Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2416689.cx1/Gau-22497.inp -scrdir=/tmp/pbs.2416689.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 22498. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 17-Mar-2009 ****************************************** %chk=/work/alasoro/16march/aurelie_opt+freq_int_dftuccpvdz_intchk5 %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------------------- #p opt=(rcfc,maxstep=5) guess=read freq geom=check ub3lyp/cc-pvdz ----------------------------------------------------------------- 1/8=5,10=5,14=-1,18=20,26=3,29=2,38=1/1,3; 2/9=110,40=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//1,2,3,16; 1/8=5,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 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//1,2,3,16; 1/8=5,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Tue Mar 17 11:36:40 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_intchk5.chk Charge = 0 Multiplicity = 1 C -0.006163720000 -0.011251320000 -0.000008960000 C 1.484785700000 0.000170770000 0.004505950000 C -0.675804500000 1.320908460000 -0.003553460000 H -0.373115950000 -0.604348600000 -0.869955310000 H -0.366927610000 -0.607265250000 0.870532140000 H 2.010786000000 0.904639860000 0.317113280000 H 2.035521120000 -0.912223230000 -0.238139240000 H -0.119114950000 2.230547130000 -0.242934410000 H -1.737705410000 1.405867020000 0.236472580000 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 IAtWgt= 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Tue Mar 17 11:36:42 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_intchk5.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=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 42 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:36:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006164 -0.011251 -0.000009 2 6 0 1.484786 0.000171 0.004506 3 6 0 -0.675805 1.320908 -0.003553 4 1 0 -0.373116 -0.604349 -0.869955 5 1 0 -0.366928 -0.607265 0.870532 6 1 0 2.010786 0.904640 0.317113 7 1 0 2.035521 -0.912223 -0.238139 8 1 0 -0.119115 2.230547 -0.242934 9 1 0 -1.737705 1.405867 0.236473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491000 0.000000 3 C 1.491000 2.532304 0.000000 4 H 1.115000 2.140543 2.132812 0.000000 5 H 1.115000 2.132562 2.139459 1.740501 0.000000 6 H 2.237746 1.092000 2.737494 3.060909 2.871524 7 H 2.244311 1.093000 3.520397 2.509086 2.663440 8 H 2.257749 2.758315 1.093000 2.914499 3.058496 9 H 2.249974 3.523385 1.092000 2.669692 2.516697 6 7 8 9 6 H 0.000000 7 H 1.899976 0.000000 8 H 2.570634 3.810444 0.000000 9 H 3.782713 4.453767 1.878766 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002880 -0.514309 0.003552 2 6 0 1.266326 0.277369 0.009306 3 6 0 -1.265768 0.268604 -0.022147 4 1 0 0.009500 -1.223210 -0.857053 5 1 0 0.000142 -1.199386 0.883260 6 1 0 1.237035 1.327382 0.307767 7 1 0 2.215914 -0.213795 -0.218046 8 1 0 -1.266515 1.331798 -0.275655 9 1 0 -2.216704 -0.212775 0.215461 --------------------------------------------------------------------- Rotational constants (GHZ): 37.7878975 9.4765895 8.0085181 Leave Link 202 at Tue Mar 17 11:36:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.1042605484 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:36:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:36:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:36:50 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_intchk5.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9835 Leave Link 401 at Tue Mar 17 11:36:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.803131867015 DIIS: error= 2.56D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803131867015 IErMin= 1 ErrMin= 2.56D-08 ErrMax= 2.56D-08 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 1.68D-13 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=5.48D-09 MaxDP=1.25D-07 OVMax= 1.56D-07 SCF Done: E(UB+HF-LYP) = -117.803131867 A.U. after 1 cycles Convg = 0.5478D-08 -V/T = 2.0085 S**2 = 0.9835 KE= 1.168086160784D+02 PE=-4.103441170764D+02 EE= 1.066281085827D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9835, after 0.0524 Leave Link 502 at Tue Mar 17 11:36:55 2009, MaxMem= 157286400 cpu: 2.5 (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. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19896 -10.19099 -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 0.07272 0.09762 0.10950 0.12623 Alpha virt. eigenvalues -- 0.13931 0.16563 0.22613 0.28659 0.41200 Alpha virt. eigenvalues -- 0.42539 0.48460 0.48593 0.50876 0.53693 Alpha virt. eigenvalues -- 0.54997 0.57270 0.63464 0.64626 0.65917 Alpha virt. eigenvalues -- 0.66512 0.67890 0.69288 0.85689 0.87925 Alpha virt. eigenvalues -- 0.91153 0.95861 0.98201 1.01775 1.26112 Alpha virt. eigenvalues -- 1.30812 1.34771 1.39429 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 1.95366 2.04801 2.06862 Alpha virt. eigenvalues -- 2.15429 2.17954 2.20248 2.23193 2.39130 Alpha virt. eigenvalues -- 2.43929 2.52698 2.57440 2.61945 2.80786 Beta occ. eigenvalues -- -10.19895 -10.19072 -10.17724 -0.77953 -0.64986 Beta occ. eigenvalues -- -0.56700 -0.45112 -0.43055 -0.40590 -0.36226 Beta occ. eigenvalues -- -0.35663 -0.20249 Beta virt. eigenvalues -- -0.04769 0.07295 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 0.48677 0.50939 0.53775 Beta virt. eigenvalues -- 0.54845 0.57305 0.63481 0.64618 0.65920 Beta virt. eigenvalues -- 0.66501 0.67900 0.69275 0.85646 0.87803 Beta virt. eigenvalues -- 0.91217 0.95625 0.99007 1.01273 1.26145 Beta virt. eigenvalues -- 1.30892 1.34827 1.39197 1.42250 1.44818 Beta virt. eigenvalues -- 1.47429 1.48978 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 1.95274 2.04693 2.07105 Beta virt. eigenvalues -- 2.15353 2.17981 2.20470 2.22948 2.39159 Beta virt. eigenvalues -- 2.43918 2.52707 2.57213 2.62197 2.80764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.505542 0.446186 0.444849 0.366790 0.366137 -0.034911 2 C 0.446186 4.975073 -0.052892 -0.027142 -0.041351 0.393340 3 C 0.444849 -0.052892 4.978491 -0.041208 -0.027070 -0.007988 4 H 0.366790 -0.027142 -0.041208 0.700399 -0.038908 0.007413 5 H 0.366137 -0.041351 -0.027070 -0.038908 0.701162 0.002179 6 H -0.034911 0.393340 -0.007988 0.007413 0.002179 0.652960 7 H -0.013813 0.374736 0.005390 -0.007226 0.000418 -0.043321 8 H -0.034739 -0.007916 0.394845 0.002740 0.007028 0.003342 9 H -0.013423 0.005328 0.375310 0.000233 -0.006996 0.000467 7 8 9 1 C -0.013813 -0.034739 -0.013423 2 C 0.374736 -0.007916 0.005328 3 C 0.005390 0.394845 0.375310 4 H -0.007226 0.002740 0.000233 5 H 0.000418 0.007028 -0.006996 6 H -0.043321 0.003342 0.000467 7 H 0.663002 0.000469 -0.000415 8 H 0.000469 0.652471 -0.044504 9 H -0.000415 -0.044504 0.664142 Mulliken atomic charges: 1 1 C -0.032618 2 C -0.065363 3 C -0.069726 4 H 0.036909 5 H 0.037400 6 H 0.026519 7 H 0.020759 8 H 0.026264 9 H 0.019858 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041691 2 C -0.018086 3 C -0.023605 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 0.000655 -0.040879 0.041018 -0.002559 0.002158 0.000523 2 C -0.040879 1.111745 0.000003 -0.012293 -0.035815 0.008822 3 C 0.041018 0.000003 -1.111619 0.035132 0.012918 -0.001611 4 H -0.002559 -0.012293 0.035132 -0.043656 0.000506 -0.000937 5 H 0.002158 -0.035815 0.012918 0.000506 0.042457 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 -0.000533 0.001586 -0.008743 -0.000495 0.000976 -0.000066 9 H 0.001676 0.000235 -0.009803 -0.000739 0.001149 -0.000047 7 8 9 1 C -0.001704 -0.000533 0.001676 2 C 0.009493 0.001586 0.000235 3 C -0.000195 -0.008743 -0.009803 4 H -0.000746 -0.000495 -0.000739 5 H 0.000415 0.000976 0.001149 6 H 0.002791 -0.000066 -0.000047 7 H -0.050445 0.000028 -0.000002 8 H 0.000028 0.051767 -0.002789 9 H -0.000002 -0.002789 0.050709 Mulliken atomic spin densities: 1 1 C 0.000353 2 C 1.042896 3 C -1.042900 4 H -0.025786 5 H 0.025207 6 H -0.041522 7 H -0.040365 8 H 0.041730 9 H 0.040388 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 199.0730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0048 Y= -0.3925 Z= 0.0480 Tot= 0.3954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3738 YY= -19.2420 ZZ= -21.5158 XY= -0.0815 XZ= -0.2794 YZ= 0.0450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0034 YY= 1.1352 ZZ= -1.1386 XY= -0.0815 XZ= -0.2794 YZ= 0.0450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0212 YYY= 0.6266 ZZZ= 0.1098 XYY= -0.0609 XXY= -1.5750 XXZ= 0.0576 XZZ= 0.0306 YZZ= -1.2999 YYZ= 0.0568 XYZ= 0.9114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.5905 YYYY= -61.6751 ZZZZ= -31.5887 XXXY= -0.4215 XXXZ= -3.3068 YYYX= -0.1861 YYYZ= 0.1442 ZZZX= -0.2116 ZZZY= 0.0311 XXYY= -41.0125 XXZZ= -39.4778 YYZZ= -15.4134 XXYZ= 0.0625 YYXZ= 0.8551 ZZXY= -0.0171 N-N= 6.910426054836D+01 E-N=-4.103441172059D+02 KE= 1.168086160784D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00014 0.07638 0.02725 0.02548 2 C(13) 0.11883 66.79374 23.83367 22.27999 3 C(13) -0.11666 -65.57394 -23.39841 -21.87311 4 H(1) -0.01227 -27.41593 -9.78269 -9.14497 5 H(1) 0.01191 26.61421 9.49661 8.87755 6 H(1) -0.01295 -28.95357 -10.33135 -9.65787 7 H(1) -0.01291 -28.85525 -10.29627 -9.62508 8 H(1) 0.01305 29.15977 10.40493 9.72665 9 H(1) 0.01287 28.75852 10.26175 9.59281 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000135 0.000613 -0.000478 2 Atom -0.530338 -0.431028 0.961366 3 Atom 0.532239 0.444327 -0.976567 4 Atom -0.002366 0.001620 0.000745 5 Atom 0.001930 -0.001434 -0.000496 6 Atom -0.080068 0.071213 0.008856 7 Atom 0.031895 -0.033177 0.001282 8 Atom 0.080285 -0.073325 -0.006960 9 Atom -0.032670 0.034841 -0.002171 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.026379 -0.001483 -0.007671 2 Atom -0.052266 0.189353 -0.383435 3 Atom -0.048913 -0.187083 -0.357797 4 Atom 0.022485 0.008333 -0.000221 5 Atom 0.021875 -0.008556 -0.000259 6 Atom -0.013848 0.006112 0.019984 7 Atom -0.059709 -0.017904 -0.002961 8 Atom -0.009398 -0.007522 0.016515 9 Atom -0.058924 0.018446 -0.002031 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 -0.6878 0.7065 0.1667 1 C(13) Bbb -0.0012 -0.167 -0.060 -0.056 0.2762 0.0424 0.9602 Bcc 0.0281 3.773 1.346 1.259 0.6713 0.7064 -0.2243 Baa -0.5547 -74.436 -26.561 -24.829 0.9835 0.1612 -0.0821 2 C(13) Bbb -0.5292 -71.009 -25.338 -23.686 -0.1346 0.9554 0.2629 Bcc 1.0839 145.445 51.898 48.515 0.1208 -0.2475 0.9613 Baa -1.0847 -145.555 -51.938 -48.552 0.1187 0.2298 0.9660 3 C(13) Bbb 0.5286 70.939 25.313 23.663 0.1582 0.9560 -0.2469 Bcc 0.5560 74.616 26.625 24.889 0.9802 -0.1821 -0.0771 Baa -0.0246 -13.100 -4.675 -4.370 0.7339 -0.6326 -0.2473 4 H(1) Bbb 0.0010 0.530 0.189 0.177 0.0188 -0.3450 0.9384 Bcc 0.0236 12.570 4.485 4.193 0.6789 0.6934 0.2413 Baa -0.0231 -12.350 -4.407 -4.120 -0.6835 0.6856 -0.2504 5 H(1) Bbb -0.0008 -0.424 -0.151 -0.141 0.0216 0.3619 0.9320 Bcc 0.0239 12.774 4.558 4.261 0.7296 0.6316 -0.2621 Baa -0.0820 -43.767 -15.617 -14.599 0.9909 0.1011 -0.0889 6 H(1) Bbb 0.0041 2.192 0.782 0.731 0.1127 -0.2622 0.9584 Bcc 0.0779 41.575 14.835 13.868 -0.0736 0.9597 0.2712 Baa -0.0706 -37.657 -13.437 -12.561 0.5179 0.8397 0.1636 7 H(1) Bbb 0.0004 0.205 0.073 0.068 0.0886 -0.2429 0.9660 Bcc 0.0702 37.452 13.364 12.493 0.8509 -0.4857 -0.2002 Baa -0.0776 -41.382 -14.766 -13.804 0.0474 0.9737 -0.2227 8 H(1) Bbb -0.0041 -2.204 -0.786 -0.735 0.1105 0.2165 0.9700 Bcc 0.0817 43.586 15.553 14.539 0.9927 -0.0706 -0.0974 Baa -0.0701 -37.428 -13.355 -12.485 0.8530 0.4745 -0.2173 9 H(1) Bbb -0.0005 -0.291 -0.104 -0.097 0.1115 0.2410 0.9641 Bcc 0.0707 37.719 13.459 12.582 -0.5099 0.8466 -0.1527 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 17 11:36:58 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 Tue Mar 17 11:37:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:37:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 11:37:08 2009, MaxMem= 157286400 cpu: 4.6 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.87213032D-03-1.54412394D-01 1.88717294D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172286 0.000151301 -0.001060230 2 6 -0.003857276 0.000002531 -0.001017441 3 6 0.000324692 -0.000169232 0.001808050 4 1 0.000674255 -0.000828058 0.000048418 5 1 -0.001225381 0.000254033 0.000302344 6 1 0.003292255 -0.001567543 -0.000054181 7 1 0.001443383 0.002137966 0.000748941 8 1 -0.000446061 -0.000078355 -0.000473446 9 1 -0.000033580 0.000097357 -0.000302455 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857276 RMS 0.001281482 Leave Link 716 at Tue Mar 17 11:37:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004131842 RMS 0.001085182 Search for a local minimum. Step number 1 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- -0.00020 0.00086 0.00527 0.00647 0.03859 Eigenvalues --- 0.04454 0.08040 0.09477 0.09811 0.10368 Eigenvalues --- 0.11158 0.11637 0.18199 0.29581 0.30011 Eigenvalues --- 0.31651 0.34589 0.35963 0.36018 0.36191 Eigenvalues --- 0.363851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.38479708D-04. Linear search not attempted -- first point. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.068 Iteration 1 RMS(Cart)= 0.00883650 RMS(Int)= 0.00006458 Iteration 2 RMS(Cart)= 0.00006405 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81758 0.00088 0.00000 0.00003 0.00003 2.81761 R2 2.81758 -0.00007 0.00000 0.00004 0.00004 2.81762 R3 2.10704 0.00018 0.00000 0.00001 0.00001 2.10705 R4 2.10704 0.00050 0.00000 -0.00004 -0.00004 2.10700 R5 2.06358 0.00027 0.00000 0.00010 0.00010 2.06368 R6 2.06547 -0.00122 0.00000 -0.00012 -0.00012 2.06535 R7 2.06547 -0.00019 0.00000 -0.00005 -0.00005 2.06542 R8 2.06358 -0.00003 0.00000 0.00000 0.00000 2.06358 A1 2.02892 0.00064 0.00000 -0.00054 -0.00054 2.02839 A2 1.91297 -0.00106 0.00000 -0.00082 -0.00082 1.91215 A3 1.90210 0.00087 0.00000 0.00090 0.00090 1.90300 A4 1.90244 0.00083 0.00000 0.00088 0.00088 1.90331 A5 1.91148 -0.00128 0.00000 -0.00071 -0.00071 1.91077 A6 1.79091 -0.00009 0.00000 0.00040 0.00040 1.79131 A7 2.08160 0.00332 0.00000 0.00158 0.00158 2.08318 A8 2.09069 0.00081 0.00000 0.00100 0.00100 2.09169 A9 2.10860 -0.00413 0.00000 -0.00280 -0.00280 2.10579 A10 2.11221 0.00028 0.00000 -0.00036 -0.00038 2.11184 A11 2.10103 0.00000 0.00000 0.00038 0.00036 2.10139 A12 2.06994 -0.00028 0.00000 0.00001 -0.00001 2.06993 D1 0.33372 -0.00023 0.00000 0.01366 0.01366 0.34738 D2 -2.87997 -0.00043 0.00000 0.01012 0.01012 -2.86985 D3 2.50012 0.00050 0.00000 0.01376 0.01376 2.51387 D4 -0.71357 0.00029 0.00000 0.01021 0.01021 -0.70335 D5 -1.83582 0.00029 0.00000 0.01428 0.01428 -1.82154 D6 1.23368 0.00009 0.00000 0.01074 0.01074 1.24442 D7 0.25916 0.00005 0.00000 0.01997 0.01997 0.27913 D8 -2.88032 -0.00045 0.00000 0.01042 0.01042 -2.86990 D9 -1.91265 0.00031 0.00000 0.02074 0.02074 -1.89191 D10 1.23106 -0.00020 0.00000 0.01119 0.01119 1.24225 D11 2.42386 0.00064 0.00000 0.02018 0.02018 2.44404 D12 -0.71561 0.00014 0.00000 0.01063 0.01063 -0.70498 Item Value Threshold Converged? Maximum Force 0.004132 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.031071 0.001800 NO RMS Displacement 0.008835 0.001200 NO Predicted change in Energy=-4.253014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:37:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006418 -0.011197 0.000190 2 6 0 1.484539 0.000600 0.005674 3 6 0 -0.675688 1.321172 -0.002877 4 1 0 -0.371801 -0.604042 -0.870594 5 1 0 -0.368536 -0.607171 0.870166 6 1 0 2.011636 0.899909 0.331241 7 1 0 2.036588 -0.908379 -0.246337 8 1 0 -0.122637 2.228330 -0.259377 9 1 0 -1.735423 1.407824 0.245945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491014 0.000000 3 C 1.491019 2.531909 0.000000 4 H 1.115004 2.139961 2.133478 0.000000 5 H 1.114977 2.133218 2.138937 1.740767 0.000000 6 H 2.238806 1.092054 2.740585 3.063829 2.868266 7 H 2.244902 1.092936 3.519462 2.506523 2.668694 8 H 2.257513 2.759719 1.092975 2.908264 3.062091 9 H 2.250217 3.522239 1.091998 2.674645 2.513610 6 7 8 9 6 H 0.000000 7 H 1.898453 0.000000 8 H 2.582373 3.808066 0.000000 9 H 3.782288 4.453673 1.878739 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002689 -0.514491 0.003239 2 6 0 1.266088 0.277279 0.009981 3 6 0 -1.265609 0.269049 -0.021742 4 1 0 0.010309 -1.222219 -0.858328 5 1 0 -0.001274 -1.200401 0.882263 6 1 0 1.240544 1.323598 0.321666 7 1 0 2.214977 -0.210554 -0.226954 8 1 0 -1.267815 1.328044 -0.292150 9 1 0 -2.215742 -0.209495 0.224636 --------------------------------------------------------------------- Rotational constants (GHZ): 37.7646456 9.4733477 8.0119294 Leave Link 202 at Tue Mar 17 11:37:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.1020260441 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:37:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:37:20 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:37:23 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9836 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.831416915723 Leave Link 401 at Tue Mar 17 11:37:25 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.803068135536 DIIS: error= 5.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803068135536 IErMin= 1 ErrMin= 5.18D-04 ErrMax= 5.18D-04 EMaxC= 1.00D-01 BMatC= 9.33D-05 BMatP= 9.33D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=3.62D-03 OVMax= 4.17D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803127338445 Delta-E= -0.000059202908 Rises=F Damp=F DIIS: error= 8.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803127338445 IErMin= 2 ErrMin= 8.61D-05 ErrMax= 8.61D-05 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 9.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D+00 0.113D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=5.54D-04 DE=-5.92D-05 OVMax= 1.14D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803130667082 Delta-E= -0.000003328637 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803130667082 IErMin= 3 ErrMin= 2.74D-05 ErrMax= 2.74D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 2.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-01-0.325D+00 0.131D+01 Coeff: 0.168D-01-0.325D+00 0.131D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=2.26D-04 DE=-3.33D-06 OVMax= 3.19D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803130859794 Delta-E= -0.000000192711 Rises=F Damp=F DIIS: error= 6.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803130859794 IErMin= 4 ErrMin= 6.42D-06 ErrMax= 6.42D-06 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D-02-0.105D+00 0.317D+00 0.781D+00 Coeff: 0.718D-02-0.105D+00 0.317D+00 0.781D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=2.27D-05 DE=-1.93D-07 OVMax= 3.05D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803174359985 Delta-E= -0.000043500191 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803174359985 IErMin= 1 ErrMin= 5.98D-06 ErrMax= 5.98D-06 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=2.27D-05 DE=-4.35D-05 OVMax= 3.59D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803174366078 Delta-E= -0.000000006093 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803174366078 IErMin= 2 ErrMin= 2.92D-06 ErrMax= 2.92D-06 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D+00 0.781D+00 Coeff: 0.219D+00 0.781D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.59D-07 MaxDP=1.75D-05 DE=-6.09D-09 OVMax= 1.71D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803174366676 Delta-E= -0.000000000599 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803174366676 IErMin= 3 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 1.76D-09 BMatP= 3.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-01 0.401D+00 0.626D+00 Coeff: -0.264D-01 0.401D+00 0.626D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=6.97D-06 DE=-5.99D-10 OVMax= 7.78D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803174367165 Delta-E= -0.000000000489 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803174367165 IErMin= 4 ErrMin= 2.00D-07 ErrMax= 2.00D-07 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 1.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.946D-01 0.174D+00 0.743D+00 Coeff: -0.116D-01 0.946D-01 0.174D+00 0.743D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=7.40D-07 DE=-4.89D-10 OVMax= 9.15D-07 Cycle 9 Pass 1 IDiag 1: E= -117.803174367169 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.92D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803174367169 IErMin= 5 ErrMin= 5.92D-08 ErrMax= 5.92D-08 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-03-0.876D-02-0.667D-02 0.186D+00 0.830D+00 Coeff: -0.401D-03-0.876D-02-0.667D-02 0.186D+00 0.830D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=2.33D-07 DE=-3.87D-12 OVMax= 3.75D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803174367170 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.16D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803174367170 IErMin= 6 ErrMin= 2.16D-08 ErrMax= 2.16D-08 EMaxC= 1.00D-01 BMatC= 2.16D-13 BMatP= 1.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.158D-01-0.252D-01-0.263D-01 0.282D+00 0.784D+00 Coeff: 0.111D-02-0.158D-01-0.252D-01-0.263D-01 0.282D+00 0.784D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.75D-09 MaxDP=6.32D-08 DE=-2.27D-13 OVMax= 1.20D-07 SCF Done: E(UB+HF-LYP) = -117.803174367 A.U. after 10 cycles Convg = 0.4753D-08 -V/T = 2.0085 S**2 = 0.9834 KE= 1.168085161468D+02 PE=-4.103395262474D+02 EE= 1.066258096893D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9834, after 0.0523 Leave Link 502 at Tue Mar 17 11:37:41 2009, MaxMem= 157286400 cpu: 13.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:37:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:37:44 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 Tue Mar 17 11:37:50 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.78482055D-03-1.54797609D-01 1.72829836D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167604 0.000135415 -0.000998659 2 6 -0.003591733 0.000016551 -0.000946470 3 6 0.000319937 -0.000150578 0.001683105 4 1 0.000636764 -0.000773271 0.000044220 5 1 -0.001149426 0.000241091 0.000280319 6 1 0.003068184 -0.001471385 -0.000053153 7 1 0.001343331 0.001989008 0.000716061 8 1 -0.000427991 -0.000078641 -0.000453943 9 1 -0.000031462 0.000091810 -0.000271480 ------------------------------------------------------------------- Cartesian Forces: Max 0.003591733 RMS 0.001195594 Leave Link 716 at Tue Mar 17 11:37:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003853791 RMS 0.001012368 Search for a local minimum. Step number 2 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.99D-01 RLast= 5.00D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Iteration 1 RMS(Cart)= 0.01249010 RMS(Int)= 0.00012953 Iteration 2 RMS(Cart)= 0.00012796 RMS(Int)= 0.00001349 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81761 0.00082 0.00004 0.00000 0.00004 2.81764 R2 2.81762 -0.00006 0.00005 0.00000 0.00005 2.81767 R3 2.10705 0.00017 0.00001 0.00000 0.00001 2.10706 R4 2.10700 0.00046 -0.00006 0.00000 -0.00006 2.10694 R5 2.06368 0.00025 0.00015 0.00000 0.00015 2.06383 R6 2.06535 -0.00114 -0.00017 0.00000 -0.00017 2.06518 R7 2.06542 -0.00018 -0.00007 0.00000 -0.00007 2.06536 R8 2.06358 -0.00002 -0.00001 0.00000 -0.00001 2.06357 A1 2.02839 0.00059 -0.00076 0.00000 -0.00076 2.02763 A2 1.91215 -0.00099 -0.00115 0.00000 -0.00115 1.91100 A3 1.90300 0.00081 0.00127 0.00000 0.00127 1.90427 A4 1.90331 0.00078 0.00124 0.00000 0.00124 1.90455 A5 1.91077 -0.00120 -0.00101 0.00000 -0.00101 1.90977 A6 1.79131 -0.00009 0.00057 0.00000 0.00057 1.79188 A7 2.08318 0.00310 0.00223 0.00000 0.00223 2.08541 A8 2.09169 0.00075 0.00141 0.00000 0.00141 2.09310 A9 2.10579 -0.00385 -0.00397 0.00000 -0.00397 2.10182 A10 2.11184 0.00026 -0.00053 0.00000 -0.00058 2.11126 A11 2.10139 0.00000 0.00051 0.00000 0.00047 2.10186 A12 2.06993 -0.00026 -0.00001 0.00000 -0.00005 2.06988 D1 0.34738 -0.00021 0.01932 0.00000 0.01932 0.36671 D2 -2.86985 -0.00039 0.01431 0.00000 0.01431 -2.85553 D3 2.51387 0.00047 0.01945 0.00000 0.01945 2.53333 D4 -0.70335 0.00028 0.01444 0.00000 0.01445 -0.68891 D5 -1.82154 0.00028 0.02019 0.00000 0.02019 -1.80134 D6 1.24442 0.00009 0.01518 0.00000 0.01518 1.25960 D7 0.27913 0.00006 0.02824 0.00000 0.02824 0.30737 D8 -2.86990 -0.00041 0.01474 0.00000 0.01474 -2.85516 D9 -1.89191 0.00030 0.02934 0.00000 0.02934 -1.86257 D10 1.24225 -0.00018 0.01583 0.00000 0.01583 1.25808 D11 2.44404 0.00061 0.02854 0.00000 0.02854 2.47258 D12 -0.70498 0.00014 0.01503 0.00000 0.01503 -0.68995 Item Value Threshold Converged? Maximum Force 0.003854 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.043705 0.001800 NO RMS Displacement 0.012487 0.001200 NO Predicted change in Energy=-5.764271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:37:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006748 -0.011071 0.000465 2 6 0 1.484219 0.001214 0.007344 3 6 0 -0.675458 1.321611 -0.001942 4 1 0 -0.369912 -0.603551 -0.871502 5 1 0 -0.370811 -0.606974 0.869637 6 1 0 2.012857 0.892913 0.351094 7 1 0 2.038115 -0.902776 -0.257824 8 1 0 -0.127999 2.224988 -0.282504 9 1 0 -1.732003 1.410692 0.259265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491033 0.000000 3 C 1.491047 2.531351 0.000000 4 H 1.115010 2.139138 2.134418 0.000000 5 H 1.114944 2.134145 2.138200 1.741143 0.000000 6 H 2.240298 1.092131 2.745078 3.067855 2.863638 7 H 2.245733 1.092846 3.518075 2.502945 2.676114 8 H 2.257152 2.761961 1.092939 2.899323 3.066985 9 H 2.250532 3.520536 1.091995 2.681623 2.509258 6 7 8 9 6 H 0.000000 7 H 1.896290 0.000000 8 H 2.599834 3.804677 0.000000 9 H 3.781601 4.453460 1.878675 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002417 -0.514725 0.002797 2 6 0 1.265759 0.277160 0.010918 3 6 0 -1.265378 0.269712 -0.021158 4 1 0 0.011437 -1.220800 -0.860119 5 1 0 -0.003274 -1.201804 0.880858 6 1 0 1.245665 1.317974 0.341148 7 1 0 2.213566 -0.205813 -0.239503 8 1 0 -1.269918 1.322309 -0.315329 9 1 0 -2.214263 -0.204747 0.237602 --------------------------------------------------------------------- Rotational constants (GHZ): 37.7317342 9.4683832 8.0169719 Leave Link 202 at Tue Mar 17 11:37:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0987934805 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:37:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:38:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:38:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= -117.831295522277 Leave Link 401 at Tue Mar 17 11:38:07 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.803058316628 DIIS: error= 7.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803058316628 IErMin= 1 ErrMin= 7.27D-04 ErrMax= 7.27D-04 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=5.09D-03 OVMax= 5.89D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803176684253 Delta-E= -0.000118367625 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803176684253 IErMin= 2 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 5.68D-06 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.93D-05 MaxDP=7.74D-04 DE=-1.18D-04 OVMax= 1.65D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803183350570 Delta-E= -0.000006666317 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803183350570 IErMin= 3 ErrMin= 3.87D-05 ErrMax= 3.87D-05 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 5.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-01-0.322D+00 0.131D+01 Coeff: 0.164D-01-0.322D+00 0.131D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.17D-04 DE=-6.67D-06 OVMax= 4.60D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803183736696 Delta-E= -0.000000386126 Rises=F Damp=F DIIS: error= 8.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803183736696 IErMin= 4 ErrMin= 8.94D-06 ErrMax= 8.94D-06 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 3.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-02-0.113D+00 0.345D+00 0.761D+00 Coeff: 0.756D-02-0.113D+00 0.345D+00 0.761D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=3.40D-05 DE=-3.86D-07 OVMax= 4.40D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803231815297 Delta-E= -0.000048078601 Rises=F Damp=F DIIS: error= 6.80D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803231815297 IErMin= 1 ErrMin= 6.80D-06 ErrMax= 6.80D-06 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=3.40D-05 DE=-4.81D-05 OVMax= 4.32D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803231821618 Delta-E= -0.000000006321 Rises=F Damp=F DIIS: error= 5.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803231821618 IErMin= 2 ErrMin= 5.45D-06 ErrMax= 5.45D-06 EMaxC= 1.00D-01 BMatC= 9.86D-09 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D+00 0.659D+00 Coeff: 0.341D+00 0.659D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.71D-07 MaxDP=2.07D-05 DE=-6.32D-09 OVMax= 2.06D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803231823830 Delta-E= -0.000000002212 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803231823830 IErMin= 3 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 9.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-01 0.294D+00 0.731D+00 Coeff: -0.249D-01 0.294D+00 0.731D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.04D-07 MaxDP=6.28D-06 DE=-2.21D-09 OVMax= 7.21D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803231824353 Delta-E= -0.000000000523 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803231824353 IErMin= 4 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 1.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.768D-01 0.225D+00 0.712D+00 Coeff: -0.136D-01 0.768D-01 0.225D+00 0.712D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.11D-08 MaxDP=7.84D-07 DE=-5.23D-10 OVMax= 1.04D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803231824359 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 6.02D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803231824359 IErMin= 5 ErrMin= 6.02D-08 ErrMax= 6.02D-08 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 2.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-03-0.694D-02-0.608D-02 0.207D+00 0.807D+00 Coeff: -0.855D-03-0.694D-02-0.608D-02 0.207D+00 0.807D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=2.21D-07 DE=-6.03D-12 OVMax= 4.84D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803231824360 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.99D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803231824360 IErMin= 6 ErrMin= 2.99D-08 ErrMax= 2.99D-08 EMaxC= 1.00D-01 BMatC= 4.04D-13 BMatP= 2.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.144D-01-0.359D-01-0.258D-01 0.286D+00 0.789D+00 Coeff: 0.137D-02-0.144D-01-0.359D-01-0.258D-01 0.286D+00 0.789D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.48D-09 MaxDP=1.13D-07 DE=-9.38D-13 OVMax= 1.87D-07 SCF Done: E(UB+HF-LYP) = -117.803231824 A.U. after 10 cycles Convg = 0.6479D-08 -V/T = 2.0085 S**2 = 0.9832 KE= 1.168083854593D+02 PE=-4.103328740531D+02 EE= 1.066224632890D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9832, after 0.0523 Leave Link 502 at Tue Mar 17 11:38:23 2009, MaxMem= 157286400 cpu: 14.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:38:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:38:27 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 Tue Mar 17 11:38:34 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.63871188D-03-1.55427986D-01 1.50506930D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167547 0.000102385 -0.000908886 2 6 -0.003215082 0.000036872 -0.000840186 3 6 0.000311112 -0.000128274 0.001498789 4 1 0.000583161 -0.000691683 0.000038211 5 1 -0.001038854 0.000223185 0.000251288 6 1 0.002751329 -0.001332625 -0.000052681 7 1 0.001203299 0.001779598 0.000661778 8 1 -0.000398337 -0.000076147 -0.000421562 9 1 -0.000029081 0.000086688 -0.000226750 ------------------------------------------------------------------- Cartesian Forces: Max 0.003215082 RMS 0.001072962 Leave Link 716 at Tue Mar 17 11:38:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003460238 RMS 0.000908733 Search for a local minimum. Step number 3 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01248094 RMS(Int)= 0.00012967 Iteration 2 RMS(Cart)= 0.00012778 RMS(Int)= 0.00001581 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81764 0.00074 0.00004 0.00000 0.00004 2.81768 R2 2.81767 -0.00006 0.00005 0.00000 0.00005 2.81772 R3 2.10706 0.00015 0.00001 0.00000 0.00001 2.10708 R4 2.10694 0.00042 -0.00006 0.00000 -0.00006 2.10688 R5 2.06383 0.00023 0.00015 0.00000 0.00015 2.06397 R6 2.06518 -0.00102 -0.00017 0.00000 -0.00017 2.06501 R7 2.06536 -0.00016 -0.00007 0.00000 -0.00007 2.06529 R8 2.06357 -0.00002 -0.00001 0.00000 -0.00001 2.06357 A1 2.02763 0.00052 -0.00076 0.00000 -0.00076 2.02687 A2 1.91100 -0.00088 -0.00115 0.00000 -0.00115 1.90984 A3 1.90427 0.00074 0.00127 0.00000 0.00127 1.90553 A4 1.90455 0.00070 0.00124 0.00000 0.00124 1.90579 A5 1.90977 -0.00107 -0.00101 0.00000 -0.00100 1.90876 A6 1.79188 -0.00008 0.00057 0.00000 0.00057 1.79245 A7 2.08541 0.00278 0.00223 0.00000 0.00222 2.08764 A8 2.09310 0.00068 0.00141 0.00000 0.00140 2.09451 A9 2.10182 -0.00346 -0.00397 0.00000 -0.00398 2.09785 A10 2.11126 0.00023 -0.00058 0.00000 -0.00063 2.11064 A11 2.10186 0.00000 0.00047 0.00000 0.00042 2.10228 A12 2.06988 -0.00024 -0.00005 0.00000 -0.00011 2.06977 D1 0.36671 -0.00017 0.01932 0.00000 0.01932 0.38603 D2 -2.85553 -0.00034 0.01431 0.00000 0.01431 -2.84122 D3 2.53333 0.00043 0.01945 0.00000 0.01946 2.55278 D4 -0.68891 0.00026 0.01445 0.00000 0.01445 -0.67446 D5 -1.80134 0.00027 0.02019 0.00000 0.02019 -1.78115 D6 1.25960 0.00010 0.01518 0.00000 0.01518 1.27479 D7 0.30737 0.00007 0.02824 0.00000 0.02824 0.33561 D8 -2.85516 -0.00036 0.01474 0.00000 0.01474 -2.84043 D9 -1.86257 0.00029 0.02934 0.00000 0.02934 -1.83324 D10 1.25808 -0.00014 0.01583 0.00000 0.01583 1.27391 D11 2.47258 0.00056 0.02854 0.00000 0.02854 2.50112 D12 -0.68995 0.00013 0.01503 0.00000 0.01503 -0.67491 Item Value Threshold Converged? Maximum Force 0.003460 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.043410 0.001800 NO RMS Displacement 0.012477 0.001200 NO Predicted change in Energy=-5.408163D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:38:38 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 -0.007044 -0.010888 0.000732 2 6 0 1.483931 0.001837 0.009035 3 6 0 -0.675151 1.322128 -0.001035 4 1 0 -0.367990 -0.602995 -0.872417 5 1 0 -0.373086 -0.606701 0.869091 6 1 0 2.014100 0.885562 0.370792 7 1 0 2.039663 -0.896981 -0.269181 8 1 0 -0.133804 2.221405 -0.305476 9 1 0 -1.728359 1.413678 0.272490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491053 0.000000 3 C 1.491074 2.530791 0.000000 4 H 1.115016 2.138315 2.135357 0.000000 5 H 1.114911 2.135071 2.137462 1.741519 0.000000 6 H 2.241783 1.092208 2.749712 3.071762 2.858988 7 H 2.246558 1.092756 3.516612 2.499423 2.683521 8 H 2.256759 2.764501 1.092904 2.890241 3.071652 9 H 2.250815 3.518738 1.091992 2.688566 2.504921 6 7 8 9 6 H 0.000000 7 H 1.894117 0.000000 8 H 2.618264 3.801264 0.000000 9 H 3.780817 4.453150 1.878583 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002145 -0.514934 0.002359 2 6 0 1.265438 0.277051 0.011831 3 6 0 -1.265137 0.270413 -0.020560 4 1 0 0.012546 -1.219364 -0.861893 5 1 0 -0.005270 -1.203168 0.879460 6 1 0 1.250969 1.312038 0.360414 7 1 0 2.212056 -0.200889 -0.251992 8 1 0 -1.272333 1.316077 -0.338326 9 1 0 -2.212646 -0.199873 0.250556 --------------------------------------------------------------------- Rotational constants (GHZ): 37.6988213 9.4629851 8.0222630 Leave Link 202 at Tue Mar 17 11:38:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0954835650 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:38:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:38:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:38:47 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9833 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.831185270036 Leave Link 401 at Tue Mar 17 11:38:50 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.803107856840 DIIS: error= 7.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803107856840 IErMin= 1 ErrMin= 7.21D-04 ErrMax= 7.21D-04 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=5.05D-03 OVMax= 5.87D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803226165218 Delta-E= -0.000118308378 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803226165218 IErMin= 2 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 5.68D-06 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.92D-05 MaxDP=7.65D-04 DE=-1.18D-04 OVMax= 1.71D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803232844912 Delta-E= -0.000006679694 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803232844912 IErMin= 3 ErrMin= 3.87D-05 ErrMax= 3.87D-05 EMaxC= 1.00D-01 BMatC= 3.40D-07 BMatP= 5.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-01-0.321D+00 0.130D+01 Coeff: 0.162D-01-0.321D+00 0.130D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=3.15D-04 DE=-6.68D-06 OVMax= 4.76D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803233231733 Delta-E= -0.000000386820 Rises=F Damp=F DIIS: error= 8.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803233231733 IErMin= 4 ErrMin= 8.77D-06 ErrMax= 8.77D-06 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 3.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-02-0.117D+00 0.360D+00 0.749D+00 Coeff: 0.776D-02-0.117D+00 0.360D+00 0.749D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=3.45D-05 DE=-3.87D-07 OVMax= 4.45D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803285667583 Delta-E= -0.000052435851 Rises=F Damp=F DIIS: error= 7.27D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803285667583 IErMin= 1 ErrMin= 7.27D-06 ErrMax= 7.27D-06 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 2.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=3.45D-05 DE=-5.24D-05 OVMax= 4.55D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803285674441 Delta-E= -0.000000006858 Rises=F Damp=F DIIS: error= 6.17D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803285674441 IErMin= 2 ErrMin= 6.17D-06 ErrMax= 6.17D-06 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 2.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D+00 0.650D+00 Coeff: 0.350D+00 0.650D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.16D-07 MaxDP=2.02D-05 DE=-6.86D-09 OVMax= 2.06D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803285677009 Delta-E= -0.000000002568 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803285677009 IErMin= 3 ErrMin= 2.56D-06 ErrMax= 2.56D-06 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-01 0.286D+00 0.739D+00 Coeff: -0.252D-01 0.286D+00 0.739D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=6.38D-06 DE=-2.57D-09 OVMax= 7.26D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803285677569 Delta-E= -0.000000000560 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803285677569 IErMin= 4 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 2.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.710D-01 0.217D+00 0.725D+00 Coeff: -0.130D-01 0.710D-01 0.217D+00 0.725D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=7.35D-07 DE=-5.60D-10 OVMax= 1.05D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803285677575 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 6.80D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803285677575 IErMin= 5 ErrMin= 6.80D-08 ErrMax= 6.80D-08 EMaxC= 1.00D-01 BMatC= 2.68D-12 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-03-0.793D-02-0.835D-02 0.230D+00 0.787D+00 Coeff: -0.786D-03-0.793D-02-0.835D-02 0.230D+00 0.787D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=2.25D-07 DE=-6.08D-12 OVMax= 5.04D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803285677576 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803285677576 IErMin= 6 ErrMin= 3.00D-08 ErrMax= 3.00D-08 EMaxC= 1.00D-01 BMatC= 4.01D-13 BMatP= 2.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02-0.136D-01-0.349D-01-0.208D-01 0.269D+00 0.799D+00 Coeff: 0.132D-02-0.136D-01-0.349D-01-0.208D-01 0.269D+00 0.799D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.50D-09 MaxDP=1.17D-07 DE=-6.25D-13 OVMax= 1.89D-07 SCF Done: E(UB+HF-LYP) = -117.803285678 A.U. after 10 cycles Convg = 0.6504D-08 -V/T = 2.0085 S**2 = 0.9829 KE= 1.168082682859D+02 PE=-4.103260508881D+02 EE= 1.066190133596D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9829, after 0.0522 Leave Link 502 at Tue Mar 17 11:39:06 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 Tue Mar 17 11:39:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:39:09 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 Tue Mar 17 11:39:16 2009, MaxMem= 157286400 cpu: 4.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.46664387D-03-1.56156510D-01 1.28391109D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175029 0.000056639 -0.000816112 2 6 -0.002837339 0.000057303 -0.000727104 3 6 0.000299349 -0.000110947 0.001305030 4 1 0.000528727 -0.000605164 0.000032341 5 1 -0.000924412 0.000205552 0.000224806 6 1 0.002434899 -0.001190491 -0.000052922 7 1 0.001065012 0.001571922 0.000598387 8 1 -0.000363784 -0.000069646 -0.000383588 9 1 -0.000027422 0.000084832 -0.000180838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837339 RMS 0.000949045 Leave Link 716 at Tue Mar 17 11:39:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003066524 RMS 0.000804411 Search for a local minimum. Step number 4 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01247151 RMS(Int)= 0.00012954 Iteration 2 RMS(Cart)= 0.00012759 RMS(Int)= 0.00001581 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81768 0.00067 0.00004 0.00000 0.00004 2.81772 R2 2.81772 -0.00005 0.00005 0.00000 0.00005 2.81777 R3 2.10708 0.00012 0.00001 0.00000 0.00001 2.10709 R4 2.10688 0.00037 -0.00006 0.00000 -0.00006 2.10682 R5 2.06397 0.00020 0.00015 0.00000 0.00015 2.06412 R6 2.06501 -0.00090 -0.00017 0.00000 -0.00017 2.06484 R7 2.06529 -0.00013 -0.00007 0.00000 -0.00007 2.06522 R8 2.06357 -0.00001 -0.00001 0.00000 -0.00001 2.06356 A1 2.02687 0.00043 -0.00076 0.00000 -0.00076 2.02611 A2 1.90984 -0.00077 -0.00115 0.00000 -0.00115 1.90869 A3 1.90553 0.00066 0.00127 0.00000 0.00127 1.90680 A4 1.90579 0.00063 0.00124 0.00000 0.00124 1.90703 A5 1.90876 -0.00094 -0.00100 0.00000 -0.00100 1.90776 A6 1.79245 -0.00006 0.00057 0.00000 0.00057 1.79303 A7 2.08764 0.00246 0.00222 0.00000 0.00222 2.08985 A8 2.09451 0.00060 0.00140 0.00000 0.00140 2.09590 A9 2.09785 -0.00307 -0.00398 0.00000 -0.00398 2.09386 A10 2.11064 0.00019 -0.00063 0.00000 -0.00068 2.10996 A11 2.10228 0.00001 0.00042 0.00000 0.00037 2.10264 A12 2.06977 -0.00021 -0.00011 0.00000 -0.00016 2.06962 D1 0.38603 -0.00015 0.01932 0.00000 0.01932 0.40535 D2 -2.84122 -0.00029 0.01431 0.00000 0.01431 -2.82690 D3 2.55278 0.00038 0.01946 0.00000 0.01946 2.57224 D4 -0.67446 0.00024 0.01445 0.00000 0.01445 -0.66001 D5 -1.78115 0.00025 0.02019 0.00000 0.02019 -1.76096 D6 1.27479 0.00010 0.01518 0.00000 0.01518 1.28997 D7 0.33561 0.00007 0.02824 0.00000 0.02824 0.36385 D8 -2.84043 -0.00031 0.01474 0.00000 0.01474 -2.82569 D9 -1.83324 0.00027 0.02934 0.00000 0.02934 -1.80390 D10 1.27391 -0.00011 0.01583 0.00000 0.01583 1.28974 D11 2.50112 0.00050 0.02854 0.00000 0.02854 2.52966 D12 -0.67491 0.00012 0.01503 0.00000 0.01504 -0.65988 Item Value Threshold Converged? Maximum Force 0.003067 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.043094 0.001800 NO RMS Displacement 0.012467 0.001200 NO Predicted change in Energy=-4.991917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:39:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007307 -0.010648 0.000990 2 6 0 1.483676 0.002468 0.010749 3 6 0 -0.674768 1.322723 -0.000160 4 1 0 -0.366034 -0.602376 -0.873337 5 1 0 -0.375364 -0.606350 0.868531 6 1 0 2.015364 0.877861 0.390329 7 1 0 2.041233 -0.890996 -0.280403 8 1 0 -0.140047 2.217582 -0.328281 9 1 0 -1.724493 1.416782 0.285615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491072 0.000000 3 C 1.491101 2.530232 0.000000 4 H 1.115022 2.137491 2.136296 0.000000 5 H 1.114879 2.135996 2.136724 1.741897 0.000000 6 H 2.243262 1.092285 2.754486 3.075549 2.854319 7 H 2.247379 1.092666 3.515075 2.495958 2.690914 8 H 2.256334 2.767336 1.092868 2.881027 3.076089 9 H 2.251066 3.516843 1.091989 2.695474 2.500600 6 7 8 9 6 H 0.000000 7 H 1.891932 0.000000 8 H 2.637621 3.797833 0.000000 9 H 3.779938 4.452743 1.878462 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001874 -0.515117 0.001926 2 6 0 1.265126 0.276951 0.012719 3 6 0 -1.264888 0.271152 -0.019951 4 1 0 0.013635 -1.217914 -0.863645 5 1 0 -0.007262 -1.204490 0.878075 6 1 0 1.256458 1.305794 0.379451 7 1 0 2.210448 -0.195785 -0.264420 8 1 0 -1.275058 1.309350 -0.361129 9 1 0 -2.210889 -0.194870 0.263500 --------------------------------------------------------------------- Rotational constants (GHZ): 37.6659441 9.4571671 8.0277948 Leave Link 202 at Tue Mar 17 11:39:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0921048822 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:39:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:39:27 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:39:29 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9830 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.831083879443 Leave Link 401 at Tue Mar 17 11:39:32 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.803153842278 DIIS: error= 7.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803153842278 IErMin= 1 ErrMin= 7.15D-04 ErrMax= 7.15D-04 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=5.01D-03 OVMax= 5.86D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803272096239 Delta-E= -0.000118253961 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803272096239 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 5.68D-06 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.92D-05 MaxDP=7.56D-04 DE=-1.18D-04 OVMax= 1.83D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803278788579 Delta-E= -0.000006692340 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803278788579 IErMin= 3 ErrMin= 3.87D-05 ErrMax= 3.87D-05 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 5.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-01-0.319D+00 0.130D+01 Coeff: 0.159D-01-0.319D+00 0.130D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=3.12D-04 DE=-6.69D-06 OVMax= 5.15D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803279175948 Delta-E= -0.000000387369 Rises=F Damp=F DIIS: error= 8.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803279175948 IErMin= 4 ErrMin= 8.58D-06 ErrMax= 8.58D-06 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 3.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.799D-02-0.122D+00 0.379D+00 0.735D+00 Coeff: 0.799D-02-0.122D+00 0.379D+00 0.735D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=3.53D-05 DE=-3.87D-07 OVMax= 4.52D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803335360628 Delta-E= -0.000056184680 Rises=F Damp=F DIIS: error= 7.68D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803335360628 IErMin= 1 ErrMin= 7.68D-06 ErrMax= 7.68D-06 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 3.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=3.53D-05 DE=-5.62D-05 OVMax= 4.78D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803335368065 Delta-E= -0.000000007436 Rises=F Damp=F DIIS: error= 6.73D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803335368065 IErMin= 2 ErrMin= 6.73D-06 ErrMax= 6.73D-06 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 3.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D+00 0.645D+00 Coeff: 0.355D+00 0.645D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.56D-07 MaxDP=1.98D-05 DE=-7.44D-09 OVMax= 2.07D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803335370953 Delta-E= -0.000000002889 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803335370953 IErMin= 3 ErrMin= 2.73D-06 ErrMax= 2.73D-06 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 1.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-01 0.281D+00 0.745D+00 Coeff: -0.258D-01 0.281D+00 0.745D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=6.58D-06 DE=-2.89D-09 OVMax= 7.37D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803335371553 Delta-E= -0.000000000600 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803335371553 IErMin= 4 ErrMin= 1.90D-07 ErrMax= 1.90D-07 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 2.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.651D-01 0.206D+00 0.742D+00 Coeff: -0.125D-01 0.651D-01 0.206D+00 0.742D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.13D-08 MaxDP=7.49D-07 DE=-6.00D-10 OVMax= 1.07D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803335371559 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.72D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803335371559 IErMin= 5 ErrMin= 7.72D-08 ErrMax= 7.72D-08 EMaxC= 1.00D-01 BMatC= 3.20D-12 BMatP= 1.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-03-0.975D-02-0.129D-01 0.255D+00 0.768D+00 Coeff: -0.648D-03-0.975D-02-0.129D-01 0.255D+00 0.768D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=2.28D-07 DE=-5.29D-12 OVMax= 5.21D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803335371559 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.99D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803335371559 IErMin= 6 ErrMin= 2.99D-08 ErrMax= 2.99D-08 EMaxC= 1.00D-01 BMatC= 3.95D-13 BMatP= 3.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.130D-01-0.340D-01-0.160D-01 0.250D+00 0.812D+00 Coeff: 0.129D-02-0.130D-01-0.340D-01-0.160D-01 0.250D+00 0.812D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.54D-09 MaxDP=1.20D-07 DE=-9.38D-13 OVMax= 1.87D-07 SCF Done: E(UB+HF-LYP) = -117.803335372 A.U. after 10 cycles Convg = 0.6541D-08 -V/T = 2.0085 S**2 = 0.9827 KE= 1.168081661633D+02 PE=-4.103190741601D+02 EE= 1.066154677431D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9827, after 0.0522 Leave Link 502 at Tue Mar 17 11:39:49 2009, MaxMem= 157286400 cpu: 14.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:39:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:39:52 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 Tue Mar 17 11:39:58 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.26857229D-03-1.56980977D-01 1.06521339D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189977 -0.000002158 -0.000720537 2 6 -0.002458730 0.000077293 -0.000607494 3 6 0.000283948 -0.000099004 0.001101495 4 1 0.000473322 -0.000513598 0.000026870 5 1 -0.000805921 0.000187977 0.000200941 6 1 0.002119348 -0.001044796 -0.000053251 7 1 0.000928503 0.001366258 0.000525887 8 1 -0.000324093 -0.000058275 -0.000340290 9 1 -0.000026400 0.000086304 -0.000133621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002458730 RMS 0.000824054 Leave Link 716 at Tue Mar 17 11:40:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002672863 RMS 0.000699548 Search for a local minimum. Step number 5 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01246180 RMS(Int)= 0.00012941 Iteration 2 RMS(Cart)= 0.00012739 RMS(Int)= 0.00001581 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81772 0.00059 0.00004 0.00000 0.00004 2.81775 R2 2.81777 -0.00003 0.00005 0.00000 0.00005 2.81782 R3 2.10709 0.00010 0.00001 0.00000 0.00001 2.10710 R4 2.10682 0.00032 -0.00006 0.00000 -0.00006 2.10675 R5 2.06412 0.00018 0.00015 0.00000 0.00015 2.06426 R6 2.06484 -0.00078 -0.00017 0.00000 -0.00017 2.06467 R7 2.06522 -0.00010 -0.00007 0.00000 -0.00007 2.06515 R8 2.06356 0.00000 -0.00001 0.00000 -0.00001 2.06355 A1 2.02611 0.00033 -0.00076 0.00000 -0.00076 2.02535 A2 1.90869 -0.00066 -0.00115 0.00000 -0.00115 1.90754 A3 1.90680 0.00058 0.00127 0.00000 0.00127 1.90807 A4 1.90703 0.00055 0.00124 0.00000 0.00124 1.90827 A5 1.90776 -0.00080 -0.00100 0.00000 -0.00100 1.90676 A6 1.79303 -0.00005 0.00057 0.00000 0.00057 1.79360 A7 2.08985 0.00214 0.00222 0.00000 0.00221 2.09206 A8 2.09590 0.00053 0.00140 0.00000 0.00139 2.09729 A9 2.09386 -0.00267 -0.00398 0.00000 -0.00399 2.08987 A10 2.10996 0.00016 -0.00068 0.00000 -0.00073 2.10923 A11 2.10264 0.00002 0.00037 0.00000 0.00032 2.10296 A12 2.06962 -0.00019 -0.00016 0.00000 -0.00021 2.06941 D1 0.40535 -0.00012 0.01932 0.00000 0.01932 0.42467 D2 -2.82690 -0.00024 0.01431 0.00000 0.01431 -2.81259 D3 2.57224 0.00033 0.01946 0.00000 0.01946 2.59170 D4 -0.66001 0.00021 0.01445 0.00000 0.01445 -0.64557 D5 -1.76096 0.00023 0.02019 0.00000 0.02019 -1.74077 D6 1.28997 0.00011 0.01518 0.00000 0.01518 1.30516 D7 0.36385 0.00007 0.02824 0.00000 0.02824 0.39209 D8 -2.82569 -0.00025 0.01474 0.00000 0.01474 -2.81096 D9 -1.80390 0.00025 0.02934 0.00000 0.02934 -1.77456 D10 1.28974 -0.00007 0.01583 0.00000 0.01583 1.30558 D11 2.52966 0.00044 0.02854 0.00000 0.02854 2.55820 D12 -0.65988 0.00011 0.01504 0.00000 0.01504 -0.64484 Item Value Threshold Converged? Maximum Force 0.002673 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.042757 0.001800 NO RMS Displacement 0.012457 0.001200 NO Predicted change in Energy=-4.520840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:40:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007536 -0.010351 0.001238 2 6 0 1.483453 0.003107 0.012486 3 6 0 -0.674309 1.323395 0.000679 4 1 0 -0.364042 -0.601696 -0.874263 5 1 0 -0.377646 -0.605922 0.867953 6 1 0 2.016645 0.869815 0.409697 7 1 0 2.042827 -0.884825 -0.291485 8 1 0 -0.146723 2.213521 -0.350907 9 1 0 -1.720408 1.420002 0.298635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491092 0.000000 3 C 1.491129 2.529671 0.000000 4 H 1.115028 2.136667 2.137233 0.000000 5 H 1.114846 2.136920 2.135986 1.742275 0.000000 6 H 2.244735 1.092361 2.759396 3.079215 2.849636 7 H 2.248195 1.092575 3.513463 2.492551 2.698291 8 H 2.255878 2.770462 1.092833 2.871685 3.080292 9 H 2.251285 3.514853 1.091985 2.702347 2.496297 6 7 8 9 6 H 0.000000 7 H 1.889736 0.000000 8 H 2.657861 3.794392 0.000000 9 H 3.778968 4.452236 1.878313 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001601 -0.515275 0.001499 2 6 0 1.264823 0.276861 0.013580 3 6 0 -1.264630 0.271928 -0.019329 4 1 0 0.014703 -1.216455 -0.865370 5 1 0 -0.009250 -1.205765 0.876707 6 1 0 1.262128 1.299250 0.398245 7 1 0 2.208740 -0.190504 -0.276784 8 1 0 -1.278095 1.302130 -0.383729 9 1 0 -2.208992 -0.189740 0.276434 --------------------------------------------------------------------- Rotational constants (GHZ): 37.6331412 9.4509433 8.0335587 Leave Link 202 at Tue Mar 17 11:40:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0886661542 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:40:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:40:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:40:11 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9828 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.831003264769 Leave Link 401 at Tue Mar 17 11:40:13 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.803195981434 DIIS: error= 7.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803195981434 IErMin= 1 ErrMin= 7.08D-04 ErrMax= 7.08D-04 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=4.97D-03 OVMax= 5.85D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803314186699 Delta-E= -0.000118205265 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803314186699 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 5.69D-06 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.91D-05 MaxDP=7.46D-04 DE=-1.18D-04 OVMax= 1.96D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803320891157 Delta-E= -0.000006704458 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803320891157 IErMin= 3 ErrMin= 3.87D-05 ErrMax= 3.87D-05 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 5.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-01-0.317D+00 0.130D+01 Coeff: 0.156D-01-0.317D+00 0.130D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=3.09D-04 DE=-6.70D-06 OVMax= 5.54D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803321278914 Delta-E= -0.000000387757 Rises=F Damp=F DIIS: error= 8.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803321278914 IErMin= 4 ErrMin= 8.76D-06 ErrMax= 8.76D-06 EMaxC= 1.00D-01 BMatC= 3.84D-08 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.826D-02-0.127D+00 0.399D+00 0.720D+00 Coeff: 0.826D-02-0.127D+00 0.399D+00 0.720D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=3.63D-05 DE=-3.88D-07 OVMax= 4.62D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803380350867 Delta-E= -0.000059071953 Rises=F Damp=F DIIS: error= 8.12D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803380350867 IErMin= 1 ErrMin= 8.12D-06 ErrMax= 8.12D-06 EMaxC= 1.00D-01 BMatC= 3.31D-08 BMatP= 3.31D-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=2.03D-06 MaxDP=3.63D-05 DE=-5.91D-05 OVMax= 4.98D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803380358858 Delta-E= -0.000000007991 Rises=F Damp=F DIIS: error= 7.13D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803380358858 IErMin= 2 ErrMin= 7.13D-06 ErrMax= 7.13D-06 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 3.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D+00 0.641D+00 Coeff: 0.359D+00 0.641D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.90D-07 MaxDP=1.95D-05 DE=-7.99D-09 OVMax= 2.07D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803380362005 Delta-E= -0.000000003148 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803380362005 IErMin= 3 ErrMin= 2.86D-06 ErrMax= 2.86D-06 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-01 0.278D+00 0.748D+00 Coeff: -0.265D-01 0.278D+00 0.748D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.42D-07 MaxDP=6.82D-06 DE=-3.15D-09 OVMax= 7.51D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803380362643 Delta-E= -0.000000000637 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803380362643 IErMin= 4 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.594D-01 0.193D+00 0.759D+00 Coeff: -0.121D-01 0.594D-01 0.193D+00 0.759D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=8.80D-07 DE=-6.37D-10 OVMax= 1.09D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803380362648 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 8.76D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803380362648 IErMin= 5 ErrMin= 8.76D-08 ErrMax= 8.76D-08 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 1.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-03-0.120D-01-0.185D-01 0.281D+00 0.750D+00 Coeff: -0.479D-03-0.120D-01-0.185D-01 0.281D+00 0.750D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=2.38D-07 DE=-5.31D-12 OVMax= 5.29D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803380362649 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803380362649 IErMin= 6 ErrMin= 2.93D-08 ErrMax= 2.93D-08 EMaxC= 1.00D-01 BMatC= 3.83D-13 BMatP= 3.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.125D-01-0.331D-01-0.127D-01 0.228D+00 0.829D+00 Coeff: 0.128D-02-0.125D-01-0.331D-01-0.127D-01 0.228D+00 0.829D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.60D-09 MaxDP=1.21D-07 DE=-1.08D-12 OVMax= 1.81D-07 SCF Done: E(UB+HF-LYP) = -117.803380363 A.U. after 10 cycles Convg = 0.6596D-08 -V/T = 2.0085 S**2 = 0.9824 KE= 1.168080804500D+02 PE=-4.103119612569D+02 EE= 1.066118342901D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9824, after 0.0521 Leave Link 502 at Tue Mar 17 11:40:31 2009, MaxMem= 157286400 cpu: 14.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:40:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:40:34 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 Tue Mar 17 11:40:41 2009, MaxMem= 157286400 cpu: 4.9 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.04453380D-03-1.57899176D-01 8.49360211D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212313 -0.000074365 -0.000622374 2 6 -0.002079442 0.000096323 -0.000481720 3 6 0.000264077 -0.000092966 0.000888160 4 1 0.000416825 -0.000416891 0.000022059 5 1 -0.000683220 0.000170252 0.000179745 6 1 0.001805071 -0.000895381 -0.000053004 7 1 0.000793774 0.001162910 0.000444277 8 1 -0.000278898 -0.000041041 -0.000292199 9 1 -0.000025875 0.000091159 -0.000084944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079442 RMS 0.000698420 Leave Link 716 at Tue Mar 17 11:40:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002279414 RMS 0.000594391 Search for a local minimum. Step number 6 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01245181 RMS(Int)= 0.00012927 Iteration 2 RMS(Cart)= 0.00012718 RMS(Int)= 0.00001582 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81775 0.00052 0.00004 0.00000 0.00004 2.81779 R2 2.81782 -0.00002 0.00005 0.00000 0.00005 2.81788 R3 2.10710 0.00007 0.00001 0.00000 0.00001 2.10711 R4 2.10675 0.00028 -0.00006 0.00000 -0.00006 2.10669 R5 2.06426 0.00015 0.00015 0.00000 0.00015 2.06441 R6 2.06467 -0.00066 -0.00017 0.00000 -0.00017 2.06450 R7 2.06515 -0.00007 -0.00007 0.00000 -0.00007 2.06509 R8 2.06355 0.00001 -0.00001 0.00000 -0.00001 2.06355 A1 2.02535 0.00023 -0.00076 0.00000 -0.00076 2.02459 A2 1.90754 -0.00054 -0.00115 0.00000 -0.00115 1.90639 A3 1.90807 0.00050 0.00127 0.00000 0.00127 1.90934 A4 1.90827 0.00047 0.00124 0.00000 0.00124 1.90950 A5 1.90676 -0.00066 -0.00100 0.00000 -0.00100 1.90575 A6 1.79360 -0.00004 0.00057 0.00000 0.00057 1.79417 A7 2.09206 0.00183 0.00221 0.00000 0.00220 2.09427 A8 2.09729 0.00046 0.00139 0.00000 0.00138 2.09868 A9 2.08987 -0.00228 -0.00399 0.00000 -0.00400 2.08588 A10 2.10923 0.00013 -0.00073 0.00000 -0.00078 2.10845 A11 2.10296 0.00003 0.00032 0.00000 0.00026 2.10322 A12 2.06941 -0.00018 -0.00021 0.00000 -0.00026 2.06915 D1 0.42467 -0.00009 0.01932 0.00000 0.01932 0.44399 D2 -2.81259 -0.00018 0.01431 0.00000 0.01431 -2.79828 D3 2.59170 0.00027 0.01946 0.00000 0.01946 2.61115 D4 -0.64557 0.00018 0.01445 0.00000 0.01445 -0.63112 D5 -1.74077 0.00021 0.02019 0.00000 0.02019 -1.72057 D6 1.30516 0.00012 0.01518 0.00000 0.01519 1.32034 D7 0.39209 0.00006 0.02824 0.00000 0.02824 0.42032 D8 -2.81096 -0.00020 0.01474 0.00000 0.01474 -2.79622 D9 -1.77456 0.00023 0.02934 0.00000 0.02933 -1.74523 D10 1.30558 -0.00003 0.01583 0.00000 0.01583 1.32141 D11 2.55820 0.00036 0.02854 0.00000 0.02854 2.58674 D12 -0.64484 0.00010 0.01504 0.00000 0.01504 -0.62980 Item Value Threshold Converged? Maximum Force 0.002279 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.042400 0.001800 NO RMS Displacement 0.012447 0.001200 NO Predicted change in Energy=-3.996948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:40:45 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 -0.007732 -0.009998 0.001475 2 6 0 1.483261 0.003753 0.014247 3 6 0 -0.673776 1.324143 0.001479 4 1 0 -0.362014 -0.600958 -0.875196 5 1 0 -0.379932 -0.605414 0.867360 6 1 0 2.017941 0.861429 0.428891 7 1 0 2.044444 -0.878470 -0.302422 8 1 0 -0.153828 2.209223 -0.373344 9 1 0 -1.716103 1.423338 0.311543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491111 0.000000 3 C 1.491156 2.529111 0.000000 4 H 1.115034 2.135843 2.138169 0.000000 5 H 1.114813 2.137843 2.135248 1.742653 0.000000 6 H 2.246202 1.092438 2.764440 3.082759 2.844939 7 H 2.249006 1.092485 3.511778 2.489202 2.705651 8 H 2.255389 2.773876 1.092797 2.862222 3.084259 9 H 2.251472 3.512768 1.091982 2.709184 2.492012 6 7 8 9 6 H 0.000000 7 H 1.887530 0.000000 8 H 2.678939 3.790948 0.000000 9 H 3.777910 4.451628 1.878135 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001329 -0.515408 0.001081 2 6 0 1.264528 0.276780 0.014410 3 6 0 -1.264363 0.272741 -0.018698 4 1 0 0.015751 -1.214991 -0.867065 5 1 0 -0.011232 -1.206990 0.875361 6 1 0 1.267980 1.292411 0.416783 7 1 0 2.206934 -0.185050 -0.289082 8 1 0 -1.281442 1.294418 -0.406115 9 1 0 -2.206953 -0.184480 0.289356 --------------------------------------------------------------------- Rotational constants (GHZ): 37.6004528 9.4443287 8.0395458 Leave Link 202 at Tue Mar 17 11:40:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0851761857 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:40:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:40:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:40:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9825 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.830943236801 Leave Link 401 at Tue Mar 17 11:40:55 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.803233857491 DIIS: error= 7.01D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803233857491 IErMin= 1 ErrMin= 7.01D-04 ErrMax= 7.01D-04 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.01D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.10D-04 MaxDP=4.92D-03 OVMax= 5.87D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803352020079 Delta-E= -0.000118162589 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803352020079 IErMin= 2 ErrMin= 1.11D-04 ErrMax= 1.11D-04 EMaxC= 1.00D-01 BMatC= 5.69D-06 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.90D-05 MaxDP=7.36D-04 DE=-1.18D-04 OVMax= 2.05D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803358736311 Delta-E= -0.000006716231 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803358736311 IErMin= 3 ErrMin= 3.87D-05 ErrMax= 3.87D-05 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 5.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-01-0.315D+00 0.130D+01 Coeff: 0.153D-01-0.315D+00 0.130D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=3.06D-04 DE=-6.72D-06 OVMax= 5.84D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803359124284 Delta-E= -0.000000387973 Rises=F Damp=F DIIS: error= 9.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803359124284 IErMin= 4 ErrMin= 9.74D-06 ErrMax= 9.74D-06 EMaxC= 1.00D-01 BMatC= 4.34D-08 BMatP= 3.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.855D-02-0.133D+00 0.421D+00 0.703D+00 Coeff: 0.855D-02-0.133D+00 0.421D+00 0.703D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=3.76D-05 DE=-3.88D-07 OVMax= 4.75D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803420113320 Delta-E= -0.000060989037 Rises=F Damp=F DIIS: error= 8.68D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803420113320 IErMin= 1 ErrMin= 8.68D-06 ErrMax= 8.68D-06 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=3.76D-05 DE=-6.10D-05 OVMax= 5.14D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803420121783 Delta-E= -0.000000008463 Rises=F Damp=F DIIS: error= 7.39D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803420121783 IErMin= 2 ErrMin= 7.39D-06 ErrMax= 7.39D-06 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D+00 0.640D+00 Coeff: 0.360D+00 0.640D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.91D-05 DE=-8.46D-09 OVMax= 2.07D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803420125110 Delta-E= -0.000000003327 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803420125110 IErMin= 3 ErrMin= 2.95D-06 ErrMax= 2.95D-06 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-01 0.277D+00 0.750D+00 Coeff: -0.272D-01 0.277D+00 0.750D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=7.07D-06 DE=-3.33D-09 OVMax= 7.66D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803420125780 Delta-E= -0.000000000670 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803420125780 IErMin= 4 ErrMin= 1.67D-07 ErrMax= 1.67D-07 EMaxC= 1.00D-01 BMatC= 1.87D-11 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.544D-01 0.181D+00 0.776D+00 Coeff: -0.117D-01 0.544D-01 0.181D+00 0.776D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.33D-08 MaxDP=1.01D-06 DE=-6.70D-10 OVMax= 1.10D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803420125785 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 9.72D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803420125785 IErMin= 5 ErrMin= 9.72D-08 ErrMax= 9.72D-08 EMaxC= 1.00D-01 BMatC= 4.55D-12 BMatP= 1.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-03-0.144D-01-0.243D-01 0.304D+00 0.735D+00 Coeff: -0.308D-03-0.144D-01-0.243D-01 0.304D+00 0.735D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.56D-07 DE=-5.34D-12 OVMax= 5.26D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803420125787 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803420125787 IErMin= 6 ErrMin= 2.80D-08 ErrMax= 2.80D-08 EMaxC= 1.00D-01 BMatC= 3.67D-13 BMatP= 4.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.120D-01-0.321D-01-0.117D-01 0.206D+00 0.849D+00 Coeff: 0.128D-02-0.120D-01-0.321D-01-0.117D-01 0.206D+00 0.849D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.67D-09 MaxDP=1.20D-07 DE=-1.42D-12 OVMax= 1.69D-07 SCF Done: E(UB+HF-LYP) = -117.803420126 A.U. after 10 cycles Convg = 0.6667D-08 -V/T = 2.0085 S**2 = 0.9821 KE= 1.168080123610D+02 PE=-4.103047295804D+02 EE= 1.066081209078D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9821, after 0.0520 Leave Link 502 at Tue Mar 17 11:41:12 2009, MaxMem= 157286400 cpu: 15.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:41:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:41:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 11:41:21 2009, MaxMem= 157286400 cpu: 4.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.94679583D-04-1.58908838D-01 6.36735567D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241949 -0.000160362 -0.000521838 2 6 -0.001699570 0.000113956 -0.000350123 3 6 0.000238908 -0.000093242 0.000665295 4 1 0.000359124 -0.000314977 0.000018170 5 1 -0.000556168 0.000152175 0.000161254 6 1 0.001492353 -0.000742154 -0.000051627 7 1 0.000660797 0.000962218 0.000353559 8 1 -0.000227839 -0.000017063 -0.000240065 9 1 -0.000025656 0.000099449 -0.000034625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699570 RMS 0.000573028 Leave Link 716 at Tue Mar 17 11:41:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001886282 RMS 0.000489420 Search for a local minimum. Step number 7 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01244154 RMS(Int)= 0.00012914 Iteration 2 RMS(Cart)= 0.00012697 RMS(Int)= 0.00001583 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81779 0.00046 0.00004 0.00000 0.00004 2.81783 R2 2.81788 0.00000 0.00005 0.00000 0.00005 2.81793 R3 2.10711 0.00004 0.00001 0.00000 0.00001 2.10712 R4 2.10669 0.00023 -0.00006 0.00000 -0.00006 2.10663 R5 2.06441 0.00013 0.00015 0.00000 0.00015 2.06455 R6 2.06450 -0.00054 -0.00017 0.00000 -0.00017 2.06433 R7 2.06509 -0.00004 -0.00007 0.00000 -0.00007 2.06502 R8 2.06355 0.00002 -0.00001 0.00000 -0.00001 2.06354 A1 2.02459 0.00011 -0.00076 0.00000 -0.00076 2.02383 A2 1.90639 -0.00042 -0.00115 0.00000 -0.00115 1.90524 A3 1.90934 0.00043 0.00127 0.00000 0.00127 1.91061 A4 1.90950 0.00040 0.00124 0.00000 0.00124 1.91074 A5 1.90575 -0.00051 -0.00100 0.00000 -0.00100 1.90475 A6 1.79417 -0.00002 0.00057 0.00000 0.00058 1.79475 A7 2.09427 0.00151 0.00220 0.00000 0.00220 2.09647 A8 2.09868 0.00038 0.00138 0.00000 0.00138 2.10006 A9 2.08588 -0.00189 -0.00400 0.00000 -0.00400 2.08188 A10 2.10845 0.00010 -0.00078 0.00000 -0.00083 2.10761 A11 2.10322 0.00005 0.00026 0.00000 0.00021 2.10344 A12 2.06915 -0.00016 -0.00026 0.00000 -0.00031 2.06884 D1 0.44399 -0.00007 0.01932 0.00000 0.01932 0.46331 D2 -2.79828 -0.00012 0.01431 0.00000 0.01431 -2.78397 D3 2.61115 0.00020 0.01946 0.00000 0.01946 2.63061 D4 -0.63112 0.00015 0.01445 0.00000 0.01445 -0.61667 D5 -1.72057 0.00018 0.02019 0.00000 0.02019 -1.70038 D6 1.32034 0.00013 0.01519 0.00000 0.01519 1.33553 D7 0.42032 0.00005 0.02824 0.00000 0.02823 0.44856 D8 -2.79622 -0.00014 0.01474 0.00000 0.01474 -2.78148 D9 -1.74523 0.00020 0.02933 0.00000 0.02933 -1.71590 D10 1.32141 0.00001 0.01583 0.00000 0.01584 1.33725 D11 2.58674 0.00028 0.02854 0.00000 0.02854 2.61528 D12 -0.62980 0.00009 0.01504 0.00000 0.01504 -0.61476 Item Value Threshold Converged? Maximum Force 0.001886 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.042023 0.001800 NO RMS Displacement 0.012436 0.001200 NO Predicted change in Energy=-3.422622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:41:23 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 -0.007896 -0.009590 0.001701 2 6 0 1.483100 0.004406 0.016032 3 6 0 -0.673169 1.324966 0.002237 4 1 0 -0.359950 -0.600163 -0.876135 5 1 0 -0.382224 -0.604827 0.866748 6 1 0 2.019252 0.852709 0.447904 7 1 0 2.046087 -0.871935 -0.313206 8 1 0 -0.161357 2.204692 -0.395581 9 1 0 -1.711583 1.426788 0.324334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491131 0.000000 3 C 1.491183 2.528549 0.000000 4 H 1.115040 2.135018 2.139104 0.000000 5 H 1.114780 2.138765 2.134510 1.743032 0.000000 6 H 2.247662 1.092515 2.769616 3.086182 2.840233 7 H 2.249812 1.092395 3.510018 2.485913 2.712993 8 H 2.254868 2.777574 1.092762 2.852645 3.087986 9 H 2.251627 3.510587 1.091979 2.715984 2.487744 6 7 8 9 6 H 0.000000 7 H 1.885313 0.000000 8 H 2.700811 3.787509 0.000000 9 H 3.776766 4.450918 1.877928 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001056 -0.515516 0.000673 2 6 0 1.264241 0.276709 0.015208 3 6 0 -1.264087 0.273591 -0.018057 4 1 0 0.016778 -1.213526 -0.868724 5 1 0 -0.013208 -1.208162 0.874042 6 1 0 1.274011 1.285285 0.435051 7 1 0 2.205030 -0.179427 -0.301311 8 1 0 -1.285099 1.286215 -0.428275 9 1 0 -2.204773 -0.179090 0.302269 --------------------------------------------------------------------- Rotational constants (GHZ): 37.5679203 9.4373387 8.0457468 Leave Link 202 at Tue Mar 17 11:41:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0816438151 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:41:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:41:29 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:41:31 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9822 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.830903352520 Leave Link 401 at Tue Mar 17 11:41:33 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.803266961742 DIIS: error= 6.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803266961742 IErMin= 1 ErrMin= 6.94D-04 ErrMax= 6.94D-04 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.10D-04 MaxDP=4.88D-03 OVMax= 5.95D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803385087931 Delta-E= -0.000118126189 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803385087931 IErMin= 2 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 5.70D-06 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.89D-05 MaxDP=7.26D-04 DE=-1.18D-04 OVMax= 2.08D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803391815744 Delta-E= -0.000006727813 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803391815744 IErMin= 3 ErrMin= 3.88D-05 ErrMax= 3.88D-05 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 5.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-01-0.311D+00 0.130D+01 Coeff: 0.149D-01-0.311D+00 0.130D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=3.03D-04 DE=-6.73D-06 OVMax= 5.98D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803392203753 Delta-E= -0.000000388009 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803392203753 IErMin= 4 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 4.95D-08 BMatP= 3.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.885D-02-0.139D+00 0.444D+00 0.686D+00 Coeff: 0.885D-02-0.139D+00 0.444D+00 0.686D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=3.91D-05 DE=-3.88D-07 OVMax= 5.08D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803454143263 Delta-E= -0.000061939510 Rises=F Damp=F DIIS: error= 9.06D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803454143263 IErMin= 1 ErrMin= 9.06D-06 ErrMax= 9.06D-06 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 3.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=3.91D-05 DE=-6.19D-05 OVMax= 5.26D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803454152075 Delta-E= -0.000000008812 Rises=F Damp=F DIIS: error= 7.50D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803454152075 IErMin= 2 ErrMin= 7.50D-06 ErrMax= 7.50D-06 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 3.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D+00 0.641D+00 Coeff: 0.359D+00 0.641D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.88D-05 DE=-8.81D-09 OVMax= 2.10D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803454155491 Delta-E= -0.000000003416 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803454155491 IErMin= 3 ErrMin= 3.00D-06 ErrMax= 3.00D-06 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-01 0.278D+00 0.750D+00 Coeff: -0.280D-01 0.278D+00 0.750D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.61D-07 MaxDP=7.29D-06 DE=-3.42D-09 OVMax= 7.79D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803454156186 Delta-E= -0.000000000695 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803454156186 IErMin= 4 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.504D-01 0.171D+00 0.790D+00 Coeff: -0.115D-01 0.504D-01 0.171D+00 0.790D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.46D-08 MaxDP=1.12D-06 DE=-6.95D-10 OVMax= 1.11D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803454156191 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803454156191 IErMin= 5 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 5.24D-12 BMatP= 1.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03-0.166D-01-0.292D-01 0.324D+00 0.722D+00 Coeff: -0.162D-03-0.166D-01-0.292D-01 0.324D+00 0.722D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=2.68D-07 DE=-5.46D-12 OVMax= 5.10D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803454156193 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803454156193 IErMin= 6 ErrMin= 2.60D-08 ErrMax= 2.60D-08 EMaxC= 1.00D-01 BMatC= 3.50D-13 BMatP= 5.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.116D-01-0.312D-01-0.129D-01 0.186D+00 0.868D+00 Coeff: 0.129D-02-0.116D-01-0.312D-01-0.129D-01 0.186D+00 0.868D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.76D-09 MaxDP=1.16D-07 DE=-1.68D-12 OVMax= 1.88D-07 SCF Done: E(UB+HF-LYP) = -117.803454156 A.U. after 10 cycles Convg = 0.6756D-08 -V/T = 2.0085 S**2 = 0.9818 KE= 1.168079629760D+02 PE=-4.102973965137D+02 EE= 1.066043355663D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9818, after 0.0520 Leave Link 502 at Tue Mar 17 11:41:50 2009, MaxMem= 157286400 cpu: 14.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:41:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:41:54 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 Tue Mar 17 11:42:00 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 5.19280018D-04-1.60007611D-01 4.27722145D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278797 -0.000260560 -0.000419156 2 6 -0.001319105 0.000129858 -0.000212909 3 6 0.000207791 -0.000099856 0.000433205 4 1 0.000300124 -0.000207812 0.000015457 5 1 -0.000424645 0.000133548 0.000145492 6 1 0.001181366 -0.000585124 -0.000048768 7 1 0.000529526 0.000764562 0.000253747 8 1 -0.000170746 0.000014153 -0.000184594 9 1 -0.000025515 0.000111232 0.000017525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319105 RMS 0.000449842 Leave Link 716 at Tue Mar 17 11:42:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001493553 RMS 0.000385707 Search for a local minimum. Step number 8 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01243098 RMS(Int)= 0.00012899 Iteration 2 RMS(Cart)= 0.00012674 RMS(Int)= 0.00001584 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81783 0.00039 0.00004 0.00000 0.00004 2.81787 R2 2.81793 0.00002 0.00005 0.00000 0.00005 2.81798 R3 2.10712 0.00000 0.00001 0.00000 0.00001 2.10713 R4 2.10663 0.00018 -0.00006 0.00000 -0.00006 2.10657 R5 2.06455 0.00011 0.00015 0.00000 0.00015 2.06470 R6 2.06433 -0.00042 -0.00017 0.00000 -0.00017 2.06416 R7 2.06502 0.00000 -0.00007 0.00000 -0.00007 2.06495 R8 2.06354 0.00004 -0.00001 0.00000 -0.00001 2.06354 A1 2.02383 -0.00002 -0.00076 0.00000 -0.00076 2.02307 A2 1.90524 -0.00029 -0.00115 0.00000 -0.00115 1.90409 A3 1.91061 0.00035 0.00127 0.00000 0.00127 1.91188 A4 1.91074 0.00032 0.00124 0.00000 0.00124 1.91198 A5 1.90475 -0.00036 -0.00100 0.00000 -0.00100 1.90375 A6 1.79475 -0.00001 0.00058 0.00000 0.00058 1.79532 A7 2.09647 0.00119 0.00220 0.00000 0.00219 2.09866 A8 2.10006 0.00031 0.00138 0.00000 0.00137 2.10143 A9 2.08188 -0.00149 -0.00400 0.00000 -0.00401 2.07787 A10 2.10761 0.00007 -0.00083 0.00000 -0.00088 2.10673 A11 2.10344 0.00007 0.00021 0.00000 0.00016 2.10360 A12 2.06884 -0.00015 -0.00031 0.00000 -0.00036 2.06847 D1 0.46331 -0.00004 0.01932 0.00000 0.01932 0.48263 D2 -2.78397 -0.00006 0.01431 0.00000 0.01431 -2.76966 D3 2.63061 0.00014 0.01946 0.00000 0.01946 2.65007 D4 -0.61667 0.00012 0.01445 0.00000 0.01445 -0.60221 D5 -1.70038 0.00016 0.02019 0.00000 0.02019 -1.68019 D6 1.33553 0.00014 0.01519 0.00000 0.01519 1.35071 D7 0.44856 0.00003 0.02823 0.00000 0.02823 0.47679 D8 -2.78148 -0.00008 0.01474 0.00000 0.01474 -2.76675 D9 -1.71590 0.00017 0.02933 0.00000 0.02933 -1.68656 D10 1.33725 0.00005 0.01584 0.00000 0.01584 1.35309 D11 2.61528 0.00020 0.02854 0.00000 0.02854 2.64382 D12 -0.61476 0.00008 0.01504 0.00000 0.01504 -0.59972 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.041625 0.001800 NO RMS Displacement 0.012425 0.001200 NO Predicted change in Energy=-2.799544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:42:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008028 -0.009128 0.001914 2 6 0 1.482969 0.005067 0.017842 3 6 0 -0.672487 1.325863 0.002949 4 1 0 -0.357849 -0.599315 -0.877081 5 1 0 -0.384522 -0.604160 0.866119 6 1 0 2.020573 0.843660 0.466730 7 1 0 2.047756 -0.865222 -0.323835 8 1 0 -0.169303 2.199927 -0.417608 9 1 0 -1.706848 1.430353 0.337003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491150 0.000000 3 C 1.491211 2.527987 0.000000 4 H 1.115046 2.134193 2.140038 0.000000 5 H 1.114747 2.139686 2.133771 1.743412 0.000000 6 H 2.249116 1.092592 2.774921 3.089482 2.835521 7 H 2.250613 1.092305 3.508186 2.482685 2.720317 8 H 2.254314 2.781552 1.092726 2.842960 3.091469 9 H 2.251750 3.508310 1.091976 2.722747 2.483496 6 7 8 9 6 H 0.000000 7 H 1.883085 0.000000 8 H 2.723430 3.784083 0.000000 9 H 3.775540 4.450104 1.877692 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000783 -0.515600 0.000278 2 6 0 1.263964 0.276647 0.015972 3 6 0 -1.263802 0.274477 -0.017408 4 1 0 0.017783 -1.212064 -0.870341 5 1 0 -0.015179 -1.209277 0.872756 6 1 0 1.280221 1.277880 0.453035 7 1 0 2.203027 -0.173639 -0.313471 8 1 0 -1.289066 1.277524 -0.450200 9 1 0 -2.202450 -0.173567 0.315170 --------------------------------------------------------------------- Rotational constants (GHZ): 37.5355867 9.4299897 8.0521521 Leave Link 202 at Tue Mar 17 11:42:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0780778706 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:42:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:42:07 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:42:09 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9819 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.830881121166 Leave Link 401 at Tue Mar 17 11:42:12 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.803294720796 DIIS: error= 6.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803294720796 IErMin= 1 ErrMin= 6.87D-04 ErrMax= 6.87D-04 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=4.83D-03 OVMax= 5.91D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803412817379 Delta-E= -0.000118096583 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803412817379 IErMin= 2 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 5.70D-06 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=7.15D-04 DE=-1.18D-04 OVMax= 2.08D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803419556720 Delta-E= -0.000006739341 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803419556720 IErMin= 3 ErrMin= 3.88D-05 ErrMax= 3.88D-05 EMaxC= 1.00D-01 BMatC= 3.53D-07 BMatP= 5.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-01-0.307D+00 0.129D+01 Coeff: 0.144D-01-0.307D+00 0.129D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=2.99D-04 DE=-6.74D-06 OVMax= 6.00D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803419944570 Delta-E= -0.000000387850 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803419944570 IErMin= 4 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 5.67D-08 BMatP= 3.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.916D-02-0.145D+00 0.467D+00 0.669D+00 Coeff: 0.916D-02-0.145D+00 0.467D+00 0.669D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=4.08D-05 DE=-3.88D-07 OVMax= 5.43D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803481949913 Delta-E= -0.000062005343 Rises=F Damp=F DIIS: error= 9.21D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803481949913 IErMin= 1 ErrMin= 9.21D-06 ErrMax= 9.21D-06 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 3.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=4.08D-05 DE=-6.20D-05 OVMax= 5.33D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803481958928 Delta-E= -0.000000009015 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803481958928 IErMin= 2 ErrMin= 7.49D-06 ErrMax= 7.49D-06 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 3.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D+00 0.643D+00 Coeff: 0.357D+00 0.643D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.91D-05 DE=-9.01D-09 OVMax= 2.11D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803481962343 Delta-E= -0.000000003415 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803481962343 IErMin= 3 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-01 0.279D+00 0.749D+00 Coeff: -0.286D-01 0.279D+00 0.749D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=7.45D-06 DE=-3.41D-09 OVMax= 7.89D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803481963052 Delta-E= -0.000000000710 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803481963052 IErMin= 4 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 2.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-01 0.476D-01 0.164D+00 0.800D+00 Coeff: -0.115D-01 0.476D-01 0.164D+00 0.800D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.59D-08 MaxDP=1.21D-06 DE=-7.10D-10 OVMax= 1.19D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803481963058 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803481963058 IErMin= 5 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 5.81D-12 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-04-0.182D-01-0.326D-01 0.338D+00 0.713D+00 Coeff: -0.682D-04-0.182D-01-0.326D-01 0.338D+00 0.713D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=2.76D-07 DE=-5.91D-12 OVMax= 4.90D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803481963061 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803481963061 IErMin= 6 ErrMin= 2.35D-08 ErrMax= 2.35D-08 EMaxC= 1.00D-01 BMatC= 3.36D-13 BMatP= 5.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.113D-01-0.305D-01-0.153D-01 0.171D+00 0.885D+00 Coeff: 0.130D-02-0.113D-01-0.305D-01-0.153D-01 0.171D+00 0.885D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.87D-09 MaxDP=1.17D-07 DE=-2.39D-12 OVMax= 2.07D-07 SCF Done: E(UB+HF-LYP) = -117.803481963 A.U. after 10 cycles Convg = 0.6871D-08 -V/T = 2.0085 S**2 = 0.9815 KE= 1.168079332666D+02 PE=-4.102899794331D+02 EE= 1.066004863329D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9815, after 0.0519 Leave Link 502 at Tue Mar 17 11:42:28 2009, MaxMem= 157286400 cpu: 14.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:42:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:42:34 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 Tue Mar 17 11:42:41 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 2.18725369D-04-1.61193050D-01 2.22700004D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322759 -0.000375389 -0.000314560 2 6 -0.000937961 0.000143786 -0.000070153 3 6 0.000170312 -0.000112420 0.000191952 4 1 0.000239741 -0.000095379 0.000014169 5 1 -0.000288556 0.000114182 0.000132465 6 1 0.000872213 -0.000424409 -0.000044237 7 1 0.000399903 0.000570354 0.000144879 8 1 -0.000107699 0.000052699 -0.000126191 9 1 -0.000025195 0.000126576 0.000071677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937961 RMS 0.000333870 Leave Link 716 at Tue Mar 17 11:42:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001101327 RMS 0.000285991 Search for a local minimum. Step number 9 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01242002 RMS(Int)= 0.00012885 Iteration 2 RMS(Cart)= 0.00012651 RMS(Int)= 0.00001586 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81787 0.00034 0.00004 0.00000 0.00004 2.81790 R2 2.81798 0.00004 0.00005 0.00000 0.00005 2.81803 R3 2.10713 -0.00004 0.00001 0.00000 0.00001 2.10714 R4 2.10657 0.00014 -0.00006 0.00000 -0.00006 2.10651 R5 2.06470 0.00009 0.00015 0.00000 0.00015 2.06484 R6 2.06416 -0.00029 -0.00017 0.00000 -0.00017 2.06399 R7 2.06495 0.00004 -0.00007 0.00000 -0.00007 2.06489 R8 2.06354 0.00006 -0.00001 0.00000 -0.00001 2.06353 A1 2.02307 -0.00015 -0.00076 0.00000 -0.00076 2.02231 A2 1.90409 -0.00016 -0.00115 0.00000 -0.00115 1.90294 A3 1.91188 0.00028 0.00127 0.00000 0.00127 1.91314 A4 1.91198 0.00024 0.00124 0.00000 0.00124 1.91321 A5 1.90375 -0.00020 -0.00100 0.00000 -0.00100 1.90275 A6 1.79532 0.00001 0.00058 0.00000 0.00058 1.79590 A7 2.09866 0.00087 0.00219 0.00000 0.00219 2.10085 A8 2.10143 0.00024 0.00137 0.00000 0.00137 2.10280 A9 2.07787 -0.00110 -0.00401 0.00000 -0.00401 2.07386 A10 2.10673 0.00004 -0.00088 0.00000 -0.00093 2.10580 A11 2.10360 0.00009 0.00016 0.00000 0.00011 2.10371 A12 2.06847 -0.00014 -0.00036 0.00000 -0.00041 2.06806 D1 0.48263 -0.00002 0.01932 0.00000 0.01932 0.50194 D2 -2.76966 0.00000 0.01431 0.00000 0.01431 -2.75535 D3 2.65007 0.00006 0.01946 0.00000 0.01946 2.66953 D4 -0.60221 0.00008 0.01445 0.00000 0.01445 -0.58776 D5 -1.68019 0.00013 0.02019 0.00000 0.02019 -1.66000 D6 1.35071 0.00016 0.01519 0.00000 0.01519 1.36590 D7 0.47679 0.00001 0.02823 0.00000 0.02823 0.50502 D8 -2.76675 -0.00002 0.01474 0.00000 0.01474 -2.75201 D9 -1.68656 0.00014 0.02933 0.00000 0.02933 -1.65723 D10 1.35309 0.00010 0.01584 0.00000 0.01584 1.36892 D11 2.64382 0.00010 0.02854 0.00000 0.02854 2.67235 D12 -0.59972 0.00007 0.01504 0.00000 0.01505 -0.58467 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.041207 0.001800 NO RMS Displacement 0.012414 0.001200 NO Predicted change in Energy=-2.128132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:42:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008129 -0.008612 0.002114 2 6 0 1.482868 0.005733 0.019678 3 6 0 -0.671733 1.326834 0.003612 4 1 0 -0.355711 -0.598414 -0.878035 5 1 0 -0.386829 -0.603412 0.865472 6 1 0 2.021903 0.834288 0.485362 7 1 0 2.049452 -0.858335 -0.334302 8 1 0 -0.177661 2.194932 -0.439414 9 1 0 -1.701900 1.434031 0.349546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491169 0.000000 3 C 1.491238 2.527425 0.000000 4 H 1.115052 2.133367 2.140970 0.000000 5 H 1.114715 2.140606 2.133032 1.743792 0.000000 6 H 2.250564 1.092668 2.780353 3.092659 2.830805 7 H 2.251409 1.092215 3.506280 2.479519 2.727620 8 H 2.253729 2.785806 1.092691 2.833174 3.094707 9 H 2.251841 3.505938 1.091973 2.729471 2.479267 6 7 8 9 6 H 0.000000 7 H 1.880846 0.000000 8 H 2.746752 3.780677 0.000000 9 H 3.774235 4.449184 1.877428 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000509 0.515660 0.000104 2 6 0 1.263695 -0.276593 -0.016700 3 6 0 -1.263509 -0.275399 0.016753 4 1 0 0.018766 1.210611 0.871913 5 1 0 -0.017145 1.210332 -0.871509 6 1 0 1.286608 -1.270204 -0.470723 7 1 0 2.200927 0.167691 0.325558 8 1 0 -1.293341 -1.268345 0.471881 9 1 0 -2.199984 0.167910 -0.328060 --------------------------------------------------------------------- Rotational constants (GHZ): 37.5034958 9.4222983 8.0587515 Leave Link 202 at Tue Mar 17 11:42:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0744871323 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:42:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:42:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:42:51 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 1.0347 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= -117.830873273327 Leave Link 401 at Tue Mar 17 11:42:53 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -112.042886949735 DIIS: error= 7.53D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -112.042886949735 IErMin= 1 ErrMin= 7.53D-02 ErrMax= 7.53D-02 EMaxC= 1.00D-01 BMatC= 2.87D+00 BMatP= 2.87D+00 IDIUse=3 WtCom= 2.47D-01 WtEn= 7.53D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.35D-02 MaxDP=8.00D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.620875691110 Delta-E= -5.577988741375 Rises=F Damp=F DIIS: error= 3.54D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.620875691110 IErMin= 2 ErrMin= 3.54D-02 ErrMax= 3.54D-02 EMaxC= 1.00D-01 BMatC= 4.60D-01 BMatP= 2.87D+00 IDIUse=3 WtCom= 6.46D-01 WtEn= 3.54D-01 Coeff-Com: 0.138D+00 0.862D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.888D-01 0.911D+00 Gap= 0.045 Goal= None Shift= 0.000 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.93D-03 MaxDP=1.42D-01 DE=-5.58D+00 OVMax= 2.26D-01 Cycle 3 Pass 0 IDiag 1: E= -117.594675199577 Delta-E= 0.026200491533 Rises=F Damp=F DIIS: error= 4.25D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.620875691110 IErMin= 2 ErrMin= 3.54D-02 ErrMax= 4.25D-02 EMaxC= 1.00D-01 BMatC= 5.88D-01 BMatP= 4.60D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.542D+00 0.458D+00 Coeff: 0.000D+00 0.542D+00 0.458D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.31D-03 MaxDP=6.92D-02 DE= 2.62D-02 OVMax= 9.81D-02 Cycle 4 Pass 0 IDiag 1: E= -117.764079108086 Delta-E= -0.169403908509 Rises=F Damp=F DIIS: error= 6.38D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.764079108086 IErMin= 4 ErrMin= 6.38D-03 ErrMax= 6.38D-03 EMaxC= 1.00D-01 BMatC= 3.97D-03 BMatP= 4.60D-01 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.38D-02 Coeff-Com: -0.956D-03 0.160D+00 0.134D+00 0.707D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.895D-03 0.150D+00 0.125D+00 0.725D+00 Gap= 0.064 Goal= None Shift= 0.000 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.28D-03 MaxDP=6.13D-02 DE=-1.69D-01 OVMax= 2.17D-01 Cycle 5 Pass 0 IDiag 1: E= -117.767046273879 Delta-E= -0.002967165793 Rises=F Damp=F DIIS: error= 1.65D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.767046273879 IErMin= 4 ErrMin= 6.38D-03 ErrMax= 1.65D-02 EMaxC= 1.00D-01 BMatC= 2.00D-02 BMatP= 3.97D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.153D+00 0.847D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.153D+00 0.847D+00 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.38D-03 MaxDP=9.88D-02 DE=-2.97D-03 OVMax= 3.78D-01 Cycle 6 Pass 0 IDiag 1: E= -117.736323559668 Delta-E= 0.030722714211 Rises=F Damp=F DIIS: error= 3.50D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -117.767046273879 IErMin= 4 ErrMin= 6.38D-03 ErrMax= 3.50D-02 EMaxC= 1.00D-01 BMatC= 1.41D-01 BMatP= 3.97D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.737D+00 0.263D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.737D+00 0.263D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.45D-03 MaxDP=8.16D-02 DE= 3.07D-02 OVMax= 3.19D-01 Cycle 7 Pass 0 IDiag 1: E= -117.794235451954 Delta-E= -0.057911892286 Rises=F Damp=F DIIS: error= 6.37D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.794235451954 IErMin= 7 ErrMin= 6.37D-03 ErrMax= 6.37D-03 EMaxC= 1.00D-01 BMatC= 3.15D-03 BMatP= 3.97D-03 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.37D-02 Coeff-Com: -0.744D-03 0.126D+00 0.103D+00 0.761D+00 0.145D+00-0.184D-01 Coeff-Com: -0.116D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.697D-03 0.118D+00 0.962D-01 0.713D+00 0.136D+00-0.173D-01 Coeff: -0.445D-01 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.34D-03 MaxDP=5.11D-02 DE=-5.79D-02 OVMax= 2.39D-01 Cycle 8 Pass 0 IDiag 1: E= -117.774257860675 Delta-E= 0.019977591279 Rises=F Damp=F DIIS: error= 6.18D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.794235451954 IErMin= 8 ErrMin= 6.18D-03 ErrMax= 6.18D-03 EMaxC= 1.00D-01 BMatC= 2.72D-03 BMatP= 3.15D-03 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.18D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.107D-03 0.952D-01 0.702D-01 0.792D+00-0.392D+00-0.199D+00 Coeff-Com: -0.607D+00 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.107D-03 0.952D-01 0.702D-01 0.792D+00-0.392D+00-0.199D+00 Coeff: -0.607D+00 0.124D+01 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=3.41D-03 MaxDP=6.66D-02 DE= 2.00D-02 OVMax= 2.45D-01 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Cycle 9 Pass 1 IDiag 1: E= -117.761739218924 Delta-E= 0.012518641750 Rises=F Damp=F DIIS: error= 2.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.761739218924 IErMin= 1 ErrMin= 2.46D-03 ErrMax= 2.46D-03 EMaxC= 1.00D-01 BMatC= 6.37D-04 BMatP= 6.37D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=3.41D-03 MaxDP=6.66D-02 DE= 1.25D-02 OVMax= 1.35D-01 Cycle 10 Pass 1 IDiag 1: E= -117.757059594685 Delta-E= 0.004679624240 Rises=F Damp=F DIIS: error= 1.36D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.761739218924 IErMin= 1 ErrMin= 2.46D-03 ErrMax= 1.36D-02 EMaxC= 1.00D-01 BMatC= 1.78D-02 BMatP= 6.37D-04 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.883D+00 0.117D+00 Coeff: 0.883D+00 0.117D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 RMSDP=1.07D-03 MaxDP=2.54D-02 DE= 4.68D-03 OVMax= 8.95D-02 Cycle 11 Pass 1 IDiag 1: E= -117.763795698114 Delta-E= -0.006736103430 Rises=F Damp=F DIIS: error= 3.01D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.763795698114 IErMin= 1 ErrMin= 2.46D-03 ErrMax= 3.01D-03 EMaxC= 1.00D-01 BMatC= 6.37D-04 BMatP= 6.37D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.01D-02 Coeff-Com: 0.704D+00 0.954D-01 0.201D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.683D+00 0.925D-01 0.225D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.058 Goal= None Shift= 0.000 RMSDP=5.33D-04 MaxDP=1.06D-02 DE=-6.74D-03 OVMax= 3.89D-02 Cycle 12 Pass 1 IDiag 1: E= -117.765470305348 Delta-E= -0.001674607234 Rises=F Damp=F DIIS: error= 3.98D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.765470305348 IErMin= 1 ErrMin= 2.46D-03 ErrMax= 3.98D-03 EMaxC= 1.00D-01 BMatC= 9.66D-04 BMatP= 6.37D-04 IDIUse=3 WtCom= 1.37D-01 WtEn= 8.63D-01 Coeff-Com: 0.722D+00 0.487D-01 0.182D+01-0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.988D-01 0.666D-02 0.249D+00 0.646D+00 Gap= 0.063 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.12D-03 MaxDP=3.95D-02 DE=-1.67D-03 OVMax= 1.55D-01 Cycle 13 Pass 1 IDiag 1: E= -117.775686040779 Delta-E= -0.010215735431 Rises=F Damp=F DIIS: error= 7.12D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.775686040779 IErMin= 1 ErrMin= 2.46D-03 ErrMax= 7.12D-03 EMaxC= 1.00D-01 BMatC= 2.97D-03 BMatP= 6.37D-04 IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01 Coeff-Com: 0.713D+00 0.136D+00 0.421D+00 0.181D+00-0.451D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.755D-01 0.145D-01 0.446D-01 0.192D-01 0.846D+00 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.70D-03 MaxDP=4.84D-02 DE=-1.02D-02 OVMax= 2.07D-01 Cycle 14 Pass 1 IDiag 1: E= -117.791790252966 Delta-E= -0.016104212188 Rises=F Damp=F DIIS: error= 7.64D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.791790252966 IErMin= 1 ErrMin= 2.46D-03 ErrMax= 7.64D-03 EMaxC= 1.00D-01 BMatC= 3.81D-03 BMatP= 6.37D-04 IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01 Coeff-Com: 0.690D+00 0.243D-01 0.133D+01-0.822D+00-0.291D-01-0.197D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.731D-01 0.257D-02 0.141D+00-0.871D-01-0.309D-02 0.873D+00 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=1.83D-03 MaxDP=3.38D-02 DE=-1.61D-02 OVMax= 1.50D-01 Cycle 15 Pass 1 IDiag 1: E= -117.799651699395 Delta-E= -0.007861446428 Rises=F Damp=F DIIS: error= 5.27D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.799651699395 IErMin= 1 ErrMin= 2.46D-03 ErrMax= 5.27D-03 EMaxC= 1.00D-01 BMatC= 3.49D-03 BMatP= 6.37D-04 IDIUse=3 WtCom= 1.21D-01 WtEn= 8.79D-01 Coeff-Com: 0.694D+00 0.141D-01 0.150D+01-0.102D+01 0.411D-01-0.211D+00 Coeff-Com: -0.131D-01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.841D-01 0.171D-02 0.181D+00-0.124D+00 0.498D-02-0.256D-01 Coeff: 0.877D+00 Gap= 0.141 Goal= None Shift= 0.000 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=9.83D-04 MaxDP=2.24D-02 DE=-7.86D-03 OVMax= 7.45D-02 Cycle 16 Pass 1 IDiag 1: E= -117.801299320746 Delta-E= -0.001647621351 Rises=F Damp=F DIIS: error= 3.97D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.801299320746 IErMin= 1 ErrMin= 2.46D-03 ErrMax= 3.97D-03 EMaxC= 1.00D-01 BMatC= 3.89D-03 BMatP= 6.37D-04 IDIUse=3 WtCom= 1.37D-01 WtEn= 8.63D-01 Coeff-Com: 0.410D+00-0.438D-01 0.870D+00-0.277D+00 0.354D-01-0.652D+00 Coeff-Com: 0.275D+00 0.381D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.562D-01-0.600D-02 0.119D+00-0.379D-01 0.485D-02-0.892D-01 Coeff: 0.377D-01 0.915D+00 Gap= 0.118 Goal= None Shift= 0.000 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=8.86D-04 MaxDP=1.96D-02 DE=-1.65D-03 OVMax= 5.32D-02 Cycle 17 Pass 1 IDiag 1: E= -117.801726419031 Delta-E= -0.000427098285 Rises=F Damp=F DIIS: error= 3.82D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -117.801726419031 IErMin= 1 ErrMin= 2.46D-03 ErrMax= 3.82D-03 EMaxC= 1.00D-01 BMatC= 4.62D-03 BMatP= 6.37D-04 IDIUse=3 WtCom= 1.39D-01 WtEn= 8.61D-01 Coeff-Com: 0.310D+00-0.876D-01 0.176D+01-0.175D+01 0.704D+00-0.615D+00 Coeff-Com: -0.422D+00 0.564D+00 0.538D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.409D+00 0.591D+00 Coeff: 0.431D-01-0.122D-01 0.245D+00-0.244D+00 0.981D-01-0.857D-01 Coeff: -0.587D-01 0.431D+00 0.583D+00 Gap= 0.144 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.62D-04 MaxDP=1.36D-02 DE=-4.27D-04 OVMax= 3.04D-02 Cycle 18 Pass 1 IDiag 1: E= -117.803125678896 Delta-E= -0.001399259866 Rises=F Damp=F DIIS: error= 1.46D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -117.803125678896 IErMin=10 ErrMin= 1.46D-03 ErrMax= 1.46D-03 EMaxC= 1.00D-01 BMatC= 4.47D-04 BMatP= 6.37D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Coeff-Com: 0.107D+00-0.213D-01 0.776D+00-0.864D+00 0.349D+00 0.496D-01 Coeff-Com: -0.562D+00-0.739D+00 0.165D+00 0.174D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.105D+00-0.210D-01 0.764D+00-0.852D+00 0.344D+00 0.489D-01 Coeff: -0.554D+00-0.728D+00 0.162D+00 0.173D+01 Gap= 0.126 Goal= None Shift= 0.000 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=6.20D-03 DE=-1.40D-03 OVMax= 1.84D-02 Cycle 19 Pass 1 IDiag 1: E= -117.802845778849 Delta-E= 0.000279900048 Rises=F Damp=F DIIS: error= 1.76D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -117.803125678896 IErMin=10 ErrMin= 1.46D-03 ErrMax= 1.76D-03 EMaxC= 1.00D-01 BMatC= 4.21D-04 BMatP= 4.47D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.577D-01-0.406D-01 0.955D+00-0.118D+01 0.504D+00 0.800D-01 Coeff-Com: -0.662D+00-0.804D+00 0.241D+00 0.201D+01-0.153D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.577D-01-0.406D-01 0.955D+00-0.118D+01 0.504D+00 0.800D-01 Coeff: -0.662D+00-0.804D+00 0.241D+00 0.201D+01-0.153D+00 Gap= 0.137 Goal= None Shift= 0.000 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=3.09D-04 MaxDP=5.31D-03 DE= 2.80D-04 OVMax= 2.02D-02 Cycle 20 Pass 1 IDiag 1: E= -117.803277995206 Delta-E= -0.000432216357 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -117.803277995206 IErMin=12 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 4.21D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: -0.285D-01-0.163D-01 0.281D+00-0.369D+00 0.192D+00 0.793D-01 Coeff-Com: -0.206D+00-0.292D+00 0.655D-01 0.642D+00-0.152D+01 0.218D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.282D-01-0.161D-01 0.278D+00-0.365D+00 0.190D+00 0.785D-01 Coeff: -0.204D+00-0.289D+00 0.648D-01 0.635D+00-0.151D+01 0.216D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.23D-04 MaxDP=7.14D-03 DE=-4.32D-04 OVMax= 2.68D-02 Cycle 21 Pass 1 IDiag 1: E= -117.803502897930 Delta-E= -0.000224902725 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -117.803502897930 IErMin=13 ErrMin= 3.16D-05 ErrMax= 3.16D-05 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 1.62D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02-0.303D-02 0.492D-01-0.480D-01 0.157D-01-0.250D-02 Coeff-Com: 0.213D-01 0.170D-01-0.266D-01-0.112D+00-0.345D+00 0.622D+00 Coeff-Com: 0.813D+00 Coeff: -0.105D-02-0.303D-02 0.492D-01-0.480D-01 0.157D-01-0.250D-02 Coeff: 0.213D-01 0.170D-01-0.266D-01-0.112D+00-0.345D+00 0.622D+00 Coeff: 0.813D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=5.14D-04 DE=-2.25D-04 OVMax= 1.88D-03 Cycle 22 Pass 1 IDiag 1: E= -117.803502472963 Delta-E= 0.000000424967 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -117.803502897930 IErMin=13 ErrMin= 3.16D-05 ErrMax= 6.12D-05 EMaxC= 1.00D-01 BMatC= 4.94D-07 BMatP= 3.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-02-0.580D-05-0.152D-01 0.184D-01-0.605D-02-0.101D-02 Coeff-Com: 0.176D-01 0.187D-01-0.112D-01-0.658D-01-0.666D-01 0.898D-01 Coeff-Com: 0.286D+00 0.739D+00 Coeff: -0.415D-02-0.580D-05-0.152D-01 0.184D-01-0.605D-02-0.101D-02 Coeff: 0.176D-01 0.187D-01-0.112D-01-0.658D-01-0.666D-01 0.898D-01 Coeff: 0.286D+00 0.739D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.59D-05 MaxDP=5.98D-04 DE= 4.25D-07 OVMax= 2.22D-03 Cycle 23 Pass 1 IDiag 1: E= -117.803502740387 Delta-E= -0.000000267423 Rises=F Damp=F DIIS: error= 4.55D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -117.803502897930 IErMin=13 ErrMin= 3.16D-05 ErrMax= 4.55D-05 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 3.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02 0.284D-03-0.227D-02 0.247D-02-0.263D-02-0.141D-02 Coeff-Com: 0.159D-02 0.234D-02-0.723D-05-0.199D-02 0.445D-01-0.427D-01 Coeff-Com: -0.347D-01 0.176D+00 0.857D+00 Coeff: 0.148D-02 0.284D-03-0.227D-02 0.247D-02-0.263D-02-0.141D-02 Coeff: 0.159D-02 0.234D-02-0.723D-05-0.199D-02 0.445D-01-0.427D-01 Coeff: -0.347D-01 0.176D+00 0.857D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=2.85D-04 DE=-2.67D-07 OVMax= 1.06D-03 Cycle 24 Pass 1 IDiag 1: E= -117.803503056822 Delta-E= -0.000000316436 Rises=F Damp=F DIIS: error= 5.18D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -117.803503056822 IErMin=16 ErrMin= 5.18D-06 ErrMax= 5.18D-06 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 2.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03 0.707D-04-0.703D-04 0.186D-03-0.466D-03 0.117D-03 Coeff-Com: 0.197D-03 0.662D-04 0.630D-04 0.446D-03 0.503D-02-0.894D-02 Coeff-Com: -0.135D-01-0.723D-02 0.981D-01 0.926D+00 Coeff: 0.283D-03 0.707D-04-0.703D-04 0.186D-03-0.466D-03 0.117D-03 Coeff: 0.197D-03 0.662D-04 0.630D-04 0.446D-03 0.503D-02-0.894D-02 Coeff: -0.135D-01-0.723D-02 0.981D-01 0.926D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.72D-07 MaxDP=1.63D-05 DE=-3.16D-07 OVMax= 6.03D-05 Cycle 25 Pass 1 IDiag 1: E= -117.803503060114 Delta-E= -0.000000003292 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -117.803503060114 IErMin=17 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 6.06D-10 BMatP= 3.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-04-0.954D-05 0.101D-03-0.119D-03 0.103D-03 0.104D-03 Coeff-Com: -0.196D-04-0.208D-05 0.179D-04-0.644D-04-0.193D-02 0.961D-04 Coeff-Com: 0.155D-03-0.977D-02-0.165D-01 0.140D+00 0.888D+00 Coeff: -0.657D-04-0.954D-05 0.101D-03-0.119D-03 0.103D-03 0.104D-03 Coeff: -0.196D-04-0.208D-05 0.179D-04-0.644D-04-0.193D-02 0.961D-04 Coeff: 0.155D-03-0.977D-02-0.165D-01 0.140D+00 0.888D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.13D-07 MaxDP=1.37D-05 DE=-3.29D-09 OVMax= 5.08D-05 Cycle 26 Pass 1 IDiag 1: E= -117.803503060827 Delta-E= -0.000000000713 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -117.803503060827 IErMin=18 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 9.17D-12 BMatP= 6.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-04-0.954D-05 0.647D-04-0.852D-04 0.783D-04-0.152D-04 Coeff-Com: -0.544D-04 0.311D-05 0.388D-04 0.359D-04-0.544D-03 0.594D-03 Coeff-Com: 0.483D-03-0.247D-02-0.101D-01-0.486D-01 0.197D+00 0.864D+00 Coeff: -0.222D-04-0.954D-05 0.647D-04-0.852D-04 0.783D-04-0.152D-04 Coeff: -0.544D-04 0.311D-05 0.388D-04 0.359D-04-0.544D-03 0.594D-03 Coeff: 0.483D-03-0.247D-02-0.101D-01-0.486D-01 0.197D+00 0.864D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=9.25D-07 DE=-7.13D-10 OVMax= 3.43D-06 Cycle 27 Pass 1 IDiag 1: E= -117.803503060837 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -117.803503060837 IErMin=19 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 9.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.876D-06 0.450D-06-0.113D-04 0.162D-04-0.493D-05-0.215D-05 Coeff-Com: -0.816D-05-0.180D-04 0.357D-05 0.512D-04 0.589D-04 0.216D-04 Coeff-Com: -0.153D-03-0.190D-03-0.637D-03-0.357D-02-0.600D-02 0.628D-01 Coeff-Com: 0.948D+00 Coeff: 0.876D-06 0.450D-06-0.113D-04 0.162D-04-0.493D-05-0.215D-05 Coeff: -0.816D-05-0.180D-04 0.357D-05 0.512D-04 0.589D-04 0.216D-04 Coeff: -0.153D-03-0.190D-03-0.637D-03-0.357D-02-0.600D-02 0.628D-01 Coeff: 0.948D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.84D-08 MaxDP=6.41D-07 DE=-9.58D-12 OVMax= 2.39D-06 Cycle 28 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -117.803503060838 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -117.803503060838 IErMin=20 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 2.42D-14 BMatP= 1.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-3.80D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-3.86D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.88D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.99D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.00D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.294D-06-0.106D-05-0.774D-07 0.935D-06 0.204D-05 0.105D-04 Coeff-Com: -0.169D-04-0.646D-05 0.145D-03 0.311D-03 0.112D-02-0.854D-02 Coeff-Com: -0.370D-01 0.456D-01 0.998D+00 Coeff: -0.294D-06-0.106D-05-0.774D-07 0.935D-06 0.204D-05 0.105D-04 Coeff: -0.169D-04-0.646D-05 0.145D-03 0.311D-03 0.112D-02-0.854D-02 Coeff: -0.370D-01 0.456D-01 0.998D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.78D-09 MaxDP=8.44D-08 DE=-1.56D-12 OVMax= 3.13D-07 SCF Done: E(UB+HF-LYP) = -117.803503061 A.U. after 28 cycles Convg = 0.4776D-08 -V/T = 2.0085 S**2 = 0.9811 KE= 1.168079239936D+02 PE=-4.102824946254D+02 EE= 1.065965804386D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9811, after 0.0518 Leave Link 502 at Tue Mar 17 11:43:38 2009, MaxMem= 157286400 cpu: 43.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:43:40 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 Tue Mar 17 11:43:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 11:43:48 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.06472478D-04 1.62462715D-01-2.20372406D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373732 -0.000505280 -0.000208301 2 6 -0.000556029 0.000155545 0.000078125 3 6 0.000126177 -0.000130381 -0.000058595 4 1 0.000177903 0.000022322 0.000014547 5 1 -0.000147825 0.000093898 0.000122163 6 1 0.000564981 -0.000260210 -0.000037895 7 1 0.000271867 0.000380039 0.000027021 8 1 -0.000038926 0.000098505 -0.000065025 9 1 -0.000024417 0.000145560 0.000127960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564981 RMS 0.000239843 Leave Link 716 at Tue Mar 17 11:43:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000709729 RMS 0.000198577 Search for a local minimum. Step number 10 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01240868 RMS(Int)= 0.00012870 Iteration 2 RMS(Cart)= 0.00012626 RMS(Int)= 0.00001588 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81790 0.00028 0.00004 0.00000 0.00004 2.81794 R2 2.81803 0.00007 0.00005 0.00000 0.00005 2.81808 R3 2.10714 -0.00008 0.00001 0.00000 0.00001 2.10716 R4 2.10651 0.00009 -0.00006 0.00000 -0.00006 2.10644 R5 2.06484 0.00007 0.00015 0.00000 0.00015 2.06499 R6 2.06399 -0.00017 -0.00017 0.00000 -0.00017 2.06382 R7 2.06489 0.00009 -0.00007 0.00000 -0.00007 2.06482 R8 2.06353 0.00008 -0.00001 0.00000 -0.00001 2.06352 A1 2.02231 -0.00029 -0.00076 0.00000 -0.00076 2.02154 A2 1.90294 -0.00002 -0.00115 0.00000 -0.00115 1.90179 A3 1.91314 0.00020 0.00127 0.00000 0.00127 1.91441 A4 1.91321 0.00017 0.00124 0.00000 0.00124 1.91445 A5 1.90275 -0.00004 -0.00100 0.00000 -0.00100 1.90174 A6 1.79590 0.00003 0.00058 0.00000 0.00058 1.79648 A7 2.10085 0.00056 0.00219 0.00000 0.00218 2.10303 A8 2.10280 0.00016 0.00137 0.00000 0.00136 2.10416 A9 2.07386 -0.00071 -0.00401 0.00000 -0.00402 2.06984 A10 2.10580 0.00002 -0.00093 0.00000 -0.00099 2.10481 A11 2.10371 0.00012 0.00011 0.00000 0.00006 2.10377 A12 2.06806 -0.00013 -0.00041 0.00000 -0.00047 2.06759 D1 0.50194 0.00000 0.01932 0.00000 0.01932 0.52126 D2 -2.75535 0.00006 0.01431 0.00000 0.01431 -2.74104 D3 2.66953 -0.00001 0.01946 0.00000 0.01946 2.68899 D4 -0.58776 0.00005 0.01445 0.00000 0.01445 -0.57331 D5 -1.66000 0.00011 0.02019 0.00000 0.02019 -1.63980 D6 1.36590 0.00017 0.01519 0.00000 0.01519 1.38109 D7 0.50502 -0.00001 0.02823 0.00000 0.02823 0.53324 D8 -2.75201 0.00004 0.01474 0.00000 0.01474 -2.73727 D9 -1.65723 0.00010 0.02933 0.00000 0.02933 -1.62790 D10 1.36892 0.00015 0.01584 0.00000 0.01584 1.38477 D11 2.67235 0.00000 0.02854 0.00000 0.02854 2.70089 D12 -0.58467 0.00006 0.01505 0.00000 0.01505 -0.56962 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.040770 0.001800 NO RMS Displacement 0.012403 0.001200 NO Predicted change in Energy=-1.408574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:43:53 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 -0.008198 -0.008043 0.002300 2 6 0 1.482797 0.006406 0.021540 3 6 0 -0.670907 1.327878 0.004222 4 1 0 -0.353534 -0.597465 -0.878995 5 1 0 -0.389145 -0.602583 0.864806 6 1 0 2.023239 0.824600 0.503796 7 1 0 2.051177 -0.851277 -0.344604 8 1 0 -0.186425 2.189708 -0.460989 9 1 0 -1.696742 1.437821 0.361956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491189 0.000000 3 C 1.491265 2.526862 0.000000 4 H 1.115059 2.132542 2.141902 0.000000 5 H 1.114682 2.141525 2.132293 1.744172 0.000000 6 H 2.252006 1.092745 2.785909 3.095712 2.826089 7 H 2.252201 1.092124 3.504303 2.476414 2.734902 8 H 2.253111 2.790330 1.092655 2.823293 3.097695 9 H 2.251901 3.503470 1.091970 2.736157 2.475059 6 7 8 9 6 H 0.000000 7 H 1.878597 0.000000 8 H 2.770730 3.777299 0.000000 9 H 3.772853 4.448156 1.877134 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000234 0.515696 0.000468 2 6 0 1.263434 -0.276549 -0.017388 3 6 0 -1.263206 -0.276356 0.016092 4 1 0 0.019727 1.209172 0.873433 5 1 0 -0.019104 1.211321 -0.870306 6 1 0 1.293171 -1.262265 -0.488101 7 1 0 2.198729 0.161588 0.337570 8 1 0 -1.297924 -1.258678 0.493307 9 1 0 -2.197374 0.162117 -0.340938 --------------------------------------------------------------------- Rotational constants (GHZ): 37.4716927 9.4142818 8.0655346 Leave Link 202 at Tue Mar 17 11:43:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0708802992 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:43:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:43:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:44:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9812 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= -117.830871168926 Leave Link 401 at Tue Mar 17 11:44:03 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.803331631892 DIIS: error= 6.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803331631892 IErMin= 1 ErrMin= 6.71D-04 ErrMax= 6.71D-04 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=4.72D-03 OVMax= 5.78D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803449691345 Delta-E= -0.000118059453 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803449691345 IErMin= 2 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 5.71D-06 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.87D-05 MaxDP=6.93D-04 DE=-1.18D-04 OVMax= 2.02D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803456453862 Delta-E= -0.000006762517 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803456453862 IErMin= 3 ErrMin= 3.88D-05 ErrMax= 3.88D-05 EMaxC= 1.00D-01 BMatC= 3.60D-07 BMatP= 5.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-01-0.298D+00 0.128D+01 Coeff: 0.132D-01-0.298D+00 0.128D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=2.92D-04 DE=-6.76D-06 OVMax= 5.87D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803456840816 Delta-E= -0.000000386954 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803456840816 IErMin= 4 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 7.48D-08 BMatP= 3.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.972D-02-0.157D+00 0.509D+00 0.639D+00 Coeff: 0.972D-02-0.157D+00 0.509D+00 0.639D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=4.44D-05 DE=-3.87D-07 OVMax= 6.10D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803516954575 Delta-E= -0.000060113759 Rises=F Damp=F DIIS: error= 8.96D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803516954575 IErMin= 1 ErrMin= 8.96D-06 ErrMax= 8.96D-06 EMaxC= 1.00D-01 BMatC= 3.52D-08 BMatP= 3.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=4.44D-05 DE=-6.01D-05 OVMax= 5.37D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803516963565 Delta-E= -0.000000008990 Rises=F Damp=F DIIS: error= 7.16D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803516963565 IErMin= 2 ErrMin= 7.16D-06 ErrMax= 7.16D-06 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 3.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D+00 0.649D+00 Coeff: 0.351D+00 0.649D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.89D-05 DE=-8.99D-09 OVMax= 2.10D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803516966754 Delta-E= -0.000000003189 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803516966754 IErMin= 3 ErrMin= 2.97D-06 ErrMax= 2.97D-06 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-01 0.285D+00 0.744D+00 Coeff: -0.295D-01 0.285D+00 0.744D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=7.63D-06 DE=-3.19D-09 OVMax= 7.97D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803516967467 Delta-E= -0.000000000713 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803516967467 IErMin= 4 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 2.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.453D-01 0.156D+00 0.810D+00 Coeff: -0.116D-01 0.453D-01 0.156D+00 0.810D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.76D-08 MaxDP=1.29D-06 DE=-7.13D-10 OVMax= 1.29D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803516967473 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803516967473 IErMin= 5 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 6.35D-12 BMatP= 1.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-04-0.195D-01-0.336D-01 0.350D+00 0.704D+00 Coeff: -0.777D-04-0.195D-01-0.336D-01 0.350D+00 0.704D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=2.78D-07 DE=-5.68D-12 OVMax= 5.51D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803516967475 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.90D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803516967475 IErMin= 6 ErrMin= 1.90D-08 ErrMax= 1.90D-08 EMaxC= 1.00D-01 BMatC= 3.30D-13 BMatP= 6.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.113D-01-0.300D-01-0.197D-01 0.160D+00 0.900D+00 Coeff: 0.136D-02-0.113D-01-0.300D-01-0.197D-01 0.160D+00 0.900D+00 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.18D-09 MaxDP=1.25D-07 DE=-2.25D-12 OVMax= 2.31D-07 SCF Done: E(UB+HF-LYP) = -117.803516967 A.U. after 10 cycles Convg = 0.7176D-08 -V/T = 2.0085 S**2 = 0.9808 KE= 1.168079362861D+02 PE=-4.102749624745D+02 EE= 1.065926289218D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9808, after 0.0517 Leave Link 502 at Tue Mar 17 11:44:20 2009, MaxMem= 157286400 cpu: 14.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:44:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:44:23 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 Tue Mar 17 11:44:30 2009, MaxMem= 157286400 cpu: 4.9 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-4.55757986D-04 1.63813948D-01 1.73870071D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000431593 -0.000650691 -0.000100605 2 6 -0.000173191 0.000164981 0.000231875 3 6 0.000075054 -0.000153268 -0.000318552 4 1 0.000114550 0.000145260 0.000016802 5 1 -0.000002404 0.000072529 0.000114563 6 1 0.000259756 -0.000092752 -0.000029598 7 1 0.000145354 0.000194051 -0.000099703 8 1 0.000035386 0.000151622 -0.000001222 9 1 -0.000022911 0.000168267 0.000186440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650691 RMS 0.000206181 Leave Link 716 at Tue Mar 17 11:44:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000448445 RMS 0.000150280 Search for a local minimum. Step number 11 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.819 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01239704 RMS(Int)= 0.00012855 Iteration 2 RMS(Cart)= 0.00012601 RMS(Int)= 0.00001590 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81794 0.00024 0.00004 0.00000 0.00004 2.81798 R2 2.81808 0.00011 0.00005 0.00000 0.00005 2.81813 R3 2.10716 -0.00013 0.00001 0.00000 0.00001 2.10717 R4 2.10644 0.00005 -0.00006 0.00000 -0.00006 2.10638 R5 2.06499 0.00005 0.00015 0.00000 0.00015 2.06513 R6 2.06382 -0.00004 -0.00017 0.00000 -0.00017 2.06365 R7 2.06482 0.00014 -0.00007 0.00000 -0.00007 2.06475 R8 2.06352 0.00010 -0.00001 0.00000 -0.00001 2.06352 A1 2.02154 -0.00045 -0.00076 0.00000 -0.00076 2.02078 A2 1.90179 0.00012 -0.00115 0.00000 -0.00115 1.90064 A3 1.91441 0.00012 0.00127 0.00000 0.00127 1.91568 A4 1.91445 0.00009 0.00124 0.00000 0.00123 1.91568 A5 1.90174 0.00013 -0.00100 0.00000 -0.00100 1.90074 A6 1.79648 0.00004 0.00058 0.00000 0.00058 1.79706 A7 2.10303 0.00024 0.00218 0.00000 0.00218 2.10520 A8 2.10416 0.00009 0.00136 0.00000 0.00136 2.10552 A9 2.06984 -0.00032 -0.00402 0.00000 -0.00402 2.06581 A10 2.10481 0.00000 -0.00099 0.00000 -0.00104 2.10377 A11 2.10377 0.00014 0.00006 0.00000 0.00001 2.10378 A12 2.06759 -0.00012 -0.00047 0.00000 -0.00052 2.06708 D1 0.52126 0.00002 0.01932 0.00000 0.01931 0.54057 D2 -2.74104 0.00013 0.01431 0.00000 0.01431 -2.72673 D3 2.68899 -0.00010 0.01946 0.00000 0.01946 2.70845 D4 -0.57331 0.00001 0.01445 0.00000 0.01445 -0.55886 D5 -1.63980 0.00008 0.02019 0.00000 0.02019 -1.61961 D6 1.38109 0.00019 0.01519 0.00000 0.01519 1.39627 D7 0.53324 -0.00005 0.02823 0.00000 0.02822 0.56147 D8 -2.73727 0.00010 0.01474 0.00000 0.01474 -2.72253 D9 -1.62790 0.00006 0.02933 0.00000 0.02933 -1.59858 D10 1.38477 0.00021 0.01584 0.00000 0.01584 1.40061 D11 2.70089 -0.00011 0.02854 0.00000 0.02853 2.72942 D12 -0.56962 0.00004 0.01505 0.00000 0.01505 -0.55457 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.040314 0.001800 NO RMS Displacement 0.012391 0.001200 NO Predicted change in Energy=-6.408362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:44:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008237 -0.007422 0.002470 2 6 0 1.482753 0.007084 0.023428 3 6 0 -0.670010 1.328994 0.004777 4 1 0 -0.351319 -0.596468 -0.879963 5 1 0 -0.391471 -0.601672 0.864121 6 1 0 2.024579 0.814601 0.522026 7 1 0 2.052930 -0.844051 -0.354735 8 1 0 -0.195588 2.184257 -0.482322 9 1 0 -1.691376 1.441722 0.374230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491208 0.000000 3 C 1.491293 2.526298 0.000000 4 H 1.115065 2.131715 2.142832 0.000000 5 H 1.114649 2.142443 2.131554 1.744554 0.000000 6 H 2.253442 1.092822 2.791586 3.098642 2.821375 7 H 2.252988 1.092034 3.502253 2.473374 2.742162 8 H 2.252460 2.795120 1.092620 2.813325 3.100432 9 H 2.251928 3.500907 1.091967 2.742804 2.470872 6 7 8 9 6 H 0.000000 7 H 1.876337 0.000000 8 H 2.795320 3.773958 0.000000 9 H 3.771399 4.447019 1.876811 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000041 0.515709 0.000813 2 6 0 1.263182 -0.276513 -0.018035 3 6 0 -1.262894 -0.277349 0.015429 4 1 0 0.020666 1.207752 0.874894 5 1 0 -0.021058 1.212241 -0.869155 6 1 0 1.299908 -1.254073 -0.505155 7 1 0 2.196434 0.155336 0.349507 8 1 0 -1.302812 -1.248526 0.514468 9 1 0 -2.194618 0.156184 -0.353803 --------------------------------------------------------------------- Rotational constants (GHZ): 37.4402234 9.4059579 8.0724906 Leave Link 202 at Tue Mar 17 11:44:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0672659611 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:44:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:44:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:44:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9809 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.830866724232 Leave Link 401 at Tue Mar 17 11:44:45 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.803339394794 DIIS: error= 6.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803339394794 IErMin= 1 ErrMin= 6.63D-04 ErrMax= 6.63D-04 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.157 Goal= None Shift= 0.000 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=4.67D-03 OVMax= 5.77D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803457448279 Delta-E= -0.000118053486 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803457448279 IErMin= 2 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 5.72D-06 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.86D-05 MaxDP=6.85D-04 DE=-1.18D-04 OVMax= 1.99D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803464222640 Delta-E= -0.000006774361 Rises=F Damp=F DIIS: error= 3.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803464222640 IErMin= 3 ErrMin= 3.88D-05 ErrMax= 3.88D-05 EMaxC= 1.00D-01 BMatC= 3.65D-07 BMatP= 5.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01-0.292D+00 0.128D+01 Coeff: 0.125D-01-0.292D+00 0.128D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=2.87D-04 DE=-6.77D-06 OVMax= 5.79D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803464608891 Delta-E= -0.000000386250 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803464608891 IErMin= 4 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 8.56D-08 BMatP= 3.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.997D-02-0.162D+00 0.527D+00 0.626D+00 Coeff: 0.997D-02-0.162D+00 0.527D+00 0.626D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=4.63D-05 DE=-3.86D-07 OVMax= 6.40D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803523191856 Delta-E= -0.000058582966 Rises=F Damp=F DIIS: error= 8.68D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803523191856 IErMin= 1 ErrMin= 8.68D-06 ErrMax= 8.68D-06 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 3.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=4.63D-05 DE=-5.86D-05 OVMax= 5.33D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803523200668 Delta-E= -0.000000008812 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803523200668 IErMin= 2 ErrMin= 6.91D-06 ErrMax= 6.91D-06 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 3.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D+00 0.653D+00 Coeff: 0.347D+00 0.653D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.91D-07 MaxDP=1.87D-05 DE=-8.81D-09 OVMax= 2.07D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803523203676 Delta-E= -0.000000003008 Rises=F Damp=F DIIS: error= 2.91D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803523203676 IErMin= 3 ErrMin= 2.91D-06 ErrMax= 2.91D-06 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 1.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-01 0.289D+00 0.740D+00 Coeff: -0.296D-01 0.289D+00 0.740D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=7.64D-06 DE=-3.01D-09 OVMax= 7.96D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803523204379 Delta-E= -0.000000000703 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803523204379 IErMin= 4 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.455D-01 0.155D+00 0.811D+00 Coeff: -0.118D-01 0.455D-01 0.155D+00 0.811D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.78D-08 MaxDP=1.28D-06 DE=-7.03D-10 OVMax= 1.30D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803523204385 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803523204385 IErMin= 5 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 6.32D-12 BMatP= 1.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03-0.194D-01-0.320D-01 0.349D+00 0.702D+00 Coeff: -0.169D-03-0.194D-01-0.320D-01 0.349D+00 0.702D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=2.92D-07 DE=-6.14D-12 OVMax= 5.61D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803523204387 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.98D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803523204387 IErMin= 6 ErrMin= 1.98D-08 ErrMax= 1.98D-08 EMaxC= 1.00D-01 BMatC= 3.38D-13 BMatP= 6.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.116D-01-0.304D-01-0.212D-01 0.162D+00 0.899D+00 Coeff: 0.140D-02-0.116D-01-0.304D-01-0.212D-01 0.162D+00 0.899D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.33D-09 MaxDP=1.31D-07 DE=-2.16D-12 OVMax= 2.37D-07 SCF Done: E(UB+HF-LYP) = -117.803523204 A.U. after 10 cycles Convg = 0.7334D-08 -V/T = 2.0085 S**2 = 0.9804 KE= 1.168079704601D+02 PE=-4.102673968117D+02 EE= 1.065886371861D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9804, after 0.0516 Leave Link 502 at Tue Mar 17 11:45:01 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 Tue Mar 17 11:45:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:45:04 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 Tue Mar 17 11:45:10 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.28446347D-04 1.65244488D-01 3.64677969D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000496217 -0.000812038 0.000008251 2 6 0.000210640 0.000171826 0.000391018 3 6 0.000016462 -0.000180829 -0.000587873 4 1 0.000049638 0.000273400 0.000021159 5 1 0.000147740 0.000049910 0.000109626 6 1 -0.000043347 0.000077788 -0.000019146 7 1 0.000020294 0.000012861 -0.000235153 8 1 0.000115157 0.000212292 0.000064972 9 1 -0.000020367 0.000194790 0.000247147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812038 RMS 0.000261846 Leave Link 716 at Tue Mar 17 11:45:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000611408 RMS 0.000179402 Search for a local minimum. Step number 12 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 Eigenvalues --- -0.00183 0.00087 0.00639 0.00641 0.02599 Eigenvalues --- 0.03862 0.04544 0.08041 0.09681 0.10429 Eigenvalues --- 0.11142 0.11573 0.18430 0.29593 0.30013 Eigenvalues --- 0.31391 0.34212 0.35801 0.36039 0.36183 Eigenvalues --- 0.363541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.86014450D-03. Quartic linear search produced a step of 0.26255. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.009 Iteration 1 RMS(Cart)= 0.01621731 RMS(Int)= 0.00019874 Iteration 2 RMS(Cart)= 0.00020513 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81798 0.00019 0.00001 0.00039 0.00040 2.81837 R2 2.81813 0.00015 0.00001 0.00025 0.00026 2.81840 R3 2.10717 -0.00018 0.00000 -0.00002 -0.00002 2.10715 R4 2.10638 0.00001 -0.00002 -0.00079 -0.00081 2.10558 R5 2.06513 0.00003 0.00004 -0.00046 -0.00042 2.06472 R6 2.06365 0.00008 -0.00004 0.00061 0.00056 2.06421 R7 2.06475 0.00019 -0.00002 0.00010 0.00008 2.06483 R8 2.06352 0.00012 0.00000 -0.00006 -0.00006 2.06346 A1 2.02078 -0.00061 -0.00020 -0.00181 -0.00201 2.01878 A2 1.90064 0.00027 -0.00030 0.00240 0.00209 1.90273 A3 1.91568 0.00004 0.00033 -0.00185 -0.00152 1.91416 A4 1.91568 0.00001 0.00032 -0.00270 -0.00237 1.91331 A5 1.90074 0.00031 -0.00026 0.00310 0.00284 1.90358 A6 1.79706 0.00006 0.00015 0.00119 0.00134 1.79840 A7 2.10520 -0.00007 0.00057 -0.01032 -0.00975 2.09545 A8 2.10552 0.00001 0.00036 -0.00245 -0.00210 2.10342 A9 2.06581 0.00007 -0.00106 0.01275 0.01169 2.07751 A10 2.10377 -0.00002 -0.00027 -0.00181 -0.00209 2.10168 A11 2.10378 0.00017 0.00000 0.00095 0.00094 2.10472 A12 2.06708 -0.00012 -0.00014 0.00123 0.00108 2.06816 D1 0.54057 0.00004 0.00507 0.01720 0.02227 0.56284 D2 -2.72673 0.00020 0.00376 0.01788 0.02164 -2.70509 D3 2.70845 -0.00018 0.00511 0.01421 0.01932 2.72776 D4 -0.55886 -0.00003 0.00379 0.01489 0.01868 -0.54017 D5 -1.61961 0.00005 0.00530 0.01591 0.02122 -1.59840 D6 1.39627 0.00021 0.00399 0.01660 0.02058 1.41686 D7 0.56147 -0.00008 0.00741 0.02150 0.02891 0.59038 D8 -2.72253 0.00017 0.00387 0.02459 0.02846 -2.69407 D9 -1.59858 0.00001 0.00770 0.02186 0.02956 -1.56902 D10 1.40061 0.00026 0.00416 0.02495 0.02911 1.42972 D11 2.72942 -0.00022 0.00749 0.02022 0.02771 2.75713 D12 -0.55457 0.00003 0.00395 0.02331 0.02726 -0.52731 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.049623 0.001800 NO RMS Displacement 0.016229 0.001200 NO Predicted change in Energy=-2.241567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:45:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007605 -0.008291 0.002168 2 6 0 1.483529 0.007401 0.026620 3 6 0 -0.667804 1.329058 0.001838 4 1 0 -0.350368 -0.595360 -0.881692 5 1 0 -0.390647 -0.603099 0.862967 6 1 0 2.013977 0.808922 0.546202 7 1 0 2.053674 -0.836370 -0.368566 8 1 0 -0.202346 2.175658 -0.508582 9 1 0 -1.680149 1.449127 0.393076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491418 0.000000 3 C 1.491431 2.525000 0.000000 4 H 1.115054 2.133432 2.141209 0.000000 5 H 1.114223 2.141197 2.133446 1.745141 0.000000 6 H 2.247355 1.092600 2.785467 3.098551 2.806486 7 H 2.252117 1.092331 3.497531 2.469981 2.746961 8 H 2.251316 2.798206 1.092662 2.799940 3.104528 9 H 2.252616 3.495958 1.091937 2.751959 2.468855 6 7 8 9 6 H 0.000000 7 H 1.882913 0.000000 8 H 2.809382 3.765839 0.000000 9 H 3.752316 4.443538 1.877428 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000806 0.516430 0.000867 2 6 0 1.262698 -0.278270 -0.019333 3 6 0 -1.262045 -0.276867 0.016710 4 1 0 0.020261 1.207004 0.876125 5 1 0 -0.017788 1.212985 -0.868591 6 1 0 1.292425 -1.245279 -0.527060 7 1 0 2.192082 0.146707 0.366448 8 1 0 -1.306690 -1.235416 0.539301 9 1 0 -2.189044 0.146243 -0.375688 --------------------------------------------------------------------- Rotational constants (GHZ): 37.3398500 9.4084161 8.0901696 Leave Link 202 at Tue Mar 17 11:45:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0770655919 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:45:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:45:20 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:45:22 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9804 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= -117.831085851880 Leave Link 401 at Tue Mar 17 11:45:24 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. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.803256406247 DIIS: error= 8.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803256406247 IErMin= 1 ErrMin= 8.36D-04 ErrMax= 8.36D-04 EMaxC= 1.00D-01 BMatC= 3.16D-04 BMatP= 3.16D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=4.97D-03 OVMax= 7.47D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803457082993 Delta-E= -0.000200676747 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803457082993 IErMin= 2 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 9.67D-06 BMatP= 3.16D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.123D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.123D+00 0.112D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.19D-05 MaxDP=9.79D-04 DE=-2.01D-04 OVMax= 2.59D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803468334874 Delta-E= -0.000011251880 Rises=F Damp=F DIIS: error= 5.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803468334874 IErMin= 3 ErrMin= 5.23D-05 ErrMax= 5.23D-05 EMaxC= 1.00D-01 BMatC= 8.87D-07 BMatP= 9.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-02-0.916D-01 0.110D+01 Coeff: -0.827D-02-0.916D-01 0.110D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=2.80D-04 DE=-1.13D-05 OVMax= 6.48D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803468908240 Delta-E= -0.000000573366 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803468908240 IErMin= 4 ErrMin= 4.96D-05 ErrMax= 4.96D-05 EMaxC= 1.00D-01 BMatC= 6.51D-07 BMatP= 8.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-01-0.197D+00 0.595D+00 0.590D+00 Coeff: 0.116D-01-0.197D+00 0.595D+00 0.590D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.36D-06 MaxDP=1.01D-04 DE=-5.73D-07 OVMax= 1.82D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803525342783 Delta-E= -0.000056434543 Rises=F Damp=F DIIS: error= 8.30D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803525342783 IErMin= 1 ErrMin= 8.30D-06 ErrMax= 8.30D-06 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 3.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.36D-06 MaxDP=1.01D-04 DE=-5.64D-05 OVMax= 4.48D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803525352613 Delta-E= -0.000000009830 Rises=F Damp=F DIIS: error= 6.63D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803525352613 IErMin= 2 ErrMin= 6.63D-06 ErrMax= 6.63D-06 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 3.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D+00 0.694D+00 Coeff: 0.306D+00 0.694D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.47D-07 MaxDP=1.88D-05 DE=-9.83D-09 OVMax= 1.93D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803525354604 Delta-E= -0.000000001992 Rises=F Damp=F DIIS: error= 3.34D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803525354604 IErMin= 3 ErrMin= 3.34D-06 ErrMax= 3.34D-06 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-01 0.332D+00 0.693D+00 Coeff: -0.243D-01 0.332D+00 0.693D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=6.25D-06 DE=-1.99D-09 OVMax= 6.98D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803525355344 Delta-E= -0.000000000740 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803525355344 IErMin= 4 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 2.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.416D-01 0.145D+00 0.828D+00 Coeff: -0.141D-01 0.416D-01 0.145D+00 0.828D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.73D-08 MaxDP=1.07D-06 DE=-7.40D-10 OVMax= 1.47D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803525355357 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 6.55D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803525355357 IErMin= 5 ErrMin= 6.55D-08 ErrMax= 6.55D-08 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 3.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02-0.274D-01-0.525D-01 0.328D-01 0.105D+01 Coeff: 0.153D-02-0.274D-01-0.525D-01 0.328D-01 0.105D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=3.83D-07 DE=-1.31D-11 OVMax= 9.44D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803525355359 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803525355359 IErMin= 6 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 2.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.114D-01-0.268D-01-0.417D-01 0.317D+00 0.762D+00 Coeff: 0.133D-02-0.114D-01-0.268D-01-0.417D-01 0.317D+00 0.762D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.18D-09 MaxDP=1.32D-07 DE=-1.36D-12 OVMax= 1.85D-07 SCF Done: E(UB+HF-LYP) = -117.803525355 A.U. after 10 cycles Convg = 0.6182D-08 -V/T = 2.0085 S**2 = 0.9793 KE= 1.168084731383D+02 PE=-4.102884981109D+02 EE= 1.065994340252D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9793, after 0.0514 Leave Link 502 at Tue Mar 17 11:45:40 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 Tue Mar 17 11:45:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:45:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 11:45:49 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.00292904D-03 1.65938364D-01 3.47463205D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000726670 -0.001041684 -0.000344126 2 6 -0.000813977 0.000198526 0.000267331 3 6 0.000076385 -0.000278882 -0.000451690 4 1 0.000223079 0.000175011 0.000070330 5 1 -0.000088887 0.000131969 0.000232572 6 1 0.000860245 -0.000301973 -0.000205045 7 1 0.000434674 0.000588321 0.000082888 8 1 0.000062789 0.000245333 0.000123690 9 1 -0.000027637 0.000283379 0.000224050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041684 RMS 0.000412008 Leave Link 716 at Tue Mar 17 11:45:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001092716 RMS 0.000331319 Search for a local minimum. Step number 13 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 Trust test= 9.60D-02 RLast= 8.78D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00027 0.00100 0.00648 0.02176 0.03871 Eigenvalues --- 0.06573 0.08052 0.09681 0.09884 0.11200 Eigenvalues --- 0.11605 0.14040 0.29101 0.29903 0.31610 Eigenvalues --- 0.34452 0.35447 0.35995 0.36158 0.36382 Eigenvalues --- 1.599961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.90438034D-05. Quartic linear search produced a step of -0.42112. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.111 Iteration 1 RMS(Cart)= 0.00301080 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81837 0.00049 -0.00017 0.00022 0.00005 2.81842 R2 2.81840 0.00017 -0.00011 0.00026 0.00015 2.81854 R3 2.10715 -0.00022 0.00001 -0.00024 -0.00023 2.10692 R4 2.10558 0.00014 0.00034 -0.00011 0.00023 2.10581 R5 2.06472 0.00010 0.00018 0.00003 0.00021 2.06493 R6 2.06421 -0.00026 -0.00024 -0.00001 -0.00024 2.06396 R7 2.06483 0.00016 -0.00003 0.00004 0.00000 2.06484 R8 2.06346 0.00014 0.00002 0.00005 0.00008 2.06354 A1 2.01878 -0.00069 0.00084 -0.00126 -0.00042 2.01836 A2 1.90273 0.00009 -0.00088 -0.00002 -0.00090 1.90183 A3 1.91416 0.00030 0.00064 0.00030 0.00093 1.91510 A4 1.91331 0.00025 0.00100 0.00042 0.00142 1.91473 A5 1.90358 0.00008 -0.00120 -0.00017 -0.00136 1.90222 A6 1.79840 0.00006 -0.00056 0.00100 0.00043 1.79883 A7 2.09545 0.00083 0.00411 -0.00019 0.00391 2.09937 A8 2.10342 0.00029 0.00088 0.00079 0.00167 2.10509 A9 2.07751 -0.00109 -0.00492 -0.00062 -0.00554 2.07196 A10 2.10168 0.00003 0.00088 -0.00051 0.00037 2.10205 A11 2.10472 0.00024 -0.00040 0.00069 0.00029 2.10502 A12 2.06816 -0.00024 -0.00046 -0.00006 -0.00052 2.06764 D1 0.56284 -0.00007 -0.00938 0.01534 0.00596 0.56880 D2 -2.70509 0.00012 -0.00911 0.01507 0.00595 -2.69914 D3 2.72776 -0.00017 -0.00813 0.01495 0.00682 2.73458 D4 -0.54017 0.00002 -0.00787 0.01468 0.00681 -0.53336 D5 -1.59840 0.00010 -0.00893 0.01627 0.00734 -1.59105 D6 1.41686 0.00029 -0.00867 0.01600 0.00733 1.42419 D7 0.59038 -0.00017 -0.01217 0.01291 0.00073 0.59111 D8 -2.69407 0.00011 -0.01199 0.01383 0.00185 -2.69222 D9 -1.56902 0.00002 -0.01245 0.01353 0.00109 -1.56793 D10 1.42972 0.00030 -0.01226 0.01446 0.00220 1.43192 D11 2.75713 -0.00022 -0.01167 0.01223 0.00056 2.75769 D12 -0.52731 0.00006 -0.01148 0.01315 0.00167 -0.52564 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.007348 0.001800 NO RMS Displacement 0.003012 0.001200 NO Predicted change in Energy=-1.086022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:45:53 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 -0.008272 -0.008501 0.002303 2 6 0 1.482882 0.007708 0.026936 3 6 0 -0.668394 1.328973 0.000964 4 1 0 -0.349735 -0.597164 -0.880848 5 1 0 -0.392272 -0.601516 0.864071 6 1 0 2.016739 0.805033 0.549706 7 1 0 2.054907 -0.832775 -0.372163 8 1 0 -0.203440 2.175250 -0.510454 9 1 0 -1.680155 1.450037 0.393517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491446 0.000000 3 C 1.491508 2.524758 0.000000 4 H 1.114934 2.132704 2.142227 0.000000 5 H 1.114346 2.141997 2.132600 1.745443 0.000000 6 H 2.249925 1.092712 2.790263 3.100458 2.807230 7 H 2.253078 1.092202 3.496962 2.469124 2.751443 8 H 2.251617 2.798340 1.092665 2.800870 3.104095 9 H 2.252903 3.495639 1.091977 2.754098 2.467577 6 7 8 9 6 H 0.000000 7 H 1.879818 0.000000 8 H 2.816137 3.763970 0.000000 9 H 3.755989 4.443893 1.877174 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000407 0.516750 0.000736 2 6 0 1.262477 -0.277718 -0.019503 3 6 0 -1.262014 -0.277366 0.017162 4 1 0 0.021233 1.207843 0.875398 5 1 0 -0.020128 1.212415 -0.869549 6 1 0 1.297928 -1.242866 -0.530632 7 1 0 2.191443 0.143953 0.370523 8 1 0 -1.306515 -1.235484 0.540561 9 1 0 -2.189183 0.144145 -0.376665 --------------------------------------------------------------------- Rotational constants (GHZ): 37.3218563 9.4059990 8.0900104 Leave Link 202 at Tue Mar 17 11:45:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0717283234 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:45:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:45:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:46:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9793 Leave Link 401 at Tue Mar 17 11:46:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.803529582919 DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803529582919 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.11D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.77D-05 MaxDP=9.71D-04 OVMax= 1.49D-03 Cycle 2 Pass 1 IDiag 1: E= -117.803535930748 Delta-E= -0.000006347830 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803535930748 IErMin= 2 ErrMin= 2.99D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.992D-01 0.110D+01 Coeff: -0.992D-01 0.110D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=1.79D-04 DE=-6.35D-06 OVMax= 4.89D-04 Cycle 3 Pass 1 IDiag 1: E= -117.803536223398 Delta-E= -0.000000292650 Rises=F Damp=F DIIS: error= 9.69D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803536223398 IErMin= 3 ErrMin= 9.69D-06 ErrMax= 9.69D-06 EMaxC= 1.00D-01 BMatC= 4.45D-08 BMatP= 2.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-01 0.156D+00 0.872D+00 Coeff: -0.277D-01 0.156D+00 0.872D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.85D-06 MaxDP=5.94D-05 DE=-2.93D-07 OVMax= 9.83D-05 Cycle 4 Pass 1 IDiag 1: E= -117.803536242390 Delta-E= -0.000000018991 Rises=F Damp=F DIIS: error= 6.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803536242390 IErMin= 4 ErrMin= 6.65D-06 ErrMax= 6.65D-06 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 4.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.895D-02-0.185D+00 0.443D+00 0.734D+00 Coeff: 0.895D-02-0.185D+00 0.443D+00 0.734D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.47D-05 DE=-1.90D-08 OVMax= 5.85D-05 Cycle 5 Pass 1 IDiag 1: E= -117.803536250425 Delta-E= -0.000000008036 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803536250425 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 4.35D-10 BMatP= 2.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-02-0.483D-01 0.533D-01 0.171D+00 0.821D+00 Coeff: 0.337D-02-0.483D-01 0.533D-01 0.171D+00 0.821D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=3.35D-06 DE=-8.04D-09 OVMax= 5.65D-06 Cycle 6 Pass 1 IDiag 1: E= -117.803536250561 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803536250561 IErMin= 6 ErrMin= 3.10D-07 ErrMax= 3.10D-07 EMaxC= 1.00D-01 BMatC= 6.33D-11 BMatP= 4.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-03-0.203D-02-0.146D-01 0.596D-02 0.295D+00 0.715D+00 Coeff: 0.463D-03-0.203D-02-0.146D-01 0.596D-02 0.295D+00 0.715D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.94D-08 MaxDP=1.25D-06 DE=-1.36D-10 OVMax= 1.57D-06 Cycle 7 Pass 1 IDiag 1: E= -117.803536250579 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803536250579 IErMin= 7 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 6.28D-12 BMatP= 6.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-04 0.273D-02-0.995D-02-0.991D-02 0.592D-01 0.291D+00 Coeff-Com: 0.667D+00 Coeff: -0.565D-04 0.273D-02-0.995D-02-0.991D-02 0.592D-01 0.291D+00 Coeff: 0.667D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=3.69D-07 DE=-1.75D-11 OVMax= 4.30D-07 Cycle 8 Pass 1 IDiag 1: E= -117.803536250580 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.803536250580 IErMin= 8 ErrMin= 2.34D-08 ErrMax= 2.34D-08 EMaxC= 1.00D-01 BMatC= 2.45D-13 BMatP= 6.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-04 0.794D-03-0.126D-02-0.284D-02-0.886D-02 0.127D-01 Coeff-Com: 0.160D+00 0.840D+00 Coeff: -0.491D-04 0.794D-03-0.126D-02-0.284D-02-0.886D-02 0.127D-01 Coeff: 0.160D+00 0.840D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.22D-09 MaxDP=9.23D-08 DE=-1.62D-12 OVMax= 1.18D-07 SCF Done: E(UB+HF-LYP) = -117.803536251 A.U. after 8 cycles Convg = 0.5218D-08 -V/T = 2.0085 S**2 = 0.9792 KE= 1.168080369205D+02 PE=-4.102771127757D+02 EE= 1.065938112812D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9792, after 0.0514 Leave Link 502 at Tue Mar 17 11:46:20 2009, MaxMem= 157286400 cpu: 15.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:46:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:46:25 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 Tue Mar 17 11:46:31 2009, MaxMem= 157286400 cpu: 4.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.67647839D-04 1.65501917D-01 3.22890550D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000638413 -0.000952514 -0.000172143 2 6 -0.000329926 0.000167788 0.000361307 3 6 0.000037106 -0.000224543 -0.000541352 4 1 0.000135209 0.000232034 0.000046540 5 1 0.000038880 0.000098634 0.000163952 6 1 0.000428217 -0.000108803 -0.000139941 7 1 0.000239450 0.000327169 -0.000070232 8 1 0.000094812 0.000220420 0.000115653 9 1 -0.000005335 0.000239816 0.000236216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952514 RMS 0.000312557 Leave Link 716 at Tue Mar 17 11:46:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000690406 RMS 0.000232335 Search for a local minimum. Step number 14 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 Trust test= 1.00D+00 RLast= 1.84D-02 DXMaxT set to 5.53D-02 Eigenvalues --- 0.00035 0.00094 0.00646 0.00885 0.03864 Eigenvalues --- 0.04730 0.08041 0.09610 0.09787 0.10753 Eigenvalues --- 0.11179 0.11627 0.19015 0.29612 0.30034 Eigenvalues --- 0.31638 0.34572 0.35989 0.36065 0.36206 Eigenvalues --- 0.363691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.88204281D-05. Quartic linear search produced a step of 1.29274. Maximum step size ( 0.055) exceeded in Quadratic search. -- Step size scaled by 0.181 Iteration 1 RMS(Cart)= 0.01266773 RMS(Int)= 0.00012282 Iteration 2 RMS(Cart)= 0.00012957 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81842 0.00034 0.00007 0.00034 0.00041 2.81884 R2 2.81854 0.00016 0.00019 0.00035 0.00054 2.81908 R3 2.10692 -0.00020 -0.00029 -0.00030 -0.00060 2.10632 R4 2.10581 0.00006 0.00030 -0.00024 0.00007 2.10587 R5 2.06493 0.00006 0.00027 0.00000 0.00027 2.06520 R6 2.06396 -0.00010 -0.00032 0.00003 -0.00028 2.06368 R7 2.06484 0.00016 0.00001 0.00006 0.00006 2.06490 R8 2.06354 0.00012 0.00010 0.00005 0.00015 2.06369 A1 2.01836 -0.00069 -0.00054 -0.00179 -0.00233 2.01603 A2 1.90183 0.00019 -0.00116 0.00020 -0.00096 1.90087 A3 1.91510 0.00018 0.00121 0.00021 0.00141 1.91651 A4 1.91473 0.00014 0.00184 0.00018 0.00202 1.91676 A5 1.90222 0.00021 -0.00176 0.00019 -0.00157 1.90065 A6 1.79883 0.00006 0.00056 0.00136 0.00192 1.80075 A7 2.09937 0.00040 0.00506 -0.00082 0.00424 2.10361 A8 2.10509 0.00017 0.00216 0.00086 0.00302 2.10811 A9 2.07196 -0.00054 -0.00717 0.00032 -0.00685 2.06511 A10 2.10205 0.00000 0.00047 -0.00058 -0.00011 2.10194 A11 2.10502 0.00021 0.00038 0.00107 0.00144 2.10646 A12 2.06764 -0.00018 -0.00067 0.00007 -0.00061 2.06703 D1 0.56880 -0.00003 0.00771 0.01467 0.02237 0.59117 D2 -2.69914 0.00016 0.00770 0.01800 0.02569 -2.67344 D3 2.73458 -0.00020 0.00882 0.01375 0.02257 2.75715 D4 -0.53336 0.00000 0.00881 0.01708 0.02589 -0.50746 D5 -1.59105 0.00007 0.00949 0.01558 0.02507 -1.56598 D6 1.42419 0.00026 0.00948 0.01891 0.02839 1.45258 D7 0.59111 -0.00014 0.00095 0.01292 0.01387 0.60498 D8 -2.69222 0.00014 0.00239 0.01757 0.01996 -2.67226 D9 -1.56793 0.00001 0.00140 0.01385 0.01525 -1.55268 D10 1.43192 0.00029 0.00285 0.01850 0.02134 1.45327 D11 2.75769 -0.00024 0.00072 0.01204 0.01276 2.77045 D12 -0.52564 0.00004 0.00216 0.01669 0.01885 -0.50679 Item Value Threshold Converged? Maximum Force 0.000690 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.035060 0.001800 NO RMS Displacement 0.012676 0.001200 NO Predicted change in Energy=-1.563109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:46:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009821 -0.009965 0.002466 2 6 0 1.481478 0.008325 0.029872 3 6 0 -0.668758 1.328400 -0.003095 4 1 0 -0.347707 -0.601284 -0.879887 5 1 0 -0.396190 -0.598932 0.865994 6 1 0 2.017204 0.794118 0.568259 7 1 0 2.058377 -0.819917 -0.387001 8 1 0 -0.208318 2.169840 -0.526510 9 1 0 -1.674004 1.456460 0.403935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491664 0.000000 3 C 1.491793 2.523331 0.000000 4 H 1.114618 2.131949 2.143716 0.000000 5 H 1.114381 2.143245 2.131717 1.746556 0.000000 6 H 2.252888 1.092855 2.797552 3.104365 2.802447 7 H 2.255028 1.092053 3.492837 2.465761 2.764730 8 H 2.251836 2.799486 1.092698 2.797040 3.104909 9 H 2.254126 3.492003 1.092059 2.764339 2.463928 6 7 8 9 6 H 0.000000 7 H 1.875987 0.000000 8 H 2.836209 3.754466 0.000000 9 H 3.753761 4.442763 1.876932 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000087 0.518190 0.000496 2 6 0 1.261609 -0.277250 -0.020961 3 6 0 -1.261403 -0.278165 0.019199 4 1 0 0.023469 1.209446 0.874557 5 1 0 -0.024060 1.211843 -0.871350 6 1 0 1.306035 -1.233567 -0.548044 7 1 0 2.187539 0.132213 0.388397 8 1 0 -1.307224 -1.229829 0.554200 9 1 0 -2.186473 0.133246 -0.390164 --------------------------------------------------------------------- Rotational constants (GHZ): 37.2115769 9.4041153 8.0992407 Leave Link 202 at Tue Mar 17 11:46:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0648329694 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:46:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:46:42 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:46:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9791 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= -117.831109615403 Leave Link 401 at Tue Mar 17 11:46:46 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.803361372493 DIIS: error= 6.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803361372493 IErMin= 1 ErrMin= 6.54D-04 ErrMax= 6.54D-04 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 2.00D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.156 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.16D-04 MaxDP=4.23D-03 OVMax= 6.14D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803488833280 Delta-E= -0.000127460787 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803488833280 IErMin= 2 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 6.18D-06 BMatP= 2.00D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: -0.123D+00 0.112D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.123D+00 0.112D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.97D-05 MaxDP=7.97D-04 DE=-1.27D-04 OVMax= 1.97D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803496050896 Delta-E= -0.000007217616 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803496050896 IErMin= 3 ErrMin= 4.42D-05 ErrMax= 4.42D-05 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 6.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-02-0.124D+00 0.113D+01 Coeff: -0.474D-02-0.124D+00 0.113D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.62D-04 DE=-7.22D-06 OVMax= 4.82D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803496447980 Delta-E= -0.000000397085 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803496447980 IErMin= 4 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 5.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.179D+00 0.532D+00 0.636D+00 Coeff: 0.104D-01-0.179D+00 0.532D+00 0.636D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=8.54D-05 DE=-3.97D-07 OVMax= 1.24D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803552609192 Delta-E= -0.000056161211 Rises=F Damp=F DIIS: error= 7.67D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803552609192 IErMin= 1 ErrMin= 7.67D-06 ErrMax= 7.67D-06 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 3.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=8.54D-05 DE=-5.62D-05 OVMax= 5.74D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803552618354 Delta-E= -0.000000009163 Rises=F Damp=F DIIS: error= 4.10D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803552618354 IErMin= 2 ErrMin= 4.10D-06 ErrMax= 4.10D-06 EMaxC= 1.00D-01 BMatC= 7.77D-09 BMatP= 3.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D+00 0.724D+00 Coeff: 0.276D+00 0.724D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=8.48D-07 MaxDP=1.84D-05 DE=-9.16D-09 OVMax= 1.83D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803552620029 Delta-E= -0.000000001675 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803552620029 IErMin= 3 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 7.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-01 0.328D+00 0.703D+00 Coeff: -0.307D-01 0.328D+00 0.703D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=1.03D-05 DE=-1.68D-09 OVMax= 9.35D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803552620614 Delta-E= -0.000000000584 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803552620614 IErMin= 4 ErrMin= 1.89D-07 ErrMax= 1.89D-07 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 2.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-01 0.589D-01 0.162D+00 0.792D+00 Coeff: -0.127D-01 0.589D-01 0.162D+00 0.792D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=1.35D-06 DE=-5.84D-10 OVMax= 1.55D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803552620621 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803552620621 IErMin= 5 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 4.50D-12 BMatP= 2.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-03-0.185D-01-0.265D-01 0.251D+00 0.795D+00 Coeff: -0.501D-03-0.185D-01-0.265D-01 0.251D+00 0.795D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=4.20D-07 DE=-7.59D-12 OVMax= 7.41D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803552620623 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803552620623 IErMin= 6 ErrMin= 4.74D-08 ErrMax= 4.74D-08 EMaxC= 1.00D-01 BMatC= 9.56D-13 BMatP= 4.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-02-0.172D-01-0.356D-01-0.982D-02 0.354D+00 0.707D+00 Coeff: 0.154D-02-0.172D-01-0.356D-01-0.982D-02 0.354D+00 0.707D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=9.45D-09 MaxDP=2.34D-07 DE=-1.71D-12 OVMax= 3.15D-07 SCF Done: E(UB+HF-LYP) = -117.803552621 A.U. after 10 cycles Convg = 0.9449D-08 -V/T = 2.0085 S**2 = 0.9780 KE= 1.168071885190D+02 PE=-4.102624081515D+02 EE= 1.065868340425D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9780, after 0.0513 Leave Link 502 at Tue Mar 17 11:47:02 2009, MaxMem= 157286400 cpu: 14.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:47:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:47:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 11:47:10 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-6.39000329D-04 1.64077531D-01 2.61030852D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000514455 -0.000804089 0.000045936 2 6 0.000265620 0.000105957 0.000482389 3 6 -0.000022605 -0.000139340 -0.000641621 4 1 0.000019581 0.000291958 0.000018172 5 1 0.000199705 0.000058664 0.000062596 6 1 -0.000115383 0.000139750 -0.000059465 7 1 -0.000009153 0.000010417 -0.000263680 8 1 0.000131819 0.000164897 0.000113509 9 1 0.000044871 0.000171786 0.000242164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804089 RMS 0.000275300 Leave Link 716 at Tue Mar 17 11:47:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000683674 RMS 0.000194272 Search for a local minimum. Step number 15 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 Trust test= 1.05D+00 RLast= 7.53D-02 DXMaxT set to 7.83D-02 Eigenvalues --- 0.00018 0.00098 0.00654 0.00970 0.03862 Eigenvalues --- 0.04687 0.08040 0.09660 0.09990 0.10862 Eigenvalues --- 0.11166 0.11658 0.19050 0.29618 0.30030 Eigenvalues --- 0.31632 0.34682 0.35995 0.36075 0.36242 Eigenvalues --- 0.363791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00270173D-04. Quartic linear search produced a step of 1.03412. Maximum step size ( 0.078) exceeded in Quadratic search. -- Step size scaled by 0.156 Iteration 1 RMS(Cart)= 0.02644170 RMS(Int)= 0.00052367 Iteration 2 RMS(Cart)= 0.00055309 RMS(Int)= 0.00001074 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81884 0.00015 0.00043 0.00048 0.00091 2.81974 R2 2.81908 0.00011 0.00056 0.00045 0.00100 2.82008 R3 2.10632 -0.00018 -0.00062 -0.00036 -0.00098 2.10534 R4 2.10587 -0.00005 0.00007 -0.00044 -0.00037 2.10551 R5 2.06520 0.00002 0.00028 -0.00004 0.00024 2.06544 R6 2.06368 0.00009 -0.00029 0.00007 -0.00022 2.06346 R7 2.06490 0.00013 0.00007 0.00005 0.00011 2.06501 R8 2.06369 0.00007 0.00016 0.00003 0.00019 2.06388 A1 2.01603 -0.00068 -0.00241 -0.00257 -0.00498 2.01105 A2 1.90087 0.00032 -0.00099 0.00034 -0.00065 1.90022 A3 1.91651 0.00003 0.00146 0.00027 0.00172 1.91823 A4 1.91676 0.00000 0.00209 0.00005 0.00214 1.91890 A5 1.90065 0.00036 -0.00162 0.00053 -0.00109 1.89956 A6 1.80075 0.00005 0.00199 0.00188 0.00387 1.80462 A7 2.10361 -0.00014 0.00439 -0.00161 0.00276 2.10636 A8 2.10811 0.00001 0.00312 0.00106 0.00416 2.11227 A9 2.06511 0.00015 -0.00709 0.00121 -0.00589 2.05921 A10 2.10194 -0.00003 -0.00011 -0.00097 -0.00111 2.10082 A11 2.10646 0.00015 0.00149 0.00147 0.00293 2.10939 A12 2.06703 -0.00009 -0.00063 0.00020 -0.00046 2.06657 D1 0.59117 0.00001 0.02314 0.01858 0.04171 0.63288 D2 -2.67344 0.00021 0.02657 0.02507 0.05163 -2.62181 D3 2.75715 -0.00023 0.02334 0.01703 0.04037 2.79752 D4 -0.50746 -0.00003 0.02678 0.02352 0.05030 -0.45717 D5 -1.56598 0.00002 0.02593 0.01957 0.04550 -1.52049 D6 1.45258 0.00022 0.02936 0.02606 0.05542 1.50801 D7 0.60498 -0.00009 0.01434 0.01981 0.03415 0.63912 D8 -2.67226 0.00019 0.02064 0.02590 0.04653 -2.62573 D9 -1.55268 -0.00001 0.01577 0.02124 0.03701 -1.51567 D10 1.45327 0.00027 0.02207 0.02733 0.04940 1.50267 D11 2.77045 -0.00026 0.01319 0.01871 0.03191 2.80235 D12 -0.50679 0.00002 0.01949 0.02479 0.04429 -0.46250 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.071262 0.001800 NO RMS Displacement 0.026479 0.001200 NO Predicted change in Energy=-2.165435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:47:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012427 -0.013315 0.002609 2 6 0 1.479157 0.009002 0.036849 3 6 0 -0.668382 1.327046 -0.011062 4 1 0 -0.343833 -0.607617 -0.879542 5 1 0 -0.403084 -0.596190 0.868088 6 1 0 2.012626 0.774589 0.605969 7 1 0 2.064551 -0.794161 -0.415441 8 1 0 -0.218830 2.156511 -0.562434 9 1 0 -1.657517 1.471180 0.428996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492144 0.000000 3 C 1.492324 2.520210 0.000000 4 H 1.114098 2.131498 2.145346 0.000000 5 H 1.114185 2.144772 2.131226 1.748671 0.000000 6 H 2.255144 1.092982 2.806019 3.109684 2.789874 7 H 2.257948 1.091936 3.483097 2.459777 2.788524 8 H 2.251671 2.802516 1.092758 2.785065 3.107685 9 H 2.256513 3.482882 1.092160 2.785576 2.457727 6 7 8 9 6 H 0.000000 7 H 1.872686 0.000000 8 H 2.873025 3.733886 0.000000 9 H 3.739854 4.438315 1.876815 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000522 0.521193 0.000331 2 6 0 1.259883 -0.277096 -0.024347 3 6 0 -1.259881 -0.279138 0.023029 4 1 0 0.027001 1.211299 0.874522 5 1 0 -0.029107 1.212172 -0.873248 6 1 0 1.315167 -1.215139 -0.582584 7 1 0 2.178435 0.107395 0.423708 8 1 0 -1.309771 -1.214806 0.585308 9 1 0 -2.178604 0.109329 -0.421782 --------------------------------------------------------------------- Rotational constants (GHZ): 36.9659558 9.4049414 8.1235641 Leave Link 202 at Tue Mar 17 11:47:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0594057634 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:47:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:47:19 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:47:21 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9779 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= -117.831390320691 Leave Link 401 at Tue Mar 17 11:47:23 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.802925012888 DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.802925012888 IErMin= 1 ErrMin= 1.38D-03 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 8.71D-04 BMatP= 8.71D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.165 Goal= None Shift= 0.000 Gap= 0.168 Goal= None Shift= 0.000 GapD= 0.165 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.54D-04 MaxDP=8.40D-03 OVMax= 1.22D-02 Cycle 2 Pass 0 IDiag 1: E= -117.803486846336 Delta-E= -0.000561833448 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803486846336 IErMin= 2 ErrMin= 2.49D-04 ErrMax= 2.49D-04 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 8.71D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-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= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=1.68D-03 DE=-5.62D-04 OVMax= 3.68D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803519270865 Delta-E= -0.000032424528 Rises=F Damp=F DIIS: error= 9.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803519270865 IErMin= 3 ErrMin= 9.19D-05 ErrMax= 9.19D-05 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 2.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-02-0.984D-01 0.111D+01 Coeff: -0.772D-02-0.984D-01 0.111D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=5.41D-04 DE=-3.24D-05 OVMax= 8.94D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803521032765 Delta-E= -0.000001761901 Rises=F Damp=F DIIS: error= 5.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803521032765 IErMin= 4 ErrMin= 5.04D-05 ErrMax= 5.04D-05 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 2.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.181D+00 0.530D+00 0.641D+00 Coeff: 0.106D-01-0.181D+00 0.530D+00 0.641D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.81D-04 DE=-1.76D-06 OVMax= 2.61D-04 Cycle 5 Pass 0 IDiag 1: E= -117.803521443575 Delta-E= -0.000000410810 Rises=F Damp=F DIIS: error= 7.81D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803521443575 IErMin= 5 ErrMin= 7.81D-06 ErrMax= 7.81D-06 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-02-0.302D-01 0.414D-01 0.153D+00 0.833D+00 Coeff: 0.264D-02-0.302D-01 0.414D-01 0.153D+00 0.833D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=4.00D-05 DE=-4.11D-07 OVMax= 3.95D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.803575978368 Delta-E= -0.000054534793 Rises=F Damp=F DIIS: error= 7.71D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803575978368 IErMin= 1 ErrMin= 7.71D-06 ErrMax= 7.71D-06 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=4.00D-05 DE=-5.45D-05 OVMax= 4.06D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803575986752 Delta-E= -0.000000008384 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803575986752 IErMin= 2 ErrMin= 2.45D-06 ErrMax= 2.45D-06 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D+00 0.896D+00 Coeff: 0.104D+00 0.896D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.18D-07 MaxDP=8.12D-06 DE=-8.38D-09 OVMax= 1.17D-05 Cycle 8 Pass 1 IDiag 1: E= -117.803575987010 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803575987010 IErMin= 3 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 1.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-01 0.453D+00 0.568D+00 Coeff: -0.215D-01 0.453D+00 0.568D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=4.30D-06 DE=-2.58D-10 OVMax= 5.37D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803575987356 Delta-E= -0.000000000346 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803575987356 IErMin= 4 ErrMin= 2.64D-07 ErrMax= 2.64D-07 EMaxC= 1.00D-01 BMatC= 3.18D-11 BMatP= 1.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.106D+00 0.192D+00 0.716D+00 Coeff: -0.139D-01 0.106D+00 0.192D+00 0.716D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=8.51D-07 DE=-3.46D-10 OVMax= 1.43D-06 Cycle 10 Pass 1 IDiag 1: E= -117.803575987365 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.41D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803575987365 IErMin= 5 ErrMin= 5.41D-08 ErrMax= 5.41D-08 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 3.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.314D-01-0.360D-01 0.563D-01 0.101D+01 Coeff: 0.135D-02-0.314D-01-0.360D-01 0.563D-01 0.101D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=2.88D-07 DE=-9.09D-12 OVMax= 5.43D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803575987366 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.92D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803575987366 IErMin= 6 ErrMin= 1.92D-08 ErrMax= 1.92D-08 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 1.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.146D-01-0.207D-01-0.311D-01 0.265D+00 0.800D+00 Coeff: 0.106D-02-0.146D-01-0.207D-01-0.311D-01 0.265D+00 0.800D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=4.47D-09 MaxDP=1.04D-07 DE=-9.09D-13 OVMax= 1.29D-07 SCF Done: E(UB+HF-LYP) = -117.803575987 A.U. after 11 cycles Convg = 0.4470D-08 -V/T = 2.0085 S**2 = 0.9752 KE= 1.168060353051D+02 PE=-4.102507134933D+02 EE= 1.065816964374D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9752, after 0.0509 Leave Link 502 at Tue Mar 17 11:47:41 2009, MaxMem= 157286400 cpu: 15.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:47:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:47:44 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 Tue Mar 17 11:47:50 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-4.61510856D-04 1.61007164D-01 2.08386749D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416071 -0.000681921 0.000246001 2 6 0.000775912 0.000038906 0.000623038 3 6 -0.000080208 -0.000049814 -0.000757273 4 1 -0.000090512 0.000340802 0.000002725 5 1 0.000352641 0.000025969 -0.000045989 6 1 -0.000599668 0.000360435 0.000015609 7 1 -0.000230670 -0.000238368 -0.000462999 8 1 0.000166383 0.000099847 0.000128952 9 1 0.000122193 0.000104144 0.000249935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775912 RMS 0.000359059 Leave Link 716 at Tue Mar 17 11:47:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000768369 RMS 0.000282698 Search for a local minimum. Step number 16 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 Trust test= 1.08D+00 RLast= 1.55D-01 DXMaxT set to 1.11D-01 Maximum step size ( 0.111) exceeded in linear search. -- Step size scaled by 0.358 Quartic linear search produced a step of 0.71512. Iteration 1 RMS(Cart)= 0.01892046 RMS(Int)= 0.00026847 Iteration 2 RMS(Cart)= 0.00028242 RMS(Int)= 0.00001061 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81974 -0.00005 0.00065 0.00000 0.00065 2.82039 R2 2.82008 0.00005 0.00072 0.00000 0.00072 2.82080 R3 2.10534 -0.00016 -0.00070 0.00000 -0.00070 2.10464 R4 2.10551 -0.00017 -0.00026 0.00000 -0.00026 2.10524 R5 2.06544 -0.00003 0.00017 0.00000 0.00017 2.06561 R6 2.06346 0.00024 -0.00016 0.00000 -0.00016 2.06330 R7 2.06501 0.00008 0.00008 0.00000 0.00008 2.06509 R8 2.06388 0.00000 0.00014 0.00000 0.00014 2.06402 A1 2.01105 -0.00073 -0.00356 0.00000 -0.00357 2.00748 A2 1.90022 0.00045 -0.00046 0.00000 -0.00047 1.89976 A3 1.91823 -0.00009 0.00123 0.00000 0.00122 1.91946 A4 1.91890 -0.00010 0.00153 0.00000 0.00153 1.92042 A5 1.89956 0.00051 -0.00078 0.00000 -0.00078 1.89877 A6 1.80462 0.00003 0.00277 0.00000 0.00277 1.80739 A7 2.10636 -0.00063 0.00197 0.00000 0.00195 2.10831 A8 2.11227 -0.00013 0.00298 0.00000 0.00296 2.11523 A9 2.05921 0.00077 -0.00422 0.00000 -0.00423 2.05498 A10 2.10082 -0.00006 -0.00080 0.00000 -0.00082 2.10000 A11 2.10939 0.00009 0.00210 0.00000 0.00207 2.11146 A12 2.06657 0.00000 -0.00033 0.00000 -0.00035 2.06622 D1 0.63288 0.00003 0.02983 0.00000 0.02982 0.66271 D2 -2.62181 0.00026 0.03692 0.00000 0.03692 -2.58489 D3 2.79752 -0.00027 0.02887 0.00000 0.02887 2.82640 D4 -0.45717 -0.00004 0.03597 0.00000 0.03597 -0.42120 D5 -1.52049 -0.00003 0.03254 0.00000 0.03254 -1.48795 D6 1.50801 0.00019 0.03963 0.00000 0.03964 1.54764 D7 0.63912 -0.00006 0.02442 0.00000 0.02441 0.66354 D8 -2.62573 0.00024 0.03328 0.00000 0.03327 -2.59245 D9 -1.51567 -0.00003 0.02647 0.00000 0.02647 -1.48920 D10 1.50267 0.00027 0.03533 0.00000 0.03533 1.53800 D11 2.80235 -0.00029 0.02282 0.00000 0.02282 2.82517 D12 -0.46250 0.00001 0.03167 0.00000 0.03168 -0.43082 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.049775 0.001800 NO RMS Displacement 0.018941 0.001200 NO Predicted change in Energy=-1.202283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:47:53 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 -0.014336 -0.015787 0.002710 2 6 0 1.477428 0.009432 0.041749 3 6 0 -0.668132 1.325980 -0.016652 4 1 0 -0.341149 -0.612177 -0.879276 5 1 0 -0.408025 -0.594343 0.869532 6 1 0 2.009215 0.759931 0.632309 7 1 0 2.068943 -0.774681 -0.435135 8 1 0 -0.226754 2.146564 -0.587652 9 1 0 -1.644929 1.482125 0.446447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492487 0.000000 3 C 1.492703 2.517963 0.000000 4 H 1.113727 2.131175 2.146507 0.000000 5 H 1.114046 2.145857 2.130873 1.750177 0.000000 6 H 2.256744 1.093073 2.812428 3.113163 2.780897 7 H 2.260018 1.091852 3.475556 2.456056 2.805361 8 H 2.251535 2.804945 1.092801 2.776470 3.109472 9 H 2.258202 3.475876 1.092233 2.800622 2.453701 6 7 8 9 6 H 0.000000 7 H 1.870304 0.000000 8 H 2.900106 3.718489 0.000000 9 H 3.729461 4.434321 1.876715 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000838 0.523374 0.000284 2 6 0 1.258640 -0.276945 -0.026641 3 6 0 -1.258780 -0.279811 0.025556 4 1 0 0.029405 1.212535 0.874658 5 1 0 -0.032615 1.212563 -0.874420 6 1 0 1.322108 -1.201238 -0.606694 7 1 0 2.171222 0.088630 0.448428 8 1 0 -1.311888 -1.203659 0.606845 9 1 0 -2.172364 0.091462 -0.444011 --------------------------------------------------------------------- Rotational constants (GHZ): 36.7854654 9.4056986 8.1416605 Leave Link 202 at Tue Mar 17 11:47:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0557936438 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:47:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:47:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:48:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9750 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= -117.831650768610 Leave Link 401 at Tue Mar 17 11:48:03 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.803229746478 DIIS: error= 9.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803229746478 IErMin= 1 ErrMin= 9.82D-04 ErrMax= 9.82D-04 EMaxC= 1.00D-01 BMatC= 4.46D-04 BMatP= 4.46D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.26D-04 MaxDP=5.89D-03 OVMax= 8.75D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803518499611 Delta-E= -0.000288753134 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803518499611 IErMin= 2 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 4.46D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.57D-05 MaxDP=1.25D-03 DE=-2.89D-04 OVMax= 2.57D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803535276130 Delta-E= -0.000016776519 Rises=F Damp=F DIIS: error= 6.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803535276130 IErMin= 3 ErrMin= 6.61D-05 ErrMax= 6.61D-05 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-02-0.115D+00 0.112D+01 Coeff: -0.606D-02-0.115D+00 0.112D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=3.86D-04 DE=-1.68D-05 OVMax= 6.77D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803536193909 Delta-E= -0.000000917779 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803536193909 IErMin= 4 ErrMin= 3.42D-05 ErrMax= 3.42D-05 EMaxC= 1.00D-01 BMatC= 5.97D-07 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01-0.179D+00 0.529D+00 0.640D+00 Coeff: 0.105D-01-0.179D+00 0.529D+00 0.640D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.21D-06 MaxDP=1.22D-04 DE=-9.18D-07 OVMax= 1.77D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803588978453 Delta-E= -0.000052784544 Rises=F Damp=F DIIS: error= 6.48D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803588978453 IErMin= 1 ErrMin= 6.48D-06 ErrMax= 6.48D-06 EMaxC= 1.00D-01 BMatC= 3.94D-08 BMatP= 3.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.21D-06 MaxDP=1.22D-04 DE=-5.28D-05 OVMax= 6.64D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803588987315 Delta-E= -0.000000008863 Rises=F Damp=F DIIS: error= 6.88D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803588987315 IErMin= 1 ErrMin= 6.48D-06 ErrMax= 6.88D-06 EMaxC= 1.00D-01 BMatC= 1.88D-08 BMatP= 3.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D+00 0.613D+00 Coeff: 0.387D+00 0.613D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=2.06D-05 DE=-8.86D-09 OVMax= 2.36D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803588992314 Delta-E= -0.000000004999 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803588992314 IErMin= 3 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 1.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-01 0.212D+00 0.816D+00 Coeff: -0.280D-01 0.212D+00 0.816D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=9.04D-06 DE=-5.00D-09 OVMax= 9.10D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803588992848 Delta-E= -0.000000000533 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803588992848 IErMin= 4 ErrMin= 3.30D-07 ErrMax= 3.30D-07 EMaxC= 1.00D-01 BMatC= 5.77D-11 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-01 0.490D-01 0.260D+00 0.711D+00 Coeff: -0.204D-01 0.490D-01 0.260D+00 0.711D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.50D-08 MaxDP=1.43D-06 DE=-5.33D-10 OVMax= 1.61D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803588992865 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803588992865 IErMin= 5 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 9.66D-12 BMatP= 5.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-02-0.104D-01-0.135D-01 0.253D+00 0.773D+00 Coeff: -0.282D-02-0.104D-01-0.135D-01 0.253D+00 0.773D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=4.26D-07 DE=-1.70D-11 OVMax= 8.23D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803588992868 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.39D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803588992868 IErMin= 6 ErrMin= 5.39D-08 ErrMax= 5.39D-08 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 9.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-02-0.123D-01-0.473D-01-0.264D-01 0.270D+00 0.814D+00 Coeff: 0.197D-02-0.123D-01-0.473D-01-0.264D-01 0.270D+00 0.814D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=2.14D-07 DE=-3.55D-12 OVMax= 4.02D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803588992868 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803588992868 IErMin= 7 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 3.01D-14 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D-03-0.131D-02-0.702D-02-0.160D-01-0.370D-02 0.118D+00 Coeff-Com: 0.910D+00 Coeff: 0.501D-03-0.131D-02-0.702D-02-0.160D-01-0.370D-02 0.118D+00 Coeff: 0.910D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.32D-09 MaxDP=3.23D-08 DE=-2.27D-13 OVMax= 6.91D-08 SCF Done: E(UB+HF-LYP) = -117.803588993 A.U. after 11 cycles Convg = 0.2319D-08 -V/T = 2.0085 S**2 = 0.9728 KE= 1.168051706377D+02 PE=-4.102427760778D+02 EE= 1.065782228034D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9728, after 0.0505 Leave Link 502 at Tue Mar 17 11:48:22 2009, MaxMem= 157286400 cpu: 17.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:48:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:48:25 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 Tue Mar 17 11:48:31 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-3.37663735D-04 1.58534494D-01 1.74183148D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381739 -0.000655655 0.000398572 2 6 0.001132235 0.000007044 0.000765633 3 6 -0.000102742 0.000017159 -0.000877171 4 1 -0.000172146 0.000383276 -0.000007441 5 1 0.000472130 0.000005964 -0.000130602 6 1 -0.000941675 0.000518438 0.000072734 7 1 -0.000384800 -0.000397567 -0.000636670 8 1 0.000193012 0.000060305 0.000145563 9 1 0.000185724 0.000061035 0.000269381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132235 RMS 0.000465264 Leave Link 716 at Tue Mar 17 11:48:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001206198 RMS 0.000384847 Search for a local minimum. Step number 17 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 Maximum step size ( 0.111) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01892488 RMS(Int)= 0.00026864 Iteration 2 RMS(Cart)= 0.00028203 RMS(Int)= 0.00000878 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82039 -0.00019 0.00065 0.00000 0.00065 2.82104 R2 2.82080 0.00001 0.00072 0.00000 0.00072 2.82152 R3 2.10464 -0.00015 -0.00070 0.00000 -0.00070 2.10394 R4 2.10524 -0.00027 -0.00026 0.00000 -0.00026 2.10498 R5 2.06561 -0.00006 0.00017 0.00000 0.00017 2.06578 R6 2.06330 0.00035 -0.00016 0.00000 -0.00016 2.06314 R7 2.06509 0.00005 0.00008 0.00000 0.00008 2.06517 R8 2.06402 -0.00004 0.00014 0.00000 0.00014 2.06416 A1 2.00748 -0.00083 -0.00357 0.00000 -0.00357 2.00390 A2 1.89976 0.00058 -0.00047 0.00000 -0.00047 1.89929 A3 1.91946 -0.00016 0.00122 0.00000 0.00122 1.92067 A4 1.92042 -0.00016 0.00153 0.00000 0.00152 1.92194 A5 1.89877 0.00065 -0.00078 0.00000 -0.00079 1.89799 A6 1.80739 0.00001 0.00277 0.00000 0.00276 1.81015 A7 2.10831 -0.00096 0.00195 0.00000 0.00194 2.11025 A8 2.11523 -0.00022 0.00296 0.00000 0.00294 2.11817 A9 2.05498 0.00121 -0.00423 0.00000 -0.00425 2.05073 A10 2.10000 -0.00008 -0.00082 0.00000 -0.00085 2.09915 A11 2.11146 0.00005 0.00207 0.00000 0.00205 2.11351 A12 2.06622 0.00006 -0.00035 0.00000 -0.00038 2.06584 D1 0.66271 0.00005 0.02982 0.00000 0.02982 0.69253 D2 -2.58489 0.00032 0.03692 0.00000 0.03692 -2.54797 D3 2.82640 -0.00031 0.02887 0.00000 0.02887 2.85527 D4 -0.42120 -0.00005 0.03597 0.00000 0.03597 -0.38522 D5 -1.48795 -0.00007 0.03254 0.00000 0.03254 -1.45541 D6 1.54764 0.00020 0.03964 0.00000 0.03964 1.58728 D7 0.66354 -0.00003 0.02441 0.00000 0.02441 0.68795 D8 -2.59245 0.00030 0.03327 0.00000 0.03327 -2.55918 D9 -1.48920 -0.00005 0.02647 0.00000 0.02647 -1.46273 D10 1.53800 0.00028 0.03533 0.00000 0.03533 1.57333 D11 2.82517 -0.00033 0.02282 0.00000 0.02282 2.84799 D12 -0.43082 0.00000 0.03168 0.00000 0.03168 -0.39914 Item Value Threshold Converged? Maximum Force 0.001206 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.048748 0.001800 NO RMS Displacement 0.018945 0.001200 NO Predicted change in Energy=-1.093268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:48:36 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 -0.016280 -0.018320 0.002810 2 6 0 1.475643 0.009819 0.046571 3 6 0 -0.667898 1.324836 -0.022149 4 1 0 -0.338538 -0.616759 -0.878996 5 1 0 -0.412972 -0.592589 0.870933 6 1 0 2.005707 0.744710 0.658105 7 1 0 2.073298 -0.754336 -0.454262 8 1 0 -0.235018 2.136287 -0.612462 9 1 0 -1.631682 1.493397 0.463484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492831 0.000000 3 C 1.493083 2.515703 0.000000 4 H 1.113356 2.130851 2.147664 0.000000 5 H 1.113906 2.146937 2.130517 1.751679 0.000000 6 H 2.258331 1.093164 2.819123 3.116370 2.771944 7 H 2.262073 1.091769 3.467541 2.452811 2.822029 8 H 2.251385 2.807588 1.092844 2.767855 3.111092 9 H 2.259874 3.468471 1.092306 2.815534 2.450021 6 7 8 9 6 H 0.000000 7 H 1.867905 0.000000 8 H 2.927743 3.702574 0.000000 9 H 3.718738 4.429610 1.876603 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001157 0.525581 0.000303 2 6 0 1.257391 -0.276761 -0.028821 3 6 0 -1.257670 -0.280464 0.027893 4 1 0 0.031703 1.213684 0.874944 5 1 0 -0.036030 1.213093 -0.875425 6 1 0 1.329398 -1.186738 -0.630288 7 1 0 2.163421 0.069026 0.472676 8 1 0 -1.314267 -1.192201 0.627759 9 1 0 -2.165606 0.073000 -0.465916 --------------------------------------------------------------------- Rotational constants (GHZ): 36.6013771 9.4066506 8.1602886 Leave Link 202 at Tue Mar 17 11:48:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0524153239 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:48:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:48:42 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:48:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.9726 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= -117.831963638810 Leave Link 401 at Tue Mar 17 11:48:46 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.803243104643 DIIS: error= 9.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803243104643 IErMin= 1 ErrMin= 9.81D-04 ErrMax= 9.81D-04 EMaxC= 1.00D-01 BMatC= 4.47D-04 BMatP= 4.47D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.26D-04 MaxDP=5.77D-03 OVMax= 8.81D-03 Cycle 2 Pass 0 IDiag 1: E= -117.803533160350 Delta-E= -0.000290055707 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803533160350 IErMin= 2 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 4.47D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: -0.126D+00 0.113D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.126D+00 0.113D+01 Gap= 0.155 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.61D-05 MaxDP=1.29D-03 DE=-2.90D-04 OVMax= 2.52D-03 Cycle 3 Pass 0 IDiag 1: E= -117.803550101529 Delta-E= -0.000016941179 Rises=F Damp=F DIIS: error= 6.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803550101529 IErMin= 3 ErrMin= 6.66D-05 ErrMax= 6.66D-05 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 1.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-02-0.104D+00 0.111D+01 Coeff: -0.728D-02-0.104D+00 0.111D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=3.94D-04 DE=-1.69D-05 OVMax= 7.03D-04 Cycle 4 Pass 0 IDiag 1: E= -117.803551028765 Delta-E= -0.000000927235 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803551028765 IErMin= 4 ErrMin= 3.50D-05 ErrMax= 3.50D-05 EMaxC= 1.00D-01 BMatC= 6.27D-07 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.180D+00 0.527D+00 0.642D+00 Coeff: 0.106D-01-0.180D+00 0.527D+00 0.642D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=1.24D-04 DE=-9.27D-07 OVMax= 1.83D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.803600812712 Delta-E= -0.000049783947 Rises=F Damp=F DIIS: error= 7.17D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.803600812712 IErMin= 1 ErrMin= 7.17D-06 ErrMax= 7.17D-06 EMaxC= 1.00D-01 BMatC= 3.80D-08 BMatP= 3.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=1.24D-04 DE=-4.98D-05 OVMax= 6.48D-05 Cycle 6 Pass 1 IDiag 1: E= -117.803600821442 Delta-E= -0.000000008730 Rises=F Damp=F DIIS: error= 6.73D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.803600821442 IErMin= 2 ErrMin= 6.73D-06 ErrMax= 6.73D-06 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 3.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D+00 0.615D+00 Coeff: 0.385D+00 0.615D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.06D-05 DE=-8.73D-09 OVMax= 2.35D-05 Cycle 7 Pass 1 IDiag 1: E= -117.803600826247 Delta-E= -0.000000004806 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.803600826247 IErMin= 3 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-01 0.214D+00 0.815D+00 Coeff: -0.287D-01 0.214D+00 0.815D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=3.46D-07 MaxDP=8.88D-06 DE=-4.81D-09 OVMax= 9.31D-06 Cycle 8 Pass 1 IDiag 1: E= -117.803600826770 Delta-E= -0.000000000523 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.803600826770 IErMin= 4 ErrMin= 3.33D-07 ErrMax= 3.33D-07 EMaxC= 1.00D-01 BMatC= 5.77D-11 BMatP= 1.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-01 0.512D-01 0.265D+00 0.705D+00 Coeff: -0.209D-01 0.512D-01 0.265D+00 0.705D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=6.45D-08 MaxDP=1.44D-06 DE=-5.23D-10 OVMax= 1.67D-06 Cycle 9 Pass 1 IDiag 1: E= -117.803600826788 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.803600826788 IErMin= 5 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 9.28D-12 BMatP= 5.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-02-0.110D-01-0.171D-01 0.245D+00 0.785D+00 Coeff: -0.262D-02-0.110D-01-0.171D-01 0.245D+00 0.785D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=4.15D-07 DE=-1.75D-11 OVMax= 9.15D-07 Cycle 10 Pass 1 IDiag 1: E= -117.803600826791 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.20D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.803600826791 IErMin= 6 ErrMin= 5.20D-08 ErrMax= 5.20D-08 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 9.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-02-0.126D-01-0.486D-01-0.266D-01 0.277D+00 0.809D+00 Coeff: 0.208D-02-0.126D-01-0.486D-01-0.266D-01 0.277D+00 0.809D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=2.16D-07 DE=-3.35D-12 OVMax= 4.32D-07 Cycle 11 Pass 1 IDiag 1: E= -117.803600826791 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.80D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.803600826791 IErMin= 7 ErrMin= 9.80D-09 ErrMax= 9.80D-09 EMaxC= 1.00D-01 BMatC= 2.87D-14 BMatP= 1.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-03-0.142D-02-0.716D-02-0.155D-01-0.144D-02 0.118D+00 Coeff-Com: 0.907D+00 Coeff: 0.509D-03-0.142D-02-0.716D-02-0.155D-01-0.144D-02 0.118D+00 Coeff: 0.907D+00 Gap= 0.154 Goal= None Shift= 0.000 Gap= 0.155 Goal= None Shift= 0.000 RMSDP=2.24D-09 MaxDP=2.97D-08 DE=-1.14D-13 OVMax= 6.61D-08 SCF Done: E(UB+HF-LYP) = -117.803600827 A.U. after 11 cycles Convg = 0.2245D-08 -V/T = 2.0086 S**2 = 0.9701 KE= 1.168042632415D+02 PE=-4.102351972702D+02 EE= 1.065749178780D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.9701, after 0.0501 Leave Link 502 at Tue Mar 17 11:49:05 2009, MaxMem= 157286400 cpu: 16.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:49:06 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 Tue Mar 17 11:49:08 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 Tue Mar 17 11:49:14 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.17887547D-04 1.55824687D-01 1.42911313D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378920 -0.000682707 0.000558856 2 6 0.001478865 -0.000006620 0.000944596 3 6 -0.000104780 0.000086533 -0.001029121 4 1 -0.000256876 0.000431148 -0.000016810 5 1 0.000599812 -0.000012297 -0.000221177 6 1 -0.001279956 0.000675818 0.000133014 7 1 -0.000535486 -0.000540702 -0.000837148 8 1 0.000220992 0.000026602 0.000166455 9 1 0.000256349 0.000022224 0.000301335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001478865 RMS 0.000588997 Leave Link 716 at Tue Mar 17 11:49:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001642556 RMS 0.000501271 Search for a local minimum. Step number 18 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 Maximum step size ( 0.111) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.01892995 RMS(Int)= 0.00026890 Iteration 2 RMS(Cart)= 0.00028168 RMS(Int)= 0.00000872 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82104 -0.00033 0.00065 0.00000 0.00065 2.82169 R2 2.82152 -0.00003 0.00072 0.00000 0.00072 2.82224 R3 2.10394 -0.00014 -0.00070 0.00000 -0.00070 2.10324 R4 2.10498 -0.00038 -0.00026 0.00000 -0.00026 2.10471 R5 2.06578 -0.00009 0.00017 0.00000 0.00017 2.06595 R6 2.06314 0.00047 -0.00016 0.00000 -0.00016 2.06299 R7 2.06517 0.00002 0.00008 0.00000 0.00008 2.06526 R8 2.06416 -0.00009 0.00014 0.00000 0.00014 2.06430 A1 2.00390 -0.00101 -0.00357 0.00000 -0.00358 2.00033 A2 1.89929 0.00073 -0.00047 0.00000 -0.00047 1.89883 A3 1.92067 -0.00022 0.00122 0.00000 0.00121 1.92188 A4 1.92194 -0.00022 0.00152 0.00000 0.00152 1.92346 A5 1.89799 0.00082 -0.00079 0.00000 -0.00079 1.89720 A6 1.81015 -0.00001 0.00276 0.00000 0.00276 1.81291 A7 2.11025 -0.00129 0.00194 0.00000 0.00192 2.11217 A8 2.11817 -0.00033 0.00294 0.00000 0.00293 2.12109 A9 2.05073 0.00164 -0.00425 0.00000 -0.00427 2.04646 A10 2.09915 -0.00009 -0.00085 0.00000 -0.00087 2.09828 A11 2.11351 0.00000 0.00205 0.00000 0.00203 2.11554 A12 2.06584 0.00012 -0.00038 0.00000 -0.00040 2.06544 D1 0.69253 0.00006 0.02982 0.00000 0.02982 0.72234 D2 -2.54797 0.00038 0.03692 0.00000 0.03692 -2.51105 D3 2.85527 -0.00037 0.02887 0.00000 0.02887 2.88414 D4 -0.38522 -0.00005 0.03597 0.00000 0.03597 -0.34925 D5 -1.45541 -0.00011 0.03254 0.00000 0.03254 -1.42287 D6 1.58728 0.00021 0.03964 0.00000 0.03964 1.62692 D7 0.68795 -0.00001 0.02441 0.00000 0.02441 0.71235 D8 -2.55918 0.00036 0.03327 0.00000 0.03327 -2.52591 D9 -1.46273 -0.00006 0.02647 0.00000 0.02647 -1.43626 D10 1.57333 0.00031 0.03533 0.00000 0.03533 1.60866 D11 2.84799 -0.00038 0.02282 0.00000 0.02282 2.87082 D12 -0.39914 -0.00001 0.03168 0.00000 0.03168 -0.36745 Item Value Threshold Converged? Maximum Force 0.001643 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.047688 0.001800 NO RMS Displacement 0.018950 0.001200 NO Predicted change in Energy=-1.152499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:49:18 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 -0.018260 -0.020911 0.002907 2 6 0 1.473806 0.010166 0.051311 3 6 0 -0.667679 1.323617 -0.027551 4 1 0 -0.335998 -0.621361 -0.878703 5 1 0 -0.417920 -0.590927 0.872292 6 1 0 2.002117 0.728937 0.683340 7 1 0 2.077603 -0.733148 -0.472798 8 1 0 -0.243623 2.125693 -0.636855 9 1 0 -1.617785 1.504978 0.480088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493174 0.000000 3 C 1.493462 2.513430 0.000000 4 H 1.112984 2.130527 2.148816 0.000000 5 H 1.113767 2.148011 2.130159 1.753175 0.000000 6 H 2.259908 1.093254 2.826096 3.119305 2.763028 7 H 2.264114 1.091685 3.459060 2.450046 2.838508 8 H 2.251221 2.810443 1.092886 2.759226 3.112544 9 H 2.261531 3.460671 1.092378 2.830301 2.446695 6 7 8 9 6 H 0.000000 7 H 1.865488 0.000000 8 H 2.955873 3.686187 0.000000 9 H 3.707727 4.424148 1.876478 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001479 0.527815 -0.000396 2 6 0 -1.256135 -0.276546 0.030884 3 6 0 1.256553 -0.281100 -0.030028 4 1 0 -0.033890 1.214736 -0.875395 5 1 0 0.039343 1.213771 0.876249 6 1 0 -1.337045 -1.171642 0.653348 7 1 0 -2.155027 0.048594 -0.496424 8 1 0 1.316922 -1.180454 -0.648023 9 1 0 2.158321 0.053979 0.487492 --------------------------------------------------------------------- Rotational constants (GHZ): 36.4140899 9.4078468 8.1793984 Leave Link 202 at Tue Mar 17 11:49:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.0492788310 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:49:21 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 Tue Mar 17 11:49:23 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:49:25 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 1.0052 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= -117.832326679504 Leave Link 401 at Tue Mar 17 11:49:28 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -113.193955442705 DIIS: error= 7.99D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -113.193955442705 IErMin= 1 ErrMin= 7.99D-02 ErrMax= 7.99D-02 EMaxC= 1.00D-01 BMatC= 3.70D+00 BMatP= 3.70D+00 IDIUse=3 WtCom= 2.01D-01 WtEn= 7.99D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=4.75D-02 MaxDP=6.81D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.630157731074 Delta-E= -4.436202288369 Rises=F Damp=F DIIS: error= 3.41D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.630157731074 IErMin= 2 ErrMin= 3.41D-02 ErrMax= 3.41D-02 EMaxC= 1.00D-01 BMatC= 4.42D-01 BMatP= 3.70D+00 IDIUse=3 WtCom= 6.59D-01 WtEn= 3.41D-01 Coeff-Com: 0.888D-01 0.911D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.585D-01 0.942D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.056 Goal= None Shift= 0.000 RMSDP=9.86D-03 MaxDP=1.26D-01 DE=-4.44D+00 OVMax= 1.96D-01 Cycle 3 Pass 0 IDiag 1: E= -117.598671487737 Delta-E= 0.031486243337 Rises=F Damp=F DIIS: error= 3.82D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.630157731074 IErMin= 2 ErrMin= 3.41D-02 ErrMax= 3.82D-02 EMaxC= 1.00D-01 BMatC= 5.79D-01 BMatP= 4.42D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.551D+00 0.449D+00 Coeff: 0.000D+00 0.551D+00 0.449D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=5.37D-03 MaxDP=6.06D-02 DE= 3.15D-02 OVMax= 1.03D-01 Cycle 4 Pass 0 IDiag 1: E= -117.763934389252 Delta-E= -0.165262901515 Rises=F Damp=F DIIS: error= 6.13D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.763934389252 IErMin= 4 ErrMin= 6.13D-03 ErrMax= 6.13D-03 EMaxC= 1.00D-01 BMatC= 6.59D-03 BMatP= 4.42D-01 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.13D-02 Coeff-Com: -0.333D-03 0.212D+00 0.173D+00 0.615D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.313D-03 0.199D+00 0.163D+00 0.638D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.71D-03 MaxDP=5.14D-02 DE=-1.65D-01 OVMax= 2.09D-01 Cycle 5 Pass 0 IDiag 1: E= -117.741085915311 Delta-E= 0.022848473941 Rises=F Damp=F DIIS: error= 2.18D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.763934389252 IErMin= 4 ErrMin= 6.13D-03 ErrMax= 2.18D-02 EMaxC= 1.00D-01 BMatC= 7.28D-02 BMatP= 6.59D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.828D+00 0.172D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.828D+00 0.172D+00 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.68D-03 MaxDP=3.35D-02 DE= 2.28D-02 OVMax= 1.44D-01 Cycle 6 Pass 0 IDiag 1: E= -117.765767737322 Delta-E= -0.024681822011 Rises=F Damp=F DIIS: error= 7.53D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.765767737322 IErMin= 4 ErrMin= 6.13D-03 ErrMax= 7.53D-03 EMaxC= 1.00D-01 BMatC= 5.69D-03 BMatP= 6.59D-03 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.53D-02 Coeff-Com: -0.646D-04 0.321D-01 0.248D-01 0.444D+00-0.206D-01 0.519D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.317D+00 0.000D+00 0.683D+00 Coeff: -0.597D-04 0.297D-01 0.230D-01 0.435D+00-0.190D-01 0.532D+00 Gap= 0.064 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.08D-03 MaxDP=2.37D-02 DE=-2.47D-02 OVMax= 1.02D-01 Cycle 7 Pass 0 IDiag 1: E= -117.770143950646 Delta-E= -0.004376213324 Rises=F Damp=F DIIS: error= 4.36D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.770143950646 IErMin= 7 ErrMin= 4.36D-03 ErrMax= 4.36D-03 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 5.69D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.36D-02 Coeff-Com: -0.217D-03 0.312D-01 0.251D-01 0.655D+00-0.941D-01 0.947D+00 Coeff-Com: -0.565D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.208D-03 0.298D-01 0.240D-01 0.627D+00-0.900D-01 0.906D+00 Coeff: -0.497D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.061 Goal= None Shift= 0.000 RMSDP=1.29D-03 MaxDP=2.06D-02 DE=-4.38D-03 OVMax= 9.75D-02 Cycle 8 Pass 0 IDiag 1: E= -117.766667171090 Delta-E= 0.003476779556 Rises=F Damp=F DIIS: error= 2.41D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -117.770143950646 IErMin= 8 ErrMin= 2.41D-03 ErrMax= 2.41D-03 EMaxC= 1.00D-01 BMatC= 3.50D-04 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.172D-05 0.225D-02 0.223D-02 0.329D+00-0.151D+00 0.669D+00 Coeff-Com: -0.950D+00 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.262D-01 Coeff-En: 0.000D+00 0.974D+00 Coeff: -0.172D-05 0.225D-02 0.223D-02 0.329D+00-0.151D+00 0.669D+00 Coeff: -0.950D+00 0.110D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.12D-03 MaxDP=1.72D-02 DE= 3.48D-03 OVMax= 7.99D-02 Cycle 9 Pass 0 IDiag 1: E= -117.765824308716 Delta-E= 0.000842862373 Rises=F Damp=F DIIS: error= 4.30D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -117.770143950646 IErMin= 9 ErrMin= 4.30D-04 ErrMax= 4.30D-04 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 3.50D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.30D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.160D-04 0.463D-03 0.384D-03 0.112D+00-0.657D-01 0.244D+00 Coeff-Com: -0.333D+00 0.437D+00 0.604D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.160D-04 0.463D-03 0.384D-03 0.112D+00-0.657D-01 0.244D+00 Coeff: -0.333D+00 0.437D+00 0.604D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.81D-05 MaxDP=1.07D-03 DE= 8.43D-04 OVMax= 4.64D-03 Cycle 10 Pass 0 IDiag 1: E= -117.765823074702 Delta-E= 0.000001234015 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -117.770143950646 IErMin=10 ErrMin= 1.91D-04 ErrMax= 1.91D-04 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 1.96D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.680D-05 0.211D-03-0.254D-04-0.227D-02-0.191D-02-0.321D-02 Coeff-Com: 0.386D-01-0.374D-01-0.145D+00 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.680D-05 0.211D-03-0.254D-04-0.227D-02-0.191D-02-0.321D-02 Coeff: 0.386D-01-0.374D-01-0.145D+00 0.115D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=5.63D-05 MaxDP=1.01D-03 DE= 1.23D-06 OVMax= 4.56D-03 Cycle 11 Pass 0 IDiag 1: E= -117.765822290014 Delta-E= 0.000000784688 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 7 EnMin= -117.770143950646 IErMin=11 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 2.92D-08 BMatP= 2.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.910D-06-0.178D-04-0.688D-04 0.285D-03-0.622D-03 0.481D-03 Coeff-Com: -0.377D-02 0.720D-03 0.212D-01 0.664D-02 0.975D+00 Coeff: -0.910D-06-0.178D-04-0.688D-04 0.285D-03-0.622D-03 0.481D-03 Coeff: -0.377D-02 0.720D-03 0.212D-01 0.664D-02 0.975D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.65D-04 DE= 7.85D-07 OVMax= 7.20D-04 Cycle 12 Pass 0 IDiag 1: E= -117.765822207481 Delta-E= 0.000000082533 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin= 7 EnMin= -117.770143950646 IErMin=12 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 2.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-06 0.238D-05-0.126D-05-0.663D-03 0.478D-03-0.166D-02 Coeff-Com: 0.165D-02-0.379D-02 0.141D-02-0.274D-01 0.169D+00 0.861D+00 Coeff: -0.512D-06 0.238D-05-0.126D-05-0.663D-03 0.478D-03-0.166D-02 Coeff: 0.165D-02-0.379D-02 0.141D-02-0.274D-01 0.169D+00 0.861D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.30D-07 MaxDP=1.04D-05 DE= 8.25D-08 OVMax= 4.93D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 13 Pass 1 IDiag 1: E= -117.765871748783 Delta-E= -0.000049541302 Rises=F Damp=F DIIS: error= 6.26D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.765871748783 IErMin= 1 ErrMin= 6.26D-06 ErrMax= 6.26D-06 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=7.30D-07 MaxDP=1.04D-05 DE=-4.95D-05 OVMax= 5.45D-05 Cycle 14 Pass 1 IDiag 1: E= -117.765871755693 Delta-E= -0.000000006910 Rises=F Damp=F DIIS: error= 3.71D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.765871755693 IErMin= 2 ErrMin= 3.71D-06 ErrMax= 3.71D-06 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.712D-01 0.929D+00 Coeff: 0.712D-01 0.929D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=4.40D-05 DE=-6.91D-09 OVMax= 1.95D-04 Cycle 15 Pass 1 IDiag 1: E= -117.765871735845 Delta-E= 0.000000019848 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.765871755693 IErMin= 2 ErrMin= 3.71D-06 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 6.18D-08 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.877D+00 0.138D+00 Coeff: -0.148D-01 0.877D+00 0.138D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=3.51D-05 DE= 1.98D-08 OVMax= 1.54D-04 Cycle 16 Pass 1 IDiag 1: E= -117.765871757574 Delta-E= -0.000000021729 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.765871757574 IErMin= 4 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-01 0.591D+00 0.993D-01 0.325D+00 Coeff: -0.155D-01 0.591D+00 0.993D-01 0.325D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=6.21D-07 MaxDP=1.03D-05 DE=-2.17D-08 OVMax= 4.54D-05 Cycle 17 Pass 1 IDiag 1: E= -117.765871759331 Delta-E= -0.000000001757 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.765871759331 IErMin= 4 ErrMin= 2.79D-06 ErrMax= 3.46D-06 EMaxC= 1.00D-01 BMatC= 8.22D-10 BMatP= 5.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-01 0.639D+00 0.127D+00 0.128D+01-0.102D+01 Coeff: -0.318D-01 0.639D+00 0.127D+00 0.128D+01-0.102D+01 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=2.41D-05 DE=-1.76D-09 OVMax= 1.10D-04 Cycle 18 Pass 1 IDiag 1: E= -117.765871756230 Delta-E= 0.000000003101 Rises=F Damp=F DIIS: error= 6.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -117.765871759331 IErMin= 6 ErrMin= 6.60D-07 ErrMax= 6.60D-07 EMaxC= 1.00D-01 BMatC= 5.01D-11 BMatP= 5.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.151D+00 0.373D-01 0.681D+00-0.667D+00 0.810D+00 Coeff: -0.117D-01 0.151D+00 0.373D-01 0.681D+00-0.667D+00 0.810D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=5.57D-06 DE= 3.10D-09 OVMax= 2.40D-05 Cycle 19 Pass 1 IDiag 1: E= -117.765871756125 Delta-E= 0.000000000105 Rises=F Damp=F DIIS: error= 4.76D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -117.765871759331 IErMin= 7 ErrMin= 4.76D-08 ErrMax= 4.76D-08 EMaxC= 1.00D-01 BMatC= 6.52D-13 BMatP= 5.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03-0.997D-02 0.209D-03 0.625D-01-0.722D-01 0.136D+00 Coeff-Com: 0.884D+00 Coeff: -0.263D-03-0.997D-02 0.209D-03 0.625D-01-0.722D-01 0.136D+00 Coeff: 0.884D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=2.65D-07 DE= 1.05D-10 OVMax= 9.01D-07 Cycle 20 Pass 1 IDiag 1: E= -117.765871756125 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.10D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -117.765871759331 IErMin= 8 ErrMin= 2.10D-08 ErrMax= 2.10D-08 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 6.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.928D-03-0.158D-01-0.306D-02-0.401D-01 0.351D-01-0.323D-01 Coeff-Com: 0.285D+00 0.770D+00 Coeff: 0.928D-03-0.158D-01-0.306D-02-0.401D-01 0.351D-01-0.323D-01 Coeff: 0.285D+00 0.770D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 RMSDP=4.84D-09 MaxDP=6.64D-08 DE= 8.53D-14 OVMax= 1.89D-07 SCF Done: E(UB+HF-LYP) = -117.765871756 A.U. after 20 cycles Convg = 0.4841D-08 -V/T = 2.0096 S**2 = 0.0000 KE= 1.166454905492D+02 PE=-4.100191086495D+02 EE= 1.065584675131D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 11:49:55 2009, MaxMem= 157286400 cpu: 25.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:49:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:49:58 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 Tue Mar 17 11:50:05 2009, MaxMem= 157286400 cpu: 4.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.71277417D-04 3.02612643D-01-8.87326531D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010844784 0.017557527 0.000397600 2 6 -0.015851211 -0.005184407 0.014201849 3 6 0.003458338 -0.017656391 -0.014346563 4 1 -0.001074474 -0.000056037 -0.000292344 5 1 0.000676122 -0.000788134 0.000014371 6 1 -0.003220137 0.001451725 -0.001911571 7 1 -0.001064468 0.004153700 -0.007170307 8 1 0.001430855 -0.001242500 0.002312778 9 1 0.004800192 0.001764517 0.006794187 ------------------------------------------------------------------- Cartesian Forces: Max 0.017656391 RMS 0.007709797 Leave Link 716 at Tue Mar 17 11:50:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019946432 RMS 0.005787652 Search for a local minimum. Step number 19 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 18 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03020890 RMS(Int)= 0.00014096 Iteration 2 RMS(Cart)= 0.00016101 RMS(Int)= 0.00002466 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82169 -0.01995 0.00000 -0.05000 -0.05000 2.77169 R2 2.82224 -0.01953 0.00000 -0.04896 -0.04896 2.77327 R3 2.10324 0.00057 0.00000 0.00142 0.00142 2.10466 R4 2.10471 0.00017 0.00000 0.00043 0.00043 2.10515 R5 2.06595 -0.00171 0.00000 -0.00427 -0.00427 2.06168 R6 2.06299 0.00002 0.00000 0.00006 0.00006 2.06305 R7 2.06526 -0.00164 0.00000 -0.00412 -0.00412 2.06113 R8 2.06430 -0.00073 0.00000 -0.00182 -0.00182 2.06247 A1 2.00033 -0.00766 0.00000 -0.01919 -0.01918 1.98114 A2 1.89883 0.00492 0.00000 0.01234 0.01232 1.91115 A3 1.92188 -0.00033 0.00000 -0.00083 -0.00080 1.92108 A4 1.92346 -0.00010 0.00000 -0.00024 -0.00021 1.92325 A5 1.89720 0.00482 0.00000 0.01209 0.01206 1.90926 A6 1.81291 -0.00103 0.00000 -0.00258 -0.00260 1.81031 A7 2.11217 -0.00268 0.00000 -0.00672 -0.00675 2.10542 A8 2.12109 0.00008 0.00000 0.00020 0.00017 2.12127 A9 2.04646 0.00305 0.00000 0.00764 0.00761 2.05407 A10 2.09828 -0.00116 0.00000 -0.00290 -0.00293 2.09535 A11 2.11554 0.00051 0.00000 0.00129 0.00126 2.11679 A12 2.06544 0.00115 0.00000 0.00287 0.00284 2.06828 D1 0.72234 -0.00055 0.00000 -0.00139 -0.00135 0.72100 D2 -2.51105 0.00551 0.00000 0.01380 0.01385 -2.49720 D3 2.88414 -0.00234 0.00000 -0.00585 -0.00588 2.87826 D4 -0.34925 0.00372 0.00000 0.00934 0.00931 -0.33994 D5 -1.42287 -0.00106 0.00000 -0.00265 -0.00266 -1.42554 D6 1.62692 0.00500 0.00000 0.01254 0.01253 1.63945 D7 0.71235 -0.00032 0.00000 -0.00080 -0.00076 0.71159 D8 -2.52591 0.00593 0.00000 0.01486 0.01490 -2.51101 D9 -1.43626 -0.00111 0.00000 -0.00278 -0.00279 -1.43905 D10 1.60866 0.00514 0.00000 0.01288 0.01287 1.62153 D11 2.87082 -0.00246 0.00000 -0.00618 -0.00621 2.86461 D12 -0.36745 0.00378 0.00000 0.00948 0.00946 -0.35799 Item Value Threshold Converged? Maximum Force 0.019946 0.000450 NO RMS Force 0.005788 0.000300 NO Maximum Displacement 0.080649 0.001800 NO RMS Displacement 0.030177 0.001200 NO Predicted change in Energy=-3.179090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:50:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018521 -0.022350 0.002725 2 6 0 1.446663 0.022211 0.052764 3 6 0 -0.643854 1.304919 -0.029308 4 1 0 -0.342380 -0.621301 -0.878630 5 1 0 -0.413427 -0.596415 0.871911 6 1 0 1.959439 0.748810 0.684728 7 1 0 2.058727 -0.708363 -0.479669 8 1 0 -0.209091 2.099064 -0.637545 9 1 0 -1.585296 1.500469 0.487057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466715 0.000000 3 C 1.467553 2.454045 0.000000 4 H 1.113738 2.117139 2.126631 0.000000 5 H 1.113995 2.124532 2.116687 1.752158 0.000000 6 H 2.229830 1.090992 2.756128 3.101558 2.734075 7 H 2.240151 1.091717 3.400011 2.435583 2.819725 8 H 2.224109 2.744333 1.090705 2.734277 3.096097 9 H 2.237932 3.400976 1.091415 2.812801 2.432758 6 7 8 9 6 H 0.000000 7 H 1.867895 0.000000 8 H 2.876476 3.612419 0.000000 9 H 3.628941 4.369485 1.875364 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000908 0.527353 -0.000237 2 6 0 -1.226279 -0.275210 0.033787 3 6 0 1.226848 -0.278682 -0.033258 4 1 0 -0.029721 1.216576 -0.874563 5 1 0 0.033123 1.213896 0.876466 6 1 0 -1.288734 -1.169220 0.655968 7 1 0 -2.126241 0.034597 -0.500941 8 1 0 1.273800 -1.176541 -0.650739 9 1 0 2.128913 0.039927 0.492054 --------------------------------------------------------------------- Rotational constants (GHZ): 36.4790249 9.8186203 8.4970196 Leave Link 202 at Tue Mar 17 11:50:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.9272581861 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:50:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:50:14 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:50:16 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.839277354958 Leave Link 401 at Tue Mar 17 11:50:18 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.767189855937 DIIS: error= 1.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.767189855937 IErMin= 1 ErrMin= 1.06D-03 ErrMax= 1.06D-03 EMaxC= 1.00D-01 BMatC= 9.10D-04 BMatP= 9.10D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 GapD= 0.065 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.98D-04 MaxDP=3.73D-03 OVMax= 7.54D-03 Cycle 2 Pass 0 IDiag 1: E= -117.767391450898 Delta-E= -0.000201594961 Rises=F Damp=T DIIS: error= 5.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767391450898 IErMin= 2 ErrMin= 5.82D-04 ErrMax= 5.82D-04 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 9.10D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.82D-03 Coeff-Com: -0.749D+00 0.175D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.745D+00 0.174D+01 Gap= 0.064 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.53D-04 MaxDP=1.90D-03 DE=-2.02D-04 OVMax= 2.81D-03 Cycle 3 Pass 0 IDiag 1: E= -117.767592679052 Delta-E= -0.000201228154 Rises=F Damp=F DIIS: error= 4.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.767592679052 IErMin= 3 ErrMin= 4.30D-04 ErrMax= 4.30D-04 EMaxC= 1.00D-01 BMatC= 7.05D-05 BMatP= 2.28D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.30D-03 Coeff-Com: -0.493D+00 0.934D+00 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.491D+00 0.930D+00 0.561D+00 Gap= 0.064 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.06D-05 MaxDP=1.20D-03 DE=-2.01D-04 OVMax= 3.21D-03 Cycle 4 Pass 0 IDiag 1: E= -117.767605307583 Delta-E= -0.000012628531 Rises=F Damp=F DIIS: error= 3.23D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.767605307583 IErMin= 4 ErrMin= 3.23D-04 ErrMax= 3.23D-04 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 7.05D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 Coeff-Com: -0.397D+00 0.748D+00 0.465D+00 0.185D+00 Coeff-En: 0.000D+00 0.000D+00 0.199D+00 0.801D+00 Coeff: -0.396D+00 0.745D+00 0.464D+00 0.187D+00 Gap= 0.064 Goal= None Shift= 0.000 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.94D-05 MaxDP=7.79D-04 DE=-1.26D-05 OVMax= 3.36D-03 Cycle 5 Pass 0 IDiag 1: E= -117.767610934490 Delta-E= -0.000005626907 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.767610934490 IErMin= 5 ErrMin= 1.34D-04 ErrMax= 1.34D-04 EMaxC= 1.00D-01 BMatC= 3.55D-06 BMatP= 1.99D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.521D-01 0.934D-01 0.861D-01 0.273D+00 0.599D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.262D+00 0.738D+00 Coeff: -0.520D-01 0.933D-01 0.860D-01 0.273D+00 0.600D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=2.34D-04 DE=-5.63D-06 OVMax= 9.95D-04 Cycle 6 Pass 0 IDiag 1: E= -117.767612150042 Delta-E= -0.000001215552 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.767612150042 IErMin= 6 ErrMin= 7.49D-06 ErrMax= 7.49D-06 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 3.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-03-0.746D-03 0.805D-02 0.797D-01 0.191D+00 0.723D+00 Coeff: -0.475D-03-0.746D-03 0.805D-02 0.797D-01 0.191D+00 0.723D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.65D-05 DE=-1.22D-06 OVMax= 4.62D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.767654288037 Delta-E= -0.000042137994 Rises=F Damp=F DIIS: error= 6.44D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.767654288037 IErMin= 1 ErrMin= 6.44D-06 ErrMax= 6.44D-06 EMaxC= 1.00D-01 BMatC= 2.18D-08 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.65D-05 DE=-4.21D-05 OVMax= 3.58D-05 Cycle 8 Pass 1 IDiag 1: E= -117.767654295498 Delta-E= -0.000000007461 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.767654295498 IErMin= 2 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 4.19D-09 BMatP= 2.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D+00 0.797D+00 Coeff: 0.203D+00 0.797D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.27D-07 MaxDP=1.80D-05 DE=-7.46D-09 OVMax= 4.78D-05 Cycle 9 Pass 1 IDiag 1: E= -117.767654294975 Delta-E= 0.000000000523 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.767654295498 IErMin= 2 ErrMin= 2.50D-06 ErrMax= 4.57D-06 EMaxC= 1.00D-01 BMatC= 5.36D-09 BMatP= 4.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-01 0.528D+00 0.447D+00 Coeff: 0.244D-01 0.528D+00 0.447D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.77D-05 DE= 5.23D-10 OVMax= 1.13D-04 Cycle 10 Pass 1 IDiag 1: E= -117.767654290827 Delta-E= 0.000000004148 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.767654295498 IErMin= 2 ErrMin= 2.50D-06 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 4.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-01 0.366D+00 0.480D+00 0.178D+00 Coeff: -0.239D-01 0.366D+00 0.480D+00 0.178D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.90D-05 DE= 4.15D-09 OVMax= 8.07D-05 Cycle 11 Pass 1 IDiag 1: E= -117.767654296882 Delta-E= -0.000000006055 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.767654296882 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 7.99D-11 BMatP= 4.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-01 0.318D+00 0.419D+00 0.156D+00 0.128D+00 Coeff: -0.209D-01 0.318D+00 0.419D+00 0.156D+00 0.128D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.55D-06 DE=-6.05D-09 OVMax= 7.23D-06 Cycle 12 Pass 1 IDiag 1: E= -117.767654296996 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.767654296996 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 7.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-01 0.124D+00 0.187D+00 0.827D-01 0.524D+01-0.463D+01 Coeff: -0.122D-01 0.124D+00 0.187D+00 0.827D-01 0.524D+01-0.463D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=1.02D-05 DE=-1.14D-10 OVMax= 4.73D-05 Cycle 13 Pass 1 IDiag 1: E= -117.767654296567 Delta-E= 0.000000000429 Rises=F Damp=F DIIS: error= 7.61D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -117.767654296996 IErMin= 7 ErrMin= 7.61D-08 ErrMax= 7.61D-08 EMaxC= 1.00D-01 BMatC= 2.73D-12 BMatP= 7.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-02 0.278D-01 0.466D-01 0.231D-01 0.254D+01-0.225D+01 Coeff-Com: 0.619D+00 Coeff: -0.362D-02 0.278D-01 0.466D-01 0.231D-01 0.254D+01-0.225D+01 Coeff: 0.619D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=7.01D-07 DE= 4.29D-10 OVMax= 2.81D-06 Cycle 14 Pass 1 IDiag 1: E= -117.767654296566 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -117.767654296996 IErMin= 8 ErrMin= 2.12D-08 ErrMax= 2.12D-08 EMaxC= 1.00D-01 BMatC= 1.49D-13 BMatP= 2.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.594D-02-0.779D-02-0.281D-02 0.287D+00-0.256D+00 Coeff-Com: 0.224D+00 0.761D+00 Coeff: 0.236D-03-0.594D-02-0.779D-02-0.281D-02 0.287D+00-0.256D+00 Coeff: 0.224D+00 0.761D+00 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.21D-09 MaxDP=5.82D-08 DE= 9.09D-13 OVMax= 1.92D-07 SCF Done: E(UB+HF-LYP) = -117.767654297 A.U. after 14 cycles Convg = 0.4209D-08 -V/T = 2.0087 S**2 = 0.0000 KE= 1.167503373724D+02 PE=-4.118560432980D+02 EE= 1.074107934429D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 11:50:39 2009, MaxMem= 157286400 cpu: 19.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:50:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:50:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 11:50:49 2009, MaxMem= 157286400 cpu: 4.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.85920756D-04 3.09975568D-01-1.22395819D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002995878 0.005280833 -0.000084744 2 6 -0.000822846 -0.007136851 0.013134303 3 6 -0.004739000 -0.005298957 -0.013416151 4 1 -0.000629304 -0.000861037 -0.000075854 5 1 -0.000418554 -0.000873152 0.000038550 6 1 -0.001654154 0.001306333 -0.000619491 7 1 -0.000012564 0.004843578 -0.006989623 8 1 0.000977952 -0.000132571 0.000912375 9 1 0.004302592 0.002871824 0.007100635 ------------------------------------------------------------------- Cartesian Forces: Max 0.013416151 RMS 0.004905517 Leave Link 716 at Tue Mar 17 11:50:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005996027 RMS 0.002663437 Search for a local minimum. Step number 20 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 18 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04190196 RMS(Int)= 0.00074606 Iteration 2 RMS(Cart)= 0.00076419 RMS(Int)= 0.00017252 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77169 -0.00233 0.00000 -0.01942 -0.01942 2.75227 R2 2.77327 -0.00243 0.00000 -0.02025 -0.02025 2.75303 R3 2.10466 0.00071 0.00000 0.00589 0.00589 2.11055 R4 2.10515 0.00063 0.00000 0.00524 0.00524 2.11039 R5 2.06168 -0.00026 0.00000 -0.00221 -0.00221 2.05947 R6 2.06305 0.00016 0.00000 0.00133 0.00133 2.06437 R7 2.06113 -0.00021 0.00000 -0.00178 -0.00178 2.05935 R8 2.06247 0.00016 0.00000 0.00134 0.00134 2.06382 A1 1.98114 -0.00429 0.00000 -0.03577 -0.03569 1.94545 A2 1.91115 0.00355 0.00000 0.02958 0.02953 1.94068 A3 1.92108 -0.00075 0.00000 -0.00626 -0.00610 1.91498 A4 1.92325 -0.00058 0.00000 -0.00481 -0.00463 1.91861 A5 1.90926 0.00339 0.00000 0.02829 0.02820 1.93746 A6 1.81031 -0.00101 0.00000 -0.00838 -0.00839 1.80192 A7 2.10542 -0.00213 0.00000 -0.01775 -0.01805 2.08736 A8 2.12127 0.00102 0.00000 0.00847 0.00817 2.12944 A9 2.05407 0.00147 0.00000 0.01226 0.01196 2.06603 A10 2.09535 -0.00101 0.00000 -0.00839 -0.00872 2.08663 A11 2.11679 0.00134 0.00000 0.01116 0.01082 2.12762 A12 2.06828 0.00007 0.00000 0.00057 0.00023 2.06851 D1 0.72100 -0.00011 0.00000 -0.00090 -0.00068 0.72031 D2 -2.49720 0.00558 0.00000 0.04657 0.04679 -2.45042 D3 2.87826 -0.00124 0.00000 -0.01030 -0.01042 2.86784 D4 -0.33994 0.00446 0.00000 0.03716 0.03705 -0.30289 D5 -1.42554 -0.00089 0.00000 -0.00742 -0.00752 -1.43306 D6 1.63945 0.00480 0.00000 0.04004 0.03995 1.67940 D7 0.71159 0.00013 0.00000 0.00107 0.00127 0.71286 D8 -2.51101 0.00600 0.00000 0.05000 0.05020 -2.46081 D9 -1.43905 -0.00097 0.00000 -0.00808 -0.00816 -1.44721 D10 1.62153 0.00490 0.00000 0.04085 0.04077 1.66230 D11 2.86461 -0.00133 0.00000 -0.01110 -0.01122 2.85339 D12 -0.35799 0.00454 0.00000 0.03783 0.03771 -0.32028 Item Value Threshold Converged? Maximum Force 0.005996 0.000450 NO RMS Force 0.002663 0.000300 NO Maximum Displacement 0.105361 0.001800 NO RMS Displacement 0.042121 0.001200 NO Predicted change in Energy=-3.345707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:50:53 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 -0.027740 -0.039287 0.001695 2 6 0 1.425839 0.030748 0.060175 3 6 0 -0.624344 1.289205 -0.037734 4 1 0 -0.368112 -0.635738 -0.879074 5 1 0 -0.412069 -0.625118 0.871330 6 1 0 1.903685 0.775093 0.696830 7 1 0 2.061743 -0.660989 -0.497054 8 1 0 -0.165628 2.066545 -0.648392 9 1 0 -1.541112 1.526586 0.506256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456440 0.000000 3 C 1.456839 2.407602 0.000000 4 H 1.116854 2.131819 2.116344 0.000000 5 H 1.116768 2.113300 2.129810 1.750989 0.000000 6 H 2.208355 1.089824 2.682317 3.104027 2.711782 7 H 2.236337 1.092418 3.351013 2.459832 2.827279 8 H 2.208202 2.679422 1.089762 2.719660 3.100861 9 H 2.235359 3.352508 1.092125 2.823245 2.457203 6 7 8 9 6 H 0.000000 7 H 1.874213 0.000000 8 H 2.785593 3.524703 0.000000 9 H 3.530961 4.332744 1.875292 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000193 0.541188 -0.000172 2 6 0 -1.203156 -0.278300 0.039910 3 6 0 1.203115 -0.279643 -0.040133 4 1 0 -0.014554 1.237713 -0.873097 5 1 0 0.015463 1.231416 0.877623 6 1 0 -1.226574 -1.169914 0.666163 7 1 0 -2.102567 -0.014090 -0.521010 8 1 0 1.222517 -1.175011 -0.661035 9 1 0 2.104804 -0.009584 0.513728 --------------------------------------------------------------------- Rotational constants (GHZ): 35.5196873 10.1697833 8.7259070 Leave Link 202 at Tue Mar 17 11:50:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.3723527265 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:50:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:51:00 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:51:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.842846785198 Leave Link 401 at Tue Mar 17 11:51:04 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.768311317988 DIIS: error= 1.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.768311317988 IErMin= 1 ErrMin= 1.85D-03 ErrMax= 1.85D-03 EMaxC= 1.00D-01 BMatC= 1.65D-03 BMatP= 1.65D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 GapD= 0.074 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.79D-04 MaxDP=7.74D-03 OVMax= 1.57D-02 Cycle 2 Pass 0 IDiag 1: E= -117.768737779324 Delta-E= -0.000426461336 Rises=F Damp=T DIIS: error= 1.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.768737779324 IErMin= 2 ErrMin= 1.03D-03 ErrMax= 1.03D-03 EMaxC= 1.00D-01 BMatC= 4.72D-04 BMatP= 1.65D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: -0.111D+01 0.211D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.110D+01 0.210D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.72D-04 MaxDP=4.72D-03 DE=-4.26D-04 OVMax= 4.04D-03 Cycle 3 Pass 0 IDiag 1: E= -117.769213948288 Delta-E= -0.000476168963 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.769213948288 IErMin= 3 ErrMin= 2.35D-04 ErrMax= 2.35D-04 EMaxC= 1.00D-01 BMatC= 3.11D-05 BMatP= 4.72D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: -0.649D+00 0.121D+01 0.443D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.648D+00 0.120D+01 0.445D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=8.76D-05 MaxDP=1.58D-03 DE=-4.76D-04 OVMax= 5.67D-03 Cycle 4 Pass 0 IDiag 1: E= -117.769204716749 Delta-E= 0.000009231539 Rises=F Damp=F DIIS: error= 5.19D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -117.769213948288 IErMin= 3 ErrMin= 2.35D-04 ErrMax= 5.19D-04 EMaxC= 1.00D-01 BMatC= 5.47D-05 BMatP= 3.11D-05 IDIUse=3 WtCom= 3.05D-01 WtEn= 6.95D-01 Coeff-Com: -0.473D+00 0.873D+00 0.420D+00 0.180D+00 Coeff-En: 0.000D+00 0.000D+00 0.627D+00 0.373D+00 Coeff: -0.144D+00 0.266D+00 0.564D+00 0.314D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=8.44D-05 MaxDP=1.47D-03 DE= 9.23D-06 OVMax= 5.59D-03 Cycle 5 Pass 0 IDiag 1: E= -117.769218166006 Delta-E= -0.000013449257 Rises=F Damp=F DIIS: error= 2.25D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.769218166006 IErMin= 5 ErrMin= 2.25D-04 ErrMax= 2.25D-04 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 3.11D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 EnCoef did 6 forward-backward iterations Coeff-Com: 0.464D-01-0.915D-01 0.223D+00 0.321D+00 0.501D+00 Coeff-En: 0.000D+00 0.000D+00 0.102D+00 0.295D+00 0.603D+00 Coeff: 0.463D-01-0.913D-01 0.223D+00 0.321D+00 0.501D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.99D-05 MaxDP=5.30D-04 DE=-1.34D-05 OVMax= 1.71D-03 Cycle 6 Pass 0 IDiag 1: E= -117.769223374173 Delta-E= -0.000005208167 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.769223374173 IErMin= 6 ErrMin= 4.94D-06 ErrMax= 4.94D-06 EMaxC= 1.00D-01 BMatC= 9.73D-09 BMatP= 1.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-01-0.431D-01 0.403D-01 0.728D-01 0.124D+00 0.784D+00 Coeff: 0.226D-01-0.431D-01 0.403D-01 0.728D-01 0.124D+00 0.784D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.11D-05 DE=-5.21D-06 OVMax= 3.88D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.769249755333 Delta-E= -0.000026381160 Rises=F Damp=F DIIS: error= 7.50D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.769249755333 IErMin= 1 ErrMin= 7.50D-06 ErrMax= 7.50D-06 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.11D-05 DE=-2.64D-05 OVMax= 2.53D-05 Cycle 8 Pass 1 IDiag 1: E= -117.769249762595 Delta-E= -0.000000007262 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.769249762595 IErMin= 2 ErrMin= 1.73D-06 ErrMax= 1.73D-06 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.869D-01 0.913D+00 Coeff: 0.869D-01 0.913D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=7.24D-07 MaxDP=1.42D-05 DE=-7.26D-09 OVMax= 3.64D-05 Cycle 9 Pass 1 IDiag 1: E= -117.769249761670 Delta-E= 0.000000000925 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.769249762595 IErMin= 2 ErrMin= 1.73D-06 ErrMax= 3.95D-06 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.868D-02 0.629D+00 0.362D+00 Coeff: 0.868D-02 0.629D+00 0.362D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=1.89D-05 DE= 9.25D-10 OVMax= 7.65D-05 Cycle 10 Pass 1 IDiag 1: E= -117.769249760358 Delta-E= 0.000000001312 Rises=F Damp=F DIIS: error= 6.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.769249762595 IErMin= 2 ErrMin= 1.73D-06 ErrMax= 6.24D-06 EMaxC= 1.00D-01 BMatC= 7.98D-09 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.397D+00 0.407D+00 0.216D+00 Coeff: -0.202D-01 0.397D+00 0.407D+00 0.216D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=7.06D-07 MaxDP=1.16D-05 DE= 1.31D-09 OVMax= 4.76D-05 Cycle 11 Pass 1 IDiag 1: E= -117.769249763054 Delta-E= -0.000000002697 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.769249763054 IErMin= 5 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.914D-02 0.114D+00 0.138D+00 0.856D-01 0.672D+00 Coeff: -0.914D-02 0.114D+00 0.138D+00 0.856D-01 0.672D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=3.79D-07 DE=-2.70D-09 OVMax= 1.44D-06 Cycle 12 Pass 1 IDiag 1: E= -117.769249763058 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.11D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.769249763058 IErMin= 6 ErrMin= 3.11D-08 ErrMax= 3.11D-08 EMaxC= 1.00D-01 BMatC= 2.42D-13 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.888D-03 0.567D-02 0.112D-01 0.834D-02 0.160D+00 0.816D+00 Coeff: -0.888D-03 0.567D-02 0.112D-01 0.834D-02 0.160D+00 0.816D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.89D-08 MaxDP=2.85D-07 DE=-3.38D-12 OVMax= 1.22D-06 Cycle 13 Pass 1 IDiag 1: E= -117.769249763058 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.57D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.769249763058 IErMin= 6 ErrMin= 3.11D-08 ErrMax= 5.57D-08 EMaxC= 1.00D-01 BMatC= 2.47D-13 BMatP= 2.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.935D-03 0.596D-02 0.118D-01 0.884D-02 0.169D+00 0.866D+00 Coeff-Com: -0.609D-01 Coeff: -0.935D-03 0.596D-02 0.118D-01 0.884D-02 0.169D+00 0.866D+00 Coeff: -0.609D-01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.56D-09 MaxDP=3.63D-08 DE=-5.40D-13 OVMax= 1.75D-07 SCF Done: E(UB+HF-LYP) = -117.769249763 A.U. after 13 cycles Convg = 0.2556D-08 -V/T = 2.0084 S**2 = 0.0000 KE= 1.167904564350D+02 PE=-4.127789422650D+02 EE= 1.078468833403D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 11:51:22 2009, MaxMem= 157286400 cpu: 17.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:51:24 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 Tue Mar 17 11:51:26 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 Tue Mar 17 11:51:32 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.08864911D-03 2.97787104D-01 1.04476735D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002702122 -0.004169611 -0.000391379 2 6 0.005840667 -0.007452316 0.011722854 3 6 -0.008842979 0.001561210 -0.011884935 4 1 0.002014451 -0.000531441 0.001340852 5 1 -0.001428728 0.001535189 -0.001195436 6 1 -0.000106741 -0.000041349 0.000905313 7 1 0.000240323 0.006050607 -0.007029689 8 1 -0.000121565 0.000016622 -0.000873645 9 1 0.005106695 0.003031088 0.007406066 ------------------------------------------------------------------- Cartesian Forces: Max 0.011884935 RMS 0.004957522 Leave Link 716 at Tue Mar 17 11:51:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006117936 RMS 0.002883508 Search for a local minimum. Step number 21 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 21 18 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02525547 RMS(Int)= 0.00042356 Iteration 2 RMS(Cart)= 0.00047964 RMS(Int)= 0.00010371 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75227 0.00612 0.00000 0.05000 0.05000 2.80227 R2 2.75303 0.00593 0.00000 0.04844 0.04844 2.80147 R3 2.11055 -0.00139 0.00000 -0.01134 -0.01134 2.09921 R4 2.11039 -0.00124 0.00000 -0.01017 -0.01017 2.10022 R5 2.05947 0.00046 0.00000 0.00372 0.00372 2.06319 R6 2.06437 -0.00011 0.00000 -0.00087 -0.00087 2.06350 R7 2.05935 0.00045 0.00000 0.00369 0.00369 2.06304 R8 2.06382 0.00006 0.00000 0.00049 0.00049 2.06431 A1 1.94545 -0.00160 0.00000 -0.01309 -0.01308 1.93237 A2 1.94068 0.00134 0.00000 0.01096 0.01096 1.95164 A3 1.91498 -0.00028 0.00000 -0.00229 -0.00226 1.91271 A4 1.91861 -0.00018 0.00000 -0.00150 -0.00147 1.91714 A5 1.93746 0.00122 0.00000 0.01000 0.00999 1.94745 A6 1.80192 -0.00036 0.00000 -0.00291 -0.00291 1.79901 A7 2.08736 -0.00068 0.00000 -0.00554 -0.00578 2.08159 A8 2.12944 0.00077 0.00000 0.00632 0.00608 2.13552 A9 2.06603 0.00003 0.00000 0.00022 -0.00001 2.06602 A10 2.08663 -0.00053 0.00000 -0.00429 -0.00454 2.08209 A11 2.12762 0.00087 0.00000 0.00710 0.00685 2.13447 A12 2.06851 -0.00021 0.00000 -0.00168 -0.00192 2.06659 D1 0.72031 0.00065 0.00000 0.00535 0.00538 0.72569 D2 -2.45042 0.00563 0.00000 0.04605 0.04608 -2.40434 D3 2.86784 0.00023 0.00000 0.00191 0.00190 2.86974 D4 -0.30289 0.00521 0.00000 0.04261 0.04260 -0.26029 D5 -1.43306 0.00039 0.00000 0.00322 0.00320 -1.42986 D6 1.67940 0.00537 0.00000 0.04391 0.04390 1.72330 D7 0.71286 0.00081 0.00000 0.00659 0.00662 0.71948 D8 -2.46081 0.00590 0.00000 0.04821 0.04823 -2.41257 D9 -1.44721 0.00034 0.00000 0.00276 0.00275 -1.44446 D10 1.66230 0.00543 0.00000 0.04438 0.04437 1.70667 D11 2.85339 0.00018 0.00000 0.00151 0.00149 2.85488 D12 -0.32028 0.00528 0.00000 0.04313 0.04311 -0.27717 Item Value Threshold Converged? Maximum Force 0.006118 0.000450 NO RMS Force 0.002884 0.000300 NO Maximum Displacement 0.065581 0.001800 NO RMS Displacement 0.025265 0.001200 NO Predicted change in Energy=-3.134971D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:51:36 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 -0.039663 -0.058780 0.000808 2 6 0 1.439434 0.022275 0.069281 3 6 0 -0.637500 1.296953 -0.047250 4 1 0 -0.380595 -0.652476 -0.873997 5 1 0 -0.421257 -0.643390 0.865560 6 1 0 1.903662 0.772034 0.712995 7 1 0 2.088321 -0.636658 -0.511339 8 1 0 -0.168962 2.065797 -0.664658 9 1 0 -1.531180 1.561290 0.522632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482899 0.000000 3 C 1.482474 2.439680 0.000000 4 H 1.110853 2.158141 2.133022 0.000000 5 H 1.111386 2.130573 2.155207 1.740057 0.000000 6 H 2.230241 1.091793 2.703889 3.124997 2.726160 7 H 2.263748 1.091956 3.374067 2.495460 2.862495 8 H 2.230110 2.702144 1.091715 2.734523 3.121685 9 H 2.263084 3.376187 1.092384 2.859226 2.492016 6 7 8 9 6 H 0.000000 7 H 1.875501 0.000000 8 H 2.804910 3.524499 0.000000 9 H 3.529490 4.358997 1.876119 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000400 0.559203 -0.000403 2 6 0 -1.219308 -0.283020 0.043885 3 6 0 1.218778 -0.284218 -0.044268 4 1 0 -0.008753 1.253876 -0.867201 5 1 0 0.010399 1.246742 0.872736 6 1 0 -1.231095 -1.172418 0.677007 7 1 0 -2.109987 -0.053020 -0.544467 8 1 0 1.227976 -1.177196 -0.672240 9 1 0 2.112240 -0.049772 0.538881 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3956007 9.9528550 8.5185604 Leave Link 202 at Tue Mar 17 11:51:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.6575178482 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:51:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 559 NPtTot= 70664 NUsed= 74614 NTot= 74646 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:51:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:51:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.838983777263 Leave Link 401 at Tue Mar 17 11:51:46 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74613 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950876. IEnd= 112322 IEndB= 112322 NGot= 157286400 MDV= 149071055 LenX= 149071055 Symmetry 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= -117.769779284530 DIIS: error= 1.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.769779284530 IErMin= 1 ErrMin= 1.67D-03 ErrMax= 1.67D-03 EMaxC= 1.00D-01 BMatC= 1.33D-03 BMatP= 1.33D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 GapD= 0.075 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.65D-04 MaxDP=5.71D-03 OVMax= 1.76D-02 Cycle 2 Pass 0 IDiag 1: E= -117.770136168847 Delta-E= -0.000356884317 Rises=F Damp=T DIIS: error= 9.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.770136168847 IErMin= 2 ErrMin= 9.56D-04 ErrMax= 9.56D-04 EMaxC= 1.00D-01 BMatC= 3.66D-04 BMatP= 1.33D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.56D-03 Coeff-Com: -0.867D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.859D+00 0.186D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.39D-04 MaxDP=3.22D-03 DE=-3.57D-04 OVMax= 2.70D-03 Cycle 3 Pass 0 IDiag 1: E= -117.770515881934 Delta-E= -0.000379713087 Rises=F Damp=F DIIS: error= 4.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.770515881934 IErMin= 3 ErrMin= 4.13D-04 ErrMax= 4.13D-04 EMaxC= 1.00D-01 BMatC= 7.23D-05 BMatP= 3.66D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.13D-03 Coeff-Com: -0.491D+00 0.911D+00 0.579D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.489D+00 0.908D+00 0.581D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.58D-05 MaxDP=7.47D-04 DE=-3.80D-04 OVMax= 1.77D-03 Cycle 4 Pass 0 IDiag 1: E= -117.770536163715 Delta-E= -0.000020281781 Rises=F Damp=F DIIS: error= 8.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.770536163715 IErMin= 4 ErrMin= 8.73D-05 ErrMax= 8.73D-05 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 7.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D+00 0.266D+00 0.244D+00 0.637D+00 Coeff: -0.147D+00 0.266D+00 0.244D+00 0.637D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.36D-05 MaxDP=7.35D-04 DE=-2.03D-05 OVMax= 2.93D-03 Cycle 5 Pass 0 IDiag 1: E= -117.770530620090 Delta-E= 0.000005543625 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.770536163715 IErMin= 4 ErrMin= 8.73D-05 ErrMax= 3.16D-04 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 2.88D-06 IDIUse=3 WtCom= 3.60D-01 WtEn= 6.40D-01 Coeff-Com: -0.569D-01 0.990D-01 0.142D+00 0.643D+00 0.173D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.799D+00 0.201D+00 Coeff: -0.205D-01 0.356D-01 0.510D-01 0.743D+00 0.191D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=5.47D-04 DE= 5.54D-06 OVMax= 2.15D-03 Cycle 6 Pass 0 IDiag 1: E= -117.770536962867 Delta-E= -0.000006342776 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.770536962867 IErMin= 6 ErrMin= 3.25D-05 ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 5.87D-07 BMatP= 2.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01-0.217D-01-0.265D-01 0.303D+00 0.438D-01 0.691D+00 Coeff: 0.105D-01-0.217D-01-0.265D-01 0.303D+00 0.438D-01 0.691D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=8.02D-05 DE=-6.34D-06 OVMax= 1.90D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.770563052314 Delta-E= -0.000026089448 Rises=F Damp=F DIIS: error= 8.36D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.770563052314 IErMin= 1 ErrMin= 8.36D-06 ErrMax= 8.36D-06 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=8.02D-05 DE=-2.61D-05 OVMax= 1.15D-04 Cycle 8 Pass 1 IDiag 1: E= -117.770563062347 Delta-E= -0.000000010033 Rises=F Damp=F DIIS: error= 6.06D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.770563062347 IErMin= 2 ErrMin= 6.06D-06 ErrMax= 6.06D-06 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D+00 0.663D+00 Coeff: 0.337D+00 0.663D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=4.73D-05 DE=-1.00D-08 OVMax= 2.13D-04 Cycle 9 Pass 1 IDiag 1: E= -117.770563068999 Delta-E= -0.000000006652 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.770563068999 IErMin= 2 ErrMin= 6.06D-06 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D+00 0.548D+00 0.258D+00 Coeff: 0.194D+00 0.548D+00 0.258D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=4.66D-05 DE=-6.65D-09 OVMax= 2.21D-04 Cycle 10 Pass 1 IDiag 1: E= -117.770563082826 Delta-E= -0.000000013827 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.770563082826 IErMin= 2 ErrMin= 6.06D-06 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D+00 0.431D+00 0.275D+00 0.167D+00 Coeff: 0.127D+00 0.431D+00 0.275D+00 0.167D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=2.91D-05 DE=-1.38D-08 OVMax= 1.39D-04 Cycle 11 Pass 1 IDiag 1: E= -117.770563101303 Delta-E= -0.000000018477 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.770563101303 IErMin= 2 ErrMin= 6.06D-06 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.535D+00 0.865D+00 0.143D+01-0.181D+01 Coeff: -0.165D-01 0.535D+00 0.865D+00 0.143D+01-0.181D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.94D-06 MaxDP=9.95D-05 DE=-1.85D-08 OVMax= 4.92D-04 Cycle 12 Pass 1 IDiag 1: E= -117.770563060547 Delta-E= 0.000000040757 Rises=F Damp=F DIIS: error= 5.36D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -117.770563101303 IErMin= 6 ErrMin= 5.36D-07 ErrMax= 5.36D-07 EMaxC= 1.00D-01 BMatC= 7.74D-11 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-01 0.169D+00 0.305D+00 0.529D+00-0.687D+00 0.701D+00 Coeff: -0.174D-01 0.169D+00 0.305D+00 0.529D+00-0.687D+00 0.701D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=4.19D-06 DE= 4.08D-08 OVMax= 2.11D-05 Cycle 13 Pass 1 IDiag 1: E= -117.770563060491 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 8.04D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -117.770563101303 IErMin= 7 ErrMin= 8.04D-08 ErrMax= 8.04D-08 EMaxC= 1.00D-01 BMatC= 1.81D-12 BMatP= 7.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-02 0.316D-01 0.612D-01 0.108D+00-0.142D+00 0.204D+00 Coeff-Com: 0.742D+00 Coeff: -0.450D-02 0.316D-01 0.612D-01 0.108D+00-0.142D+00 0.204D+00 Coeff: 0.742D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=1.64D-07 DE= 5.56D-11 OVMax= 4.40D-07 Cycle 14 Pass 1 IDiag 1: E= -117.770563060491 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.76D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -117.770563101303 IErMin= 8 ErrMin= 2.76D-08 ErrMax= 2.76D-08 EMaxC= 1.00D-01 BMatC= 3.33D-13 BMatP= 1.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-03 0.961D-03 0.358D-02 0.641D-02-0.928D-02 0.361D-01 Coeff-Com: 0.331D+00 0.632D+00 Coeff: -0.602D-03 0.961D-03 0.358D-02 0.641D-02-0.928D-02 0.361D-01 Coeff: 0.331D+00 0.632D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.76D-09 MaxDP=6.62D-08 DE= 0.00D+00 OVMax= 1.06D-07 SCF Done: E(UB+HF-LYP) = -117.770563060 A.U. after 14 cycles Convg = 0.4764D-08 -V/T = 2.0092 S**2 = 0.0000 KE= 1.167018518212D+02 PE=-4.112823751187D+02 EE= 1.071524423888D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 11:52:07 2009, MaxMem= 157286400 cpu: 19.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:52:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:52:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 11:52:18 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-5.65305579D-04 2.68740013D-01 1.19870577D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006244667 0.009786396 0.000251565 2 6 -0.010384343 -0.004843216 0.011623165 3 6 0.000207703 -0.010961395 -0.011755448 4 1 0.002633504 -0.001363428 -0.001316082 5 1 -0.002329034 0.001790473 0.001159066 6 1 -0.001005563 -0.001134489 0.000670426 7 1 -0.000400339 0.005901967 -0.007664218 8 1 -0.000580178 -0.001322760 -0.000724440 9 1 0.005613582 0.002146455 0.007755964 ------------------------------------------------------------------- Cartesian Forces: Max 0.011755448 RMS 0.005694295 Leave Link 716 at Tue Mar 17 11:52:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011550352 RMS 0.003966789 Search for a local minimum. Step number 22 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 21 22 18 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03279961 RMS(Int)= 0.00020818 Iteration 2 RMS(Cart)= 0.00019407 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80227 -0.01155 0.00000 -0.05000 -0.05000 2.75227 R2 2.80147 -0.01123 0.00000 -0.04862 -0.04862 2.75285 R3 2.09921 0.00096 0.00000 0.00414 0.00414 2.10335 R4 2.10022 0.00076 0.00000 0.00329 0.00329 2.10350 R5 2.06319 -0.00081 0.00000 -0.00351 -0.00351 2.05968 R6 2.06350 0.00027 0.00000 0.00119 0.00119 2.06469 R7 2.06304 -0.00077 0.00000 -0.00333 -0.00333 2.05971 R8 2.06431 -0.00003 0.00000 -0.00012 -0.00012 2.06419 A1 1.93237 -0.00532 0.00000 -0.02305 -0.02304 1.90932 A2 1.95164 0.00161 0.00000 0.00696 0.00695 1.95858 A3 1.91271 0.00120 0.00000 0.00519 0.00518 1.91789 A4 1.91714 0.00129 0.00000 0.00560 0.00559 1.92273 A5 1.94745 0.00157 0.00000 0.00681 0.00679 1.95424 A6 1.79901 0.00017 0.00000 0.00073 0.00068 1.79969 A7 2.08159 -0.00055 0.00000 -0.00239 -0.00245 2.07913 A8 2.13552 -0.00045 0.00000 -0.00196 -0.00202 2.13350 A9 2.06602 0.00096 0.00000 0.00415 0.00408 2.07010 A10 2.08209 -0.00049 0.00000 -0.00210 -0.00216 2.07992 A11 2.13447 -0.00043 0.00000 -0.00187 -0.00194 2.13254 A12 2.06659 0.00088 0.00000 0.00380 0.00374 2.07032 D1 0.72569 0.00083 0.00000 0.00358 0.00359 0.72928 D2 -2.40434 0.00569 0.00000 0.02464 0.02464 -2.37969 D3 2.86974 -0.00021 0.00000 -0.00089 -0.00091 2.86883 D4 -0.26029 0.00466 0.00000 0.02017 0.02015 -0.24014 D5 -1.42986 0.00162 0.00000 0.00700 0.00700 -1.42286 D6 1.72330 0.00648 0.00000 0.02806 0.02806 1.75136 D7 0.71948 0.00089 0.00000 0.00385 0.00386 0.72334 D8 -2.41257 0.00583 0.00000 0.02525 0.02525 -2.38732 D9 -1.44446 0.00161 0.00000 0.00699 0.00700 -1.43746 D10 1.70667 0.00656 0.00000 0.02839 0.02840 1.73507 D11 2.85488 -0.00025 0.00000 -0.00106 -0.00108 2.85381 D12 -0.27717 0.00470 0.00000 0.02034 0.02032 -0.25685 Item Value Threshold Converged? Maximum Force 0.011550 0.000450 NO RMS Force 0.003967 0.000300 NO Maximum Displacement 0.080833 0.001800 NO RMS Displacement 0.032801 0.001200 NO Predicted change in Energy=-3.050379D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:52:23 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 -0.041038 -0.061388 0.000746 2 6 0 1.410447 0.035125 0.072119 3 6 0 -0.612992 1.277413 -0.050126 4 1 0 -0.380635 -0.657266 -0.875878 5 1 0 -0.424744 -0.645515 0.867128 6 1 0 1.860887 0.789043 0.717621 7 1 0 2.067060 -0.603845 -0.523128 8 1 0 -0.134815 2.036225 -0.669436 9 1 0 -1.491910 1.557253 0.534987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456440 0.000000 3 C 1.456746 2.377505 0.000000 4 H 1.113044 2.141513 2.116327 0.000000 5 H 1.113127 2.112637 2.138795 1.743604 0.000000 6 H 2.203284 1.089937 2.635910 3.107325 2.702669 7 H 2.238925 1.092585 3.308405 2.473560 2.853706 8 H 2.204069 2.634794 1.089951 2.712553 3.104322 9 H 2.238401 3.309803 1.092320 2.851240 2.470091 6 7 8 9 6 H 0.000000 7 H 1.876726 0.000000 8 H 2.731706 3.440876 0.000000 9 H 3.444525 4.296070 1.876634 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000019 0.559857 -0.000365 2 6 0 -1.187798 -0.281516 0.048618 3 6 0 1.187701 -0.282255 -0.049028 4 1 0 -0.012707 1.255825 -0.868889 5 1 0 0.012975 1.247955 0.874508 6 1 0 -1.184605 -1.167367 0.683615 7 1 0 -2.075303 -0.072581 -0.553399 8 1 0 1.182912 -1.171607 -0.679126 9 1 0 2.077198 -0.068738 0.547938 --------------------------------------------------------------------- Rotational constants (GHZ): 34.3356513 10.4185156 8.8698191 Leave Link 202 at Tue Mar 17 11:52:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5536790713 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:52:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70664 NUsed= 74600 NTot= 74632 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:52:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:52:32 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.844966571091 Leave Link 401 at Tue Mar 17 11:52:35 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74599 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950862. IEnd= 112308 IEndB= 112308 NGot= 157286400 MDV= 149071069 LenX= 149071069 Symmetry 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= -117.771247207560 DIIS: error= 1.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.771247207560 IErMin= 1 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.075 Goal= None Shift= 0.000 GapD= 0.075 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.51D-04 MaxDP=4.06D-03 OVMax= 8.94D-03 Cycle 2 Pass 0 IDiag 1: E= -117.771508787989 Delta-E= -0.000261580429 Rises=F Damp=T DIIS: error= 7.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.771508787989 IErMin= 2 ErrMin= 7.09D-04 ErrMax= 7.09D-04 EMaxC= 1.00D-01 BMatC= 2.82D-04 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 Coeff-Com: -0.803D+00 0.180D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.798D+00 0.180D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.95D-04 MaxDP=2.69D-03 DE=-2.62D-04 OVMax= 3.58D-03 Cycle 3 Pass 0 IDiag 1: E= -117.771779382661 Delta-E= -0.000270594672 Rises=F Damp=F DIIS: error= 4.57D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.771779382661 IErMin= 3 ErrMin= 4.57D-04 ErrMax= 4.57D-04 EMaxC= 1.00D-01 BMatC= 7.86D-05 BMatP= 2.82D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.57D-03 Coeff-Com: -0.516D+00 0.968D+00 0.548D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.513D+00 0.963D+00 0.550D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.77D-05 MaxDP=9.16D-04 DE=-2.71D-04 OVMax= 1.27D-03 Cycle 4 Pass 0 IDiag 1: E= -117.771800674080 Delta-E= -0.000021291419 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.771800674080 IErMin= 4 ErrMin= 3.52D-05 ErrMax= 3.52D-05 EMaxC= 1.00D-01 BMatC= 5.25D-07 BMatP= 7.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.190D+00 0.138D+00 0.777D+00 Coeff: -0.104D+00 0.190D+00 0.138D+00 0.777D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=3.23D-04 DE=-2.13D-05 OVMax= 1.47D-03 Cycle 5 Pass 0 IDiag 1: E= -117.771799065147 Delta-E= 0.000001608933 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.771800674080 IErMin= 4 ErrMin= 3.52D-05 ErrMax= 1.54D-04 EMaxC= 1.00D-01 BMatC= 5.36D-06 BMatP= 5.25D-07 IDIUse=3 WtCom= 4.46D-01 WtEn= 5.54D-01 Coeff-Com: -0.322D-01 0.545D-01 0.594D-01 0.738D+00 0.180D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.840D+00 0.160D+00 Coeff: -0.144D-01 0.243D-01 0.265D-01 0.795D+00 0.169D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=2.49D-04 DE= 1.61D-06 OVMax= 1.11D-03 Cycle 6 Pass 0 IDiag 1: E= -117.771800848138 Delta-E= -0.000001782991 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.771800848138 IErMin= 6 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 9.38D-08 BMatP= 5.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-02-0.177D-01-0.208D-01 0.228D+00-0.540D-02 0.807D+00 Coeff: 0.881D-02-0.177D-01-0.208D-01 0.228D+00-0.540D-02 0.807D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=3.00D-05 DE=-1.78D-06 OVMax= 8.84D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.771819695363 Delta-E= -0.000018847225 Rises=F Damp=F DIIS: error= 8.55D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.771819695363 IErMin= 1 ErrMin= 8.55D-06 ErrMax= 8.55D-06 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 2.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=3.00D-05 DE=-1.88D-05 OVMax= 3.18D-05 Cycle 8 Pass 1 IDiag 1: E= -117.771819702475 Delta-E= -0.000000007111 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.771819702475 IErMin= 2 ErrMin= 3.09D-06 ErrMax= 3.09D-06 EMaxC= 1.00D-01 BMatC= 6.12D-09 BMatP= 2.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D+00 0.766D+00 Coeff: 0.234D+00 0.766D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=2.97D-05 DE=-7.11D-09 OVMax= 9.32D-05 Cycle 9 Pass 1 IDiag 1: E= -117.771819696571 Delta-E= 0.000000005904 Rises=F Damp=F DIIS: error= 9.62D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.771819702475 IErMin= 2 ErrMin= 3.09D-06 ErrMax= 9.62D-06 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 6.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.910D-01 0.638D+00 0.271D+00 Coeff: 0.910D-01 0.638D+00 0.271D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=2.95D-05 DE= 5.90D-09 OVMax= 1.31D-04 Cycle 10 Pass 1 IDiag 1: E= -117.771819700019 Delta-E= -0.000000003448 Rises=F Damp=F DIIS: error= 7.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.771819702475 IErMin= 2 ErrMin= 3.09D-06 ErrMax= 7.17D-06 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 6.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-01 0.346D+00 0.335D+00 0.341D+00 Coeff: -0.222D-01 0.346D+00 0.335D+00 0.341D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=8.52D-07 MaxDP=1.44D-05 DE=-3.45D-09 OVMax= 5.60D-05 Cycle 11 Pass 1 IDiag 1: E= -117.771819704185 Delta-E= -0.000000004167 Rises=F Damp=F DIIS: error= 8.54D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.771819704185 IErMin= 5 ErrMin= 8.54D-08 ErrMax= 8.54D-08 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 6.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-02 0.414D-01 0.466D-01 0.519D-01 0.864D+00 Coeff: -0.442D-02 0.414D-01 0.466D-01 0.519D-01 0.864D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.03D-07 DE=-4.17D-09 OVMax= 4.51D-07 Cycle 12 Pass 1 IDiag 1: E= -117.771819704186 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.12D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.771819704186 IErMin= 6 ErrMin= 2.12D-08 ErrMax= 2.12D-08 EMaxC= 1.00D-01 BMatC= 1.60D-13 BMatP= 1.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-03-0.333D-03 0.206D-02 0.308D-02 0.264D+00 0.732D+00 Coeff: -0.441D-03-0.333D-03 0.206D-02 0.308D-02 0.264D+00 0.732D+00 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=8.24D-08 DE=-4.55D-13 OVMax= 2.68D-07 SCF Done: E(UB+HF-LYP) = -117.771819704 A.U. after 12 cycles Convg = 0.5727D-08 -V/T = 2.0083 S**2 = 0.0000 KE= 1.168047662160D+02 PE=-4.131506724711D+02 EE= 1.080204074796D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 11:52:53 2009, MaxMem= 157286400 cpu: 15.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:52:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:52:57 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 Tue Mar 17 11:53:04 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.38440475D-03 2.67774247D-01 1.61837973D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004043309 -0.006427400 -0.000206239 2 6 0.006439747 -0.005707720 0.011088637 3 6 -0.007703179 0.003182507 -0.011311346 4 1 0.003068024 -0.001519727 -0.000255788 5 1 -0.002803632 0.001999141 0.000312912 6 1 0.000313142 -0.001469254 0.002195768 7 1 0.000309319 0.006950057 -0.007441781 8 1 -0.001429140 -0.000348523 -0.002216050 9 1 0.005849030 0.003340919 0.007833887 ------------------------------------------------------------------- Cartesian Forces: Max 0.011311346 RMS 0.005093714 Leave Link 716 at Tue Mar 17 11:53:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007309486 RMS 0.003295674 Search for a local minimum. Step number 23 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 21 22 23 18 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02550758 RMS(Int)= 0.00036650 Iteration 2 RMS(Cart)= 0.00048014 RMS(Int)= 0.00005547 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75227 0.00731 0.00000 0.05000 0.05000 2.80227 R2 2.75285 0.00716 0.00000 0.04900 0.04900 2.80185 R3 2.10335 0.00008 0.00000 0.00054 0.00054 2.10389 R4 2.10350 0.00016 0.00000 0.00110 0.00110 2.10461 R5 2.05968 0.00041 0.00000 0.00283 0.00283 2.06252 R6 2.06469 0.00017 0.00000 0.00120 0.00120 2.06588 R7 2.05971 0.00039 0.00000 0.00267 0.00267 2.06238 R8 2.06419 0.00035 0.00000 0.00236 0.00236 2.06655 A1 1.90932 -0.00293 0.00000 -0.02002 -0.02002 1.88931 A2 1.95858 0.00111 0.00000 0.00759 0.00758 1.96616 A3 1.91789 0.00047 0.00000 0.00323 0.00323 1.92113 A4 1.92273 0.00051 0.00000 0.00351 0.00352 1.92625 A5 1.95424 0.00105 0.00000 0.00720 0.00719 1.96142 A6 1.79969 0.00004 0.00000 0.00030 0.00026 1.79995 A7 2.07913 -0.00010 0.00000 -0.00071 -0.00084 2.07830 A8 2.13350 0.00037 0.00000 0.00255 0.00243 2.13593 A9 2.07010 -0.00039 0.00000 -0.00265 -0.00277 2.06733 A10 2.07992 -0.00010 0.00000 -0.00066 -0.00079 2.07914 A11 2.13254 0.00038 0.00000 0.00258 0.00246 2.13499 A12 2.07032 -0.00040 0.00000 -0.00271 -0.00284 2.06748 D1 0.72928 0.00170 0.00000 0.01160 0.01162 0.74090 D2 -2.37969 0.00604 0.00000 0.04131 0.04132 -2.33837 D3 2.86883 0.00103 0.00000 0.00702 0.00701 2.87584 D4 -0.24014 0.00537 0.00000 0.03673 0.03671 -0.20343 D5 -1.42286 0.00201 0.00000 0.01376 0.01376 -1.40910 D6 1.75136 0.00635 0.00000 0.04346 0.04346 1.79482 D7 0.72334 0.00174 0.00000 0.01192 0.01194 0.73528 D8 -2.38732 0.00617 0.00000 0.04220 0.04221 -2.34511 D9 -1.43746 0.00199 0.00000 0.01359 0.01359 -1.42387 D10 1.73507 0.00641 0.00000 0.04386 0.04386 1.77893 D11 2.85381 0.00101 0.00000 0.00689 0.00688 2.86068 D12 -0.25685 0.00543 0.00000 0.03716 0.03714 -0.21971 Item Value Threshold Converged? Maximum Force 0.007309 0.000450 NO RMS Force 0.003296 0.000300 NO Maximum Displacement 0.062317 0.001800 NO RMS Displacement 0.025529 0.001200 NO Predicted change in Energy=-2.890164D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:53:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053786 -0.082015 0.000198 2 6 0 1.422654 0.031141 0.079635 3 6 0 -0.621869 1.286282 -0.057830 4 1 0 -0.391507 -0.679255 -0.876586 5 1 0 -0.439659 -0.664968 0.867156 6 1 0 1.862355 0.785762 0.734191 7 1 0 2.090394 -0.576188 -0.537131 8 1 0 -0.138163 2.036055 -0.686277 9 1 0 -1.478158 1.590230 0.550675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482899 0.000000 3 C 1.482674 2.402987 0.000000 4 H 1.113330 2.170300 2.141674 0.000000 5 H 1.113710 2.138450 2.167066 1.744466 0.000000 6 H 2.227864 1.091437 2.655031 3.133812 2.724256 7 H 2.265046 1.093218 3.324890 2.507127 2.895008 8 H 2.228135 2.653761 1.091364 2.733736 3.130428 9 H 2.264567 3.326762 1.093569 2.892827 2.502909 6 7 8 9 6 H 0.000000 7 H 1.877011 0.000000 8 H 2.753732 3.436936 0.000000 9 H 3.440912 4.314076 1.877338 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000263 0.580286 -0.000496 2 6 0 -1.200562 -0.288191 0.052003 3 6 0 1.200153 -0.289130 -0.052476 4 1 0 -0.011702 1.276467 -0.869227 5 1 0 0.012836 1.268482 0.875049 6 1 0 -1.190282 -1.169160 0.696225 7 1 0 -2.078648 -0.111606 -0.574822 8 1 0 1.188025 -1.173532 -0.691821 9 1 0 2.080641 -0.108448 0.570411 --------------------------------------------------------------------- Rotational constants (GHZ): 33.0058366 10.2346528 8.6751358 Leave Link 202 at Tue Mar 17 11:53:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.8066298034 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:53:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70664 NUsed= 74600 NTot= 74632 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:53:14 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:53:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.840555870338 Leave Link 401 at Tue Mar 17 11:53:17 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74599 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950862. IEnd= 112308 IEndB= 112308 NGot= 157286400 MDV= 149071069 LenX= 149071069 Symmetry 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= -117.772613921349 DIIS: error= 1.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.772613921349 IErMin= 1 ErrMin= 1.77D-03 ErrMax= 1.77D-03 EMaxC= 1.00D-01 BMatC= 1.30D-03 BMatP= 1.30D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 GapD= 0.079 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.39D-04 MaxDP=5.45D-03 OVMax= 1.86D-02 Cycle 2 Pass 0 IDiag 1: E= -117.772964273462 Delta-E= -0.000350352113 Rises=F Damp=T DIIS: error= 9.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.772964273462 IErMin= 2 ErrMin= 9.60D-04 ErrMax= 9.60D-04 EMaxC= 1.00D-01 BMatC= 3.60D-04 BMatP= 1.30D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.60D-03 Coeff-Com: -0.831D+00 0.183D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.823D+00 0.182D+01 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.27D-04 MaxDP=3.01D-03 DE=-3.50D-04 OVMax= 2.99D-03 Cycle 3 Pass 0 IDiag 1: E= -117.773336297800 Delta-E= -0.000372024338 Rises=F Damp=F DIIS: error= 4.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.773336297800 IErMin= 3 ErrMin= 4.99D-04 ErrMax= 4.99D-04 EMaxC= 1.00D-01 BMatC= 9.24D-05 BMatP= 3.60D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03 Coeff-Com: -0.509D+00 0.938D+00 0.571D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.507D+00 0.933D+00 0.573D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.73D-05 MaxDP=1.02D-03 DE=-3.72D-04 OVMax= 1.75D-03 Cycle 4 Pass 0 IDiag 1: E= -117.773362115906 Delta-E= -0.000025818106 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.773362115906 IErMin= 4 ErrMin= 5.05D-05 ErrMax= 5.05D-05 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 9.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-01 0.105D+00 0.136D+00 0.820D+00 Coeff: -0.604D-01 0.105D+00 0.136D+00 0.820D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=1.46D-04 DE=-2.58D-05 OVMax= 3.95D-04 Cycle 5 Pass 0 IDiag 1: E= -117.773362397114 Delta-E= -0.000000281208 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.773362397114 IErMin= 5 ErrMin= 3.10D-05 ErrMax= 3.10D-05 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-02 0.113D-01 0.514D-01 0.474D+00 0.472D+00 Coeff: -0.857D-02 0.113D-01 0.514D-01 0.474D+00 0.472D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.72D-04 DE=-2.81D-07 OVMax= 7.53D-04 Cycle 6 Pass 0 IDiag 1: E= -117.773362149147 Delta-E= 0.000000247967 Rises=F Damp=F DIIS: error= 6.90D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -117.773362397114 IErMin= 5 ErrMin= 3.10D-05 ErrMax= 6.90D-05 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-01-0.343D-01 0.257D-02 0.219D+00 0.556D+00 0.239D+00 Coeff: 0.170D-01-0.343D-01 0.257D-02 0.219D+00 0.556D+00 0.239D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=8.18D-06 MaxDP=1.21D-04 DE= 2.48D-07 OVMax= 5.55D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.773384674272 Delta-E= -0.000022525125 Rises=F Damp=F DIIS: error= 9.01D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.773384674272 IErMin= 1 ErrMin= 9.01D-06 ErrMax= 9.01D-06 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=8.18D-06 MaxDP=1.21D-04 DE=-2.25D-05 OVMax= 2.54D-04 Cycle 8 Pass 1 IDiag 1: E= -117.773384629806 Delta-E= 0.000000044466 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.773384674272 IErMin= 1 ErrMin= 9.01D-06 ErrMax= 2.77D-05 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.735D+00 0.265D+00 Coeff: 0.735D+00 0.265D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=8.31D-05 DE= 4.45D-08 OVMax= 3.84D-04 Cycle 9 Pass 1 IDiag 1: E= -117.773384647584 Delta-E= -0.000000017778 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -117.773384674272 IErMin= 1 ErrMin= 9.01D-06 ErrMax= 2.37D-05 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D+00 0.372D+00 0.407D+00 Coeff: 0.221D+00 0.372D+00 0.407D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=4.68D-05 DE=-1.78D-08 OVMax= 2.03D-04 Cycle 10 Pass 1 IDiag 1: E= -117.773384686026 Delta-E= -0.000000038442 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.773384686026 IErMin= 4 ErrMin= 2.45D-06 ErrMax= 2.45D-06 EMaxC= 1.00D-01 BMatC= 2.60D-09 BMatP= 3.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.159D+00 0.228D+00 0.626D+00 Coeff: -0.135D-01 0.159D+00 0.228D+00 0.626D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.41D-07 MaxDP=1.19D-05 DE=-3.84D-08 OVMax= 4.95D-05 Cycle 11 Pass 1 IDiag 1: E= -117.773384687616 Delta-E= -0.000000001589 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.773384687616 IErMin= 5 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 2.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.189D+00 0.270D+00 0.743D+00-0.186D+00 Coeff: -0.164D-01 0.189D+00 0.270D+00 0.743D+00-0.186D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=3.41D-06 DE=-1.59D-09 OVMax= 1.79D-05 Cycle 12 Pass 1 IDiag 1: E= -117.773384687132 Delta-E= 0.000000000483 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -117.773384687616 IErMin= 6 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 3.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.971D-01 0.143D+00 0.428D+00-0.306D+01 0.341D+01 Coeff: -0.156D-01 0.971D-01 0.143D+00 0.428D+00-0.306D+01 0.341D+01 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.37D-05 DE= 4.83D-10 OVMax= 7.12D-05 Cycle 13 Pass 1 IDiag 1: E= -117.773384686225 Delta-E= 0.000000000908 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -117.773384687616 IErMin= 7 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 6.06D-12 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.241D-01 0.363D-01 0.115D+00-0.132D+01 0.148D+01 Coeff-Com: 0.667D+00 Coeff: -0.542D-02 0.241D-01 0.363D-01 0.115D+00-0.132D+01 0.148D+01 Coeff: 0.667D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.02D-08 MaxDP=1.03D-06 DE= 9.08D-10 OVMax= 4.65D-06 Cycle 14 Pass 1 IDiag 1: E= -117.773384686223 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -117.773384687616 IErMin= 8 ErrMin= 3.12D-08 ErrMax= 3.12D-08 EMaxC= 1.00D-01 BMatC= 4.19D-13 BMatP= 6.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-03 0.370D-03 0.866D-03 0.383D-02-0.208D+00 0.235D+00 Coeff-Com: 0.256D+00 0.712D+00 Coeff: -0.545D-03 0.370D-03 0.866D-03 0.383D-02-0.208D+00 0.235D+00 Coeff: 0.256D+00 0.712D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.36D-09 MaxDP=1.09D-07 DE= 2.05D-12 OVMax= 2.69D-07 SCF Done: E(UB+HF-LYP) = -117.773384686 A.U. after 14 cycles Convg = 0.6359D-08 -V/T = 2.0092 S**2 = 0.0000 KE= 1.166982768308D+02 PE=-4.115773783078D+02 EE= 1.072990869874D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 11:53:38 2009, MaxMem= 157286400 cpu: 19.8 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:53:40 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 Tue Mar 17 11:53:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 11:53:49 2009, MaxMem= 157286400 cpu: 4.6 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-9.64231696D-04 2.38329055D-01 1.53387062D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003552290 0.005519737 0.000239414 2 6 -0.009503635 -0.004864824 0.010568935 3 6 -0.000160650 -0.010253388 -0.010765963 4 1 0.004506113 -0.000187378 0.000119609 5 1 -0.002191565 0.003935233 -0.000194674 6 1 -0.000775539 -0.002334570 0.002214274 7 1 -0.000730680 0.007354991 -0.007786639 8 1 -0.001689973 -0.001646650 -0.002306509 9 1 0.006993638 0.002476849 0.007911552 ------------------------------------------------------------------- Cartesian Forces: Max 0.010765963 RMS 0.005393133 Leave Link 716 at Tue Mar 17 11:53:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010682329 RMS 0.004134234 Search for a local minimum. Step number 24 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 21 22 23 24 18 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03662599 RMS(Int)= 0.00028418 Iteration 2 RMS(Cart)= 0.00027089 RMS(Int)= 0.00003229 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80227 -0.01068 0.00000 -0.05000 -0.05000 2.75227 R2 2.80185 -0.01046 0.00000 -0.04898 -0.04898 2.75287 R3 2.10389 -0.00136 0.00000 -0.00637 -0.00637 2.09752 R4 2.10461 -0.00145 0.00000 -0.00680 -0.00680 2.09781 R5 2.06252 -0.00060 0.00000 -0.00280 -0.00280 2.05972 R6 2.06588 -0.00014 0.00000 -0.00065 -0.00065 2.06523 R7 2.06238 -0.00055 0.00000 -0.00258 -0.00258 2.05980 R8 2.06655 -0.00039 0.00000 -0.00181 -0.00181 2.06474 A1 1.88931 -0.00601 0.00000 -0.02812 -0.02812 1.86119 A2 1.96616 0.00165 0.00000 0.00773 0.00771 1.97387 A3 1.92113 0.00130 0.00000 0.00609 0.00608 1.92720 A4 1.92625 0.00135 0.00000 0.00631 0.00629 1.93254 A5 1.96142 0.00164 0.00000 0.00767 0.00764 1.96907 A6 1.79995 0.00057 0.00000 0.00268 0.00260 1.80255 A7 2.07830 -0.00051 0.00000 -0.00241 -0.00246 2.07583 A8 2.13593 -0.00048 0.00000 -0.00225 -0.00231 2.13362 A9 2.06733 0.00076 0.00000 0.00358 0.00352 2.07085 A10 2.07914 -0.00048 0.00000 -0.00225 -0.00231 2.07683 A11 2.13499 -0.00048 0.00000 -0.00225 -0.00232 2.13268 A12 2.06748 0.00073 0.00000 0.00344 0.00337 2.07086 D1 0.74090 0.00203 0.00000 0.00950 0.00951 0.75041 D2 -2.33837 0.00637 0.00000 0.02981 0.02982 -2.30855 D3 2.87584 0.00060 0.00000 0.00279 0.00277 2.87861 D4 -0.20343 0.00494 0.00000 0.02310 0.02308 -0.18035 D5 -1.40910 0.00309 0.00000 0.01449 0.01450 -1.39460 D6 1.79482 0.00743 0.00000 0.03479 0.03480 1.82962 D7 0.73528 0.00203 0.00000 0.00952 0.00953 0.74481 D8 -2.34511 0.00644 0.00000 0.03012 0.03013 -2.31498 D9 -1.42387 0.00311 0.00000 0.01455 0.01456 -1.40931 D10 1.77893 0.00751 0.00000 0.03516 0.03517 1.81409 D11 2.86068 0.00059 0.00000 0.00275 0.00273 2.86341 D12 -0.21971 0.00499 0.00000 0.02335 0.02333 -0.19638 Item Value Threshold Converged? Maximum Force 0.010682 0.000450 NO RMS Force 0.004134 0.000300 NO Maximum Displacement 0.088499 0.001800 NO RMS Displacement 0.036636 0.001200 NO Predicted change in Energy=-2.735953D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:53:53 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 -0.056754 -0.087096 0.000167 2 6 0 1.391390 0.044620 0.082313 3 6 0 -0.595776 1.264901 -0.060586 4 1 0 -0.390807 -0.682856 -0.874755 5 1 0 -0.442716 -0.665991 0.865190 6 1 0 1.815524 0.800954 0.742671 7 1 0 2.066624 -0.536364 -0.550842 8 1 0 -0.103509 2.001921 -0.695071 9 1 0 -1.431715 1.586956 0.564946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456440 0.000000 3 C 1.456754 2.336308 0.000000 4 H 1.109960 2.149750 2.121000 0.000000 5 H 1.110113 2.117028 2.146819 1.740801 0.000000 6 H 2.201219 1.089955 2.583570 3.112178 2.695660 7 H 2.239237 1.092872 3.251658 2.483011 2.884222 8 H 2.202165 2.582649 1.089998 2.706076 3.109217 9 H 2.238737 3.252946 1.092613 2.882408 2.478717 6 7 8 9 6 H 0.000000 7 H 1.877404 0.000000 8 H 2.681811 3.342629 0.000000 9 H 3.345736 4.241680 1.877224 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000014 0.582977 -0.000494 2 6 0 -1.166800 -0.286821 0.056774 3 6 0 1.166725 -0.287444 -0.057220 4 1 0 -0.015675 1.275925 -0.867436 5 1 0 0.015821 1.267815 0.873061 6 1 0 -1.141372 -1.161163 0.707067 7 1 0 -2.038189 -0.136620 -0.585480 8 1 0 1.140028 -1.165396 -0.702653 9 1 0 2.039919 -0.132833 0.581084 --------------------------------------------------------------------- Rotational constants (GHZ): 32.9064829 10.7601721 9.0613233 Leave Link 202 at Tue Mar 17 11:53:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.7850887695 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:53:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70664 NUsed= 74600 NTot= 74632 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:53:58 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:54:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.847068754466 Leave Link 401 at Tue Mar 17 11:54:02 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74599 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950862. IEnd= 112308 IEndB= 112308 NGot= 157286400 MDV= 149071069 LenX= 149071069 Symmetry 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= -117.774304996609 DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.774304996609 IErMin= 1 ErrMin= 1.38D-03 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.082 Goal= None Shift= 0.000 GapD= 0.082 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.10D-04 MaxDP=5.25D-03 OVMax= 1.31D-02 Cycle 2 Pass 0 IDiag 1: E= -117.774637702392 Delta-E= -0.000332705782 Rises=F Damp=T DIIS: error= 7.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.774637702392 IErMin= 2 ErrMin= 7.82D-04 ErrMax= 7.82D-04 EMaxC= 1.00D-01 BMatC= 3.54D-04 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.82D-03 Coeff-Com: -0.812D+00 0.181D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.806D+00 0.181D+01 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.34D-04 MaxDP=3.37D-03 DE=-3.33D-04 OVMax= 3.94D-03 Cycle 3 Pass 0 IDiag 1: E= -117.774985980038 Delta-E= -0.000348277647 Rises=F Damp=F DIIS: error= 5.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.774985980038 IErMin= 3 ErrMin= 5.84D-04 ErrMax= 5.84D-04 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 3.54D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.84D-03 Coeff-Com: -0.535D+00 0.995D+00 0.540D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.532D+00 0.989D+00 0.543D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=6.58D-05 MaxDP=1.19D-03 DE=-3.48D-04 OVMax= 1.40D-03 Cycle 4 Pass 0 IDiag 1: E= -117.775014854948 Delta-E= -0.000028874910 Rises=F Damp=F DIIS: error= 7.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.775014854948 IErMin= 4 ErrMin= 7.36D-05 ErrMax= 7.36D-05 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 1.10D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D+00 0.418D+00 0.243D+00 0.566D+00 Coeff: -0.227D+00 0.418D+00 0.243D+00 0.566D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.36D-05 MaxDP=4.87D-04 DE=-2.89D-05 OVMax= 2.24D-03 Cycle 5 Pass 0 IDiag 1: E= -117.775011963207 Delta-E= 0.000002891741 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.775014854948 IErMin= 4 ErrMin= 7.36D-05 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 1.63D-06 IDIUse=3 WtCom= 4.17D-01 WtEn= 5.83D-01 Coeff-Com: 0.260D-01-0.540D-01-0.864D-02 0.749D+00 0.287D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.760D+00 0.240D+00 Coeff: 0.108D-01-0.225D-01-0.360D-02 0.755D+00 0.260D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=3.01D-04 DE= 2.89D-06 OVMax= 1.40D-03 Cycle 6 Pass 0 IDiag 1: E= -117.775015369071 Delta-E= -0.000003405864 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.775015369071 IErMin= 6 ErrMin= 2.77D-05 ErrMax= 2.77D-05 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 1.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-01-0.291D-01-0.241D-01 0.212D+00-0.399D-01 0.866D+00 Coeff: 0.151D-01-0.291D-01-0.241D-01 0.212D+00-0.399D-01 0.866D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=5.12D-05 DE=-3.41D-06 OVMax= 2.30D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.775037995713 Delta-E= -0.000022626642 Rises=F Damp=F DIIS: error= 9.70D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.775037995713 IErMin= 1 ErrMin= 9.70D-06 ErrMax= 9.70D-06 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 3.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=5.12D-05 DE=-2.26D-05 OVMax= 3.11D-05 Cycle 8 Pass 1 IDiag 1: E= -117.775038004226 Delta-E= -0.000000008513 Rises=F Damp=F DIIS: error= 3.33D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.775038004226 IErMin= 2 ErrMin= 3.33D-06 ErrMax= 3.33D-06 EMaxC= 1.00D-01 BMatC= 4.74D-09 BMatP= 3.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D+00 0.820D+00 Coeff: 0.180D+00 0.820D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=9.71D-07 MaxDP=1.96D-05 DE=-8.51D-09 OVMax= 4.64D-05 Cycle 9 Pass 1 IDiag 1: E= -117.775038003212 Delta-E= 0.000000001014 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.775038004226 IErMin= 2 ErrMin= 3.33D-06 ErrMax= 4.30D-06 EMaxC= 1.00D-01 BMatC= 7.46D-09 BMatP= 4.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-01 0.557D+00 0.413D+00 Coeff: 0.299D-01 0.557D+00 0.413D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=2.19D-05 DE= 1.01D-09 OVMax= 9.18D-05 Cycle 10 Pass 1 IDiag 1: E= -117.775038001424 Delta-E= 0.000000001787 Rises=F Damp=F DIIS: error= 6.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.775038004226 IErMin= 2 ErrMin= 3.33D-06 ErrMax= 6.70D-06 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 4.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-01 0.357D+00 0.435D+00 0.227D+00 Coeff: -0.196D-01 0.357D+00 0.435D+00 0.227D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=8.46D-07 MaxDP=1.31D-05 DE= 1.79D-09 OVMax= 5.64D-05 Cycle 11 Pass 1 IDiag 1: E= -117.775038005558 Delta-E= -0.000000004134 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.775038005558 IErMin= 5 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 6.90D-12 BMatP= 4.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-02 0.907D-01 0.122D+00 0.707D-01 0.724D+00 Coeff: -0.707D-02 0.907D-01 0.122D+00 0.707D-01 0.724D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=3.11D-07 DE=-4.13D-09 OVMax= 1.15D-06 Cycle 12 Pass 1 IDiag 1: E= -117.775038005561 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.03D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.775038005561 IErMin= 6 ErrMin= 3.03D-08 ErrMax= 3.03D-08 EMaxC= 1.00D-01 BMatC= 3.17D-13 BMatP= 6.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.607D-03 0.137D-02 0.547D-02 0.461D-02 0.178D+00 0.811D+00 Coeff: -0.607D-03 0.137D-02 0.547D-02 0.461D-02 0.178D+00 0.811D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=2.07D-07 DE=-2.33D-12 OVMax= 1.00D-06 Cycle 13 Pass 1 IDiag 1: E= -117.775038005561 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.81D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.775038005561 IErMin= 6 ErrMin= 3.03D-08 ErrMax= 3.81D-08 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 3.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-03 0.471D-03 0.345D-02 0.308D-02 0.129D+00 0.614D+00 Coeff-Com: 0.250D+00 Coeff: -0.418D-03 0.471D-03 0.345D-02 0.308D-02 0.129D+00 0.614D+00 Coeff: 0.250D+00 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=7.67D-09 MaxDP=9.78D-08 DE=-4.26D-13 OVMax= 5.19D-07 SCF Done: E(UB+HF-LYP) = -117.775038006 A.U. after 13 cycles Convg = 0.7666D-08 -V/T = 2.0082 S**2 = 0.0000 KE= 1.168166999992D+02 PE=-4.136193995565D+02 EE= 1.082425727822D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 11:54:21 2009, MaxMem= 157286400 cpu: 17.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:54:24 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 Tue Mar 17 11:54:26 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 Tue Mar 17 11:54:33 2009, MaxMem= 157286400 cpu: 4.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.55383527D-03 2.33366974D-01 1.80827695D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005821714 -0.009366605 -0.000114069 2 6 0.007145970 -0.004018395 0.010965753 3 6 -0.006537436 0.004626084 -0.011187493 4 1 0.004114910 -0.002086929 -0.001360117 5 1 -0.003801880 0.002653241 0.001355076 6 1 0.000546126 -0.003070521 0.003781993 7 1 0.000294792 0.008229405 -0.008071380 8 1 -0.002928120 -0.000849909 -0.003842235 9 1 0.006987353 0.003883629 0.008472471 ------------------------------------------------------------------- Cartesian Forces: Max 0.011187493 RMS 0.005648992 Leave Link 716 at Tue Mar 17 11:54:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008421103 RMS 0.003962698 Search for a local minimum. Step number 25 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 21 22 23 24 25 18 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02815270 RMS(Int)= 0.00042478 Iteration 2 RMS(Cart)= 0.00058889 RMS(Int)= 0.00003738 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75227 0.00842 0.00000 0.05000 0.05000 2.80227 R2 2.75287 0.00830 0.00000 0.04928 0.04928 2.80214 R3 2.09752 0.00095 0.00000 0.00566 0.00566 2.10318 R4 2.09781 0.00099 0.00000 0.00590 0.00590 2.10371 R5 2.05972 0.00037 0.00000 0.00222 0.00222 2.06193 R6 2.06523 0.00048 0.00000 0.00287 0.00287 2.06810 R7 2.05980 0.00034 0.00000 0.00202 0.00202 2.06182 R8 2.06474 0.00065 0.00000 0.00385 0.00385 2.06859 A1 1.86119 -0.00469 0.00000 -0.02785 -0.02784 1.83334 A2 1.97387 0.00158 0.00000 0.00940 0.00937 1.98323 A3 1.92720 0.00076 0.00000 0.00451 0.00451 1.93171 A4 1.93254 0.00077 0.00000 0.00457 0.00457 1.93711 A5 1.96907 0.00155 0.00000 0.00923 0.00920 1.97826 A6 1.80255 0.00037 0.00000 0.00220 0.00213 1.80468 A7 2.07583 0.00012 0.00000 0.00070 0.00063 2.07646 A8 2.13362 0.00021 0.00000 0.00124 0.00117 2.13480 A9 2.07085 -0.00059 0.00000 -0.00348 -0.00354 2.06730 A10 2.07683 0.00011 0.00000 0.00064 0.00057 2.07740 A11 2.13268 0.00021 0.00000 0.00123 0.00116 2.13383 A12 2.07086 -0.00058 0.00000 -0.00342 -0.00349 2.06737 D1 0.75041 0.00316 0.00000 0.01878 0.01881 0.76922 D2 -2.30855 0.00691 0.00000 0.04102 0.04105 -2.26751 D3 2.87861 0.00187 0.00000 0.01112 0.01109 2.88970 D4 -0.18035 0.00562 0.00000 0.03336 0.03333 -0.14702 D5 -1.39460 0.00379 0.00000 0.02253 0.02254 -1.37206 D6 1.82962 0.00754 0.00000 0.04478 0.04478 1.87440 D7 0.74481 0.00316 0.00000 0.01876 0.01879 0.76360 D8 -2.31498 0.00697 0.00000 0.04139 0.04142 -2.27356 D9 -1.40931 0.00380 0.00000 0.02254 0.02254 -1.38676 D10 1.81409 0.00761 0.00000 0.04517 0.04517 1.85926 D11 2.86341 0.00188 0.00000 0.01117 0.01114 2.87454 D12 -0.19638 0.00569 0.00000 0.03379 0.03376 -0.16262 Item Value Threshold Converged? Maximum Force 0.008421 0.000450 NO RMS Force 0.003963 0.000300 NO Maximum Displacement 0.065594 0.001800 NO RMS Displacement 0.028208 0.001200 NO Predicted change in Energy=-2.520966D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:54:36 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 -0.070980 -0.110182 -0.000254 2 6 0 1.401111 0.044600 0.089060 3 6 0 -0.600067 1.273417 -0.067399 4 1 0 -0.404307 -0.707476 -0.878209 5 1 0 -0.458780 -0.689142 0.867913 6 1 0 1.813484 0.797768 0.762297 7 1 0 2.087566 -0.501653 -0.565217 8 1 0 -0.105027 1.998655 -0.715002 9 1 0 -1.410740 1.621057 0.580844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482899 0.000000 3 C 1.482830 2.353547 0.000000 4 H 1.112956 2.181917 2.149342 0.000000 5 H 1.113237 2.145737 2.178625 1.747068 0.000000 6 H 2.226447 1.091129 2.596125 3.142550 2.717580 7 H 2.265337 1.094390 3.259151 2.519873 2.927949 8 H 2.226930 2.594860 1.091066 2.727517 3.139270 9 H 2.264910 3.260916 1.094652 2.926398 2.515085 6 7 8 9 6 H 0.000000 7 H 1.877740 0.000000 8 H 2.702818 3.328880 0.000000 9 H 3.332619 4.249411 1.877946 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000190 0.606548 -0.000563 2 6 0 -1.175415 -0.295303 0.059486 3 6 0 1.175098 -0.296142 -0.059972 4 1 0 -0.013810 1.300415 -0.870634 5 1 0 0.014698 1.292408 0.876182 6 1 0 -1.144155 -1.160925 0.723024 7 1 0 -2.035708 -0.180207 -0.607102 8 1 0 1.142100 -1.165372 -0.718589 9 1 0 2.037638 -0.176933 0.603411 --------------------------------------------------------------------- Rotational constants (GHZ): 31.4207466 10.6275344 8.8890063 Leave Link 202 at Tue Mar 17 11:54:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.0463887688 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:54:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70664 NUsed= 74600 NTot= 74632 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:54:42 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:54:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.842610077155 Leave Link 401 at Tue Mar 17 11:54:46 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74599 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950862. IEnd= 112308 IEndB= 112308 NGot= 157286400 MDV= 149071069 LenX= 149071069 Symmetry 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= -117.776290789888 DIIS: error= 2.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.776290789888 IErMin= 1 ErrMin= 2.21D-03 ErrMax= 2.21D-03 EMaxC= 1.00D-01 BMatC= 1.50D-03 BMatP= 1.50D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.088 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.72D-04 MaxDP=5.94D-03 OVMax= 2.13D-02 Cycle 2 Pass 0 IDiag 1: E= -117.776705907752 Delta-E= -0.000415117864 Rises=F Damp=T DIIS: error= 1.20D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.776705907752 IErMin= 2 ErrMin= 1.20D-03 ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 4.21D-04 BMatP= 1.50D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: -0.839D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.829D+00 0.183D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=3.53D-04 MaxDP=3.31D-03 DE=-4.15D-04 OVMax= 3.60D-03 Cycle 3 Pass 0 IDiag 1: E= -117.777150373926 Delta-E= -0.000444466174 Rises=F Damp=F DIIS: error= 5.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.777150373926 IErMin= 3 ErrMin= 5.96D-04 ErrMax= 5.96D-04 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 4.21D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.96D-03 Coeff-Com: -0.522D+00 0.958D+00 0.565D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.519D+00 0.952D+00 0.568D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.22D-05 MaxDP=1.19D-03 DE=-4.44D-04 OVMax= 1.89D-03 Cycle 4 Pass 0 IDiag 1: E= -117.777181812609 Delta-E= -0.000031438683 Rises=F Damp=F DIIS: error= 5.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.777181812609 IErMin= 4 ErrMin= 5.21D-05 ErrMax= 5.21D-05 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 1.14D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-01 0.106D+00 0.130D+00 0.825D+00 Coeff: -0.612D-01 0.106D+00 0.130D+00 0.825D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=3.14D-04 DE=-3.14D-05 OVMax= 1.14D-03 Cycle 5 Pass 0 IDiag 1: E= -117.777181126545 Delta-E= 0.000000686064 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.777181812609 IErMin= 4 ErrMin= 5.21D-05 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 3.43D-06 BMatP= 1.22D-06 IDIUse=3 WtCom= 4.85D-01 WtEn= 5.15D-01 Coeff-Com: -0.230D-01 0.367D-01 0.797D-01 0.698D+00 0.208D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.713D+00 0.287D+00 Coeff: -0.111D-01 0.178D-01 0.386D-01 0.706D+00 0.249D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.00D-05 MaxDP=2.99D-04 DE= 6.86D-07 OVMax= 1.35D-03 Cycle 6 Pass 0 IDiag 1: E= -117.777181967363 Delta-E= -0.000000840818 Rises=F Damp=F DIIS: error= 5.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.777181967363 IErMin= 4 ErrMin= 5.21D-05 ErrMax= 5.33D-05 EMaxC= 1.00D-01 BMatC= 9.42D-07 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.367D-01-0.152D-01 0.260D+00 0.288D+00 0.485D+00 Coeff: 0.185D-01-0.367D-01-0.152D-01 0.260D+00 0.288D+00 0.485D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.26D-06 MaxDP=9.62D-05 DE=-8.41D-07 OVMax= 4.53D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.777216042199 Delta-E= -0.000034074836 Rises=F Damp=F DIIS: error= 8.88D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.777216042199 IErMin= 1 ErrMin= 8.88D-06 ErrMax= 8.88D-06 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 3.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=7.26D-06 MaxDP=9.62D-05 DE=-3.41D-05 OVMax= 9.84D-05 Cycle 8 Pass 1 IDiag 1: E= -117.777216049079 Delta-E= -0.000000006880 Rises=F Damp=F DIIS: error= 6.95D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.777216049079 IErMin= 2 ErrMin= 6.95D-06 ErrMax= 6.95D-06 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 3.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D+00 0.616D+00 Coeff: 0.384D+00 0.616D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=5.21D-05 DE=-6.88D-09 OVMax= 2.23D-04 Cycle 9 Pass 1 IDiag 1: E= -117.777216032357 Delta-E= 0.000000016722 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.777216049079 IErMin= 2 ErrMin= 6.95D-06 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D+00 0.581D+00 0.239D+00 Coeff: 0.180D+00 0.581D+00 0.239D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=4.11D-05 DE= 1.67D-08 OVMax= 2.08D-04 Cycle 10 Pass 1 IDiag 1: E= -117.777216055124 Delta-E= -0.000000022767 Rises=F Damp=F DIIS: error= 7.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.777216055124 IErMin= 2 ErrMin= 6.95D-06 ErrMax= 7.76D-06 EMaxC= 1.00D-01 BMatC= 9.04D-09 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-02 0.288D+00 0.240D+00 0.470D+00 Coeff: 0.195D-02 0.288D+00 0.240D+00 0.470D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.52D-05 DE=-2.28D-08 OVMax= 1.25D-04 Cycle 11 Pass 1 IDiag 1: E= -117.777216063086 Delta-E= -0.000000007962 Rises=F Damp=F DIIS: error= 4.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.777216063086 IErMin= 5 ErrMin= 4.36D-06 ErrMax= 4.36D-06 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 9.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-01 0.518D+00 0.471D+00 0.996D+00-0.960D+00 Coeff: -0.257D-01 0.518D+00 0.471D+00 0.996D+00-0.960D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=3.52D-05 DE=-7.96D-09 OVMax= 1.99D-04 Cycle 12 Pass 1 IDiag 1: E= -117.777216053947 Delta-E= 0.000000009139 Rises=F Damp=F DIIS: error= 9.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -117.777216063086 IErMin= 6 ErrMin= 9.95D-07 ErrMax= 9.95D-07 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.173D+00 0.171D+00 0.386D+00-0.602D+00 0.889D+00 Coeff: -0.170D-01 0.173D+00 0.171D+00 0.386D+00-0.602D+00 0.889D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=8.31D-07 MaxDP=1.02D-05 DE= 9.14D-09 OVMax= 5.66D-05 Cycle 13 Pass 1 IDiag 1: E= -117.777216053452 Delta-E= 0.000000000495 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -117.777216063086 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 8.22D-12 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-02 0.448D-01 0.465D-01 0.109D+00-0.205D+00 0.381D+00 Coeff-Com: 0.630D+00 Coeff: -0.588D-02 0.448D-01 0.465D-01 0.109D+00-0.205D+00 0.381D+00 Coeff: 0.630D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=5.87D-07 DE= 4.95D-10 OVMax= 2.45D-06 Cycle 14 Pass 1 IDiag 1: E= -117.777216053454 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -117.777216063086 IErMin= 8 ErrMin= 3.49D-08 ErrMax= 3.49D-08 EMaxC= 1.00D-01 BMatC= 5.28D-13 BMatP= 8.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03-0.302D-02-0.278D-02-0.535D-02-0.376D-02 0.314D-01 Coeff-Com: 0.216D+00 0.768D+00 Coeff: -0.172D-03-0.302D-02-0.278D-02-0.535D-02-0.376D-02 0.314D-01 Coeff: 0.216D+00 0.768D+00 Gap= 0.081 Goal= None Shift= 0.000 Gap= 0.081 Goal= None Shift= 0.000 RMSDP=6.92D-09 MaxDP=9.21D-08 DE=-1.31D-12 OVMax= 2.03D-07 SCF Done: E(UB+HF-LYP) = -117.777216053 A.U. after 14 cycles Convg = 0.6924D-08 -V/T = 2.0092 S**2 = 0.0000 KE= 1.167008017526D+02 PE=-4.120564313970D+02 EE= 1.075320248222D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 11:55:08 2009, MaxMem= 157286400 cpu: 19.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:55:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:55:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 11:55:18 2009, MaxMem= 157286400 cpu: 4.6 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.21191801D-03 2.02962328D-01 1.64460265D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001374717 0.002059708 0.000229295 2 6 -0.008754930 -0.004128826 0.009938579 3 6 0.000225758 -0.009326264 -0.010153026 4 1 0.006106809 0.000110205 0.000377252 5 1 -0.002697367 0.005453323 -0.000425326 6 1 -0.000505147 -0.003966760 0.003986524 7 1 -0.001175996 0.009064498 -0.008099832 8 1 -0.003231465 -0.002118123 -0.004130292 9 1 0.008657621 0.002852240 0.008276827 ------------------------------------------------------------------- Cartesian Forces: Max 0.010153026 RMS 0.005537867 Leave Link 716 at Tue Mar 17 11:55:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009908002 RMS 0.004615049 Search for a local minimum. Step number 26 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 21 22 23 24 26 18 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04451194 RMS(Int)= 0.00046737 Iteration 2 RMS(Cart)= 0.00047257 RMS(Int)= 0.00004662 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80227 -0.00991 0.00000 -0.05000 -0.05000 2.75227 R2 2.80214 -0.00976 0.00000 -0.04926 -0.04926 2.75288 R3 2.10318 -0.00219 0.00000 -0.01103 -0.01103 2.09215 R4 2.10371 -0.00223 0.00000 -0.01124 -0.01124 2.09247 R5 2.06193 -0.00047 0.00000 -0.00237 -0.00237 2.05957 R6 2.06810 -0.00042 0.00000 -0.00212 -0.00212 2.06598 R7 2.06182 -0.00042 0.00000 -0.00213 -0.00213 2.05968 R8 2.06859 -0.00060 0.00000 -0.00305 -0.00305 2.06554 A1 1.83334 -0.00783 0.00000 -0.03952 -0.03952 1.79382 A2 1.98323 0.00222 0.00000 0.01119 0.01111 1.99435 A3 1.93171 0.00150 0.00000 0.00755 0.00753 1.93923 A4 1.93711 0.00151 0.00000 0.00764 0.00762 1.94473 A5 1.97826 0.00221 0.00000 0.01116 0.01109 1.98936 A6 1.80468 0.00087 0.00000 0.00438 0.00421 1.80889 A7 2.07646 -0.00042 0.00000 -0.00213 -0.00218 2.07428 A8 2.13480 -0.00055 0.00000 -0.00279 -0.00284 2.13195 A9 2.06730 0.00064 0.00000 0.00322 0.00316 2.07047 A10 2.07740 -0.00040 0.00000 -0.00202 -0.00208 2.07532 A11 2.13383 -0.00056 0.00000 -0.00282 -0.00287 2.13096 A12 2.06737 0.00062 0.00000 0.00312 0.00307 2.07044 D1 0.76922 0.00361 0.00000 0.01824 0.01827 0.78749 D2 -2.26751 0.00739 0.00000 0.03727 0.03730 -2.23020 D3 2.88970 0.00147 0.00000 0.00743 0.00739 2.89709 D4 -0.14702 0.00524 0.00000 0.02646 0.02642 -0.12061 D5 -1.37206 0.00497 0.00000 0.02506 0.02507 -1.34699 D6 1.87440 0.00874 0.00000 0.04409 0.04410 1.91850 D7 0.76360 0.00359 0.00000 0.01810 0.01814 0.78174 D8 -2.27356 0.00741 0.00000 0.03739 0.03743 -2.23613 D9 -1.38676 0.00500 0.00000 0.02522 0.02523 -1.36153 D10 1.85926 0.00882 0.00000 0.04451 0.04452 1.90378 D11 2.87454 0.00149 0.00000 0.00752 0.00748 2.88202 D12 -0.16262 0.00531 0.00000 0.02681 0.02676 -0.13585 Item Value Threshold Converged? Maximum Force 0.009908 0.000450 NO RMS Force 0.004615 0.000300 NO Maximum Displacement 0.112944 0.001800 NO RMS Displacement 0.044531 0.001200 NO Predicted change in Energy=-2.264103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:55:21 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 -0.076631 -0.119573 -0.000298 2 6 0 1.365611 0.061246 0.091681 3 6 0 -0.569216 1.249603 -0.070098 4 1 0 -0.405959 -0.712923 -0.875051 5 1 0 -0.462601 -0.693180 0.864621 6 1 0 1.758757 0.812785 0.776118 7 1 0 2.059988 -0.448577 -0.581491 8 1 0 -0.066717 1.957349 -0.729305 9 1 0 -1.350972 1.620314 0.597856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456440 0.000000 3 C 1.456762 2.276383 0.000000 4 H 1.107119 2.161566 2.127465 0.000000 5 H 1.107287 2.123430 2.158582 1.740706 0.000000 6 H 2.200173 1.089875 2.515223 3.120919 2.685181 7 H 2.238564 1.093270 3.171443 2.497389 2.917967 8 H 2.201171 2.514118 1.089937 2.695678 3.118114 9 H 2.238067 3.172811 1.093038 2.916590 2.492514 6 7 8 9 6 H 0.000000 7 H 1.877465 0.000000 8 H 2.628437 3.214530 0.000000 9 H 3.217809 4.160026 1.877302 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000012 0.613444 -0.000587 2 6 0 -1.136392 -0.295200 0.064391 3 6 0 1.136322 -0.295829 -0.064814 4 1 0 -0.016729 1.301698 -0.867617 5 1 0 0.016918 1.293949 0.872747 6 1 0 -1.088696 -1.149425 0.739560 7 1 0 -1.985086 -0.215297 -0.620132 8 1 0 1.087185 -1.154000 -0.734956 9 1 0 1.986898 -0.211415 0.616455 --------------------------------------------------------------------- Rotational constants (GHZ): 31.1113665 11.2756519 9.3381801 Leave Link 202 at Tue Mar 17 11:55:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.1186610177 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:55:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:55:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:55:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.849771944628 Leave Link 401 at Tue Mar 17 11:55:31 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74307 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950570. IEnd= 112016 IEndB= 112016 NGot= 157286400 MDV= 149071361 LenX= 149071361 Symmetry 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= -117.778640222864 DIIS: error= 1.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.778640222864 IErMin= 1 ErrMin= 1.79D-03 ErrMax= 1.79D-03 EMaxC= 1.00D-01 BMatC= 1.96D-03 BMatP= 1.96D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 GapD= 0.094 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.27D-04 MaxDP=7.45D-03 OVMax= 2.03D-02 Cycle 2 Pass 0 IDiag 1: E= -117.779169277707 Delta-E= -0.000529054844 Rises=F Damp=T DIIS: error= 1.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.779169277707 IErMin= 2 ErrMin= 1.07D-03 ErrMax= 1.07D-03 EMaxC= 1.00D-01 BMatC= 5.35D-04 BMatP= 1.96D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: -0.881D+00 0.188D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.872D+00 0.187D+01 Gap= 0.089 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.16D-04 MaxDP=4.71D-03 DE=-5.29D-04 OVMax= 5.08D-03 Cycle 3 Pass 0 IDiag 1: E= -117.779739866766 Delta-E= -0.000570589059 Rises=F Damp=F DIIS: error= 6.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.779739866766 IErMin= 3 ErrMin= 6.73D-04 ErrMax= 6.73D-04 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 5.35D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.73D-03 Coeff-Com: -0.565D+00 0.104D+01 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.561D+00 0.103D+01 0.528D+00 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=7.61D-05 MaxDP=1.43D-03 DE=-5.71D-04 OVMax= 1.59D-03 Cycle 4 Pass 0 IDiag 1: E= -117.779779740672 Delta-E= -0.000039873906 Rises=F Damp=F DIIS: error= 6.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.779779740672 IErMin= 4 ErrMin= 6.09D-05 ErrMax= 6.09D-05 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 1.51D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D+00 0.270D+00 0.155D+00 0.724D+00 Coeff: -0.150D+00 0.270D+00 0.155D+00 0.724D+00 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.57D-05 MaxDP=5.05D-04 DE=-3.99D-05 OVMax= 2.33D-03 Cycle 5 Pass 0 IDiag 1: E= -117.779775895431 Delta-E= 0.000003845240 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -117.779779740672 IErMin= 4 ErrMin= 6.09D-05 ErrMax= 1.97D-04 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 1.47D-06 IDIUse=3 WtCom= 4.16D-01 WtEn= 5.84D-01 Coeff-Com: 0.482D-01-0.946D-01-0.273D-01 0.816D+00 0.258D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.807D+00 0.193D+00 Coeff: 0.201D-01-0.394D-01-0.114D-01 0.810D+00 0.220D+00 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=3.10D-04 DE= 3.85D-06 OVMax= 1.51D-03 Cycle 6 Pass 0 IDiag 1: E= -117.779780215381 Delta-E= -0.000004319950 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.779780215381 IErMin= 6 ErrMin= 2.99D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-01-0.413D-01-0.277D-01 0.227D+00-0.599D-01 0.880D+00 Coeff: 0.217D-01-0.413D-01-0.277D-01 0.227D+00-0.599D-01 0.880D+00 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.42D-06 MaxDP=5.70D-05 DE=-4.32D-06 OVMax= 2.69D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.779820953799 Delta-E= -0.000040738418 Rises=F Damp=F DIIS: error= 9.11D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.779820953799 IErMin= 1 ErrMin= 9.11D-06 ErrMax= 9.11D-06 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.42D-06 MaxDP=5.70D-05 DE=-4.07D-05 OVMax= 3.65D-05 Cycle 8 Pass 1 IDiag 1: E= -117.779820963312 Delta-E= -0.000000009513 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.779820963312 IErMin= 2 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-01 0.936D+00 Coeff: 0.641D-01 0.936D+00 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=7.39D-07 MaxDP=1.34D-05 DE=-9.51D-09 OVMax= 3.41D-05 Cycle 9 Pass 1 IDiag 1: E= -117.779820962523 Delta-E= 0.000000000789 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.779820963312 IErMin= 2 ErrMin= 1.99D-06 ErrMax= 2.95D-06 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-02 0.622D+00 0.383D+00 Coeff: -0.420D-02 0.622D+00 0.383D+00 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=9.01D-07 MaxDP=1.40D-05 DE= 7.89D-10 OVMax= 5.86D-05 Cycle 10 Pass 1 IDiag 1: E= -117.779820962455 Delta-E= 0.000000000068 Rises=F Damp=F DIIS: error= 3.51D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.779820963312 IErMin= 2 ErrMin= 1.99D-06 ErrMax= 3.51D-06 EMaxC= 1.00D-01 BMatC= 4.40D-09 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-01 0.386D+00 0.382D+00 0.252D+00 Coeff: -0.206D-01 0.386D+00 0.382D+00 0.252D+00 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.99D-07 MaxDP=7.53D-06 DE= 6.84D-11 OVMax= 3.27D-05 Cycle 11 Pass 1 IDiag 1: E= -117.779820963893 Delta-E= -0.000000001438 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.779820963893 IErMin= 5 ErrMin= 1.79D-07 ErrMax= 1.79D-07 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.801D-02 0.111D+00 0.127D+00 0.101D+00 0.669D+00 Coeff: -0.801D-02 0.111D+00 0.127D+00 0.101D+00 0.669D+00 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=3.80D-07 DE=-1.44D-09 OVMax= 1.08D-06 Cycle 12 Pass 1 IDiag 1: E= -117.779820963896 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.76D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.779820963896 IErMin= 6 ErrMin= 3.76D-08 ErrMax= 3.76D-08 EMaxC= 1.00D-01 BMatC= 3.23D-13 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-03-0.226D-02 0.131D-02 0.428D-02 0.141D+00 0.856D+00 Coeff: -0.257D-03-0.226D-02 0.131D-02 0.428D-02 0.141D+00 0.856D+00 Gap= 0.090 Goal= None Shift= 0.000 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=8.18D-09 MaxDP=7.74D-08 DE=-3.47D-12 OVMax= 3.08D-07 SCF Done: E(UB+HF-LYP) = -117.779820964 A.U. after 12 cycles Convg = 0.8185D-08 -V/T = 2.0082 S**2 = 0.0000 KE= 1.168261456940D+02 PE=-4.142888612008D+02 EE= 1.085642335252D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 11:55:49 2009, MaxMem= 157286400 cpu: 16.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:55:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:55:53 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 Tue Mar 17 11:55:59 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.66789622D-03 1.90376425D-01 1.81980324D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008452270 -0.013677202 -0.000081027 2 6 0.007361806 -0.001383146 0.011256826 3 6 -0.004299428 0.006040142 -0.011423320 4 1 0.005681676 -0.002560947 -0.002178732 5 1 -0.004953486 0.003806609 0.002128059 6 1 0.000972701 -0.005323805 0.005822756 7 1 0.000007285 0.010094553 -0.008909012 8 1 -0.005106131 -0.001455883 -0.005948427 9 1 0.008787849 0.004459680 0.009332877 ------------------------------------------------------------------- Cartesian Forces: Max 0.013677202 RMS 0.006683866 Leave Link 716 at Tue Mar 17 11:56:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009311478 RMS 0.004940798 Search for a local minimum. Step number 27 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 21 22 23 24 27 18 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03434577 RMS(Int)= 0.00061649 Iteration 2 RMS(Cart)= 0.00087788 RMS(Int)= 0.00005682 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00005682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75227 0.00920 0.00000 0.04939 0.04939 2.80166 R2 2.75288 0.00909 0.00000 0.04883 0.04883 2.80171 R3 2.09215 0.00140 0.00000 0.00754 0.00754 2.09969 R4 2.09247 0.00142 0.00000 0.00761 0.00761 2.10008 R5 2.05957 0.00034 0.00000 0.00181 0.00181 2.06137 R6 2.06598 0.00078 0.00000 0.00421 0.00421 2.07019 R7 2.05968 0.00030 0.00000 0.00160 0.00160 2.06128 R8 2.06554 0.00093 0.00000 0.00500 0.00500 2.07054 A1 1.79382 -0.00776 0.00000 -0.04165 -0.04164 1.75218 A2 1.99435 0.00264 0.00000 0.01417 0.01407 2.00841 A3 1.93923 0.00113 0.00000 0.00605 0.00606 1.94530 A4 1.94473 0.00112 0.00000 0.00602 0.00603 1.95075 A5 1.98936 0.00262 0.00000 0.01409 0.01399 2.00335 A6 1.80889 0.00061 0.00000 0.00326 0.00308 1.81197 A7 2.07428 0.00047 0.00000 0.00250 0.00246 2.07674 A8 2.13195 -0.00004 0.00000 -0.00023 -0.00027 2.13168 A9 2.07047 -0.00073 0.00000 -0.00394 -0.00398 2.06649 A10 2.07532 0.00045 0.00000 0.00243 0.00240 2.07772 A11 2.13096 -0.00004 0.00000 -0.00023 -0.00027 2.13069 A12 2.07044 -0.00073 0.00000 -0.00390 -0.00394 2.06650 D1 0.78749 0.00525 0.00000 0.02820 0.02828 0.81577 D2 -2.23020 0.00827 0.00000 0.04442 0.04449 -2.18571 D3 2.89709 0.00290 0.00000 0.01558 0.01551 2.91260 D4 -0.12061 0.00592 0.00000 0.03180 0.03173 -0.08888 D5 -1.34699 0.00621 0.00000 0.03336 0.03336 -1.31364 D6 1.91850 0.00923 0.00000 0.04958 0.04957 1.96807 D7 0.78174 0.00523 0.00000 0.02806 0.02814 0.80988 D8 -2.23613 0.00829 0.00000 0.04454 0.04461 -2.19152 D9 -1.36153 0.00624 0.00000 0.03352 0.03352 -1.32801 D10 1.90378 0.00931 0.00000 0.05000 0.04999 1.95378 D11 2.88202 0.00294 0.00000 0.01577 0.01570 2.89772 D12 -0.13585 0.00601 0.00000 0.03225 0.03218 -0.10367 Item Value Threshold Converged? Maximum Force 0.009311 0.000450 NO RMS Force 0.004941 0.000300 NO Maximum Displacement 0.091622 0.001800 NO RMS Displacement 0.034512 0.001200 NO Predicted change in Energy=-1.934927D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:56:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093797 -0.147498 -0.000696 2 6 0 1.369785 0.067332 0.098300 3 6 0 -0.565590 1.255980 -0.076676 4 1 0 -0.424138 -0.741454 -0.879703 5 1 0 -0.480000 -0.722389 0.868422 6 1 0 1.748604 0.811370 0.800308 7 1 0 2.075714 -0.400092 -0.596889 8 1 0 -0.062889 1.947724 -0.753870 9 1 0 -1.315428 1.656073 0.614837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482573 0.000000 3 C 1.482603 2.277976 0.000000 4 H 1.111108 2.197449 2.157453 0.000000 5 H 1.111314 2.153706 2.194192 1.749122 0.000000 6 H 2.226090 1.090831 2.514413 3.155076 2.706239 7 H 2.264074 1.095495 3.160646 2.538852 2.963560 8 H 2.226698 2.512891 1.090784 2.716250 3.152034 9 H 2.263654 3.162479 1.095683 2.962462 2.533639 6 7 8 9 6 H 0.000000 7 H 1.877978 0.000000 8 H 2.643535 3.179702 0.000000 9 H 3.183743 4.146799 1.878104 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000172 0.642459 -0.000628 2 6 0 -1.137162 -0.306208 0.066642 3 6 0 1.136885 -0.307056 -0.067080 4 1 0 -0.012495 1.331728 -0.872012 5 1 0 0.013343 1.324210 0.876903 6 1 0 -1.084215 -1.146704 0.759949 7 1 0 -1.970529 -0.268150 -0.643401 8 1 0 1.081949 -1.151533 -0.755303 9 1 0 1.972582 -0.264725 0.640268 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4125485 11.2648287 9.2193007 Leave Link 202 at Tue Mar 17 11:56:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4506079818 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:56:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:56:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:56:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.845978057200 Leave Link 401 at Tue Mar 17 11:56:12 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74307 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950570. IEnd= 112016 IEndB= 112016 NGot= 157286400 MDV= 149071361 LenX= 149071361 Symmetry 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= -117.781949041358 DIIS: error= 2.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.781949041358 IErMin= 1 ErrMin= 2.72D-03 ErrMax= 2.72D-03 EMaxC= 1.00D-01 BMatC= 2.02D-03 BMatP= 2.02D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.63D-04 MaxDP=7.08D-03 OVMax= 2.69D-02 Cycle 2 Pass 0 IDiag 1: E= -117.783179073724 Delta-E= -0.001230032366 Rises=F Damp=F DIIS: error= 5.83D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.783179073724 IErMin= 2 ErrMin= 5.83D-04 ErrMax= 5.83D-04 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 2.02D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.83D-03 Coeff-Com: 0.508D-01 0.949D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.505D-01 0.950D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=3.11D-03 DE=-1.23D-03 OVMax= 4.68D-03 Cycle 3 Pass 0 IDiag 1: E= -117.783199833312 Delta-E= -0.000020759588 Rises=F Damp=F DIIS: error= 7.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.783199833312 IErMin= 2 ErrMin= 5.83D-04 ErrMax= 7.29D-04 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.29D-03 Coeff-Com: -0.483D-01 0.499D+00 0.549D+00 Coeff-En: 0.000D+00 0.361D+00 0.639D+00 Coeff: -0.479D-01 0.498D+00 0.550D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=7.95D-05 MaxDP=1.41D-03 DE=-2.08D-05 OVMax= 2.11D-03 Cycle 4 Pass 0 IDiag 1: E= -117.783239963315 Delta-E= -0.000040130003 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.783239963315 IErMin= 4 ErrMin= 5.83D-05 ErrMax= 5.83D-05 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 1.47D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-02 0.318D-01 0.106D+00 0.869D+00 Coeff: -0.655D-02 0.318D-01 0.106D+00 0.869D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=1.63D-04 DE=-4.01D-05 OVMax= 5.31D-04 Cycle 5 Pass 0 IDiag 1: E= -117.783240375094 Delta-E= -0.000000411779 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.783240375094 IErMin= 5 ErrMin= 2.52D-05 ErrMax= 2.52D-05 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02-0.929D-02 0.298D-01 0.464D+00 0.517D+00 Coeff: -0.149D-02-0.929D-02 0.298D-01 0.464D+00 0.517D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.43D-04 DE=-4.12D-07 OVMax= 6.76D-04 Cycle 6 Pass 0 IDiag 1: E= -117.783240206432 Delta-E= 0.000000168661 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -117.783240375094 IErMin= 5 ErrMin= 2.52D-05 ErrMax= 4.79D-05 EMaxC= 1.00D-01 BMatC= 8.70D-07 BMatP= 3.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-03-0.214D-01-0.381D-02 0.209D+00 0.544D+00 0.272D+00 Coeff: 0.588D-03-0.214D-01-0.381D-02 0.209D+00 0.544D+00 0.272D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=7.22D-06 MaxDP=9.41D-05 DE= 1.69D-07 OVMax= 4.73D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.783297491333 Delta-E= -0.000057284901 Rises=F Damp=F DIIS: error= 8.40D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.783297491333 IErMin= 1 ErrMin= 8.40D-06 ErrMax= 8.40D-06 EMaxC= 1.00D-01 BMatC= 4.08D-08 BMatP= 4.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=7.22D-06 MaxDP=9.41D-05 DE=-5.73D-05 OVMax= 1.80D-04 Cycle 8 Pass 1 IDiag 1: E= -117.783297473627 Delta-E= 0.000000017706 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.783297491333 IErMin= 1 ErrMin= 8.40D-06 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 9.78D-08 BMatP= 4.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D+00 0.349D+00 Coeff: 0.651D+00 0.349D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.29D-06 MaxDP=5.97D-05 DE= 1.77D-08 OVMax= 2.85D-04 Cycle 9 Pass 1 IDiag 1: E= -117.783297475789 Delta-E= -0.000000002162 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -117.783297491333 IErMin= 1 ErrMin= 8.40D-06 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 8.94D-08 BMatP= 4.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D+00 0.430D+00 0.412D+00 Coeff: 0.158D+00 0.430D+00 0.412D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=3.47D-05 DE=-2.16D-09 OVMax= 1.58D-04 Cycle 10 Pass 1 IDiag 1: E= -117.783297504365 Delta-E= -0.000000028576 Rises=F Damp=F DIIS: error= 1.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.783297504365 IErMin= 4 ErrMin= 1.85D-06 ErrMax= 1.85D-06 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 4.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-01 0.185D+00 0.237D+00 0.598D+00 Coeff: -0.202D-01 0.185D+00 0.237D+00 0.598D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.45D-07 MaxDP=6.41D-06 DE=-2.86D-08 OVMax= 1.89D-05 Cycle 11 Pass 1 IDiag 1: E= -117.783297505104 Delta-E= -0.000000000740 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.783297505104 IErMin= 5 ErrMin= 2.76D-07 ErrMax= 2.76D-07 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-02 0.491D-01 0.650D-01 0.182D+00 0.712D+00 Coeff: -0.820D-02 0.491D-01 0.650D-01 0.182D+00 0.712D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=1.63D-06 DE=-7.40D-10 OVMax= 1.01D-05 Cycle 12 Pass 1 IDiag 1: E= -117.783297505176 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 3.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.783297505176 IErMin= 5 ErrMin= 2.76D-07 ErrMax= 3.91D-07 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 1.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.676D-01 0.900D-01 0.255D+00 0.111D+01-0.512D+00 Coeff: -0.119D-01 0.676D-01 0.900D-01 0.255D+00 0.111D+01-0.512D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=1.60D-06 DE=-7.13D-11 OVMax= 9.87D-06 Cycle 13 Pass 1 IDiag 1: E= -117.783297505108 Delta-E= 0.000000000068 Rises=F Damp=F DIIS: error= 2.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -117.783297505176 IErMin= 7 ErrMin= 2.74D-07 ErrMax= 2.74D-07 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-02 0.272D-01 0.368D-01 0.111D+00 0.787D+00-0.189D+01 Coeff-Com: 0.193D+01 Coeff: -0.572D-02 0.272D-01 0.368D-01 0.111D+00 0.787D+00-0.189D+01 Coeff: 0.193D+01 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=3.06D-06 DE= 6.80D-11 OVMax= 1.86D-05 Cycle 14 Pass 1 IDiag 1: E= -117.783297505046 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 5.52D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -117.783297505176 IErMin= 8 ErrMin= 5.52D-08 ErrMax= 5.52D-08 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.424D-03-0.598D-02-0.781D-02-0.197D-01 0.690D-01-0.804D+00 Coeff-Com: 0.959D+00 0.809D+00 Coeff: 0.424D-03-0.598D-02-0.781D-02-0.197D-01 0.690D-01-0.804D+00 Coeff: 0.959D+00 0.809D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=6.05D-08 MaxDP=7.15D-07 DE= 6.15D-11 OVMax= 4.06D-06 Cycle 15 Pass 1 IDiag 1: E= -117.783297505044 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 7.82D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -117.783297505176 IErMin= 9 ErrMin= 7.82D-09 ErrMax= 7.82D-09 EMaxC= 1.00D-01 BMatC= 3.24D-14 BMatP= 1.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-03-0.322D-02-0.433D-02-0.123D-01-0.215D-01-0.138D+00 Coeff-Com: 0.180D+00 0.251D+00 0.747D+00 Coeff: 0.443D-03-0.322D-02-0.433D-02-0.123D-01-0.215D-01-0.138D+00 Coeff: 0.180D+00 0.251D+00 0.747D+00 Gap= 0.094 Goal= None Shift= 0.000 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.05D-09 MaxDP=3.53D-08 DE= 1.93D-12 OVMax= 1.37D-07 SCF Done: E(UB+HF-LYP) = -117.783297505 A.U. after 15 cycles Convg = 0.3051D-08 -V/T = 2.0092 S**2 = 0.0000 KE= 1.167055455794D+02 PE=-4.128640699390D+02 EE= 1.079246188727D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 11:56:38 2009, MaxMem= 157286400 cpu: 23.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:56:40 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 Tue Mar 17 11:56:42 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 Tue Mar 17 11:56:48 2009, MaxMem= 157286400 cpu: 4.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.40818031D-03 1.57318579D-01 1.63013922D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001220048 -0.002104429 0.000207401 2 6 -0.008575908 -0.001977474 0.009766582 3 6 0.002129380 -0.008237910 -0.009948254 4 1 0.008154775 -0.000025966 0.000079291 5 1 -0.003782845 0.007176078 -0.000124572 6 1 0.000053590 -0.006578300 0.006282474 7 1 -0.001929419 0.011313220 -0.008625435 8 1 -0.005782223 -0.002769445 -0.006506099 9 1 0.010952698 0.003204226 0.008868612 ------------------------------------------------------------------- Cartesian Forces: Max 0.011313220 RMS 0.006276550 Leave Link 716 at Tue Mar 17 11:56:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011383921 RMS 0.005623454 Search for a local minimum. Step number 28 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 21 22 23 24 28 18 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04847489 RMS(Int)= 0.00060379 Iteration 2 RMS(Cart)= 0.00064894 RMS(Int)= 0.00007355 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00007355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80166 -0.00942 0.00000 -0.04139 -0.04139 2.76027 R2 2.80171 -0.00932 0.00000 -0.04094 -0.04094 2.76077 R3 2.09969 -0.00247 0.00000 -0.01086 -0.01086 2.08883 R4 2.10008 -0.00250 0.00000 -0.01096 -0.01096 2.08912 R5 2.06137 -0.00043 0.00000 -0.00187 -0.00187 2.05950 R6 2.07019 -0.00060 0.00000 -0.00262 -0.00262 2.06757 R7 2.06128 -0.00038 0.00000 -0.00168 -0.00168 2.05960 R8 2.07054 -0.00073 0.00000 -0.00320 -0.00320 2.06735 A1 1.75218 -0.01138 0.00000 -0.05000 -0.04999 1.70219 A2 2.00841 0.00343 0.00000 0.01507 0.01493 2.02335 A3 1.94530 0.00185 0.00000 0.00814 0.00813 1.95343 A4 1.95075 0.00186 0.00000 0.00816 0.00814 1.95890 A5 2.00335 0.00343 0.00000 0.01506 0.01493 2.01828 A6 1.81197 0.00111 0.00000 0.00488 0.00462 1.81659 A7 2.07674 -0.00012 0.00000 -0.00054 -0.00057 2.07618 A8 2.13168 -0.00076 0.00000 -0.00334 -0.00337 2.12832 A9 2.06649 0.00053 0.00000 0.00232 0.00229 2.06878 A10 2.07772 -0.00011 0.00000 -0.00048 -0.00051 2.07721 A11 2.13069 -0.00076 0.00000 -0.00336 -0.00338 2.12731 A12 2.06650 0.00051 0.00000 0.00225 0.00223 2.06872 D1 0.81577 0.00602 0.00000 0.02646 0.02654 0.84231 D2 -2.18571 0.00898 0.00000 0.03945 0.03953 -2.14618 D3 2.91260 0.00255 0.00000 0.01120 0.01111 2.92371 D4 -0.08888 0.00551 0.00000 0.02420 0.02410 -0.06478 D5 -1.31364 0.00774 0.00000 0.03398 0.03399 -1.27964 D6 1.96807 0.01070 0.00000 0.04698 0.04698 2.01505 D7 0.80988 0.00598 0.00000 0.02629 0.02637 0.83625 D8 -2.19152 0.00898 0.00000 0.03944 0.03953 -2.15199 D9 -1.32801 0.00779 0.00000 0.03424 0.03424 -1.29377 D10 1.95378 0.01079 0.00000 0.04739 0.04740 2.00117 D11 2.89772 0.00260 0.00000 0.01141 0.01131 2.90904 D12 -0.10367 0.00559 0.00000 0.02456 0.02447 -0.07920 Item Value Threshold Converged? Maximum Force 0.011384 0.000450 NO RMS Force 0.005623 0.000300 NO Maximum Displacement 0.129617 0.001800 NO RMS Displacement 0.048499 0.001200 NO Predicted change in Energy=-1.560404D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:56:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102022 -0.161034 -0.000781 2 6 0 1.333879 0.086902 0.100630 3 6 0 -0.531920 1.233028 -0.079034 4 1 0 -0.430159 -0.749773 -0.876869 5 1 0 -0.484539 -0.731676 0.865366 6 1 0 1.692532 0.824892 0.817911 7 1 0 2.046455 -0.337767 -0.612790 8 1 0 -0.025128 1.904419 -0.772046 9 1 0 -1.246838 1.658054 0.631645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460673 0.000000 3 C 1.460939 2.197064 0.000000 4 H 1.105359 2.183429 2.139718 0.000000 5 H 1.105515 2.135775 2.180412 1.743178 0.000000 6 H 2.205160 1.089841 2.432956 3.139693 2.676713 7 H 2.240924 1.094110 3.065992 2.524501 2.957370 8 H 2.206095 2.431426 1.089895 2.686964 3.137065 9 H 2.240457 3.067669 1.093992 2.956384 2.519233 6 7 8 9 6 H 0.000000 7 H 1.877216 0.000000 8 H 2.577537 3.056831 0.000000 9 H 3.060842 4.046936 1.877131 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000052 0.654153 -0.000667 2 6 0 -1.096302 -0.308378 0.070783 3 6 0 1.096172 -0.309121 -0.071143 4 1 0 -0.012674 1.337639 -0.869290 5 1 0 0.013120 1.330544 0.873683 6 1 0 -1.028885 -1.133237 0.779878 7 1 0 -1.913347 -0.310219 -0.656893 8 1 0 1.026806 -1.138320 -0.775051 9 1 0 1.915447 -0.306331 0.653840 --------------------------------------------------------------------- Rotational constants (GHZ): 28.8589807 12.0058174 9.6844924 Leave Link 202 at Tue Mar 17 11:56:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.4622722670 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:56:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:56:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:56:59 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.853093487708 Leave Link 401 at Tue Mar 17 11:57:01 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74307 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950570. IEnd= 112016 IEndB= 112016 NGot= 157286400 MDV= 149071361 LenX= 149071361 Symmetry 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= -117.785758585681 DIIS: error= 2.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.785758585681 IErMin= 1 ErrMin= 2.47D-03 ErrMax= 2.47D-03 EMaxC= 1.00D-01 BMatC= 2.37D-03 BMatP= 2.37D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.113 Goal= None Shift= 0.000 Gap= 0.113 Goal= None Shift= 0.000 GapD= 0.113 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.99D-04 MaxDP=9.39D-03 OVMax= 2.64D-02 Cycle 2 Pass 0 IDiag 1: E= -117.787234710518 Delta-E= -0.001476124837 Rises=F Damp=F DIIS: error= 7.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.787234710518 IErMin= 2 ErrMin= 7.02D-04 ErrMax= 7.02D-04 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 2.37D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.02D-03 Coeff-Com: 0.904D-02 0.991D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.898D-02 0.991D+00 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=1.86D-04 MaxDP=2.13D-03 DE=-1.48D-03 OVMax= 6.20D-03 Cycle 3 Pass 0 IDiag 1: E= -117.787255673619 Delta-E= -0.000020963101 Rises=F Damp=F DIIS: error= 7.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.787255673619 IErMin= 2 ErrMin= 7.02D-04 ErrMax= 7.12D-04 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 1.21D-04 IDIUse=3 WtCom= 2.73D-01 WtEn= 7.27D-01 Coeff-Com: -0.524D-01 0.549D+00 0.503D+00 Coeff-En: 0.000D+00 0.341D+00 0.659D+00 Coeff: -0.143D-01 0.398D+00 0.616D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=9.74D-05 MaxDP=1.81D-03 DE=-2.10D-05 OVMax= 1.98D-03 Cycle 4 Pass 0 IDiag 1: E= -117.787290428735 Delta-E= -0.000034755116 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.787290428735 IErMin= 4 ErrMin= 2.62D-04 ErrMax= 2.62D-04 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: -0.672D-02-0.499D-02 0.260D+00 0.751D+00 Coeff-En: 0.000D+00 0.000D+00 0.495D-01 0.951D+00 Coeff: -0.671D-02-0.498D-02 0.260D+00 0.752D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=4.46D-04 DE=-3.48D-05 OVMax= 1.68D-03 Cycle 5 Pass 0 IDiag 1: E= -117.787293247655 Delta-E= -0.000002818920 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.787293247655 IErMin= 5 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 7.00D-06 BMatP= 1.80D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.549D-03-0.723D-01 0.168D+00 0.668D+00 0.236D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.259D+00 0.741D+00 Coeff: 0.548D-03-0.723D-01 0.168D+00 0.667D+00 0.236D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=2.50D-04 DE=-2.82D-06 OVMax= 1.29D-03 Cycle 6 Pass 0 IDiag 1: E= -117.787295481802 Delta-E= -0.000002234147 Rises=F Damp=F DIIS: error= 9.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.787295481802 IErMin= 6 ErrMin= 9.10D-06 ErrMax= 9.10D-06 EMaxC= 1.00D-01 BMatC= 5.89D-08 BMatP= 7.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-02-0.365D-01 0.380D-01 0.205D+00 0.116D+00 0.675D+00 Coeff: 0.155D-02-0.365D-01 0.380D-01 0.205D+00 0.116D+00 0.675D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=3.19D-05 DE=-2.23D-06 OVMax= 8.93D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.787362649437 Delta-E= -0.000067167635 Rises=F Damp=F DIIS: error= 9.93D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.787362649437 IErMin= 1 ErrMin= 9.93D-06 ErrMax= 9.93D-06 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 3.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=3.19D-05 DE=-6.72D-05 OVMax= 4.09D-05 Cycle 8 Pass 1 IDiag 1: E= -117.787362660717 Delta-E= -0.000000011281 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.787362660717 IErMin= 2 ErrMin= 1.58D-06 ErrMax= 1.58D-06 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 3.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-01 0.988D+00 Coeff: 0.120D-01 0.988D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.51D-07 MaxDP=1.05D-05 DE=-1.13D-08 OVMax= 3.90D-05 Cycle 9 Pass 1 IDiag 1: E= -117.787362659468 Delta-E= 0.000000001249 Rises=F Damp=F DIIS: error= 3.28D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.787362660717 IErMin= 2 ErrMin= 1.58D-06 ErrMax= 3.28D-06 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.722D+00 0.294D+00 Coeff: -0.158D-01 0.722D+00 0.294D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=9.80D-06 DE= 1.25D-09 OVMax= 4.60D-05 Cycle 10 Pass 1 IDiag 1: E= -117.787362660707 Delta-E= -0.000000001239 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -117.787362660717 IErMin= 2 ErrMin= 1.58D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.358D+00 0.274D+00 0.387D+00 Coeff: -0.191D-01 0.358D+00 0.274D+00 0.387D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=3.94D-06 DE=-1.24D-09 OVMax= 1.59D-05 Cycle 11 Pass 1 IDiag 1: E= -117.787362661093 Delta-E= -0.000000000386 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.787362661093 IErMin= 5 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-02 0.700D-01 0.782D-01 0.153D+00 0.704D+00 Coeff: -0.572D-02 0.700D-01 0.782D-01 0.153D+00 0.704D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=3.84D-07 DE=-3.86D-10 OVMax= 8.07D-07 Cycle 12 Pass 1 IDiag 1: E= -117.787362661096 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.72D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.787362661096 IErMin= 6 ErrMin= 1.72D-08 ErrMax= 1.72D-08 EMaxC= 1.00D-01 BMatC= 9.29D-14 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-03-0.883D-02-0.404D-02-0.193D-02 0.661D-01 0.948D+00 Coeff: 0.260D-03-0.883D-02-0.404D-02-0.193D-02 0.661D-01 0.948D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=6.04D-09 MaxDP=5.08D-08 DE=-3.07D-12 OVMax= 1.77D-07 SCF Done: E(UB+HF-LYP) = -117.787362661 A.U. after 12 cycles Convg = 0.6041D-08 -V/T = 2.0084 S**2 = 0.0000 KE= 1.168100796456D+02 PE=-4.149585938759D+02 EE= 1.088988793022D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 11:57:19 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 Tue Mar 17 11:57:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:57:23 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 Tue Mar 17 11:57:30 2009, MaxMem= 157286400 cpu: 4.6 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.74062364D-03 1.36153540D-01 1.72735206D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010331987 -0.016787847 -0.000042243 2 6 0.003510537 0.002412256 0.011616442 3 6 0.000772549 0.004390758 -0.011689805 4 1 0.008206715 -0.002497809 -0.002405750 5 1 -0.006054245 0.006057020 0.002330019 6 1 0.001680711 -0.008511731 0.008236865 7 1 -0.001083941 0.012568850 -0.009623576 8 1 -0.008239273 -0.002214379 -0.008465528 9 1 0.011538934 0.004582882 0.010043577 ------------------------------------------------------------------- Cartesian Forces: Max 0.016787847 RMS 0.007819028 Leave Link 716 at Tue Mar 17 11:57:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012936112 RMS 0.006082308 Search for a local minimum. Step number 29 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 21 22 23 24 29 18 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03662983 RMS(Int)= 0.00059931 Iteration 2 RMS(Cart)= 0.00080412 RMS(Int)= 0.00008666 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00008666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76027 0.00585 0.00000 0.02260 0.02260 2.78287 R2 2.76077 0.00579 0.00000 0.02239 0.02239 2.78317 R3 2.08883 0.00080 0.00000 0.00310 0.00310 2.09192 R4 2.08912 0.00079 0.00000 0.00307 0.00307 2.09219 R5 2.05950 0.00021 0.00000 0.00081 0.00081 2.06031 R6 2.06757 0.00069 0.00000 0.00267 0.00267 2.07024 R7 2.05960 0.00019 0.00000 0.00072 0.00072 2.06033 R8 2.06735 0.00076 0.00000 0.00296 0.00296 2.07030 A1 1.70219 -0.01294 0.00000 -0.05000 -0.04996 1.65223 A2 2.02335 0.00441 0.00000 0.01704 0.01688 2.04023 A3 1.95343 0.00172 0.00000 0.00663 0.00667 1.96010 A4 1.95890 0.00171 0.00000 0.00660 0.00664 1.96554 A5 2.01828 0.00440 0.00000 0.01701 0.01685 2.03513 A6 1.81659 0.00083 0.00000 0.00320 0.00294 1.81953 A7 2.07618 0.00095 0.00000 0.00368 0.00367 2.07985 A8 2.12832 -0.00056 0.00000 -0.00217 -0.00218 2.12614 A9 2.06878 -0.00065 0.00000 -0.00252 -0.00252 2.06625 A10 2.07721 0.00094 0.00000 0.00365 0.00364 2.08085 A11 2.12731 -0.00056 0.00000 -0.00215 -0.00216 2.12514 A12 2.06872 -0.00065 0.00000 -0.00252 -0.00253 2.06620 D1 0.84231 0.00815 0.00000 0.03150 0.03162 0.87393 D2 -2.14618 0.01020 0.00000 0.03941 0.03953 -2.10665 D3 2.92371 0.00389 0.00000 0.01502 0.01490 2.93861 D4 -0.06478 0.00593 0.00000 0.02292 0.02281 -0.04197 D5 -1.27964 0.00956 0.00000 0.03694 0.03694 -1.24271 D6 2.01505 0.01160 0.00000 0.04485 0.04484 2.05989 D7 0.83625 0.00811 0.00000 0.03136 0.03149 0.86774 D8 -2.15199 0.01019 0.00000 0.03939 0.03952 -2.11247 D9 -1.29377 0.00962 0.00000 0.03719 0.03718 -1.25659 D10 2.00117 0.01170 0.00000 0.04522 0.04521 2.04638 D11 2.90904 0.00395 0.00000 0.01526 0.01514 2.92418 D12 -0.07920 0.00603 0.00000 0.02329 0.02318 -0.05603 Item Value Threshold Converged? Maximum Force 0.012936 0.000450 NO RMS Force 0.006082 0.000300 NO Maximum Displacement 0.106459 0.001800 NO RMS Displacement 0.036860 0.001200 NO Predicted change in Energy=-1.190017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:57:34 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 -0.117173 -0.185745 -0.001075 2 6 0 1.323408 0.100611 0.105540 3 6 0 -0.514920 1.229900 -0.083845 4 1 0 -0.447390 -0.772790 -0.879585 5 1 0 -0.497328 -0.757600 0.867383 6 1 0 1.667428 0.828853 0.840390 7 1 0 2.043935 -0.281431 -0.625934 8 1 0 -0.009787 1.884037 -0.794937 9 1 0 -1.195912 1.681211 0.646095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472630 0.000000 3 C 1.472788 2.165781 0.000000 4 H 1.106998 2.206587 2.156045 0.000000 5 H 1.107139 2.152210 2.203475 1.747748 0.000000 6 H 2.218620 1.090271 2.403683 3.161649 2.683976 7 H 2.251665 1.095523 3.020881 2.551955 2.985758 8 H 2.219402 2.401848 1.090278 2.693954 3.158995 9 H 2.251229 3.022824 1.095556 2.984979 2.546524 6 7 8 9 6 H 0.000000 7 H 1.877391 0.000000 8 H 2.569194 2.989245 0.000000 9 H 2.993824 3.995827 1.877393 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000149 0.679693 -0.000695 2 6 0 -1.080557 -0.317976 0.072605 3 6 0 1.080328 -0.318855 -0.072944 4 1 0 -0.007120 1.362760 -0.871792 5 1 0 0.007907 1.355944 0.875878 6 1 0 -1.008388 -1.127017 0.799884 7 1 0 -1.879505 -0.360094 -0.675779 8 1 0 1.005805 -1.132331 -0.795031 9 1 0 1.881783 -0.356433 0.673046 --------------------------------------------------------------------- Rotational constants (GHZ): 27.5113898 12.3098373 9.7662480 Leave Link 202 at Tue Mar 17 11:57:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.3349390099 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:57:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:57:39 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:57:40 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.853403235901 Leave Link 401 at Tue Mar 17 11:57:43 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74307 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950570. IEnd= 112016 IEndB= 112016 NGot= 157286400 MDV= 149071361 LenX= 149071361 Symmetry 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= -117.790641904314 DIIS: error= 2.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.790641904314 IErMin= 1 ErrMin= 2.14D-03 ErrMax= 2.14D-03 EMaxC= 1.00D-01 BMatC= 1.78D-03 BMatP= 1.78D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.124 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 GapD= 0.124 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.32D-04 MaxDP=7.33D-03 OVMax= 2.78D-02 Cycle 2 Pass 0 IDiag 1: E= -117.791908012887 Delta-E= -0.001266108573 Rises=F Damp=F DIIS: error= 3.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.791908012887 IErMin= 2 ErrMin= 3.67D-04 ErrMax= 3.67D-04 EMaxC= 1.00D-01 BMatC= 6.84D-05 BMatP= 1.78D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.67D-03 Coeff-Com: -0.518D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.516D-01 0.105D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=1.98D-03 DE=-1.27D-03 OVMax= 5.25D-03 Cycle 3 Pass 0 IDiag 1: E= -117.791934355723 Delta-E= -0.000026342836 Rises=F Damp=F DIIS: error= 4.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.791934355723 IErMin= 2 ErrMin= 3.67D-04 ErrMax= 4.46D-04 EMaxC= 1.00D-01 BMatC= 5.10D-05 BMatP= 6.84D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 Coeff-Com: -0.532D-01 0.509D+00 0.545D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.529D-01 0.506D+00 0.547D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=9.52D-04 DE=-2.63D-05 OVMax= 1.29D-03 Cycle 4 Pass 0 IDiag 1: E= -117.791947580708 Delta-E= -0.000013224984 Rises=F Damp=F DIIS: error= 7.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.791947580708 IErMin= 4 ErrMin= 7.16D-05 ErrMax= 7.16D-05 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 5.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-02 0.292D-01 0.162D+00 0.815D+00 Coeff: -0.658D-02 0.292D-01 0.162D+00 0.815D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=2.02D-04 DE=-1.32D-05 OVMax= 5.26D-04 Cycle 5 Pass 0 IDiag 1: E= -117.791947920698 Delta-E= -0.000000339990 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.791947920698 IErMin= 5 ErrMin= 4.23D-05 ErrMax= 4.23D-05 EMaxC= 1.00D-01 BMatC= 7.31D-07 BMatP= 1.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02-0.581D-02 0.837D-01 0.549D+00 0.375D+00 Coeff: -0.198D-02-0.581D-02 0.837D-01 0.549D+00 0.375D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.25D-04 DE=-3.40D-07 OVMax= 6.42D-04 Cycle 6 Pass 0 IDiag 1: E= -117.791948022518 Delta-E= -0.000000101820 Rises=F Damp=F DIIS: error= 3.28D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.791948022518 IErMin= 6 ErrMin= 3.28D-05 ErrMax= 3.28D-05 EMaxC= 1.00D-01 BMatC= 4.21D-07 BMatP= 7.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.233D-01 0.569D-02 0.173D+00 0.399D+00 0.444D+00 Coeff: 0.131D-02-0.233D-01 0.569D-02 0.173D+00 0.399D+00 0.444D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=6.34D-05 DE=-1.02D-07 OVMax= 2.86D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -117.792024364883 Delta-E= -0.000076342365 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.792024364883 IErMin= 1 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 3.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=6.34D-05 DE=-7.63D-05 OVMax= 4.31D-05 Cycle 8 Pass 1 IDiag 1: E= -117.792024377436 Delta-E= -0.000000012553 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.792024377436 IErMin= 2 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 3.37D-09 BMatP= 3.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-01 0.919D+00 Coeff: 0.813D-01 0.919D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=2.13D-05 DE=-1.26D-08 OVMax= 9.24D-05 Cycle 9 Pass 1 IDiag 1: E= -117.792024370002 Delta-E= 0.000000007434 Rises=F Damp=F DIIS: error= 8.35D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.792024377436 IErMin= 2 ErrMin= 2.39D-06 ErrMax= 8.35D-06 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-02 0.754D+00 0.250D+00 Coeff: -0.424D-02 0.754D+00 0.250D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.57D-05 DE= 7.43D-09 OVMax= 8.09D-05 Cycle 10 Pass 1 IDiag 1: E= -117.792024378285 Delta-E= -0.000000008283 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.792024378285 IErMin= 4 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 7.36D-10 BMatP= 3.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.337D+00 0.165D+00 0.514D+00 Coeff: -0.163D-01 0.337D+00 0.165D+00 0.514D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=3.35D-06 DE=-8.28D-09 OVMax= 1.02D-05 Cycle 11 Pass 1 IDiag 1: E= -117.792024378502 Delta-E= -0.000000000217 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.792024378502 IErMin= 5 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 7.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-02 0.651D-01 0.414D-01 0.191D+00 0.708D+00 Coeff: -0.568D-02 0.651D-01 0.414D-01 0.191D+00 0.708D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=2.56D-08 MaxDP=4.54D-07 DE=-2.17D-10 OVMax= 7.33D-07 Cycle 12 Pass 1 IDiag 1: E= -117.792024378505 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.13D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.792024378505 IErMin= 6 ErrMin= 2.13D-08 ErrMax= 2.13D-08 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03-0.401D-02-0.757D-03 0.482D-02 0.102D+00 0.898D+00 Coeff: -0.167D-03-0.401D-02-0.757D-03 0.482D-02 0.102D+00 0.898D+00 Gap= 0.116 Goal= None Shift= 0.000 Gap= 0.116 Goal= None Shift= 0.000 RMSDP=8.37D-09 MaxDP=9.12D-08 DE=-3.64D-12 OVMax= 3.92D-07 SCF Done: E(UB+HF-LYP) = -117.792024379 A.U. after 12 cycles Convg = 0.8373D-08 -V/T = 2.0089 S**2 = 0.0000 KE= 1.167514536704D+02 PE=-4.146599161206D+02 EE= 1.087814990617D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 11:58:01 2009, MaxMem= 157286400 cpu: 16.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:58:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:58:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 11:58:11 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.68707184D-03 1.07317127D-01 1.64072668D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007528885 -0.012286016 0.000068008 2 6 -0.004746356 0.003361995 0.010872411 3 6 0.005271287 -0.002471533 -0.010938570 4 1 0.010160837 -0.001288270 -0.001365610 5 1 -0.005855781 0.008345072 0.001306448 6 1 0.001666568 -0.010248567 0.009079380 7 1 -0.002508215 0.013741499 -0.009383383 8 1 -0.009761225 -0.002972748 -0.009384491 9 1 0.013301769 0.003818568 0.009745808 ------------------------------------------------------------------- Cartesian Forces: Max 0.013741499 RMS 0.007882768 Leave Link 716 at Tue Mar 17 11:58:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016336139 RMS 0.006806692 Search for a local minimum. Step number 30 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 21 22 23 24 30 18 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03969713 RMS(Int)= 0.00050719 Iteration 2 RMS(Cart)= 0.00059167 RMS(Int)= 0.00008741 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00008741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78287 -0.00337 0.00000 -0.01031 -0.01031 2.77256 R2 2.78317 -0.00335 0.00000 -0.01025 -0.01025 2.77292 R3 2.09192 -0.00126 0.00000 -0.00387 -0.00387 2.08805 R4 2.09219 -0.00127 0.00000 -0.00390 -0.00390 2.08829 R5 2.06031 -0.00020 0.00000 -0.00061 -0.00061 2.05970 R6 2.07024 -0.00018 0.00000 -0.00054 -0.00054 2.06970 R7 2.06033 -0.00019 0.00000 -0.00057 -0.00057 2.05976 R8 2.07030 -0.00020 0.00000 -0.00062 -0.00062 2.06968 A1 1.65223 -0.01634 0.00000 -0.05000 -0.04996 1.60228 A2 2.04023 0.00535 0.00000 0.01639 0.01622 2.05645 A3 1.96010 0.00219 0.00000 0.00670 0.00674 1.96683 A4 1.96554 0.00219 0.00000 0.00670 0.00673 1.97227 A5 2.03513 0.00534 0.00000 0.01635 0.01619 2.05132 A6 1.81953 0.00108 0.00000 0.00330 0.00303 1.82255 A7 2.07985 0.00084 0.00000 0.00258 0.00258 2.08243 A8 2.12614 -0.00098 0.00000 -0.00299 -0.00300 2.12315 A9 2.06625 -0.00008 0.00000 -0.00025 -0.00026 2.06600 A10 2.08085 0.00085 0.00000 0.00259 0.00258 2.08344 A11 2.12514 -0.00097 0.00000 -0.00298 -0.00299 2.12216 A12 2.06620 -0.00009 0.00000 -0.00028 -0.00028 2.06591 D1 0.87393 0.00952 0.00000 0.02914 0.02926 0.90320 D2 -2.10665 0.01111 0.00000 0.03401 0.03413 -2.07252 D3 2.93861 0.00393 0.00000 0.01203 0.01192 2.95053 D4 -0.04197 0.00552 0.00000 0.01690 0.01679 -0.02518 D5 -1.24271 0.01136 0.00000 0.03476 0.03475 -1.20796 D6 2.05989 0.01295 0.00000 0.03962 0.03962 2.09951 D7 0.86774 0.00948 0.00000 0.02903 0.02915 0.89690 D8 -2.11247 0.01110 0.00000 0.03397 0.03410 -2.07837 D9 -1.25659 0.01144 0.00000 0.03500 0.03499 -1.22160 D10 2.04638 0.01305 0.00000 0.03994 0.03993 2.08632 D11 2.92418 0.00400 0.00000 0.01226 0.01214 2.93632 D12 -0.05603 0.00562 0.00000 0.01720 0.01709 -0.03894 Item Value Threshold Converged? Maximum Force 0.016336 0.000450 NO RMS Force 0.006807 0.000300 NO Maximum Displacement 0.112004 0.001800 NO RMS Displacement 0.039797 0.001200 NO Predicted change in Energy=-9.093076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:58:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127822 -0.203162 -0.001250 2 6 0 1.299518 0.118207 0.108404 3 6 0 -0.488410 1.216642 -0.086649 4 1 0 -0.459221 -0.786391 -0.879278 5 1 0 -0.504071 -0.774442 0.866658 6 1 0 1.628515 0.837309 0.858496 7 1 0 2.024654 -0.224392 -0.637484 8 1 0 0.015740 1.853483 -0.813504 9 1 0 -1.136642 1.689790 0.658639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467175 0.000000 3 C 1.467365 2.107437 0.000000 4 H 1.104950 2.210651 2.154357 0.000000 5 H 1.105074 2.150513 2.207591 1.746553 0.000000 6 H 2.215054 1.089947 2.349163 3.164633 2.673150 7 H 2.244637 1.095237 2.948811 2.558112 2.993233 8 H 2.215887 2.347165 1.089978 2.683066 3.162141 9 H 2.244201 2.950848 1.095229 2.992584 2.552618 6 7 8 9 6 H 0.000000 7 H 1.876723 0.000000 8 H 2.535594 2.895562 0.000000 9 H 2.900476 3.916352 1.876695 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000158 0.696910 -0.000726 2 6 0 -1.051167 -0.323687 0.074766 3 6 0 1.050938 -0.324607 -0.075057 4 1 0 -0.003019 1.377240 -0.871390 5 1 0 0.003844 1.370734 0.875137 6 1 0 -0.972223 -1.117184 0.817809 7 1 0 -1.832210 -0.401735 -0.689056 8 1 0 0.969418 -1.122718 -0.812909 9 1 0 1.834617 -0.398036 0.686509 --------------------------------------------------------------------- Rotational constants (GHZ): 26.6818162 12.9076020 10.0632800 Leave Link 202 at Tue Mar 17 11:58:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 71.8280996642 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:58:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:58:19 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:58:21 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.857871464853 Leave Link 401 at Tue Mar 17 11:58:24 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74307 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950570. IEnd= 112016 IEndB= 112016 NGot= 157286400 MDV= 149071361 LenX= 149071361 Symmetry 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= -117.795440161794 DIIS: error= 2.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.795440161794 IErMin= 1 ErrMin= 2.49D-03 ErrMax= 2.49D-03 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 1.75D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.136 Goal= None Shift= 0.000 Gap= 0.136 Goal= None Shift= 0.000 GapD= 0.136 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.15D-04 MaxDP=8.57D-03 OVMax= 2.59D-02 Cycle 2 Pass 0 IDiag 1: E= -117.796690777243 Delta-E= -0.001250615450 Rises=F Damp=F DIIS: error= 3.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.796690777243 IErMin= 2 ErrMin= 3.96D-04 ErrMax= 3.96D-04 EMaxC= 1.00D-01 BMatC= 3.86D-05 BMatP= 1.75D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 Coeff-Com: -0.764D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.761D-01 0.108D+01 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=1.25D-03 DE=-1.25D-03 OVMax= 5.67D-03 Cycle 3 Pass 0 IDiag 1: E= -117.796718573741 Delta-E= -0.000027796498 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.796718573741 IErMin= 3 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 3.86D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: -0.540D-01 0.508D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.538D-01 0.507D+00 0.547D+00 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.67D-05 MaxDP=5.68D-04 DE=-2.78D-05 OVMax= 7.75D-04 Cycle 4 Pass 0 IDiag 1: E= -117.796725176440 Delta-E= -0.000006602699 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.796725176440 IErMin= 4 ErrMin= 5.79D-05 ErrMax= 5.79D-05 EMaxC= 1.00D-01 BMatC= 9.53D-07 BMatP= 2.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-02 0.196D-01 0.158D+00 0.827D+00 Coeff: -0.525D-02 0.196D-01 0.158D+00 0.827D+00 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.89D-04 DE=-6.60D-06 OVMax= 5.63D-04 Cycle 5 Pass 0 IDiag 1: E= -117.796725243743 Delta-E= -0.000000067303 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.796725243743 IErMin= 5 ErrMin= 5.01D-05 ErrMax= 5.01D-05 EMaxC= 1.00D-01 BMatC= 9.51D-07 BMatP= 9.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-03-0.157D-01 0.827D-01 0.601D+00 0.333D+00 Coeff: -0.694D-03-0.157D-01 0.827D-01 0.601D+00 0.333D+00 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=9.23D-06 MaxDP=1.27D-04 DE=-6.73D-08 OVMax= 5.67D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.796809493132 Delta-E= -0.000084249390 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.796809493132 IErMin= 1 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 2.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=9.23D-06 MaxDP=1.27D-04 DE=-8.42D-05 OVMax= 7.66D-04 Cycle 7 Pass 1 IDiag 1: E= -117.796808938796 Delta-E= 0.000000554337 Rises=F Damp=F DIIS: error= 7.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.796809493132 IErMin= 1 ErrMin= 2.11D-05 ErrMax= 7.49D-05 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 2.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.762D+00 0.238D+00 Coeff: 0.762D+00 0.238D+00 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.27D-04 DE= 5.54D-07 OVMax= 6.42D-04 Cycle 8 Pass 1 IDiag 1: E= -117.796809561591 Delta-E= -0.000000622796 Rises=F Damp=F DIIS: error= 5.82D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.796809561591 IErMin= 3 ErrMin= 5.82D-06 ErrMax= 5.82D-06 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 2.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D+00 0.100D+00 0.745D+00 Coeff: 0.154D+00 0.100D+00 0.745D+00 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.44D-05 DE=-6.23D-07 OVMax= 5.01D-05 Cycle 9 Pass 1 IDiag 1: E= -117.796809566115 Delta-E= -0.000000004523 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.796809566115 IErMin= 4 ErrMin= 2.43D-06 ErrMax= 2.43D-06 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-03 0.240D-01 0.347D+00 0.629D+00 Coeff: -0.227D-03 0.240D-01 0.347D+00 0.629D+00 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=6.11D-06 DE=-4.52D-09 OVMax= 6.29D-06 Cycle 10 Pass 1 IDiag 1: E= -117.796809566588 Delta-E= -0.000000000473 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.796809566588 IErMin= 5 ErrMin= 4.98D-07 ErrMax= 4.98D-07 EMaxC= 1.00D-01 BMatC= 8.85D-11 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.950D-02 0.398D-02 0.100D+00 0.264D+00 0.642D+00 Coeff: -0.950D-02 0.398D-02 0.100D+00 0.264D+00 0.642D+00 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=8.03D-08 MaxDP=1.02D-06 DE=-4.73D-10 OVMax= 2.08D-06 Cycle 11 Pass 1 IDiag 1: E= -117.796809566615 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 4.92D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.796809566615 IErMin= 6 ErrMin= 4.92D-08 ErrMax= 4.92D-08 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 8.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02-0.145D-03 0.527D-02 0.205D-01 0.130D+00 0.846D+00 Coeff: -0.173D-02-0.145D-03 0.527D-02 0.205D-01 0.130D+00 0.846D+00 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=2.74D-07 DE=-2.66D-11 OVMax= 1.09D-06 Cycle 12 Pass 1 IDiag 1: E= -117.796809566616 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.92D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.796809566616 IErMin= 7 ErrMin= 2.92D-08 ErrMax= 2.92D-08 EMaxC= 1.00D-01 BMatC= 3.41D-13 BMatP= 1.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03-0.190D-03-0.253D-02-0.665D-02 0.120D-01 0.260D+00 Coeff-Com: 0.738D+00 Coeff: -0.112D-03-0.190D-03-0.253D-02-0.665D-02 0.120D-01 0.260D+00 Coeff: 0.738D+00 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=2.06D-07 DE=-1.39D-12 OVMax= 1.10D-06 Cycle 13 Pass 1 IDiag 1: E= -117.796809566617 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.796809566617 IErMin= 7 ErrMin= 2.92D-08 ErrMax= 3.35D-08 EMaxC= 1.00D-01 BMatC= 3.18D-13 BMatP= 3.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-04-0.164D-03-0.222D-02-0.593D-02 0.981D-02 0.222D+00 Coeff-Com: 0.640D+00 0.137D+00 Coeff: -0.889D-04-0.164D-03-0.222D-02-0.593D-02 0.981D-02 0.222D+00 Coeff: 0.640D+00 0.137D+00 Gap= 0.130 Goal= None Shift= 0.000 Gap= 0.130 Goal= None Shift= 0.000 RMSDP=3.57D-09 MaxDP=3.52D-08 DE=-9.95D-13 OVMax= 2.30D-07 SCF Done: E(UB+HF-LYP) = -117.796809567 A.U. after 13 cycles Convg = 0.3569D-08 -V/T = 2.0087 S**2 = 0.0000 KE= 1.167768559394D+02 PE=-4.156613368686D+02 EE= 1.092595716983D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 11:58:44 2009, MaxMem= 157286400 cpu: 19.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:58:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:58:47 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 Tue Mar 17 11:58:53 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.80167210D-03 8.27660927D-02 1.66141628D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011067408 -0.018019251 -0.000010477 2 6 -0.003146827 0.006863433 0.011630757 3 6 0.007701542 0.000525060 -0.011610415 4 1 0.011110848 -0.001970370 -0.002173379 5 1 -0.006908213 0.008862931 0.002103814 6 1 0.002773586 -0.012176825 0.010432070 7 1 -0.002812270 0.014746468 -0.009649044 8 1 -0.011970345 -0.002846049 -0.010775845 9 1 0.014319086 0.004014603 0.010052519 ------------------------------------------------------------------- Cartesian Forces: Max 0.018019251 RMS 0.009168374 Leave Link 716 at Tue Mar 17 11:58:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018868666 RMS 0.007614864 Search for a local minimum. Step number 31 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 21 22 23 24 31 18 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03737764 RMS(Int)= 0.00048364 Iteration 2 RMS(Cart)= 0.00058849 RMS(Int)= 0.00009600 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77256 -0.00010 0.00000 -0.00028 -0.00028 2.77228 R2 2.77292 -0.00011 0.00000 -0.00030 -0.00030 2.77262 R3 2.08805 -0.00057 0.00000 -0.00150 -0.00150 2.08656 R4 2.08829 -0.00058 0.00000 -0.00153 -0.00153 2.08676 R5 2.05970 -0.00002 0.00000 -0.00004 -0.00004 2.05966 R6 2.06970 0.00010 0.00000 0.00025 0.00025 2.06995 R7 2.05976 -0.00001 0.00000 -0.00003 -0.00003 2.05972 R8 2.06968 0.00010 0.00000 0.00026 0.00026 2.06995 A1 1.60228 -0.01887 0.00000 -0.05000 -0.04994 1.55234 A2 2.05645 0.00637 0.00000 0.01688 0.01669 2.07314 A3 1.96683 0.00229 0.00000 0.00607 0.00613 1.97296 A4 1.97227 0.00229 0.00000 0.00607 0.00613 1.97840 A5 2.05132 0.00635 0.00000 0.01684 0.01665 2.06798 A6 1.82255 0.00102 0.00000 0.00270 0.00243 1.82498 A7 2.08243 0.00148 0.00000 0.00393 0.00393 2.08636 A8 2.12315 -0.00112 0.00000 -0.00297 -0.00298 2.12017 A9 2.06600 -0.00046 0.00000 -0.00121 -0.00121 2.06479 A10 2.08344 0.00148 0.00000 0.00393 0.00393 2.08736 A11 2.12216 -0.00112 0.00000 -0.00296 -0.00296 2.11920 A12 2.06591 -0.00046 0.00000 -0.00123 -0.00123 2.06468 D1 0.90320 0.01145 0.00000 0.03033 0.03047 0.93367 D2 -2.07252 0.01216 0.00000 0.03221 0.03235 -2.04017 D3 2.95053 0.00457 0.00000 0.01212 0.01200 2.96253 D4 -0.02518 0.00529 0.00000 0.01401 0.01388 -0.01130 D5 -1.20796 0.01322 0.00000 0.03503 0.03502 -1.17294 D6 2.09951 0.01393 0.00000 0.03691 0.03690 2.13641 D7 0.89690 0.01141 0.00000 0.03024 0.03038 0.92727 D8 -2.07837 0.01214 0.00000 0.03218 0.03232 -2.04605 D9 -1.22160 0.01331 0.00000 0.03526 0.03525 -1.18636 D10 2.08632 0.01404 0.00000 0.03721 0.03719 2.12351 D11 2.93632 0.00466 0.00000 0.01234 0.01221 2.94854 D12 -0.03894 0.00539 0.00000 0.01428 0.01416 -0.02479 Item Value Threshold Converged? Maximum Force 0.018869 0.000450 NO RMS Force 0.007615 0.000300 NO Maximum Displacement 0.106900 0.001800 NO RMS Displacement 0.037499 0.001200 NO Predicted change in Energy=-1.250318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:58:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139217 -0.221780 -0.001451 2 6 0 1.279156 0.135428 0.111654 3 6 0 -0.463825 1.206338 -0.089803 4 1 0 -0.473000 -0.801664 -0.879795 5 1 0 -0.511443 -0.793770 0.866692 6 1 0 1.595410 0.844285 0.876792 7 1 0 2.007937 -0.169081 -0.647287 8 1 0 0.037317 1.827380 -0.832214 9 1 0 -1.080073 1.699910 0.669444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467028 0.000000 3 C 1.467207 2.055581 0.000000 4 H 1.104158 2.220622 2.157832 0.000000 5 H 1.104264 2.154004 2.217562 1.746928 0.000000 6 H 2.217372 1.089923 2.303440 3.173810 2.668737 7 H 2.242799 1.095371 2.883084 2.570850 3.004936 8 H 2.218194 2.301250 1.089959 2.678536 3.171411 9 H 2.242365 2.885255 1.095369 3.004422 2.565285 6 7 8 9 6 H 0.000000 7 H 1.876142 0.000000 8 H 2.512933 2.811298 0.000000 9 H 2.816611 3.842228 1.876110 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000206 0.715880 -0.000750 2 6 0 -1.025093 -0.330554 0.076122 3 6 0 1.024824 -0.331562 -0.076374 4 1 0 0.002932 1.394533 -0.871719 5 1 0 -0.001943 1.388279 0.875191 6 1 0 -0.942817 -1.108775 0.834762 7 1 0 -1.787232 -0.442849 -0.702578 8 1 0 0.939683 -1.114512 -0.829868 9 1 0 1.789754 -0.439259 0.700230 --------------------------------------------------------------------- Rotational constants (GHZ): 25.7860301 13.4726285 10.3057126 Leave Link 202 at Tue Mar 17 11:58:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 72.1586399828 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:59:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:59:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:59:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.861845953998 Leave Link 401 at Tue Mar 17 11:59:06 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74307 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950570. IEnd= 112016 IEndB= 112016 NGot= 157286400 MDV= 149071361 LenX= 149071361 Symmetry 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= -117.800651317887 DIIS: error= 2.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.800651317887 IErMin= 1 ErrMin= 2.51D-03 ErrMax= 2.51D-03 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 1.69D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.151 Goal= None Shift= 0.000 Gap= 0.151 Goal= None Shift= 0.000 GapD= 0.151 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.04D-04 MaxDP=8.19D-03 OVMax= 2.53D-02 Cycle 2 Pass 0 IDiag 1: E= -117.801870047710 Delta-E= -0.001218729824 Rises=F Damp=F DIIS: error= 3.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.801870047710 IErMin= 2 ErrMin= 3.93D-04 ErrMax= 3.93D-04 EMaxC= 1.00D-01 BMatC= 3.56D-05 BMatP= 1.69D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 Coeff-Com: -0.810D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.807D-01 0.108D+01 Gap= 0.144 Goal= None Shift= 0.000 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=1.13D-03 DE=-1.22D-03 OVMax= 5.29D-03 Cycle 3 Pass 0 IDiag 1: E= -117.801897871530 Delta-E= -0.000027823819 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.801897871530 IErMin= 3 ErrMin= 1.83D-04 ErrMax= 1.83D-04 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 3.56D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: -0.473D-01 0.428D+00 0.619D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.473D-01 0.427D+00 0.620D+00 Gap= 0.144 Goal= None Shift= 0.000 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=5.19D-04 DE=-2.78D-05 OVMax= 6.42D-04 Cycle 4 Pass 0 IDiag 1: E= -117.801901217555 Delta-E= -0.000003346025 Rises=F Damp=F DIIS: error= 4.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.801901217555 IErMin= 4 ErrMin= 4.54D-05 ErrMax= 4.54D-05 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.407D-02 0.121D-01 0.221D+00 0.771D+00 Coeff: -0.407D-02 0.121D-01 0.221D+00 0.771D+00 Gap= 0.144 Goal= None Shift= 0.000 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.90D-04 DE=-3.35D-06 OVMax= 3.96D-04 Cycle 5 Pass 0 IDiag 1: E= -117.801901446249 Delta-E= -0.000000228694 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.801901446249 IErMin= 5 ErrMin= 3.44D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 4.32D-07 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03-0.165D-01 0.112D+00 0.509D+00 0.395D+00 Coeff: -0.195D-03-0.165D-01 0.112D+00 0.509D+00 0.395D+00 Gap= 0.144 Goal= None Shift= 0.000 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=9.69D-05 DE=-2.29D-07 OVMax= 4.00D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.801988442115 Delta-E= -0.000086995866 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.801988442115 IErMin= 1 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.144 Goal= None Shift= 0.000 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=9.69D-05 DE=-8.70D-05 OVMax= 6.25D-04 Cycle 7 Pass 1 IDiag 1: E= -117.801988071687 Delta-E= 0.000000370428 Rises=F Damp=F DIIS: error= 6.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.801988442115 IErMin= 1 ErrMin= 2.00D-05 ErrMax= 6.48D-05 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D+00 0.255D+00 Coeff: 0.745D+00 0.255D+00 Gap= 0.144 Goal= None Shift= 0.000 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=8.53D-06 MaxDP=1.15D-04 DE= 3.70D-07 OVMax= 5.12D-04 Cycle 8 Pass 1 IDiag 1: E= -117.801988500412 Delta-E= -0.000000428725 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.801988500412 IErMin= 3 ErrMin= 5.00D-06 ErrMax= 5.00D-06 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.803D-01 0.879D-01 0.832D+00 Coeff: 0.803D-01 0.879D-01 0.832D+00 Gap= 0.144 Goal= None Shift= 0.000 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=8.72D-07 MaxDP=1.16D-05 DE=-4.29D-07 OVMax= 4.00D-05 Cycle 9 Pass 1 IDiag 1: E= -117.801988503288 Delta-E= -0.000000002876 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.801988503288 IErMin= 4 ErrMin= 2.07D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 9.66D-10 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.669D-02 0.243D-01 0.367D+00 0.615D+00 Coeff: -0.669D-02 0.243D-01 0.367D+00 0.615D+00 Gap= 0.144 Goal= None Shift= 0.000 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=2.83D-06 DE=-2.88D-09 OVMax= 5.15D-06 Cycle 10 Pass 1 IDiag 1: E= -117.801988503548 Delta-E= -0.000000000260 Rises=F Damp=F DIIS: error= 3.63D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.801988503548 IErMin= 5 ErrMin= 3.63D-07 ErrMax= 3.63D-07 EMaxC= 1.00D-01 BMatC= 4.48D-11 BMatP= 9.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.784D-02 0.516D-02 0.108D+00 0.253D+00 0.642D+00 Coeff: -0.784D-02 0.516D-02 0.108D+00 0.253D+00 0.642D+00 Gap= 0.144 Goal= None Shift= 0.000 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=8.89D-07 DE=-2.60D-10 OVMax= 1.35D-06 Cycle 11 Pass 1 IDiag 1: E= -117.801988503562 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 5.30D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.801988503562 IErMin= 6 ErrMin= 5.30D-08 ErrMax= 5.30D-08 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 4.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.311D-04 0.696D-02 0.259D-01 0.165D+00 0.803D+00 Coeff: -0.146D-02 0.311D-04 0.696D-02 0.259D-01 0.165D+00 0.803D+00 Gap= 0.144 Goal= None Shift= 0.000 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=2.44D-07 DE=-1.34D-11 OVMax= 1.23D-06 Cycle 12 Pass 1 IDiag 1: E= -117.801988503563 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.62D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.801988503563 IErMin= 7 ErrMin= 3.62D-08 ErrMax= 3.62D-08 EMaxC= 1.00D-01 BMatC= 4.82D-13 BMatP= 1.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03-0.255D-03-0.278D-02-0.307D-02 0.338D-01 0.318D+00 Coeff-Com: 0.655D+00 Coeff: -0.193D-03-0.255D-03-0.278D-02-0.307D-02 0.338D-01 0.318D+00 Coeff: 0.655D+00 Gap= 0.144 Goal= None Shift= 0.000 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=1.81D-07 DE=-1.65D-12 OVMax= 1.08D-06 Cycle 13 Pass 1 IDiag 1: E= -117.801988503565 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -117.801988503565 IErMin= 7 ErrMin= 3.62D-08 ErrMax= 3.83D-08 EMaxC= 1.00D-01 BMatC= 3.97D-13 BMatP= 4.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03-0.193D-03-0.220D-02-0.277D-02 0.234D-01 0.233D+00 Coeff-Com: 0.515D+00 0.234D+00 Coeff: -0.128D-03-0.193D-03-0.220D-02-0.277D-02 0.234D-01 0.233D+00 Coeff: 0.515D+00 0.234D+00 Gap= 0.144 Goal= None Shift= 0.000 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=6.44D-09 MaxDP=7.06D-08 DE=-1.36D-12 OVMax= 4.07D-07 SCF Done: E(UB+HF-LYP) = -117.801988504 A.U. after 13 cycles Convg = 0.6444D-08 -V/T = 2.0088 S**2 = 0.0000 KE= 1.167766037998D+02 PE=-4.163201007331D+02 EE= 1.095828684469D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 11:59:25 2009, MaxMem= 157286400 cpu: 17.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 11:59:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 11:59:29 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 Tue Mar 17 11:59:35 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.85302565D-03 5.84367493D-02 1.67242709D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012512517 -0.020369272 -0.000036905 2 6 -0.004861636 0.009903294 0.011819430 3 6 0.011186738 0.000376626 -0.011738357 4 1 0.012307173 -0.002057203 -0.002430816 5 1 -0.007534883 0.009877482 0.002364069 6 1 0.003710206 -0.014112588 0.011474704 7 1 -0.003482768 0.015490202 -0.009500965 8 1 -0.014108854 -0.002870949 -0.011865630 9 1 0.015296540 0.003762406 0.009914471 ------------------------------------------------------------------- Cartesian Forces: Max 0.020369272 RMS 0.010181622 Leave Link 716 at Tue Mar 17 11:59:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021375196 RMS 0.008421556 Search for a local minimum. Step number 32 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 20 21 22 23 24 32 18 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03714954 RMS(Int)= 0.00046249 Iteration 2 RMS(Cart)= 0.00055711 RMS(Int)= 0.00010286 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77228 -0.00067 0.00000 -0.00157 -0.00157 2.77071 R2 2.77262 -0.00068 0.00000 -0.00159 -0.00159 2.77103 R3 2.08656 -0.00071 0.00000 -0.00165 -0.00165 2.08490 R4 2.08676 -0.00072 0.00000 -0.00168 -0.00168 2.08508 R5 2.05966 -0.00005 0.00000 -0.00011 -0.00011 2.05955 R6 2.06995 -0.00004 0.00000 -0.00010 -0.00010 2.06986 R7 2.05972 -0.00004 0.00000 -0.00009 -0.00009 2.05963 R8 2.06995 -0.00004 0.00000 -0.00009 -0.00009 2.06986 A1 1.55234 -0.02138 0.00000 -0.05000 -0.04993 1.50241 A2 2.07314 0.00723 0.00000 0.01692 0.01671 2.08985 A3 1.97296 0.00241 0.00000 0.00565 0.00573 1.97869 A4 1.97840 0.00242 0.00000 0.00566 0.00573 1.98413 A5 2.06798 0.00721 0.00000 0.01687 0.01667 2.08464 A6 1.82498 0.00107 0.00000 0.00250 0.00222 1.82720 A7 2.08636 0.00193 0.00000 0.00452 0.00452 2.09088 A8 2.12017 -0.00131 0.00000 -0.00307 -0.00307 2.11710 A9 2.06479 -0.00058 0.00000 -0.00135 -0.00135 2.06343 A10 2.08736 0.00193 0.00000 0.00452 0.00452 2.09188 A11 2.11920 -0.00130 0.00000 -0.00305 -0.00305 2.11615 A12 2.06468 -0.00059 0.00000 -0.00138 -0.00138 2.06330 D1 0.93367 0.01326 0.00000 0.03101 0.03116 0.96482 D2 -2.04017 0.01302 0.00000 0.03046 0.03061 -2.00956 D3 2.96253 0.00499 0.00000 0.01168 0.01155 2.97408 D4 -0.01130 0.00476 0.00000 0.01113 0.01100 -0.00030 D5 -1.17294 0.01503 0.00000 0.03515 0.03513 -1.13781 D6 2.13641 0.01479 0.00000 0.03460 0.03458 2.17099 D7 0.92727 0.01322 0.00000 0.03093 0.03108 0.95835 D8 -2.04605 0.01301 0.00000 0.03043 0.03058 -2.01547 D9 -1.18636 0.01512 0.00000 0.03537 0.03535 -1.15100 D10 2.12351 0.01491 0.00000 0.03487 0.03485 2.15836 D11 2.94854 0.00508 0.00000 0.01189 0.01176 2.96029 D12 -0.02479 0.00487 0.00000 0.01139 0.01126 -0.01353 Item Value Threshold Converged? Maximum Force 0.021375 0.000450 NO RMS Force 0.008422 0.000300 NO Maximum Displacement 0.107757 0.001800 NO RMS Displacement 0.037243 0.001200 NO Predicted change in Energy=-4.096584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 11:59:37 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 -0.150001 -0.239402 -0.001645 2 6 0 1.257840 0.153237 0.114785 3 6 0 -0.438283 1.195453 -0.092833 4 1 0 -0.486588 -0.815740 -0.880154 5 1 0 -0.517829 -0.812378 0.866594 6 1 0 1.562796 0.851090 0.894409 7 1 0 1.988869 -0.114488 -0.655699 8 1 0 0.058506 1.801627 -0.850234 9 1 0 -1.023051 1.707644 0.678810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466198 0.000000 3 C 1.466366 2.001538 0.000000 4 H 1.103283 2.229764 2.160348 0.000000 5 H 1.103375 2.156531 2.226704 1.747030 0.000000 6 H 2.219405 1.089867 2.257775 3.182352 2.664000 7 H 2.240124 1.095320 2.814930 2.582639 3.014625 8 H 2.220220 2.255405 1.089910 2.673692 3.180044 9 H 2.239693 2.817227 1.095320 3.014238 2.577018 6 7 8 9 6 H 0.000000 7 H 1.875290 0.000000 8 H 2.492025 2.726837 0.000000 9 H 2.732540 3.764671 1.875253 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000265 0.733926 -0.000772 2 6 0 -0.997953 -0.337171 0.077004 3 6 0 0.997634 -0.338287 -0.077221 4 1 0 0.009803 1.410960 -0.871845 5 1 0 -0.008614 1.404930 0.875078 6 1 0 -0.914430 -1.100225 0.850685 7 1 0 -1.740257 -0.481871 -0.715317 8 1 0 0.910945 -1.106160 -0.845829 9 1 0 1.742871 -0.478447 0.713161 --------------------------------------------------------------------- Rotational constants (GHZ): 24.9686284 14.0985701 10.5663071 Leave Link 202 at Tue Mar 17 11:59:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 72.5367962854 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 11:59:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 11:59:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 11:59:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.866687013005 Leave Link 401 at Tue Mar 17 11:59:44 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74307 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950570. IEnd= 112016 IEndB= 112016 NGot= 157286400 MDV= 149071361 LenX= 149071361 Symmetry 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= -117.806173797866 DIIS: error= 2.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.806173797866 IErMin= 1 ErrMin= 2.62D-03 ErrMax= 2.62D-03 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.167 Goal= None Shift= 0.000 Gap= 0.167 Goal= None Shift= 0.000 GapD= 0.167 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.07D-04 MaxDP=8.16D-03 OVMax= 2.43D-02 Cycle 2 Pass 0 IDiag 1: E= -117.807409004982 Delta-E= -0.001235207116 Rises=F Damp=F DIIS: error= 4.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.807409004982 IErMin= 2 ErrMin= 4.16D-04 ErrMax= 4.16D-04 EMaxC= 1.00D-01 BMatC= 4.08D-05 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.16D-03 Coeff-Com: -0.692D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.689D-01 0.107D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=1.11D-03 DE=-1.24D-03 OVMax= 5.06D-03 Cycle 3 Pass 0 IDiag 1: E= -117.807434473797 Delta-E= -0.000025468815 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.807434473797 IErMin= 3 ErrMin= 2.49D-04 ErrMax= 2.49D-04 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 4.08D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: -0.509D-01 0.480D+00 0.571D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.508D-01 0.479D+00 0.572D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=5.93D-04 DE=-2.55D-05 OVMax= 7.52D-04 Cycle 4 Pass 0 IDiag 1: E= -117.807440437712 Delta-E= -0.000005963915 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.807440437712 IErMin= 4 ErrMin= 4.34D-05 ErrMax= 4.34D-05 EMaxC= 1.00D-01 BMatC= 8.77D-07 BMatP= 2.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-02 0.141D-01 0.162D+00 0.828D+00 Coeff: -0.421D-02 0.141D-01 0.162D+00 0.828D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=9.34D-06 MaxDP=1.43D-04 DE=-5.96D-06 OVMax= 3.48D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -117.807522994423 Delta-E= -0.000082556711 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.807522994423 IErMin= 1 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=9.34D-06 MaxDP=1.43D-04 DE=-8.26D-05 OVMax= 5.55D-04 Cycle 6 Pass 1 IDiag 1: E= -117.807522705138 Delta-E= 0.000000289285 Rises=F Damp=F DIIS: error= 6.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.807522994423 IErMin= 1 ErrMin= 2.08D-05 ErrMax= 6.06D-05 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.714D+00 0.286D+00 Coeff: 0.714D+00 0.286D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=8.01D-06 MaxDP=1.15D-04 DE= 2.89D-07 OVMax= 4.63D-04 Cycle 7 Pass 1 IDiag 1: E= -117.807523057177 Delta-E= -0.000000352039 Rises=F Damp=F DIIS: error= 7.63D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.807523057177 IErMin= 3 ErrMin= 7.63D-06 ErrMax= 7.63D-06 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D+00 0.144D+00 0.673D+00 Coeff: 0.182D+00 0.144D+00 0.673D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.51D-05 DE=-3.52D-07 OVMax= 5.68D-05 Cycle 8 Pass 1 IDiag 1: E= -117.807523063794 Delta-E= -0.000000006617 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.807523063794 IErMin= 4 ErrMin= 2.78D-06 ErrMax= 2.78D-06 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.907D-02 0.366D-01 0.310D+00 0.644D+00 Coeff: 0.907D-02 0.366D-01 0.310D+00 0.644D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=6.07D-06 DE=-6.62D-09 OVMax= 6.74D-06 Cycle 9 Pass 1 IDiag 1: E= -117.807523064307 Delta-E= -0.000000000513 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.807523064307 IErMin= 5 ErrMin= 5.90D-07 ErrMax= 5.90D-07 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.947D-02 0.521D-02 0.841D-01 0.273D+00 0.647D+00 Coeff: -0.947D-02 0.521D-02 0.841D-01 0.273D+00 0.647D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=9.32D-08 MaxDP=1.02D-06 DE=-5.13D-10 OVMax= 2.18D-06 Cycle 10 Pass 1 IDiag 1: E= -117.807523064342 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 5.09D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.807523064342 IErMin= 6 ErrMin= 5.09D-08 ErrMax= 5.09D-08 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02-0.465D-03 0.250D-02 0.159D-01 0.115D+00 0.869D+00 Coeff: -0.194D-02-0.465D-03 0.250D-02 0.159D-01 0.115D+00 0.869D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=1.49D-07 DE=-3.47D-11 OVMax= 3.42D-07 Cycle 11 Pass 1 IDiag 1: E= -117.807523064342 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.807523064342 IErMin= 7 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 8.70D-14 BMatP= 1.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-04-0.300D-03-0.327D-02-0.110D-01-0.447D-02 0.176D+00 Coeff-Com: 0.843D+00 Coeff: 0.797D-04-0.300D-03-0.327D-02-0.110D-01-0.447D-02 0.176D+00 Coeff: 0.843D+00 Gap= 0.161 Goal= None Shift= 0.000 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=4.64D-09 MaxDP=6.84D-08 DE=-3.98D-13 OVMax= 1.97D-07 SCF Done: E(UB+HF-LYP) = -117.807523064 A.U. after 11 cycles Convg = 0.4644D-08 -V/T = 2.0088 S**2 = 0.0000 KE= 1.167807726158D+02 PE=-4.170778159293D+02 EE= 1.099527239638D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 12:00:01 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 Tue Mar 17 12:00:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 12:00:03 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 Tue Mar 17 12:00:08 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.89166484D-03 3.53084150D-02 1.69879269D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014114157 -0.022974644 -0.000072274 2 6 -0.006322549 0.013242277 0.011919585 3 6 0.014820138 0.000586464 -0.011768442 4 1 0.013394004 -0.002206096 -0.002770742 5 1 -0.008166985 0.010767220 0.002707036 6 1 0.004846033 -0.016067085 0.012438712 7 1 -0.004057720 0.015923004 -0.009160667 8 1 -0.016356554 -0.002729363 -0.012872525 9 1 0.015957790 0.003458222 0.009579316 ------------------------------------------------------------------- Cartesian Forces: Max 0.022974644 RMS 0.011245052 Leave Link 716 at Tue Mar 17 12:00:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023229113 RMS 0.009119198 Search for a local minimum. Step number 33 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 18 33 Eigenvalues --- -0.15938 -0.03130 0.00000 0.00001 0.00002 Eigenvalues --- 0.00114 0.00684 0.03650 0.04661 0.07384 Eigenvalues --- 0.08412 0.09708 0.11000 0.11464 0.28594 Eigenvalues --- 0.29621 0.31274 0.35548 0.35924 0.36126 Eigenvalues --- 0.361881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.62697868D-01. Skip linear search -- no minimum in search direction. Maximum step size ( 0.111) exceeded in Quadratic search. -- Step size scaled by 0.017 Iteration 1 RMS(Cart)= 0.03281282 RMS(Int)= 0.00051035 Iteration 2 RMS(Cart)= 0.00071891 RMS(Int)= 0.00015210 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00015210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77071 -0.00060 0.00000 0.01833 0.01833 2.78904 R2 2.77103 -0.00061 0.00000 0.01762 0.01762 2.78865 R3 2.08490 -0.00073 0.00000 -0.00422 -0.00422 2.08068 R4 2.08508 -0.00074 0.00000 -0.00207 -0.00207 2.08301 R5 2.05955 -0.00003 0.00000 0.00316 0.00316 2.06271 R6 2.06986 -0.00016 0.00000 -0.00192 -0.00192 2.06794 R7 2.05963 -0.00003 0.00000 0.00293 0.00293 2.06257 R8 2.06986 -0.00015 0.00000 0.00048 0.00048 2.07034 A1 1.50241 -0.02323 0.00000 -0.06856 -0.06829 1.43412 A2 2.08985 0.00787 0.00000 0.01958 0.01944 2.10929 A3 1.97869 0.00237 0.00000 0.01693 0.01700 1.99569 A4 1.98413 0.00238 0.00000 0.01665 0.01672 2.00085 A5 2.08464 0.00784 0.00000 0.01962 0.01949 2.10414 A6 1.82720 0.00117 0.00000 -0.00665 -0.00719 1.82001 A7 2.09088 0.00244 0.00000 0.02891 0.02877 2.11964 A8 2.11710 -0.00145 0.00000 -0.00857 -0.00872 2.10838 A9 2.06343 -0.00079 0.00000 -0.01593 -0.01608 2.04735 A10 2.09188 0.00244 0.00000 0.01787 0.01775 2.10963 A11 2.11615 -0.00144 0.00000 -0.01100 -0.01113 2.10502 A12 2.06330 -0.00080 0.00000 -0.00273 -0.00285 2.06045 D1 0.96482 0.01510 0.00000 0.01782 0.01792 0.98274 D2 -2.00956 0.01371 0.00000 -0.01178 -0.01169 -2.02125 D3 2.97408 0.00549 0.00000 -0.00003 -0.00022 2.97386 D4 -0.00030 0.00409 0.00000 -0.02963 -0.02983 -0.03013 D5 -1.13781 0.01675 0.00000 0.02483 0.02494 -1.11287 D6 2.17099 0.01535 0.00000 -0.00477 -0.00467 2.16632 D7 0.95835 0.01507 0.00000 0.01630 0.01641 0.97476 D8 -2.01547 0.01370 0.00000 -0.01253 -0.01243 -2.02790 D9 -1.15100 0.01685 0.00000 0.02382 0.02392 -1.12709 D10 2.15836 0.01547 0.00000 -0.00501 -0.00493 2.15343 D11 2.96029 0.00558 0.00000 -0.00083 -0.00102 2.95927 D12 -0.01353 0.00421 0.00000 -0.02966 -0.02986 -0.04339 Item Value Threshold Converged? Maximum Force 0.023229 0.000450 NO RMS Force 0.009119 0.000300 NO Maximum Displacement 0.067008 0.001800 NO RMS Displacement 0.033248 0.001200 NO Predicted change in Energy=-3.682570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 12:00:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166091 -0.263562 -0.002227 2 6 0 1.236758 0.180161 0.113506 3 6 0 -0.406904 1.189649 -0.090779 4 1 0 -0.505868 -0.839322 -0.877075 5 1 0 -0.532891 -0.840748 0.862259 6 1 0 1.550902 0.878117 0.891729 7 1 0 1.971655 -0.079029 -0.654774 8 1 0 0.092624 1.794933 -0.849325 9 1 0 -0.987924 1.706845 0.680718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475896 0.000000 3 C 1.475688 1.939697 0.000000 4 H 1.101048 2.248854 2.178251 0.000000 5 H 1.102280 2.175900 2.246478 1.739545 0.000000 6 H 2.247365 1.091539 2.212550 3.210695 2.701398 7 H 2.242727 1.094306 2.754119 2.601073 3.025616 8 H 2.240963 2.200813 1.091463 2.701530 3.204310 9 H 2.241502 2.757119 1.095575 3.023585 2.594271 6 7 8 9 6 H 0.000000 7 H 1.866770 0.000000 8 H 2.449162 2.660891 0.000000 9 H 2.678984 3.705670 1.875201 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003589 0.761760 -0.000917 2 6 0 -0.967720 -0.346609 0.078751 3 6 0 0.965561 -0.354582 -0.078684 4 1 0 0.016445 1.440060 -0.868126 5 1 0 -0.003485 1.435711 0.871299 6 1 0 -0.892918 -1.114981 0.850416 7 1 0 -1.711502 -0.497631 -0.709593 8 1 0 0.871224 -1.122600 -0.848449 9 1 0 1.711652 -0.503976 0.709550 --------------------------------------------------------------------- Rotational constants (GHZ): 23.8191857 14.8457924 10.7441328 Leave Link 202 at Tue Mar 17 12:00:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 72.7101139230 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 12:00:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 12:00:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 12:00:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.867562809330 Leave Link 401 at Tue Mar 17 12:00:20 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. Integral symmetry usage will be decided dynamically. 74307 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950570. IEnd= 112016 IEndB= 112016 NGot= 157286400 MDV= 149071361 LenX= 149071361 Symmetry 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= -117.808314930696 DIIS: error= 2.93D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.808314930696 IErMin= 1 ErrMin= 2.93D-03 ErrMax= 2.93D-03 EMaxC= 1.00D-01 BMatC= 2.09D-03 BMatP= 2.09D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.179 Goal= None Shift= 0.000 Gap= 0.179 Goal= None Shift= 0.000 GapD= 0.179 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.59D-04 MaxDP=7.97D-03 OVMax= 2.40D-02 Cycle 2 Pass 0 IDiag 1: E= -117.809801094612 Delta-E= -0.001486163915 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.809801094612 IErMin= 2 ErrMin= 4.22D-04 ErrMax= 4.22D-04 EMaxC= 1.00D-01 BMatC= 5.98D-05 BMatP= 2.09D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 Coeff-Com: -0.529D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.527D-01 0.105D+01 Gap= 0.176 Goal= None Shift= 0.000 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.50D-04 MaxDP=1.61D-03 DE=-1.49D-03 OVMax= 4.04D-03 Cycle 3 Pass 0 IDiag 1: E= -117.809825433665 Delta-E= -0.000024339053 Rises=F Damp=F DIIS: error= 3.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.809825433665 IErMin= 3 ErrMin= 3.35D-04 ErrMax= 3.35D-04 EMaxC= 1.00D-01 BMatC= 3.94D-05 BMatP= 5.98D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.35D-03 Coeff-Com: -0.466D-01 0.489D+00 0.557D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.464D-01 0.488D+00 0.559D+00 Gap= 0.176 Goal= None Shift= 0.000 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=9.98D-04 DE=-2.43D-05 OVMax= 1.11D-03 Cycle 4 Pass 0 IDiag 1: E= -117.809834885916 Delta-E= -0.000009452252 Rises=F Damp=F DIIS: error= 7.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.809834885916 IErMin= 4 ErrMin= 7.08D-05 ErrMax= 7.08D-05 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 3.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-02 0.385D-01 0.197D+00 0.771D+00 Coeff: -0.653D-02 0.385D-01 0.197D+00 0.771D+00 Gap= 0.176 Goal= None Shift= 0.000 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.64D-04 DE=-9.45D-06 OVMax= 5.34D-04 Cycle 5 Pass 0 IDiag 1: E= -117.809835257151 Delta-E= -0.000000371235 Rises=F Damp=F DIIS: error= 4.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.809835257151 IErMin= 5 ErrMin= 4.83D-05 ErrMax= 4.83D-05 EMaxC= 1.00D-01 BMatC= 7.61D-07 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-02-0.223D-02 0.102D+00 0.515D+00 0.387D+00 Coeff: -0.168D-02-0.223D-02 0.102D+00 0.515D+00 0.387D+00 Gap= 0.176 Goal= None Shift= 0.000 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=1.24D-04 DE=-3.71D-07 OVMax= 4.13D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.809900855641 Delta-E= -0.000065598489 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.809900855641 IErMin= 1 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.176 Goal= None Shift= 0.000 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=7.51D-06 MaxDP=1.24D-04 DE=-6.56D-05 OVMax= 3.84D-04 Cycle 7 Pass 1 IDiag 1: E= -117.809900718998 Delta-E= 0.000000136643 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.809900855641 IErMin= 1 ErrMin= 1.59D-05 ErrMax= 4.34D-05 EMaxC= 1.00D-01 BMatC= 6.01D-07 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D+00 0.303D+00 Coeff: 0.697D+00 0.303D+00 Gap= 0.176 Goal= None Shift= 0.000 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=5.58D-06 MaxDP=8.51D-05 DE= 1.37D-07 OVMax= 3.11D-04 Cycle 8 Pass 1 IDiag 1: E= -117.809900894108 Delta-E= -0.000000175110 Rises=F Damp=F DIIS: error= 5.10D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.809900894108 IErMin= 3 ErrMin= 5.10D-06 ErrMax= 5.10D-06 EMaxC= 1.00D-01 BMatC= 9.55D-09 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.997D-01 0.125D+00 0.776D+00 Coeff: 0.997D-01 0.125D+00 0.776D+00 Gap= 0.176 Goal= None Shift= 0.000 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=8.04D-07 MaxDP=1.26D-05 DE=-1.75D-07 OVMax= 3.63D-05 Cycle 9 Pass 1 IDiag 1: E= -117.809900896686 Delta-E= -0.000000002578 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.809900896686 IErMin= 4 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 9.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-02 0.381D-01 0.372D+00 0.593D+00 Coeff: -0.241D-02 0.381D-01 0.372D+00 0.593D+00 Gap= 0.176 Goal= None Shift= 0.000 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=3.54D-06 DE=-2.58D-09 OVMax= 5.17D-06 Cycle 10 Pass 1 IDiag 1: E= -117.809900896976 Delta-E= -0.000000000290 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.809900896976 IErMin= 5 ErrMin= 4.45D-07 ErrMax= 4.45D-07 EMaxC= 1.00D-01 BMatC= 5.54D-11 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-02 0.828D-02 0.112D+00 0.262D+00 0.627D+00 Coeff: -0.821D-02 0.828D-02 0.112D+00 0.262D+00 0.627D+00 Gap= 0.176 Goal= None Shift= 0.000 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=9.45D-07 DE=-2.90D-10 OVMax= 1.10D-06 Cycle 11 Pass 1 IDiag 1: E= -117.809900896991 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.809900896991 IErMin= 6 ErrMin= 3.80D-08 ErrMax= 3.80D-08 EMaxC= 1.00D-01 BMatC= 6.76D-13 BMatP= 5.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-02-0.374D-03 0.142D-02 0.219D-01 0.101D+00 0.878D+00 Coeff: -0.126D-02-0.374D-03 0.142D-02 0.219D-01 0.101D+00 0.878D+00 Gap= 0.176 Goal= None Shift= 0.000 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.78D-07 DE=-1.48D-11 OVMax= 6.83D-07 Cycle 12 Pass 1 IDiag 1: E= -117.809900896992 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.809900896992 IErMin= 7 ErrMin= 2.41D-08 ErrMax= 2.41D-08 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 6.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-04-0.465D-03-0.479D-02-0.563D-02-0.732D-02 0.239D+00 Coeff-Com: 0.779D+00 Coeff: 0.588D-04-0.465D-03-0.479D-02-0.563D-02-0.732D-02 0.239D+00 Coeff: 0.779D+00 Gap= 0.176 Goal= None Shift= 0.000 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=9.60D-09 MaxDP=1.37D-07 DE=-8.53D-13 OVMax= 5.62D-07 SCF Done: E(UB+HF-LYP) = -117.809900897 A.U. after 12 cycles Convg = 0.9603D-08 -V/T = 2.0091 S**2 = 0.0000 KE= 1.167478402215D+02 PE=-4.173978470743D+02 EE= 1.101299920328D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 12:00:37 2009, MaxMem= 157286400 cpu: 16.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 12:00:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 12:00:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 12:00:47 2009, MaxMem= 157286400 cpu: 4.6 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-2.50350620D-03 2.14468855D-02 1.73711702D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009164768 -0.015252323 0.000897644 2 6 -0.011420525 0.012688678 0.014665543 3 6 0.016708197 -0.004574275 -0.014156497 4 1 0.014843421 -0.001760432 -0.004640763 5 1 -0.008107564 0.012542060 0.004035553 6 1 0.004177447 -0.019751397 0.014177057 7 1 -0.004691752 0.016673519 -0.010978483 8 1 -0.019847576 -0.003896017 -0.014326505 9 1 0.017503120 0.003330187 0.010326450 ------------------------------------------------------------------- Cartesian Forces: Max 0.019847576 RMS 0.011981873 Leave Link 716 at Tue Mar 17 12:00:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018960922 RMS 0.009851210 Search for a local minimum. Step number 34 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 Trust test= 6.46D-01 RLast= 1.11D-01 DXMaxT set to 1.11D-01 Maximum step size ( 0.111) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00009. Iteration 1 RMS(Cart)= 0.03341949 RMS(Int)= 0.00057406 Iteration 2 RMS(Cart)= 0.00069770 RMS(Int)= 0.00030850 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00030850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78904 -0.00705 0.01833 0.00000 0.01833 2.80737 R2 2.78865 -0.00632 0.01762 0.00000 0.01762 2.80626 R3 2.08068 0.00003 -0.00422 0.00000 -0.00422 2.07646 R4 2.08301 -0.00070 -0.00207 0.00000 -0.00207 2.08094 R5 2.06271 -0.00132 0.00316 0.00000 0.00316 2.06587 R6 2.06794 0.00061 -0.00192 0.00000 -0.00192 2.06602 R7 2.06257 -0.00129 0.00293 0.00000 0.00293 2.06550 R8 2.07034 -0.00044 0.00048 0.00000 0.00048 2.07082 A1 1.43412 -0.01896 -0.06830 0.00000 -0.06771 1.36641 A2 2.10929 0.00782 0.01944 0.00000 0.01916 2.12844 A3 1.99569 -0.00117 0.01700 0.00000 0.01715 2.01284 A4 2.00085 -0.00106 0.01672 0.00000 0.01686 2.01771 A5 2.10414 0.00779 0.01950 0.00000 0.01924 2.12338 A6 1.82001 0.00328 -0.00719 0.00000 -0.00826 1.81175 A7 2.11964 0.00031 0.02877 0.00000 0.02848 2.14812 A8 2.10838 -0.00077 -0.00872 0.00000 -0.00901 2.09938 A9 2.04735 0.00072 -0.01608 0.00000 -0.01637 2.03098 A10 2.10963 0.00155 0.01775 0.00000 0.01751 2.12713 A11 2.10502 -0.00060 -0.01113 0.00000 -0.01137 2.09365 A12 2.06045 -0.00067 -0.00285 0.00000 -0.00310 2.05736 D1 0.98274 0.01830 0.01792 0.00000 0.01811 1.00085 D2 -2.02125 0.01603 -0.01169 0.00000 -0.01152 -2.03277 D3 2.97386 0.00673 -0.00022 0.00000 -0.00060 2.97326 D4 -0.03013 0.00446 -0.02983 0.00000 -0.03023 -0.06037 D5 -1.11287 0.01824 0.02494 0.00000 0.02516 -1.08771 D6 2.16632 0.01597 -0.00467 0.00000 -0.00447 2.16185 D7 0.97476 0.01847 0.01641 0.00000 0.01662 0.99138 D8 -2.02790 0.01606 -0.01244 0.00000 -0.01224 -2.04014 D9 -1.12709 0.01850 0.02392 0.00000 0.02412 -1.10297 D10 2.15343 0.01609 -0.00493 0.00000 -0.00474 2.14870 D11 2.95927 0.00688 -0.00102 0.00000 -0.00141 2.95787 D12 -0.04339 0.00447 -0.02986 0.00000 -0.03027 -0.07366 Item Value Threshold Converged? Maximum Force 0.018961 0.000450 NO RMS Force 0.009851 0.000300 NO Maximum Displacement 0.067591 0.001800 NO RMS Displacement 0.033842 0.001200 NO Predicted change in Energy=-1.708065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 12:00:50 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 -0.181743 -0.287057 -0.002816 2 6 0 1.214431 0.207369 0.112226 3 6 0 -0.374515 1.182893 -0.088505 4 1 0 -0.524899 -0.862580 -0.873681 5 1 0 -0.547850 -0.868837 0.857477 6 1 0 1.537860 0.906303 0.888110 7 1 0 1.953091 -0.043611 -0.653724 8 1 0 0.128044 1.787656 -0.847700 9 1 0 -0.952157 1.704909 0.682645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485595 0.000000 3 C 1.485011 1.875284 0.000000 4 H 1.098813 2.267614 2.196151 0.000000 5 H 1.101184 2.195280 2.265949 1.731322 0.000000 6 H 2.274839 1.093212 2.165054 3.238493 2.739023 7 H 2.245097 1.093293 2.691010 2.619069 3.036352 8 H 2.261467 2.144529 1.093015 2.729609 3.228223 9 H 2.243061 2.694830 1.095830 3.032606 2.611168 6 7 8 9 6 H 0.000000 7 H 1.857958 0.000000 8 H 2.403623 2.592675 0.000000 9 H 2.623008 3.644677 1.875004 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009080 0.788784 -0.001045 2 6 0 -0.937146 -0.353553 0.080896 3 6 0 0.931084 -0.372618 -0.080485 4 1 0 0.026384 1.468759 -0.864021 5 1 0 0.006150 1.466117 0.867181 6 1 0 -0.872141 -1.128211 0.849524 7 1 0 -1.683425 -0.508642 -0.702880 8 1 0 0.826620 -1.140880 -0.850903 9 1 0 1.678304 -0.532823 0.704906 --------------------------------------------------------------------- Rotational constants (GHZ): 22.7654596 15.6870911 10.9299039 Leave Link 202 at Tue Mar 17 12:00:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 72.9338809696 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 12:00:53 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= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 12:00:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 12:00:55 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.868105965876 Leave Link 401 at Tue Mar 17 12:00:56 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. Integral symmetry usage will be decided dynamically. 74307 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950570. IEnd= 112016 IEndB= 112016 NGot= 157286400 MDV= 149071361 LenX= 149071361 Symmetry 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= -117.809885782135 DIIS: error= 3.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.809885782135 IErMin= 1 ErrMin= 3.17D-03 ErrMax= 3.17D-03 EMaxC= 1.00D-01 BMatC= 2.34D-03 BMatP= 2.34D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.196 Goal= None Shift= 0.000 Gap= 0.196 Goal= None Shift= 0.000 GapD= 0.196 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.86D-04 MaxDP=7.92D-03 OVMax= 2.38D-02 Cycle 2 Pass 0 IDiag 1: E= -117.811498535961 Delta-E= -0.001612753826 Rises=F Damp=F DIIS: error= 4.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.811498535961 IErMin= 2 ErrMin= 4.41D-04 ErrMax= 4.41D-04 EMaxC= 1.00D-01 BMatC= 6.68D-05 BMatP= 2.34D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 Coeff-Com: -0.484D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.482D-01 0.105D+01 Gap= 0.193 Goal= None Shift= 0.000 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=1.62D-03 DE=-1.61D-03 OVMax= 3.83D-03 Cycle 3 Pass 0 IDiag 1: E= -117.811522539890 Delta-E= -0.000024003929 Rises=F Damp=F DIIS: error= 3.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.811522539890 IErMin= 3 ErrMin= 3.46D-04 ErrMax= 3.46D-04 EMaxC= 1.00D-01 BMatC= 4.73D-05 BMatP= 6.68D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.46D-03 Coeff-Com: -0.462D-01 0.496D+00 0.550D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.460D-01 0.495D+00 0.551D+00 Gap= 0.193 Goal= None Shift= 0.000 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=4.38D-05 MaxDP=1.09D-03 DE=-2.40D-05 OVMax= 1.22D-03 Cycle 4 Pass 0 IDiag 1: E= -117.811533801211 Delta-E= -0.000011261321 Rises=F Damp=F DIIS: error= 6.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.811533801211 IErMin= 4 ErrMin= 6.79D-05 ErrMax= 6.79D-05 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 4.73D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-02 0.640D-01 0.211D+00 0.733D+00 Coeff: -0.863D-02 0.640D-01 0.211D+00 0.733D+00 Gap= 0.193 Goal= None Shift= 0.000 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=2.32D-04 DE=-1.13D-05 OVMax= 7.10D-04 Cycle 5 Pass 0 IDiag 1: E= -117.811534169061 Delta-E= -0.000000367849 Rises=F Damp=F DIIS: error= 6.34D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.811534169061 IErMin= 5 ErrMin= 6.34D-05 ErrMax= 6.34D-05 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 2.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02 0.307D-02 0.105D+00 0.516D+00 0.377D+00 Coeff: -0.211D-02 0.307D-02 0.105D+00 0.516D+00 0.377D+00 Gap= 0.193 Goal= None Shift= 0.000 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.61D-06 MaxDP=1.44D-04 DE=-3.68D-07 OVMax= 4.50D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.811581592292 Delta-E= -0.000047423232 Rises=F Damp=F DIIS: error= 9.96D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.811581592292 IErMin= 1 ErrMin= 9.96D-06 ErrMax= 9.96D-06 EMaxC= 1.00D-01 BMatC= 7.51D-08 BMatP= 7.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.193 Goal= None Shift= 0.000 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.61D-06 MaxDP=1.44D-04 DE=-4.74D-05 OVMax= 2.17D-04 Cycle 7 Pass 1 IDiag 1: E= -117.811581557122 Delta-E= 0.000000035171 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.811581592292 IErMin= 1 ErrMin= 9.96D-06 ErrMax= 2.47D-05 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 7.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.643D+00 0.357D+00 Coeff: 0.643D+00 0.357D+00 Gap= 0.193 Goal= None Shift= 0.000 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=5.67D-05 DE= 3.52D-08 OVMax= 1.87D-04 Cycle 8 Pass 1 IDiag 1: E= -117.811581613912 Delta-E= -0.000000056791 Rises=F Damp=F DIIS: error= 5.81D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.811581613912 IErMin= 3 ErrMin= 5.81D-06 ErrMax= 5.81D-06 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 7.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.802D-01 0.195D+00 0.725D+00 Coeff: 0.802D-01 0.195D+00 0.725D+00 Gap= 0.193 Goal= None Shift= 0.000 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.39D-07 MaxDP=1.26D-05 DE=-5.68D-08 OVMax= 3.89D-05 Cycle 9 Pass 1 IDiag 1: E= -117.811581617021 Delta-E= -0.000000003109 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.811581617021 IErMin= 4 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 9.62D-10 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-02 0.745D-01 0.366D+00 0.563D+00 Coeff: -0.351D-02 0.745D-01 0.366D+00 0.563D+00 Gap= 0.193 Goal= None Shift= 0.000 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=3.44D-06 DE=-3.11D-09 OVMax= 4.99D-06 Cycle 10 Pass 1 IDiag 1: E= -117.811581617284 Delta-E= -0.000000000262 Rises=F Damp=F DIIS: error= 3.83D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.811581617284 IErMin= 5 ErrMin= 3.83D-07 ErrMax= 3.83D-07 EMaxC= 1.00D-01 BMatC= 3.82D-11 BMatP= 9.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.783D-02 0.167D-01 0.979D-01 0.232D+00 0.661D+00 Coeff: -0.783D-02 0.167D-01 0.979D-01 0.232D+00 0.661D+00 Gap= 0.193 Goal= None Shift= 0.000 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=4.69D-08 MaxDP=8.63D-07 DE=-2.62D-10 OVMax= 8.88D-07 Cycle 11 Pass 1 IDiag 1: E= -117.811581617294 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.29D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.811581617294 IErMin= 6 ErrMin= 3.29D-08 ErrMax= 3.29D-08 EMaxC= 1.00D-01 BMatC= 4.97D-13 BMatP= 3.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.510D-04 0.299D-02 0.252D-01 0.122D+00 0.852D+00 Coeff: -0.133D-02 0.510D-04 0.299D-02 0.252D-01 0.122D+00 0.852D+00 Gap= 0.193 Goal= None Shift= 0.000 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=7.96D-09 MaxDP=1.14D-07 DE=-1.01D-11 OVMax= 2.79D-07 SCF Done: E(UB+HF-LYP) = -117.811581617 A.U. after 11 cycles Convg = 0.7960D-08 -V/T = 2.0093 S**2 = 0.0000 KE= 1.167215877357D+02 PE=-4.178213966602D+02 EE= 1.103543463376D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 12:01:12 2009, MaxMem= 157286400 cpu: 14.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 12:01:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 12:01:15 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 12:01:21 2009, MaxMem= 157286400 cpu: 4.6 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-3.50898640D-03 6.28610535D-03 1.67112620D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004689814 -0.008246107 0.001830244 2 6 -0.015679905 0.012156396 0.017728673 3 6 0.018223372 -0.008998981 -0.016837642 4 1 0.016167382 -0.001327583 -0.006671388 5 1 -0.008001692 0.014219914 0.005520552 6 1 0.004182260 -0.023556211 0.016207234 7 1 -0.005325021 0.017216868 -0.012627965 8 1 -0.023730896 -0.004553213 -0.016028416 9 1 0.018854314 0.003088917 0.010878708 ------------------------------------------------------------------- Cartesian Forces: Max 0.023730896 RMS 0.013257704 Leave Link 716 at Tue Mar 17 12:01:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022292836 RMS 0.010887625 Search for a local minimum. Step number 35 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 Maximum step size ( 0.111) exceeded in linear search. -- Step size scaled by 0.696 Quartic linear search produced a step of 1.00025. Iteration 1 RMS(Cart)= 0.03398159 RMS(Int)= 0.00057546 Iteration 2 RMS(Cart)= 0.00067948 RMS(Int)= 0.00031510 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00031510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80737 -0.01223 0.01833 0.00000 0.01833 2.82570 R2 2.80626 -0.01082 0.01762 0.00000 0.01762 2.82389 R3 2.07646 0.00093 -0.00422 0.00000 -0.00422 2.07223 R4 2.08094 -0.00054 -0.00207 0.00000 -0.00207 2.07887 R5 2.06587 -0.00232 0.00316 0.00000 0.00316 2.06903 R6 2.06602 0.00130 -0.00192 0.00000 -0.00192 2.06411 R7 2.06550 -0.00230 0.00294 0.00000 0.00294 2.06843 R8 2.07082 -0.00081 0.00048 0.00000 0.00048 2.07130 A1 1.36641 -0.01315 -0.06773 0.00000 -0.06708 1.29932 A2 2.12844 0.00750 0.01916 0.00000 0.01887 2.14731 A3 2.01284 -0.00536 0.01716 0.00000 0.01733 2.03017 A4 2.01771 -0.00515 0.01687 0.00000 0.01703 2.03474 A5 2.12338 0.00742 0.01925 0.00000 0.01898 2.14236 A6 1.81175 0.00578 -0.00827 0.00000 -0.00935 1.80240 A7 2.14812 -0.00147 0.02849 0.00000 0.02822 2.17634 A8 2.09938 -0.00021 -0.00901 0.00000 -0.00928 2.09009 A9 2.03098 0.00197 -0.01638 0.00000 -0.01665 2.01433 A10 2.12713 0.00096 0.01751 0.00000 0.01727 2.14440 A11 2.09365 0.00016 -0.01137 0.00000 -0.01161 2.08204 A12 2.05736 -0.00077 -0.00310 0.00000 -0.00334 2.05402 D1 1.00085 0.02186 0.01812 0.00000 0.01830 1.01915 D2 -2.03277 0.01843 -0.01152 0.00000 -0.01135 -2.04412 D3 2.97326 0.00833 -0.00060 0.00000 -0.00100 2.97226 D4 -0.06037 0.00490 -0.03024 0.00000 -0.03065 -0.09101 D5 -1.08771 0.01942 0.02517 0.00000 0.02539 -1.06232 D6 2.16185 0.01599 -0.00447 0.00000 -0.00425 2.15760 D7 0.99138 0.02229 0.01662 0.00000 0.01682 1.00820 D8 -2.04014 0.01849 -0.01225 0.00000 -0.01206 -2.05220 D9 -1.10297 0.01987 0.02413 0.00000 0.02434 -1.07863 D10 2.14870 0.01607 -0.00474 0.00000 -0.00454 2.14416 D11 2.95787 0.00858 -0.00141 0.00000 -0.00181 2.95606 D12 -0.07366 0.00478 -0.03027 0.00000 -0.03068 -0.10434 Item Value Threshold Converged? Maximum Force 0.022293 0.000450 NO RMS Force 0.010888 0.000300 NO Maximum Displacement 0.069251 0.001800 NO RMS Displacement 0.034395 0.001200 NO Predicted change in Energy=-9.289833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 12:01:24 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 -0.196941 -0.309849 -0.003413 2 6 0 1.190934 0.234799 0.110934 3 6 0 -0.341201 1.175213 -0.086000 4 1 0 -0.543663 -0.885481 -0.869966 5 1 0 -0.562694 -0.896598 0.852241 6 1 0 1.523716 0.935599 0.883532 7 1 0 1.933268 -0.008324 -0.652547 8 1 0 0.164690 1.779820 -0.845345 9 1 0 -0.915849 1.701865 0.684596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495297 0.000000 3 C 1.494336 1.808479 0.000000 4 H 1.096577 2.286048 2.214057 0.000000 5 H 1.100088 2.214680 2.285116 1.722348 0.000000 6 H 2.301841 1.094885 2.115496 3.265753 2.776875 7 H 2.247239 1.092279 2.625822 2.636638 3.046842 8 H 2.281741 2.086800 1.094569 2.757934 3.251784 9 H 2.244365 2.630571 1.096084 3.041306 2.627705 6 7 8 9 6 H 0.000000 7 H 1.848854 0.000000 8 H 2.355562 2.522399 0.000000 9 H 2.564803 3.581922 1.874663 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020313 0.814839 -0.001158 2 6 0 -0.907839 -0.354469 0.083486 3 6 0 0.892517 -0.395803 -0.082674 4 1 0 0.045923 1.496768 -0.859528 5 1 0 0.026857 1.495924 0.862714 6 1 0 -0.856884 -1.136532 0.848047 7 1 0 -1.658437 -0.508212 -0.694998 8 1 0 0.772124 -1.163831 -0.853206 9 1 0 1.640469 -0.571515 0.699050 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7999345 16.6346762 11.1221824 Leave Link 202 at Tue Mar 17 12:01:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 73.2125261738 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 12:01:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 12:01:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 12:01:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.868089483109 Leave Link 401 at Tue Mar 17 12:01:32 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. Integral symmetry usage will be decided dynamically. 74307 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950570. IEnd= 112016 IEndB= 112016 NGot= 157286400 MDV= 149071361 LenX= 149071361 Symmetry 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= -117.810537268691 DIIS: error= 3.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.810537268691 IErMin= 1 ErrMin= 3.35D-03 ErrMax= 3.35D-03 EMaxC= 1.00D-01 BMatC= 2.78D-03 BMatP= 2.78D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.35D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.214 Goal= None Shift= 0.000 Gap= 0.214 Goal= None Shift= 0.000 GapD= 0.214 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.28D-04 MaxDP=8.10D-03 OVMax= 2.33D-02 Cycle 2 Pass 0 IDiag 1: E= -117.812362621535 Delta-E= -0.001825352844 Rises=F Damp=F DIIS: error= 4.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.812362621535 IErMin= 2 ErrMin= 4.30D-04 ErrMax= 4.30D-04 EMaxC= 1.00D-01 BMatC= 7.85D-05 BMatP= 2.78D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.30D-03 Coeff-Com: -0.437D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.435D-01 0.104D+01 Gap= 0.210 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=1.64D-03 DE=-1.83D-03 OVMax= 3.57D-03 Cycle 3 Pass 0 IDiag 1: E= -117.812385751661 Delta-E= -0.000023130126 Rises=F Damp=F DIIS: error= 4.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.812385751661 IErMin= 3 ErrMin= 4.05D-04 ErrMax= 4.05D-04 EMaxC= 1.00D-01 BMatC= 6.14D-05 BMatP= 7.85D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: -0.451D-01 0.507D+00 0.538D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.449D-01 0.505D+00 0.540D+00 Gap= 0.210 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.13D-05 MaxDP=1.17D-03 DE=-2.31D-05 OVMax= 1.41D-03 Cycle 4 Pass 0 IDiag 1: E= -117.812400276061 Delta-E= -0.000014524400 Rises=F Damp=F DIIS: error= 7.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.812400276061 IErMin= 4 ErrMin= 7.97D-05 ErrMax= 7.97D-05 EMaxC= 1.00D-01 BMatC= 3.91D-06 BMatP= 6.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.104D+00 0.237D+00 0.672D+00 Coeff: -0.117D-01 0.104D+00 0.237D+00 0.672D+00 Gap= 0.210 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=3.06D-04 DE=-1.45D-05 OVMax= 8.88D-04 Cycle 5 Pass 0 IDiag 1: E= -117.812400893050 Delta-E= -0.000000616989 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.812400893050 IErMin= 5 ErrMin= 7.04D-05 ErrMax= 7.04D-05 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 3.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-02 0.980D-02 0.105D+00 0.475D+00 0.413D+00 Coeff: -0.251D-02 0.980D-02 0.105D+00 0.475D+00 0.413D+00 Gap= 0.210 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.47D-06 MaxDP=1.60D-04 DE=-6.17D-07 OVMax= 4.60D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.812434617345 Delta-E= -0.000033724295 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.812434617345 IErMin= 1 ErrMin= 1.01D-05 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 5.21D-08 BMatP= 5.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=9.47D-06 MaxDP=1.60D-04 DE=-3.37D-05 OVMax= 1.33D-04 Cycle 7 Pass 1 IDiag 1: E= -117.812434612044 Delta-E= 0.000000005301 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.812434617345 IErMin= 1 ErrMin= 1.01D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 8.23D-08 BMatP= 5.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D+00 0.430D+00 Coeff: 0.570D+00 0.430D+00 Gap= 0.210 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=3.99D-05 DE= 5.30D-09 OVMax= 1.22D-04 Cycle 8 Pass 1 IDiag 1: E= -117.812434632319 Delta-E= -0.000000020276 Rises=F Damp=F DIIS: error= 5.90D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.812434632319 IErMin= 3 ErrMin= 5.90D-06 ErrMax= 5.90D-06 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 5.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-01 0.272D+00 0.674D+00 Coeff: 0.539D-01 0.272D+00 0.674D+00 Gap= 0.210 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=8.24D-07 MaxDP=1.21D-05 DE=-2.03D-08 OVMax= 3.74D-05 Cycle 9 Pass 1 IDiag 1: E= -117.812434635496 Delta-E= -0.000000003176 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.812434635496 IErMin= 4 ErrMin= 1.49D-06 ErrMax= 1.49D-06 EMaxC= 1.00D-01 BMatC= 7.25D-10 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-02 0.118D+00 0.347D+00 0.540D+00 Coeff: -0.452D-02 0.118D+00 0.347D+00 0.540D+00 Gap= 0.210 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=3.60D-06 DE=-3.18D-09 OVMax= 4.69D-06 Cycle 10 Pass 1 IDiag 1: E= -117.812434635692 Delta-E= -0.000000000197 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.812434635692 IErMin= 5 ErrMin= 3.34D-07 ErrMax= 3.34D-07 EMaxC= 1.00D-01 BMatC= 2.93D-11 BMatP= 7.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.762D-02 0.242D-01 0.808D-01 0.218D+00 0.684D+00 Coeff: -0.762D-02 0.242D-01 0.808D-01 0.218D+00 0.684D+00 Gap= 0.210 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.66D-08 MaxDP=7.90D-07 DE=-1.97D-10 OVMax= 8.20D-07 Cycle 11 Pass 1 IDiag 1: E= -117.812434635700 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.73D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.812434635700 IErMin= 6 ErrMin= 2.73D-08 ErrMax= 2.73D-08 EMaxC= 1.00D-01 BMatC= 2.55D-13 BMatP= 2.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02-0.506D-04 0.110D-02 0.207D-01 0.930D-01 0.886D+00 Coeff: -0.100D-02-0.506D-04 0.110D-02 0.207D-01 0.930D-01 0.886D+00 Gap= 0.210 Goal= None Shift= 0.000 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=6.35D-08 DE=-7.39D-12 OVMax= 1.51D-07 SCF Done: E(UB+HF-LYP) = -117.812434636 A.U. after 11 cycles Convg = 0.6252D-08 -V/T = 2.0095 S**2 = 0.0000 KE= 1.167041731878D+02 PE=-4.183584702686D+02 EE= 1.106293362713D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 12:01:49 2009, MaxMem= 157286400 cpu: 15.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 12:01:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 12:01:52 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 Tue Mar 17 12:01:57 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-5.10679362D-03-9.86229905D-03 1.49794197D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000696017 -0.001987056 0.002723445 2 6 -0.018584704 0.011240975 0.021167942 3 6 0.018764100 -0.012399795 -0.019855674 4 1 0.017358253 -0.000898159 -0.008853055 5 1 -0.007838026 0.015800260 0.007154523 6 1 0.004928516 -0.027420717 0.018538657 7 1 -0.005913652 0.017515796 -0.014068894 8 1 -0.027977129 -0.004611298 -0.018002455 9 1 0.019958658 0.002759994 0.011195511 ------------------------------------------------------------------- Cartesian Forces: Max 0.027977129 RMS 0.014774217 Leave Link 716 at Tue Mar 17 12:01:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026503009 RMS 0.012117763 Search for a local minimum. Step number 36 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 Eigenvalues --- -0.15531 0.00000 0.00000 0.00002 0.00113 Eigenvalues --- 0.00683 0.03477 0.04511 0.05464 0.06873 Eigenvalues --- 0.09671 0.09709 0.11401 0.19673 0.28503 Eigenvalues --- 0.29619 0.31216 0.35521 0.35910 0.36123 Eigenvalues --- 0.362521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.80101100D-01. Quartic linear search produced a step of 0.32265. Maximum step size ( 0.111) exceeded in Quadratic search. -- Step size scaled by 0.041 Iteration 1 RMS(Cart)= 0.03438040 RMS(Int)= 0.00053547 Iteration 2 RMS(Cart)= 0.00055291 RMS(Int)= 0.00024034 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00024034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82570 -0.01572 0.00592 -0.01239 -0.00648 2.81922 R2 2.82389 -0.01373 0.00569 -0.01088 -0.00519 2.81869 R3 2.07223 0.00198 -0.00136 0.00197 0.00061 2.07284 R4 2.07887 -0.00026 -0.00067 0.00008 -0.00059 2.07827 R5 2.06903 -0.00297 0.00102 -0.00261 -0.00159 2.06744 R6 2.06411 0.00192 -0.00062 0.00213 0.00151 2.06562 R7 2.06843 -0.00299 0.00095 -0.00225 -0.00130 2.06713 R8 2.07130 -0.00127 0.00016 -0.00026 -0.00011 2.07119 A1 1.29932 -0.00457 -0.02164 -0.02275 -0.04415 1.25517 A2 2.14731 0.00657 0.00609 0.01432 0.01990 2.16721 A3 2.03017 -0.01057 0.00559 -0.01103 -0.00510 2.02507 A4 2.03474 -0.01023 0.00550 -0.01059 -0.00476 2.02999 A5 2.14236 0.00642 0.00612 0.01401 0.01962 2.16198 A6 1.80240 0.00893 -0.00302 0.01014 0.00672 1.80912 A7 2.17634 -0.00287 0.00910 -0.00627 0.00269 2.17903 A8 2.09009 0.00023 -0.00299 -0.00084 -0.00398 2.08611 A9 2.01433 0.00294 -0.00537 0.00824 0.00272 2.01705 A10 2.14440 0.00069 0.00557 0.00184 0.00725 2.15166 A11 2.08204 0.00082 -0.00375 0.00093 -0.00297 2.07907 A12 2.05402 -0.00113 -0.00108 -0.00146 -0.00269 2.05132 D1 1.01915 0.02573 0.00590 0.04591 0.05215 1.07131 D2 -2.04412 0.02083 -0.00366 0.02731 0.02398 -2.02013 D3 2.97226 0.01058 -0.00032 0.01932 0.01874 2.99100 D4 -0.09101 0.00567 -0.00989 0.00072 -0.00943 -0.10044 D5 -1.06232 0.02001 0.00819 0.03916 0.04728 -1.01504 D6 2.15760 0.01510 -0.00137 0.02056 0.01910 2.17670 D7 1.00820 0.02650 0.00543 0.04696 0.05273 1.06093 D8 -2.05220 0.02093 -0.00389 0.02762 0.02407 -2.02813 D9 -1.07863 0.02069 0.00785 0.04006 0.04783 -1.03080 D10 2.14416 0.01512 -0.00146 0.02072 0.01917 2.16333 D11 2.95606 0.01098 -0.00058 0.01998 0.01915 2.97521 D12 -0.10434 0.00541 -0.00990 0.00064 -0.00951 -0.11385 Item Value Threshold Converged? Maximum Force 0.026503 0.000450 NO RMS Force 0.012118 0.000300 NO Maximum Displacement 0.097448 0.001800 NO RMS Displacement 0.034204 0.001200 NO Predicted change in Energy=-8.480223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 12:02:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202941 -0.320710 -0.003430 2 6 0 1.168837 0.253455 0.115872 3 6 0 -0.313327 1.164221 -0.090769 4 1 0 -0.560497 -0.886744 -0.872307 5 1 0 -0.554849 -0.912114 0.854419 6 1 0 1.496374 0.930113 0.910721 7 1 0 1.912427 0.036834 -0.655472 8 1 0 0.170519 1.757169 -0.872354 9 1 0 -0.864282 1.704822 0.687353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491869 0.000000 3 C 1.491588 1.751858 0.000000 4 H 1.096899 2.295027 2.208699 0.000000 5 H 1.099774 2.207962 2.294097 1.726922 0.000000 6 H 2.299544 1.094043 2.081539 3.272747 2.757623 7 H 2.242270 1.093079 2.558099 2.648653 3.044294 8 H 2.282999 2.057763 1.093879 2.743111 3.260825 9 H 2.239941 2.562544 1.096027 3.039908 2.640457 6 7 8 9 6 H 0.000000 7 H 1.850408 0.000000 8 H 2.370922 2.457811 0.000000 9 H 2.494547 3.506490 1.872496 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025033 0.826516 -0.001101 2 6 0 -0.882039 -0.355142 0.080000 3 6 0 0.861840 -0.405756 -0.079159 4 1 0 0.077451 1.505081 -0.861327 5 1 0 0.012289 1.504978 0.864365 6 1 0 -0.851354 -1.113914 0.867562 7 1 0 -1.613244 -0.528426 -0.713809 8 1 0 0.758852 -1.152029 -0.872280 9 1 0 1.587000 -0.609400 0.717048 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3534198 17.4591904 11.4182529 Leave Link 202 at Tue Mar 17 12:02:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 73.7335467682 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 12:02:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 557 NPtTot= 70372 NUsed= 74308 NTot= 74340 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 12:02:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 12:02:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.876893574849 Leave Link 401 at Tue Mar 17 12:02:08 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. Integral symmetry usage will be decided dynamically. 74307 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950570. IEnd= 112016 IEndB= 112016 NGot= 157286400 MDV= 149071361 LenX= 149071361 Symmetry 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= -117.818248161330 DIIS: error= 2.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.818248161330 IErMin= 1 ErrMin= 2.92D-03 ErrMax= 2.92D-03 EMaxC= 1.00D-01 BMatC= 2.39D-03 BMatP= 2.39D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.92D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.241 Goal= None Shift= 0.000 Gap= 0.241 Goal= None Shift= 0.000 GapD= 0.241 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.05D-04 MaxDP=7.23D-03 OVMax= 2.20D-02 Cycle 2 Pass 0 IDiag 1: E= -117.819736048525 Delta-E= -0.001487887195 Rises=F Damp=F DIIS: error= 5.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.819736048525 IErMin= 2 ErrMin= 5.01D-04 ErrMax= 5.01D-04 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 2.39D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.01D-03 Coeff-Com: 0.232D-02 0.998D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.231D-02 0.998D+00 Gap= 0.232 Goal= None Shift= 0.000 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=1.89D-03 DE=-1.49D-03 OVMax= 3.54D-03 Cycle 3 Pass 0 IDiag 1: E= -117.819750274028 Delta-E= -0.000014225503 Rises=F Damp=F DIIS: error= 5.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.819750274028 IErMin= 2 ErrMin= 5.01D-04 ErrMax= 5.48D-04 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.48D-03 Coeff-Com: -0.497D-01 0.524D+00 0.526D+00 Coeff-En: 0.000D+00 0.371D+00 0.629D+00 Coeff: -0.495D-01 0.523D+00 0.527D+00 Gap= 0.232 Goal= None Shift= 0.000 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=7.06D-05 MaxDP=1.19D-03 DE=-1.42D-05 OVMax= 1.58D-03 Cycle 4 Pass 0 IDiag 1: E= -117.819781988193 Delta-E= -0.000031714165 Rises=F Damp=F DIIS: error= 4.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.819781988193 IErMin= 4 ErrMin= 4.51D-05 ErrMax= 4.51D-05 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 1.20D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-02 0.743D-01 0.135D+00 0.800D+00 Coeff: -0.929D-02 0.743D-01 0.135D+00 0.800D+00 Gap= 0.232 Goal= None Shift= 0.000 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.74D-04 DE=-3.17D-05 OVMax= 3.99D-04 Cycle 5 Pass 0 IDiag 1: E= -117.819782245920 Delta-E= -0.000000257728 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.819782245920 IErMin= 5 ErrMin= 3.65D-05 ErrMax= 3.65D-05 EMaxC= 1.00D-01 BMatC= 4.58D-07 BMatP= 1.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.173D-01 0.554D-01 0.481D+00 0.449D+00 Coeff: -0.309D-02 0.173D-01 0.554D-01 0.481D+00 0.449D+00 Gap= 0.232 Goal= None Shift= 0.000 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=9.16D-05 DE=-2.58D-07 OVMax= 2.53D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.819792121545 Delta-E= -0.000009875625 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.819792121545 IErMin= 1 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 5.85D-08 BMatP= 5.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.232 Goal= None Shift= 0.000 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=9.16D-05 DE=-9.88D-06 OVMax= 1.69D-04 Cycle 7 Pass 1 IDiag 1: E= -117.819792101423 Delta-E= 0.000000020123 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.819792121545 IErMin= 1 ErrMin= 1.02D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 5.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.619D+00 0.381D+00 Coeff: 0.619D+00 0.381D+00 Gap= 0.232 Goal= None Shift= 0.000 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=4.44D-05 DE= 2.01D-08 OVMax= 1.27D-04 Cycle 8 Pass 1 IDiag 1: E= -117.819792138678 Delta-E= -0.000000037255 Rises=F Damp=F DIIS: error= 3.34D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.819792138678 IErMin= 3 ErrMin= 3.34D-06 ErrMax= 3.34D-06 EMaxC= 1.00D-01 BMatC= 3.82D-09 BMatP= 5.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01 0.143D+00 0.843D+00 Coeff: 0.143D-01 0.143D+00 0.843D+00 Gap= 0.232 Goal= None Shift= 0.000 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=7.03D-06 DE=-3.73D-08 OVMax= 1.84D-05 Cycle 9 Pass 1 IDiag 1: E= -117.819792139716 Delta-E= -0.000000001039 Rises=F Damp=F DIIS: error= 6.14D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.819792139716 IErMin= 4 ErrMin= 6.14D-07 ErrMax= 6.14D-07 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 3.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-02 0.484D-01 0.330D+00 0.632D+00 Coeff: -0.999D-02 0.484D-01 0.330D+00 0.632D+00 Gap= 0.232 Goal= None Shift= 0.000 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=8.31D-08 MaxDP=1.43D-06 DE=-1.04D-09 OVMax= 1.73D-06 Cycle 10 Pass 1 IDiag 1: E= -117.819792139745 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.819792139745 IErMin= 5 ErrMin= 2.08D-07 ErrMax= 2.08D-07 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-02 0.132D-01 0.975D-01 0.308D+00 0.587D+00 Coeff: -0.613D-02 0.132D-01 0.975D-01 0.308D+00 0.587D+00 Gap= 0.232 Goal= None Shift= 0.000 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=3.62D-07 DE=-2.88D-11 OVMax= 4.95D-07 Cycle 11 Pass 1 IDiag 1: E= -117.819792139749 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.819792139749 IErMin= 6 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 1.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-03 0.111D-03 0.135D-02 0.135D-01 0.825D-01 0.903D+00 Coeff: -0.470D-03 0.111D-03 0.135D-02 0.135D-01 0.825D-01 0.903D+00 Gap= 0.232 Goal= None Shift= 0.000 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=5.48D-09 MaxDP=5.89D-08 DE=-3.72D-12 OVMax= 1.27D-07 SCF Done: E(UB+HF-LYP) = -117.819792140 A.U. after 11 cycles Convg = 0.5482D-08 -V/T = 2.0093 S**2 = 0.0000 KE= 1.167299128721D+02 PE=-4.194238628434D+02 EE= 1.111406110634D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 12:02:24 2009, MaxMem= 157286400 cpu: 14.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 12:02:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 12:02:27 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 Tue Mar 17 12:02:32 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-5.42050556D-03-2.59424019D-02 1.56212917D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003714437 -0.006615855 0.002196138 2 6 -0.016727699 0.014316789 0.018953139 3 6 0.020723737 -0.009549473 -0.017882531 4 1 0.018472828 -0.001423347 -0.008473449 5 1 -0.009043821 0.016398932 0.007097347 6 1 0.007124494 -0.028988401 0.018895012 7 1 -0.005989694 0.017125230 -0.011869000 8 1 -0.030106652 -0.003829537 -0.018490064 9 1 0.019261244 0.002565662 0.009573407 ------------------------------------------------------------------- Cartesian Forces: Max 0.030106652 RMS 0.014923662 Leave Link 716 at Tue Mar 17 12:02:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027404504 RMS 0.011883837 Search for a local minimum. Step number 37 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 Trust test= 8.68D-01 RLast= 1.26D-01 DXMaxT set to 1.57D-01 Eigenvalues --- 0.00000 0.00000 0.00001 0.00115 0.00697 Eigenvalues --- 0.01786 0.03428 0.04949 0.06733 0.06909 Eigenvalues --- 0.09694 0.11378 0.12096 0.28241 0.29570 Eigenvalues --- 0.30773 0.34151 0.35746 0.36061 0.36097 Eigenvalues --- 0.809551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.12472127D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.157) exceeded in Quadratic search. -- Step size scaled by 0.164 Iteration 1 RMS(Cart)= 0.03623349 RMS(Int)= 0.00067963 Iteration 2 RMS(Cart)= 0.00073390 RMS(Int)= 0.00017576 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00017576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81922 -0.01131 0.00000 -0.00829 -0.00829 2.81093 R2 2.81869 -0.00993 0.00000 -0.00603 -0.00603 2.81266 R3 2.07284 0.00142 0.00000 0.00131 0.00131 2.07415 R4 2.07827 -0.00039 0.00000 -0.00076 -0.00076 2.07752 R5 2.06744 -0.00207 0.00000 -0.00276 -0.00276 2.06469 R6 2.06562 0.00091 0.00000 0.00161 0.00161 2.06723 R7 2.06713 -0.00218 0.00000 -0.00291 -0.00291 2.06422 R8 2.07119 -0.00162 0.00000 -0.00116 -0.00116 2.07003 A1 1.25517 -0.00198 0.00000 -0.03096 -0.03095 1.22421 A2 2.16721 0.00523 0.00000 0.01452 0.01407 2.18128 A3 2.02507 -0.01081 0.00000 -0.01463 -0.01437 2.01069 A4 2.02999 -0.01053 0.00000 -0.01433 -0.01408 2.01590 A5 2.16198 0.00506 0.00000 0.01451 0.01407 2.17605 A6 1.80912 0.00947 0.00000 0.01917 0.01908 1.82820 A7 2.17903 -0.00288 0.00000 0.00226 0.00220 2.18123 A8 2.08611 0.00120 0.00000 0.00434 0.00428 2.09039 A9 2.01705 0.00194 0.00000 -0.00574 -0.00581 2.01124 A10 2.15166 0.00018 0.00000 0.00303 0.00296 2.15462 A11 2.07907 0.00168 0.00000 0.00339 0.00332 2.08239 A12 2.05132 -0.00154 0.00000 -0.00546 -0.00553 2.04580 D1 1.07131 0.02670 0.00000 0.06333 0.06360 1.13491 D2 -2.02013 0.01983 0.00000 0.04183 0.04210 -1.97803 D3 2.99100 0.01221 0.00000 0.02581 0.02570 3.01670 D4 -0.10044 0.00533 0.00000 0.00431 0.00420 -0.09624 D5 -1.01504 0.02072 0.00000 0.05732 0.05716 -0.95788 D6 2.17670 0.01385 0.00000 0.03582 0.03566 2.21236 D7 1.06093 0.02740 0.00000 0.06366 0.06392 1.12485 D8 -2.02813 0.01993 0.00000 0.04139 0.04166 -1.98647 D9 -1.03080 0.02133 0.00000 0.05792 0.05776 -0.97303 D10 2.16333 0.01385 0.00000 0.03566 0.03550 2.19883 D11 2.97521 0.01261 0.00000 0.02597 0.02586 3.00107 D12 -0.11385 0.00513 0.00000 0.00371 0.00360 -0.11025 Item Value Threshold Converged? Maximum Force 0.027405 0.000450 NO RMS Force 0.011884 0.000300 NO Maximum Displacement 0.101315 0.001800 NO RMS Displacement 0.036063 0.001200 NO Predicted change in Energy=-9.984945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 12:02:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207949 -0.329235 -0.003303 2 6 0 1.149721 0.264877 0.124631 3 6 0 -0.293864 1.153583 -0.099177 4 1 0 -0.573218 -0.881356 -0.878773 5 1 0 -0.543463 -0.920681 0.860553 6 1 0 1.477422 0.907328 0.945368 7 1 0 1.895827 0.087802 -0.655534 8 1 0 0.158453 1.731879 -0.907997 9 1 0 -0.810668 1.712849 0.688264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487483 0.000000 3 C 1.488396 1.709920 0.000000 4 H 1.097592 2.299824 2.196994 0.000000 5 H 1.099374 2.194083 2.299120 1.740025 0.000000 6 H 2.295549 1.092585 2.071032 3.275975 2.726315 7 H 2.241696 1.093932 2.498033 2.661820 3.043960 8 H 2.280551 2.049641 1.092340 2.713889 3.264434 9 H 2.238670 2.501486 1.095413 3.040048 2.652653 6 7 8 9 6 H 0.000000 7 H 1.846503 0.000000 8 H 2.419612 2.405243 0.000000 9 H 2.439329 3.430989 1.867513 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033541 0.834223 0.001047 2 6 0 0.865235 -0.348747 -0.072355 3 6 0 -0.837292 -0.416526 0.071298 4 1 0 -0.123743 1.503166 0.866545 5 1 0 0.004147 1.505505 -0.868772 6 1 0 0.875976 -1.077594 -0.886239 7 1 0 1.564676 -0.550984 0.744082 8 1 0 -0.764171 -1.133956 0.891757 9 1 0 -1.523297 -0.659842 -0.747313 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0703621 18.0806159 11.6765457 Leave Link 202 at Tue Mar 17 12:02:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.1711290218 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 12:02:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 70372 NUsed= 74294 NTot= 74326 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 12:02:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 12:02:40 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.888436173821 Leave Link 401 at Tue Mar 17 12:02:42 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74293 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950556. IEnd= 112002 IEndB= 112002 NGot= 157286400 MDV= 149071375 LenX= 149071375 Symmetry 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= -112.443601433654 DIIS: error= 1.04D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -112.443601433654 IErMin= 1 ErrMin= 1.04D-01 ErrMax= 1.04D-01 EMaxC= 1.00D-01 BMatC= 4.05D+00 BMatP= 4.05D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.22D-02 MaxDP=6.66D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.686308752910 Delta-E= -5.242707319256 Rises=F Damp=F DIIS: error= 3.81D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.686308752910 IErMin= 2 ErrMin= 3.81D-02 ErrMax= 3.81D-02 EMaxC= 1.00D-01 BMatC= 4.83D-01 BMatP= 4.05D+00 IDIUse=3 WtCom= 6.19D-01 WtEn= 3.81D-01 Coeff-Com: 0.104D+00 0.896D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.641D-01 0.936D+00 Gap= 0.251 Goal= None Shift= 0.000 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=9.75D-03 MaxDP=1.38D-01 DE=-5.24D+00 OVMax= 1.83D-01 Cycle 3 Pass 0 IDiag 1: E= -117.626684468367 Delta-E= 0.059624284543 Rises=F Damp=F DIIS: error= 4.84D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.686308752910 IErMin= 2 ErrMin= 3.81D-02 ErrMax= 4.84D-02 EMaxC= 1.00D-01 BMatC= 7.34D-01 BMatP= 4.83D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.582D+00 0.418D+00 Coeff: 0.000D+00 0.582D+00 0.418D+00 Gap= 0.278 Goal= None Shift= 0.000 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=5.25D-03 MaxDP=6.36D-02 DE= 5.96D-02 OVMax= 9.68D-02 Cycle 4 Pass 0 IDiag 1: E= -117.828781683882 Delta-E= -0.202097215516 Rises=F Damp=F DIIS: error= 3.15D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.828781683882 IErMin= 4 ErrMin= 3.15D-03 ErrMax= 3.15D-03 EMaxC= 1.00D-01 BMatC= 2.93D-03 BMatP= 4.83D-01 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.15D-02 Coeff-Com: -0.689D-03 0.114D+00 0.490D-01 0.838D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.667D-03 0.110D+00 0.475D-01 0.843D+00 Gap= 0.254 Goal= None Shift= 0.000 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.78D-04 MaxDP=5.59D-03 DE=-2.02D-01 OVMax= 7.47D-03 Cycle 5 Pass 0 IDiag 1: E= -117.829548289220 Delta-E= -0.000766605337 Rises=F Damp=F DIIS: error= 6.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.829548289220 IErMin= 5 ErrMin= 6.24D-04 ErrMax= 6.24D-04 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 2.93D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.24D-03 Coeff-Com: -0.888D-04 0.170D-01-0.270D-03 0.262D+00 0.721D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.882D-04 0.169D-01-0.268D-03 0.261D+00 0.723D+00 Gap= 0.254 Goal= None Shift= 0.000 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=9.62D-05 MaxDP=2.10D-03 DE=-7.67D-04 OVMax= 2.43D-03 Cycle 6 Pass 0 IDiag 1: E= -117.829574989117 Delta-E= -0.000026699897 Rises=F Damp=F DIIS: error= 3.13D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.829574989117 IErMin= 6 ErrMin= 3.13D-04 ErrMax= 3.13D-04 EMaxC= 1.00D-01 BMatC= 3.59D-05 BMatP= 1.42D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: 0.630D-05 0.765D-03-0.386D-02 0.748D-01 0.380D+00 0.549D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.159D+00 0.841D+00 Coeff: 0.628D-05 0.763D-03-0.385D-02 0.746D-01 0.379D+00 0.550D+00 Gap= 0.254 Goal= None Shift= 0.000 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=7.85D-04 DE=-2.67D-05 OVMax= 9.80D-04 Cycle 7 Pass 0 IDiag 1: E= -117.829583891257 Delta-E= -0.000008902140 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.829583891257 IErMin= 7 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 3.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-05 0.384D-04-0.108D-02 0.156D-01 0.899D-01 0.156D+00 Coeff-Com: 0.739D+00 Coeff: 0.569D-05 0.384D-04-0.108D-02 0.156D-01 0.899D-01 0.156D+00 Coeff: 0.739D+00 Gap= 0.254 Goal= None Shift= 0.000 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=4.03D-05 DE=-8.90D-06 OVMax= 7.85D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -117.829571883069 Delta-E= 0.000012008188 Rises=F Damp=F DIIS: error= 6.32D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.829571883069 IErMin= 1 ErrMin= 6.32D-06 ErrMax= 6.32D-06 EMaxC= 1.00D-01 BMatC= 3.18D-08 BMatP= 3.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.254 Goal= None Shift= 0.000 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=4.03D-05 DE= 1.20D-05 OVMax= 6.69D-05 Cycle 9 Pass 1 IDiag 1: E= -117.829571886647 Delta-E= -0.000000003578 Rises=F Damp=F DIIS: error= 7.09D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.829571886647 IErMin= 1 ErrMin= 6.32D-06 ErrMax= 7.09D-06 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 3.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.444D+00 0.556D+00 Coeff: 0.444D+00 0.556D+00 Gap= 0.254 Goal= None Shift= 0.000 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=2.62D-05 DE=-3.58D-09 OVMax= 6.03D-05 Cycle 10 Pass 1 IDiag 1: E= -117.829571890920 Delta-E= -0.000000004273 Rises=F Damp=F DIIS: error= 4.52D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.829571890920 IErMin= 3 ErrMin= 4.52D-06 ErrMax= 4.52D-06 EMaxC= 1.00D-01 BMatC= 6.97D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-01 0.352D+00 0.622D+00 Coeff: 0.256D-01 0.352D+00 0.622D+00 Gap= 0.254 Goal= None Shift= 0.000 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=1.02D-05 DE=-4.27D-09 OVMax= 2.63D-05 Cycle 11 Pass 1 IDiag 1: E= -117.829571892742 Delta-E= -0.000000001822 Rises=F Damp=F DIIS: error= 8.19D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.829571892742 IErMin= 4 ErrMin= 8.19D-07 ErrMax= 8.19D-07 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 6.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.152D+00 0.325D+00 0.533D+00 Coeff: -0.103D-01 0.152D+00 0.325D+00 0.533D+00 Gap= 0.254 Goal= None Shift= 0.000 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.94D-06 DE=-1.82D-09 OVMax= 4.08D-06 Cycle 12 Pass 1 IDiag 1: E= -117.829571892838 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.829571892838 IErMin= 5 ErrMin= 2.00D-07 ErrMax= 2.00D-07 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 3.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-02 0.479D-01 0.113D+00 0.240D+00 0.605D+00 Coeff: -0.630D-02 0.479D-01 0.113D+00 0.240D+00 0.605D+00 Gap= 0.254 Goal= None Shift= 0.000 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=3.74D-07 DE=-9.63D-11 OVMax= 4.93D-07 Cycle 13 Pass 1 IDiag 1: E= -117.829571892842 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.54D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.829571892842 IErMin= 6 ErrMin= 1.54D-08 ErrMax= 1.54D-08 EMaxC= 1.00D-01 BMatC= 1.20D-13 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-03 0.359D-02 0.102D-01 0.276D-01 0.125D+00 0.834D+00 Coeff: -0.837D-03 0.359D-02 0.102D-01 0.276D-01 0.125D+00 0.834D+00 Gap= 0.254 Goal= None Shift= 0.000 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.12D-09 MaxDP=4.48D-08 DE=-3.41D-12 OVMax= 6.80D-08 SCF Done: E(UB+HF-LYP) = -117.829571893 A.U. after 13 cycles Convg = 0.3123D-08 -V/T = 2.0092 S**2 = 0.0000 KE= 1.167586606439D+02 PE=-4.203304523016D+02 EE= 1.115710907430D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 12:03:00 2009, MaxMem= 157286400 cpu: 16.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 12:03:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 12:03:03 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 Tue Mar 17 12:03:08 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 6.07472219D-03-3.95610709D-02-1.77803695D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006753415 -0.011164442 0.001462547 2 6 -0.013811582 0.018824964 0.013688384 3 6 0.023614557 -0.006168131 -0.013086044 4 1 0.019084280 -0.002508326 -0.007014938 5 1 -0.010616969 0.016137670 0.006184763 6 1 0.008019991 -0.029221348 0.018556287 7 1 -0.005998044 0.015138732 -0.009146418 8 1 -0.030597392 -0.003214449 -0.018107353 9 1 0.017058573 0.002175330 0.007462772 ------------------------------------------------------------------- Cartesian Forces: Max 0.030597392 RMS 0.014580726 Leave Link 716 at Tue Mar 17 12:03:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026228616 RMS 0.011029220 Search for a local minimum. Step number 38 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 Trust test= 9.79D-01 RLast= 1.57D-01 DXMaxT set to 2.21D-01 Maximum step size ( 0.221) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41430. Iteration 1 RMS(Cart)= 0.05076496 RMS(Int)= 0.00142672 Iteration 2 RMS(Cart)= 0.00147147 RMS(Int)= 0.00060368 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00060368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81093 -0.00688 -0.01172 0.00000 -0.01172 2.79921 R2 2.81266 -0.00624 -0.00853 0.00000 -0.00853 2.80413 R3 2.07415 0.00050 0.00185 0.00000 0.00185 2.07600 R4 2.07752 -0.00058 -0.00107 0.00000 -0.00107 2.07645 R5 2.06469 -0.00084 -0.00390 0.00000 -0.00390 2.06079 R6 2.06723 -0.00002 0.00228 0.00000 0.00228 2.06951 R7 2.06422 -0.00096 -0.00411 0.00000 -0.00411 2.06011 R8 2.07003 -0.00157 -0.00164 0.00000 -0.00164 2.06839 A1 1.22421 -0.00202 -0.04378 0.00000 -0.04368 1.18053 A2 2.18128 0.00370 0.01990 0.00000 0.01833 2.19961 A3 2.01069 -0.00876 -0.02033 0.00000 -0.01946 1.99123 A4 2.01590 -0.00853 -0.01992 0.00000 -0.01906 1.99684 A5 2.17605 0.00352 0.01989 0.00000 0.01831 2.19435 A6 1.82820 0.00857 0.02698 0.00000 0.02666 1.85485 A7 2.18123 -0.00359 0.00311 0.00000 0.00290 2.18413 A8 2.09039 0.00165 0.00605 0.00000 0.00584 2.09623 A9 2.01124 0.00214 -0.00821 0.00000 -0.00842 2.00282 A10 2.15462 -0.00066 0.00419 0.00000 0.00396 2.15858 A11 2.08239 0.00219 0.00470 0.00000 0.00447 2.08686 A12 2.04580 -0.00130 -0.00782 0.00000 -0.00805 2.03775 D1 1.13491 0.02557 0.08995 0.00000 0.09084 1.22575 D2 -1.97803 0.01680 0.05954 0.00000 0.06043 -1.91760 D3 3.01670 0.01325 0.03635 0.00000 0.03601 3.05272 D4 -0.09624 0.00449 0.00594 0.00000 0.00561 -0.09063 D5 -0.95788 0.02104 0.08085 0.00000 0.08030 -0.87758 D6 2.21236 0.01227 0.05044 0.00000 0.04989 2.26225 D7 1.12485 0.02623 0.09041 0.00000 0.09129 1.21614 D8 -1.98647 0.01691 0.05892 0.00000 0.05980 -1.92667 D9 -0.97303 0.02159 0.08170 0.00000 0.08115 -0.89188 D10 2.19883 0.01227 0.05021 0.00000 0.04967 2.24850 D11 3.00107 0.01369 0.03657 0.00000 0.03623 3.03730 D12 -0.11025 0.00436 0.00509 0.00000 0.00475 -0.10551 Item Value Threshold Converged? Maximum Force 0.026229 0.000450 NO RMS Force 0.011029 0.000300 NO Maximum Displacement 0.145212 0.001800 NO RMS Displacement 0.050361 0.001200 NO Predicted change in Energy=-1.273435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 12:03:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214736 -0.340802 -0.003101 2 6 0 1.122278 0.281172 0.137357 3 6 0 -0.265961 1.138231 -0.111473 4 1 0 -0.589652 -0.874076 -0.887360 5 1 0 -0.528402 -0.931513 0.868710 6 1 0 1.452001 0.874572 0.990819 7 1 0 1.870281 0.160025 -0.653302 8 1 0 0.140277 1.697006 -0.954797 9 1 0 -0.733826 1.722429 0.687179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481279 0.000000 3 C 1.483882 1.650356 0.000000 4 H 1.098571 2.305505 2.180862 0.000000 5 H 1.098809 2.174909 2.305097 1.758077 0.000000 6 H 2.289764 1.090522 2.058144 3.279280 2.683067 7 H 2.240733 1.095138 2.411223 2.678698 3.043297 8 H 2.276932 2.040028 1.090163 2.673539 3.268245 9 H 2.236708 2.413430 1.094545 3.040033 2.668063 6 7 8 9 6 H 0.000000 7 H 1.840834 0.000000 8 H 2.486452 2.333693 0.000000 9 H 2.364085 3.319544 1.860319 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234362 0.812607 0.000963 2 6 0 0.896351 -0.142453 -0.058491 3 6 0 -0.685074 -0.600053 0.057144 4 1 0 -0.524785 1.416780 0.871301 5 1 0 -0.308027 1.475350 -0.872379 6 1 0 1.124893 -0.792825 -0.903490 7 1 0 1.582873 -0.234447 0.789773 8 1 0 -0.511682 -1.256446 0.910103 9 1 0 -1.224768 -1.029016 -0.793004 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7063728 19.0220232 12.0479582 Leave Link 202 at Tue Mar 17 12:03:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 74.8232674651 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 12:03:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 12:03:18 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 12:03:20 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. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.903879818830 Leave Link 401 at Tue Mar 17 12:03:21 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950264. IEnd= 111710 IEndB= 111710 NGot= 157286400 MDV= 149071667 LenX= 149071667 Symmetry 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= -117.796286569785 DIIS: error= 2.50D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.796286569785 IErMin= 1 ErrMin= 2.50D-02 ErrMax= 2.50D-02 EMaxC= 1.00D-01 BMatC= 9.43D-02 BMatP= 9.43D-02 IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=5.76D-03 MaxDP=7.26D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.692567549904 Delta-E= 0.103719019882 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 3.81D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.796286569785 IErMin= 1 ErrMin= 2.50D-02 ErrMax= 3.81D-02 EMaxC= 1.00D+00 BMatC= 5.07D-01 BMatP= 9.43D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D+00 0.167D+00 Coeff: 0.833D+00 0.167D+00 Gap= 0.292 Goal= None Shift= 0.000 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=3.26D-03 MaxDP=4.01D-02 DE= 1.04D-01 OVMax= 9.96D-02 Cycle 3 Pass 0 IDiag 1: E= -117.836928101795 Delta-E= -0.144360551891 Rises=F Damp=F DIIS: error= 7.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.836928101795 IErMin= 3 ErrMin= 7.39D-03 ErrMax= 7.39D-03 EMaxC= 1.00D+00 BMatC= 1.79D-02 BMatP= 9.43D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-01 0.160D+00 0.887D+00 Coeff: -0.477D-01 0.160D+00 0.887D+00 Gap= 0.282 Goal= None Shift= 0.000 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=8.60D-04 MaxDP=1.28D-02 DE=-1.44D-01 OVMax= 1.73D-02 Cycle 4 Pass 0 IDiag 1: E= -117.841869776162 Delta-E= -0.004941674367 Rises=F Damp=F DIIS: error= 7.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.841869776162 IErMin= 4 ErrMin= 7.34D-04 ErrMax= 7.34D-04 EMaxC= 1.00D+00 BMatC= 2.89D-04 BMatP= 1.79D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-01 0.485D-01 0.287D+00 0.683D+00 Coeff: -0.180D-01 0.485D-01 0.287D+00 0.683D+00 Gap= 0.282 Goal= None Shift= 0.000 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=3.33D-03 DE=-4.94D-03 OVMax= 6.44D-03 Cycle 5 Pass 0 IDiag 1: E= -117.841906739642 Delta-E= -0.000036963480 Rises=F Damp=F DIIS: error= 5.97D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.841906739642 IErMin= 5 ErrMin= 5.97D-04 ErrMax= 5.97D-04 EMaxC= 1.00D+00 BMatC= 1.47D-04 BMatP= 2.89D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-02 0.934D-02 0.630D-01 0.421D+00 0.511D+00 Coeff: -0.431D-02 0.934D-02 0.630D-01 0.421D+00 0.511D+00 Gap= 0.282 Goal= None Shift= 0.000 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=7.84D-05 MaxDP=1.66D-03 DE=-3.70D-05 OVMax= 3.26D-03 Cycle 6 Pass 0 IDiag 1: E= -117.841944554462 Delta-E= -0.000037814820 Rises=F Damp=F DIIS: error= 9.80D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.841944554462 IErMin= 6 ErrMin= 9.80D-05 ErrMax= 9.80D-05 EMaxC= 1.00D+00 BMatC= 3.75D-06 BMatP= 1.47D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-03 0.333D-03 0.305D-02 0.119D+00 0.206D+00 0.672D+00 Coeff: -0.484D-03 0.333D-03 0.305D-02 0.119D+00 0.206D+00 0.672D+00 Gap= 0.282 Goal= None Shift= 0.000 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=2.62D-04 DE=-3.78D-05 OVMax= 4.90D-04 Cycle 7 Pass 0 IDiag 1: E= -117.841945406579 Delta-E= -0.000000852117 Rises=F Damp=F DIIS: error= 3.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.841945406579 IErMin= 7 ErrMin= 3.36D-05 ErrMax= 3.36D-05 EMaxC= 1.00D+00 BMatC= 4.79D-07 BMatP= 3.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-04-0.226D-03-0.134D-02 0.440D-01 0.852D-01 0.364D+00 Coeff-Com: 0.509D+00 Coeff: -0.899D-04-0.226D-03-0.134D-02 0.440D-01 0.852D-01 0.364D+00 Coeff: 0.509D+00 Gap= 0.282 Goal= None Shift= 0.000 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=9.06D-05 DE=-8.52D-07 OVMax= 1.17D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -117.841973990100 Delta-E= -0.000028583521 Rises=F Damp=F DIIS: error= 4.61D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.841973990100 IErMin= 1 ErrMin= 4.61D-06 ErrMax= 4.61D-06 EMaxC= 1.00D+00 BMatC= 1.59D-08 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.282 Goal= None Shift= 0.000 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=9.06D-05 DE=-2.86D-05 OVMax= 2.14D-05 Cycle 9 Pass 1 IDiag 1: E= -117.841973994452 Delta-E= -0.000000004352 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.841973994452 IErMin= 2 ErrMin= 2.19D-06 ErrMax= 2.19D-06 EMaxC= 1.00D+00 BMatC= 2.52D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D+00 0.814D+00 Coeff: 0.186D+00 0.814D+00 Gap= 0.282 Goal= None Shift= 0.000 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.21D-07 MaxDP=1.04D-05 DE=-4.35D-09 OVMax= 1.41D-05 Cycle 10 Pass 1 IDiag 1: E= -117.841973994581 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.841973994581 IErMin= 3 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D+00 BMatC= 2.03D-09 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.473D+00 0.539D+00 Coeff: -0.125D-01 0.473D+00 0.539D+00 Gap= 0.282 Goal= None Shift= 0.000 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=4.49D-06 DE=-1.30D-10 OVMax= 8.34D-06 Cycle 11 Pass 1 IDiag 1: E= -117.841973995087 Delta-E= -0.000000000506 Rises=F Damp=F DIIS: error= 3.12D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.841973995087 IErMin= 4 ErrMin= 3.12D-07 ErrMax= 3.12D-07 EMaxC= 1.00D+00 BMatC= 5.07D-11 BMatP= 2.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.219D+00 0.275D+00 0.518D+00 Coeff: -0.121D-01 0.219D+00 0.275D+00 0.518D+00 Gap= 0.282 Goal= None Shift= 0.000 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=1.04D-06 DE=-5.06D-10 OVMax= 2.18D-06 Cycle 12 Pass 1 IDiag 1: E= -117.841973995099 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.841973995099 IErMin= 5 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D+00 BMatC= 5.27D-12 BMatP= 5.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-02 0.658D-01 0.886D-01 0.285D+00 0.566D+00 Coeff: -0.494D-02 0.658D-01 0.886D-01 0.285D+00 0.566D+00 Gap= 0.282 Goal= None Shift= 0.000 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=2.71D-07 DE=-1.17D-11 OVMax= 5.36D-07 Cycle 13 Pass 1 IDiag 1: E= -117.841973995100 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.841973995100 IErMin= 6 ErrMin= 1.03D-08 ErrMax= 1.03D-08 EMaxC= 1.00D+00 BMatC= 4.53D-14 BMatP= 5.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-03 0.621D-03 0.167D-02 0.289D-01 0.116D+00 0.854D+00 Coeff: -0.298D-03 0.621D-03 0.167D-02 0.289D-01 0.116D+00 0.854D+00 Gap= 0.282 Goal= None Shift= 0.000 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.13D-09 MaxDP=2.29D-08 DE=-1.53D-12 OVMax= 5.00D-08 SCF Done: E(UB+HF-LYP) = -117.841973995 A.U. after 13 cycles Convg = 0.2126D-08 -V/T = 2.0088 S**2 = 0.0000 KE= 1.168103073564D+02 PE=-4.216851580888D+02 EE= 1.122096092722D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 12:03:38 2009, MaxMem= 157286400 cpu: 15.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 12:03:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 12:03:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Tue Mar 17 12:03:46 2009, MaxMem= 157286400 cpu: 4.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.97240770D-02-5.36312529D-02-2.05391289D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010945601 -0.017310927 0.000408050 2 6 -0.006267962 0.023437630 0.005637641 3 6 0.024429159 0.000679270 -0.005646555 4 1 0.019859270 -0.004029986 -0.005053104 5 1 -0.012715099 0.015698455 0.005001403 6 1 0.009009771 -0.029211884 0.017931319 7 1 -0.005401285 0.011366999 -0.005219911 8 1 -0.030914320 -0.002420050 -0.017474809 9 1 0.012946066 0.001790492 0.004415964 ------------------------------------------------------------------- Cartesian Forces: Max 0.030914320 RMS 0.014190969 Leave Link 716 at Tue Mar 17 12:03:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023603981 RMS 0.009981671 Search for a local minimum. Step number 39 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 Maximum step size ( 0.221) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00026. Iteration 1 RMS(Cart)= 0.04999536 RMS(Int)= 0.00144340 Iteration 2 RMS(Cart)= 0.00147112 RMS(Int)= 0.00071153 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00071153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79921 0.00169 -0.01173 0.00000 -0.01173 2.78748 R2 2.80413 0.00119 -0.00853 0.00000 -0.00853 2.79560 R3 2.07600 -0.00075 0.00185 0.00000 0.00185 2.07785 R4 2.07645 -0.00084 -0.00107 0.00000 -0.00107 2.07538 R5 2.06079 0.00086 -0.00390 0.00000 -0.00390 2.05689 R6 2.06951 -0.00118 0.00228 0.00000 0.00228 2.07179 R7 2.06011 0.00076 -0.00411 0.00000 -0.00411 2.05599 R8 2.06839 -0.00136 -0.00164 0.00000 -0.00164 2.06675 A1 1.18053 0.00481 -0.04369 0.00000 -0.04348 1.13705 A2 2.19961 -0.00005 0.01834 0.00000 0.01643 2.21604 A3 1.99123 -0.00797 -0.01947 0.00000 -0.01845 1.97278 A4 1.99684 -0.00780 -0.01907 0.00000 -0.01806 1.97878 A5 2.19435 -0.00024 0.01831 0.00000 0.01638 2.21074 A6 1.85485 0.00858 0.02666 0.00000 0.02625 1.88110 A7 2.18413 -0.00492 0.00290 0.00000 0.00266 2.18679 A8 2.09623 0.00244 0.00584 0.00000 0.00560 2.10184 A9 2.00282 0.00246 -0.00843 0.00000 -0.00867 1.99415 A10 2.15858 -0.00214 0.00396 0.00000 0.00369 2.16227 A11 2.08686 0.00307 0.00447 0.00000 0.00420 2.09106 A12 2.03775 -0.00094 -0.00805 0.00000 -0.00832 2.02943 D1 1.22575 0.02296 0.09086 0.00000 0.09187 1.31761 D2 -1.91760 0.01126 0.06045 0.00000 0.06145 -1.85615 D3 3.05272 0.01625 0.03602 0.00000 0.03566 3.08838 D4 -0.09063 0.00455 0.00561 0.00000 0.00525 -0.08538 D5 -0.87758 0.02019 0.08032 0.00000 0.07967 -0.79791 D6 2.26225 0.00849 0.04990 0.00000 0.04926 2.31151 D7 1.21614 0.02360 0.09131 0.00000 0.09231 1.30845 D8 -1.92667 0.01142 0.05982 0.00000 0.06082 -1.86585 D9 -0.89188 0.02067 0.08117 0.00000 0.08053 -0.81134 D10 2.24850 0.00849 0.04968 0.00000 0.04904 2.29754 D11 3.03730 0.01672 0.03624 0.00000 0.03588 3.07318 D12 -0.10551 0.00454 0.00475 0.00000 0.00439 -0.10112 Item Value Threshold Converged? Maximum Force 0.023604 0.000450 NO RMS Force 0.009982 0.000300 NO Maximum Displacement 0.146854 0.001800 NO RMS Displacement 0.049541 0.001200 NO Predicted change in Energy=-1.021843D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 12:03:49 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 -0.221190 -0.351814 -0.002874 2 6 0 1.094349 0.297574 0.150402 3 6 0 -0.237671 1.122480 -0.124166 4 1 0 -0.604203 -0.867282 -0.895403 5 1 0 -0.514664 -0.940828 0.876372 6 1 0 1.428192 0.841669 1.032020 7 1 0 1.842325 0.232061 -0.648479 8 1 0 0.121238 1.663395 -0.997269 9 1 0 -0.656114 1.729790 0.683429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475073 0.000000 3 C 1.479367 1.590640 0.000000 4 H 1.099551 2.309908 2.165249 0.000000 5 H 1.098243 2.156292 2.309771 1.775560 0.000000 6 H 2.283828 1.088458 2.047125 3.281174 2.641252 7 H 2.239600 1.096345 2.322527 2.693515 3.042406 8 H 2.273135 2.032132 1.087986 2.634571 3.270608 9 H 2.234557 2.323678 1.093677 3.039767 2.681312 6 7 8 9 6 H 0.000000 7 H 1.834995 0.000000 8 H 2.549780 2.265504 0.000000 9 H 2.292292 3.203025 1.852952 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855821 -0.016712 0.000863 2 6 0 -0.402513 -0.785306 -0.040371 3 6 0 -0.375015 0.803126 0.038759 4 1 0 1.508942 0.136351 0.872079 5 1 0 1.497688 -0.196109 -0.872041 6 1 0 -1.053073 -0.880617 -0.907797 7 1 0 -0.739442 -1.346454 0.839154 8 1 0 -1.011751 0.901330 0.915478 9 1 0 -0.672117 1.378851 -0.842377 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3876760 20.0423679 12.4230982 Leave Link 202 at Tue Mar 17 12:03:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.5177110936 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 12:03:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 12:03:53 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 12:03:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.916667372271 Leave Link 401 at Tue Mar 17 12:03:55 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950264. IEnd= 111710 IEndB= 111710 NGot= 157286400 MDV= 149071667 LenX= 149071667 Symmetry 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= -115.147652811827 DIIS: error= 8.26D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -115.147652811827 IErMin= 1 ErrMin= 8.26D-02 ErrMax= 8.26D-02 EMaxC= 1.00D-01 BMatC= 2.54D+00 BMatP= 2.54D+00 IDIUse=3 WtCom= 1.74D-01 WtEn= 8.26D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=3.14D-02 MaxDP=4.03D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.694901513755 Delta-E= -2.547248701928 Rises=F Damp=F DIIS: error= 3.91D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.694901513755 IErMin= 2 ErrMin= 3.91D-02 ErrMax= 3.91D-02 EMaxC= 1.00D-01 BMatC= 5.35D-01 BMatP= 2.54D+00 IDIUse=3 WtCom= 6.09D-01 WtEn= 3.91D-01 Coeff-Com: 0.144D+00 0.856D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.875D-01 0.913D+00 Gap= 0.300 Goal= None Shift= 0.000 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.00D-02 MaxDP=1.39D-01 DE=-2.55D+00 OVMax= 1.83D-01 Cycle 3 Pass 0 IDiag 1: E= -117.642259129432 Delta-E= 0.052642384323 Rises=F Damp=F DIIS: error= 5.23D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.694901513755 IErMin= 2 ErrMin= 3.91D-02 ErrMax= 5.23D-02 EMaxC= 1.00D-01 BMatC= 7.62D-01 BMatP= 5.35D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.567D+00 0.433D+00 Coeff: 0.000D+00 0.567D+00 0.433D+00 Gap= 0.300 Goal= None Shift= 0.000 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=5.38D-03 MaxDP=6.25D-02 DE= 5.26D-02 OVMax= 9.79D-02 Cycle 4 Pass 0 IDiag 1: E= -117.851143546202 Delta-E= -0.208884416770 Rises=F Damp=F DIIS: error= 2.62D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.851143546202 IErMin= 4 ErrMin= 2.62D-03 ErrMax= 2.62D-03 EMaxC= 1.00D-01 BMatC= 1.97D-03 BMatP= 5.35D-01 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.62D-02 Coeff-Com: -0.640D-03 0.892D-01 0.380D-01 0.873D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.623D-03 0.868D-01 0.370D-01 0.877D+00 Gap= 0.305 Goal= None Shift= 0.000 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.03D-04 MaxDP=5.03D-03 DE=-2.09D-01 OVMax= 6.03D-03 Cycle 5 Pass 0 IDiag 1: E= -117.851640528777 Delta-E= -0.000496982576 Rises=F Damp=F DIIS: error= 5.55D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.851640528777 IErMin= 5 ErrMin= 5.55D-04 ErrMax= 5.55D-04 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.97D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 Coeff-Com: -0.270D-04 0.133D-01-0.212D-02 0.292D+00 0.697D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.268D-04 0.133D-01-0.210D-02 0.290D+00 0.698D+00 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=9.16D-05 MaxDP=1.82D-03 DE=-4.97D-04 OVMax= 2.36D-03 Cycle 6 Pass 0 IDiag 1: E= -117.851664028482 Delta-E= -0.000023499704 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.851664028482 IErMin= 6 ErrMin= 2.52D-04 ErrMax= 2.52D-04 EMaxC= 1.00D-01 BMatC= 3.74D-05 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: 0.254D-04 0.883D-03-0.421D-02 0.948D-01 0.391D+00 0.518D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.200D+00 0.800D+00 Coeff: 0.254D-04 0.880D-03-0.420D-02 0.946D-01 0.390D+00 0.519D+00 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=7.25D-04 DE=-2.35D-05 OVMax= 1.08D-03 Cycle 7 Pass 0 IDiag 1: E= -117.851673379822 Delta-E= -0.000009351340 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.851673379822 IErMin= 7 ErrMin= 3.57D-05 ErrMax= 3.57D-05 EMaxC= 1.00D-01 BMatC= 5.18D-07 BMatP= 3.74D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04 0.231D-03-0.181D-02 0.351D-01 0.155D+00 0.227D+00 Coeff-Com: 0.584D+00 Coeff: 0.141D-04 0.231D-03-0.181D-02 0.351D-01 0.155D+00 0.227D+00 Coeff: 0.584D+00 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=1.19D-04 DE=-9.35D-06 OVMax= 2.13D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -117.851692709376 Delta-E= -0.000019329554 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.851692709376 IErMin= 1 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=1.19D-04 DE=-1.93D-05 OVMax= 1.47D-04 Cycle 9 Pass 1 IDiag 1: E= -117.851692691391 Delta-E= 0.000000017985 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.851692709376 IErMin= 1 ErrMin= 1.21D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D+00 0.431D+00 Coeff: 0.569D+00 0.431D+00 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=4.78D-05 DE= 1.80D-08 OVMax= 1.01D-04 Cycle 10 Pass 1 IDiag 1: E= -117.851692740604 Delta-E= -0.000000049213 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.851692740604 IErMin= 3 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-01 0.109D+00 0.847D+00 Coeff: 0.445D-01 0.109D+00 0.847D+00 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=7.22D-06 DE=-4.92D-08 OVMax= 1.47D-05 Cycle 11 Pass 1 IDiag 1: E= -117.851692741031 Delta-E= -0.000000000428 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.851692741031 IErMin= 4 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 7.79D-10 BMatP= 2.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.348D-01 0.478D+00 0.498D+00 Coeff: -0.108D-01 0.348D-01 0.478D+00 0.498D+00 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=3.55D-06 DE=-4.28D-10 OVMax= 4.31D-06 Cycle 12 Pass 1 IDiag 1: E= -117.851692741230 Delta-E= -0.000000000199 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.851692741230 IErMin= 5 ErrMin= 1.76D-07 ErrMax= 1.76D-07 EMaxC= 1.00D-01 BMatC= 6.91D-12 BMatP= 7.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-02 0.580D-02 0.110D+00 0.155D+00 0.735D+00 Coeff: -0.578D-02 0.580D-02 0.110D+00 0.155D+00 0.735D+00 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=2.18D-07 DE=-1.99D-10 OVMax= 3.24D-07 Cycle 13 Pass 1 IDiag 1: E= -117.851692741232 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.851692741232 IErMin= 6 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 3.08D-14 BMatP= 6.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03-0.309D-03-0.256D-02 0.128D-04 0.451D-01 0.958D+00 Coeff: -0.154D-03-0.309D-03-0.256D-02 0.128D-04 0.451D-01 0.958D+00 Gap= 0.304 Goal= None Shift= 0.000 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=2.77D-09 MaxDP=2.18D-08 DE=-1.53D-12 OVMax= 5.23D-08 SCF Done: E(UB+HF-LYP) = -117.851692741 A.U. after 13 cycles Convg = 0.2768D-08 -V/T = 2.0083 S**2 = 0.0000 KE= 1.168770758908D+02 PE=-4.231310100151D+02 EE= 1.128845302894D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 12:04:13 2009, MaxMem= 157286400 cpu: 16.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 12:04:15 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 Tue Mar 17 12:04:16 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 Tue Mar 17 12:04:22 2009, MaxMem= 157286400 cpu: 4.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.32320531D-02-2.15148950D-03-2.32731774D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014956858 -0.023105775 -0.000647383 2 6 0.006508655 0.024909797 -0.002751895 3 6 0.019866196 0.010603050 0.002065741 4 1 0.020533384 -0.005430659 -0.003185125 5 1 -0.014682272 0.015188107 0.003931596 6 1 0.009642870 -0.028740976 0.017219209 7 1 -0.003952615 0.006565057 -0.001390208 8 1 -0.030626890 -0.001734283 -0.016721054 9 1 0.007667529 0.001745683 0.001479120 ------------------------------------------------------------------- Cartesian Forces: Max 0.030626890 RMS 0.014172974 Leave Link 716 at Tue Mar 17 12:04:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022196648 RMS 0.010848743 Search for a local minimum. Step number 40 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 37 38 39 40 Maximum step size ( 0.221) exceeded in linear search. -- Step size scaled by 0.648 Quartic linear search produced a step of 1.00033. Iteration 1 RMS(Cart)= 0.04909449 RMS(Int)= 0.00140754 Iteration 2 RMS(Cart)= 0.00145563 RMS(Int)= 0.00071349 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00071349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78748 0.01344 -0.01173 0.00000 -0.01173 2.77575 R2 2.79560 0.01169 -0.00854 0.00000 -0.00854 2.78706 R3 2.07785 -0.00202 0.00185 0.00000 0.00185 2.07970 R4 2.07538 -0.00107 -0.00107 0.00000 -0.00107 2.07431 R5 2.05689 0.00254 -0.00390 0.00000 -0.00390 2.05299 R6 2.07179 -0.00208 0.00228 0.00000 0.00228 2.07407 R7 2.05599 0.00245 -0.00412 0.00000 -0.00412 2.05188 R8 2.06675 -0.00087 -0.00164 0.00000 -0.00164 2.06511 A1 1.13705 0.02185 -0.04350 0.00000 -0.04321 1.09384 A2 2.21604 -0.00543 0.01643 0.00000 0.01446 2.23050 A3 1.97278 -0.01060 -0.01846 0.00000 -0.01744 1.95533 A4 1.97878 -0.01057 -0.01807 0.00000 -0.01707 1.96171 A5 2.21074 -0.00554 0.01639 0.00000 0.01440 2.22514 A6 1.88110 0.01056 0.02626 0.00000 0.02582 1.90692 A7 2.18679 -0.00661 0.00266 0.00000 0.00243 2.18922 A8 2.10184 0.00345 0.00561 0.00000 0.00537 2.10721 A9 1.99415 0.00279 -0.00867 0.00000 -0.00890 1.98525 A10 2.16227 -0.00399 0.00369 0.00000 0.00343 2.16570 A11 2.09106 0.00414 0.00420 0.00000 0.00394 2.09500 A12 2.02943 -0.00055 -0.00832 0.00000 -0.00858 2.02084 D1 1.31761 0.01888 0.09190 0.00000 0.09286 1.41047 D2 -1.85615 0.00401 0.06147 0.00000 0.06244 -1.79371 D3 3.08838 0.02170 0.03567 0.00000 0.03536 3.12374 D4 -0.08538 0.00683 0.00525 0.00000 0.00494 -0.08044 D5 -0.79791 0.01736 0.07970 0.00000 0.07904 -0.71886 D6 2.31151 0.00249 0.04928 0.00000 0.04863 2.36014 D7 1.30845 0.01946 0.09234 0.00000 0.09330 1.40175 D8 -1.86585 0.00422 0.06084 0.00000 0.06180 -1.80405 D9 -0.81134 0.01774 0.08056 0.00000 0.07991 -0.73143 D10 2.29754 0.00250 0.04906 0.00000 0.04842 2.34596 D11 3.07318 0.02220 0.03589 0.00000 0.03557 3.10876 D12 -0.10112 0.00696 0.00439 0.00000 0.00408 -0.09704 Item Value Threshold Converged? Maximum Force 0.022197 0.000450 NO RMS Force 0.010849 0.000300 NO Maximum Displacement 0.147813 0.001800 NO RMS Displacement 0.048648 0.001200 NO Predicted change in Energy=-6.321502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 12:04:25 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 -0.227334 -0.362304 -0.002623 2 6 0 1.065916 0.314024 0.163668 3 6 0 -0.209046 1.106284 -0.137161 4 1 0 -0.616814 -0.861066 -0.903017 5 1 0 -0.502358 -0.948623 0.883655 6 1 0 1.405940 0.809171 1.068910 7 1 0 1.811987 0.303525 -0.641246 8 1 0 0.101865 1.631246 -1.035341 9 1 0 -0.577895 1.734788 0.677188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468866 0.000000 3 C 1.474850 1.530916 0.000000 4 H 1.100532 2.313057 2.150181 0.000000 5 H 1.097678 2.138257 2.313166 1.792474 0.000000 6 H 2.277744 1.086394 2.037416 3.281726 2.601107 7 H 2.238303 1.097551 2.232286 2.706266 3.041281 8 H 2.269167 2.025362 1.085807 2.597235 3.271598 9 H 2.232225 2.232574 1.092809 3.039247 2.692402 6 7 8 9 6 H 0.000000 7 H 1.828986 0.000000 8 H 2.608503 2.200607 0.000000 9 H 2.223918 3.081934 1.845412 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865665 -0.002669 0.000732 2 6 0 -0.391068 -0.762844 -0.017281 3 6 0 -0.391898 0.767722 0.015445 4 1 0 1.505466 0.222382 0.867436 5 1 0 1.498320 -0.232380 -0.866376 6 1 0 -1.001875 -0.949245 -0.896156 7 1 0 -0.764299 -1.251197 0.892020 8 1 0 -0.991053 0.937658 0.904891 9 1 0 -0.742755 1.259525 -0.895192 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1492907 20.1166332 12.7975006 Leave Link 202 at Tue Mar 17 12:04:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 76.2586649029 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 12:04:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 12:04:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 12:04:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.927868240441 Leave Link 401 at Tue Mar 17 12:04:32 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950264. IEnd= 111710 IEndB= 111710 NGot= 157286400 MDV= 149071667 LenX= 149071667 Symmetry 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= -117.853112793832 DIIS: error= 4.85D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.853112793832 IErMin= 1 ErrMin= 4.85D-03 ErrMax= 4.85D-03 EMaxC= 1.00D-01 BMatC= 8.76D-03 BMatP= 8.76D-03 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.85D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.338 Goal= None Shift= 0.000 Gap= 0.338 Goal= None Shift= 0.000 GapD= 0.338 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.16D-03 MaxDP=1.40D-02 OVMax= 3.07D-02 Cycle 2 Pass 0 IDiag 1: E= -117.857311854178 Delta-E= -0.004199060346 Rises=F Damp=F DIIS: error= 8.70D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.857311854178 IErMin= 2 ErrMin= 8.70D-04 ErrMax= 8.70D-04 EMaxC= 1.00D-01 BMatC= 3.22D-04 BMatP= 8.76D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.70D-03 Coeff-Com: -0.333D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.330D-02 0.100D+01 Gap= 0.319 Goal= None Shift= 0.000 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=2.99D-03 DE=-4.20D-03 OVMax= 4.68D-03 Cycle 3 Pass 0 IDiag 1: E= -117.857323917909 Delta-E= -0.000012063731 Rises=F Damp=F DIIS: error= 9.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.857323917909 IErMin= 2 ErrMin= 8.70D-04 ErrMax= 9.76D-04 EMaxC= 1.00D-01 BMatC= 3.47D-04 BMatP= 3.22D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.76D-03 Coeff-Com: -0.383D-01 0.531D+00 0.508D+00 Coeff-En: 0.000D+00 0.462D+00 0.538D+00 Coeff: -0.380D-01 0.530D+00 0.508D+00 Gap= 0.321 Goal= None Shift= 0.000 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=1.77D-03 DE=-1.21D-05 OVMax= 2.44D-03 Cycle 4 Pass 0 IDiag 1: E= -117.857412720777 Delta-E= -0.000088802868 Rises=F Damp=F DIIS: error= 8.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.857412720777 IErMin= 4 ErrMin= 8.99D-05 ErrMax= 8.99D-05 EMaxC= 1.00D-01 BMatC= 2.93D-06 BMatP= 3.22D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-02 0.789D-01 0.132D+00 0.796D+00 Coeff: -0.730D-02 0.789D-01 0.132D+00 0.796D+00 Gap= 0.321 Goal= None Shift= 0.000 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=1.55D-04 DE=-8.88D-05 OVMax= 2.93D-04 Cycle 5 Pass 0 IDiag 1: E= -117.857413555958 Delta-E= -0.000000835181 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.857413555958 IErMin= 5 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 5.67D-08 BMatP= 2.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03-0.441D-02 0.846D-02 0.159D+00 0.837D+00 Coeff: -0.224D-03-0.441D-02 0.846D-02 0.159D+00 0.837D+00 Gap= 0.321 Goal= None Shift= 0.000 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=2.89D-05 DE=-8.35D-07 OVMax= 5.87D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -117.857422758927 Delta-E= -0.000009202968 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.857422758927 IErMin= 1 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.321 Goal= None Shift= 0.000 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=2.89D-05 DE=-9.20D-06 OVMax= 6.19D-05 Cycle 7 Pass 1 IDiag 1: E= -117.857422764607 Delta-E= -0.000000005680 Rises=F Damp=F DIIS: error= 7.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.857422764607 IErMin= 2 ErrMin= 7.65D-06 ErrMax= 7.65D-06 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D+00 0.569D+00 Coeff: 0.431D+00 0.569D+00 Gap= 0.321 Goal= None Shift= 0.000 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.26D-05 DE=-5.68D-09 OVMax= 4.43D-05 Cycle 8 Pass 1 IDiag 1: E= -117.857422769343 Delta-E= -0.000000004736 Rises=F Damp=F DIIS: error= 3.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.857422769343 IErMin= 3 ErrMin= 3.21D-06 ErrMax= 3.21D-06 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-01 0.287D+00 0.734D+00 Coeff: -0.205D-01 0.287D+00 0.734D+00 Gap= 0.321 Goal= None Shift= 0.000 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=7.03D-06 DE=-4.74D-09 OVMax= 1.35D-05 Cycle 9 Pass 1 IDiag 1: E= -117.857422770302 Delta-E= -0.000000000959 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.857422770302 IErMin= 4 ErrMin= 3.21D-07 ErrMax= 3.21D-07 EMaxC= 1.00D-01 BMatC= 2.96D-11 BMatP= 3.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.104D+00 0.280D+00 0.627D+00 Coeff: -0.116D-01 0.104D+00 0.280D+00 0.627D+00 Gap= 0.321 Goal= None Shift= 0.000 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=4.55D-08 MaxDP=6.77D-07 DE=-9.59D-10 OVMax= 1.14D-06 Cycle 10 Pass 1 IDiag 1: E= -117.857422770309 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.857422770309 IErMin= 5 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 3.93D-12 BMatP= 2.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-02 0.287D-01 0.801D-01 0.303D+00 0.592D+00 Coeff: -0.442D-02 0.287D-01 0.801D-01 0.303D+00 0.592D+00 Gap= 0.321 Goal= None Shift= 0.000 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=2.93D-07 DE=-7.50D-12 OVMax= 3.40D-07 Cycle 11 Pass 1 IDiag 1: E= -117.857422770311 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.66D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.857422770311 IErMin= 6 ErrMin= 1.66D-08 ErrMax= 1.66D-08 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 3.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03-0.207D-02-0.458D-02 0.294D-01 0.172D+00 0.805D+00 Coeff: -0.103D-03-0.207D-02-0.458D-02 0.294D-01 0.172D+00 0.805D+00 Gap= 0.321 Goal= None Shift= 0.000 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=3.07D-09 MaxDP=4.33D-08 DE=-1.51D-12 OVMax= 6.19D-08 SCF Done: E(UB+HF-LYP) = -117.857422770 A.U. after 11 cycles Convg = 0.3072D-08 -V/T = 2.0077 S**2 = 0.0000 KE= 1.169617109840D+02 PE=-4.246756118570D+02 EE= 1.135978131997D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 12:04:48 2009, MaxMem= 157286400 cpu: 13.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 12:04:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 12:04:51 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 Tue Mar 17 12:04:56 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.95130145D-02-2.77494048D-03-2.59909535D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018800593 -0.028555450 -0.001701434 2 6 0.026097895 0.022054729 -0.010768938 3 6 0.008213639 0.024586115 0.009444336 4 1 0.021129385 -0.006745536 -0.001426848 5 1 -0.016497467 0.014625284 0.002970787 6 1 0.009801108 -0.027751798 0.016474078 7 1 -0.001466912 0.000801073 0.002194437 8 1 -0.029699546 -0.001233274 -0.015954428 9 1 0.001222491 0.002218857 -0.001231992 ------------------------------------------------------------------- Cartesian Forces: Max 0.029699546 RMS 0.015511716 Leave Link 716 at Tue Mar 17 12:04:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051736106 RMS 0.016326867 Search for a local minimum. Step number 41 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 Eigenvalues --- 0.00000 0.00001 0.00002 0.00117 0.00697 Eigenvalues --- 0.02660 0.03129 0.04898 0.06112 0.06365 Eigenvalues --- 0.09690 0.11359 0.13255 0.28455 0.29574 Eigenvalues --- 0.31026 0.35223 0.35774 0.36095 0.36370 Eigenvalues --- 1.066251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.23977114D-02. Quartic linear search produced a step of 0.53492. Maximum step size ( 0.221) exceeded in Quadratic search. -- Step size scaled by 0.284 Iteration 1 RMS(Cart)= 0.04419153 RMS(Int)= 0.00131099 Iteration 2 RMS(Cart)= 0.00137966 RMS(Int)= 0.00020863 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00020862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77575 0.02896 -0.00627 0.02100 0.01473 2.79048 R2 2.78706 0.02592 -0.00457 0.01980 0.01524 2.80230 R3 2.07970 -0.00325 0.00099 -0.00033 0.00066 2.08036 R4 2.07431 -0.00128 -0.00057 -0.00025 -0.00082 2.07349 R5 2.05299 0.00415 -0.00209 -0.00019 -0.00227 2.05071 R6 2.07407 -0.00261 0.00122 0.00395 0.00517 2.07924 R7 2.05188 0.00410 -0.00220 0.00051 -0.00169 2.05018 R8 2.06511 -0.00005 -0.00088 0.00449 0.00362 2.06872 A1 1.09384 0.05174 -0.02311 0.03119 0.00821 1.10205 A2 2.23050 -0.01181 0.00774 -0.02162 -0.01443 2.21607 A3 1.95533 -0.01795 -0.00933 0.00819 -0.00081 1.95452 A4 1.96171 -0.01808 -0.00913 0.00619 -0.00262 1.95909 A5 2.22514 -0.01177 0.00770 -0.01943 -0.01228 2.21286 A6 1.90692 0.01498 0.01381 0.00030 0.01399 1.92091 A7 2.18922 -0.00870 0.00130 -0.01624 -0.01503 2.17419 A8 2.10721 0.00470 0.00287 -0.00663 -0.00384 2.10337 A9 1.98525 0.00311 -0.00476 0.02438 0.01952 2.00478 A10 2.16570 -0.00622 0.00184 -0.00646 -0.00473 2.16097 A11 2.09500 0.00545 0.00211 -0.00359 -0.00160 2.09340 A12 2.02084 -0.00018 -0.00459 0.01184 0.00714 2.02798 D1 1.41047 0.01294 0.04967 0.02064 0.07059 1.48106 D2 -1.79371 -0.00529 0.03340 0.05290 0.08659 -1.70712 D3 3.12374 0.03044 0.01891 0.05988 0.07868 -3.08076 D4 -0.08044 0.01221 0.00264 0.09215 0.09468 0.01424 D5 -0.71886 0.01193 0.04228 0.04082 0.08293 -0.63594 D6 2.36014 -0.00630 0.02601 0.07309 0.09893 2.45907 D7 1.40175 0.01349 0.04991 0.01803 0.06821 1.46996 D8 -1.80405 -0.00499 0.03306 0.05346 0.08680 -1.71725 D9 -0.73143 0.01222 0.04275 0.03976 0.08233 -0.64910 D10 2.34596 -0.00626 0.02590 0.07518 0.10092 2.44687 D11 3.10876 0.03097 0.01903 0.05894 0.07785 -3.09658 D12 -0.09704 0.01249 0.00218 0.09436 0.09644 -0.00060 Item Value Threshold Converged? Maximum Force 0.051736 0.000450 NO RMS Force 0.016327 0.000300 NO Maximum Displacement 0.105581 0.001800 NO RMS Displacement 0.044435 0.001200 NO Predicted change in Energy=-1.009842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Mar 17 12:05:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228374 -0.365628 -0.001714 2 6 0 1.071675 0.310879 0.179227 3 6 0 -0.213789 1.109375 -0.153985 4 1 0 -0.589261 -0.874724 -0.908641 5 1 0 -0.524851 -0.931187 0.890581 6 1 0 1.410476 0.755074 1.109572 7 1 0 1.797358 0.356657 -0.646559 8 1 0 0.051051 1.618718 -1.074562 9 1 0 -0.522024 1.747880 0.680113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476660 0.000000 3 C 1.482914 1.549530 0.000000 4 H 1.100879 2.312535 2.155721 0.000000 5 H 1.097245 2.144213 2.313390 1.801260 0.000000 6 H 2.275249 1.085191 2.088144 3.275420 2.576223 7 H 2.245241 1.100288 2.203163 2.698321 3.068224 8 H 2.273039 2.079447 1.084911 2.579686 3.270392 9 H 2.240096 2.203572 1.094722 3.067036 2.687323 6 7 8 9 6 H 0.000000 7 H 1.841849 0.000000 8 H 2.713736 2.196719 0.000000 9 H 2.214645 3.012489 1.850400 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868410 -0.006160 0.000760 2 6 0 0.383735 0.776564 0.001454 3 6 0 0.400913 -0.772864 -0.003074 4 1 0 -1.498661 -0.247772 0.870441 5 1 0 -1.497981 0.226780 -0.867184 6 1 0 0.947210 1.037654 -0.888472 7 1 0 0.790374 1.179199 0.941221 8 1 0 0.965759 -1.009961 0.892339 9 1 0 0.795871 -1.171137 -0.943182 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7778728 19.9854206 12.7004409 Leave Link 202 at Tue Mar 17 12:05:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 141 primitive gaussians, 75 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.8998461928 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 17 12:05:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 70080 NUsed= 74002 NTot= 74034 NSgBfM= 75 75 75 75. Leave Link 302 at Tue Mar 17 12:05:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 17 12:05:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. of initial guess= 0.0000 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -117.934424517165 Leave Link 401 at Tue Mar 17 12:05:08 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. Integral symmetry usage will be decided dynamically. 74001 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 9950264. IEnd= 111710 IEndB= 111710 NGot= 157286400 MDV= 149071667 LenX= 149071667 Symmetry 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= -116.116134329665 DIIS: error= 1.21D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -116.116134329665 IErMin= 1 ErrMin= 1.21D-01 ErrMax= 1.21D-01 EMaxC= 1.00D-01 BMatC= 3.14D+00 BMatP= 3.14D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=2.34D-02 MaxDP=2.58D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -117.705218820342 Delta-E= -1.589084490677 Rises=F Damp=F DIIS: error= 4.05D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -117.705218820342 IErMin= 2 ErrMin= 4.05D-02 ErrMax= 4.05D-02 EMaxC= 1.00D-01 BMatC= 5.52D-01 BMatP= 3.14D+00 IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01 Coeff-Com: 0.123D+00 0.877D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.733D-01 0.927D+00 Gap= 0.330 Goal= None Shift= 0.000 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.01D-02 MaxDP=1.38D-01 DE=-1.59D+00 OVMax= 1.88D-01 Cycle 3 Pass 0 IDiag 1: E= -117.647408008654 Delta-E= 0.057810811688 Rises=F Damp=F DIIS: error= 5.08D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -117.705218820342 IErMin= 2 ErrMin= 4.05D-02 ErrMax= 5.08D-02 EMaxC= 1.00D-01 BMatC= 7.99D-01 BMatP= 5.52D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.571D+00 0.429D+00 Coeff: 0.000D+00 0.571D+00 0.429D+00 Gap= 0.315 Goal= None Shift= 0.000 Gap= 0.315 Goal= None Shift= 0.000 RMSDP=5.51D-03 MaxDP=6.28D-02 DE= 5.78D-02 OVMax= 9.98D-02 Cycle 4 Pass 0 IDiag 1: E= -117.865576876955 Delta-E= -0.218168868301 Rises=F Damp=F DIIS: error= 2.78D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.865576876955 IErMin= 4 ErrMin= 2.78D-03 ErrMax= 2.78D-03 EMaxC= 1.00D-01 BMatC= 2.52D-03 BMatP= 5.52D-01 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-02 Coeff-Com: -0.150D-02 0.102D+00 0.448D-01 0.855D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.146D-02 0.987D-01 0.436D-01 0.859D+00 Gap= 0.325 Goal= None Shift= 0.000 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=3.41D-04 MaxDP=5.62D-03 DE=-2.18D-01 OVMax= 6.58D-03 Cycle 5 Pass 0 IDiag 1: E= -117.866197083807 Delta-E= -0.000620206852 Rises=F Damp=F DIIS: error= 8.33D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.866197083807 IErMin= 5 ErrMin= 8.33D-04 ErrMax= 8.33D-04 EMaxC= 1.00D-01 BMatC= 2.20D-04 BMatP= 2.52D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.33D-03 Coeff-Com: 0.198D-04 0.191D-01 0.355D-03 0.326D+00 0.655D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.196D-04 0.189D-01 0.352D-03 0.323D+00 0.658D+00 Gap= 0.324 Goal= None Shift= 0.000 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=2.56D-03 DE=-6.20D-04 OVMax= 3.47D-03 Cycle 6 Pass 0 IDiag 1: E= -117.866242054712 Delta-E= -0.000044970905 Rises=F Damp=F DIIS: error= 3.24D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -117.866242054712 IErMin= 6 ErrMin= 3.24D-04 ErrMax= 3.24D-04 EMaxC= 1.00D-01 BMatC= 3.93D-05 BMatP= 2.20D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: 0.208D-04 0.699D-03-0.399D-02 0.823D-01 0.337D+00 0.584D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.109D+00 0.891D+00 Coeff: 0.207D-04 0.696D-03-0.398D-02 0.820D-01 0.337D+00 0.585D+00 Gap= 0.325 Goal= None Shift= 0.000 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=7.99D-04 DE=-4.50D-05 OVMax= 1.11D-03 Cycle 7 Pass 0 IDiag 1: E= -117.866251845344 Delta-E= -0.000009790632 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -117.866251845344 IErMin= 7 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 7.33D-08 BMatP= 3.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-05 0.189D-04-0.472D-03 0.495D-02 0.286D-01 0.678D-01 Coeff-Com: 0.899D+00 Coeff: 0.108D-05 0.189D-04-0.472D-03 0.495D-02 0.286D-01 0.678D-01 Coeff: 0.899D+00 Gap= 0.325 Goal= None Shift= 0.000 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=5.01D-05 DE=-9.79D-06 OVMax= 7.76D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -117.866256935838 Delta-E= -0.000005090494 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -117.866256935838 IErMin= 1 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 4.98D-08 BMatP= 4.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.325 Goal= None Shift= 0.000 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=5.01D-05 DE=-5.09D-06 OVMax= 9.93D-05 Cycle 9 Pass 1 IDiag 1: E= -117.866256932613 Delta-E= 0.000000003225 Rises=F Damp=F DIIS: error= 1.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -117.866256935838 IErMin= 1 ErrMin= 1.00D-05 ErrMax= 1.42D-05 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 4.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D+00 0.453D+00 Coeff: 0.547D+00 0.453D+00 Gap= 0.325 Goal= None Shift= 0.000 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=3.41D-05 DE= 3.22D-09 OVMax= 6.64D-05 Cycle 10 Pass 1 IDiag 1: E= -117.866256950175 Delta-E= -0.000000017561 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -117.866256950175 IErMin= 3 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 4.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-01 0.109D+00 0.915D+00 Coeff: -0.245D-01 0.109D+00 0.915D+00 Gap= 0.325 Goal= None Shift= 0.000 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=4.22D-06 DE=-1.76D-08 OVMax= 8.14D-06 Cycle 11 Pass 1 IDiag 1: E= -117.866256950527 Delta-E= -0.000000000353 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -117.866256950527 IErMin= 4 ErrMin= 1.61D-07 ErrMax= 1.61D-07 EMaxC= 1.00D-01 BMatC= 9.53D-12 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.293D-01 0.268D+00 0.714D+00 Coeff: -0.108D-01 0.293D-01 0.268D+00 0.714D+00 Gap= 0.325 Goal= None Shift= 0.000 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=5.19D-07 DE=-3.53D-10 OVMax= 5.90D-07 Cycle 12 Pass 1 IDiag 1: E= -117.866256950530 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 7.43D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -117.866256950530 IErMin= 5 ErrMin= 7.43D-08 ErrMax= 7.43D-08 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 9.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-02 0.698D-02 0.674D-01 0.335D+00 0.594D+00 Coeff: -0.333D-02 0.698D-02 0.674D-01 0.335D+00 0.594D+00 Gap= 0.325 Goal= None Shift= 0.000 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=9.26D-09 MaxDP=2.05D-07 DE=-2.56D-12 OVMax= 2.70D-07 SCF Done: E(UB+HF-LYP) = -117.866256951 A.U. after 12 cycles Convg = 0.9262D-08 -V/T = 2.0082 S**2 = 0.0000 KE= 1.169091843102D+02 PE=-4.239377719096D+02 EE= 1.132624844561D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 17 12:05:24 2009, MaxMem= 157286400 cpu: 14.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Mar 17 12:05:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Mar 17 12:05:27 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 Tue Mar 17 12:05:33 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 8.54371072D-02 4.24313409D-03-2.89100914D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014445176 -0.021418129 -0.002516932 2 6 0.015224699 0.025226756 -0.022845685 3 6 0.015661771 0.016938911 0.021434681 4 1 0.019204179 -0.006144472 0.000396523 5 1 -0.015229045 0.013127823 0.001579081 6 1 0.008132416 -0.023196675 0.012561359 7 1 0.000458212 -0.004367947 0.006556410 8 1 -0.024761559 -0.001716212 -0.012397660 9 1 -0.004245495 0.001549944 -0.004767778 ------------------------------------------------------------------- Cartesian Forces: Max 0.025226756 RMS 0.014280521 Leave Link 716 at Tue Mar 17 12:05:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038836428 RMS 0.012895805 Search for a local minimum. Step number 42 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 Trust test= 8.75D-01 RLast= 3.01D-01 DXMaxT set to 3.13D-01 Maximum step size ( 0.313) exceeded in linear search. -- Step size scaled by 0.573 Quartic linear search produced a step of 1.03976. Iteration 1 RMS(Cart)= 0.04647091 RMS(Int)= 0.00142837 Iteration 2 RMS(Cart)= 0.00151366 RMS(Int)= 0.00005831 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00005829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79048 0.01944 0.01532 0.00000 0.01532 2.80580 R2 2.80230 0.01611 0.01584 0.00000 0.01584 2.81814 R3 2.08036 -0.00378 0.00068 0.00000 0.00068 2.08104 R4 2.07349 -0.00137 -0.00085 0.00000 -0.00085 2.07264 R5 2.05071 0.00381 -0.00236 0.00000 -0.00236 2.04835 R6 2.07924 -0.00480 0.00538 0.00000 0.00538 2.08462 R7 2.05018 0.00367 -0.00176 0.00000 -0.00176 2.04842 R8 2.06872 -0.00153 0.00376 0.00000 0.00376 2.07248 A1 1.10205 0.03884 0.00854 0.00000 0.00867 1.11072 A2 2.21607 -0.01300 -0.01501 0.00000 -0.01505 2.20102 A3 1.95452 -0.00983 -0.00085 0.00000 -0.00073 1.95380 A4 1.95909 -0.00978 -0.00272 0.00000 -0.00261 1.95648 A5 2.21286 -0.01316 -0.01277 0.00000 -0.01282 2.20004 A6 1.92091 0.01131 0.01454 0.00000 0.01452 1.93543 A7 2.17419 -0.00834 -0.01563 0.00000 -0.01569 2.15849 A8 2.10337 0.00581 -0.00399 0.00000 -0.00405 2.09932 A9 2.00478 0.00185 0.02030 0.00000 0.02024 2.02501 A10 2.16097 -0.00689 -0.00492 0.00000 -0.00502 2.15595 A11 2.09340 0.00639 -0.00166 0.00000 -0.00176 2.09165 A12 2.02798 -0.00019 0.00742 0.00000 0.00733 2.03531 D1 1.48106 0.00715 0.07340 0.00000 0.07345 1.55451 D2 -1.70712 -0.01159 0.09003 0.00000 0.09008 -1.61704 D3 -3.08076 0.02606 0.08181 0.00000 0.08176 -2.99900 D4 0.01424 0.00732 0.09845 0.00000 0.09840 0.11264 D5 -0.63594 0.01225 0.08622 0.00000 0.08623 -0.54971 D6 2.45907 -0.00649 0.10286 0.00000 0.10286 2.56193 D7 1.46996 0.00763 0.07093 0.00000 0.07097 1.54093 D8 -1.71725 -0.01118 0.09025 0.00000 0.09030 -1.62695 D9 -0.64910 0.01240 0.08560 0.00000 0.08561 -0.56349 D10 2.44687 -0.00641 0.10493 0.00000 0.10493 2.55181 D11 -3.09658 0.02648 0.08095 0.00000 0.08089 -3.01568 D12 -0.00060 0.00767 0.10027 0.00000 0.10022 0.09962 Item Value Threshold Converged? Maximum Force 0.038836 0.000450 NO RMS Force 0.012896 0.000300 NO Maximum Displacement 0.114646 0.001800 NO RMS Displacement 0.046738 0.001200 NO Predicted change in Energy=-4.964944D-03 Optimization stopped. -- Number of steps exceeded, NStep= 42 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4848 -DE/DX = 0.0194 ! ! R2 R(1,3) 1.4913 -DE/DX = 0.0161 ! ! R3 R(1,4) 1.1012 -DE/DX = -0.0038 ! ! R4 R(1,5) 1.0968 -DE/DX = -0.0014 ! ! R5 R(2,6) 1.0839 -DE/DX = 0.0038 ! ! R6 R(2,7) 1.1031 -DE/DX = -0.0048 ! ! R7 R(3,8) 1.084 -DE/DX = 0.0037 ! ! R8 R(3,9) 1.0967 -DE/DX = -0.0015 ! ! A1 A(2,1,3) 63.6398 -DE/DX = 0.0388 ! ! A2 A(2,1,4) 126.1092 -DE/DX = -0.013 ! ! A3 A(2,1,5) 111.9442 -DE/DX = -0.0098 ! ! A4 A(3,1,4) 112.0982 -DE/DX = -0.0098 ! ! A5 A(3,1,5) 126.0529 -DE/DX = -0.0132 ! ! A6 A(4,1,5) 110.8921 -DE/DX = 0.0113 ! ! A7 A(1,2,6) 123.6726 -DE/DX = -0.0083 ! ! A8 A(1,2,7) 120.282 -DE/DX = 0.0058 ! ! A9 A(6,2,7) 116.0248 -DE/DX = 0.0018 ! ! A10 A(1,3,8) 123.5269 -DE/DX = -0.0069 ! ! A11 A(1,3,9) 119.8425 -DE/DX = 0.0064 ! ! A12 A(8,3,9) 116.6145 -DE/DX = -0.0002 ! ! D1 D(3,1,2,6) 89.0668 -DE/DX = 0.0071 ! ! D2 D(3,1,2,7) -92.6493 -DE/DX = -0.0116 ! ! D3 D(4,1,2,6) -171.8303 -DE/DX = 0.0261 ! ! D4 D(4,1,2,7) 6.4536 -DE/DX = 0.0073 ! ! D5 D(5,1,2,6) -31.4962 -DE/DX = 0.0123 ! ! D6 D(5,1,2,7) 146.7877 -DE/DX = -0.0065 ! ! D7 D(2,1,3,8) 88.2889 -DE/DX = 0.0076 ! ! D8 D(2,1,3,9) -93.2174 -DE/DX = -0.0112 ! ! D9 D(4,1,3,8) -32.2859 -DE/DX = 0.0124 ! ! D10 D(4,1,3,9) 146.2078 -DE/DX = -0.0064 ! ! D11 D(5,1,3,8) -172.786 -DE/DX = 0.0265 ! ! D12 D(5,1,3,9) 5.7077 -DE/DX = 0.0077 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 8 3.367 Angstoms. Leave Link 103 at Tue Mar 17 12:05:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228374 -0.365628 -0.001714 2 6 0 1.071675 0.310879 0.179227 3 6 0 -0.213789 1.109375 -0.153985 4 1 0 -0.589261 -0.874724 -0.908641 5 1 0 -0.524851 -0.931187 0.890581 6 1 0 1.410476 0.755074 1.109572 7 1 0 1.797358 0.356657 -0.646559 8 1 0 0.051051 1.618718 -1.074562 9 1 0 -0.522024 1.747880 0.680113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476660 0.000000 3 C 1.482914 1.549530 0.000000 4 H 1.100879 2.312535 2.155721 0.000000 5 H 1.097245 2.144213 2.313390 1.801260 0.000000 6 H 2.275249 1.085191 2.088144 3.275420 2.576223 7 H 2.245241 1.100288 2.203163 2.698321 3.068224 8 H 2.273039 2.079447 1.084911 2.579686 3.270392 9 H 2.240096 2.203572 1.094722 3.067036 2.687323 6 7 8 9 6 H 0.000000 7 H 1.841849 0.000000 8 H 2.713736 2.196719 0.000000 9 H 2.214645 3.012489 1.850400 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868410 -0.006160 0.000760 2 6 0 0.383735 0.776564 0.001454 3 6 0 0.400913 -0.772864 -0.003074 4 1 0 -1.498661 -0.247772 0.870441 5 1 0 -1.497981 0.226780 -0.867184 6 1 0 0.947210 1.037654 -0.888472 7 1 0 0.790374 1.179199 0.941221 8 1 0 0.965759 -1.009961 0.892339 9 1 0 0.795871 -1.171137 -0.943182 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7778728 19.9854206 12.7004409 Leave Link 202 at Tue Mar 17 12:05:37 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. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19834 -10.18311 -10.18266 -0.85676 -0.60686 Alpha occ. eigenvalues -- -0.58204 -0.49266 -0.46336 -0.37723 -0.35793 Alpha occ. eigenvalues -- -0.30455 -0.26078 Alpha virt. eigenvalues -- 0.06389 0.06866 0.09580 0.12180 0.12963 Alpha virt. eigenvalues -- 0.16971 0.18787 0.23124 0.26476 0.38147 Alpha virt. eigenvalues -- 0.41299 0.44201 0.47887 0.52970 0.55210 Alpha virt. eigenvalues -- 0.56601 0.60835 0.61387 0.64833 0.65095 Alpha virt. eigenvalues -- 0.66241 0.68424 0.68930 0.79366 0.79571 Alpha virt. eigenvalues -- 1.03751 1.06161 1.14621 1.22883 1.24519 Alpha virt. eigenvalues -- 1.27216 1.42784 1.46246 1.49533 1.50062 Alpha virt. eigenvalues -- 1.52334 1.55353 1.57810 1.63087 1.63629 Alpha virt. eigenvalues -- 1.65845 1.75389 1.80938 1.81565 1.85495 Alpha virt. eigenvalues -- 1.89769 1.98207 2.02639 2.04346 2.10318 Alpha virt. eigenvalues -- 2.14813 2.22270 2.26110 2.33265 2.37548 Alpha virt. eigenvalues -- 2.43772 2.52955 2.62805 2.72658 2.86741 Beta occ. eigenvalues -- -10.19834 -10.18311 -10.18266 -0.85676 -0.60686 Beta occ. eigenvalues -- -0.58204 -0.49266 -0.46336 -0.37723 -0.35793 Beta occ. eigenvalues -- -0.30455 -0.26078 Beta virt. eigenvalues -- 0.06389 0.06866 0.09580 0.12180 0.12963 Beta virt. eigenvalues -- 0.16971 0.18787 0.23124 0.26476 0.38147 Beta virt. eigenvalues -- 0.41299 0.44201 0.47887 0.52970 0.55210 Beta virt. eigenvalues -- 0.56601 0.60835 0.61387 0.64833 0.65095 Beta virt. eigenvalues -- 0.66241 0.68424 0.68930 0.79366 0.79571 Beta virt. eigenvalues -- 1.03751 1.06161 1.14621 1.22883 1.24519 Beta virt. eigenvalues -- 1.27216 1.42784 1.46246 1.49533 1.50062 Beta virt. eigenvalues -- 1.52334 1.55353 1.57810 1.63087 1.63629 Beta virt. eigenvalues -- 1.65845 1.75389 1.80938 1.81565 1.85495 Beta virt. eigenvalues -- 1.89769 1.98207 2.02639 2.04346 2.10318 Beta virt. eigenvalues -- 2.14813 2.22270 2.26110 2.33265 2.37548 Beta virt. eigenvalues -- 2.43772 2.52955 2.62805 2.72658 2.86741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.585399 0.374178 0.373140 0.380353 0.380339 -0.003224 2 C 0.374178 4.695258 0.265706 -0.005952 -0.020332 0.390387 3 C 0.373140 0.265706 4.692374 -0.020433 -0.005713 -0.025253 4 H 0.380353 -0.005952 -0.020433 0.677718 -0.050356 0.004557 5 H 0.380339 -0.020332 -0.005713 -0.050356 0.677970 -0.010607 6 H -0.003224 0.390387 -0.025253 0.004557 -0.010607 0.670072 7 H -0.023869 0.396352 -0.013297 -0.009926 0.005567 -0.045099 8 H -0.003157 -0.025674 0.390600 -0.010493 0.004596 0.005021 9 H -0.023616 -0.013215 0.396749 0.005472 -0.009929 -0.012351 7 8 9 1 C -0.023869 -0.003157 -0.023616 2 C 0.396352 -0.025674 -0.013215 3 C -0.013297 0.390600 0.396749 4 H -0.009926 -0.010493 0.005472 5 H 0.005567 0.004596 -0.009929 6 H -0.045099 0.005021 -0.012351 7 H 0.679460 -0.012744 0.003719 8 H -0.012744 0.669724 -0.044599 9 H 0.003719 -0.044599 0.678237 Mulliken atomic charges: 1 1 C -0.039541 2 C -0.056707 3 C -0.053872 4 H 0.029060 5 H 0.028464 6 H 0.026498 7 H 0.019837 8 H 0.026727 9 H 0.019535 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017983 2 C -0.010372 3 C -0.007611 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 155.4557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2172 Y= 0.0108 Z= -0.0073 Tot= 0.2176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2702 YY= -22.2505 ZZ= -18.6943 XY= 0.0317 XZ= 0.0132 YZ= -0.1485 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8015 YY= -2.1788 ZZ= 1.3774 XY= 0.0317 XZ= 0.0132 YZ= -0.1485 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8514 YYY= 0.0479 ZZZ= -0.0244 XYY= 1.1271 XXY= 0.0094 XXZ= 0.0107 XZZ= 0.7115 YZZ= -0.0192 YYZ= -0.0448 XYZ= 0.5213 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.7014 YYYY= -90.2905 ZZZZ= -40.3296 XXXY= 0.0588 XXXZ= 0.0548 YYYX= 0.0909 YYYZ= 0.9962 ZZZX= 0.0212 ZZZY= -0.0396 XXYY= -28.4171 XXZZ= -19.0885 YYZZ= -20.4639 XXYZ= -1.4843 YYXZ= -0.0471 ZZXY= 0.0185 N-N= 7.589984619280D+01 E-N=-4.239377658315D+02 KE= 1.169091843102D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 C(13) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 17 12:05:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g03_e01/g03/l9999.exe at Tue Mar 17 12:05:40 2009. Job cpu time: 0 days 0 hours 28 minutes 20.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1