Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8016. 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. This software contains proprietary and confidential information, including trade secrets, belonging to 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: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yy11518\1styearlab\luvian_BF3_opt_pop.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.11455 0.35604 0. F -1.84455 1.62043 0. F -1.84455 -0.90836 0. F 0.34545 0.35604 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.46 estimate D2E/DX2 ! ! R2 R(1,3) 1.46 estimate D2E/DX2 ! ! R3 R(1,4) 1.46 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 -1.114551 0.356037 0.000000 2 9 0 -1.844551 1.620434 0.000000 3 9 0 -1.844551 -0.908360 0.000000 4 9 0 0.345449 0.356037 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.460000 0.000000 3 F 1.460000 2.528794 0.000000 4 F 1.460000 2.528794 2.528794 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] 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 9 0 0.000000 1.460000 0.000000 3 9 0 -1.264397 -0.730000 0.000000 4 9 0 1.264397 -0.730000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3196130 8.3196130 4.1598065 Standard basis: 6-31G(d,p) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 99.7811166108 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. NBasis= 60 RedAO= T EigKep= 6.50D-03 NBF= 27 6 17 10 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 27 6 17 10 ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (A1') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=2594869. 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) = -324.506390635 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (A1") (A2') (E') (E') (A1') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -24.73657 -24.73657 -24.73656 -6.97837 -1.22130 Alpha occ. eigenvalues -- -1.19742 -1.19742 -0.58715 -0.53159 -0.53159 Alpha occ. eigenvalues -- -0.48743 -0.44353 -0.44353 -0.43541 -0.43541 Alpha occ. eigenvalues -- -0.41615 Alpha virt. eigenvalues -- -0.03210 0.01839 0.18697 0.18697 0.36375 Alpha virt. eigenvalues -- 0.40480 0.40480 0.43488 1.03560 1.03560 Alpha virt. eigenvalues -- 1.04081 1.04081 1.07117 1.26108 1.28474 Alpha virt. eigenvalues -- 1.28474 1.30303 1.30303 1.35011 1.36998 Alpha virt. eigenvalues -- 1.44201 1.44201 1.74971 1.74971 1.75920 Alpha virt. eigenvalues -- 1.80323 1.80323 1.81415 1.81820 1.82635 Alpha virt. eigenvalues -- 1.82635 1.90090 1.98854 2.29018 2.29018 Alpha virt. eigenvalues -- 2.47284 2.47284 2.85207 2.85207 2.93052 Alpha virt. eigenvalues -- 3.55447 4.20956 4.20956 4.21160 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.157081 0.335181 0.335181 0.335181 2 F 0.335181 8.968340 -0.012198 -0.012198 3 F 0.335181 -0.012198 8.968340 -0.012198 4 F 0.335181 -0.012198 -0.012198 8.968340 Mulliken charges: 1 1 B 0.837374 2 F -0.279125 3 F -0.279125 4 F -0.279125 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.837374 2 F -0.279125 3 F -0.279125 4 F -0.279125 Electronic spatial extent (au): = 251.2873 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= -21.8998 YY= -21.8998 ZZ= -17.7506 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3831 YY= -1.3831 ZZ= 2.7661 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6758 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.6758 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.3144 YYYY= -105.3144 ZZZZ= -11.2496 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.1048 XXZZ= -19.1599 YYZZ= -19.1599 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.978111661080D+01 E-N=-9.712881597505D+02 KE= 3.214564449112D+02 Symmetry A1 KE= 2.026763682375D+02 Symmetry A2 KE= 6.453191906313D+00 Symmetry B1 KE= 1.007014483451D+02 Symmetry B2 KE= 1.162543642231D+01 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 9 0.050434912 -0.087355830 0.000000000 3 9 0.050434912 0.087355830 0.000000000 4 9 -0.100869824 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.100869824 RMS 0.050434912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100869824 RMS 0.066034800 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 0.36964 R2 0.00000 0.36964 R3 0.00000 0.00000 0.36964 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 0.01163 ITU= 0 Eigenvalues --- 0.01163 0.25000 0.25000 0.36964 0.36964 Eigenvalues --- 0.36964 RFO step: Lambda=-6.95073139D-02 EMin= 1.16274566D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.02D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75900 -0.10087 0.00000 -0.17321 -0.17321 2.58580 R2 2.75900 -0.10087 0.00000 -0.17321 -0.17321 2.58580 R3 2.75900 -0.10087 0.00000 -0.17321 -0.17321 2.58580 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 0.100870 0.000450 NO RMS Force 0.066035 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-3.577956D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.114551 0.356037 0.000000 2 9 0 -1.798723 1.541058 0.000000 3 9 0 -1.798723 -0.828983 0.000000 4 9 0 0.253793 0.356037 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.368344 0.000000 3 F 1.368344 2.370041 0.000000 4 F 1.368344 2.370041 2.370041 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] 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 9 0 0.000000 1.368344 0.000000 3 9 0 -1.185021 -0.684172 0.000000 4 9 0 1.185021 -0.684172 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4714914 9.4714914 4.7357457 Standard basis: 6-31G(d,p) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 106.4647848509 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. NBasis= 60 RedAO= T EigKep= 5.58D-03 NBF= 27 6 17 10 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 27 6 17 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy11518\1styearlab\luvian_BF3_opt_pop.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 (?A) (?A) (A1') (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) 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= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=2594869. 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) = -324.546182771 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0081 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 9 0.023381985 -0.040498786 0.000000000 3 9 0.023381985 0.040498786 0.000000000 4 9 -0.046763970 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.046763970 RMS 0.023381985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046763970 RMS 0.030614205 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= -3.98D-02 DEPred=-3.58D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.11D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.35056 R2 -0.01909 0.35056 R3 -0.01909 -0.01909 0.35056 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 0.01163 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01163 0.25000 0.25000 0.31238 0.36964 Eigenvalues --- 0.36964 RFO step: Lambda= 0.00000000D+00 EMin= 1.16274566D-02 Quartic linear search produced a step of 0.56424. Iteration 1 RMS(Cart)= 0.06397846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.42D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58580 -0.04676 -0.09773 0.00000 -0.09773 2.48807 R2 2.58580 -0.04676 -0.09773 0.00000 -0.09773 2.48807 R3 2.58580 -0.04676 -0.09773 0.00000 -0.09773 2.48807 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 0.046764 0.000450 NO RMS Force 0.030614 0.000300 NO Maximum Displacement 0.097729 0.001800 NO RMS Displacement 0.063978 0.001200 NO Predicted change in Energy=-9.235278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.114551 0.356037 0.000000 2 9 0 -1.772865 1.496270 0.000000 3 9 0 -1.772865 -0.784196 0.000000 4 9 0 0.202077 0.356037 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.316628 0.000000 3 F 1.316628 2.280467 0.000000 4 F 1.316628 2.280467 2.280467 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] 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 9 0 0.000000 1.316628 0.000000 3 9 0 -1.140233 -0.658314 0.000000 4 9 0 1.140233 -0.658314 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2301654 10.2301654 5.1150827 Standard basis: 6-31G(d,p) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.6466129385 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. NBasis= 60 RedAO= T EigKep= 5.13D-03 NBF= 27 6 17 10 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 27 6 17 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy11518\1styearlab\luvian_BF3_opt_pop.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') (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) 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= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=2594869. 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) = -324.553236386 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0069 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 9 -0.000596783 0.001033659 0.000000000 3 9 -0.000596783 -0.001033659 0.000000000 4 9 0.001193567 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193567 RMS 0.000596783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001193567 RMS 0.000781373 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.05D-03 DEPred=-9.24D-03 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 8.4853D-01 5.0781D-01 Trust test= 7.64D-01 RLast= 1.69D-01 DXMaxT set to 5.08D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41000 R2 0.04036 0.41000 R3 0.04036 0.04036 0.41000 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 0.01163 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01163 0.25000 0.25000 0.36964 0.36964 Eigenvalues --- 0.49072 RFO step: Lambda= 0.00000000D+00 EMin= 1.16274566D-02 Quartic linear search produced a step of -0.02146. Iteration 1 RMS(Cart)= 0.00137284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48807 0.00119 0.00210 0.00000 0.00210 2.49016 R2 2.48807 0.00119 0.00210 0.00000 0.00210 2.49016 R3 2.48807 0.00119 0.00210 0.00000 0.00210 2.49016 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 0.001194 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.002097 0.001800 NO RMS Displacement 0.001373 0.001200 NO Predicted change in Energy=-4.271902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.114551 0.356037 0.000000 2 9 0 -1.773420 1.497231 0.000000 3 9 0 -1.773420 -0.785157 0.000000 4 9 0 0.203187 0.356037 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.317738 0.000000 3 F 1.317738 2.282389 0.000000 4 F 1.317738 2.282389 2.282389 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] 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 9 0 0.000000 1.317738 0.000000 3 9 0 -1.141194 -0.658869 0.000000 4 9 0 1.141194 -0.658869 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2129423 10.2129423 5.1064712 Standard basis: 6-31G(d,p) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.5534336636 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. NBasis= 60 RedAO= T EigKep= 5.14D-03 NBF= 27 6 17 10 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 27 6 17 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy11518\1styearlab\luvian_BF3_opt_pop.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') (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=2594869. 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) = -324.553240126 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0070 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 9 0.000001568 -0.000002715 0.000000000 3 9 0.000001568 0.000002715 0.000000000 4 9 -0.000003135 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003135 RMS 0.000002052 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.74D-06 DEPred=-4.27D-06 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-03 DXNew= 8.5404D-01 1.0897D-02 Trust test= 8.76D-01 RLast= 3.63D-03 DXMaxT set to 5.08D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43665 R2 0.06701 0.43665 R3 0.06701 0.06701 0.43665 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 0.01163 ITU= 1 1 1 0 Eigenvalues --- 0.01163 0.25000 0.25000 0.36964 0.36964 Eigenvalues --- 0.57066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99738 0.00262 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49016 0.00000 -0.00001 0.00000 -0.00001 2.49016 R2 2.49016 0.00000 -0.00001 0.00000 -0.00001 2.49016 R3 2.49016 0.00000 -0.00001 0.00000 -0.00001 2.49016 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 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.583435D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3177 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3177 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3177 -DE/DX = 0.0 ! ! 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 -1.114551 0.356037 0.000000 2 9 0 -1.773420 1.497231 0.000000 3 9 0 -1.773420 -0.785157 0.000000 4 9 0 0.203187 0.356037 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.317738 0.000000 3 F 1.317738 2.282389 0.000000 4 F 1.317738 2.282389 2.282389 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] 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 9 0 0.000000 1.317738 0.000000 3 9 0 -1.141194 -0.658869 0.000000 4 9 0 1.141194 -0.658869 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2129423 10.2129423 5.1064712 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?B) (?B) (?A) (?A) (?B) (?B) (?A) (?B) (?B) (?C) (?B) (?B) (?D) (?D) (?A) Virtual (?C) (?A) (?B) (?B) (?C) (?B) (?B) (?A) (?B) (?B) (?A) (?D) (?D) (?D) (?D) (?A) (?B) (?B) (?C) (?A) (?B) (?B) (?A) (?B) (?B) (?D) (?D) (?C) (?B) (?B) (?A) (?A) (?C) (?D) (?D) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?B) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -24.73011 -24.73011 -24.73011 -6.91295 -1.26193 Alpha occ. eigenvalues -- -1.22377 -1.22377 -0.59712 -0.55891 -0.55891 Alpha occ. eigenvalues -- -0.52069 -0.45539 -0.45539 -0.44515 -0.44515 Alpha occ. eigenvalues -- -0.41408 Alpha virt. eigenvalues -- 0.03594 0.09058 0.25018 0.25018 0.36100 Alpha virt. eigenvalues -- 0.50326 0.50326 0.52942 1.05729 1.05729 Alpha virt. eigenvalues -- 1.06505 1.10281 1.10281 1.27165 1.27165 Alpha virt. eigenvalues -- 1.30146 1.30189 1.30189 1.38244 1.39188 Alpha virt. eigenvalues -- 1.58451 1.58451 1.76889 1.79052 1.79052 Alpha virt. eigenvalues -- 1.79485 1.79485 1.81550 1.86927 1.86927 Alpha virt. eigenvalues -- 1.93042 2.00978 2.12097 2.48147 2.48147 Alpha virt. eigenvalues -- 2.83786 2.83786 3.06023 3.06023 3.34424 Alpha virt. eigenvalues -- 3.52139 4.42650 4.44435 4.44435 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.127899 0.408665 0.408665 0.408665 2 F 0.408665 8.847638 -0.020467 -0.020467 3 F 0.408665 -0.020467 8.847638 -0.020467 4 F 0.408665 -0.020467 -0.020467 8.847638 Mulliken charges: 1 1 B 0.646107 2 F -0.215369 3 F -0.215369 4 F -0.215369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.646107 2 F -0.215369 3 F -0.215369 4 F -0.215369 Electronic spatial extent (au): = 211.4983 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= -20.9450 YY= -20.9450 ZZ= -17.3905 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1849 YY= -1.1849 ZZ= 2.3697 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.2984 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.2984 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.7998 YYYY= -86.7998 ZZZZ= -10.7026 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.9333 XXZZ= -16.0347 YYZZ= -16.0347 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.105534336636D+02 E-N=-9.933738375147D+02 KE= 3.223073575245D+02 Symmetry A1 KE= 2.032612582449D+02 Symmetry A2 KE= 6.484932202952D+00 Symmetry B1 KE= 1.010766047230D+02 Symmetry B2 KE= 1.148456235355D+01 1|1| IMPERIAL COLLEGE-SKCH-135-020|FOpt|RB3LYP|6-31G(d,p)|B1F3|YY11518 |22-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine||Title Card Required||0,1|B,-1.1145510756,0.3560371472 ,0.|F,-1.7734199369,1.4972314904,0.|F,-1.7734199369,-0.785157196,0.|F, 0.2031866469,0.3560371472,0.||Version=EM64W-G09RevD.01|HF=-324.5532401 |RMSD=2.586e-009|RMSF=1.568e-006|Dipole=0.,0.,0.|Quadrupole=-0.8809149 ,-0.8809149,1.7618297,0.,0.,0.|PG=D03H [O(B1),3C2(F1)]||@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 15:38:40 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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: "\\icnas2.cc.ic.ac.uk\yy11518\1styearlab\luvian_BF3_opt_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,-1.1145510756,0.3560371472,0. F,0,-1.7734199369,1.4972314904,0. F,0,-1.7734199369,-0.785157196,0. F,0,0.2031866469,0.3560371472,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3177 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3177 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3177 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 -1.114551 0.356037 0.000000 2 9 0 -1.773420 1.497231 0.000000 3 9 0 -1.773420 -0.785157 0.000000 4 9 0 0.203187 0.356037 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 F 1.317738 0.000000 3 F 1.317738 2.282389 0.000000 4 F 1.317738 2.282389 2.282389 0.000000 Stoichiometry BF3 Framework group D3H[O(B),3C2(F)] 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 9 0 0.000000 1.317738 0.000000 3 9 0 -1.141194 -0.658869 0.000000 4 9 0 1.141194 -0.658869 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2129423 10.2129423 5.1064712 Standard basis: 6-31G(d,p) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.5534336636 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. NBasis= 60 RedAO= T EigKep= 5.14D-03 NBF= 27 6 17 10 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 27 6 17 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy11518\1styearlab\luvian_BF3_opt_pop.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 (?A) (?B) (?B) (?A) (?A) (?B) (?B) (?A) (?B) (?B) (?C) (?B) (?B) (?D) (?D) (?A) Virtual (?C) (?A) (?B) (?B) (?C) (?B) (?B) (?A) (?B) (?B) (?A) (?D) (?D) (?D) (?D) (?A) (?B) (?B) (?C) (?A) (?B) (?B) (?A) (?B) (?B) (?D) (?D) (?C) (?B) (?B) (?A) (?A) (?C) (?D) (?D) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=2594869. 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) = -324.553240126 A.U. after 1 cycles NFock= 1 Conv=0.21D-09 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 60 NOA= 16 NOB= 16 NVA= 44 NVB= 44 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=2563275. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 7.82D-15 1.11D-08 XBig12= 5.59D+00 1.54D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.82D-15 1.11D-08 XBig12= 1.02D+00 3.61D-01. 9 vectors produced by pass 2 Test12= 7.82D-15 1.11D-08 XBig12= 1.51D-02 3.65D-02. 9 vectors produced by pass 3 Test12= 7.82D-15 1.11D-08 XBig12= 3.90D-04 8.04D-03. 9 vectors produced by pass 4 Test12= 7.82D-15 1.11D-08 XBig12= 8.37D-07 3.03D-04. 8 vectors produced by pass 5 Test12= 7.82D-15 1.11D-08 XBig12= 1.67D-09 1.04D-05. 3 vectors produced by pass 6 Test12= 7.82D-15 1.11D-08 XBig12= 3.72D-12 5.89D-07. 1 vectors produced by pass 7 Test12= 7.82D-15 1.11D-08 XBig12= 9.44D-15 4.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.37D-16 Solved reduced A of dimension 57 with 9 vectors. Isotropic polarizability for W= 0.000000 11.39 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 (?A) (?B) (?B) (?A) (?A) (?B) (?B) (?A) (?B) (?B) (?C) (?B) (?B) (?D) (?D) (?A) Virtual (?C) (?A) (?B) (?B) (?C) (?B) (?B) (?A) (?B) (?B) (?A) (?D) (?D) (?D) (?D) (?A) (?B) (?B) (?C) (?A) (?B) (?B) (?A) (?B) (?B) (?D) (?D) (?C) (?B) (?B) (?A) (?A) (?C) (?D) (?D) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?B) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -24.73011 -24.73011 -24.73011 -6.91295 -1.26193 Alpha occ. eigenvalues -- -1.22377 -1.22377 -0.59712 -0.55891 -0.55891 Alpha occ. eigenvalues -- -0.52069 -0.45539 -0.45539 -0.44515 -0.44515 Alpha occ. eigenvalues -- -0.41408 Alpha virt. eigenvalues -- 0.03594 0.09058 0.25018 0.25018 0.36100 Alpha virt. eigenvalues -- 0.50326 0.50326 0.52942 1.05729 1.05729 Alpha virt. eigenvalues -- 1.06505 1.10281 1.10281 1.27165 1.27165 Alpha virt. eigenvalues -- 1.30146 1.30189 1.30189 1.38244 1.39188 Alpha virt. eigenvalues -- 1.58451 1.58451 1.76889 1.79052 1.79052 Alpha virt. eigenvalues -- 1.79485 1.79485 1.81550 1.86927 1.86927 Alpha virt. eigenvalues -- 1.93042 2.00978 2.12097 2.48147 2.48147 Alpha virt. eigenvalues -- 2.83786 2.83786 3.06023 3.06023 3.34424 Alpha virt. eigenvalues -- 3.52139 4.42650 4.44435 4.44435 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.127899 0.408665 0.408665 0.408665 2 F 0.408665 8.847638 -0.020467 -0.020467 3 F 0.408665 -0.020467 8.847638 -0.020467 4 F 0.408665 -0.020467 -0.020467 8.847638 Mulliken charges: 1 1 B 0.646107 2 F -0.215369 3 F -0.215369 4 F -0.215369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.646107 2 F -0.215369 3 F -0.215369 4 F -0.215369 APT charges: 1 1 B 1.571027 2 F -0.523662 3 F -0.523672 4 F -0.523672 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.571027 2 F -0.523662 3 F -0.523672 4 F -0.523672 Electronic spatial extent (au): = 211.4983 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= -20.9450 YY= -20.9450 ZZ= -17.3905 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1849 YY= -1.1849 ZZ= 2.3697 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.2984 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.2984 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.7998 YYYY= -86.7998 ZZZZ= -10.7026 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.9333 XXZZ= -16.0347 YYZZ= -16.0347 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.105534336636D+02 E-N=-9.933738373786D+02 KE= 3.223073574427D+02 Symmetry A1 KE= 2.032612581813D+02 Symmetry A2 KE= 6.484932201641D+00 Symmetry B1 KE= 1.010766046827D+02 Symmetry B2 KE= 1.148456237698D+01 Exact polarizability: 12.712 0.000 12.712 0.000 0.000 8.740 Approx polarizability: 16.931 0.000 16.931 0.000 0.000 11.092 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1999 -0.1414 0.0009 2.0182 2.0281 3.4121 Low frequencies --- 479.3726 479.3741 684.7462 Diagonal vibrational polarizability: 5.9056642 5.9048832 4.9325119 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 ?A ?A A2" Frequencies -- 479.3726 479.3741 684.7462 Red. masses -- 17.9011 17.9012 11.8135 Frc consts -- 2.4237 2.4237 3.2635 IR Inten -- 10.8112 10.8092 85.9398 Atom AN X Y Z X Y Z X Y Z 1 5 -0.37 0.00 0.00 0.00 0.37 0.00 0.00 0.00 0.95 2 9 0.60 0.00 0.00 0.00 0.46 0.00 0.00 0.00 -0.18 3 9 -0.19 -0.46 0.00 0.46 -0.34 0.00 0.00 0.00 -0.18 4 9 -0.19 0.46 0.00 -0.46 -0.34 0.00 0.00 0.00 -0.18 4 5 6 ?B ?A ?A Frequencies -- 889.4184 1489.3587 1489.3658 Red. masses -- 18.9984 12.2816 12.2816 Frc consts -- 8.8548 16.0511 16.0513 IR Inten -- 0.0000 382.4235 382.3825 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.92 0.00 0.00 0.00 0.92 0.00 2 9 0.00 0.58 0.00 -0.03 0.00 0.00 0.00 -0.32 0.00 3 9 -0.50 -0.29 0.00 -0.25 -0.13 0.00 -0.13 -0.10 0.00 4 9 0.50 -0.29 0.00 -0.25 0.13 0.00 0.13 -0.10 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 9 and mass 18.99840 Molecular mass: 68.00452 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 176.71119 176.71119 353.42238 X 0.47455 0.88023 0.00000 Y 0.88023 -0.47455 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.49014 0.49014 0.24507 Rotational constants (GHZ): 10.21294 10.21294 5.10647 Zero-point vibrational energy 32966.9 (Joules/Mol) 7.87928 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 689.71 689.71 985.20 1279.67 2142.85 (Kelvin) 2142.86 Zero-point correction= 0.012556 (Hartree/Particle) Thermal correction to Energy= 0.016054 Thermal correction to Enthalpy= 0.016998 Thermal correction to Gibbs Free Energy= -0.011910 Sum of electronic and zero-point Energies= -324.540684 Sum of electronic and thermal Energies= -324.537186 Sum of electronic and thermal Enthalpies= -324.536242 Sum of electronic and thermal Free Energies= -324.565150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.074 10.082 60.842 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.569 Rotational 0.889 2.981 20.355 Vibrational 8.297 4.120 1.918 Vibration 1 0.836 1.296 0.712 Vibration 2 0.836 1.296 0.712 Q Log10(Q) Ln(Q) Total Bot 0.300744D+06 5.478197 12.614015 Total V=0 0.179367D+12 11.253742 25.912698 Vib (Bot) 0.217685D-05 -5.662171 -13.037631 Vib (Bot) 1 0.349074D+00 -0.457082 -1.052471 Vib (Bot) 2 0.349073D+00 -0.457084 -1.052475 Vib (V=0) 0.129830D+01 0.113374 0.261052 Vib (V=0) 1 0.110980D+01 0.045244 0.104177 Vib (V=0) 2 0.110980D+01 0.045243 0.104177 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.220425D+08 7.343262 16.908485 Rotational 0.626767D+04 3.797106 8.743160 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 9 0.000001566 -0.000002713 0.000000000 3 9 0.000001566 0.000002713 0.000000000 4 9 -0.000003132 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003132 RMS 0.000001566 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003132 RMS 0.000002051 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 0.48641 R2 0.04117 0.48641 R3 0.04117 0.04117 0.48641 A1 0.01784 0.01784 -0.03567 0.13630 A2 0.01784 -0.03567 0.01784 -0.06815 0.13630 A3 -0.03567 0.01784 0.01784 -0.06815 -0.06815 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.13631 D1 0.00000 0.08460 ITU= 0 Eigenvalues --- 0.08460 0.19310 0.19310 0.45659 0.45659 Eigenvalues --- 0.56875 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.18D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49016 0.00000 0.00000 -0.00001 -0.00001 2.49016 R2 2.49016 0.00000 0.00000 -0.00001 -0.00001 2.49016 R3 2.49016 0.00000 0.00000 -0.00001 -0.00001 2.49016 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 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.587589D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3177 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3177 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3177 -DE/DX = 0.0 ! ! 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| IMPERIAL COLLEGE-SKCH-135-020|Freq|RB3LYP|6-31G(d,p)|B1F3|YY11518 |22-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||Title Card Required||0,1|B,-1.1145510756,0.356037147 2,0.|F,-1.7734199369,1.4972314904,0.|F,-1.7734199369,-0.785157196,0.|F ,0.2031866469,0.3560371472,0.||Version=EM64W-G09RevD.01|HF=-324.553240 1|RMSD=2.113e-010|RMSF=1.566e-006|ZeroPoint=0.0125564|Thermal=0.016054 |Dipole=0.,0.,0.|DipoleDeriv=1.9056253,0.0000495,0.,0.0000495,1.905568 1,0.,0.,0.,0.9018883,-0.5106542,0.2156882,0.,0.2156882,-0.7597095,0.,0 .,0.,-0.3006214,-0.5106691,-0.2157036,0.,-0.2157034,-0.7597202,0.,0.,0 .,-0.3006274,-0.8842621,-0.0000094,0.,-0.0000096,-0.3861272,0.,0.,0.,- 0.3006274|Polar=12.7117883,0.0000608,12.7117181,0.,0.,8.7400231|PG=D03 H [O(B1),3C2(F1)]|NImag=0||0.70457820,-0.00000408,0.70458292,0.,0.,0.1 6372404,-0.14828065,0.14996180,0.,0.17106328,0.14996180,-0.32144162,0. ,-0.18206483,0.38129363,0.,0.,-0.05457378,0.,0.,0.01819321,-0.14827974 ,-0.14996054,0.,0.01641137,0.00719282,0.,0.17106328,-0.14996057,-0.321 44111,0.,-0.00719282,-0.05772870,0.,0.18206483,0.38129363,0.,0.,-0.054 57445,0.,0.,0.01819028,0.,0.,0.01819321,-0.40802042,0.00000079,0.,-0.0 3919368,0.02491077,0.,-0.03919368,-0.02491077,0.,0.48640881,0.00000081 ,-0.06170043,0.,0.03929642,-0.00212364,0.,-0.03929642,-0.00212364,0.,0 .,0.06594810,0.,0.,-0.05457445,0.,0.,0.01819028,0.,0.,0.01819028,0.,0. ,0.01819321||0.,0.,0.,-0.00000157,0.00000271,0.,-0.00000157,-0.0000027 1,0.,0.00000313,0.,0.|||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 15:39:02 2019.