Entering Link 1 = C:\G09W\l1.exe PID= 2820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 2\Mini Pro ject\InputFiles\CBr2_Singlet_geo_opt.chk ------------------------------------- # opt rob3lyp/6-31g geom=connectivity ------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=101/1,2,3; 4/5=5,16=3/1; 5/5=2,23=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.17568 -0.37838 0. Br -1.67764 0.80154 0. Br 1.59715 0.3324 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.91 estimate D2E/DX2 ! ! R2 R(1,3) 1.91 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175676 -0.378378 0.000000 2 35 0 -1.677636 0.801543 0.000000 3 35 0 1.597147 0.332396 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 1.910000 0.000000 3 Br 1.910000 3.308217 0.000000 Stoichiometry CBr2 Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.879605 2 35 0 0.000000 1.654109 -0.075395 3 35 0 0.000000 -1.654109 -0.075395 --------------------------------------------------------------------- Rotational constants (GHZ): 49.6881430 1.1702571 1.1433294 Standard basis: 6-31G (6D, 7F) There are 23 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 176 primitive gaussians, 57 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 312.3126534714 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 23 6 8 20 NBsUse= 57 1.00D-06 NBFU= 23 6 8 20 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 and R2 ints in memory in canonical form, NReq=3665683. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -5181.10338198 A.U. after 12 cycles Convg = 0.5367D-09 -V/T = 2.0040 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.80917-482.80905 -61.79390 -61.79195 -56.34023 Alpha occ. eigenvalues -- -56.34010 -56.33786 -56.33778 -56.33665 -56.33653 Alpha occ. eigenvalues -- -10.33442 -8.57295 -8.57171 -6.54068 -6.54067 Alpha occ. eigenvalues -- -6.53151 -6.53150 -6.52690 -6.52689 -2.65784 Alpha occ. eigenvalues -- -2.65763 -2.65563 -2.65547 -2.65202 -2.65195 Alpha occ. eigenvalues -- -2.64464 -2.64464 -2.64431 -2.64428 -0.87178 Alpha occ. eigenvalues -- -0.80587 -0.59384 -0.43658 -0.37879 -0.37376 Alpha occ. eigenvalues -- -0.32845 -0.31562 -0.24362 Alpha virt. eigenvalues -- -0.13528 -0.05738 0.03179 0.39809 0.44609 Alpha virt. eigenvalues -- 0.44997 0.45312 0.49013 0.49794 0.50099 Alpha virt. eigenvalues -- 0.56212 0.59230 0.63437 0.66832 0.85165 Alpha virt. eigenvalues -- 6.49552 6.64163 38.91486 40.36848 Condensed to atoms (all electrons): 1 2 3 1 C 6.250774 0.040786 0.040786 2 Br 0.040786 34.844561 -0.051519 3 Br 0.040786 -0.051519 34.844561 Mulliken atomic charges: 1 1 C -0.332345 2 Br 0.166173 3 Br 0.166173 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.332345 2 Br 0.166173 3 Br 0.166173 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 Br 0.000000 0.000000 0.000000 3 Br 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 Br 0.000000 3 Br 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 796.3089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2816 Tot= 1.2816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0570 YY= -40.6409 ZZ= -45.2211 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2493 YY= 1.6654 ZZ= -2.9148 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -13.1327 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3808 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.1124 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.0022 YYYY= -602.7406 ZZZZ= -87.0607 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -112.0980 XXZZ= -20.3887 YYZZ= -117.8554 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.123126534714D+02 E-N=-1.948733032957D+04 KE= 7.740358886783D+03 Symmetry A1 KE= 3.330314493905D+03 Symmetry A2 KE= 5.668594517030D+02 Symmetry B1 KE= 5.652062135665D+02 Symmetry B2 KE= 3.277978727608D+03 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 Br(79) 0.00000 0.00000 0.00000 0.00000 3 Br(79) 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 -------------------------------------------------------- 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 Br(79) 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 Br(79) 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 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006368151 -0.044451551 0.000000000 2 35 -0.011186598 0.024284525 0.000000000 3 35 0.017554750 0.020167025 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.044451551 RMS 0.019568257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043983526 RMS 0.031975586 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.17771 R2 0.00000 0.17771 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.17771 0.17771 0.25000 RFO step: Lambda=-1.32789699D-02 EMin= 1.77709472D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15056650 RMS(Int)= 0.00866394 Iteration 2 RMS(Cart)= 0.01608113 RMS(Int)= 0.00005397 Iteration 3 RMS(Cart)= 0.00004098 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.13D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60938 0.02380 0.00000 0.12461 0.12461 3.73399 R2 3.60938 0.02380 0.00000 0.12461 0.12461 3.73399 A1 2.09440 -0.04398 0.00000 -0.16706 -0.16706 1.92733 Item Value Threshold Converged? Maximum Force 0.043984 0.000450 NO RMS Force 0.031976 0.000300 NO Maximum Displacement 0.214869 0.001800 NO RMS Displacement 0.160901 0.001200 NO Predicted change in Energy=-7.030974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191965 -0.492082 0.000000 2 35 0 -1.638517 0.853958 0.000000 3 35 0 1.574317 0.393686 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 1.975940 0.000000 3 Br 1.975940 3.245637 0.000000 Stoichiometry CBr2 Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.038300 2 35 0 0.000000 1.622818 -0.088997 3 35 0 0.000000 -1.622818 -0.088997 --------------------------------------------------------------------- Rotational constants (GHZ): 35.6601001 1.2158205 1.1757342 Standard basis: 6-31G (6D, 7F) There are 23 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 176 primitive gaussians, 57 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 312.2075975513 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 23 6 8 20 NBsUse= 57 1.00D-06 NBFU= 23 6 8 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 and R2 ints in memory in canonical form, NReq=3665683. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -5181.11117473 A.U. after 12 cycles Convg = 0.2083D-08 -V/T = 2.0041 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001360454 -0.009496365 0.000000000 2 35 -0.003738633 0.005381231 0.000000000 3 35 0.005099087 0.004115134 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009496365 RMS 0.004445995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006402767 RMS 0.006028653 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.79D-03 DEPred=-7.03D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2847D-01 Trust test= 1.11D+00 RLast= 2.43D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.16645 R2 -0.01126 0.16645 A1 0.01163 0.01163 0.24949 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15241 0.17771 0.25228 RFO step: Lambda=-1.26820623D-04 EMin= 1.52407758D-01 Quartic linear search produced a step of 0.24083. Iteration 1 RMS(Cart)= 0.03205403 RMS(Int)= 0.00027102 Iteration 2 RMS(Cart)= 0.00055021 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.05D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.73399 0.00640 0.03001 0.01514 0.04515 3.77913 R2 3.73399 0.00640 0.03001 0.01514 0.04515 3.77913 A1 1.92733 -0.00520 -0.04023 0.01359 -0.02665 1.90069 Item Value Threshold Converged? Maximum Force 0.006403 0.000450 NO RMS Force 0.006029 0.000300 NO Maximum Displacement 0.044162 0.001800 NO RMS Displacement 0.032228 0.001200 NO Predicted change in Energy=-3.397771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195313 -0.515452 0.000000 2 35 0 -1.641075 0.866249 0.000000 3 35 0 1.580223 0.404764 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 1.999831 0.000000 3 Br 1.999831 3.254186 0.000000 Stoichiometry CBr2 Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.070917 2 35 0 0.000000 1.627093 -0.091793 3 35 0 0.000000 -1.627093 -0.091793 --------------------------------------------------------------------- Rotational constants (GHZ): 33.5210125 1.2094408 1.1673237 Standard basis: 6-31G (6D, 7F) There are 23 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 176 primitive gaussians, 57 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 310.3391485909 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 23 6 8 20 NBsUse= 57 1.00D-06 NBFU= 23 6 8 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 and R2 ints in memory in canonical form, NReq=3665683. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(ROB3LYP) = -5181.11155717 A.U. after 10 cycles Convg = 0.6672D-08 -V/T = 2.0041 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106976 -0.000746725 0.000000000 2 35 -0.000301559 0.000424227 0.000000000 3 35 0.000408535 0.000322498 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746725 RMS 0.000351324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000511112 RMS 0.000469251 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.82D-04 DEPred=-3.40D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 6.92D-02 DXNew= 8.4853D-01 2.0756D-01 Trust test= 1.13D+00 RLast= 6.92D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.15954 R2 -0.01817 0.15954 A1 0.01842 0.01842 0.24360 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13512 0.17771 0.24986 RFO step: Lambda= 0.00000000D+00 EMin= 1.35115060D-01 Quartic linear search produced a step of 0.08827. Iteration 1 RMS(Cart)= 0.00279293 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.42D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77913 0.00051 0.00399 0.00007 0.00405 3.78318 R2 3.77913 0.00051 0.00399 0.00007 0.00405 3.78318 A1 1.90069 -0.00037 -0.00235 0.00016 -0.00219 1.89850 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.003778 0.001800 NO RMS Displacement 0.002794 0.001200 NO Predicted change in Energy=-2.377564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195599 -0.517451 0.000000 2 35 0 -1.641396 0.867315 0.000000 3 35 0 1.580830 0.405697 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 2.001975 0.000000 3 Br 2.001975 3.255124 0.000000 Stoichiometry CBr2 Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.073707 2 35 0 0.000000 1.627562 -0.092032 3 35 0 0.000000 -1.627562 -0.092032 --------------------------------------------------------------------- Rotational constants (GHZ): 33.3470163 1.2087439 1.1664626 Standard basis: 6-31G (6D, 7F) There are 23 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 176 primitive gaussians, 57 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 310.1627208608 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 23 6 8 20 NBsUse= 57 1.00D-06 NBFU= 23 6 8 20 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) 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. Keep R1 and R2 ints in memory in canonical form, NReq=3665683. SCF Done: E(ROB3LYP) = -5181.11155964 A.U. after 7 cycles Convg = 0.4132D-08 -V/T = 2.0041 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000122 0.000000852 0.000000000 2 35 0.000001655 -0.000000672 0.000000000 3 35 -0.000001777 -0.000000180 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002495 RMS 0.000001978 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.47D-06 DEPred=-2.38D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 6.13D-03 DXNew= 8.4853D-01 1.8403D-02 Trust test= 1.04D+00 RLast= 6.13D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.15741 R2 -0.02030 0.15741 A1 0.01952 0.01952 0.24081 ITU= 1 1 1 0 Eigenvalues --- 0.13021 0.17771 0.24770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99839 0.00161 Iteration 1 RMS(Cart)= 0.00001530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.85D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.78318 0.00000 -0.00001 0.00000 -0.00001 3.78317 R2 3.78318 0.00000 -0.00001 0.00000 -0.00001 3.78317 A1 1.89850 0.00000 0.00000 -0.00001 -0.00001 1.89849 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-2.877884D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.002 -DE/DX = 0.0 ! ! R2 R(1,3) 2.002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7758 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195599 -0.517451 0.000000 2 35 0 -1.641396 0.867315 0.000000 3 35 0 1.580830 0.405697 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 2.001975 0.000000 3 Br 2.001975 3.255124 0.000000 Stoichiometry CBr2 Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.073707 2 35 0 0.000000 1.627562 -0.092032 3 35 0 0.000000 -1.627562 -0.092032 --------------------------------------------------------------------- Rotational constants (GHZ): 33.3470163 1.2087439 1.1664626 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.80604-482.80591 -61.79037 -61.78807 -56.33656 Alpha occ. eigenvalues -- -56.33651 -56.33417 -56.33409 -56.33301 -56.33287 Alpha occ. eigenvalues -- -10.36326 -8.56865 -8.56717 -6.53615 -6.53615 Alpha occ. eigenvalues -- -6.52704 -6.52703 -6.52261 -6.52260 -2.65317 Alpha occ. eigenvalues -- -2.65293 -2.65104 -2.65092 -2.64757 -2.64752 Alpha occ. eigenvalues -- -2.64027 -2.64027 -2.63996 -2.63993 -0.85382 Alpha occ. eigenvalues -- -0.79161 -0.59993 -0.42128 -0.37159 -0.36937 Alpha occ. eigenvalues -- -0.32282 -0.30579 -0.27618 Alpha virt. eigenvalues -- -0.15232 -0.07216 -0.01592 0.40769 0.43911 Alpha virt. eigenvalues -- 0.44654 0.45183 0.48277 0.50524 0.50821 Alpha virt. eigenvalues -- 0.55008 0.59286 0.63612 0.66979 0.84793 Alpha virt. eigenvalues -- 6.49120 6.66384 38.83174 40.51357 Condensed to atoms (all electrons): 1 2 3 1 C 6.037929 0.088282 0.088282 2 Br 0.088282 34.872089 -0.067618 3 Br 0.088282 -0.067618 34.872089 Mulliken atomic charges: 1 1 C -0.214493 2 Br 0.107246 3 Br 0.107246 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.214493 2 Br 0.107246 3 Br 0.107246 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 Br 0.000000 0.000000 0.000000 3 Br 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 Br 0.000000 3 Br 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 783.9705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7787 Tot= 0.7787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3773 YY= -41.8893 ZZ= -44.4847 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2065 YY= 0.6944 ZZ= -1.9009 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -14.7145 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7641 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7292 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.7089 YYYY= -598.6922 ZZZZ= -101.0636 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.1860 XXZZ= -22.4154 YYZZ= -115.8936 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.101627208608D+02 E-N=-1.948094613864D+04 KE= 7.739987172799D+03 Symmetry A1 KE= 3.330083223530D+03 Symmetry A2 KE= 5.668492558494D+02 Symmetry B1 KE= 5.652018656434D+02 Symmetry B2 KE= 3.277852827776D+03 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 Br(79) 0.00000 0.00000 0.00000 0.00000 3 Br(79) 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 -------------------------------------------------------- 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 Br(79) 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 Br(79) 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 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP41|FOpt|ROB3LYP|6-31G|C1Br2|BC608|10-Mar-2011|0||# op t rob3lyp/6-31g geom=connectivity||Title Card Required||0,1|C,-0.19559 93,-0.5174510385,0.|Br,-1.6413957142,0.8673151096,0.|Br,1.5808301142,0 .4056974289,0.||Version=IA32W-G09RevB.01|State=1-A1|HF=-5181.1115596|R MSD=4.132e-009|RMSF=8.894e-007|Dipole=0.0434485,0.3032832,0.|Quadrupol e=0.4774968,-1.3744909,0.8969941,-0.270876,0.,0.|PG=C02V [C2(C1),SGV(B r2)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 19:50:00 2011.