Entering Link 1 = C:\G03W\l1.exe PID= 3784. 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. 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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: IA32W-G03RevE.01 11-Sep-2007 13-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 2\Mini Pro ject\NEW BASIS SET\Inputs\Br_Triplet_Geoopt.chk --------------------------------------------- # opt rob3lyp/6-311++g(d,p) geom=connectivity --------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=6/1; 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=20/3(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=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=6,16=3/1; 5/5=2,23=1,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C -0.18868 1.04953 0. Br 1.58414 1.7603 0. Br -1.69064 2.22945 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 -0.188679 1.049528 0.000000 2 35 0 1.584143 1.760303 0.000000 3 35 0 -1.690639 2.229450 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(3) Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V 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): 49.6881431 1.1702571 1.1433294 Standard basis: 6-311++G(d,p) (5D, 7F) There are 45 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 39 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. 118 basis functions, 224 primitive gaussians, 125 cartesian basis functions 39 alpha electrons 37 beta electrons nuclear repulsion energy 312.3126525329 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 45 15 19 39 NBsUse= 118 1.00D-06 NBFU= 45 15 19 39 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 3-B1. 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. SCF Done: E(ROB+HF-LYP) = -5186.26566446 A.U. after 14 cycles Convg = 0.4209D-08 -V/T = 2.0012 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) The electronic state is 3-B1. Alpha occ. eigenvalues -- -482.87113-482.87113 -62.52337 -62.52337 -56.34373 Alpha occ. eigenvalues -- -56.34373 -56.33994 -56.33994 -56.33969 -56.33969 Alpha occ. eigenvalues -- -10.29536 -8.73244 -8.73244 -6.56377 -6.56377 Alpha occ. eigenvalues -- -6.55111 -6.55111 -6.55031 -6.55031 -2.67471 Alpha occ. eigenvalues -- -2.67470 -2.67120 -2.67119 -2.67054 -2.67053 Alpha occ. eigenvalues -- -2.66050 -2.66050 -2.66050 -2.66050 -0.85371 Alpha occ. eigenvalues -- -0.80599 -0.57572 -0.43211 -0.36963 -0.36333 Alpha occ. eigenvalues -- -0.32242 -0.31410 -0.15814 -0.10604 Alpha virt. eigenvalues -- -0.05653 -0.00466 0.00133 0.03822 0.04062 Alpha virt. eigenvalues -- 0.04136 0.06610 0.07086 0.07137 0.09179 Alpha virt. eigenvalues -- 0.09820 0.10848 0.15666 0.15729 0.35787 Alpha virt. eigenvalues -- 0.35790 0.38243 0.38455 0.40578 0.41579 Alpha virt. eigenvalues -- 0.47533 0.49956 0.52541 0.53247 0.53522 Alpha virt. eigenvalues -- 0.56905 0.58761 0.59513 0.60885 0.60898 Alpha virt. eigenvalues -- 0.68145 0.71194 0.75672 0.80542 0.88916 Alpha virt. eigenvalues -- 0.90304 1.34951 1.39769 1.40226 1.68073 Alpha virt. eigenvalues -- 1.73395 1.94537 1.96003 1.97426 1.99008 Alpha virt. eigenvalues -- 2.06185 2.14512 2.65484 2.73309 2.88437 Alpha virt. eigenvalues -- 4.09671 4.09814 4.10053 4.10226 4.14470 Alpha virt. eigenvalues -- 4.16320 4.18593 4.20221 4.45499 4.46026 Alpha virt. eigenvalues -- 6.48621 6.54689 7.50013 7.50886 7.51338 Alpha virt. eigenvalues -- 7.51357 7.56355 7.62173 23.28097 47.78899 Alpha virt. eigenvalues -- 47.82797 289.69321 289.70656 289.70775 289.70792 Alpha virt. eigenvalues -- 289.78711 289.841051020.551611020.59879 Condensed to atoms (all electrons): 1 2 3 1 C 5.753433 0.166835 0.166835 2 Br 0.166835 34.833314 -0.043700 3 Br 0.166835 -0.043700 34.833314 Mulliken atomic charges: 1 1 C -0.087103 2 Br 0.043551 3 Br 0.043551 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.087103 2 Br 0.043551 3 Br 0.043551 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 1.942479 -0.209232 -0.209232 2 Br -0.209232 0.420942 0.026283 3 Br -0.209232 0.026283 0.420942 Mulliken atomic spin densities: 1 1 C 1.524015 2 Br 0.237993 3 Br 0.237993 Sum of Mulliken spin densities= 2.00000 Electronic spatial extent (au): = 795.0470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5805 Tot= 0.5805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4288 YY= -39.5488 ZZ= -42.2440 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6883 YY= 2.1918 ZZ= -0.5035 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.4463 XYY= 0.0000 XXY= 0.0000 XXZ= -2.8150 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.7501 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.6379 YYYY= -605.0318 ZZZZ= -80.2390 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.7348 XXZZ= -22.8423 YYZZ= -117.3280 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.123126525329D+02 E-N=-1.301702076099D+04 KE= 5.179879424312D+03 Symmetry A1 KE= 2.229142065640D+03 Symmetry A2 KE= 3.764657439973D+02 Symmetry B1 KE= 3.773507621946D+02 Symmetry B2 KE= 2.196920852480D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.73883 415.29548 148.18775 138.52766 2 Br(79) 0.10252 57.60473 20.55480 19.21487 3 Br(79) 0.10252 57.60473 20.55480 19.21487 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.957687 -0.929183 -0.028504 2 Atom -0.138782 -1.097806 1.236588 3 Atom -0.138782 -1.097806 1.236588 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 1.250797 3 Atom 0.000000 0.000000 -1.250797 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9292 -124.687 -44.492 -41.591 0.0000 1.0000 0.0000 1 C(13) Bbb -0.0285 -3.825 -1.365 -1.276 0.0000 0.0000 1.0000 Bcc 0.9577 128.512 45.856 42.867 1.0000 0.0000 0.0000 Baa -1.6414 -220.174 -78.564 -73.442 0.0000 0.9171 -0.3986 2 Br(79) Bbb -0.1388 -18.616 -6.643 -6.210 1.0000 0.0000 0.0000 Bcc 1.7802 238.790 85.206 79.652 0.0000 0.3986 0.9171 Baa -1.6414 -220.174 -78.564 -73.442 0.0000 0.9171 0.3986 3 Br(79) Bbb -0.1388 -18.616 -6.643 -6.210 1.0000 0.0000 0.0000 Bcc 1.7802 238.790 85.206 79.652 0.0000 -0.3986 0.9171 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004060609 0.028344232 0.000000000 2 35 -0.012370424 -0.012690785 0.000000000 3 35 0.008309815 -0.015653446 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028344232 RMS 0.012684421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025900440 RMS 0.019966749 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 Eigenvalues --- 0.17771 0.17771 0.25000 RFO step: Lambda=-5.49232230D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09630598 RMS(Int)= 0.00412883 Iteration 2 RMS(Cart)= 0.00512198 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60938 -0.01620 0.00000 -0.08845 -0.08845 3.52092 R2 3.60938 -0.01620 0.00000 -0.08845 -0.08845 3.52092 A1 2.09440 0.02590 0.00000 0.10137 0.10137 2.19577 Item Value Threshold Converged? Maximum Force 0.025900 0.000450 NO RMS Force 0.019967 0.000300 NO Maximum Displacement 0.132631 0.001800 NO RMS Displacement 0.095006 0.001200 NO Predicted change in Energy=-2.817355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178624 1.119714 0.000000 2 35 0 1.583661 1.724559 0.000000 3 35 0 -1.700212 2.195009 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 1.863193 0.000000 3 Br 1.863193 3.317400 0.000000 Stoichiometry CBr2(3) Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V 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 0.781649 2 35 0 0.000000 1.658700 -0.066998 3 35 0 0.000000 -1.658700 -0.066998 --------------------------------------------------------------------- Rotational constants (GHZ): 62.9223521 1.1637872 1.1426531 Standard basis: 6-311++G(d,p) (5D, 7F) There are 45 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 39 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. 118 basis functions, 224 primitive gaussians, 125 cartesian basis functions 39 alpha electrons 37 beta electrons nuclear repulsion energy 314.6935146472 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 45 15 19 39 NBsUse= 118 1.00D-06 NBFU= 45 15 19 39 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. SCF Done: E(ROB+HF-LYP) = -5186.26934492 A.U. after 14 cycles Convg = 0.5526D-08 -V/T = 2.0012 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001263900 0.008822391 0.000000000 2 35 -0.002260270 -0.004177921 0.000000000 3 35 0.000996370 -0.004644469 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008822391 RMS 0.003720211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011329994 RMS 0.007136448 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.31D+00 RLast= 1.61D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.17489 R2 -0.00282 0.17489 A1 0.02475 0.02475 0.18693 Eigenvalues --- 0.14371 0.17771 0.21528 RFO step: Lambda=-1.50291624D-04. Quartic linear search produced a step of 0.42349. Iteration 1 RMS(Cart)= 0.05716508 RMS(Int)= 0.00147941 Iteration 2 RMS(Cart)= 0.00158883 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52092 -0.00349 -0.03746 0.01176 -0.02570 3.49523 R2 3.52092 -0.00349 -0.03746 0.01176 -0.02570 3.49523 A1 2.19577 0.01133 0.04293 0.02052 0.06345 2.25922 Item Value Threshold Converged? Maximum Force 0.011330 0.000450 NO RMS Force 0.007136 0.000300 NO Maximum Displacement 0.073387 0.001800 NO RMS Displacement 0.056574 0.001200 NO Predicted change in Energy=-4.892919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173061 1.158548 0.000000 2 35 0 1.594527 1.703187 0.000000 3 35 0 -1.716642 2.177547 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 1.849594 0.000000 3 Br 1.849594 3.344975 0.000000 Stoichiometry CBr2(3) Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V 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 0.727448 2 35 0 0.000000 1.672487 -0.062353 3 35 0 0.000000 -1.672487 -0.062353 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6481678 1.1446788 1.1269225 Standard basis: 6-311++G(d,p) (5D, 7F) There are 45 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 39 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. 118 basis functions, 224 primitive gaussians, 125 cartesian basis functions 39 alpha electrons 37 beta electrons nuclear repulsion energy 313.9597080184 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 45 15 19 39 NBsUse= 118 1.00D-06 NBFU= 45 15 19 39 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. SCF Done: E(ROB+HF-LYP) = -5186.26982895 A.U. after 12 cycles Convg = 0.6855D-08 -V/T = 2.0012 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077701 0.000542373 0.000000000 2 35 0.000209109 -0.000306710 0.000000000 3 35 -0.000286810 -0.000235664 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542373 RMS 0.000252939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001239708 RMS 0.000721310 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.89D-01 RLast= 7.31D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.18197 R2 0.00426 0.18197 A1 0.01863 0.01863 0.17412 Eigenvalues --- 0.15314 0.17771 0.20722 RFO step: Lambda=-2.36612110D-06. Quartic linear search produced a step of 0.08969. Iteration 1 RMS(Cart)= 0.00690188 RMS(Int)= 0.00001861 Iteration 2 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49523 0.00011 -0.00230 0.00214 -0.00016 3.49507 R2 3.49523 0.00011 -0.00230 0.00214 -0.00016 3.49507 A1 2.25922 0.00124 0.00569 0.00153 0.00722 2.26644 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.007584 0.001800 NO RMS Displacement 0.006895 0.001200 NO Predicted change in Energy=-4.415508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172486 1.162561 0.000000 2 35 0 1.596976 1.700788 0.000000 3 35 0 -1.719665 2.175932 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 1.849509 0.000000 3 Br 1.849509 3.350503 0.000000 Stoichiometry CBr2(3) Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V 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 0.721847 2 35 0 0.000000 1.675252 -0.061873 3 35 0 0.000000 -1.675252 -0.061873 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7799148 1.1409042 1.1235304 Standard basis: 6-311++G(d,p) (5D, 7F) There are 45 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 39 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. 118 basis functions, 224 primitive gaussians, 125 cartesian basis functions 39 alpha electrons 37 beta electrons nuclear repulsion energy 313.6454458822 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 45 15 19 39 NBsUse= 118 1.00D-06 NBFU= 45 15 19 39 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (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. SCF Done: E(ROB+HF-LYP) = -5186.26983343 A.U. after 10 cycles Convg = 0.5932D-08 -V/T = 2.0012 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003695 0.000025791 0.000000000 2 35 -0.000024483 -0.000009653 0.000000000 3 35 0.000020788 -0.000016138 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025791 RMS 0.000015144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026232 RMS 0.000021838 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.01D+00 RLast= 7.23D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.18012 R2 0.00241 0.18012 A1 0.02285 0.02285 0.17164 Eigenvalues --- 0.14431 0.17771 0.20986 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.00701. Iteration 1 RMS(Cart)= 0.00011302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49507 -0.00003 0.00000 -0.00015 -0.00015 3.49491 R2 3.49507 -0.00003 0.00000 -0.00015 -0.00015 3.49491 A1 2.26644 0.00001 0.00005 0.00003 0.00008 2.26653 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000131 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-4.355964D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8495 -DE/DX = 0.0 ! ! R2 R(1,3) 1.8495 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.8575 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172486 1.162561 0.000000 2 35 0 1.596976 1.700788 0.000000 3 35 0 -1.719665 2.175932 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 1.849509 0.000000 3 Br 1.849509 3.350503 0.000000 Stoichiometry CBr2(3) Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V 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 0.721847 2 35 0 0.000000 1.675252 -0.061873 3 35 0 0.000000 -1.675252 -0.061873 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7799148 1.1409042 1.1235304 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) The electronic state is 3-B1. Alpha occ. eigenvalues -- -482.87197-482.87197 -62.52434 -62.52434 -56.34456 Alpha occ. eigenvalues -- -56.34456 -56.34097 -56.34097 -56.34069 -56.34069 Alpha occ. eigenvalues -- -10.28042 -8.73376 -8.73376 -6.56488 -6.56488 Alpha occ. eigenvalues -- -6.55259 -6.55258 -6.55174 -6.55174 -2.67599 Alpha occ. eigenvalues -- -2.67598 -2.67245 -2.67244 -2.67178 -2.67177 Alpha occ. eigenvalues -- -2.66202 -2.66202 -2.66202 -2.66202 -0.86348 Alpha occ. eigenvalues -- -0.81501 -0.57440 -0.44334 -0.37294 -0.36911 Alpha occ. eigenvalues -- -0.32478 -0.31978 -0.14174 -0.10039 Alpha virt. eigenvalues -- -0.05001 -0.00003 0.00730 0.03936 0.04038 Alpha virt. eigenvalues -- 0.04221 0.06557 0.06979 0.07981 0.09467 Alpha virt. eigenvalues -- 0.10407 0.11352 0.15635 0.16629 0.35627 Alpha virt. eigenvalues -- 0.36523 0.38055 0.38256 0.40943 0.41475 Alpha virt. eigenvalues -- 0.49030 0.51258 0.52560 0.53646 0.54710 Alpha virt. eigenvalues -- 0.57166 0.58472 0.59120 0.60294 0.60466 Alpha virt. eigenvalues -- 0.70249 0.72966 0.76288 0.81510 0.91176 Alpha virt. eigenvalues -- 0.95439 1.34825 1.39057 1.43983 1.73016 Alpha virt. eigenvalues -- 1.77120 1.94304 1.97037 1.98180 1.98784 Alpha virt. eigenvalues -- 2.04685 2.12735 2.66521 2.73278 2.94757 Alpha virt. eigenvalues -- 4.09519 4.09688 4.09861 4.09965 4.15564 Alpha virt. eigenvalues -- 4.16545 4.19640 4.21776 4.45563 4.46493 Alpha virt. eigenvalues -- 6.52357 6.57995 7.49888 7.50275 7.51036 Alpha virt. eigenvalues -- 7.51364 7.56820 7.61216 23.30622 47.81687 Alpha virt. eigenvalues -- 47.85115 289.69287 289.70179 289.70946 289.70988 Alpha virt. eigenvalues -- 289.78788 289.830441020.586811020.62774 Condensed to atoms (all electrons): 1 2 3 1 C 5.838162 0.147727 0.147727 2 Br 0.147727 34.816801 -0.031337 3 Br 0.147727 -0.031337 34.816801 Mulliken atomic charges: 1 1 C -0.133617 2 Br 0.066808 3 Br 0.066808 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.133617 2 Br 0.066808 3 Br 0.066808 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.038785 -0.255884 -0.255884 2 Br -0.255884 0.461292 0.031083 3 Br -0.255884 0.031083 0.461292 Mulliken atomic spin densities: 1 1 C 1.527018 2 Br 0.236491 3 Br 0.236491 Sum of Mulliken spin densities= 2.00000 Electronic spatial extent (au): = 806.2865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6016 Tot= 0.6016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2161 YY= -38.7069 ZZ= -42.6533 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6907 YY= 2.8186 ZZ= -1.1279 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.9910 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2499 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.8855 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.1863 YYYY= -607.8819 ZZZZ= -72.1453 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.8682 XXZZ= -21.1873 YYZZ= -119.8097 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.136454458822D+02 E-N=-1.301969695451D+04 KE= 5.179995970452D+03 Symmetry A1 KE= 2.229245751036D+03 Symmetry A2 KE= 3.764565247877D+02 Symmetry B1 KE= 3.773520768735D+02 Symmetry B2 KE= 2.196941617755D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.68085 382.70032 136.55698 127.65508 2 Br(79) 0.14402 80.92052 28.87445 26.99218 3 Br(79) 0.14402 80.92052 28.87445 26.99218 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.887382 -0.937262 0.049881 2 Atom 0.050185 -0.993738 0.943553 3 Atom 0.050185 -0.993738 0.943553 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -1.271551 3 Atom 0.000000 0.000000 1.271551 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9373 -125.772 -44.878 -41.953 0.0000 1.0000 0.0000 1 C(13) Bbb 0.0499 6.694 2.388 2.233 0.0000 0.0000 1.0000 Bcc 0.8874 119.078 42.490 39.720 1.0000 0.0000 0.0000 Baa -1.6236 -217.781 -77.710 -72.644 0.0000 0.8961 0.4439 2 Br(79) Bbb 0.0502 6.732 2.402 2.245 1.0000 0.0000 0.0000 Bcc 1.5734 211.049 75.308 70.398 0.0000 -0.4439 0.8961 Baa -1.6236 -217.781 -77.710 -72.644 0.0000 0.8961 -0.4439 3 Br(79) Bbb 0.0502 6.732 2.402 2.245 1.0000 0.0000 0.0000 Bcc 1.5734 211.049 75.308 70.398 0.0000 0.4439 0.8961 --------------------------------------------------------------------------------- 1|1|UNPC-UNK|FOpt|ROB3LYP|6-311++G(d,p)|C1Br2(3)|PCUSER|13-Mar-2011|0| |# opt rob3lyp/6-311++g(d,p) geom=connectivity||Title Card Required||0 ,3|C,-0.1724860893,1.1625612681,0.|Br,1.5969759485,1.7007883156,0.|Br, -1.7196654527,2.1759320173,0.||Version=IA32W-G03RevE.01|State=3-B1|HF= -5186.2698334|RMSD=5.932e-009|RMSF=1.514e-005|Thermal=0.|Dipole=0.0335 676,0.2343114,0.|PG=C02V [C2(C1),SGV(Br2)]||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 13 21:34:44 2011.