Entering Link 1 = C:\G09W\l1.exe PID= 4636. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\BF4- opt.chk ----------------------------------- # opt b3lyp/6-31g 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=6,11=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- BF4- ---- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B -0.34328 0.91045 0. F -1.80328 0.91047 0. F 0.14339 1.59869 1.19209 F 0.14339 1.59869 -1.19209 F 0.14337 -0.46606 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 ! ! R4 R(1,5) 1.46 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.343284 0.910448 0.000000 2 9 0 -1.803284 0.910466 0.000000 3 9 0 0.143392 1.598692 1.192085 4 9 0 0.143392 1.598692 -1.192085 5 9 0 0.143366 -0.466059 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 F 1.460000 0.000000 3 F 1.460000 2.384170 0.000000 4 F 1.460000 2.384170 2.384170 0.000000 5 F 1.460000 2.384170 2.384170 2.384170 0.000000 Stoichiometry BF4(1-) Framework group TD[O(B),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.842931 -0.842931 0.842931 3 9 0 -0.842931 0.842931 0.842931 4 9 0 -0.842931 -0.842931 -0.842931 5 9 0 0.842931 0.842931 -0.842931 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6797821 4.6797821 4.6797821 Standard basis: 6-31G (6D, 7F) There are 12 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 110 primitive gaussians, 45 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 173.1108975276 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 12 11 11 11 NBsUse= 45 1.00D-06 NBFU= 12 11 11 11 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1462186. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -424.432563631 A.U. after 10 cycles Convg = 0.3494D-08 -V/T = 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.43410 -24.43403 -24.43403 -24.43403 -6.67737 Alpha occ. eigenvalues -- -0.96610 -0.91672 -0.91672 -0.91672 -0.32665 Alpha occ. eigenvalues -- -0.26321 -0.26321 -0.26321 -0.17685 -0.17685 Alpha occ. eigenvalues -- -0.16345 -0.16345 -0.16345 -0.13485 -0.13485 Alpha occ. eigenvalues -- -0.13485 Alpha virt. eigenvalues -- 0.40485 0.44772 0.44772 0.44772 0.67037 Alpha virt. eigenvalues -- 0.67037 0.67037 0.71539 1.31751 1.31751 Alpha virt. eigenvalues -- 1.44850 1.44850 1.44850 1.47100 1.56242 Alpha virt. eigenvalues -- 1.56242 1.56242 1.75442 1.75442 1.75442 Alpha virt. eigenvalues -- 2.22259 2.22259 2.22259 2.65388 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.177932 0.253090 0.253090 0.253090 0.253090 2 F 0.253090 9.272813 -0.024492 -0.024492 -0.024492 3 F 0.253090 -0.024492 9.272813 -0.024492 -0.024492 4 F 0.253090 -0.024492 -0.024492 9.272813 -0.024492 5 F 0.253090 -0.024492 -0.024492 -0.024492 9.272813 Mulliken atomic charges: 1 1 B 0.809708 2 F -0.452427 3 F -0.452427 4 F -0.452427 5 F -0.452427 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.809708 2 F -0.452427 3 F -0.452427 4 F -0.452427 5 F -0.452427 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 343.2024 Charge= -1.0000 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= -31.0108 YY= -31.0108 ZZ= -31.0108 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 5.3095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.2464 YYYY= -107.2464 ZZZZ= -107.2464 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -38.3603 XXZZ= -38.3603 YYZZ= -38.3603 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.731108975276D+02 E-N=-1.369529111082D+03 KE= 4.222957225553D+02 Symmetry A KE= 1.208206407407D+02 Symmetry B1 KE= 1.004916939382D+02 Symmetry B2 KE= 1.004916939382D+02 Symmetry B3 KE= 1.004916939382D+02 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 0.016315414 -0.000000204 0.000000001 3 9 -0.005438566 -0.007691090 -0.013321481 4 9 -0.005438568 -0.007691094 0.013321478 5 9 -0.005438279 0.015382388 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.016315414 RMS 0.008425243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016315414 RMS 0.008720956 Search for a local minimum. Step number 1 out of a maximum of 24 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 R4 A1 R1 0.36964 R2 0.00000 0.36964 R3 0.00000 0.00000 0.36964 R4 0.00000 0.00000 0.00000 0.36964 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.01163 D2 0.00000 0.01163 D3 0.00000 0.00000 0.01163 D4 0.00000 0.00000 0.00000 0.01163 ITU= 0 Eigenvalues --- 0.08497 0.09454 0.13876 0.25000 0.25000 Eigenvalues --- 0.36964 0.36964 0.36964 0.36964 RFO step: Lambda=-2.85843518D-03 EMin= 8.49728512D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02341187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.17D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75900 -0.01632 0.00000 -0.04380 -0.04380 2.71520 R2 2.75900 -0.01632 0.00000 -0.04380 -0.04380 2.71520 R3 2.75900 -0.01632 0.00000 -0.04380 -0.04380 2.71520 R4 2.75900 -0.01632 0.00000 -0.04380 -0.04380 2.71520 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.016315 0.000450 NO RMS Force 0.008721 0.000300 NO Maximum Displacement 0.043800 0.001800 NO RMS Displacement 0.023412 0.001200 NO Predicted change in Energy=-1.440184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.343284 0.910448 0.000000 2 9 0 -1.780106 0.910466 0.000000 3 9 0 0.135666 1.587766 1.173161 4 9 0 0.135666 1.587766 -1.173160 5 9 0 0.135640 -0.444207 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 F 1.436822 0.000000 3 F 1.436822 2.346321 0.000000 4 F 1.436822 2.346321 2.346321 0.000000 5 F 1.436822 2.346321 2.346321 2.346321 0.000000 Stoichiometry BF4(1-) Framework group TD[O(B),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.829550 0.829550 0.829550 3 9 0 -0.829550 -0.829550 0.829550 4 9 0 0.829550 -0.829550 -0.829550 5 9 0 -0.829550 0.829550 -0.829550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8319814 4.8319814 4.8319814 Standard basis: 6-31G (6D, 7F) There are 12 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 110 primitive gaussians, 45 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 175.9033934572 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 12 11 11 11 NBsUse= 45 1.00D-06 NBFU= 12 11 11 11 Initial guess read from the read-write file. 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) (T2) (T2) (T2) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1462186. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -424.434067354 A.U. after 11 cycles Convg = 0.4542D-08 -V/T = 2.0046 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 0.000504527 -0.000000006 0.000000000 3 9 -0.000168179 -0.000237834 -0.000411945 4 9 -0.000168179 -0.000237834 0.000411945 5 9 -0.000168170 0.000475675 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504527 RMS 0.000260537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000504527 RMS 0.000269681 Search for a local minimum. Step number 2 out of a maximum of 24 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= -1.50D-03 DEPred=-1.44D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 8.76D-02 DXNew= 5.0454D-01 2.6280D-01 Trust test= 1.04D+00 RLast= 8.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.36748 R2 -0.00217 0.36748 R3 -0.00217 -0.00217 0.36748 R4 -0.00217 -0.00217 -0.00217 0.36748 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.01163 D2 0.00000 0.01163 D3 0.00000 0.00000 0.01163 D4 0.00000 0.00000 0.00000 0.01163 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08497 0.09454 0.13876 0.25000 0.25000 Eigenvalues --- 0.36098 0.36964 0.36964 0.36964 RFO step: Lambda= 0.00000000D+00 EMin= 8.49728512D-02 Quartic linear search produced a step of 0.02987. Iteration 1 RMS(Cart)= 0.00069925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.67D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71520 -0.00050 -0.00131 0.00000 -0.00131 2.71389 R2 2.71520 -0.00050 -0.00131 0.00000 -0.00131 2.71389 R3 2.71520 -0.00050 -0.00131 0.00000 -0.00131 2.71389 R4 2.71520 -0.00050 -0.00131 0.00000 -0.00131 2.71389 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.001308 0.001800 YES RMS Displacement 0.000699 0.001200 YES Predicted change in Energy=-1.404526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.343284 0.910448 0.000000 2 9 0 -1.779414 0.910466 0.000000 3 9 0 0.135435 1.587440 1.172595 4 9 0 0.135435 1.587440 -1.172595 5 9 0 0.135410 -0.443555 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 F 1.436130 0.000000 3 F 1.436130 2.345191 0.000000 4 F 1.436130 2.345191 2.345191 0.000000 5 F 1.436130 2.345191 2.345191 2.345191 0.000000 Stoichiometry BF4(1-) Framework group TD[O(B),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.829150 0.829150 0.829150 3 9 0 -0.829150 -0.829150 0.829150 4 9 0 0.829150 -0.829150 -0.829150 5 9 0 -0.829150 0.829150 -0.829150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8366408 4.8366408 4.8366408 Standard basis: 6-31G (6D, 7F) There are 12 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 110 primitive gaussians, 45 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 175.9881841289 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 12 11 11 11 NBsUse= 45 1.00D-06 NBFU= 12 11 11 11 Initial guess read from the read-write file. 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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1462186. An orbital has undefined symmetry, so N**3 symmetry is turned off. DSYEVD returned Info= 91 IAlg= 4 N= 45 NDim= 45 NE2= 732634 trying DSYEV. SCF Done: E(RB3LYP) = -424.434068674 A.U. after 6 cycles Convg = 0.5780D-09 -V/T = 2.0046 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 -0.000000217 0.000000000 0.000000000 3 9 0.000000072 0.000000102 0.000000177 4 9 0.000000072 0.000000102 -0.000000177 5 9 0.000000072 -0.000000204 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000217 RMS 0.000000112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000217 RMS 0.000000116 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.32D-06 DEPred=-1.40D-06 R= 9.40D-01 SS= 1.41D+00 RLast= 2.62D-03 DXNew= 5.0454D-01 7.8491D-03 Trust test= 9.40D-01 RLast= 2.62D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37369 R2 0.00405 0.37369 R3 0.00405 0.00405 0.37369 R4 0.00405 0.00405 0.00405 0.37369 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.01163 D2 0.00000 0.01163 D3 0.00000 0.00000 0.01163 D4 0.00000 0.00000 0.00000 0.01163 ITU= 1 1 0 Eigenvalues --- 0.08497 0.09454 0.13876 0.25000 0.25000 Eigenvalues --- 0.36964 0.36964 0.36964 0.38584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F DIIS coefs: 1.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.09D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.71389 0.00000 0.00000 0.00000 0.00000 2.71389 R2 2.71389 0.00000 0.00000 0.00000 0.00000 2.71389 R3 2.71389 0.00000 0.00000 0.00000 0.00000 2.71389 R4 2.71389 0.00000 0.00000 0.00000 0.00000 2.71389 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.433023D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4361 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4361 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4361 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4361 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.343284 0.910448 0.000000 2 9 0 -1.779414 0.910466 0.000000 3 9 0 0.135435 1.587440 1.172595 4 9 0 0.135435 1.587440 -1.172595 5 9 0 0.135410 -0.443555 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 F 1.436130 0.000000 3 F 1.436130 2.345191 0.000000 4 F 1.436130 2.345191 2.345191 0.000000 5 F 1.436130 2.345191 2.345191 2.345191 0.000000 Stoichiometry BF4(1-) Framework group TD[O(B),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.829150 0.829150 0.829150 3 9 0 -0.829150 -0.829150 0.829150 4 9 0 0.829150 -0.829150 -0.829150 5 9 0 -0.829150 0.829150 -0.829150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8366408 4.8366408 4.8366408 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.43138 -24.43130 -24.43130 -24.43130 -6.66771 Alpha occ. eigenvalues -- -0.97286 -0.91895 -0.91895 -0.91895 -0.32747 Alpha occ. eigenvalues -- -0.26704 -0.26704 -0.26704 -0.17833 -0.17833 Alpha occ. eigenvalues -- -0.16322 -0.16322 -0.16322 -0.13278 -0.13278 Alpha occ. eigenvalues -- -0.13278 Alpha virt. eigenvalues -- 0.42133 0.46201 0.46201 0.46201 0.68132 Alpha virt. eigenvalues -- 0.68132 0.68132 0.73318 1.31888 1.31888 Alpha virt. eigenvalues -- 1.44684 1.44684 1.44684 1.46618 1.57326 Alpha virt. eigenvalues -- 1.57326 1.57326 1.77115 1.77115 1.77115 Alpha virt. eigenvalues -- 2.23984 2.23984 2.23984 2.65576 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.179761 0.260037 0.260037 0.260037 0.260037 2 F 0.260037 9.268288 -0.027768 -0.027768 -0.027768 3 F 0.260037 -0.027768 9.268288 -0.027768 -0.027768 4 F 0.260037 -0.027768 -0.027768 9.268288 -0.027768 5 F 0.260037 -0.027768 -0.027768 -0.027768 9.268288 Mulliken atomic charges: 1 1 B 0.780090 2 F -0.445023 3 F -0.445023 4 F -0.445023 5 F -0.445023 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.780090 2 F -0.445023 3 F -0.445023 4 F -0.445023 5 F -0.445023 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 333.8951 Charge= -1.0000 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= -30.8226 YY= -30.8226 ZZ= -30.8226 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -5.1155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.2409 YYYY= -104.2409 ZZZZ= -104.2409 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.2249 XXZZ= -37.2249 YYZZ= -37.2249 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.759881841289D+02 E-N=-1.375444348377D+03 KE= 4.224762441147D+02 Symmetry A KE= 1.208421675933D+02 Symmetry B1 KE= 1.005446921738D+02 Symmetry B2 KE= 1.005446921738D+02 Symmetry B3 KE= 1.005446921738D+02 1|1|UNPC-CHWS-LAP26|FOpt|RB3LYP|6-31G|B1F4(1-)|BW08|11-Mar-2011|0||# o pt b3lyp/6-31g geom=connectivity||BF4-||-1,1|B,-0.3432835471,0.9104476 205,0.|F,-1.7794135767,0.9104655505,-0.0000001181|F,0.1354348186,1.587 4396554,1.1725954006|F,0.1354350116,1.5874400091,-1.1725951176|F,0.135 4095582,-0.443554733,-0.0000001649||Version=IA32W-G09RevB.01|State=1-A 1|HF=-424.4340687|RMSD=5.780e-010|RMSF=1.119e-007|Dipole=0.,0.,0.|Quad rupole=0.,0.,0.,0.,0.,0.|PG=TD [O(B1),4C3(F1)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 19:03:46 2011.