Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254197/Gau-7570.inp" -scrdir="/scratch/webmo-13362/254197/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7571. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. 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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 D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ 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=6,7=1,11=2,16=1,25=1,30=1,71=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; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- BF2Cl ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B F 1 B1 F 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 1.52 B2 1.52 B3 1.79 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,3) 1.52 estimate D2E/DX2 ! ! R3 R(1,4) 1.79 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 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 5 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.520000 3 9 0 1.316359 0.000000 -0.760000 4 17 0 -1.550185 0.000000 -0.895000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.520000 0.000000 3 F 1.520000 2.632717 0.000000 4 Cl 1.790000 2.869721 2.869721 0.000000 Stoichiometry BClF2 Framework group C2V[C2(BCl),SGV(F2)] Deg. of freedom 3 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 5 0 0.000000 0.000000 -0.418750 2 9 0 0.000000 1.316359 -1.178750 3 9 0 0.000000 -1.316359 -1.178750 4 17 0 0.000000 0.000000 1.371250 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6757648 4.1956489 2.7128036 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 129.1688851123 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 64 RedAO= T EigKep= 6.99D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3087742. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -684.834760048 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59226 -24.72517 -24.72516 -9.50944 -7.27151 Alpha occ. eigenvalues -- -7.26524 -7.26353 -6.97365 -1.19030 -1.17712 Alpha occ. eigenvalues -- -0.87823 -0.56526 -0.50767 -0.49037 -0.45851 Alpha occ. eigenvalues -- -0.42070 -0.41758 -0.41698 -0.37543 -0.36206 Alpha virt. eigenvalues -- -0.06112 -0.00204 0.12236 0.12473 0.32141 Alpha virt. eigenvalues -- 0.37001 0.39410 0.39449 0.40430 0.45040 Alpha virt. eigenvalues -- 0.45817 0.62865 0.74385 0.81876 0.81969 Alpha virt. eigenvalues -- 0.81993 0.98869 1.03051 1.06813 1.13250 Alpha virt. eigenvalues -- 1.26661 1.28546 1.30264 1.34610 1.34614 Alpha virt. eigenvalues -- 1.42799 1.48616 1.61931 1.75367 1.75695 Alpha virt. eigenvalues -- 1.82355 1.83319 1.83875 1.87446 2.03211 Alpha virt. eigenvalues -- 2.07269 2.20415 2.40812 2.73713 2.77972 Alpha virt. eigenvalues -- 3.48076 4.04496 4.18113 4.27482 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.401086 0.329057 0.329057 0.285738 2 F 0.329057 9.002631 -0.009432 -0.033129 3 F 0.329057 -0.009432 9.002631 -0.033129 4 Cl 0.285738 -0.033129 -0.033129 16.857324 Mulliken charges: 1 1 B 0.655061 2 F -0.289128 3 F -0.289128 4 Cl -0.076804 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.655061 2 F -0.289128 3 F -0.289128 4 Cl -0.076804 Electronic spatial extent (au): = 381.3138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8573 Tot= 0.8573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9629 YY= -30.4365 ZZ= -28.7897 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4335 YY= -2.0402 ZZ= -0.3933 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.6837 XYY= 0.0000 XXY= 0.0000 XXZ= -4.4258 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6408 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.0961 YYYY= -125.6632 ZZZZ= -239.1603 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -24.4304 XXZZ= -45.1207 YYZZ= -65.3675 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.291688851123D+02 E-N=-1.885367737523D+03 KE= 6.811339735996D+02 Symmetry A1 KE= 4.835171952744D+02 Symmetry A2 KE= 6.437372036264D+00 Symmetry B1 KE= 5.113145505938D+01 Symmetry B2 KE= 1.400479512296D+02 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.061194605 0.000000000 0.035330722 2 9 0.005251429 0.000000000 -0.113355166 3 9 -0.095542739 0.000000000 0.061225454 4 17 0.029096705 0.000000000 0.016798990 ------------------------------------------------------------------- Cartesian Forces: Max 0.113355166 RMS 0.051539472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113355166 RMS 0.062082087 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 R3 A1 A2 R1 0.30367 R2 0.00000 0.30367 R3 0.00000 0.00000 0.26921 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00370 ITU= 0 Eigenvalues --- 0.00370 0.25000 0.25000 0.26921 0.30367 Eigenvalues --- 0.30367 RFO step: Lambda=-7.21576316D-02 EMin= 3.70257075D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.11006280 RMS(Int)= 0.00333905 Iteration 2 RMS(Cart)= 0.00290116 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.73D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.11336 0.00000 -0.20592 -0.20592 2.66647 R2 2.87238 -0.11336 0.00000 -0.20592 -0.20592 2.66647 R3 3.38261 -0.03360 0.00000 -0.06719 -0.06719 3.31542 A1 2.09440 -0.01006 0.00000 -0.02131 -0.02131 2.07308 A2 2.09440 0.00503 0.00000 0.01066 0.01066 2.10505 A3 2.09440 0.00503 0.00000 0.01066 0.01066 2.10505 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.113355 0.000450 NO RMS Force 0.062082 0.000300 NO Maximum Displacement 0.194860 0.001800 NO RMS Displacement 0.112788 0.001200 NO Predicted change in Energy=-3.569370D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.010273 0.000000 0.005931 2 9 0 0.025308 0.000000 1.416884 3 9 0 1.239712 0.000000 -0.686525 4 17 0 -1.509119 0.000000 -0.871290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.411033 0.000000 3 F 1.411033 2.428808 0.000000 4 Cl 1.754442 2.755033 2.755033 0.000000 Stoichiometry BClF2 Framework group C2V[C2(BCl),SGV(F2)] Deg. of freedom 3 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 5 0 0.000000 0.000000 -0.422314 2 9 0 0.000000 1.214404 -1.140811 3 9 0 0.000000 -1.214404 -1.140811 4 17 0 0.000000 0.000000 1.332128 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0186952 4.4548302 2.9819037 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 135.8136645726 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 64 RedAO= T EigKep= 6.06D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/254197/Gau-7571.chk" 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 (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3087742. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -684.875560009 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0050 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.049726027 0.000000000 0.028709335 2 9 0.001834062 0.000000000 -0.070749478 3 9 -0.060353814 0.000000000 0.036963084 4 17 0.008793725 0.000000000 0.005077059 ------------------------------------------------------------------- Cartesian Forces: Max 0.070749478 RMS 0.033438644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070725920 RMS 0.038058527 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= -4.08D-02 DEPred=-3.57D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25372 R2 -0.04995 0.25372 R3 0.01009 0.01009 0.28562 A1 -0.00023 -0.00023 0.00307 0.25050 A2 0.00011 0.00011 -0.00154 -0.00025 0.25012 A3 0.00011 0.00011 -0.00154 -0.00025 0.00012 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25012 D1 0.00000 0.00370 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.20133 0.25000 0.25041 0.28838 Eigenvalues --- 0.30367 RFO step: Lambda=-1.61709723D-03 EMin= 3.70257075D-03 Quartic linear search produced a step of 0.85980. Iteration 1 RMS(Cart)= 0.09887354 RMS(Int)= 0.00023463 Iteration 2 RMS(Cart)= 0.00026351 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.26D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66647 -0.07073 -0.17705 -0.02056 -0.19760 2.46886 R2 2.66647 -0.07073 -0.17705 -0.02056 -0.19760 2.46886 R3 3.31542 -0.01015 -0.05777 0.07080 0.01302 3.32844 A1 2.07308 -0.00460 -0.01832 0.01199 -0.00633 2.06675 A2 2.10505 0.00230 0.00916 -0.00600 0.00316 2.10822 A3 2.10505 0.00230 0.00916 -0.00600 0.00316 2.10822 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.070726 0.000450 NO RMS Force 0.038059 0.000300 NO Maximum Displacement 0.172584 0.001800 NO RMS Displacement 0.098787 0.001200 NO Predicted change in Energy=-1.992768D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.033281 0.000000 0.019215 2 9 0 0.051336 0.000000 1.325557 3 9 0 1.173634 0.000000 -0.618320 4 17 0 -1.492078 0.000000 -0.861452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.306467 0.000000 3 F 1.306467 2.244596 0.000000 4 Cl 1.761334 2.676777 2.676777 0.000000 Stoichiometry BClF2 Framework group C2V[C2(BCl),SGV(F2)] Deg. of freedom 3 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 5 0 0.000000 0.000000 -0.447604 2 9 0 0.000000 1.122298 -1.116411 3 9 0 0.000000 -1.122298 -1.116411 4 17 0 0.000000 0.000000 1.313730 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5597544 4.5988472 3.2036396 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 141.5814838772 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 64 RedAO= T EigKep= 5.29D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/254197/Gau-7571.chk" 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 (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3087742. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -684.889330087 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0043 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.005925913 0.000000000 -0.003421327 2 9 -0.002717772 0.000000000 0.009489515 3 9 0.006859275 0.000000000 -0.007098417 4 17 0.001784409 0.000000000 0.001030229 ------------------------------------------------------------------- Cartesian Forces: Max 0.009489515 RMS 0.004527156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009451050 RMS 0.005553184 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.38D-02 DEPred=-1.99D-02 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 8.4853D-01 8.3959D-01 Trust test= 6.91D-01 RLast= 2.80D-01 DXMaxT set to 8.40D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.35522 R2 0.05155 0.35522 R3 0.02983 0.02983 0.28855 A1 0.01964 0.01964 0.00674 0.25351 A2 -0.00982 -0.00982 -0.00337 -0.00176 0.25088 A3 -0.00982 -0.00982 -0.00337 -0.00176 0.00088 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25088 D1 0.00000 0.00370 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.24797 0.25000 0.27527 0.30367 Eigenvalues --- 0.42736 RFO step: Lambda=-1.10984207D-04 EMin= 3.70257075D-03 Quartic linear search produced a step of -0.09151. Iteration 1 RMS(Cart)= 0.01441978 RMS(Int)= 0.00006472 Iteration 2 RMS(Cart)= 0.00005908 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.07D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46886 0.00945 0.01808 -0.00083 0.01725 2.48611 R2 2.46886 0.00945 0.01808 -0.00083 0.01725 2.48611 R3 3.32844 -0.00206 -0.00119 -0.00954 -0.01073 3.31771 A1 2.06675 0.00469 0.00058 0.01512 0.01570 2.08246 A2 2.10822 -0.00234 -0.00029 -0.00756 -0.00785 2.10036 A3 2.10822 -0.00234 -0.00029 -0.00756 -0.00785 2.10036 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009451 0.000450 NO RMS Force 0.005553 0.000300 NO Maximum Displacement 0.024765 0.001800 NO RMS Displacement 0.014443 0.001200 NO Predicted change in Energy=-2.705357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.033879 0.000000 0.019560 2 9 0 0.041732 0.000000 1.335132 3 9 0 1.177124 0.000000 -0.631425 4 17 0 -1.486563 0.000000 -0.858268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.315595 0.000000 3 F 1.315595 2.270784 0.000000 4 Cl 1.755656 2.673329 2.673329 0.000000 Stoichiometry BClF2 Framework group C2V[C2(BCl),SGV(F2)] Deg. of freedom 3 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 5 0 0.000000 0.000000 -0.447090 2 9 0 0.000000 1.135392 -1.111676 3 9 0 0.000000 -1.135392 -1.111676 4 17 0 0.000000 0.000000 1.308566 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3175897 4.6359391 3.1986910 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 141.2689245982 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 64 RedAO= T EigKep= 5.31D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/254197/Gau-7571.chk" 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 (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=3087742. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -684.889557328 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0044 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000500838 0.000000000 0.000289159 2 9 -0.000143565 0.000000000 -0.000074054 3 9 -0.000135915 0.000000000 -0.000087304 4 17 -0.000221358 0.000000000 -0.000127801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500838 RMS 0.000194074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255603 RMS 0.000151638 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.27D-04 DEPred=-2.71D-04 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 1.4120D+00 9.8595D-02 Trust test= 8.40D-01 RLast= 3.29D-02 DXMaxT set to 8.40D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41618 R2 0.11252 0.41618 R3 0.01848 0.01848 0.29147 A1 0.02564 0.02564 0.00738 0.23813 A2 -0.01282 -0.01282 -0.00369 0.00593 0.24703 A3 -0.01282 -0.01282 -0.00369 0.00593 -0.00297 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24703 D1 0.00000 0.00370 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.22527 0.25000 0.28890 0.30367 Eigenvalues --- 0.53820 RFO step: Lambda=-6.32338876D-07 EMin= 3.70257075D-03 Quartic linear search produced a step of 0.00058. Iteration 1 RMS(Cart)= 0.00045352 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.22D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48611 -0.00007 0.00001 -0.00026 -0.00025 2.48587 R2 2.48611 -0.00007 0.00001 -0.00026 -0.00025 2.48587 R3 3.31771 0.00026 -0.00001 0.00087 0.00087 3.31858 A1 2.08246 0.00024 0.00001 0.00104 0.00105 2.08351 A2 2.10036 -0.00012 0.00000 -0.00052 -0.00052 2.09984 A3 2.10036 -0.00012 0.00000 -0.00052 -0.00052 2.09984 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.000730 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-3.161992D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3156 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3156 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.7557 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 119.316 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 120.342 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 120.342 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.033879 0.000000 0.019560 2 9 0 0.041732 0.000000 1.335132 3 9 0 1.177124 0.000000 -0.631425 4 17 0 -1.486563 0.000000 -0.858268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.315595 0.000000 3 F 1.315595 2.270784 0.000000 4 Cl 1.755656 2.673329 2.673329 0.000000 Stoichiometry BClF2 Framework group C2V[C2(BCl),SGV(F2)] Deg. of freedom 3 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 5 0 0.000000 0.000000 -0.447090 2 9 0 0.000000 1.135392 -1.111676 3 9 0 0.000000 -1.135392 -1.111676 4 17 0 0.000000 0.000000 1.308566 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3175897 4.6359391 3.1986910 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.56452 -24.73995 -24.73995 -9.48339 -7.24494 Alpha occ. eigenvalues -- -7.23921 -7.23764 -6.91874 -1.25965 -1.23232 Alpha occ. eigenvalues -- -0.86142 -0.59593 -0.55652 -0.52101 -0.51246 Alpha occ. eigenvalues -- -0.45309 -0.44205 -0.42070 -0.35779 -0.34406 Alpha virt. eigenvalues -- -0.00372 0.06829 0.18623 0.19855 0.33140 Alpha virt. eigenvalues -- 0.36826 0.42514 0.43539 0.45976 0.48684 Alpha virt. eigenvalues -- 0.52141 0.64953 0.76911 0.83907 0.83951 Alpha virt. eigenvalues -- 0.85952 1.02246 1.06401 1.10964 1.14252 Alpha virt. eigenvalues -- 1.27588 1.30220 1.30344 1.34596 1.36813 Alpha virt. eigenvalues -- 1.55594 1.61729 1.64700 1.77743 1.79973 Alpha virt. eigenvalues -- 1.80183 1.83356 1.88297 1.95320 2.26107 Alpha virt. eigenvalues -- 2.27715 2.40758 2.77566 3.00930 3.25361 Alpha virt. eigenvalues -- 3.38357 4.17123 4.43335 4.53164 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.323477 0.430335 0.430335 0.309235 2 F 0.430335 8.819594 -0.022492 -0.046410 3 F 0.430335 -0.022492 8.819594 -0.046410 4 Cl 0.309235 -0.046410 -0.046410 16.928148 Mulliken charges: 1 1 B 0.506618 2 F -0.181027 3 F -0.181027 4 Cl -0.144563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.506618 2 F -0.181027 3 F -0.181027 4 Cl -0.144563 Electronic spatial extent (au): = 331.4558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1784 Tot= 0.1784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.6829 YY= -28.8430 ZZ= -28.3718 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9497 YY= -1.2104 ZZ= -0.7392 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.0112 XYY= 0.0000 XXY= 0.0000 XXZ= -4.8516 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3922 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7423 YYYY= -96.9857 ZZZZ= -219.7769 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.7795 XXZZ= -41.5638 YYZZ= -55.9810 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.412689245982D+02 E-N=-1.910067280575D+03 KE= 6.819016394699D+02 Symmetry A1 KE= 4.839520641931D+02 Symmetry A2 KE= 6.501150025998D+00 Symmetry B1 KE= 5.094827988184D+01 Symmetry B2 KE= 1.405001453689D+02 B after Tr= -0.017644 0.000000 -0.010187 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: B F,1,B1 F,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Variables: B1=1.31559524 B2=1.31559524 B3=1.75565564 A1=119.31600524 A2=120.34199738 D1=180. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\B1Cl1F2\BESSELMAN\12-Apr-201 8\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\BF2Cl\\0,1\B,0.0338 794632,0.,0.0195603172\F,0.0417321787,0.,1.335132121\F,1.1771244235,0. ,-0.6314249336\Cl,-1.4865629244,0.,-0.8582675046\\Version=EM64L-G09Rev D.01\State=1-A1\HF=-684.8895573\RMSD=8.201e-09\RMSF=1.941e-04\Dipole=0 .0607833,0.,0.0350933\Quadrupole=-0.637183,1.4495231,-0.8123401,0.,0.1 516905,0.\PG=C02V [C2(B1Cl1),SGV(F2)]\\@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 57.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 16:54:28 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/254197/Gau-7571.chk" ----- BF2Cl ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,0.0338794632,0.,0.0195603172 F,0,0.0417321787,0.,1.335132121 F,0,1.1771244235,0.,-0.6314249336 Cl,0,-1.4865629244,0.,-0.8582675046 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3156 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3156 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7557 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.316 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.342 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.342 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.033879 0.000000 0.019560 2 9 0 0.041732 0.000000 1.335132 3 9 0 1.177124 0.000000 -0.631425 4 17 0 -1.486563 0.000000 -0.858268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.315595 0.000000 3 F 1.315595 2.270784 0.000000 4 Cl 1.755656 2.673329 2.673329 0.000000 Stoichiometry BClF2 Framework group C2V[C2(BCl),SGV(F2)] Deg. of freedom 3 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 5 0 0.000000 0.000000 -0.447090 2 9 0 0.000000 1.135392 -1.111676 3 9 0 0.000000 -1.135392 -1.111676 4 17 0 0.000000 0.000000 1.308566 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3175897 4.6359391 3.1986910 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 141.2689245982 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 64 RedAO= T EigKep= 5.31D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/254197/Gau-7571.chk" 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 (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3087742. 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(RB3LYP) = -684.889557328 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 64 NOA= 20 NOB= 20 NVA= 44 NVB= 44 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3055700. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.33D-15 8.33D-09 XBig12= 1.96D+01 2.77D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.33D-15 8.33D-09 XBig12= 2.52D+00 5.50D-01. 12 vectors produced by pass 2 Test12= 7.33D-15 8.33D-09 XBig12= 5.13D-02 6.63D-02. 12 vectors produced by pass 3 Test12= 7.33D-15 8.33D-09 XBig12= 1.19D-03 1.23D-02. 12 vectors produced by pass 4 Test12= 7.33D-15 8.33D-09 XBig12= 3.42D-06 7.95D-04. 11 vectors produced by pass 5 Test12= 7.33D-15 8.33D-09 XBig12= 1.00D-08 2.74D-05. 4 vectors produced by pass 6 Test12= 7.33D-15 8.33D-09 XBig12= 2.09D-11 1.10D-06. 1 vectors produced by pass 7 Test12= 7.33D-15 8.33D-09 XBig12= 1.59D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 76 with 12 vectors. Isotropic polarizability for W= 0.000000 19.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.56452 -24.73995 -24.73995 -9.48339 -7.24494 Alpha occ. eigenvalues -- -7.23921 -7.23764 -6.91874 -1.25965 -1.23232 Alpha occ. eigenvalues -- -0.86142 -0.59593 -0.55652 -0.52101 -0.51246 Alpha occ. eigenvalues -- -0.45309 -0.44205 -0.42070 -0.35779 -0.34406 Alpha virt. eigenvalues -- -0.00372 0.06829 0.18623 0.19855 0.33140 Alpha virt. eigenvalues -- 0.36826 0.42514 0.43539 0.45976 0.48684 Alpha virt. eigenvalues -- 0.52141 0.64953 0.76911 0.83907 0.83951 Alpha virt. eigenvalues -- 0.85952 1.02246 1.06401 1.10964 1.14252 Alpha virt. eigenvalues -- 1.27588 1.30220 1.30344 1.34596 1.36813 Alpha virt. eigenvalues -- 1.55594 1.61729 1.64700 1.77743 1.79973 Alpha virt. eigenvalues -- 1.80183 1.83356 1.88297 1.95320 2.26107 Alpha virt. eigenvalues -- 2.27715 2.40758 2.77566 3.00930 3.25361 Alpha virt. eigenvalues -- 3.38357 4.17123 4.43335 4.53164 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.323477 0.430335 0.430335 0.309235 2 F 0.430335 8.819594 -0.022492 -0.046410 3 F 0.430335 -0.022492 8.819594 -0.046410 4 Cl 0.309235 -0.046410 -0.046410 16.928148 Mulliken charges: 1 1 B 0.506618 2 F -0.181027 3 F -0.181027 4 Cl -0.144563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.506618 2 F -0.181027 3 F -0.181027 4 Cl -0.144563 APT charges: 1 1 B 1.534775 2 F -0.559469 3 F -0.559469 4 Cl -0.415838 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.534775 2 F -0.559469 3 F -0.559469 4 Cl -0.415838 Electronic spatial extent (au): = 331.4558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1784 Tot= 0.1784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.6829 YY= -28.8430 ZZ= -28.3718 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9497 YY= -1.2104 ZZ= -0.7392 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.0112 XYY= 0.0000 XXY= 0.0000 XXZ= -4.8516 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3922 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7423 YYYY= -96.9857 ZZZZ= -219.7769 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.7795 XXZZ= -41.5638 YYZZ= -55.9810 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.412689245982D+02 E-N=-1.910067278452D+03 KE= 6.819016385064D+02 Symmetry A1 KE= 4.839520638354D+02 Symmetry A2 KE= 6.501149953661D+00 Symmetry B1 KE= 5.094827968777D+01 Symmetry B2 KE= 1.405001450296D+02 Exact polarizability: 13.232 0.000 17.486 0.000 0.000 28.071 Approx polarizability: 17.831 0.000 24.555 0.000 0.000 39.912 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -19.1429 -9.1767 -0.0018 -0.0014 -0.0008 2.6106 Low frequencies --- 343.1361 424.2579 595.0199 Diagonal vibrational polarizability: 3.8429000 4.6815693 11.2172045 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2 A1 B1 Frequencies -- 343.1359 424.2579 595.0199 Red. masses -- 19.0584 22.6446 11.8168 Frc consts -- 1.3221 2.4015 2.4650 IR Inten -- 3.3975 4.6582 50.5579 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.45 0.00 0.00 0.00 -0.14 0.96 0.00 0.00 2 9 0.00 -0.17 0.56 0.00 0.37 0.49 -0.20 0.00 0.00 3 9 0.00 -0.17 -0.56 0.00 -0.37 0.49 -0.20 0.00 0.00 4 17 0.00 0.33 0.00 0.00 0.00 -0.49 -0.08 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 691.0919 1243.9609 1470.0406 Red. masses -- 18.4414 12.7095 12.3742 Frc consts -- 5.1894 11.5875 15.7552 IR Inten -- 41.1885 471.5108 313.5808 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.53 0.00 0.00 0.89 0.00 0.91 0.00 2 9 0.00 0.53 -0.15 0.00 0.25 -0.19 0.00 -0.26 0.14 3 9 0.00 -0.53 -0.15 0.00 -0.25 -0.19 0.00 -0.26 -0.14 4 17 0.00 0.00 0.32 0.00 0.00 -0.08 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 83.97496 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 174.918878 389.293549 564.212427 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.49517 0.22249 0.15351 Rotational constants (GHZ): 10.31759 4.63594 3.19869 Zero-point vibrational energy 28516.0 (Joules/Mol) 6.81549 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 493.70 610.41 856.10 994.33 1789.78 (Kelvin) 2115.06 Zero-point correction= 0.010861 (Hartree/Particle) Thermal correction to Energy= 0.014648 Thermal correction to Enthalpy= 0.015592 Thermal correction to Gibbs Free Energy= -0.015707 Sum of electronic and zero-point Energies= -684.878696 Sum of electronic and thermal Energies= -684.874910 Sum of electronic and thermal Enthalpies= -684.873965 Sum of electronic and thermal Free Energies= -684.905264 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.192 11.118 65.873 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.197 Rotational 0.889 2.981 23.778 Vibrational 7.414 5.156 2.898 Vibration 1 0.722 1.589 1.198 Vibration 2 0.786 1.417 0.878 Vibration 3 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.167696D+08 7.224522 16.635076 Total V=0 0.166076D+13 12.220307 28.138297 Vib (Bot) 0.158033D-04 -4.801253 -11.055294 Vib (Bot) 1 0.540066D+00 -0.267554 -0.616065 Vib (Bot) 2 0.412524D+00 -0.384551 -0.885462 Vib (Bot) 3 0.252234D+00 -0.598197 -1.377399 Vib (V=0) 0.156507D+01 0.194532 0.447928 Vib (V=0) 1 0.123598D+01 0.092012 0.211866 Vib (V=0) 2 0.114821D+01 0.060021 0.138204 Vib (V=0) 3 0.106002D+01 0.025314 0.058287 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302468D+08 7.480680 17.224902 Rotational 0.350828D+05 4.545095 10.465467 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000500828 0.000000000 0.000289153 2 9 -0.000143564 0.000000000 -0.000074064 3 9 -0.000135924 0.000000000 -0.000087298 4 17 -0.000221340 0.000000000 -0.000127791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500828 RMS 0.000194069 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000255581 RMS 0.000151634 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48021 R2 0.04235 0.48021 R3 0.03177 0.03177 0.24843 A1 0.02299 0.02299 -0.03310 0.13548 A2 0.00821 -0.03120 0.01655 -0.06774 0.11873 A3 -0.03120 0.00821 0.01655 -0.06774 -0.05099 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.11873 D1 0.00000 0.07593 ITU= 0 Eigenvalues --- 0.07593 0.16406 0.17007 0.27104 0.44353 Eigenvalues --- 0.53309 Angle between quadratic step and forces= 5.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064266 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.03D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48611 -0.00007 0.00000 -0.00033 -0.00033 2.48579 R2 2.48611 -0.00007 0.00000 -0.00033 -0.00033 2.48579 R3 3.31771 0.00026 0.00000 0.00141 0.00141 3.31911 A1 2.08246 0.00024 0.00000 0.00147 0.00147 2.08393 A2 2.10036 -0.00012 0.00000 -0.00074 -0.00074 2.09963 A3 2.10036 -0.00012 0.00000 -0.00074 -0.00074 2.09963 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.001059 0.001800 YES RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-4.656027D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3156 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3156 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.7557 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 119.316 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 120.342 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 120.342 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\B1Cl1F2\BESSELMAN\12-Apr-201 8\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\BF2Cl\\0,1\B,0.0338794632,0.,0.0195603172\F,0.0417321787,0.,1.335 132121\F,1.1771244235,0.,-0.6314249336\Cl,-1.4865629244,0.,-0.85826750 46\\Version=EM64L-G09RevD.01\State=1-A1\HF=-684.8895573\RMSD=1.984e-09 \RMSF=1.941e-04\ZeroPoint=0.0108612\Thermal=0.0146478\Dipole=0.0607836 ,0.,0.0350934\DipoleDeriv=2.0870667,0.,0.232214,0.,0.6983292,0.,0.2322 14,0.,1.8189291,-0.4349028,0.,-0.1122178,0.,-0.2456287,0.,-0.16239,0., -0.9978742,-0.97604,0.,0.1500358,0.,-0.2456287,0.,0.200208,0.,-0.45673 7,-0.676124,0.,-0.270032,0.,-0.2070717,0.,-0.270032,0.,-0.3643179\Pola r=25.4246657,0.,13.232464,4.5832523,0.,20.1323818\PG=C02V [C2(B1Cl1),S GV(F2)]\NImag=0\\0.52788294,0.,0.12539605,-0.08209523,0.,0.62267834,-0 .05468969,0.,-0.01003012,0.06288584,0.,-0.04551377,0.,0.,0.01649061,-0 .00098117,0.,-0.41411036,-0.00351133,0.,0.48026367,-0.32902323,0.,0.15 740537,-0.00111178,0.,0.02602100,0.37287831,0.,-0.04551377,0.,0.,0.016 55116,0.,0.,0.01649061,0.14835642,0.,-0.13977683,0.04159352,0.,-0.0401 4905,-0.18248557,0.,0.17027120,-0.14417002,0.,-0.06528001,-0.00708437, 0.,-0.02152850,-0.04274330,0.,-0.00746437,0.19399768,0.,-0.03436851,0. ,0.,0.01247200,0.,0.,0.01247200,0.,0.,0.00942451,-0.06528001,0.,-0.068 79115,-0.02805206,0.,-0.02600426,-0.00094080,0.,0.00965467,0.09427288, 0.,0.08514074\\-0.00050083,0.,-0.00028915,0.00014356,0.,0.00007406,0.0 0013592,0.,0.00008730,0.00022134,0.,0.00012779\\\@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 0 minutes 30.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 16:54:31 2018.