Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2418757.cx1/Gau-11071.inp -scrdir=/tmp/pbs.2418757.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 11072. 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 18-Mar-2009 ****************************************** %chk=/work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk17 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- #p opt=(maxstep=2,rcfc,maxcycle=10) guess=read freq geom=check ub3lyp/ cc-pvdz nosymm ---------------------------------------------------------------------- 1/6=10,8=2,10=5,14=-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; 1/6=10,8=2,14=-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; 1/6=10,8=2,14=-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 Wed Mar 18 12:09:47 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_intchk17.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 Wed Mar 18 12:09:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Cartesian force constants read from checkpoint file: /work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk17.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=2.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 10 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 12:09:49 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 Wed Mar 18 12:09:51 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 Wed Mar 18 12:09:52 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 Wed Mar 18 12:09:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 12:09:55 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_intchk17.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9835 Leave Link 401 at Wed Mar 18 12:09:56 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 Wed Mar 18 12:10:05 2009, MaxMem= 157286400 cpu: 7.9 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19896 -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 Wed Mar 18 12:10:07 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 Wed Mar 18 12:10:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 18 12:10:10 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 Wed Mar 18 12:10:15 2009, MaxMem= 157286400 cpu: 4.5 (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 Wed Mar 18 12:10:17 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 10 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 ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.027 Iteration 1 RMS(Cart)= 0.00353316 RMS(Int)= 0.00001033 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81758 0.00087 0.00000 0.00001 0.00001 2.81759 R2 2.81758 -0.00008 0.00000 0.00001 0.00001 2.81759 R3 2.10704 0.00019 0.00000 0.00000 0.00000 2.10705 R4 2.10704 0.00051 0.00000 -0.00002 -0.00002 2.10703 R5 2.06358 0.00027 0.00000 0.00004 0.00004 2.06362 R6 2.06547 -0.00122 0.00000 -0.00005 -0.00005 2.06542 R7 2.06547 -0.00018 0.00000 -0.00002 -0.00002 2.06545 R8 2.06358 -0.00003 0.00000 0.00000 0.00000 2.06358 A1 2.02892 0.00063 0.00000 -0.00021 -0.00021 2.02871 A2 1.91297 -0.00107 0.00000 -0.00033 -0.00033 1.91263 A3 1.90210 0.00087 0.00000 0.00036 0.00036 1.90246 A4 1.90244 0.00085 0.00000 0.00036 0.00036 1.90280 A5 1.91148 -0.00128 0.00000 -0.00029 -0.00029 1.91120 A6 1.79091 -0.00010 0.00000 0.00016 0.00016 1.79107 A7 2.08160 0.00332 0.00000 0.00065 0.00065 2.08225 A8 2.09069 0.00081 0.00000 0.00041 0.00041 2.09110 A9 2.10860 -0.00413 0.00000 -0.00114 -0.00114 2.10746 A10 2.11221 0.00028 0.00000 -0.00014 -0.00015 2.11207 A11 2.10103 0.00000 0.00000 0.00015 0.00015 2.10118 A12 2.06994 -0.00028 0.00000 0.00000 0.00000 2.06994 D1 0.33372 -0.00024 0.00000 0.00545 0.00545 0.33917 D2 -2.87997 -0.00044 0.00000 0.00404 0.00404 -2.87593 D3 2.50012 0.00050 0.00000 0.00550 0.00550 2.50562 D4 -0.71357 0.00030 0.00000 0.00409 0.00409 -0.70948 D5 -1.83582 0.00029 0.00000 0.00570 0.00570 -1.83012 D6 1.23368 0.00009 0.00000 0.00429 0.00429 1.23797 D7 0.25916 0.00005 0.00000 0.00800 0.00800 0.26716 D8 -2.88032 -0.00045 0.00000 0.00416 0.00416 -2.87616 D9 -1.91265 0.00030 0.00000 0.00831 0.00831 -1.90435 D10 1.23106 -0.00020 0.00000 0.00447 0.00447 1.23553 D11 2.42386 0.00063 0.00000 0.00808 0.00808 2.43195 D12 -0.71561 0.00013 0.00000 0.00425 0.00425 -0.71137 Item Value Threshold Converged? Maximum Force 0.004134 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.012442 0.001800 NO RMS Displacement 0.003533 0.001200 NO Predicted change in Energy=-1.701853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 12:10:18 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 -0.006269 -0.011231 0.000071 2 6 0 1.484683 0.000342 0.004973 3 6 0 -0.675764 1.321010 -0.003276 4 1 0 -0.372587 -0.604232 -0.870212 5 1 0 -0.367578 -0.607232 0.870384 6 1 0 2.011137 0.902765 0.322765 7 1 0 2.035948 -0.910696 -0.241421 8 1 0 -0.120502 2.229678 -0.249518 9 1 0 -1.736809 1.406641 0.240266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491005 0.000000 3 C 1.491007 2.532146 0.000000 4 H 1.115002 2.140306 2.133084 0.000000 5 H 1.114992 2.132827 2.139247 1.740606 0.000000 6 H 2.238179 1.092022 2.738735 3.062086 2.870237 7 H 2.244550 1.092974 3.520029 2.508055 2.665546 8 H 2.257657 2.758863 1.092990 2.912018 3.059948 9 H 2.250072 3.522932 1.091999 2.671680 2.515458 6 7 8 9 6 H 0.000000 7 H 1.899358 0.000000 8 H 2.575285 3.809500 0.000000 9 H 3.782565 4.453736 1.878756 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): 37.7786622 9.4753126 8.0098615 Leave Link 202 at Wed Mar 18 12:10:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.1033677143 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 Wed Mar 18 12:10:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 12:10:23 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 12:10:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9836 Leave Link 401 at Wed Mar 18 12:10:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 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= -117.803134558208 DIIS: error= 2.09D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803134558208 IErMin= 1 ErrMin= 2.09D-04 ErrMax= 2.09D-04 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 1.49D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.05D-05 MaxDP=1.47D-03 OVMax= 1.68D-03 Cycle 2 Pass 1 IDiag 1: E= -117.803143982105 Delta-E= -0.000009423896 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803143982105 IErMin= 2 ErrMin= 3.52D-05 ErrMax= 3.52D-05 EMaxC= 1.00D-01 BMatC= 4.51D-07 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D+00 0.113D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=2.24D-04 DE=-9.42D-06 OVMax= 4.49D-04 Cycle 3 Pass 1 IDiag 1: E= -117.803144511439 Delta-E= -0.000000529335 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803144511439 IErMin= 3 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 4.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-01-0.330D+00 0.131D+01 Coeff: 0.173D-01-0.330D+00 0.131D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=9.17D-05 DE=-5.29D-07 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: E= -117.803144542240 Delta-E= -0.000000030800 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803144542240 IErMin= 4 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 2.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-02-0.878D-01 0.252D+00 0.830D+00 Coeff: 0.624D-02-0.878D-01 0.252D+00 0.830D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.59D-07 MaxDP=7.31D-06 DE=-3.08D-08 OVMax= 1.05D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803144542665 Delta-E= -0.000000000425 Rises=F Damp=F DIIS: error= 9.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803144542665 IErMin= 5 ErrMin= 9.24D-07 ErrMax= 9.24D-07 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-03 0.299D-02-0.445D-01 0.337D+00 0.704D+00 Coeff: 0.493D-03 0.299D-02-0.445D-01 0.337D+00 0.704D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=3.13D-06 DE=-4.25D-10 OVMax= 4.38D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803144542776 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803144542776 IErMin= 6 ErrMin= 2.64D-07 ErrMax= 2.64D-07 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-03 0.662D-02-0.343D-01 0.943D-01 0.302D+00 0.631D+00 Coeff: -0.166D-03 0.662D-02-0.343D-01 0.943D-01 0.302D+00 0.631D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=7.40D-07 DE=-1.11D-10 OVMax= 1.20D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803144542785 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 7.19D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803144542785 IErMin= 7 ErrMin= 7.19D-08 ErrMax= 7.19D-08 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 3.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.900D-04 0.666D-03-0.187D-03-0.261D-01-0.372D-01 0.969D-01 Coeff-Com: 0.966D+00 Coeff: -0.900D-04 0.666D-03-0.187D-03-0.261D-01-0.372D-01 0.969D-01 Coeff: 0.966D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=3.01D-07 DE=-8.92D-12 OVMax= 3.42D-07 Cycle 8 Pass 1 IDiag 1: E= -117.803144542786 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.803144542786 IErMin= 8 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 4.91D-14 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-05-0.300D-03 0.169D-02-0.564D-02-0.165D-01-0.292D-01 Coeff-Com: 0.273D-01 0.102D+01 Coeff: 0.509D-05-0.300D-03 0.169D-02-0.564D-02-0.165D-01-0.292D-01 Coeff: 0.273D-01 0.102D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.50D-09 MaxDP=8.72D-08 DE=-9.09D-13 OVMax= 9.75D-08 SCF Done: E(UB+HF-LYP) = -117.803144543 A.U. after 8 cycles Convg = 0.3497D-08 -V/T = 2.0085 S**2 = 0.9835 KE= 1.168085791121D+02 PE=-4.103422751329D+02 EE= 1.066271837638D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9835, after 0.0524 Leave Link 502 at Wed Mar 18 12:10:42 2009, MaxMem= 157286400 cpu: 15.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 12:10:43 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 Wed Mar 18 12:10:44 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 Wed Mar 18 12:10:50 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.94594098D-02-1.32850085D-01 1.61862442D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173590 0.000178079 -0.001045587 2 6 -0.003762697 0.000004900 -0.000986162 3 6 0.000328570 -0.000181006 0.001759007 4 1 0.000658501 -0.000820611 0.000046693 5 1 -0.001193045 0.000239919 0.000302367 6 1 0.003204233 -0.001525483 -0.000067880 7 1 0.001404402 0.002074915 0.000734541 8 1 -0.000436176 -0.000068070 -0.000454043 9 1 -0.000030198 0.000097358 -0.000288936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003762697 RMS 0.001248893 Leave Link 716 at Wed Mar 18 12:10:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004021199 RMS 0.001056492 Search for a local minimum. Step number 2 out of a maximum of 10 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.00D+00 RLast= 2.00D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00024 0.00086 0.00525 0.00647 0.03859 Eigenvalues --- 0.04451 0.08040 0.08842 0.09695 0.10315 Eigenvalues --- 0.11157 0.11607 0.18197 0.29581 0.30010 Eigenvalues --- 0.31620 0.34531 0.35951 0.36017 0.36186 Eigenvalues --- 0.363831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.42901596D-04. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.055 Iteration 1 RMS(Cart)= 0.00279470 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81759 0.00085 0.00002 -0.00021 -0.00019 2.81740 R2 2.81759 -0.00008 0.00002 -0.00019 -0.00016 2.81743 R3 2.10705 0.00018 0.00001 0.00009 0.00009 2.10714 R4 2.10703 0.00049 -0.00003 0.00029 0.00025 2.10728 R5 2.06362 0.00027 0.00008 0.00009 0.00017 2.06380 R6 2.06542 -0.00119 -0.00010 -0.00013 -0.00022 2.06520 R7 2.06545 -0.00018 -0.00004 -0.00004 -0.00008 2.06537 R8 2.06358 -0.00003 0.00000 0.00000 -0.00001 2.06357 A1 2.02871 0.00061 -0.00043 0.00112 0.00070 2.02941 A2 1.91263 -0.00104 -0.00066 -0.00044 -0.00111 1.91153 A3 1.90246 0.00085 0.00072 0.00015 0.00088 1.90334 A4 1.90280 0.00083 0.00072 0.00042 0.00114 1.90394 A5 1.91120 -0.00125 -0.00058 -0.00069 -0.00126 1.90993 A6 1.79107 -0.00010 0.00031 -0.00082 -0.00050 1.79057 A7 2.08225 0.00323 0.00129 0.00254 0.00383 2.08608 A8 2.09110 0.00079 0.00081 0.00014 0.00095 2.09205 A9 2.10746 -0.00402 -0.00228 -0.00263 -0.00491 2.10255 A10 2.11207 0.00027 -0.00029 0.00084 0.00054 2.11261 A11 2.10118 0.00000 0.00030 -0.00059 -0.00030 2.10088 A12 2.06994 -0.00027 0.00000 -0.00025 -0.00027 2.06967 D1 0.33917 -0.00023 0.01090 -0.01351 -0.00261 0.33656 D2 -2.87593 -0.00042 0.00808 -0.01298 -0.00490 -2.88082 D3 2.50562 0.00049 0.01099 -0.01245 -0.00146 2.50415 D4 -0.70948 0.00029 0.00817 -0.01192 -0.00375 -0.71323 D5 -1.83012 0.00028 0.01140 -0.01356 -0.00216 -1.83228 D6 1.23797 0.00009 0.00858 -0.01303 -0.00445 1.23352 D7 0.26716 0.00005 0.01600 -0.01599 0.00001 0.26716 D8 -2.87616 -0.00044 0.00832 -0.01533 -0.00701 -2.88316 D9 -1.90435 0.00030 0.01662 -0.01660 0.00002 -1.90433 D10 1.23553 -0.00019 0.00894 -0.01593 -0.00699 1.22854 D11 2.43195 0.00062 0.01617 -0.01550 0.00067 2.43261 D12 -0.71137 0.00013 0.00849 -0.01484 -0.00635 -0.71771 Item Value Threshold Converged? Maximum Force 0.004021 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.007834 0.001800 NO RMS Displacement 0.002793 0.001200 NO Predicted change in Energy=-3.983245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 12:10:53 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 -0.006334 -0.010546 0.000291 2 6 0 1.484525 0.000431 0.004053 3 6 0 -0.676194 1.321417 -0.001147 4 1 0 -0.372403 -0.603738 -0.870030 5 1 0 -0.368180 -0.606826 0.870362 6 1 0 2.015283 0.901301 0.319397 7 1 0 2.036072 -0.911170 -0.239073 8 1 0 -0.121907 2.230793 -0.246787 9 1 0 -1.738599 1.405382 0.236966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490904 0.000000 3 C 1.490919 2.532535 0.000000 4 H 1.115052 2.139445 2.133886 0.000000 5 H 1.115126 2.133487 2.138346 1.740400 0.000000 6 H 2.240587 1.092114 2.742862 3.062830 2.873831 7 H 2.244959 1.092855 3.521000 2.508660 2.665314 8 H 2.257877 2.760083 1.092949 2.913031 3.059536 9 H 2.249802 3.523728 1.091995 2.669924 2.515596 6 7 8 9 6 H 0.000000 7 H 1.896675 0.000000 8 H 2.579863 3.811675 0.000000 9 H 3.788472 4.454343 1.878566 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): 37.8089026 9.4707098 8.0060706 Leave Link 202 at Wed Mar 18 12:10:54 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 69.0988438058 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 Wed Mar 18 12:10:56 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= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 12:10:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 12:10:59 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= 0.9835 Leave Link 401 at Wed Mar 18 12:11:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -117.803178313204 DIIS: error= 1.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803178313204 IErMin= 1 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.01D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.78D-05 MaxDP=1.19D-03 OVMax= 1.34D-03 Cycle 2 Pass 1 IDiag 1: E= -117.803183833646 Delta-E= -0.000005520443 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803183833646 IErMin= 2 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-01 0.110D+01 Coeff: -0.973D-01 0.110D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.23D-06 MaxDP=1.73D-04 DE=-5.52D-06 OVMax= 2.80D-04 Cycle 3 Pass 1 IDiag 1: E= -117.803184061354 Delta-E= -0.000000227708 Rises=F Damp=F DIIS: error= 7.84D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803184061354 IErMin= 3 ErrMin= 7.84D-06 ErrMax= 7.84D-06 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 2.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-01 0.126D+00 0.897D+00 Coeff: -0.226D-01 0.126D+00 0.897D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=7.04D-05 DE=-2.28D-07 OVMax= 8.70D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803184075631 Delta-E= -0.000000014277 Rises=F Damp=F DIIS: error= 8.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803184075631 IErMin= 3 ErrMin= 7.84D-06 ErrMax= 8.22D-06 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 3.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.823D-02-0.164D+00 0.440D+00 0.716D+00 Coeff: 0.823D-02-0.164D+00 0.440D+00 0.716D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=2.51D-05 DE=-1.43D-08 OVMax= 3.38D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803184081644 Delta-E= -0.000000006013 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803184081644 IErMin= 5 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 6.92D-10 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-02-0.593D-01 0.631D-01 0.227D+00 0.765D+00 Coeff: 0.388D-02-0.593D-01 0.631D-01 0.227D+00 0.765D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=3.96D-06 DE=-6.01D-09 OVMax= 6.03D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803184081884 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803184081884 IErMin= 6 ErrMin= 2.75D-07 ErrMax= 2.75D-07 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 6.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-03-0.923D-03-0.138D-01-0.319D-03 0.151D+00 0.863D+00 Coeff: 0.293D-03-0.923D-03-0.138D-01-0.319D-03 0.151D+00 0.863D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.89D-08 MaxDP=1.21D-06 DE=-2.40D-10 OVMax= 1.45D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803184081891 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803184081891 IErMin= 7 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 4.76D-12 BMatP= 2.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.325D-02-0.960D-02-0.139D-01 0.180D-01 0.360D+00 Coeff-Com: 0.642D+00 Coeff: -0.114D-03 0.325D-02-0.960D-02-0.139D-01 0.180D-01 0.360D+00 Coeff: 0.642D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=3.54D-07 DE=-7.05D-12 OVMax= 4.22D-07 Cycle 8 Pass 1 IDiag 1: E= -117.803184081893 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.81D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.803184081893 IErMin= 8 ErrMin= 2.81D-08 ErrMax= 2.81D-08 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 4.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-04 0.103D-02-0.166D-02-0.410D-02-0.779D-02 0.297D-01 Coeff-Com: 0.192D+00 0.791D+00 Coeff: -0.604D-04 0.103D-02-0.166D-02-0.410D-02-0.779D-02 0.297D-01 Coeff: 0.192D+00 0.791D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.98D-09 MaxDP=1.09D-07 DE=-1.65D-12 OVMax= 1.80D-07 SCF Done: E(UB+HF-LYP) = -117.803184082 A.U. after 8 cycles Convg = 0.4983D-08 -V/T = 2.0085 S**2 = 0.9836 KE= 1.168084201177D+02 PE=-4.103327565283D+02 EE= 1.066223085228D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9836, after 0.0524 Leave Link 502 at Wed Mar 18 12:11:16 2009, MaxMem= 157286400 cpu: 15.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 12:11:18 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 Wed Mar 18 12:11:22 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 Wed Mar 18 12:11:28 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.96773183D-02-1.33010634D-01 1.50987814D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154560 0.000156857 -0.000924588 2 6 -0.003311825 0.000019109 -0.000870428 3 6 0.000296078 -0.000159089 0.001579776 4 1 0.000587761 -0.000725683 0.000039423 5 1 -0.001058367 0.000213553 0.000264167 6 1 0.002817850 -0.001362648 -0.000043547 7 1 0.001236825 0.001833405 0.000635141 8 1 -0.000390152 -0.000062554 -0.000431289 9 1 -0.000023611 0.000087050 -0.000248656 ------------------------------------------------------------------- Cartesian Forces: Max 0.003311825 RMS 0.001103076 Leave Link 716 at Wed Mar 18 12:11:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003543983 RMS 0.000931528 Search for a local minimum. Step number 3 out of a maximum of 10 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.93D-01 RLast= 1.60D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00024 0.00086 0.00526 0.00647 0.03859 Eigenvalues --- 0.04453 0.08040 0.09483 0.09797 0.10354 Eigenvalues --- 0.11164 0.11627 0.18198 0.29581 0.30011 Eigenvalues --- 0.31648 0.34582 0.35965 0.36019 0.36189 Eigenvalues --- 0.363831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.55810988D-03. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.048 Iteration 1 RMS(Cart)= 0.00625194 RMS(Int)= 0.00004338 Iteration 2 RMS(Cart)= 0.00003887 RMS(Int)= 0.00001315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81740 0.00075 -0.00038 0.00009 -0.00030 2.81710 R2 2.81743 -0.00007 -0.00033 0.00012 -0.00021 2.81722 R3 2.10714 0.00016 0.00019 -0.00007 0.00012 2.10726 R4 2.10728 0.00043 0.00051 -0.00009 0.00042 2.10771 R5 2.06380 0.00023 0.00035 0.00004 0.00039 2.06419 R6 2.06520 -0.00105 -0.00045 -0.00006 -0.00051 2.06468 R7 2.06537 -0.00015 -0.00016 -0.00002 -0.00017 2.06520 R8 2.06357 -0.00002 -0.00002 0.00000 -0.00001 2.06356 A1 2.02941 0.00054 0.00140 -0.00064 0.00075 2.03016 A2 1.91153 -0.00092 -0.00221 -0.00037 -0.00259 1.90894 A3 1.90334 0.00075 0.00176 0.00049 0.00224 1.90558 A4 1.90394 0.00073 0.00228 0.00051 0.00279 1.90673 A5 1.90993 -0.00110 -0.00253 -0.00038 -0.00291 1.90702 A6 1.79057 -0.00008 -0.00100 0.00055 -0.00045 1.79011 A7 2.08608 0.00285 0.00766 0.00022 0.00787 2.09395 A8 2.09205 0.00069 0.00190 0.00069 0.00258 2.09463 A9 2.10255 -0.00354 -0.00983 -0.00098 -0.01081 2.09174 A10 2.11261 0.00024 0.00108 -0.00047 0.00056 2.11317 A11 2.10088 0.00000 -0.00060 0.00044 -0.00020 2.10067 A12 2.06967 -0.00024 -0.00054 0.00003 -0.00055 2.06912 D1 0.33656 -0.00019 -0.00521 0.01436 0.00915 0.34571 D2 -2.88082 -0.00037 -0.00979 0.01333 0.00353 -2.87729 D3 2.50415 0.00044 -0.00292 0.01425 0.01133 2.51549 D4 -0.71323 0.00026 -0.00750 0.01322 0.00572 -0.70752 D5 -1.83228 0.00026 -0.00432 0.01496 0.01063 -1.82164 D6 1.23352 0.00008 -0.00891 0.01392 0.00502 1.23854 D7 0.26716 0.00006 0.00001 0.01483 0.01485 0.28201 D8 -2.88316 -0.00038 -0.01401 0.01452 0.00051 -2.88265 D9 -1.90433 0.00028 0.00004 0.01539 0.01543 -1.88890 D10 1.22854 -0.00016 -0.01399 0.01508 0.00109 1.22963 D11 2.43261 0.00057 0.00133 0.01468 0.01601 2.44863 D12 -0.71771 0.00012 -0.01269 0.01437 0.00168 -0.71603 Item Value Threshold Converged? Maximum Force 0.003544 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.018040 0.001800 NO RMS Displacement 0.006256 0.001200 NO Predicted change in Energy=-8.195494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 12:11:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006756 -0.009454 0.000635 2 6 0 1.483951 0.000949 0.003860 3 6 0 -0.677058 1.322164 0.001434 4 1 0 -0.370659 -0.603656 -0.869984 5 1 0 -0.370957 -0.605280 0.870322 6 1 0 2.022770 0.894431 0.327168 7 1 0 2.037361 -0.908021 -0.243630 8 1 0 -0.127090 2.230695 -0.256333 9 1 0 -1.739301 1.405218 0.240560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490747 0.000000 3 C 1.490810 2.532899 0.000000 4 H 1.115114 2.137459 2.135892 0.000000 5 H 1.115351 2.135171 2.136283 1.740307 0.000000 6 H 2.245575 1.092320 2.752840 3.066910 2.876469 7 H 2.246219 1.092584 3.521627 2.506695 2.670681 8 H 2.258049 2.763137 1.092858 2.910231 3.061304 9 H 2.249572 3.523827 1.091989 2.672464 2.512184 6 7 8 9 6 H 0.000000 7 H 1.890729 0.000000 8 H 2.597686 3.812683 0.000000 9 H 3.797576 4.455187 1.878175 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): 37.8360906 9.4599230 8.0028844 Leave Link 202 at Wed Mar 18 12:11:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0891257042 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 Wed Mar 18 12:11:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 12:11:34 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 12:11:36 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= 0.9837 Leave Link 401 at Wed Mar 18 12:11:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -117.803237057662 DIIS: error= 2.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803237057662 IErMin= 1 ErrMin= 2.79D-04 ErrMax= 2.79D-04 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 4.85D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=2.66D-03 OVMax= 2.96D-03 Cycle 2 Pass 1 IDiag 1: E= -117.803264504256 Delta-E= -0.000027446594 Rises=F Damp=F DIIS: error= 5.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803264504256 IErMin= 2 ErrMin= 5.27D-05 ErrMax= 5.27D-05 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 4.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.110D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=4.00D-04 DE=-2.74D-05 OVMax= 6.92D-04 Cycle 3 Pass 1 IDiag 1: E= -117.803265817214 Delta-E= -0.000001312958 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803265817214 IErMin= 3 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.916D-02-0.593D-01 0.107D+01 Coeff: -0.916D-02-0.593D-01 0.107D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.11D-06 MaxDP=1.48D-04 DE=-1.31D-06 OVMax= 2.03D-04 Cycle 4 Pass 1 IDiag 1: E= -117.803265890693 Delta-E= -0.000000073479 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803265890693 IErMin= 4 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 8.10D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.909D-02-0.182D+00 0.550D+00 0.623D+00 Coeff: 0.909D-02-0.182D+00 0.550D+00 0.623D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=4.26D-05 DE=-7.35D-08 OVMax= 5.66D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803265915616 Delta-E= -0.000000024922 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803265915616 IErMin= 5 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 8.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-02-0.391D-01 0.569D-01 0.164D+00 0.815D+00 Coeff: 0.270D-02-0.391D-01 0.569D-01 0.164D+00 0.815D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=5.58D-06 DE=-2.49D-08 OVMax= 1.04D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803265916276 Delta-E= -0.000000000660 Rises=F Damp=F DIIS: error= 6.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803265916276 IErMin= 6 ErrMin= 6.30D-07 ErrMax= 6.30D-07 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03 0.284D-02-0.227D-01-0.141D-02 0.212D+00 0.809D+00 Coeff: 0.108D-03 0.284D-02-0.227D-01-0.141D-02 0.212D+00 0.809D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=2.16D-06 DE=-6.60D-10 OVMax= 2.51D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803265916316 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803265916316 IErMin= 7 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.307D-02-0.108D-01-0.921D-02 0.310D-01 0.279D+00 Coeff-Com: 0.707D+00 Coeff: -0.108D-03 0.307D-02-0.108D-01-0.921D-02 0.310D-01 0.279D+00 Coeff: 0.707D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=6.77D-07 DE=-4.02D-11 OVMax= 8.59D-07 Cycle 8 Pass 1 IDiag 1: E= -117.803265916319 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.803265916319 IErMin= 8 ErrMin= 6.18D-08 ErrMax= 6.18D-08 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-04 0.698D-03-0.900D-03-0.309D-02-0.165D-01-0.656D-02 Coeff-Com: 0.249D+00 0.777D+00 Coeff: -0.536D-04 0.698D-03-0.900D-03-0.309D-02-0.165D-01-0.656D-02 Coeff: 0.249D+00 0.777D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=2.15D-07 DE=-3.47D-12 OVMax= 2.76D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803265916320 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.21D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.803265916320 IErMin= 9 ErrMin= 2.21D-08 ErrMax= 2.21D-08 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 1.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-05-0.163D-03 0.980D-03 0.194D-03-0.784D-02-0.332D-01 Coeff-Com: -0.161D-01 0.196D+00 0.860D+00 Coeff: -0.189D-05-0.163D-03 0.980D-03 0.194D-03-0.784D-02-0.332D-01 Coeff: -0.161D-01 0.196D+00 0.860D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=1.06D-07 DE=-5.12D-13 OVMax= 1.22D-07 SCF Done: E(UB+HF-LYP) = -117.803265916 A.U. after 9 cycles Convg = 0.4368D-08 -V/T = 2.0085 S**2 = 0.9836 KE= 1.168080657236D+02 PE=-4.103123616846D+02 EE= 1.066119043404D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9836, after 0.0523 Leave Link 502 at Wed Mar 18 12:11:55 2009, MaxMem= 157286400 cpu: 16.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Mar 18 12:11:57 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 Wed Mar 18 12:11:58 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 Wed Mar 18 12:12:04 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.99858019D-02-1.33385465D-01 1.29818704D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118853 0.000097145 -0.000675008 2 6 -0.002319646 0.000061388 -0.000633990 3 6 0.000250861 -0.000095612 0.001231630 4 1 0.000432092 -0.000516512 0.000025745 5 1 -0.000760896 0.000156429 0.000177991 6 1 0.001969933 -0.000989878 0.000010253 7 1 0.000866392 0.001278910 0.000440067 8 1 -0.000299950 -0.000052518 -0.000397822 9 1 -0.000019933 0.000060649 -0.000178866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319646 RMS 0.000785788 Leave Link 716 at Wed Mar 18 12:12:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002484677 RMS 0.000655446 Search for a local minimum. Step number 4 out of a maximum of 10 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 9.99D-01 RLast= 3.65D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.969 Quartic linear search produced a step of 1.93868. Iteration 1 RMS(Cart)= 0.01209703 RMS(Int)= 0.00016306 Iteration 2 RMS(Cart)= 0.00014551 RMS(Int)= 0.00005061 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81710 0.00052 -0.00058 0.00000 -0.00058 2.81653 R2 2.81722 -0.00005 -0.00040 0.00000 -0.00040 2.81682 R3 2.10726 0.00011 0.00022 0.00000 0.00022 2.10748 R4 2.10771 0.00030 0.00082 0.00000 0.00082 2.10853 R5 2.06419 0.00017 0.00076 0.00000 0.00076 2.06494 R6 2.06468 -0.00073 -0.00099 0.00000 -0.00099 2.06369 R7 2.06520 -0.00010 -0.00033 0.00000 -0.00033 2.06487 R8 2.06356 -0.00001 -0.00002 0.00000 -0.00002 2.06354 A1 2.03016 0.00038 0.00145 0.00000 0.00145 2.03161 A2 1.90894 -0.00064 -0.00501 0.00000 -0.00502 1.90392 A3 1.90558 0.00052 0.00435 0.00000 0.00436 1.90994 A4 1.90673 0.00051 0.00542 0.00000 0.00542 1.91216 A5 1.90702 -0.00077 -0.00564 0.00000 -0.00564 1.90138 A6 1.79011 -0.00006 -0.00088 0.00000 -0.00086 1.78925 A7 2.09395 0.00200 0.01526 0.00000 0.01524 2.10919 A8 2.09463 0.00048 0.00501 0.00000 0.00499 2.09963 A9 2.09174 -0.00248 -0.02095 0.00000 -0.02097 2.07077 A10 2.11317 0.00017 0.00109 0.00000 0.00092 2.11409 A11 2.10067 0.00000 -0.00039 0.00000 -0.00055 2.10012 A12 2.06912 -0.00017 -0.00107 0.00000 -0.00123 2.06788 D1 0.34571 -0.00010 0.01774 0.00000 0.01774 0.36346 D2 -2.87729 -0.00025 0.00685 0.00000 0.00685 -2.87044 D3 2.51549 0.00034 0.02197 0.00000 0.02197 2.53746 D4 -0.70752 0.00019 0.01108 0.00000 0.01108 -0.69643 D5 -1.82164 0.00021 0.02062 0.00000 0.02061 -1.80103 D6 1.23854 0.00007 0.00973 0.00000 0.00972 1.24826 D7 0.28201 0.00010 0.02878 0.00000 0.02878 0.31079 D8 -2.88265 -0.00027 0.00099 0.00000 0.00100 -2.88165 D9 -1.88890 0.00026 0.02991 0.00000 0.02990 -1.85900 D10 1.22963 -0.00012 0.00212 0.00000 0.00211 1.23174 D11 2.44863 0.00046 0.03104 0.00000 0.03104 2.47967 D12 -0.71603 0.00008 0.00326 0.00000 0.00326 -0.71277 Item Value Threshold Converged? Maximum Force 0.002485 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.034643 0.001800 NO RMS Displacement 0.012110 0.001200 NO Predicted change in Energy=-8.969880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 12:12:07 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 -0.007529 -0.007247 0.001305 2 6 0 1.482883 0.002005 0.003566 3 6 0 -0.678650 1.323711 0.006412 4 1 0 -0.367196 -0.603387 -0.869901 5 1 0 -0.376359 -0.602180 0.870211 6 1 0 2.037230 0.880776 0.341941 7 1 0 2.039861 -0.901819 -0.252301 8 1 0 -0.137385 2.230343 -0.274666 9 1 0 -1.740594 1.404843 0.247465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490442 0.000000 3 C 1.490597 2.533602 0.000000 4 H 1.115232 2.133597 2.139775 0.000000 5 H 1.115786 2.138432 2.132273 1.740137 0.000000 6 H 2.255141 1.092720 2.772143 3.074503 2.881604 7 H 2.248640 1.092058 3.522814 2.502881 2.681032 8 H 2.258281 2.769146 1.092682 2.904676 3.064480 9 H 2.249024 3.523953 1.091977 2.677259 2.505413 6 7 8 9 6 H 0.000000 7 H 1.879036 0.000000 8 H 2.632581 3.814621 0.000000 9 H 3.815171 4.456713 1.877325 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): 37.8921967 9.4388124 7.9968746 Leave Link 202 at Wed Mar 18 12:12:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0708618542 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 Wed Mar 18 12:12:10 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= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 12:12:11 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 12:12:13 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= 0.9837 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= -117.832791382137 Leave Link 401 at Wed Mar 18 12:12:14 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. 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= -117.803230058038 DIIS: error= 5.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803230058038 IErMin= 1 ErrMin= 5.39D-04 ErrMax= 5.39D-04 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.05D-04 MaxDP=5.10D-03 OVMax= 5.72D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803332514970 Delta-E= -0.000102456933 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803332514970 IErMin= 2 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 4.61D-06 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.104D+00 0.110D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.104D+00 0.110D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.43D-05 MaxDP=7.65D-04 DE=-1.02D-04 OVMax= 1.32D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803337431338 Delta-E= -0.000004916368 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803337431338 IErMin= 3 ErrMin= 3.26D-05 ErrMax= 3.26D-05 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 4.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-02-0.899D-01 0.110D+01 Coeff: -0.645D-02-0.899D-01 0.110D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=2.93D-04 DE=-4.92D-06 OVMax= 4.01D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803337712739 Delta-E= -0.000000281400 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803337712739 IErMin= 4 ErrMin= 2.75D-05 ErrMax= 2.75D-05 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 4.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.891D-02-0.179D+00 0.547D+00 0.623D+00 Coeff: 0.891D-02-0.179D+00 0.547D+00 0.623D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=7.74D-05 DE=-2.81D-07 OVMax= 1.01D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803355331825 Delta-E= -0.000017619087 Rises=F Damp=F DIIS: error= 6.27D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803355331825 IErMin= 1 ErrMin= 6.27D-06 ErrMax= 6.27D-06 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 2.45D-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=4.34D-06 MaxDP=7.74D-05 DE=-1.76D-05 OVMax= 5.10D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803355337164 Delta-E= -0.000000005339 Rises=F Damp=F DIIS: error= 6.95D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803355337164 IErMin= 1 ErrMin= 6.27D-06 ErrMax= 6.95D-06 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D+00 0.602D+00 Coeff: 0.398D+00 0.602D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.19D-07 MaxDP=1.64D-05 DE=-5.34D-09 OVMax= 1.91D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803355340316 Delta-E= -0.000000003153 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803355340316 IErMin= 3 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-01 0.235D+00 0.786D+00 Coeff: -0.213D-01 0.235D+00 0.786D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.66D-07 MaxDP=4.85D-06 DE=-3.15D-09 OVMax= 6.53D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803355340712 Delta-E= -0.000000000396 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803355340712 IErMin= 4 ErrMin= 2.62D-07 ErrMax= 2.62D-07 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.483D-01 0.211D+00 0.757D+00 Coeff: -0.165D-01 0.483D-01 0.211D+00 0.757D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.48D-08 MaxDP=7.48D-07 DE=-3.96D-10 OVMax= 1.18D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803355340722 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 7.43D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803355340722 IErMin= 5 ErrMin= 7.43D-08 ErrMax= 7.43D-08 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 2.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-03-0.195D-01-0.602D-01 0.548D-01 0.102D+01 Coeff: 0.650D-03-0.195D-01-0.602D-01 0.548D-01 0.102D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=3.45D-07 DE=-9.38D-12 OVMax= 6.01D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803355340723 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.13D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803355340723 IErMin= 6 ErrMin= 3.13D-08 ErrMax= 3.13D-08 EMaxC= 1.00D-01 BMatC= 6.35D-13 BMatP= 2.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.135D-01-0.479D-01-0.542D-01 0.450D+00 0.664D+00 Coeff: 0.199D-02-0.135D-01-0.479D-01-0.542D-01 0.450D+00 0.664D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.90D-09 MaxDP=1.43D-07 DE=-1.19D-12 OVMax= 1.72D-07 SCF Done: E(UB+HF-LYP) = -117.803355341 A.U. after 10 cycles Convg = 0.6901D-08 -V/T = 2.0085 S**2 = 0.9836 KE= 1.168074700956D+02 PE=-4.102738253517D+02 EE= 1.065921380613D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9836, after 0.0522 Leave Link 502 at Wed Mar 18 12:12:30 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 Wed Mar 18 12:12:31 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 Wed Mar 18 12:12:33 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 Wed Mar 18 12:12:39 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.06815405D-02-1.34298472D-01 8.84128677D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059729 -0.000041191 -0.000180252 2 6 -0.000396737 0.000121858 -0.000178530 3 6 0.000158662 0.000019815 0.000552407 4 1 0.000124876 -0.000110428 -0.000003970 5 1 -0.000183196 0.000040480 0.000017181 6 1 0.000349572 -0.000221899 0.000138976 7 1 0.000145886 0.000195087 0.000028870 8 1 -0.000120024 -0.000017672 -0.000333510 9 1 -0.000019311 0.000013951 -0.000041172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552407 RMS 0.000193891 Leave Link 716 at Wed Mar 18 12:12:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000419978 RMS 0.000133100 Search for a local minimum. Step number 5 out of a maximum of 10 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.00024 0.00086 0.00528 0.00647 0.03859 Eigenvalues --- 0.04454 0.08039 0.09547 0.09736 0.10320 Eigenvalues --- 0.11172 0.11601 0.18202 0.29581 0.30010 Eigenvalues --- 0.31632 0.34532 0.35988 0.36023 0.36183 Eigenvalues --- 0.363831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.53237196D-04. Quartic linear search produced a step of 0.47090. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.049 Iteration 1 RMS(Cart)= 0.01734682 RMS(Int)= 0.00025465 Iteration 2 RMS(Cart)= 0.00024963 RMS(Int)= 0.00003337 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81653 0.00010 -0.00027 0.00020 -0.00007 2.81646 R2 2.81682 0.00001 -0.00019 0.00018 -0.00001 2.81681 R3 2.10748 0.00002 0.00011 -0.00006 0.00004 2.10753 R4 2.10853 0.00005 0.00039 -0.00027 0.00012 2.10865 R5 2.06494 0.00004 0.00036 -0.00001 0.00034 2.06529 R6 2.06369 -0.00009 -0.00047 0.00004 -0.00042 2.06327 R7 2.06487 0.00001 -0.00016 0.00001 -0.00015 2.06472 R8 2.06354 0.00001 -0.00001 0.00000 -0.00001 2.06353 A1 2.03161 0.00006 0.00068 -0.00126 -0.00058 2.03103 A2 1.90392 -0.00011 -0.00236 -0.00011 -0.00247 1.90145 A3 1.90994 0.00009 0.00205 0.00040 0.00245 1.91239 A4 1.91216 0.00009 0.00255 0.00016 0.00272 1.91487 A5 1.90138 -0.00012 -0.00266 0.00017 -0.00248 1.89890 A6 1.78925 -0.00001 -0.00041 0.00092 0.00052 1.78977 A7 2.10919 0.00036 0.00718 -0.00119 0.00597 2.11517 A8 2.09963 0.00005 0.00235 0.00042 0.00276 2.10239 A9 2.07077 -0.00042 -0.00987 0.00055 -0.00934 2.06143 A10 2.11409 0.00003 0.00044 -0.00101 -0.00069 2.11341 A11 2.10012 0.00000 -0.00026 0.00060 0.00024 2.10036 A12 2.06788 -0.00004 -0.00058 0.00010 -0.00059 2.06730 D1 0.36346 0.00007 0.00836 0.01941 0.02776 0.39122 D2 -2.87044 -0.00002 0.00323 0.01656 0.01979 -2.85064 D3 2.53746 0.00015 0.01035 0.01857 0.02892 2.56638 D4 -0.69643 0.00006 0.00522 0.01573 0.02095 -0.67548 D5 -1.80103 0.00012 0.00971 0.01980 0.02951 -1.77152 D6 1.24826 0.00003 0.00458 0.01696 0.02154 1.26980 D7 0.31079 0.00018 0.01355 0.02567 0.03922 0.35001 D8 -2.88165 -0.00005 0.00047 0.01852 0.01900 -2.86265 D9 -1.85900 0.00020 0.01408 0.02665 0.04073 -1.81828 D10 1.23174 -0.00003 0.00100 0.01950 0.02050 1.25224 D11 2.47967 0.00024 0.01462 0.02540 0.04001 2.51969 D12 -0.71277 0.00000 0.00154 0.01825 0.01979 -0.69298 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.059089 0.001800 NO RMS Displacement 0.017340 0.001200 NO Predicted change in Energy=-3.341507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 12:12:41 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 -0.008029 -0.006489 0.001690 2 6 0 1.482340 0.003017 0.005667 3 6 0 -0.678615 1.324726 0.008035 4 1 0 -0.363989 -0.602890 -0.870889 5 1 0 -0.380358 -0.600810 0.869605 6 1 0 2.041853 0.868711 0.368921 7 1 0 2.042257 -0.893381 -0.268309 8 1 0 -0.146626 2.225943 -0.305934 9 1 0 -1.736573 1.408218 0.265247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490404 0.000000 3 C 1.490590 2.533109 0.000000 4 H 1.115256 2.131761 2.141775 0.000000 5 H 1.115850 2.140242 2.130480 1.740572 0.000000 6 H 2.258949 1.092902 2.781930 3.080717 2.877027 7 H 2.250144 1.091833 3.521294 2.497500 2.692492 8 H 2.257786 2.773450 1.092604 2.892874 3.070351 9 H 2.249161 3.521842 1.091973 2.686885 2.498151 6 7 8 9 6 H 0.000000 7 H 1.873775 0.000000 8 H 2.662133 3.810880 0.000000 9 H 3.818157 4.456636 1.876927 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): 37.8677472 9.4275395 8.0018617 Leave Link 202 at Wed Mar 18 12:12:43 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 69.0631923589 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 Wed Mar 18 12:12:44 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 Wed Mar 18 12:12:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 12:12:47 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= 0.9837 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= -117.832785412877 Leave Link 401 at Wed Mar 18 12:12:48 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= -117.803132459957 DIIS: error= 9.99D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803132459957 IErMin= 1 ErrMin= 9.99D-04 ErrMax= 9.99D-04 EMaxC= 1.00D-01 BMatC= 3.57D-04 BMatP= 3.57D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.99D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.94D-04 MaxDP=7.08D-03 OVMax= 8.10D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803359119420 Delta-E= -0.000226659462 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803359119420 IErMin= 2 ErrMin= 1.57D-04 ErrMax= 1.57D-04 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 3.57D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: -0.125D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.125D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.84D-05 MaxDP=1.07D-03 DE=-2.27D-04 OVMax= 2.53D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803371941575 Delta-E= -0.000012822156 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803371941575 IErMin= 3 ErrMin= 5.39D-05 ErrMax= 5.39D-05 EMaxC= 1.00D-01 BMatC= 6.71D-07 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-01-0.309D+00 0.129D+01 Coeff: 0.147D-01-0.309D+00 0.129D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=4.41D-04 DE=-1.28D-05 OVMax= 7.10D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803372689588 Delta-E= -0.000000748013 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803372689588 IErMin= 4 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 9.05D-08 BMatP= 6.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.868D-02-0.136D+00 0.429D+00 0.699D+00 Coeff: 0.868D-02-0.136D+00 0.429D+00 0.699D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=6.40D-05 DE=-7.48D-07 OVMax= 7.40D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803387675779 Delta-E= -0.000014986191 Rises=F Damp=F DIIS: error= 5.84D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803387675779 IErMin= 1 ErrMin= 5.84D-06 ErrMax= 5.84D-06 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 2.94D-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=3.03D-06 MaxDP=6.40D-05 DE=-1.50D-05 OVMax= 5.85D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803387680153 Delta-E= -0.000000004374 Rises=F Damp=F DIIS: error= 6.32D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803387680153 IErMin= 1 ErrMin= 5.84D-06 ErrMax= 6.32D-06 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D+00 0.549D+00 Coeff: 0.451D+00 0.549D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.73D-05 DE=-4.37D-09 OVMax= 2.77D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803387685824 Delta-E= -0.000000005671 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803387685824 IErMin= 3 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 9.04D-10 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-01 0.146D+00 0.889D+00 Coeff: -0.357D-01 0.146D+00 0.889D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=5.91D-06 DE=-5.67D-09 OVMax= 5.84D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803387686093 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803387686093 IErMin= 4 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 9.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.384D-01 0.275D+00 0.703D+00 Coeff: -0.167D-01 0.384D-01 0.275D+00 0.703D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.38D-08 MaxDP=7.03D-07 DE=-2.69D-10 OVMax= 1.19D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803387686099 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803387686099 IErMin= 5 ErrMin= 8.94D-08 ErrMax= 8.94D-08 EMaxC= 1.00D-01 BMatC= 4.72D-12 BMatP= 2.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.184D-01-0.966D-01 0.253D+00 0.860D+00 Coeff: 0.192D-02-0.184D-01-0.966D-01 0.253D+00 0.860D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=4.43D-07 DE=-6.37D-12 OVMax= 6.45D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803387686101 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803387686101 IErMin= 6 ErrMin= 2.35D-08 ErrMax= 2.35D-08 EMaxC= 1.00D-01 BMatC= 2.61D-13 BMatP= 4.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.858D-02-0.513D-01 0.367D-02 0.226D+00 0.828D+00 Coeff: 0.201D-02-0.858D-02-0.513D-01 0.367D-02 0.226D+00 0.828D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.04D-09 MaxDP=1.19D-07 DE=-1.85D-12 OVMax= 1.86D-07 SCF Done: E(UB+HF-LYP) = -117.803387686 A.U. after 10 cycles Convg = 0.6037D-08 -V/T = 2.0085 S**2 = 0.9833 KE= 1.168072724712D+02 PE=-4.102576719719D+02 EE= 1.065838194556D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9833, after 0.0522 Leave Link 502 at Wed Mar 18 12:13:04 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 Wed Mar 18 12:13:06 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 Wed Mar 18 12:13:07 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 Wed Mar 18 12:13:13 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.14565342D-02-1.35252358D-01 5.69286463D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061711 -0.000149353 0.000059870 2 6 0.000470248 0.000149728 0.000045894 3 6 0.000126626 0.000064287 0.000196643 4 1 -0.000012494 0.000081802 -0.000021150 5 1 0.000079713 -0.000011425 -0.000046231 6 1 -0.000365649 0.000138552 0.000200985 7 1 -0.000174417 -0.000287744 -0.000184040 8 1 -0.000038846 0.000012361 -0.000286904 9 1 -0.000023470 0.000001792 0.000034932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470248 RMS 0.000169557 Leave Link 716 at Wed Mar 18 12:13:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000507109 RMS 0.000145677 Search for a local minimum. Step number 6 out of a maximum of 10 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 9.68D-01 RLast= 9.95D-02 DXMaxT set to 1.00D-01 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.964 Quartic linear search produced a step of 1.00498. Iteration 1 RMS(Cart)= 0.01740514 RMS(Int)= 0.00025685 Iteration 2 RMS(Cart)= 0.00025128 RMS(Int)= 0.00003565 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81646 -0.00007 -0.00007 0.00000 -0.00007 2.81638 R2 2.81681 0.00004 -0.00001 0.00000 -0.00001 2.81679 R3 2.10753 -0.00002 0.00004 0.00000 0.00004 2.10757 R4 2.10865 -0.00006 0.00012 0.00000 0.00012 2.10877 R5 2.06529 -0.00001 0.00035 0.00000 0.00035 2.06563 R6 2.06327 0.00019 -0.00043 0.00000 -0.00043 2.06284 R7 2.06472 0.00007 -0.00015 0.00000 -0.00015 2.06457 R8 2.06353 0.00003 -0.00001 0.00000 -0.00001 2.06352 A1 2.03103 -0.00011 -0.00058 0.00000 -0.00058 2.03045 A2 1.90145 0.00014 -0.00248 0.00000 -0.00248 1.89897 A3 1.91239 -0.00010 0.00246 0.00000 0.00246 1.91485 A4 1.91487 -0.00010 0.00273 0.00000 0.00273 1.91761 A5 1.89890 0.00017 -0.00250 0.00000 -0.00250 1.89640 A6 1.78977 0.00001 0.00053 0.00000 0.00053 1.79031 A7 2.11517 -0.00036 0.00600 0.00000 0.00599 2.12116 A8 2.10239 -0.00015 0.00278 0.00000 0.00276 2.10515 A9 2.06143 0.00051 -0.00939 0.00000 -0.00940 2.05203 A10 2.11341 -0.00002 -0.00069 0.00000 -0.00080 2.11260 A11 2.10036 0.00000 0.00024 0.00000 0.00012 2.10048 A12 2.06730 0.00001 -0.00059 0.00000 -0.00070 2.06659 D1 0.39122 0.00015 0.02790 0.00000 0.02790 0.41912 D2 -2.85064 0.00009 0.01989 0.00000 0.01989 -2.83075 D3 2.56638 0.00005 0.02906 0.00000 0.02906 2.59544 D4 -0.67548 -0.00001 0.02105 0.00000 0.02106 -0.65443 D5 -1.77152 0.00008 0.02966 0.00000 0.02966 -1.74187 D6 1.26980 0.00003 0.02165 0.00000 0.02165 1.29145 D7 0.35001 0.00020 0.03942 0.00000 0.03941 0.38943 D8 -2.86265 0.00005 0.01909 0.00000 0.01909 -2.84356 D9 -1.81828 0.00017 0.04093 0.00000 0.04092 -1.77735 D10 1.25224 0.00002 0.02060 0.00000 0.02060 1.27284 D11 2.51969 0.00012 0.04021 0.00000 0.04021 2.55990 D12 -0.69298 -0.00003 0.01989 0.00000 0.01989 -0.67309 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.058709 0.001800 NO RMS Displacement 0.017398 0.001200 NO Predicted change in Energy=-1.241088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 12:13:16 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 -0.008461 -0.005609 0.002058 2 6 0 1.481861 0.004056 0.007845 3 6 0 -0.678428 1.325904 0.009598 4 1 0 -0.360682 -0.602256 -0.871899 5 1 0 -0.384392 -0.599277 0.868949 6 1 0 2.046523 0.855883 0.395639 7 1 0 2.044712 -0.884529 -0.284086 8 1 0 -0.156735 2.221066 -0.337002 9 1 0 -1.732139 1.411808 0.282930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490365 0.000000 3 C 1.490583 2.532614 0.000000 4 H 1.115279 2.129913 2.143782 0.000000 5 H 1.115915 2.142058 2.128677 1.741012 0.000000 6 H 2.262749 1.093085 2.792007 3.086658 2.872431 7 H 2.251643 1.091608 3.519624 2.492212 2.703961 8 H 2.257218 2.778318 1.092525 2.880774 3.075790 9 H 2.249228 3.519550 1.091970 2.696475 2.490844 6 7 8 9 6 H 0.000000 7 H 1.868438 0.000000 8 H 2.693480 3.807084 0.000000 9 H 3.821000 4.456374 1.876463 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): 37.8440335 9.4154223 8.0073046 Leave Link 202 at Wed Mar 18 12:13:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0554688763 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 Wed Mar 18 12:13:19 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 Wed Mar 18 12:13:20 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 12:13:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9835 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.832727973674 Leave Link 401 at Wed Mar 18 12:13:23 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= -117.803144909875 DIIS: error= 9.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803144909875 IErMin= 1 ErrMin= 9.91D-04 ErrMax= 9.91D-04 EMaxC= 1.00D-01 BMatC= 3.58D-04 BMatP= 3.58D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 RMSDP=2.94D-04 MaxDP=7.02D-03 OVMax= 8.10D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803373049064 Delta-E= -0.000228139190 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803373049064 IErMin= 2 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 3.58D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: -0.125D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.125D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.85D-05 MaxDP=1.05D-03 DE=-2.28D-04 OVMax= 2.69D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803386000978 Delta-E= -0.000012951913 Rises=F Damp=F DIIS: error= 5.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803386000978 IErMin= 3 ErrMin= 5.40D-05 ErrMax= 5.40D-05 EMaxC= 1.00D-01 BMatC= 6.89D-07 BMatP= 1.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-01-0.301D+00 0.129D+01 Coeff: 0.137D-01-0.301D+00 0.129D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=4.36D-04 DE=-1.30D-05 OVMax= 7.60D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803386753429 Delta-E= -0.000000752451 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803386753429 IErMin= 4 ErrMin= 1.75D-05 ErrMax= 1.75D-05 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 6.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.928D-02-0.148D+00 0.473D+00 0.666D+00 Coeff: 0.928D-02-0.148D+00 0.473D+00 0.666D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=6.96D-05 DE=-7.52D-07 OVMax= 7.96D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803399437292 Delta-E= -0.000012683864 Rises=F Damp=F DIIS: error= 5.68D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803399437292 IErMin= 1 ErrMin= 5.68D-06 ErrMax= 5.68D-06 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 2.95D-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=3.31D-06 MaxDP=6.96D-05 DE=-1.27D-05 OVMax= 5.92D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803399441859 Delta-E= -0.000000004566 Rises=F Damp=F DIIS: error= 6.83D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803399441859 IErMin= 1 ErrMin= 5.68D-06 ErrMax= 6.83D-06 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D+00 0.549D+00 Coeff: 0.451D+00 0.549D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.60D-05 DE=-4.57D-09 OVMax= 2.69D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803399447524 Delta-E= -0.000000005665 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803399447524 IErMin= 3 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 9.37D-10 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-01 0.148D+00 0.890D+00 Coeff: -0.377D-01 0.148D+00 0.890D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=5.72D-06 DE=-5.67D-09 OVMax= 5.72D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803399447802 Delta-E= -0.000000000279 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803399447802 IErMin= 4 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 9.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.374D-01 0.264D+00 0.715D+00 Coeff: -0.166D-01 0.374D-01 0.264D+00 0.715D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.30D-08 MaxDP=6.77D-07 DE=-2.79D-10 OVMax= 1.17D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803399447809 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 9.23D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803399447809 IErMin= 5 ErrMin= 9.23D-08 ErrMax= 9.23D-08 EMaxC= 1.00D-01 BMatC= 5.16D-12 BMatP= 2.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-02-0.195D-01-0.102D+00 0.276D+00 0.843D+00 Coeff: 0.226D-02-0.195D-01-0.102D+00 0.276D+00 0.843D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=4.35D-07 DE=-6.37D-12 OVMax= 6.31D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803399447811 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803399447811 IErMin= 6 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 5.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02-0.771D-02-0.455D-01 0.453D-02 0.187D+00 0.860D+00 Coeff: 0.187D-02-0.771D-02-0.455D-01 0.453D-02 0.187D+00 0.860D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.54D-09 MaxDP=1.10D-07 DE=-1.96D-12 OVMax= 1.69D-07 SCF Done: E(UB+HF-LYP) = -117.803399448 A.U. after 10 cycles Convg = 0.5543D-08 -V/T = 2.0085 S**2 = 0.9831 KE= 1.168071201809D+02 PE=-4.102413442721D+02 EE= 1.065753557671D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9831, after 0.0521 Leave Link 502 at Wed Mar 18 12:13:39 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 Wed Mar 18 12:13:40 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 Wed Mar 18 12:13:42 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 Wed Mar 18 12:13:48 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.23895129D-02-1.36367252D-01 2.55862298D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080121 -0.000288308 0.000312171 2 6 0.001344195 0.000171338 0.000282028 3 6 0.000085160 0.000098769 -0.000178784 4 1 -0.000153822 0.000284636 -0.000038984 5 1 0.000352135 -0.000065067 -0.000104041 6 1 -0.001079487 0.000512519 0.000273688 7 1 -0.000493629 -0.000765626 -0.000427523 8 1 0.000054055 0.000055351 -0.000233485 9 1 -0.000028485 -0.000003613 0.000114931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344195 RMS 0.000429772 Leave Link 716 at Wed Mar 18 12:13:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001441271 RMS 0.000380113 Search for a local minimum. Step number 7 out of a maximum of 10 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- -0.00037 0.00086 0.00545 0.00647 0.03861 Eigenvalues --- 0.04474 0.07635 0.08045 0.09679 0.10320 Eigenvalues --- 0.11149 0.11578 0.18248 0.29582 0.30010 Eigenvalues --- 0.31537 0.34387 0.35933 0.36035 0.36179 Eigenvalues --- 0.363681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.00426364D-04. Quartic linear search produced a step of 0.03710. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.066 Iteration 1 RMS(Cart)= 0.01859590 RMS(Int)= 0.00026283 Iteration 2 RMS(Cart)= 0.00026965 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81638 -0.00023 0.00000 0.00037 0.00036 2.81674 R2 2.81679 0.00008 0.00000 0.00032 0.00031 2.81711 R3 2.10757 -0.00007 0.00000 -0.00012 -0.00012 2.10745 R4 2.10877 -0.00017 0.00000 -0.00053 -0.00053 2.10824 R5 2.06563 -0.00006 0.00001 -0.00014 -0.00013 2.06550 R6 2.06284 0.00048 -0.00002 0.00022 0.00020 2.06304 R7 2.06457 0.00015 -0.00001 0.00005 0.00005 2.06462 R8 2.06352 0.00006 0.00000 0.00000 0.00000 2.06352 A1 2.03045 -0.00030 -0.00002 -0.00211 -0.00213 2.02832 A2 1.89897 0.00040 -0.00009 0.00061 0.00052 1.89949 A3 1.91485 -0.00029 0.00009 -0.00008 0.00001 1.91486 A4 1.91761 -0.00029 0.00010 -0.00059 -0.00048 1.91712 A5 1.89640 0.00049 -0.00009 0.00111 0.00102 1.89742 A6 1.79031 0.00003 0.00002 0.00150 0.00152 1.79183 A7 2.12116 -0.00110 0.00022 -0.00424 -0.00402 2.11714 A8 2.10515 -0.00035 0.00010 -0.00012 -0.00002 2.10513 A9 2.05203 0.00144 -0.00035 0.00409 0.00374 2.05577 A10 2.11260 -0.00007 -0.00003 -0.00177 -0.00181 2.11079 A11 2.10048 0.00001 0.00000 0.00093 0.00092 2.10140 A12 2.06659 0.00005 -0.00003 0.00032 0.00028 2.06688 D1 0.41912 0.00022 0.00104 0.02707 0.02811 0.44723 D2 -2.83075 0.00021 0.00074 0.02429 0.02503 -2.80572 D3 2.59544 -0.00006 0.00108 0.02520 0.02628 2.62172 D4 -0.65443 -0.00007 0.00078 0.02242 0.02320 -0.63123 D5 -1.74187 0.00004 0.00110 0.02725 0.02835 -1.71352 D6 1.29145 0.00002 0.00080 0.02446 0.02527 1.31671 D7 0.38943 0.00021 0.00146 0.03502 0.03648 0.42591 D8 -2.84356 0.00015 0.00071 0.02828 0.02899 -2.81457 D9 -1.77735 0.00014 0.00152 0.03631 0.03783 -1.73953 D10 1.27284 0.00008 0.00076 0.02957 0.03034 1.30318 D11 2.55990 0.00000 0.00149 0.03426 0.03575 2.59565 D12 -0.67309 -0.00006 0.00074 0.02752 0.02826 -0.64483 Item Value Threshold Converged? Maximum Force 0.001441 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.061654 0.001800 NO RMS Displacement 0.018598 0.001200 NO Predicted change in Energy=-4.118364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 12:13:50 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 -0.008505 -0.006277 0.002027 2 6 0 1.481983 0.004697 0.011278 3 6 0 -0.676888 1.326226 0.007805 4 1 0 -0.358705 -0.601652 -0.873527 5 1 0 -0.385851 -0.599768 0.868064 6 1 0 2.041127 0.847894 0.424877 7 1 0 2.046404 -0.875907 -0.301464 8 1 0 -0.163576 2.213763 -0.369628 9 1 0 -1.723729 1.418067 0.304600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490557 0.000000 3 C 1.490750 2.531240 0.000000 4 H 1.115216 2.130416 2.143525 0.000000 5 H 1.115635 2.142024 2.129367 1.741804 0.000000 6 H 2.260399 1.093018 2.791122 3.089698 2.860484 7 H 2.251891 1.091715 3.515873 2.487373 2.712917 8 H 2.256270 2.780814 1.092550 2.866802 3.081760 9 H 2.249956 3.515714 1.091970 2.707497 2.485773 6 7 8 9 6 H 0.000000 7 H 1.870585 0.000000 8 H 2.712481 3.799305 0.000000 9 H 3.809686 4.454608 1.876644 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): 37.7520540 9.4148364 8.0212715 Leave Link 202 at Wed Mar 18 12:13:52 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 69.0587010850 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 Wed Mar 18 12:13:53 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 Wed Mar 18 12:13:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 12:13:56 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= 0.9832 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= -117.832709348689 Leave Link 401 at Wed Mar 18 12:13:58 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= -117.803150495783 DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803150495783 IErMin= 1 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 4.01D-04 BMatP= 4.01D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.159 Goal= None Shift= 0.000 GapD= 0.159 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.10D-04 MaxDP=6.54D-03 OVMax= 9.05D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803409033687 Delta-E= -0.000258537904 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803409033687 IErMin= 2 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 4.01D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.127D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.127D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.19D-05 MaxDP=9.70D-04 DE=-2.59D-04 OVMax= 3.15D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803423779837 Delta-E= -0.000014746150 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803423779837 IErMin= 3 ErrMin= 5.96D-05 ErrMax= 5.96D-05 EMaxC= 1.00D-01 BMatC= 9.05D-07 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-02-0.216D+00 0.121D+01 Coeff: 0.506D-02-0.216D+00 0.121D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=3.75D-04 DE=-1.47D-05 OVMax= 8.42D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803424562932 Delta-E= -0.000000783096 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803424562932 IErMin= 4 ErrMin= 4.48D-05 ErrMax= 4.48D-05 EMaxC= 1.00D-01 BMatC= 4.89D-07 BMatP= 9.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01-0.192D+00 0.613D+00 0.567D+00 Coeff: 0.119D-01-0.192D+00 0.613D+00 0.567D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=8.95D-05 DE=-7.83D-07 OVMax= 1.34D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803436420516 Delta-E= -0.000011857583 Rises=F Damp=F DIIS: error= 6.32D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803436420516 IErMin= 1 ErrMin= 6.32D-06 ErrMax= 6.32D-06 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 2.31D-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=5.43D-06 MaxDP=8.95D-05 DE=-1.19D-05 OVMax= 4.71D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803436426308 Delta-E= -0.000000005793 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803436426308 IErMin= 1 ErrMin= 6.32D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D+00 0.614D+00 Coeff: 0.386D+00 0.614D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.31D-07 MaxDP=1.72D-05 DE=-5.79D-09 OVMax= 1.83D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803436428965 Delta-E= -0.000000002657 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803436428965 IErMin= 3 ErrMin= 2.67D-06 ErrMax= 2.67D-06 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-01 0.249D+00 0.791D+00 Coeff: -0.393D-01 0.249D+00 0.791D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=4.78D-06 DE=-2.66D-09 OVMax= 5.59D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803436429388 Delta-E= -0.000000000423 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803436429388 IErMin= 4 ErrMin= 2.07D-07 ErrMax= 2.07D-07 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.249D-01 0.117D+00 0.871D+00 Coeff: -0.126D-01 0.249D-01 0.117D+00 0.871D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=7.82D-07 DE=-4.23D-10 OVMax= 1.28D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803436429395 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 9.87D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803436429395 IErMin= 5 ErrMin= 9.87D-08 ErrMax= 9.87D-08 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 1.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.295D-01-0.853D-01 0.197D+00 0.915D+00 Coeff: 0.261D-02-0.295D-01-0.853D-01 0.197D+00 0.915D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=4.03D-07 DE=-6.68D-12 OVMax= 7.26D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803436429396 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803436429396 IErMin= 6 ErrMin= 2.44D-08 ErrMax= 2.44D-08 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 2.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-02-0.130D-01-0.411D-01 0.962D-02 0.326D+00 0.716D+00 Coeff: 0.195D-02-0.130D-01-0.411D-01 0.962D-02 0.326D+00 0.716D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.67D-09 MaxDP=1.07D-07 DE=-1.34D-12 OVMax= 1.65D-07 SCF Done: E(UB+HF-LYP) = -117.803436429 A.U. after 10 cycles Convg = 0.5668D-08 -V/T = 2.0085 S**2 = 0.9825 KE= 1.168072904845D+02 PE=-4.102484370950D+02 EE= 1.065790090962D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9825, after 0.0520 Leave Link 502 at Wed Mar 18 12:14:13 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 Wed Mar 18 12:14:15 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 Wed Mar 18 12:14:16 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 Wed Mar 18 12:14:22 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.30771400D-02-1.37007790D-01 1.35738300D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161161 -0.000369889 0.000241460 2 6 0.001030472 0.000183930 0.000263995 3 6 0.000107934 0.000061274 -0.000174790 4 1 -0.000095837 0.000253155 -0.000034142 5 1 0.000274744 -0.000036119 -0.000060865 6 1 -0.000804163 0.000371206 0.000220933 7 1 -0.000358314 -0.000559726 -0.000374598 8 1 0.000036346 0.000069324 -0.000199551 9 1 -0.000030021 0.000026846 0.000117558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030472 RMS 0.000336873 Leave Link 716 at Wed Mar 18 12:14:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001073193 RMS 0.000292485 Search for a local minimum. Step number 8 out of a maximum of 10 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 8.98D-01 RLast= 1.04D-01 DXMaxT set to 1.41D-01 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.683 Quartic linear search produced a step of 1.36525. Iteration 1 RMS(Cart)= 0.02539617 RMS(Int)= 0.00049036 Iteration 2 RMS(Cart)= 0.00050284 RMS(Int)= 0.00000822 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81674 -0.00013 0.00050 0.00000 0.00050 2.81724 R2 2.81711 0.00009 0.00043 0.00000 0.00043 2.81754 R3 2.10745 -0.00008 -0.00016 0.00000 -0.00016 2.10729 R4 2.10824 -0.00012 -0.00072 0.00000 -0.00072 2.10752 R5 2.06550 -0.00004 -0.00017 0.00000 -0.00017 2.06533 R6 2.06304 0.00037 0.00028 0.00000 0.00028 2.06332 R7 2.06462 0.00014 0.00007 0.00000 0.00007 2.06469 R8 2.06352 0.00006 0.00000 0.00000 0.00000 2.06352 A1 2.02832 -0.00033 -0.00291 0.00000 -0.00291 2.02541 A2 1.89949 0.00034 0.00071 0.00000 0.00070 1.90020 A3 1.91486 -0.00020 0.00002 0.00000 0.00002 1.91488 A4 1.91712 -0.00021 -0.00066 0.00000 -0.00066 1.91646 A5 1.89742 0.00041 0.00139 0.00000 0.00139 1.89881 A6 1.79183 0.00003 0.00207 0.00000 0.00207 1.79390 A7 2.11714 -0.00082 -0.00549 0.00000 -0.00549 2.11165 A8 2.10513 -0.00026 -0.00003 0.00000 -0.00004 2.10509 A9 2.05577 0.00107 0.00510 0.00000 0.00510 2.06087 A10 2.11079 -0.00005 -0.00247 0.00000 -0.00250 2.10829 A11 2.10140 0.00003 0.00126 0.00000 0.00124 2.10264 A12 2.06688 0.00002 0.00039 0.00000 0.00036 2.06724 D1 0.44723 0.00018 0.03838 0.00000 0.03838 0.48560 D2 -2.80572 0.00019 0.03417 0.00000 0.03418 -2.77155 D3 2.62172 -0.00007 0.03588 0.00000 0.03588 2.65760 D4 -0.63123 -0.00006 0.03168 0.00000 0.03168 -0.59955 D5 -1.71352 0.00005 0.03870 0.00000 0.03870 -1.67482 D6 1.31671 0.00006 0.03450 0.00000 0.03450 1.35121 D7 0.42591 0.00016 0.04980 0.00000 0.04981 0.47571 D8 -2.81457 0.00013 0.03958 0.00000 0.03958 -2.77499 D9 -1.73953 0.00013 0.05164 0.00000 0.05164 -1.68788 D10 1.30318 0.00010 0.04142 0.00000 0.04142 1.34460 D11 2.59565 -0.00001 0.04881 0.00000 0.04881 2.64446 D12 -0.64483 -0.00005 0.03858 0.00000 0.03858 -0.60624 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.083135 0.001800 NO RMS Displacement 0.025399 0.001200 NO Predicted change in Energy=-4.284816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 12:14:25 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 -0.008513 -0.007109 0.001973 2 6 0 1.482187 0.005604 0.015974 3 6 0 -0.674678 1.326767 0.005293 4 1 0 -0.355951 -0.600769 -0.875733 5 1 0 -0.387822 -0.600311 0.866858 6 1 0 2.033650 0.835844 0.464392 7 1 0 2.048852 -0.863252 -0.324819 8 1 0 -0.174235 2.203015 -0.413621 9 1 0 -1.711230 1.427256 0.333715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490820 0.000000 3 C 1.490978 2.529358 0.000000 4 H 1.115129 2.131099 2.143173 0.000000 5 H 1.115253 2.141978 2.130308 1.742882 0.000000 6 H 2.257173 1.092927 2.790487 3.093539 2.843949 7 H 2.252227 1.091861 3.510381 2.481025 2.725181 8 H 2.254957 2.785121 1.092585 2.847415 3.089317 9 H 2.250933 3.509980 1.091970 2.722577 2.479249 6 7 8 9 6 H 0.000000 7 H 1.873503 0.000000 8 H 2.741317 3.788403 0.000000 9 H 3.793543 4.451776 1.876876 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): 37.6229382 9.4128803 8.0413160 Leave Link 202 at Wed Mar 18 12:14:27 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 69.0627825416 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 Wed Mar 18 12:14:28 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= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 12:14:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 12:14:31 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= 0.9827 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= -117.832665381275 Leave Link 401 at Wed Mar 18 12:14:32 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. 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= -117.802955578495 DIIS: error= 1.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802955578495 IErMin= 1 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 7.48D-04 BMatP= 7.48D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 GapD= 0.163 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.22D-04 MaxDP=8.79D-03 OVMax= 1.24D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803437632675 Delta-E= -0.000482054180 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803437632675 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 2.37D-04 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 7.48D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: -0.127D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.127D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.79D-05 MaxDP=1.30D-03 DE=-4.82D-04 OVMax= 4.36D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803465161005 Delta-E= -0.000027528330 Rises=F Damp=F DIIS: error= 8.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803465161005 IErMin= 3 ErrMin= 8.12D-05 ErrMax= 8.12D-05 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 2.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-02-0.185D+00 0.118D+01 Coeff: 0.168D-02-0.185D+00 0.118D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=4.94D-04 DE=-2.75D-05 OVMax= 1.15D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803466598907 Delta-E= -0.000001437902 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803466598907 IErMin= 4 ErrMin= 6.51D-05 ErrMax= 6.51D-05 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01-0.194D+00 0.612D+00 0.570D+00 Coeff: 0.119D-01-0.194D+00 0.612D+00 0.570D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.16D-06 MaxDP=1.31D-04 DE=-1.44D-06 OVMax= 2.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803478705832 Delta-E= -0.000012106925 Rises=F Damp=F DIIS: error= 8.15D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803478705832 IErMin= 1 ErrMin= 8.15D-06 ErrMax= 8.15D-06 EMaxC= 1.00D-01 BMatC= 3.03D-08 BMatP= 3.03D-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=8.16D-06 MaxDP=1.31D-04 DE=-1.21D-05 OVMax= 5.40D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803478711945 Delta-E= -0.000000006113 Rises=F Damp=F DIIS: error= 9.66D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803478711945 IErMin= 1 ErrMin= 8.15D-06 ErrMax= 9.66D-06 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 3.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D+00 0.564D+00 Coeff: 0.436D+00 0.564D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.09D-05 DE=-6.11D-09 OVMax= 2.22D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803478716879 Delta-E= -0.000000004934 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803478716879 IErMin= 3 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 2.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-01 0.179D+00 0.861D+00 Coeff: -0.399D-01 0.179D+00 0.861D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=4.42D-06 DE=-4.93D-09 OVMax= 6.90D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803478717275 Delta-E= -0.000000000396 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803478717275 IErMin= 4 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.180D-01 0.156D+00 0.844D+00 Coeff: -0.179D-01 0.180D-01 0.156D+00 0.844D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.85D-08 MaxDP=9.88D-07 DE=-3.96D-10 OVMax= 1.57D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803478717287 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803478717287 IErMin= 5 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-02-0.209D-01-0.878D-01 0.155D+00 0.952D+00 Coeff: 0.197D-02-0.209D-01-0.878D-01 0.155D+00 0.952D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=5.18D-07 DE=-1.17D-11 OVMax= 1.03D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803478717289 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.32D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803478717289 IErMin= 6 ErrMin= 3.32D-08 ErrMax= 3.32D-08 EMaxC= 1.00D-01 BMatC= 5.19D-13 BMatP= 3.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.961D-02-0.468D-01-0.344D-02 0.355D+00 0.703D+00 Coeff: 0.220D-02-0.961D-02-0.468D-01-0.344D-02 0.355D+00 0.703D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.12D-09 MaxDP=1.39D-07 DE=-1.88D-12 OVMax= 1.98D-07 SCF Done: E(UB+HF-LYP) = -117.803478717 A.U. after 10 cycles Convg = 0.7116D-08 -V/T = 2.0085 S**2 = 0.9816 KE= 1.168075063296D+02 PE=-4.102574360873D+02 EE= 1.065836684988D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9816, after 0.0518 Leave Link 502 at Wed Mar 18 12:14:48 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 Wed Mar 18 12:14:49 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 Wed Mar 18 12:14:51 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 Wed Mar 18 12:14:57 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.40869410D-02-1.37907170D-01-2.20231031D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296188 -0.000518506 0.000129896 2 6 0.000605286 0.000192973 0.000260168 3 6 0.000122415 0.000001309 -0.000204953 4 1 -0.000017884 0.000228723 -0.000021726 5 1 0.000184445 0.000007370 0.000002523 6 1 -0.000425980 0.000196086 0.000131026 7 1 -0.000171642 -0.000280499 -0.000289279 8 1 0.000029159 0.000094475 -0.000136107 9 1 -0.000029610 0.000078069 0.000128452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605286 RMS 0.000233301 Leave Link 716 at Wed Mar 18 12:14:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000569926 RMS 0.000187949 Search for a local minimum. Step number 9 out of a maximum of 10 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.02540555 RMS(Int)= 0.00049078 Iteration 2 RMS(Cart)= 0.00050306 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81724 0.00001 0.00050 0.00000 0.00050 2.81774 R2 2.81754 0.00010 0.00043 0.00000 0.00043 2.81797 R3 2.10729 -0.00010 -0.00016 0.00000 -0.00016 2.10713 R4 2.10752 -0.00006 -0.00072 0.00000 -0.00072 2.10680 R5 2.06533 -0.00001 -0.00017 0.00000 -0.00017 2.06516 R6 2.06332 0.00022 0.00028 0.00000 0.00028 2.06359 R7 2.06469 0.00014 0.00007 0.00000 0.00007 2.06475 R8 2.06352 0.00007 0.00000 0.00000 0.00000 2.06352 A1 2.02541 -0.00040 -0.00291 0.00000 -0.00292 2.02249 A2 1.90020 0.00027 0.00070 0.00000 0.00070 1.90089 A3 1.91488 -0.00008 0.00002 0.00000 0.00002 1.91490 A4 1.91646 -0.00010 -0.00066 0.00000 -0.00067 1.91579 A5 1.89881 0.00032 0.00139 0.00000 0.00139 1.90020 A6 1.79390 0.00004 0.00207 0.00000 0.00207 1.79597 A7 2.11165 -0.00044 -0.00549 0.00000 -0.00550 2.10615 A8 2.10509 -0.00013 -0.00004 0.00000 -0.00004 2.10504 A9 2.06087 0.00057 0.00510 0.00000 0.00509 2.06596 A10 2.10829 -0.00004 -0.00250 0.00000 -0.00253 2.10577 A11 2.10264 0.00008 0.00124 0.00000 0.00121 2.10384 A12 2.06724 -0.00003 0.00036 0.00000 0.00033 2.06757 D1 0.48560 0.00013 0.03838 0.00000 0.03838 0.52398 D2 -2.77155 0.00017 0.03418 0.00000 0.03418 -2.73737 D3 2.65760 -0.00009 0.03588 0.00000 0.03588 2.69348 D4 -0.59955 -0.00004 0.03168 0.00000 0.03168 -0.56788 D5 -1.67482 0.00006 0.03870 0.00000 0.03870 -1.63613 D6 1.35121 0.00011 0.03450 0.00000 0.03450 1.38571 D7 0.47571 0.00009 0.04981 0.00000 0.04981 0.52552 D8 -2.77499 0.00011 0.03958 0.00000 0.03959 -2.73540 D9 -1.68788 0.00012 0.05164 0.00000 0.05164 -1.63625 D10 1.34460 0.00014 0.04142 0.00000 0.04142 1.38602 D11 2.64446 -0.00005 0.04881 0.00000 0.04881 2.69326 D12 -0.60624 -0.00003 0.03858 0.00000 0.03858 -0.56766 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.081799 0.001800 NO RMS Displacement 0.025408 0.001200 NO Predicted change in Energy=-3.199727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 18 12:14:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008461 -0.007850 0.001904 2 6 0 1.482433 0.006549 0.020683 3 6 0 -0.672344 1.327422 0.002700 4 1 0 -0.353132 -0.599826 -0.877918 5 1 0 -0.389769 -0.600706 0.865654 6 1 0 2.026047 0.822494 0.503391 7 1 0 2.051455 -0.849594 -0.347710 8 1 0 -0.186398 2.191386 -0.456907 9 1 0 -1.697569 1.437171 0.362236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491082 0.000000 3 C 1.491205 2.527468 0.000000 4 H 1.115043 2.131777 2.142818 0.000000 5 H 1.114871 2.141932 2.131247 1.743957 0.000000 6 H 2.253926 1.092835 2.790512 3.097014 2.827171 7 H 2.252558 1.092007 3.504464 2.474984 2.737475 8 H 2.253622 2.790449 1.092619 2.827705 3.096176 9 H 2.251891 3.503677 1.091970 2.737673 2.473199 6 7 8 9 6 H 0.000000 7 H 1.876405 0.000000 8 H 2.773256 3.777231 0.000000 9 H 3.776648 4.448427 1.877092 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): 37.4900506 9.4096844 8.0624263 Leave Link 202 at Wed Mar 18 12:15:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0665203907 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 Wed Mar 18 12:15:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Wed Mar 18 12:15:04 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 18 12:15:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.9817 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= -117.832615839405 Leave Link 401 at Wed Mar 18 12:15:07 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950768. IEnd= 112214 IEndB= 112214 NGot= 157286400 MDV= 149071163 LenX= 149071163 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -117.802985355268 DIIS: error= 1.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802985355268 IErMin= 1 ErrMin= 1.40D-03 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 7.48D-04 BMatP= 7.48D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.166 Goal= None Shift= 0.000 Gap= 0.163 Goal= None Shift= 0.000 GapD= 0.163 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.20D-04 MaxDP=8.61D-03 OVMax= 1.19D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803467470718 Delta-E= -0.000482115451 Rises=F Damp=F DIIS: error= 2.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803467470718 IErMin= 2 ErrMin= 2.39D-04 ErrMax= 2.39D-04 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 7.48D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: -0.127D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.76D-05 MaxDP=1.34D-03 DE=-4.82D-04 OVMax= 4.20D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803495048125 Delta-E= -0.000027577407 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803495048125 IErMin= 3 ErrMin= 8.08D-05 ErrMax= 8.08D-05 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 2.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-03-0.174D+00 0.117D+01 Coeff: 0.322D-03-0.174D+00 0.117D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=4.79D-04 DE=-2.76D-05 OVMax= 1.11D-03 Cycle 4 Pass 0 IDiag 1: E= -117.803496481585 Delta-E= -0.000001433459 Rises=F Damp=F DIIS: error= 6.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803496481585 IErMin= 4 ErrMin= 6.55D-05 ErrMax= 6.55D-05 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 1.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01-0.195D+00 0.610D+00 0.572D+00 Coeff: 0.118D-01-0.195D+00 0.610D+00 0.572D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.42D-06 MaxDP=1.34D-04 DE=-1.43D-06 OVMax= 2.17D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803509988678 Delta-E= -0.000013507094 Rises=F Damp=F DIIS: error= 7.79D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803509988678 IErMin= 1 ErrMin= 7.79D-06 ErrMax= 7.79D-06 EMaxC= 1.00D-01 BMatC= 3.03D-08 BMatP= 3.03D-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=8.42D-06 MaxDP=1.34D-04 DE=-1.35D-05 OVMax= 5.84D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803509994933 Delta-E= -0.000000006255 Rises=F Damp=F DIIS: error= 9.47D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803509994933 IErMin= 1 ErrMin= 7.79D-06 ErrMax= 9.47D-06 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 3.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.435D+00 0.565D+00 Coeff: 0.435D+00 0.565D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.09D-05 DE=-6.26D-09 OVMax= 2.22D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803509999828 Delta-E= -0.000000004895 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803509999828 IErMin= 3 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-01 0.182D+00 0.856D+00 Coeff: -0.375D-01 0.182D+00 0.856D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=4.42D-06 DE=-4.89D-09 OVMax= 6.85D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803510000223 Delta-E= -0.000000000395 Rises=F Damp=F DIIS: error= 2.57D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803510000223 IErMin= 4 ErrMin= 2.57D-07 ErrMax= 2.57D-07 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.216D-01 0.168D+00 0.828D+00 Coeff: -0.179D-01 0.216D-01 0.168D+00 0.828D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.70D-08 MaxDP=9.59D-07 DE=-3.95D-10 OVMax= 1.55D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803510000234 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803510000234 IErMin= 5 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.200D-01-0.833D-01 0.133D+00 0.969D+00 Coeff: 0.181D-02-0.200D-01-0.833D-01 0.133D+00 0.969D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=5.05D-07 DE=-1.11D-11 OVMax= 1.05D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803510000236 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803510000236 IErMin= 6 ErrMin= 3.34D-08 ErrMax= 3.34D-08 EMaxC= 1.00D-01 BMatC= 4.90D-13 BMatP= 3.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-02-0.949D-02-0.459D-01-0.131D-01 0.358D+00 0.708D+00 Coeff: 0.217D-02-0.949D-02-0.459D-01-0.131D-01 0.358D+00 0.708D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.94D-09 MaxDP=1.34D-07 DE=-1.88D-12 OVMax= 1.87D-07 SCF Done: E(UB+HF-LYP) = -117.803510000 A.U. after 10 cycles Convg = 0.6942D-08 -V/T = 2.0085 S**2 = 0.9805 KE= 1.168077047892D+02 PE=-4.102657171687D+02 EE= 1.065879819886D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9805, after 0.0517 Leave Link 502 at Wed Mar 18 12:15:22 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 Wed Mar 18 12:15:24 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 Wed Mar 18 12:15:25 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 Wed Mar 18 12:15:31 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.51647986D-02-1.38820747D-01-1.71911172D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000461444 -0.000714358 -0.000000550 2 6 0.000182649 0.000195511 0.000282247 3 6 0.000120027 -0.000068388 -0.000277410 4 1 0.000058173 0.000225038 -0.000001163 5 1 0.000111530 0.000054392 0.000070891 6 1 -0.000044053 0.000042088 0.000020197 7 1 0.000017435 -0.000003607 -0.000190680 8 1 0.000041358 0.000128778 -0.000052308 9 1 -0.000025675 0.000140546 0.000148776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714358 RMS 0.000206321 Leave Link 716 at Wed Mar 18 12:15:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000525939 RMS 0.000145647 Search for a local minimum. Step number 10 out of a maximum of 10 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.567 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.02541310 RMS(Int)= 0.00049111 Iteration 2 RMS(Cart)= 0.00050321 RMS(Int)= 0.00000956 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81774 0.00016 0.00050 0.00000 0.00050 2.81823 R2 2.81797 0.00012 0.00043 0.00000 0.00043 2.81840 R3 2.10713 -0.00014 -0.00016 0.00000 -0.00016 2.10696 R4 2.10680 -0.00001 -0.00072 0.00000 -0.00072 2.10608 R5 2.06516 0.00002 -0.00017 0.00000 -0.00017 2.06499 R6 2.06359 0.00008 0.00028 0.00000 0.00028 2.06387 R7 2.06475 0.00014 0.00007 0.00000 0.00007 2.06482 R8 2.06352 0.00009 0.00000 0.00000 0.00000 2.06352 A1 2.02249 -0.00053 -0.00292 0.00000 -0.00292 2.01957 A2 1.90089 0.00023 0.00070 0.00000 0.00069 1.90159 A3 1.91490 0.00004 0.00002 0.00000 0.00002 1.91492 A4 1.91579 0.00001 -0.00067 0.00000 -0.00067 1.91512 A5 1.90020 0.00026 0.00139 0.00000 0.00139 1.90160 A6 1.79597 0.00005 0.00207 0.00000 0.00207 1.79805 A7 2.10615 -0.00006 -0.00550 0.00000 -0.00550 2.10065 A8 2.10504 0.00001 -0.00004 0.00000 -0.00005 2.10499 A9 2.06596 0.00006 0.00509 0.00000 0.00508 2.07104 A10 2.10577 -0.00003 -0.00253 0.00000 -0.00256 2.10321 A11 2.10384 0.00013 0.00121 0.00000 0.00118 2.10502 A12 2.06757 -0.00009 0.00033 0.00000 0.00030 2.06788 D1 0.52398 0.00006 0.03838 0.00000 0.03838 0.56236 D2 -2.73737 0.00016 0.03418 0.00000 0.03418 -2.70319 D3 2.69348 -0.00013 0.03588 0.00000 0.03588 2.72935 D4 -0.56788 -0.00003 0.03168 0.00000 0.03168 -0.53620 D5 -1.63613 0.00007 0.03870 0.00000 0.03870 -1.59743 D6 1.38571 0.00017 0.03450 0.00000 0.03450 1.42020 D7 0.52552 0.00001 0.04981 0.00000 0.04981 0.57533 D8 -2.73540 0.00010 0.03959 0.00000 0.03959 -2.69581 D9 -1.63625 0.00009 0.05164 0.00000 0.05164 -1.58461 D10 1.38602 0.00019 0.04142 0.00000 0.04142 1.42743 D11 2.69326 -0.00011 0.04881 0.00000 0.04880 2.74207 D12 -0.56766 -0.00001 0.03858 0.00000 0.03858 -0.52907 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.080316 0.001800 NO RMS Displacement 0.025414 0.001200 NO Predicted change in Energy=-1.928868D-05 Optimization stopped. -- Number of steps exceeded, NStep= 10 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4913 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.4914 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.115 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.1145 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0922 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.092 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 115.7128 -DE/DX = -0.0005 ! ! A2 A(2,1,4) 108.9529 -DE/DX = 0.0002 ! ! A3 A(2,1,5) 109.7169 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.7282 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.9534 -DE/DX = 0.0003 ! ! A6 A(4,1,5) 103.0204 -DE/DX = 0.0001 ! ! A7 A(1,2,6) 120.3581 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 120.6072 -DE/DX = 0.0 ! ! A9 A(6,2,7) 118.6619 -DE/DX = 0.0001 ! ! A10 A(1,3,8) 120.5049 -DE/DX = 0.0 ! ! A11 A(1,3,9) 120.6087 -DE/DX = 0.0001 ! ! A12 A(8,3,9) 118.4806 -DE/DX = -0.0001 ! ! D1 D(3,1,2,6) 32.2208 -DE/DX = 0.0001 ! ! D2 D(3,1,2,7) -154.8817 -DE/DX = 0.0002 ! ! D3 D(4,1,2,6) 156.3803 -DE/DX = -0.0001 ! ! D4 D(4,1,2,7) -30.7221 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -91.526 -DE/DX = 0.0001 ! ! D6 D(5,1,2,7) 81.3715 -DE/DX = 0.0002 ! ! D7 D(2,1,3,8) 32.964 -DE/DX = 0.0 ! ! D8 D(2,1,3,9) -154.4586 -DE/DX = 0.0001 ! ! D9 D(4,1,3,8) -90.7915 -DE/DX = 0.0001 ! ! D10 D(4,1,3,9) 81.786 -DE/DX = 0.0002 ! ! D11 D(5,1,3,8) 157.1088 -DE/DX = -0.0001 ! ! D12 D(5,1,3,9) -30.3137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 8 0.136 Angstoms. Leave Link 103 at Wed Mar 18 12:15:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008461 -0.007850 0.001904 2 6 0 1.482433 0.006549 0.020683 3 6 0 -0.672344 1.327422 0.002700 4 1 0 -0.353132 -0.599826 -0.877918 5 1 0 -0.389769 -0.600706 0.865654 6 1 0 2.026047 0.822494 0.503391 7 1 0 2.051455 -0.849594 -0.347710 8 1 0 -0.186398 2.191386 -0.456907 9 1 0 -1.697569 1.437171 0.362236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491082 0.000000 3 C 1.491205 2.527468 0.000000 4 H 1.115043 2.131777 2.142818 0.000000 5 H 1.114871 2.141932 2.131247 1.743957 0.000000 6 H 2.253926 1.092835 2.790512 3.097014 2.827171 7 H 2.252558 1.092007 3.504464 2.474984 2.737475 8 H 2.253622 2.790449 1.092619 2.827705 3.096176 9 H 2.251891 3.503677 1.091970 2.737673 2.473199 6 7 8 9 6 H 0.000000 7 H 1.876405 0.000000 8 H 2.773256 3.777231 0.000000 9 H 3.776648 4.448427 1.877092 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): 37.4900506 9.4096844 8.0624263 Leave Link 202 at Wed Mar 18 12:15:35 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 -- -10.19938 -10.19136 -10.17783 -0.77947 -0.65011 Alpha occ. eigenvalues -- -0.56659 -0.44805 -0.44022 -0.39837 -0.36104 Alpha occ. eigenvalues -- -0.35735 -0.20414 Alpha virt. eigenvalues -- -0.04957 0.07384 0.10281 0.10956 0.12001 Alpha virt. eigenvalues -- 0.14037 0.16938 0.23017 0.27336 0.42014 Alpha virt. eigenvalues -- 0.42731 0.48070 0.48603 0.51092 0.52219 Alpha virt. eigenvalues -- 0.53625 0.57772 0.63234 0.64583 0.65546 Alpha virt. eigenvalues -- 0.66553 0.67817 0.68556 0.85677 0.89442 Alpha virt. eigenvalues -- 0.90960 0.97804 0.99090 1.01767 1.23675 Alpha virt. eigenvalues -- 1.30219 1.33022 1.39682 1.43590 1.47257 Alpha virt. eigenvalues -- 1.47820 1.52520 1.55653 1.56920 1.65590 Alpha virt. eigenvalues -- 1.67118 1.70084 1.71457 1.76220 1.78646 Alpha virt. eigenvalues -- 1.82465 1.88956 1.92982 2.06756 2.08540 Alpha virt. eigenvalues -- 2.14557 2.19524 2.22657 2.23404 2.39764 Alpha virt. eigenvalues -- 2.40287 2.50111 2.54950 2.65627 2.81449 Beta occ. eigenvalues -- -10.19938 -10.19137 -10.17782 -0.77947 -0.65011 Beta occ. eigenvalues -- -0.56658 -0.44806 -0.44023 -0.39836 -0.36096 Beta occ. eigenvalues -- -0.35741 -0.20419 Beta virt. eigenvalues -- -0.04954 0.07384 0.10284 0.10954 0.12000 Beta virt. eigenvalues -- 0.14038 0.16938 0.23016 0.27338 0.42009 Beta virt. eigenvalues -- 0.42735 0.48064 0.48598 0.51096 0.52231 Beta virt. eigenvalues -- 0.53620 0.57770 0.63233 0.64585 0.65546 Beta virt. eigenvalues -- 0.66554 0.67817 0.68555 0.85680 0.89443 Beta virt. eigenvalues -- 0.90960 0.97784 0.99109 1.01768 1.23676 Beta virt. eigenvalues -- 1.30219 1.33016 1.39680 1.43595 1.47258 Beta virt. eigenvalues -- 1.47816 1.52526 1.55647 1.56927 1.65585 Beta virt. eigenvalues -- 1.67116 1.70086 1.71454 1.76224 1.78653 Beta virt. eigenvalues -- 1.82465 1.88952 1.92983 2.06759 2.08533 Beta virt. eigenvalues -- 2.14560 2.19524 2.22622 2.23439 2.39759 Beta virt. eigenvalues -- 2.40293 2.50111 2.54951 2.65624 2.81450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.501301 0.447075 0.447046 0.364626 0.364578 -0.034702 2 C 0.447075 4.975297 -0.055447 -0.023591 -0.042718 0.393219 3 C 0.447046 -0.055447 4.975051 -0.042675 -0.023576 -0.004820 4 H 0.364626 -0.023591 -0.042675 0.704153 -0.038744 0.008119 5 H 0.364578 -0.042718 -0.023576 -0.038744 0.704245 0.000134 6 H -0.034702 0.393219 -0.004820 0.008119 0.000134 0.654046 7 H -0.014333 0.374940 0.005356 -0.009526 0.002299 -0.044811 8 H -0.034747 -0.004798 0.393241 0.000129 0.008129 0.000928 9 H -0.014317 0.005352 0.374893 0.002307 -0.009554 0.000543 7 8 9 1 C -0.014333 -0.034747 -0.014317 2 C 0.374940 -0.004798 0.005352 3 C 0.005356 0.393241 0.374893 4 H -0.009526 0.000129 0.002307 5 H 0.002299 0.008129 -0.009554 6 H -0.044811 0.000928 0.000543 7 H 0.666039 0.000541 -0.000414 8 H 0.000541 0.653998 -0.044766 9 H -0.000414 -0.044766 0.666035 Mulliken atomic charges: 1 1 C -0.026528 2 C -0.069329 3 C -0.069069 4 H 0.035200 5 H 0.035207 6 H 0.027344 7 H 0.019908 8 H 0.027346 9 H 0.019921 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043880 2 C -0.022077 3 C -0.021802 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 0.000024 -0.043077 0.043024 -0.002393 0.002426 0.001652 2 C -0.043077 1.093912 0.000027 -0.003902 -0.037502 0.011027 3 C 0.043024 0.000027 -1.093861 0.037398 0.003925 -0.004314 4 H -0.002393 -0.003902 0.037398 -0.068373 -0.000020 -0.001347 5 H 0.002426 -0.037502 0.003925 -0.000020 0.068503 0.000435 6 H 0.001652 0.011027 -0.004314 -0.001347 0.000435 -0.052230 7 H -0.001168 0.010916 -0.000307 -0.001394 0.000298 0.002266 8 H -0.001663 0.004317 -0.011043 -0.000438 0.001352 0.000000 9 H 0.001177 0.000302 -0.010910 -0.000294 0.001392 -0.000023 7 8 9 1 C -0.001168 -0.001663 0.001177 2 C 0.010916 0.004317 0.000302 3 C -0.000307 -0.011043 -0.010910 4 H -0.001394 -0.000438 -0.000294 5 H 0.000298 0.001352 0.001392 6 H 0.002266 0.000000 -0.000023 7 H -0.052020 0.000023 0.000000 8 H 0.000023 0.052252 -0.002265 9 H 0.000000 -0.002265 0.051996 Mulliken atomic spin densities: 1 1 C 0.000001 2 C 1.036021 3 C -1.036060 4 H -0.040763 5 H 0.040810 6 H -0.042533 7 H -0.041387 8 H 0.042536 9 H 0.041375 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 221.4186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2165 Y= -0.3528 Z= -0.0044 Tot= 0.4140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2326 YY= -20.1082 ZZ= -21.1509 XY= 0.1352 XZ= -0.2648 YZ= 0.1763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2646 YY= 0.3891 ZZ= -0.6537 XY= 0.1352 XZ= -0.2648 YZ= 0.1763 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.9922 YYY= -26.4961 ZZZ= -0.5669 XYY= -4.3480 XXY= -8.7631 XXZ= 0.9866 XZZ= -6.0476 YZZ= -10.0435 YYZ= -1.2885 XYZ= 0.6070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.1555 YYYY= -118.0234 ZZZZ= -33.3828 XXXY= 17.8787 XXXZ= -0.6434 YYYX= 20.8508 YYYZ= -3.1232 ZZZX= 0.1184 ZZZY= -0.6103 XXYY= -44.5698 XXZZ= -33.8921 YYZZ= -26.2879 XXYZ= 3.2210 YYXZ= -0.5428 ZZXY= 7.6946 N-N= 6.906652039067D+01 E-N=-4.102657143386D+02 KE= 1.168077047892D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00001 0.00361 0.00129 0.00121 2 C(13) 0.10892 61.22247 21.84570 20.42162 3 C(13) -0.10896 -61.24675 -21.85436 -20.42972 4 H(1) -0.01888 -42.20605 -15.06017 -14.07842 5 H(1) 0.01891 42.27030 15.08309 14.09985 6 H(1) -0.01262 -28.20566 -10.06448 -9.40840 7 H(1) -0.01307 -29.21513 -10.42469 -9.74512 8 H(1) 0.01262 28.21011 10.06607 9.40988 9 H(1) 0.01307 29.20803 10.42215 9.74275 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.022576 -0.022299 -0.000277 2 Atom -0.550893 -0.202441 0.753334 3 Atom 0.320421 0.458929 -0.779350 4 Atom 0.018077 -0.018323 0.000246 5 Atom 0.021253 -0.021005 -0.000248 6 Atom -0.047889 0.031121 0.016768 7 Atom -0.036632 0.033449 0.003183 8 Atom 0.032384 -0.017004 -0.015380 9 Atom -0.062293 0.065816 -0.003523 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.011612 -0.006213 -0.010745 2 Atom 0.041988 -0.058911 -0.645341 3 Atom -0.150615 -0.539428 -0.322096 4 Atom 0.012626 0.007771 -0.005055 5 Atom 0.007413 -0.007617 0.004297 6 Atom 0.058565 0.026188 0.019079 7 Atom -0.052902 -0.027709 0.010156 8 Atom -0.066885 0.004328 0.031224 9 Atom 0.002381 0.021064 -0.018592 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0282 -3.779 -1.348 -1.261 -0.1739 0.9313 0.3201 1 C(13) Bbb 0.0000 0.003 0.001 0.001 0.3705 -0.2393 0.8975 Bcc 0.0281 3.776 1.347 1.260 0.9124 0.2747 -0.3034 Baa -0.5580 -74.877 -26.718 -24.976 0.9397 -0.3217 -0.1161 2 C(13) Bbb -0.5236 -70.263 -25.072 -23.437 0.3392 0.8332 0.4367 Bcc 1.0816 145.140 51.790 48.414 -0.0438 -0.4498 0.8921 Baa -1.0816 -145.145 -51.791 -48.415 0.3708 0.2247 0.9011 3 C(13) Bbb 0.5237 70.272 25.075 23.440 0.5934 0.6891 -0.4160 Bcc 0.5580 74.873 26.717 24.975 0.7144 -0.6890 -0.1222 Baa -0.0244 -13.024 -4.647 -4.344 -0.3207 0.9029 0.2862 4 H(1) Bbb 0.0008 0.434 0.155 0.145 -0.1600 -0.3494 0.9232 Bcc 0.0236 12.590 4.492 4.200 0.9336 0.2503 0.2565 Baa -0.0236 -12.606 -4.498 -4.205 -0.1976 0.9507 -0.2391 5 H(1) Bbb -0.0008 -0.430 -0.154 -0.144 0.2272 0.2817 0.9322 Bcc 0.0244 13.036 4.652 4.348 0.9536 0.1299 -0.2717 Baa -0.0812 -43.328 -15.461 -14.453 0.8868 -0.4365 -0.1520 6 H(1) Bbb 0.0045 2.388 0.852 0.797 -0.0768 -0.4634 0.8828 Bcc 0.0767 40.940 14.608 13.656 0.4558 0.7712 0.4444 Baa -0.0705 -37.633 -13.429 -12.553 0.8687 0.4157 0.2693 7 H(1) Bbb 0.0010 0.537 0.192 0.179 -0.0815 -0.4163 0.9056 Bcc 0.0695 37.097 13.237 12.374 -0.4885 0.8086 0.3278 Baa -0.0767 -40.950 -14.612 -13.659 0.4855 0.7648 -0.4234 8 H(1) Bbb -0.0045 -2.391 -0.853 -0.798 0.3679 0.2606 0.8926 Bcc 0.0812 43.341 15.465 14.457 0.7930 -0.5892 -0.1549 Baa -0.0695 -37.105 -13.240 -12.377 0.9459 -0.0604 -0.3188 9 H(1) Bbb -0.0010 -0.536 -0.191 -0.179 0.3237 0.2429 0.9144 Bcc 0.0705 37.642 13.432 12.556 -0.0222 0.9682 -0.2493 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 18 12:15:38 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g03_e01/g03/l9999.exe at Wed Mar 18 12:15:41 2009. Job cpu time: 0 days 0 hours 5 minutes 43.4 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1