Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254195/Gau-6969.inp" -scrdir="/scratch/webmo-13362/254195/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6970. 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; ---- BCl3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 1.79 B2 1.79 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) 1.79 estimate D2E/DX2 ! ! R2 R(1,3) 1.79 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 17 0 0.000000 0.000000 1.790000 3 17 0 1.550185 0.000000 -0.895000 4 17 0 -1.550185 0.000000 -0.895000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.790000 0.000000 3 Cl 1.790000 3.100371 0.000000 4 Cl 1.790000 3.100371 3.100371 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 1.790000 0.000000 3 17 0 1.550185 -0.895000 0.000000 4 17 0 -1.550185 -0.895000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0070351 3.0070351 1.5035175 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 223.3667886646 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 72 RedAO= T EigKep= 1.67D-02 NBF= 32 7 21 12 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 21 12 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 (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (A2') (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (E") (E") (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=4412999. 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) = -1405.56059279 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (E") (E") (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.57480-101.57480-101.57480 -9.49242 -9.49242 Alpha occ. eigenvalues -- -9.49239 -7.25416 -7.25416 -7.25416 -7.24844 Alpha occ. eigenvalues -- -7.24844 -7.24843 -7.24653 -7.24652 -7.24652 Alpha occ. eigenvalues -- -6.92457 -0.89214 -0.84866 -0.84866 -0.53374 Alpha occ. eigenvalues -- -0.45655 -0.45655 -0.40782 -0.35570 -0.35570 Alpha occ. eigenvalues -- -0.35006 -0.35006 -0.32542 Alpha virt. eigenvalues -- -0.07613 0.01354 0.08536 0.08536 0.27660 Alpha virt. eigenvalues -- 0.34164 0.34164 0.37398 0.38976 0.38976 Alpha virt. eigenvalues -- 0.40111 0.42316 0.42316 0.45339 0.45339 Alpha virt. eigenvalues -- 0.48355 0.50983 0.62006 0.62006 0.63731 Alpha virt. eigenvalues -- 0.70600 0.70600 0.83910 0.84020 0.84020 Alpha virt. eigenvalues -- 0.84088 0.84088 0.85409 0.86656 0.96039 Alpha virt. eigenvalues -- 0.96039 0.96205 1.01227 1.17975 1.17975 Alpha virt. eigenvalues -- 1.39983 1.39983 1.68699 1.77893 1.77893 Alpha virt. eigenvalues -- 3.31745 4.22129 4.25916 4.25916 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.809912 0.353508 0.353508 0.353508 2 Cl 0.353508 16.833805 -0.072063 -0.072063 3 Cl 0.353508 -0.072063 16.833805 -0.072063 4 Cl 0.353508 -0.072063 -0.072063 16.833805 Mulliken charges: 1 1 B 0.129563 2 Cl -0.043188 3 Cl -0.043188 4 Cl -0.043188 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.129563 2 Cl -0.043188 3 Cl -0.043188 4 Cl -0.043188 Electronic spatial extent (au): = 679.7365 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= -43.6108 YY= -43.6108 ZZ= -42.1600 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4836 YY= -0.4836 ZZ= 0.9672 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.9568 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.9568 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.5058 YYYY= -389.5058 ZZZZ= -46.5627 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -129.8353 XXZZ= -75.7679 YYZZ= -75.7679 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.233667886646D+02 E-N=-3.784825565911D+03 KE= 1.400931345863D+03 Symmetry A1 KE= 8.039272125785D+02 Symmetry A2 KE= 4.584573364798D+01 Symmetry B1 KE= 4.605627543792D+02 Symmetry B2 KE= 9.059564525700D+01 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 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.018921750 3 17 -0.016386716 0.000000000 0.009460875 4 17 0.016386716 0.000000000 0.009460875 ------------------------------------------------------------------- Cartesian Forces: Max 0.018921750 RMS 0.009460875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018921750 RMS 0.012387193 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 0.26921 R2 0.00000 0.26921 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 0.26921 Eigenvalues --- 0.26921 RFO step: Lambda=-3.93244384D-03 EMin= 3.70257075D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04535149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.28D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38261 -0.01892 0.00000 -0.06928 -0.06928 3.31333 R2 3.38261 -0.01892 0.00000 -0.06928 -0.06928 3.31333 R3 3.38261 -0.01892 0.00000 -0.06928 -0.06928 3.31333 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018922 0.000450 NO RMS Force 0.012387 0.000300 NO Maximum Displacement 0.069276 0.001800 NO RMS Displacement 0.045351 0.001200 NO Predicted change in Energy=-1.994530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 0.000000 0.000000 1.753341 3 17 0 1.518438 0.000000 -0.876670 4 17 0 -1.518438 0.000000 -0.876670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.753341 0.000000 3 Cl 1.753341 3.036876 0.000000 4 Cl 1.753341 3.036876 3.036876 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 1.753341 0.000000 3 17 0 1.518438 -0.876670 0.000000 4 17 0 -1.518438 -0.876670 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1340924 3.1340924 1.5670462 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 228.0369656955 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 72 RedAO= T EigKep= 1.47D-02 NBF= 32 7 21 12 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 21 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/254195/Gau-6970.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 (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) 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=4412999. 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) = -1405.56265259 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0032 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 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.000335412 3 17 -0.000290475 0.000000000 0.000167706 4 17 0.000290475 0.000000000 0.000167706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335412 RMS 0.000167706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335412 RMS 0.000219578 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-1.99D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.5997D-01 Trust test= 1.03D+00 RLast= 1.20D-01 DXMaxT set to 3.60D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26890 R2 -0.00030 0.26890 R3 -0.00030 -0.00030 0.26890 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= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.25000 0.25000 0.26830 0.26921 Eigenvalues --- 0.26921 RFO step: Lambda= 0.00000000D+00 EMin= 3.70257075D-03 Quartic linear search produced a step of 0.01649. Iteration 1 RMS(Cart)= 0.00074797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.89D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31333 -0.00034 -0.00114 0.00000 -0.00114 3.31219 R2 3.31333 -0.00034 -0.00114 0.00000 -0.00114 3.31219 R3 3.31333 -0.00034 -0.00114 0.00000 -0.00114 3.31219 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000220 0.000300 YES Maximum Displacement 0.001143 0.001800 YES RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-6.243154D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7533 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.7533 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.7533 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! 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 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.753341 3 17 0 1.518438 0.000000 -0.876670 4 17 0 -1.518438 0.000000 -0.876670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.753341 0.000000 3 Cl 1.753341 3.036876 0.000000 4 Cl 1.753341 3.036876 3.036876 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 1.753341 0.000000 3 17 0 1.518438 -0.876670 0.000000 4 17 0 -1.518438 -0.876670 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1340924 3.1340924 1.5670462 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1') (E') (E') (E") (E") (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.57230-101.57230-101.57230 -9.49078 -9.49078 Alpha occ. eigenvalues -- -9.49076 -7.25232 -7.25231 -7.25231 -7.24685 Alpha occ. eigenvalues -- -7.24685 -7.24685 -7.24485 -7.24485 -7.24485 Alpha occ. eigenvalues -- -6.91266 -0.89932 -0.85110 -0.85110 -0.53436 Alpha occ. eigenvalues -- -0.46048 -0.46048 -0.41311 -0.35587 -0.35587 Alpha occ. eigenvalues -- -0.35000 -0.35000 -0.32291 Alpha virt. eigenvalues -- -0.06884 0.03348 0.09688 0.09688 0.27241 Alpha virt. eigenvalues -- 0.34133 0.34133 0.37334 0.38654 0.38654 Alpha virt. eigenvalues -- 0.40640 0.42524 0.42524 0.45385 0.45385 Alpha virt. eigenvalues -- 0.48851 0.50637 0.63065 0.63780 0.63780 Alpha virt. eigenvalues -- 0.69818 0.69818 0.83895 0.84043 0.84043 Alpha virt. eigenvalues -- 0.84192 0.84192 0.86048 0.87456 0.97071 Alpha virt. eigenvalues -- 0.97431 0.97431 1.03832 1.20130 1.20130 Alpha virt. eigenvalues -- 1.42581 1.42581 1.70842 1.81834 1.81834 Alpha virt. eigenvalues -- 3.34337 4.22522 4.26993 4.26993 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.813527 0.363069 0.363069 0.363069 2 Cl 0.363069 16.831791 -0.081219 -0.081219 3 Cl 0.363069 -0.081219 16.831791 -0.081219 4 Cl 0.363069 -0.081219 -0.081219 16.831791 Mulliken charges: 1 1 B 0.097265 2 Cl -0.032422 3 Cl -0.032422 4 Cl -0.032422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.097265 2 Cl -0.032422 3 Cl -0.032422 4 Cl -0.032422 Electronic spatial extent (au): = 655.6500 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= -43.4126 YY= -43.4126 ZZ= -41.9788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4779 YY= -0.4779 ZZ= 0.9558 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.8233 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.8233 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -375.1935 YYYY= -375.1935 ZZZZ= -46.1621 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.0645 XXZZ= -73.0554 YYZZ= -73.0554 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.280369656955D+02 E-N=-3.794358286710D+03 KE= 1.401109484060D+03 Symmetry A1 KE= 8.040294366619D+02 Symmetry A2 KE= 4.585664102248D+01 Symmetry B1 KE= 4.606475824621D+02 Symmetry B2 KE= 9.057582391357D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: B Cl,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Variables: B1=1.75334096 B2=1.75334096 B3=1.75334096 A1=120. A2=120. D1=180. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\B1Cl3\BESSELMAN\12-Apr-2018\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\BCl3\\0,1\B,0.,0.,0.\ Cl,0.,0.,1.7533409572\Cl,1.5184378104,0.,-0.8766704786\Cl,-1.518437810 4,0.,-0.8766704786\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-1405.5626 526\RMSD=7.782e-09\RMSF=1.677e-04\Dipole=0.,0.,0.\Quadrupole=-0.355320 7,0.7106414,-0.3553207,0.,0.,0.\PG=D03H [O(B1),3C2(Cl1)]\\@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 32.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 16:53:49 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-13362/254195/Gau-6970.chk" ---- BCl3 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,0.,0.,0. Cl,0,0.,0.,1.7533409572 Cl,0,1.5184378104,0.,-0.8766704786 Cl,0,-1.5184378104,0.,-0.8766704786 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7533 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7533 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7533 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 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 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.753341 3 17 0 1.518438 0.000000 -0.876670 4 17 0 -1.518438 0.000000 -0.876670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.753341 0.000000 3 Cl 1.753341 3.036876 0.000000 4 Cl 1.753341 3.036876 3.036876 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 1.753341 0.000000 3 17 0 1.518438 -0.876670 0.000000 4 17 0 -1.518438 -0.876670 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1340924 3.1340924 1.5670462 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 228.0369656955 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 72 RedAO= T EigKep= 1.47D-02 NBF= 32 7 21 12 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 21 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/254195/Gau-6970.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 (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1') (E') (E') (E") (E") (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') Keep R1 ints in memory in symmetry-blocked form, NReq=4412999. 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) = -1405.56265259 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 72 NOA= 28 NOB= 28 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=4379282. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.37D-14 1.11D-08 XBig12= 4.31D+01 4.41D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.37D-14 1.11D-08 XBig12= 5.12D+00 6.33D-01. 9 vectors produced by pass 2 Test12= 1.37D-14 1.11D-08 XBig12= 1.82D-01 1.32D-01. 9 vectors produced by pass 3 Test12= 1.37D-14 1.11D-08 XBig12= 5.04D-03 1.90D-02. 9 vectors produced by pass 4 Test12= 1.37D-14 1.11D-08 XBig12= 3.02D-05 1.42D-03. 8 vectors produced by pass 5 Test12= 1.37D-14 1.11D-08 XBig12= 1.82D-07 1.28D-04. 5 vectors produced by pass 6 Test12= 1.37D-14 1.11D-08 XBig12= 2.83D-10 5.61D-06. 3 vectors produced by pass 7 Test12= 1.37D-14 1.11D-08 XBig12= 2.25D-13 1.13D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 40.29 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 (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1') (E') (E') (E") (E") (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.57230-101.57230-101.57230 -9.49078 -9.49078 Alpha occ. eigenvalues -- -9.49076 -7.25232 -7.25231 -7.25231 -7.24685 Alpha occ. eigenvalues -- -7.24685 -7.24685 -7.24485 -7.24485 -7.24485 Alpha occ. eigenvalues -- -6.91266 -0.89932 -0.85110 -0.85110 -0.53436 Alpha occ. eigenvalues -- -0.46048 -0.46048 -0.41311 -0.35587 -0.35587 Alpha occ. eigenvalues -- -0.35000 -0.35000 -0.32291 Alpha virt. eigenvalues -- -0.06884 0.03348 0.09688 0.09688 0.27241 Alpha virt. eigenvalues -- 0.34133 0.34133 0.37334 0.38654 0.38654 Alpha virt. eigenvalues -- 0.40640 0.42524 0.42524 0.45385 0.45385 Alpha virt. eigenvalues -- 0.48851 0.50637 0.63065 0.63780 0.63780 Alpha virt. eigenvalues -- 0.69818 0.69818 0.83895 0.84043 0.84043 Alpha virt. eigenvalues -- 0.84192 0.84192 0.86048 0.87456 0.97071 Alpha virt. eigenvalues -- 0.97431 0.97431 1.03832 1.20130 1.20130 Alpha virt. eigenvalues -- 1.42581 1.42581 1.70842 1.81834 1.81834 Alpha virt. eigenvalues -- 3.34337 4.22522 4.26993 4.26993 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.813527 0.363069 0.363069 0.363069 2 Cl 0.363069 16.831791 -0.081219 -0.081219 3 Cl 0.363069 -0.081219 16.831791 -0.081219 4 Cl 0.363069 -0.081219 -0.081219 16.831791 Mulliken charges: 1 1 B 0.097265 2 Cl -0.032422 3 Cl -0.032422 4 Cl -0.032422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.097265 2 Cl -0.032422 3 Cl -0.032422 4 Cl -0.032422 APT charges: 1 1 B 1.385292 2 Cl -0.461723 3 Cl -0.461754 4 Cl -0.461754 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.385292 2 Cl -0.461723 3 Cl -0.461754 4 Cl -0.461754 Electronic spatial extent (au): = 655.6500 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= -43.4126 YY= -43.4126 ZZ= -41.9788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4779 YY= -0.4779 ZZ= 0.9558 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.8233 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.8233 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -375.1935 YYYY= -375.1935 ZZZZ= -46.1621 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.0645 XXZZ= -73.0554 YYZZ= -73.0554 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.280369656955D+02 E-N=-3.794358288615D+03 KE= 1.401109484980D+03 Symmetry A1 KE= 8.040294370798D+02 Symmetry A2 KE= 4.585664110905D+01 Symmetry B1 KE= 4.606475827667D+02 Symmetry B2 KE= 9.057582402441D+01 Exact polarizability: 49.824 0.000 49.824 0.000 0.000 21.236 Approx polarizability: 73.972 0.000 73.972 0.000 0.000 30.998 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 --- -0.0362 -0.0076 -0.0066 10.3898 10.3898 17.0268 Low frequencies --- 259.9481 259.9519 453.9844 Diagonal vibrational polarizability: 11.6353376 11.6324100 1.1586298 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 E' E' A2" Frequencies -- 259.9481 259.9519 453.9844 Red. masses -- 31.2398 31.2401 11.7756 Frc consts -- 1.2437 1.2438 1.4299 IR Inten -- 0.8051 0.8046 8.8735 Atom AN X Y Z X Y Z X Y Z 1 5 -0.39 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 0.98 2 17 0.57 0.00 0.00 0.00 -0.49 0.00 0.00 0.00 -0.10 3 17 -0.22 0.46 0.00 0.46 0.31 0.00 0.00 0.00 -0.10 4 17 -0.22 -0.46 0.00 -0.46 0.31 0.00 0.00 0.00 -0.10 4 5 6 A1' E' E' Frequencies -- 470.8753 948.2179 948.2414 Red. masses -- 34.9689 12.2688 12.2687 Frc consts -- 4.5682 6.4993 6.4996 IR Inten -- 0.0000 378.0303 377.9579 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.97 0.00 0.00 0.00 0.97 0.00 2 17 0.00 0.58 0.00 -0.02 0.00 0.00 0.00 -0.19 0.00 3 17 0.50 -0.29 0.00 -0.14 0.07 0.00 0.07 -0.06 0.00 4 17 -0.50 -0.29 0.00 -0.14 -0.07 0.00 -0.07 -0.06 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 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 115.91586 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 575.841733 575.841733 1151.683467 X 0.745775 0.666198 0.000000 Y -0.666198 0.745775 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15041 0.15041 0.07521 Rotational constants (GHZ): 3.13409 3.13409 1.56705 Zero-point vibrational energy 19984.9 (Joules/Mol) 4.77651 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 374.01 374.01 653.18 677.48 1364.27 (Kelvin) 1364.31 Zero-point correction= 0.007612 (Hartree/Particle) Thermal correction to Energy= 0.011987 Thermal correction to Enthalpy= 0.012931 Thermal correction to Gibbs Free Energy= -0.019905 Sum of electronic and zero-point Energies= -1405.555041 Sum of electronic and thermal Energies= -1405.550666 Sum of electronic and thermal Enthalpies= -1405.549722 Sum of electronic and thermal Free Energies= -1405.582557 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.522 12.995 69.108 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.158 Rotational 0.889 2.981 23.877 Vibrational 5.744 7.033 5.074 Vibration 1 0.668 1.746 1.662 Vibration 2 0.668 1.746 1.662 Vibration 3 0.812 1.352 0.784 Vibration 4 0.828 1.315 0.735 Q Log10(Q) Ln(Q) Total Bot 0.143069D+10 9.155545 21.081422 Total V=0 0.453679D+13 12.656749 29.143241 Vib (Bot) 0.791062D-03 -3.101789 -7.142134 Vib (Bot) 1 0.747213D+00 -0.126555 -0.291405 Vib (Bot) 2 0.747201D+00 -0.126562 -0.291421 Vib (Bot) 3 0.376514D+00 -0.424219 -0.976799 Vib (Bot) 4 0.357950D+00 -0.446178 -1.027362 Vib (V=0) 0.250850D+01 0.399415 0.919686 Vib (V=0) 1 0.139907D+01 0.145840 0.335808 Vib (V=0) 2 0.139906D+01 0.145836 0.335801 Vib (V=0) 3 0.112591D+01 0.051504 0.118591 Vib (V=0) 4 0.111492D+01 0.047244 0.108784 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.490534D+08 7.690670 17.708421 Rotational 0.368693D+05 4.566665 10.515134 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.000335415 3 17 -0.000290478 0.000000000 0.000167708 4 17 0.000290478 0.000000000 0.000167708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335415 RMS 0.000167708 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000335415 RMS 0.000219581 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 0.23935 R2 0.02703 0.23935 R3 0.02703 0.02704 0.23935 A1 0.01576 0.01576 -0.03152 0.12289 A2 0.01576 -0.03152 0.01576 -0.06145 0.12289 A3 -0.03152 0.01576 0.01576 -0.06145 -0.06145 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.12290 D1 0.00000 0.07082 ITU= 0 Eigenvalues --- 0.07082 0.14901 0.14902 0.24764 0.24764 Eigenvalues --- 0.29342 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31333 -0.00034 0.00000 -0.00114 -0.00114 3.31219 R2 3.31333 -0.00034 0.00000 -0.00114 -0.00114 3.31219 R3 3.31333 -0.00034 0.00000 -0.00114 -0.00114 3.31219 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000220 0.000300 YES Maximum Displacement 0.001143 0.001800 YES RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-5.751373D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7533 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.7533 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.7533 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\B1Cl3\BESSELMAN\12-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\BCl3\\0,1\B,0.,0.,0.\Cl,0.,0.,1.7533409572\Cl,1.5184378104,0.,-0.87 66704786\Cl,-1.5184378104,0.,-0.8766704786\\Version=EM64L-G09RevD.01\S tate=1-A1'\HF=-1405.5626526\RMSD=1.568e-09\RMSF=1.677e-04\ZeroPoint=0. 0076119\Thermal=0.0119866\Dipole=0.,0.,0.\DipoleDeriv=1.9274606,0.,0., 0.,0.3011497,0.,0.,0.,1.9272668,-0.2141438,0.,0.,0.,-0.1003756,0.,0.,0 .,-1.0706483,-0.8565903,0.,0.3708815,0.,-0.1003813,0.,0.3709102,0.,-0. 4282896,-0.8565903,0.,-0.3708815,0.,-0.1003813,0.,-0.3709102,0.,-0.428 2896\Polar=49.8243239,0.,21.2356429,0.,0.,49.8236102\PG=D03H [O(B1),3C 2(Cl1)]\NImag=0\\0.32001820,0.,0.07771291,0.,0.,0.32003758,-0.02575715 ,0.,0.,0.03378030,0.,-0.02590419,0.,0.,0.00872997,0.,0.,-0.18759613,0. ,0.,0.23934664,-0.14713345,0.,0.07007890,-0.00401009,0.,0.01627737,0.1 8795506,0.,-0.02590428,0.,0.,0.00858711,0.,0.,0.00872997,0.07007806,0. ,-0.06621881,0.02159679,0.,-0.02587674,-0.08901284,0.,0.08517188,-0.14 713345,0.,-0.07007890,-0.00401009,0.,-0.01627737,-0.03681007,0.,-0.002 65971,0.18795506,0.,-0.02590428,0.,0.,0.00858711,0.,0.,0.00858711,0.,0 .,0.00872997,-0.07007806,0.,-0.06621881,-0.02159679,0.,-0.02587674,0.0 0265971,0.,0.00692324,0.08901284,0.,0.08517188\\0.,0.,0.,0.,0.,0.00033 542,0.00029048,0.,-0.00016771,-0.00029048,0.,-0.00016771\\\@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 31.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 16:53:52 2018.