2.242720 2.243368 1.092893 2.538641 3.132481 9 H 2.242341 2.242628 1.092826 3.132475 2.538548 6 7 8 9 6 H 0.000000 7 H 1.835091 0.000000 8 H 3.133800 2.539699 0.000000 9 H 2.539578 3.132839 1.835291 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): 19.9922748 19.9844565 12.5140947 Leave Link 202 at Mon Mar 16 17:21:28 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 75.3764359140 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 Mon Mar 16 17:21:29 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 Mon Mar 16 17:21:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:21:31 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 Mon Mar 16 17:21:32 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= -117.897877986532 DIIS: error= 1.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897877986532 IErMin= 1 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 5.35D-06 BMatP= 5.35D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-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=3.08D-05 MaxDP=4.59D-04 OVMax= 7.01D-04 Cycle 2 Pass 1 IDiag 1: E= -117.897880503789 Delta-E= -0.000002517257 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.897880503789 IErMin= 2 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 5.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-01 0.103D+01 Coeff: -0.251D-01 0.103D+01 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=7.10D-05 DE=-2.52D-06 OVMax= 1.25D-04 Cycle 3 Pass 1 IDiag 1: E= -117.897880510955 Delta-E= -0.000000007166 Rises=F Damp=F DIIS: error= 2.70D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.897880510955 IErMin= 2 ErrMin= 2.03D-05 ErrMax= 2.70D-05 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-01 0.561D+00 0.478D+00 Coeff: -0.391D-01 0.561D+00 0.478D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=4.09D-05 DE=-7.17D-09 OVMax= 7.49D-05 Cycle 4 Pass 1 IDiag 1: E= -117.897880556510 Delta-E= -0.000000045555 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.897880556510 IErMin= 4 ErrMin= 2.16D-06 ErrMax= 2.16D-06 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-02 0.495D-01 0.966D-01 0.859D+00 Coeff: -0.555D-02 0.495D-01 0.966D-01 0.859D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=4.09D-06 DE=-4.56D-08 OVMax= 8.61D-06 Cycle 5 Pass 1 IDiag 1: E= -117.897880556834 Delta-E= -0.000000000324 Rises=F Damp=F DIIS: error= 6.91D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.897880556834 IErMin= 5 ErrMin= 6.91D-07 ErrMax= 6.91D-07 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-03-0.425D-02 0.158D-01 0.319D+00 0.671D+00 Coeff: -0.600D-03-0.425D-02 0.158D-01 0.319D+00 0.671D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=9.20D-08 MaxDP=1.65D-06 DE=-3.24D-10 OVMax= 2.21D-06 Cycle 6 Pass 1 IDiag 1: E= -117.897880556862 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.897880556862 IErMin= 6 ErrMin= 3.71D-07 ErrMax= 3.71D-07 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.727D-02-0.224D-02 0.726D-01 0.341D+00 0.595D+00 Coeff: 0.255D-03-0.727D-02-0.224D-02 0.726D-01 0.341D+00 0.595D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=5.49D-07 DE=-2.81D-11 OVMax= 6.33D-07 Cycle 7 Pass 1 IDiag 1: E= -117.897880556868 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.36D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.897880556868 IErMin= 7 ErrMin= 1.36D-08 ErrMax= 1.36D-08 EMaxC= 1.00D-01 BMatC= 6.06D-14 BMatP= 2.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-04-0.710D-03-0.655D-03-0.513D-04 0.247D-01 0.784D-01 Coeff-Com: 0.898D+00 Coeff: 0.482D-04-0.710D-03-0.655D-03-0.513D-04 0.247D-01 0.784D-01 Coeff: 0.898D+00 Gap= 0.361 Goal= None Shift= 0.000 Gap= 0.361 Goal= None Shift= 0.000 RMSDP=2.41D-09 MaxDP=1.77D-08 DE=-6.03D-12 OVMax= 4.95D-08 SCF Done: E(UB+HF-LYP) = -117.897880557 A.U. after 7 cycles Convg = 0.2412D-08 -V/T = 2.0090 S**2 = 0.0000 KE= 1.168437884180D+02 PE=-4.229179803535D+02 EE= 1.127998754646D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 17:21:46 2009, MaxMem= 157286400 cpu: 12.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Mon Mar 16 17:21:47 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 Mon Mar 16 17:21:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first 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 Mon Mar 16 17:21:53 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.96801579D-04-2.77739222D-04-3.67214123D-05 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054854 -0.000093076 -0.000075265 2 6 -0.000003992 -0.000079896 -0.000008684 3 6 0.000002538 -0.000015089 0.000058229 4 1 -0.000021887 0.000026953 -0.000003600 5 1 0.000053388 0.000039817 0.000047638 6 1 -0.000061896 0.000070085 0.000010652 7 1 0.000022076 0.000030825 -0.000051292 8 1 0.000065243 -0.000006281 0.000000566 9 1 -0.000000616 0.000026661 0.000021756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093076 RMS 0.000044624 Leave Link 716 at Mon Mar 16 17:21:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000167183 RMS 0.000047618 Search for a local minimum. Step number 32 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 25 24 26 27 29 28 30 31 32 Trust test= 8.71D-01 RLast= 1.05D-02 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00929 0.02312 0.03499 0.03794 0.05677 Eigenvalues --- 0.06143 0.06886 0.09853 0.10653 0.11590 Eigenvalues --- 0.12298 0.14206 0.27483 0.29868 0.31238 Eigenvalues --- 0.31900 0.35874 0.36098 0.36156 0.36534 Eigenvalues --- 1.873871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.97399310D-07. Quartic linear search produced a step of -0.11465. Iteration 1 RMS(Cart)= 0.00058410 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85506 -0.00003 0.00000 -0.00003 -0.00003 2.85503 R2 2.85485 0.00000 0.00004 -0.00005 -0.00001 2.85483 R3 2.06527 -0.00001 -0.00001 -0.00007 -0.00008 2.06518 R4 2.06523 0.00000 -0.00002 0.00008 0.00006 2.06528 R5 2.06527 -0.00001 -0.00001 -0.00003 -0.00004 2.06524 R6 2.06510 0.00005 0.00001 0.00009 0.00010 2.06520 R7 2.06527 -0.00001 0.00000 -0.00002 -0.00003 2.06524 R8 2.06514 0.00003 0.00001 0.00004 0.00005 2.06519 A1 1.04729 -0.00017 0.00006 0.00002 0.00008 1.04737 A2 2.05981 0.00005 -0.00009 0.00095 0.00086 2.06068 A3 2.06148 0.00000 -0.00021 -0.00097 -0.00118 2.06030 A4 2.06033 0.00005 0.00013 0.00030 0.00043 2.06076 A5 2.06078 0.00000 -0.00045 -0.00026 -0.00071 2.06007 A6 1.99300 0.00001 0.00035 -0.00002 0.00033 1.99332 A7 2.06069 -0.00002 0.00021 -0.00048 -0.00027 2.06042 A8 2.05975 0.00004 -0.00013 0.00063 0.00050 2.06025 A9 1.99306 0.00002 0.00001 0.00053 0.00054 1.99359 A10 2.06047 0.00000 0.00027 -0.00028 -0.00002 2.06045 A11 2.05997 0.00002 -0.00006 0.00024 0.00018 2.06015 A12 1.99336 0.00000 -0.00002 0.00011 0.00010 1.99346 D1 1.88464 -0.00007 -0.00013 -0.00073 -0.00085 1.88379 D2 -1.88393 0.00000 0.00003 0.00058 0.00061 -1.88332 D3 -2.51482 -0.00009 0.00008 -0.00076 -0.00068 -2.51549 D4 -0.00020 -0.00002 0.00024 0.00054 0.00078 0.00058 D5 0.00109 0.00000 0.00030 -0.00084 -0.00054 0.00056 D6 2.51571 0.00007 0.00046 0.00046 0.00092 2.51663 D7 1.88451 -0.00003 -0.00043 -0.00019 -0.00062 1.88389 D8 -1.88344 0.00001 -0.00011 -0.00004 -0.00015 -1.88359 D9 0.00163 0.00000 -0.00029 -0.00122 -0.00151 0.00012 D10 2.51687 0.00004 0.00002 -0.00107 -0.00104 2.51582 D11 -2.51397 -0.00009 -0.00047 -0.00124 -0.00171 -2.51568 D12 0.00126 -0.00005 -0.00015 -0.00109 -0.00124 0.00002 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001532 0.001800 YES RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-2.384861D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5108 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5107 -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) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,3) 60.005 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 118.0185 -DE/DX = 0.0 ! ! A3 A(2,1,5) 118.1142 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.0482 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 118.0738 -DE/DX = 0.0 ! ! A6 A(4,1,5) 114.1903 -DE/DX = 0.0 ! ! A7 A(1,2,6) 118.0686 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.015 -DE/DX = 0.0 ! ! A9 A(6,2,7) 114.1937 -DE/DX = 0.0 ! ! A10 A(1,3,8) 118.0562 -DE/DX = 0.0 ! ! A11 A(1,3,9) 118.0275 -DE/DX = 0.0 ! ! A12 A(8,3,9) 114.2114 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 107.9819 -DE/DX = -0.0001 ! ! D2 D(3,1,2,7) -107.9413 -DE/DX = 0.0 ! ! D3 D(4,1,2,6) -144.0883 -DE/DX = -0.0001 ! ! D4 D(4,1,2,7) -0.0115 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 0.0625 -DE/DX = 0.0 ! ! D6 D(5,1,2,7) 144.1394 -DE/DX = 0.0001 ! ! D7 D(2,1,3,8) 107.9744 -DE/DX = 0.0 ! ! D8 D(2,1,3,9) -107.9134 -DE/DX = 0.0 ! ! D9 D(4,1,3,8) 0.0935 -DE/DX = 0.0 ! ! D10 D(4,1,3,9) 144.2058 -DE/DX = 0.0 ! ! D11 D(5,1,3,8) -144.0398 -DE/DX = -0.0001 ! ! D12 D(5,1,3,9) 0.0724 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 7 1.315 Angstoms. Leave Link 103 at Mon Mar 16 17:21:56 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 -0.205890 -0.328959 -0.001453 2 6 0 1.112808 0.395121 0.137703 3 6 0 -0.155878 1.176932 -0.111294 4 1 0 -0.381460 -0.905183 -0.913349 5 1 0 -0.651434 -0.764639 0.896344 6 1 0 1.566122 0.451723 1.130538 7 1 0 1.833423 0.310803 -0.679504 8 1 0 -0.298959 1.625418 -1.097603 9 1 0 -0.566471 1.765828 0.712650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510835 0.000000 3 C 1.510720 1.510892 0.000000 4 H 1.092892 2.242396 2.242629 0.000000 5 H 1.092871 2.243464 2.242902 1.835109 0.000000 6 H 2.242966 1.092895 2.243516 3.132371 2.540067 7 H 2.242286 1.092805 2.242847 2.537521 3.132792 8 H 2.242720 2.243368 1.092893 2.538641 3.132481 9 H 2.242341 2.242628 1.092826 3.132475 2.538548 6 7 8 9 6 H 0.000000 7 H 1.835091 0.000000 8 H 3.133800 2.539699 0.000000 9 H 2.539578 3.132839 1.835291 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): 19.9922748 19.9844565 12.5140947 Leave Link 202 at Mon Mar 16 17:21:57 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 -- -10.18757 -10.18729 -10.18725 -0.84673 -0.59343 Alpha occ. eigenvalues -- -0.59335 -0.48865 -0.46206 -0.36002 -0.35994 Alpha occ. eigenvalues -- -0.29350 -0.29342 Alpha virt. eigenvalues -- 0.06749 0.07764 0.11080 0.11088 0.14325 Alpha virt. eigenvalues -- 0.18065 0.18070 0.24434 0.24436 0.38091 Alpha virt. eigenvalues -- 0.39246 0.47878 0.47894 0.52868 0.55891 Alpha virt. eigenvalues -- 0.55900 0.61673 0.63600 0.63632 0.65878 Alpha virt. eigenvalues -- 0.66281 0.66303 0.68115 0.68115 0.79752 Alpha virt. eigenvalues -- 1.13294 1.17171 1.17185 1.19005 1.19035 Alpha virt. eigenvalues -- 1.19201 1.43563 1.45851 1.45880 1.55630 Alpha virt. eigenvalues -- 1.55637 1.58010 1.58028 1.60516 1.71623 Alpha virt. eigenvalues -- 1.72003 1.72530 1.72560 1.78190 1.78200 Alpha virt. eigenvalues -- 1.92341 1.92362 2.07609 2.08864 2.08931 Alpha virt. eigenvalues -- 2.08946 2.28904 2.28920 2.31039 2.35789 Alpha virt. eigenvalues -- 2.42028 2.56948 2.57003 2.75905 2.75943 Beta occ. eigenvalues -- -10.18757 -10.18729 -10.18725 -0.84673 -0.59343 Beta occ. eigenvalues -- -0.59335 -0.48865 -0.46206 -0.36002 -0.35994 Beta occ. eigenvalues -- -0.29350 -0.29342 Beta virt. eigenvalues -- 0.06749 0.07764 0.11080 0.11088 0.14325 Beta virt. eigenvalues -- 0.18065 0.18070 0.24434 0.24436 0.38091 Beta virt. eigenvalues -- 0.39246 0.47878 0.47894 0.52868 0.55891 Beta virt. eigenvalues -- 0.55900 0.61673 0.63600 0.63632 0.65878 Beta virt. eigenvalues -- 0.66281 0.66303 0.68115 0.68115 0.79752 Beta virt. eigenvalues -- 1.13294 1.17171 1.17185 1.19005 1.19035 Beta virt. eigenvalues -- 1.19201 1.43563 1.45851 1.45880 1.55630 Beta virt. eigenvalues -- 1.55637 1.58010 1.58028 1.60516 1.71623 Beta virt. eigenvalues -- 1.72003 1.72530 1.72560 1.78190 1.78200 Beta virt. eigenvalues -- 1.92341 1.92362 2.07609 2.08864 2.08931 Beta virt. eigenvalues -- 2.08946 2.28904 2.28920 2.31039 2.35789 Beta virt. eigenvalues -- 2.42028 2.56948 2.57003 2.75905 2.75943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.630768 0.346653 0.346707 0.388577 0.388658 -0.014400 2 C 0.346653 4.630622 0.346778 -0.014315 -0.014361 0.388639 3 C 0.346707 0.346778 4.630523 -0.014339 -0.014348 -0.014290 4 H 0.388577 -0.014315 -0.014339 0.675711 -0.045624 0.004483 5 H 0.388658 -0.014361 -0.014348 -0.045624 0.675637 -0.010428 6 H -0.014400 0.388639 -0.014290 0.004483 -0.010428 0.675589 7 H -0.014284 0.388576 -0.014342 -0.010465 0.004481 -0.045626 8 H -0.014364 -0.014306 0.388609 -0.010455 0.004481 0.004475 9 H -0.014328 -0.014325 0.388573 0.004488 -0.010451 -0.010437 7 8 9 1 C -0.014284 -0.014364 -0.014328 2 C 0.388576 -0.014306 -0.014325 3 C -0.014342 0.388609 0.388573 4 H -0.010465 -0.010455 0.004488 5 H 0.004481 0.004481 -0.010451 6 H -0.045626 0.004475 -0.010437 7 H 0.675653 -0.010440 0.004485 8 H -0.010440 0.675629 -0.045617 9 H 0.004485 -0.045617 0.675638 Mulliken atomic charges: 1 1 C -0.043986 2 C -0.043961 3 C -0.043871 4 H 0.021938 5 H 0.021956 6 H 0.021996 7 H 0.021962 8 H 0.021990 9 H 0.021976 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000092 2 C -0.000003 3 C 0.000095 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 Electronic spatial extent (au): = 177.5145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0007 Z= -0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6021 YY= -20.6401 ZZ= -18.5317 XY= -0.0278 XZ= -0.3138 YZ= 0.1645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6774 YY= -0.7155 ZZ= 1.3929 XY= -0.0278 XZ= -0.3138 YZ= 0.1645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6477 YYY= -25.5296 ZZZ= -0.4604 XYY= -7.0471 XXY= -8.7158 XXZ= -0.0415 XZZ= -4.6114 YZZ= -7.6342 YYZ= -0.3201 XYZ= 0.0333 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.8783 YYYY= -108.8986 ZZZZ= -41.5167 XXXY= -6.1088 XXXZ= -4.1371 YYYX= -9.0362 YYYZ= 1.7242 ZZZX= -2.8219 ZZZY= 1.2312 XXYY= -35.0421 XXZZ= -21.0803 YYZZ= -23.0773 XXYZ= 0.7688 YYXZ= -1.4456 ZZXY= -1.8925 N-N= 7.537643591401D+01 E-N=-4.229179794091D+02 KE= 1.168437884180D+02 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 Mon Mar 16 17:21:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-50-4-1\FOpt\UB3LYP\CC-pVDZ\C3H6\ALASORO\16-Mar-2009\0\\#p opt=readfc guess=read freq geom=check ub3lyp/cc-pvdz nosymm\\stabilit e de la fonction donde et reopt\\0,1\C,-0.2058904694,-0.3289585183,-0. 001453455\C,1.1128083081,0.3951212023,0.1377030033\C,-0.1558782474,1.1 769323239,-0.1112942241\H,-0.3814600772,-0.9051831598,-0.9133487414\H, -0.6514341332,-0.7646392995,0.8963435861\H,1.5661222701,0.451723024,1. 1305383921\H,1.8334229477,0.3108034319,-0.6795037062\H,-0.2989591173,1 .625418202,-1.0976026592\H,-0.5664708013,1.7658276336,0.7126503744\\Ve rsion=EM64L-G03RevE.01\HF=-117.8978806\S2=0.\S2-1=0.\S2A=0.\RMSD=2.412 e-09\RMSF=4.462e-05\Thermal=0.\Dipole=-0.0001968,-0.0002777,-0.0000367 \PG=C01 [X(C3H6)]\\@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Leave Link 9999 at Mon Mar 16 17:21:59 2009, MaxMem= 157286400 cpu: 0.0 Job cpu time: 0 days 0 hours 17 minutes 3.6 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 16 17:21:59 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 ----------------------------------------------------------------- 1/10=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; 1/10=4,30=1,46=1/3; 99//99; Leave Link 1 at Mon Mar 16 17:22:00 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_intchk2.chk Charge = 0 Multiplicity = 1 C,0,-0.2058904694,-0.3289585183,-0.001453455 C,0,1.1128083081,0.3951212023,0.1377030033 C,0,-0.1558782474,1.1769323239,-0.1112942241 H,0,-0.3814600772,-0.9051831598,-0.9133487414 H,0,-0.6514341332,-0.7646392995,0.8963435861 H,0,1.5661222701,0.451723024,1.1305383921 H,0,1.8334229477,0.3108034319,-0.6795037062 H,0,-0.2989591173,1.625418202,-1.0976026592 H,0,-0.5664708013,1.7658276336,0.7126503744 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 Mon Mar 16 17:22:01 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) 1.5108 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5107 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) 1.0928 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0929 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0928 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 60.005 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.0185 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 118.1142 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.0482 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 118.0738 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 114.1903 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 118.0686 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 118.015 calculate D2E/DX2 analytically ! ! A9 A(6,2,7) 114.1937 calculate D2E/DX2 analytically ! ! A10 A(1,3,8) 118.0562 calculate D2E/DX2 analytically ! ! A11 A(1,3,9) 118.0275 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 114.2114 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) 107.9819 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -107.9413 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,6) -144.0883 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,7) -0.0115 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) 0.0625 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,7) 144.1394 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,8) 107.9744 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,9) -107.9134 calculate D2E/DX2 analytically ! ! D9 D(4,1,3,8) 0.0935 calculate D2E/DX2 analytically ! ! D10 D(4,1,3,9) 144.2058 calculate D2E/DX2 analytically ! ! D11 D(5,1,3,8) -144.0398 calculate D2E/DX2 analytically ! ! D12 D(5,1,3,9) 0.0724 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 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 Mon Mar 16 17:22:02 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 -0.205890 -0.328959 -0.001453 2 6 0 1.112808 0.395121 0.137703 3 6 0 -0.155878 1.176932 -0.111294 4 1 0 -0.381460 -0.905183 -0.913349 5 1 0 -0.651434 -0.764639 0.896344 6 1 0 1.566122 0.451723 1.130538 7 1 0 1.833423 0.310803 -0.679504 8 1 0 -0.298959 1.625418 -1.097603 9 1 0 -0.566471 1.765828 0.712650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510835 0.000000 3 C 1.510720 1.510892 0.000000 4 H 1.092892 2.242396 2.242629 0.000000 5 H 1.092871 2.243464 2.242902 1.835109 0.000000 6 H 2.242966 1.092895 2.243516 3.132371 2.540067 7 H 2.242286 1.092805 2.242847 2.537521 3.132792 8 H 2.242720 2.243368 1.092893 2.538641 3.132481 9 H 2.242341 2.242628 1.092826 3.132475 2.538548 6 7 8 9 6 H 0.000000 7 H 1.835091 0.000000 8 H 3.133800 2.539699 0.000000 9 H 2.539578 3.132839 1.835291 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): 19.9922748 19.9844565 12.5140947 Leave Link 202 at Mon Mar 16 17:22:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.3764359140 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 Mon Mar 16 17:22:04 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= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Mon Mar 16 17:22:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 16 17:22:07 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_intchk2.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.0000 Leave Link 401 at Mon Mar 16 17:22:08 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= -117.897880556868 DIIS: error= 3.14D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.897880556868 IErMin= 1 ErrMin= 3.14D-09 ErrMax= 3.14D-09 EMaxC= 1.00D-01 BMatC= 1.70D-15 BMatP= 1.70D-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=4.93D-10 MaxDP=5.09D-09 OVMax= 1.15D-08 SCF Done: E(UB+HF-LYP) = -117.897880557 A.U. after 1 cycles Convg = 0.4934D-09 -V/T = 2.0090 S**2 = 0.0000 KE= 1.168437884755D+02 PE=-4.229179794666D+02 EE= 1.127998745202D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 16 17:22:11 2009, MaxMem= 157286400 cpu: 2.2 (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 Mon Mar 16 17:22:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Leave Link 1101 at Mon Mar 16 17:22:14 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 Mon Mar 16 17:22:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 157286326. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Mon Mar 16 17:23:13 2009, MaxMem= 157286400 cpu: 56.8 (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. 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 31.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Mon Mar 16 17:24:01 2009, MaxMem= 157286400 cpu: 47.2 (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 -- -10.18757 -10.18729 -10.18725 -0.84673 -0.59343 Alpha occ. eigenvalues -- -0.59335 -0.48865 -0.46206 -0.36002 -0.35994 Alpha occ. eigenvalues -- -0.29350 -0.29342 Alpha virt. eigenvalues -- 0.06749 0.07764 0.11080 0.11088 0.14325 Alpha virt. eigenvalues -- 0.18065 0.18070 0.24434 0.24436 0.38091 Alpha virt. eigenvalues -- 0.39246 0.47878 0.47894 0.52868 0.55891 Alpha virt. eigenvalues -- 0.55900 0.61673 0.63600 0.63632 0.65878 Alpha virt. eigenvalues -- 0.66281 0.66303 0.68115 0.68115 0.79752 Alpha virt. eigenvalues -- 1.13294 1.17171 1.17185 1.19005 1.19035 Alpha virt. eigenvalues -- 1.19201 1.43563 1.45851 1.45880 1.55630 Alpha virt. eigenvalues -- 1.55637 1.58010 1.58028 1.60516 1.71623 Alpha virt. eigenvalues -- 1.72003 1.72530 1.72560 1.78190 1.78200 Alpha virt. eigenvalues -- 1.92341 1.92362 2.07609 2.08864 2.08931 Alpha virt. eigenvalues -- 2.08946 2.28904 2.28920 2.31039 2.35789 Alpha virt. eigenvalues -- 2.42028 2.56948 2.57003 2.75905 2.75943 Beta occ. eigenvalues -- -10.18757 -10.18729 -10.18725 -0.84673 -0.59343 Beta occ. eigenvalues -- -0.59335 -0.48865 -0.46206 -0.36002 -0.35994 Beta occ. eigenvalues -- -0.29350 -0.29342 Beta virt. eigenvalues -- 0.06749 0.07764 0.11080 0.11088 0.14325 Beta virt. eigenvalues -- 0.18065 0.18070 0.24434 0.24436 0.38091 Beta virt. eigenvalues -- 0.39246 0.47878 0.47894 0.52868 0.55891 Beta virt. eigenvalues -- 0.55900 0.61673 0.63600 0.63632 0.65878 Beta virt. eigenvalues -- 0.66281 0.66303 0.68115 0.68115 0.79752 Beta virt. eigenvalues -- 1.13294 1.17171 1.17185 1.19005 1.19035 Beta virt. eigenvalues -- 1.19201 1.43563 1.45851 1.45880 1.55630 Beta virt. eigenvalues -- 1.55637 1.58010 1.58028 1.60516 1.71623 Beta virt. eigenvalues -- 1.72003 1.72530 1.72560 1.78190 1.78200 Beta virt. eigenvalues -- 1.92341 1.92362 2.07609 2.08864 2.08931 Beta virt. eigenvalues -- 2.08946 2.28904 2.28920 2.31039 2.35789 Beta virt. eigenvalues -- 2.42028 2.56948 2.57003 2.75905 2.75943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.630768 0.346653 0.346707 0.388577 0.388658 -0.014400 2 C 0.346653 4.630622 0.346778 -0.014315 -0.014361 0.388639 3 C 0.346707 0.346778 4.630523 -0.014339 -0.014348 -0.014290 4 H 0.388577 -0.014315 -0.014339 0.675711 -0.045624 0.004483 5 H 0.388658 -0.014361 -0.014348 -0.045624 0.675637 -0.010428 6 H -0.014400 0.388639 -0.014290 0.004483 -0.010428 0.675589 7 H -0.014284 0.388576 -0.014342 -0.010465 0.004481 -0.045626 8 H -0.014364 -0.014306 0.388609 -0.010455 0.004481 0.004475 9 H -0.014328 -0.014325 0.388573 0.004488 -0.010451 -0.010437 7 8 9 1 C -0.014284 -0.014364 -0.014328 2 C 0.388576 -0.014306 -0.014325 3 C -0.014342 0.388609 0.388573 4 H -0.010465 -0.010455 0.004488 5 H 0.004481 0.004481 -0.010451 6 H -0.045626 0.004475 -0.010437 7 H 0.675653 -0.010440 0.004485 8 H -0.010440 0.675629 -0.045617 9 H 0.004485 -0.045617 0.675638 Mulliken atomic charges: 1 1 C -0.043986 2 C -0.043961 3 C -0.043871 4 H 0.021938 5 H 0.021956 6 H 0.021996 7 H 0.021962 8 H 0.021990 9 H 0.021976 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000092 2 C -0.000003 3 C 0.000095 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 0.021667 2 C 0.021714 3 C 0.021823 4 H -0.010963 5 H -0.010869 6 H -0.010812 7 H -0.010879 8 H -0.010830 9 H -0.010853 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000165 2 C 0.000024 3 C 0.000141 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): = 177.5145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0007 Z= -0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6021 YY= -20.6401 ZZ= -18.5317 XY= -0.0278 XZ= -0.3138 YZ= 0.1645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6774 YY= -0.7155 ZZ= 1.3929 XY= -0.0278 XZ= -0.3138 YZ= 0.1645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6477 YYY= -25.5296 ZZZ= -0.4604 XYY= -7.0471 XXY= -8.7158 XXZ= -0.0415 XZZ= -4.6114 YZZ= -7.6342 YYZ= -0.3201 XYZ= 0.0333 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.8783 YYYY= -108.8986 ZZZZ= -41.5167 XXXY= -6.1088 XXXZ= -4.1371 YYYX= -9.0362 YYYZ= 1.7242 ZZZX= -2.8219 ZZZY= 1.2312 XXYY= -35.0421 XXZZ= -21.0803 YYZZ= -23.0773 XXYZ= 0.7688 YYXZ= -1.4456 ZZXY= -1.8925 N-N= 7.537643591401D+01 E-N=-4.229179795660D+02 KE= 1.168437884755D+02 Exact polarizability: 32.042 0.014 32.057 0.202 -0.105 30.717 Approx polarizability: 42.667 0.015 42.680 0.206 -0.107 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 Mon Mar 16 17:24:02 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 Mon Mar 16 17:24:03 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 Mon Mar 16 17:24:05 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 Mon Mar 16 17:24:56 2009, MaxMem= 157286400 cpu: 50.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.96737656D-04-2.77660651D-04-3.67461179D-05 Polarizability= 3.20418842D+01 1.35644370D-02 3.20570858D+01 2.01664343D-01-1.04668520D-01 3.07167783D+01 Full mass-weighted force constant matrix: Low frequencies --- -21.8380 -9.4191 -0.0010 -0.0010 0.0007 21.8171 Low frequencies --- 729.0340 729.4978 852.7897 Diagonal vibrational polarizability: 0.7958164 0.8079209 0.1281765 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 -- 729.0336 729.4974 852.7896 Red. masses -- 1.0230 1.0230 1.0444 Frc consts -- 0.3204 0.3208 0.4475 IR Inten -- 0.0000 0.0001 0.7136 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 -0.01 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 -0.19 -0.27 0.18 0.38 -0.22 0.07 0.21 0.29 -0.19 5 1 0.13 0.30 0.18 -0.37 0.22 -0.08 -0.16 -0.32 -0.20 6 1 0.17 -0.39 -0.04 0.30 0.21 -0.13 0.38 -0.02 -0.14 7 1 -0.14 0.37 -0.15 -0.26 -0.24 -0.18 -0.32 -0.01 -0.25 8 1 0.42 0.04 -0.03 0.03 0.36 0.14 0.19 -0.33 -0.15 9 1 -0.40 -0.06 -0.14 -0.08 -0.34 0.18 -0.14 0.30 -0.24 4 5 6 A A A Frequencies -- 887.3413 887.5673 1044.3097 Red. masses -- 3.3446 3.3577 1.3142 Frc consts -- 1.5516 1.5585 0.8444 IR Inten -- 17.2003 17.1324 6.0573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.27 -0.02 0.26 0.05 0.03 0.10 -0.07 0.02 2 6 0.26 -0.10 0.05 -0.11 -0.23 0.00 -0.03 -0.03 0.00 3 6 -0.20 -0.15 -0.02 -0.16 0.23 -0.04 0.07 0.07 0.01 4 1 -0.14 0.31 -0.02 0.37 -0.06 0.08 -0.46 0.28 -0.10 5 1 -0.13 0.30 -0.07 0.38 -0.06 0.04 -0.46 0.28 -0.09 6 1 0.21 -0.17 0.07 -0.10 -0.41 0.01 0.00 0.14 -0.03 7 1 0.22 -0.18 0.02 -0.11 -0.42 0.03 0.00 0.14 0.01 8 1 -0.37 -0.24 -0.03 -0.16 0.18 -0.07 -0.36 -0.19 -0.05 9 1 -0.38 -0.24 -0.04 -0.17 0.18 -0.01 -0.36 -0.19 -0.03 7 8 9 A A A Frequencies -- 1044.5116 1070.4634 1137.4019 Red. masses -- 1.3164 1.4290 1.0078 Frc consts -- 0.8462 0.9648 0.7682 IR Inten -- 6.0703 0.0004 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.01 0.10 -0.06 0.02 0.00 0.00 0.00 2 6 0.00 0.13 -0.01 0.00 0.11 -0.01 0.00 0.00 0.00 3 6 0.09 0.02 0.01 -0.10 -0.05 -0.01 0.00 0.00 0.00 4 1 0.13 -0.09 0.01 -0.34 0.21 -0.07 -0.34 0.21 -0.07 5 1 0.13 -0.09 0.04 -0.34 0.21 -0.07 0.34 -0.21 0.07 6 1 -0.02 -0.55 0.04 -0.01 -0.40 0.03 0.01 0.41 -0.03 7 1 -0.02 -0.55 0.04 -0.01 -0.40 0.03 -0.01 -0.40 0.03 8 1 -0.34 -0.19 -0.02 0.35 0.19 0.04 0.36 0.20 0.04 9 1 -0.34 -0.20 -0.05 0.35 0.19 0.04 -0.35 -0.19 -0.04 10 11 12 A A A Frequencies -- 1195.7498 1195.9800 1218.1177 Red. masses -- 1.4505 1.4505 2.4073 Frc consts -- 1.2220 1.2224 2.1046 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 0.13 0.01 -0.01 -0.10 -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 -0.15 0.01 0.00 -0.06 -0.10 0.18 -0.03 4 1 -0.03 0.39 -0.10 -0.40 -0.05 0.00 -0.21 -0.31 0.07 5 1 0.05 -0.40 -0.03 0.38 0.05 0.11 -0.18 -0.32 -0.08 6 1 0.05 -0.39 0.02 0.40 0.04 -0.03 0.38 -0.01 -0.02 7 1 -0.04 0.39 -0.05 -0.38 -0.06 -0.14 0.36 0.00 0.13 8 1 -0.06 0.40 0.04 -0.39 -0.05 -0.02 -0.19 0.33 0.03 9 1 0.03 -0.39 0.12 0.38 0.05 0.08 -0.16 0.32 -0.13 13 14 15 A A A Frequencies -- 1440.2472 1440.6555 1498.3609 Red. masses -- 1.0885 1.0884 1.4028 Frc consts -- 1.3303 1.3310 1.8556 IR Inten -- 0.6422 0.6412 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 -0.02 4 1 -0.26 -0.34 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 -0.05 -0.01 0.02 -0.51 0.04 0.25 -0.34 0.03 0.21 7 1 -0.04 -0.01 -0.04 -0.42 -0.01 -0.39 -0.26 -0.01 -0.30 8 1 0.21 -0.36 -0.21 -0.16 0.25 0.15 0.18 -0.29 -0.21 9 1 0.13 -0.32 0.32 -0.11 0.22 -0.23 0.10 -0.25 0.30 16 17 18 A A A Frequencies -- 3121.0610 3121.3134 3130.1963 Red. masses -- 1.0505 1.0505 1.0643 Frc consts -- 6.0291 6.0302 6.1442 IR Inten -- 24.2514 24.2080 0.0076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.01 -0.02 0.00 0.02 0.03 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.04 0.00 -0.01 3 6 0.02 -0.04 0.01 -0.01 0.02 0.00 0.02 -0.04 0.01 4 1 0.07 0.26 0.43 0.04 0.15 0.25 -0.06 -0.20 -0.34 5 1 0.20 0.19 -0.42 0.12 0.11 -0.24 -0.16 -0.15 0.34 6 1 0.00 0.00 0.00 0.22 0.03 0.53 0.16 0.02 0.39 7 1 0.00 0.00 0.00 0.36 -0.04 -0.43 0.26 -0.03 -0.32 8 1 -0.06 0.19 -0.46 0.04 -0.12 0.27 -0.05 0.15 -0.37 9 1 -0.18 0.26 0.38 0.11 -0.15 -0.23 -0.15 0.21 0.31 19 20 21 A A A Frequencies -- 3203.7937 3204.0440 3224.5576 Red. masses -- 1.1196 1.1196 1.1157 Frc consts -- 6.7706 6.7716 6.8350 IR Inten -- 0.0011 0.0013 31.9173 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 0.00 0.00 0.03 -0.01 0.00 0.06 2 6 0.00 0.00 0.02 0.01 -0.01 -0.08 -0.01 0.00 0.06 3 6 -0.01 0.00 0.06 -0.01 0.00 0.05 -0.01 0.00 0.06 4 1 0.09 0.28 0.45 -0.03 -0.10 -0.16 -0.07 -0.21 -0.33 5 1 -0.22 -0.22 0.45 0.07 0.08 -0.16 0.16 0.16 -0.33 6 1 -0.04 0.00 -0.10 0.23 0.03 0.51 -0.17 -0.02 -0.37 7 1 0.07 -0.01 -0.08 -0.37 0.04 0.42 0.27 -0.03 -0.31 8 1 -0.06 0.17 -0.39 -0.05 0.15 -0.34 -0.05 0.17 -0.36 9 1 0.16 -0.23 -0.33 0.14 -0.21 -0.29 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 -- 90.27193 90.30724 144.21668 X 0.92202 0.35845 -0.14623 Y -0.35068 0.93334 0.07674 Z 0.16399 -0.01948 0.98627 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.95948 0.95910 0.60058 Rotational constants (GHZ): 19.99227 19.98446 12.51409 Zero-point vibrational energy 211601.4 (Joules/Mol) 50.57395 (Kcal/Mol) Vibrational temperatures: 1048.92 1049.58 1226.97 1276.68 1277.01 (Kelvin) 1502.53 1502.82 1540.16 1636.47 1720.42 1720.75 1752.60 2072.19 2072.78 2155.80 4490.51 4490.87 4503.65 4609.54 4609.90 4639.41 Zero-point correction= 0.080595 (Hartree/Particle) Thermal correction to Energy= 0.083987 Thermal correction to Enthalpy= 0.084931 Thermal correction to Gibbs Free Energy= 0.056290 Sum of electronic and zero-point Energies= -117.817286 Sum of electronic and thermal Energies= -117.813894 Sum of electronic and thermal Enthalpies= -117.812950 Sum of electronic and thermal Free Energies= -117.841591 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.702 11.199 60.280 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 21.691 Vibrational 50.925 5.238 1.453 Q Log10(Q) Ln(Q) Total Bot 0.128373D-25 -25.891526 -59.617442 Total V=0 0.151145D+12 11.179394 25.741506 Vib (Bot) 0.975945D-37 -37.010575 -85.219997 Vib (V=0) 0.114907D+01 0.060345 0.138950 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.122742D+05 4.088992 9.415252 stabilite de la fonction donde et reopt IR Spectrum 33 33 1 1 11 1 11 22 11 4 4 21 1 00 888 7 20 32 9 4 19 3 74 885 2 54 01 8 0 86 7 04 873 9 X X X X XXX X X X XX X X X XX X X X XX X X X XX X X XX X X XX 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 -0.000054857 -0.000093082 -0.000075266 2 6 -0.000003995 -0.000079892 -0.000008681 3 6 0.000002543 -0.000015088 0.000058222 4 1 -0.000021888 0.000026952 -0.000003603 5 1 0.000053387 0.000039814 0.000047642 6 1 -0.000061897 0.000070086 0.000010651 7 1 0.000022077 0.000030826 -0.000051294 8 1 0.000065245 -0.000006282 0.000000569 9 1 -0.000000615 0.000026664 0.000021760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093082 RMS 0.000044625 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.335731D+00 2 0.176411D+00 0.512956D+00 3 -0.615886D-01 0.371739D-01 0.643654D+00 4 -0.175688D+00 -0.114379D+00 -0.651160D-02 0.621833D+00 5 -0.621462D-01 -0.619472D-01 -0.100324D-01 -0.142235D-01 0.217911D+00 6 -0.105709D-01 -0.176801D-01 -0.725662D-01 -0.379258D-02 0.320954D-01 7 -0.142010D-01 0.196960D-01 0.717239D-02 -0.163741D+00 0.670309D-01 8 -0.324708D-01 -0.224170D+00 0.703929D-02 0.119140D+00 -0.699780D-01 9 0.112563D-01 0.147590D-01 -0.718180D-01 -0.228117D-01 0.970951D-02 10 -0.434464D-01 -0.270197D-01 -0.322746D-01 -0.363605D-02 -0.143122D-01 11 -0.277345D-01 -0.117686D+00 -0.123791D+00 -0.140924D-03 -0.363344D-02 12 -0.344916D-01 -0.127370D+00 -0.256511D+00 0.119182D-02 0.848782D-03 13 -0.829179D-01 -0.495978D-01 0.969364D-01 -0.106996D-01 -0.948501D-02 14 -0.489014D-01 -0.844019D-01 0.877606D-01 0.480994D-04 -0.426810D-02 15 0.991306D-01 0.913153D-01 -0.250565D+00 -0.393544D-02 -0.346743D-02 16 -0.871737D-02 0.886764D-03 -0.150506D-01 -0.907652D-01 -0.527971D-02 17 -0.625333D-02 -0.260762D-02 -0.240839D-01 -0.560359D-02 -0.341377D-01 18 0.208598D-02 0.822678D-03 0.223410D-02 -0.104881D+00 -0.152443D-01 19 -0.117057D-01 0.302021D-02 0.111262D-01 -0.164555D+00 0.146636D-01 20 -0.135941D-01 0.909011D-03 0.216468D-01 0.151045D-01 -0.349863D-01 21 -0.419569D-02 0.206465D-03 0.163244D-02 0.143266D+00 -0.184364D-01 22 -0.185880D-02 -0.292343D-02 0.145539D-01 -0.274967D-02 0.102059D-01 23 0.418230D-02 -0.100469D-01 0.241395D-01 0.203682D-03 -0.470804D-02 24 0.237598D-03 -0.251170D-02 0.281335D-02 0.111566D-02 -0.596827D-03 25 0.280471D-02 -0.609410D-02 -0.143635D-01 -0.999913D-02 0.135462D-01 26 0.105068D-01 -0.130059D-01 -0.198532D-01 -0.149474D-03 -0.425198D-02 27 -0.186358D-02 0.328480D-02 0.112686D-02 -0.364101D-02 0.512356D-02 6 7 8 9 10 6 0.652725D+00 7 -0.187594D-01 0.312616D+00 8 0.173868D-01 -0.170563D+00 0.528326D+00 9 -0.764559D-01 -0.375807D-01 -0.152993D-01 0.651366D+00 10 -0.264494D-01 -0.191317D-02 0.427933D-02 0.124717D-01 0.467434D-01 11 0.197422D-02 -0.470112D-02 -0.128979D-01 -0.227640D-01 0.307655D-01 12 -0.186660D-02 0.111187D-02 0.477071D-02 0.573397D-02 0.373247D-01 13 0.255301D-01 0.235133D-02 0.309989D-02 -0.136184D-01 0.186645D-02 14 -0.104377D-02 -0.116230D-01 -0.983851D-02 0.223885D-01 0.749636D-02 15 0.591445D-02 -0.417582D-03 -0.157591D-02 -0.161123D-02 0.946877D-02 16 -0.100650D+00 -0.839685D-02 -0.248151D-02 -0.131255D-01 -0.251938D-02 17 -0.154005D-01 0.697027D-02 0.564733D-03 0.252559D-01 -0.508986D-02 18 -0.292892D+00 0.109824D-02 -0.714682D-03 -0.125218D-02 0.266749D-03 19 0.139043D+00 -0.108073D-01 -0.794709D-03 0.986821D-02 0.159775D-02 20 -0.183477D-01 0.134178D-01 -0.303735D-02 -0.217039D-01 0.285637D-02 21 -0.218433D+00 -0.615063D-02 0.768691D-03 0.478911D-02 -0.100472D-03 22 -0.282882D-01 -0.406334D-01 0.187966D-01 -0.284780D-01 0.228177D-03 23 0.218526D-03 0.192084D-01 -0.873563D-01 0.100817D+00 -0.193132D-02 24 -0.156831D-02 -0.305240D-01 0.104527D+00 -0.289806D+00 -0.488486D-03 25 0.239379D-01 -0.752747D-01 0.609936D-01 0.820181D-01 0.107916D-02 26 0.797142D-03 0.605635D-01 -0.121613D+00 -0.113163D+00 0.295559D-02 27 0.514199D-02 0.840498D-01 -0.116902D+00 -0.220946D+00 -0.218864D-03 11 12 13 14 15 11 0.127808D+00 12 0.133895D+00 0.264453D+00 13 0.288311D-02 -0.497897D-02 0.889430D-01 14 0.720118D-02 -0.127516D-01 0.541946D-01 0.920822D-01 15 0.107106D-01 -0.155065D-01 -0.103599D+00 -0.967547D-01 0.258086D+00 16 0.123251D-02 -0.286361D-03 0.175971D-02 -0.119136D-02 -0.215422D-03 17 0.612984D-04 -0.483672D-03 0.273840D-02 0.615817D-03 0.804359D-03 18 0.336954D-03 0.662980D-03 -0.216805D-03 0.389286D-03 0.110537D-02 19 -0.948990D-03 0.514864D-03 -0.234503D-02 0.122669D-02 -0.812910D-03 20 0.478575D-03 0.147326D-03 -0.507640D-02 0.114157D-04 -0.934152D-03 21 -0.595784D-03 0.137550D-02 -0.384235D-03 0.120149D-03 0.535575D-03 22 0.199254D-02 -0.792661D-03 0.108727D-02 -0.325270D-02 0.244307D-03 23 0.211282D-02 -0.163272D-03 0.306117D-02 -0.354313D-02 0.430177D-03 24 0.595261D-04 0.109246D-02 -0.116287D-03 -0.509627D-03 0.663192D-03 25 -0.334811D-02 0.406418D-03 -0.451695D-04 0.200266D-02 0.136701D-03 26 -0.344526D-02 0.110723D-02 -0.181803D-02 0.214096D-02 -0.528225D-03 27 0.174270D-03 0.566076D-03 0.447207D-03 0.401211D-03 0.137860D-02 16 17 18 19 20 16 0.994399D-01 17 0.594021D-02 0.360873D-01 18 0.112104D+00 0.156509D-01 0.303518D+00 19 0.980384D-02 -0.109897D-02 -0.101215D-01 0.178597D+00 20 0.932822D-03 -0.964685D-03 -0.711156D-03 -0.158535D-01 0.370044D-01 21 0.177302D-01 -0.164868D-02 -0.152640D-01 -0.149411D+00 0.188916D-01 22 -0.224806D-02 0.523211D-02 -0.498660D-03 0.149498D-02 -0.289789D-02 23 -0.111034D-02 -0.165898D-03 -0.227948D-03 0.968459D-03 0.699798D-03 24 -0.769573D-04 0.594134D-03 0.625704D-03 0.366862D-03 -0.487437D-04 25 0.164339D-02 -0.283525D-02 0.162490D-03 -0.208100D-02 0.511036D-02 26 0.107062D-02 0.546786D-03 -0.301717D-03 -0.118277D-02 -0.114870D-03 27 -0.429553D-03 -0.688442D-03 0.126259D-02 -0.573421D-03 0.105981D-02 21 22 23 24 25 21 0.223679D+00 22 0.379881D-03 0.434501D-01 23 0.686616D-03 -0.214404D-01 0.953834D-01 24 0.128422D-02 0.333032D-01 -0.111229D+00 0.300179D+00 25 -0.113376D-02 0.122942D-02 -0.314190D-02 -0.381760D-02 0.806434D-01 26 0.728307D-05 -0.571277D-02 0.762428D-02 0.971525D-02 -0.662335D-01 27 0.401297D-03 0.957613D-02 -0.146719D-01 -0.152837D-01 -0.873467D-01 26 27 26 0.132119D+00 27 0.122219D+00 0.226352D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.349313D+00 2 0.616353D-01 0.349490D+00 3 0.167600D-02 0.169528D-02 0.353868D+00 4 0.167729D-02 0.167376D-02 0.154293D-02 0.353976D+00 5 0.527948D-02 -0.191847D-02 -0.646331D-03 0.553279D-03 0.353904D+00 6 0.528347D-02 -0.193562D-02 0.557394D-03 -0.644051D-03 0.153537D-02 7 -0.193282D-02 0.529213D-02 0.564286D-03 -0.644564D-03 -0.640990D-03 8 -0.190074D-02 0.526775D-02 -0.645189D-03 0.552033D-03 0.553545D-03 9 0.216943D+00 0.217207D+00 -0.494643D-02 -0.495066D-02 0.582455D-02 10 -0.413145D-01 -0.477464D-01 0.141977D-02 -0.335859D-02 0.567194D-03 11 -0.414173D-01 -0.477147D-01 -0.334306D-02 0.147659D-02 -0.314023D-02 12 -0.475912D-01 -0.412797D-01 0.144387D-02 -0.336205D-02 -0.258313D-02 13 -0.478120D-01 -0.415957D-01 -0.335146D-02 0.146867D-02 -0.254717D-03 14 0.270441D-01 0.270711D-01 0.417354D-02 0.413987D-02 0.110686D-02 15 0.132551D-01 -0.114224D-02 0.199918D-02 -0.194740D-02 -0.202994D-03 16 0.133205D-01 -0.107933D-02 -0.198054D-02 0.197996D-02 -0.789422D-02 17 -0.241445D-01 0.166275D-02 0.153958D-03 0.143956D-03 0.747149D-02 18 -0.111124D-02 0.132572D-01 -0.195602D-02 0.198069D-02 -0.724802D-03 19 -0.106147D-02 0.132574D-01 0.199641D-02 -0.194996D-02 0.975566D-04 20 0.163484D-02 -0.241329D-01 0.137462D-03 0.145500D-03 0.407844D-03 21 0.235439D-02 0.171589D-03 -0.176805D-02 0.142707D-02 0.147211D-02 22 -0.216890D-02 -0.159984D-03 -0.143094D-02 0.176864D-02 0.307826D-02 23 0.433805D-01 0.517485D-01 -0.247581D-02 -0.303672D-02 0.261396D-03 24 0.388572D-01 0.514169D-01 -0.213870D-02 -0.269516D-02 0.186755D-02 25 -0.388956D-01 -0.514565D-01 0.270412D-02 0.214061D-02 -0.176456D-02 26 -0.434189D-01 -0.517881D-01 0.304124D-02 0.248217D-02 -0.158402D-03 27 0.181345D-03 0.226931D-02 0.140926D-02 -0.177194D-02 0.261011D-02 28 -0.127101D-03 -0.231943D-02 0.175066D-02 -0.143120D-02 0.239308D-02 29 -0.514156D-01 -0.388777D-01 0.216183D-02 0.269227D-02 -0.137703D-02 30 -0.517240D-01 -0.434664D-01 0.250322D-02 0.303301D-02 -0.159406D-02 31 0.516585D-01 0.435072D-01 -0.304077D-02 -0.246553D-02 0.108460D-02 32 0.513501D-01 0.389185D-01 -0.269938D-02 -0.212479D-02 0.867570D-03 6 7 8 9 10 6 0.354115D+00 7 0.548754D-03 0.353849D+00 8 -0.644049D-03 0.153120D-02 0.354035D+00 9 0.585703D-02 0.582183D-02 0.586367D-02 0.778186D+00 10 -0.314919D-02 -0.264758D-03 -0.258456D-02 -0.177558D+00 0.725265D-01 11 0.556431D-03 -0.257155D-02 -0.274552D-03 -0.177582D+00 0.197735D-01 12 -0.269514D-03 -0.312400D-02 0.561820D-03 -0.177157D+00 0.471160D-01 13 -0.258574D-02 0.559154D-03 -0.315594D-02 -0.178110D+00 0.397162D-01 14 0.111822D-02 0.110183D-02 0.111921D-02 0.140359D+00 -0.423659D-01 15 -0.787796D-02 -0.714780D-03 0.786787D-04 -0.433283D-02 0.643576D-02 16 -0.195909D-03 0.676798D-04 -0.700343D-03 -0.425807D-02 -0.363594D-02 17 0.745476D-02 0.422050D-03 0.402885D-03 -0.109842D-01 0.186726D-02 18 0.947431D-04 -0.165601D-03 -0.790507D-02 -0.441389D-02 0.360250D-03 19 -0.736879D-03 -0.789765D-02 -0.149899D-03 -0.423772D-02 0.129746D-02 20 0.412568D-03 0.745897D-02 0.745089D-02 -0.109691D-01 0.244727D-02 21 -0.307214D-02 0.260632D-02 -0.239310D-02 0.181729D-01 0.626217D-03 22 -0.145801D-02 0.238559D-02 -0.261059D-02 -0.178652D-01 0.895128D-02 23 0.151085D-03 0.109989D-02 0.159586D-02 0.170275D+00 -0.398676D-01 24 0.176521D-02 0.879163D-03 0.137837D-02 0.134237D+00 -0.315425D-01 25 -0.188722D-02 -0.137059D-02 -0.879036D-03 -0.134364D+00 0.275497D-01 26 -0.273098D-03 -0.159132D-02 -0.109653D-02 -0.170403D+00 0.358747D-01 27 -0.238097D-02 0.142818D-02 -0.306955D-02 0.180433D-01 0.237435D-01 28 -0.261323D-02 0.306251D-02 -0.143613D-02 -0.180949D-01 0.313581D-01 29 -0.864520D-03 -0.178339D-02 -0.187947D-02 -0.134207D+00 0.225415D-01 30 -0.109678D-02 -0.149050D-03 -0.246054D-03 -0.170346D+00 0.301560D-01 31 0.160263D-02 0.238743D-03 0.155438D-03 0.170349D+00 -0.357823D-01 32 0.137036D-02 0.187308D-02 0.178886D-02 0.134211D+00 -0.281678D-01 11 12 13 14 15 11 0.725238D-01 12 0.395170D-01 0.723492D-01 13 0.473054D-01 0.198034D-01 0.727497D-01 14 -0.423502D-01 -0.422951D-01 -0.424366D-01 0.503867D-01 15 -0.361844D-02 0.134759D-02 0.343626D-03 -0.111729D-02 0.867642D-01 16 0.641146D-02 0.331188D-03 0.132145D-02 -0.109644D-02 -0.357604D-01 17 0.188204D-02 0.241934D-02 0.244832D-02 -0.112506D-02 -0.382174D-01 18 0.135829D-02 -0.358993D-02 0.643329D-02 -0.112086D-02 -0.407699D-02 19 0.360517D-03 0.640790D-02 -0.362199D-02 -0.111149D-02 0.516556D-02 20 0.240800D-02 0.185559D-02 0.187817D-02 -0.111410D-02 -0.526595D-03 21 -0.905035D-02 -0.313778D-01 0.236949D-01 0.297468D-02 -0.586738D-02 22 -0.703060D-03 -0.237910D-01 0.313174D-01 -0.290806D-02 0.163557D-02 23 -0.358501D-01 -0.300664D-01 -0.358844D-01 0.223548D-01 -0.864293D-02 24 -0.275028D-01 -0.224797D-01 -0.282619D-01 0.164721D-01 -0.113998D-02 25 0.315574D-01 0.281353D-01 0.226697D-01 -0.164983D-01 -0.623040D-02 26 0.399047D-01 0.357221D-01 0.302921D-01 -0.223810D-01 0.127255D-02 27 -0.313609D-01 -0.899910D-02 0.653763D-03 0.294268D-02 0.233867D-02 28 -0.237245D-01 -0.656985D-03 0.902794D-02 -0.295423D-02 0.307835D-02 29 0.281632D-01 0.314541D-01 0.276046D-01 -0.164646D-01 -0.326717D-02 30 0.357996D-01 0.397962D-01 0.359788D-01 -0.223615D-01 -0.252749D-02 31 -0.301744D-01 -0.357792D-01 -0.399956D-01 0.223624D-01 -0.381913D-02 32 -0.225379D-01 -0.274371D-01 -0.316215D-01 0.164654D-01 -0.307944D-02 16 17 18 19 20 16 0.868445D-01 17 -0.383239D-01 0.636143D-01 18 0.516237D-02 -0.527808D-03 0.867790D-01 19 -0.413165D-02 -0.508792D-03 -0.357789D-01 0.867738D-01 20 -0.508011D-03 0.727993D-03 -0.382308D-01 -0.382770D-01 0.636074D-01 21 -0.165100D-02 -0.581559D-03 0.233073D-02 -0.304509D-02 0.124858D-03 22 0.581875D-02 0.619942D-03 0.306246D-02 -0.236359D-02 -0.122105D-03 23 -0.125547D-02 -0.254943D-02 -0.382550D-02 0.258688D-02 -0.277337D-02 24 0.621427D-02 -0.134793D-02 -0.309377D-02 0.326839D-02 -0.302034D-02 25 0.112288D-02 0.138033D-02 -0.323515D-02 0.309681D-02 0.300142D-02 26 0.859263D-02 0.258183D-02 -0.250342D-02 0.377832D-02 0.275446D-02 27 -0.305275D-02 0.122740D-03 -0.586226D-02 -0.166263D-02 -0.572692D-03 28 -0.237301D-02 -0.128259D-03 0.165269D-02 0.577707D-02 0.628506D-03 29 0.309454D-02 0.301195D-02 -0.621074D-02 0.113116D-02 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0.424538D-01 28 0.170761D-02 0.289335D-01 0.424097D-01 29 0.297609D-01 0.298670D-02 -0.264727D-02 0.394423D-01 30 0.373599D-01 -0.105336D-01 0.108289D-01 0.338083D-01 0.551707D-01 31 -0.342286D-01 0.108503D-01 -0.105282D-01 -0.249190D-01 -0.462975D-01 32 -0.266296D-01 -0.266995D-02 0.294797D-02 -0.305530D-01 -0.249351D-01 31 32 31 0.551842D-01 32 0.338057D-01 0.394236D-01 Leave Link 716 at Mon Mar 16 17:24:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000167198 RMS 0.000047620 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 --- 0.01497 0.02158 0.03158 0.03763 0.04122 Eigenvalues --- 0.05964 0.09131 0.10441 0.10924 0.11561 Eigenvalues --- 0.13651 0.14727 0.26701 0.29471 0.35186 Eigenvalues --- 0.35209 0.35492 0.35601 0.35627 0.35740 Eigenvalues --- 1.362651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 58.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065311 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85506 -0.00003 0.00000 0.00006 0.00006 2.85512 R2 2.85485 0.00000 0.00000 0.00010 0.00010 2.85494 R3 2.06527 -0.00001 0.00000 -0.00006 -0.00006 2.06521 R4 2.06523 0.00000 0.00000 -0.00001 -0.00001 2.06521 R5 2.06527 -0.00001 0.00000 -0.00003 -0.00003 2.06524 R6 2.06510 0.00005 0.00000 0.00011 0.00011 2.06521 R7 2.06527 -0.00001 0.00000 -0.00002 -0.00002 2.06525 R8 2.06514 0.00003 0.00000 0.00007 0.00007 2.06521 A1 1.04729 -0.00017 0.00000 -0.00007 -0.00007 1.04721 A2 2.05981 0.00005 0.00000 0.00055 0.00055 2.06036 A3 2.06148 0.00000 0.00000 -0.00107 -0.00107 2.06041 A4 2.06033 0.00005 0.00000 0.00002 0.00002 2.06035 A5 2.06078 0.00000 0.00000 -0.00043 -0.00043 2.06034 A6 1.99300 0.00001 0.00000 0.00059 0.00059 1.99359 A7 2.06069 -0.00002 0.00000 -0.00032 -0.00032 2.06037 A8 2.05975 0.00004 0.00000 0.00072 0.00072 2.06047 A9 1.99306 0.00002 0.00000 0.00049 0.00049 1.99355 A10 2.06047 0.00000 0.00000 -0.00018 -0.00018 2.06029 A11 2.05997 0.00002 0.00000 0.00044 0.00044 2.06041 A12 1.99336 0.00000 0.00000 0.00017 0.00017 1.99353 D1 1.88464 -0.00007 0.00000 -0.00113 -0.00113 1.88350 D2 -1.88393 0.00000 0.00000 0.00050 0.00050 -1.88343 D3 -2.51482 -0.00009 0.00000 -0.00137 -0.00137 -2.51619 D4 -0.00020 -0.00002 0.00000 0.00026 0.00026 0.00006 D5 0.00109 0.00000 0.00000 -0.00105 -0.00105 0.00004 D6 2.51571 0.00007 0.00000 0.00059 0.00059 2.51629 D7 1.88451 -0.00003 0.00000 -0.00093 -0.00093 1.88358 D8 -1.88344 0.00001 0.00000 -0.00016 -0.00016 -1.88361 D9 0.00163 0.00000 0.00000 -0.00155 -0.00155 0.00008 D10 2.51687 0.00004 0.00000 -0.00079 -0.00079 2.51607 D11 -2.51397 -0.00009 0.00000 -0.00207 -0.00207 -2.51603 D12 0.00126 -0.00005 0.00000 -0.00130 -0.00130 -0.00004 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001628 0.001800 YES RMS Displacement 0.000653 0.001200 YES Predicted change in Energy=-3.018016D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5108 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5107 -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) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,3) 60.005 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 118.0185 -DE/DX = 0.0 ! ! A3 A(2,1,5) 118.1142 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.0482 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 118.0738 -DE/DX = 0.0 ! ! A6 A(4,1,5) 114.1903 -DE/DX = 0.0 ! ! A7 A(1,2,6) 118.0686 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.015 -DE/DX = 0.0 ! ! A9 A(6,2,7) 114.1937 -DE/DX = 0.0 ! ! A10 A(1,3,8) 118.0562 -DE/DX = 0.0 ! ! A11 A(1,3,9) 118.0275 -DE/DX = 0.0 ! ! A12 A(8,3,9) 114.2114 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 107.9819 -DE/DX = -0.0001 ! ! D2 D(3,1,2,7) -107.9413 -DE/DX = 0.0 ! ! D3 D(4,1,2,6) -144.0883 -DE/DX = -0.0001 ! ! D4 D(4,1,2,7) -0.0115 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 0.0625 -DE/DX = 0.0 ! ! D6 D(5,1,2,7) 144.1394 -DE/DX = 0.0001 ! ! D7 D(2,1,3,8) 107.9744 -DE/DX = 0.0 ! ! D8 D(2,1,3,9) -107.9134 -DE/DX = 0.0 ! ! D9 D(4,1,3,8) 0.0935 -DE/DX = 0.0 ! ! D10 D(4,1,3,9) 144.2058 -DE/DX = 0.0 ! ! D11 D(5,1,3,8) -144.0398 -DE/DX = -0.0001 ! ! D12 D(5,1,3,9) 0.0724 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Mar 16 17:24:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-50-4-1\Freq\UB3LYP\CC-pVDZ\C3H6\ALASORO\16-Mar-2009\0\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/CC-pVDZ Freq\\stabi lite de la fonction donde et reopt\\0,1\C,-0.2058904694,-0.3289585183, -0.001453455\C,1.1128083081,0.3951212023,0.1377030033\C,-0.1558782474, 1.1769323239,-0.1112942241\H,-0.3814600772,-0.9051831598,-0.9133487414 \H,-0.6514341332,-0.7646392995,0.8963435861\H,1.5661222701,0.451723024 ,1.1305383921\H,1.8334229477,0.3108034319,-0.6795037062\H,-0.298959117 3,1.625418202,-1.0976026592\H,-0.5664708013,1.7658276336,0.7126503744\ \Version=EM64L-G03RevE.01\HF=-117.8978806\S2=0.\S2-1=0.\S2A=0.\RMSD=4. 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seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 16 17:25:00 2009.