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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 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 08-Mar-2010 ****************************************** %chk=C:\2. Comp Labs\caroline_BCl3_opt.chk --------------------------------- # b3lyp/lanl2mb geom=connectivity --------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ----------------- BCl3 Optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Cl -1.61947 0.935 0. Cl 1.61947 0.935 0. Cl 0. -1.87 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 -1.619468 0.935000 0.000000 3 17 0 1.619468 0.935000 0.000000 4 17 0 0.000000 -1.870000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.870000 0.000000 3 Cl 1.870000 3.238935 0.000000 4 Cl 1.870000 3.238935 3.238935 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 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 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.870000 0.000000 3 17 0 -1.619468 -0.935000 0.000000 4 17 0 1.619468 -0.935000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7552521 2.7552521 1.3776260 Standard basis: LANL2MB (5D, 7F) There are 8 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 3 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. 17 basis functions, 51 primitive gaussians, 17 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 53.7300191984 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 17 RedAO= T NBF= 8 1 5 3 NBsUse= 17 1.00D-06 NBFU= 8 1 5 3 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-01 ExpMax= 4.88D+01 ExpMxC= 4.88D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') 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 ints in memory in canonical form, NReq=917337. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -69.4392634497 A.U. after 9 cycles Convg = 0.4712D-08 -V/T = 2.7051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.87187 -0.90196 -0.86158 -0.86158 -0.53735 Alpha occ. eigenvalues -- -0.46219 -0.46219 -0.41878 -0.36751 -0.36751 Alpha occ. eigenvalues -- -0.36527 -0.36527 -0.34590 Alpha virt. eigenvalues -- -0.09882 -0.00947 0.11281 0.11281 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.456810 0.325558 0.325558 0.325558 2 Cl 0.325558 6.931612 -0.034166 -0.034166 3 Cl 0.325558 -0.034166 6.931612 -0.034166 4 Cl 0.325558 -0.034166 -0.034166 6.931612 Mulliken atomic charges: 1 1 B 0.566515 2 Cl -0.188838 3 Cl -0.188838 4 Cl -0.188838 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.566515 2 Cl -0.188838 3 Cl -0.188838 4 Cl -0.188838 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 359.9182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6102 YY= -45.6102 ZZ= -40.1591 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8170 YY= -1.8170 ZZ= 3.6341 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.9564 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.9564 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5686 YYYY= -422.5686 ZZZZ= -44.3511 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -140.8562 XXZZ= -77.7447 YYZZ= -77.7447 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.373001919838D+01 E-N=-2.533258763783D+02 KE= 4.072422730317D+01 Symmetry A1 KE= 2.895447969989D+01 Symmetry A2 KE= 1.821646782575D+00 Symmetry B1 KE= 6.543516624238D+00 Symmetry B2 KE= 3.404584196468D+00 1|1|UNPC-CH-LAPTOP-13|SP|RB3LYP|LANL2MB|B1Cl3|CC1007|08-Mar-2010|0||# b3lyp/lanl2mb geom=connectivity||BCl3 Optimisation||0,1|B,0,0.,0.,0.|C l,0,-1.6194675,0.935,0.|Cl,0,1.6194675,0.935,0.|Cl,0,0.,-1.87,0.||Vers ion=IA32W-G09RevA.02|State=1-A1'|HF=-69.4392634|RMSD=4.712e-009|Dipole =0.,0.,0.|Quadrupole=-1.3509289,-1.3509289,2.7018578,0.,0.,0.|PG=D03H [O(B1),3C2(Cl1)]||@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 08 10:54:23 2010.