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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 31-Oct-2011 ****************************************** %chk=H:\3rdyearlab\mini project\new and last attempt\XeF4_geom_opt.chk ------------------------------------- # opt b3lyp/lanl2dz 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=6,6=3,11=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=6,6=3,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Xe 0.59016 2.1441 0. F 0.59016 2.1441 -2.67 F 0.59016 2.1441 2.67 F -2.07984 2.1441 0. F 3.26016 2.1441 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.67 estimate D2E/DX2 ! ! R2 R(1,3) 2.67 estimate D2E/DX2 ! ! R3 R(1,4) 2.67 estimate D2E/DX2 ! ! R4 R(1,5) 2.67 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A4 A(3,1,5) 90.0 estimate D2E/DX2 ! ! D1 D(1,2,4,3) 0.0 estimate D2E/DX2 ! ! D2 D(1,2,5,3) 0.0 estimate D2E/DX2 ! ! D3 D(1,2,5,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 21 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.590164 2.144098 0.000000 2 9 0 0.590164 2.144098 -2.670000 3 9 0 0.590164 2.144098 2.670000 4 9 0 -2.079836 2.144098 0.000000 5 9 0 3.260164 2.144098 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.670000 0.000000 3 F 2.670000 5.340000 0.000000 4 F 2.670000 3.775950 3.775950 0.000000 5 F 2.670000 3.775950 3.775950 5.340000 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 2.670000 0.000000 3 9 0 0.000000 -2.670000 0.000000 4 9 0 2.670000 0.000000 0.000000 5 9 0 -2.670000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8657248 1.8657248 0.9328624 Standard basis: LANL2DZ (5D, 7F) There are 12 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 112 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 118.5401733281 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 285 LenP2D= 1453. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 44 RedAO= T NBF= 12 4 2 2 0 6 9 9 NBsUse= 44 1.00D-06 NBFU= 12 4 2 2 0 6 9 9 Defaulting to unpruned grid for atomic number 54. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.26D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 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 Defaulting to unpruned grid for atomic number 54. 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 (EU) (EU) (A1G) (B1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (B1G) (A2U) (B2G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (A2U) (EU) (EU) (B2G) (B1G) (EG) (EG) (B2U) (A1G) (A2G) (EU) (EU) (A2U) (EU) (EU) (B1G) (A1G) (EU) (EU) (A1G) The electronic state of the initial guess is 1-A1G. 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=1426542. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -414.390115848 A.U. after 18 cycles Convg = 0.1373D-08 -V/T = 2.0345 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (EG) (EG) (B2U) (EU) (EU) (A2G) (A2U) (B1G) (A1G) Virtual (EU) (EU) (A2U) (EU) (EU) (B2G) (B1G) (A1G) (EG) (EG) (B2U) (EU) (EU) (A2G) (A2U) (EU) (EU) (B1G) (A1G) (EU) (EU) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -24.74448 -24.74448 -24.74448 -24.74448 -1.14788 Alpha occ. eigenvalues -- -1.14617 -1.14617 -1.14514 -0.95465 -0.51922 Alpha occ. eigenvalues -- -0.51922 -0.49609 -0.41880 -0.41780 -0.41780 Alpha occ. eigenvalues -- -0.41747 -0.41658 -0.41658 -0.41506 -0.41324 Alpha occ. eigenvalues -- -0.40941 -0.40278 Alpha virt. eigenvalues -- -0.33728 -0.33728 0.33614 0.40878 0.40878 Alpha virt. eigenvalues -- 0.75420 0.76018 0.77821 0.78203 0.78203 Alpha virt. eigenvalues -- 0.78705 0.80557 0.80557 0.81286 0.83479 Alpha virt. eigenvalues -- 0.87928 0.87928 1.26586 1.27300 1.50299 Alpha virt. eigenvalues -- 1.50299 12.68764 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 6.817293 0.040095 0.040095 0.040095 0.040095 2 F 0.040095 9.215973 0.000003 -0.000245 -0.000245 3 F 0.040095 0.000003 9.215973 -0.000245 -0.000245 4 F 0.040095 -0.000245 -0.000245 9.215973 0.000003 5 F 0.040095 -0.000245 -0.000245 0.000003 9.215973 Mulliken atomic charges: 1 1 Xe 1.022327 2 F -0.255582 3 F -0.255582 4 F -0.255582 5 F -0.255582 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe 1.022327 2 F -0.255582 3 F -0.255582 4 F -0.255582 5 F -0.255582 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1022.1132 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= -52.0724 YY= -52.0724 ZZ= -37.9361 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7121 YY= -4.7121 ZZ= 9.4242 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -536.8338 YYYY= -536.8338 ZZZZ= -37.2820 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -156.8137 XXZZ= -84.8245 YYZZ= -84.8245 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.185401733281D+02 E-N=-1.220419921945D+03 KE= 4.005623160132D+02 Symmetry AG KE= 1.783311173851D+02 Symmetry B1G KE= 1.290372372216D+01 Symmetry B2G KE= 6.450669588232D+00 Symmetry B3G KE= 6.450669588232D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.412767288022D+01 Symmetry B2U KE= 9.114923142463D+01 Symmetry B3U KE= 9.114923142463D+01 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 285 LenP2D= 1453. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 54. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 54 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.034936194 3 9 0.000000000 0.000000000 -0.034936194 4 9 0.034936194 0.000000000 0.000000000 5 9 -0.034936194 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034936194 RMS 0.018040973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034936194 RMS 0.021067318 Search for a local minimum. Step number 1 out of a maximum of 21 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 0.04448 R2 0.00000 0.04448 R3 0.00000 0.00000 0.04448 R4 0.00000 0.00000 0.00000 0.04448 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 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 A2 A3 A4 D1 D2 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.04448 0.04448 0.04448 Eigenvalues --- 0.04448 0.25000 0.25000 0.25000 RFO step: Lambda=-5.10854466D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.09045340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.57D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.04557 -0.03494 0.00000 -0.15000 -0.15000 4.89557 R2 5.04557 -0.03494 0.00000 -0.15000 -0.15000 4.89557 R3 5.04557 -0.03494 0.00000 -0.15000 -0.15000 4.89557 R4 5.04557 -0.03494 0.00000 -0.15000 -0.15000 4.89557 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.034936 0.000450 NO RMS Force 0.021067 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.090453 0.001200 NO Predicted change in Energy=-1.895999D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.590164 2.144098 0.000000 2 9 0 0.590164 2.144098 -2.590623 3 9 0 0.590164 2.144098 2.590623 4 9 0 -2.000459 2.144098 0.000000 5 9 0 3.180787 2.144098 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.590623 0.000000 3 F 2.590623 5.181247 0.000000 4 F 2.590623 3.663695 3.663695 0.000000 5 F 2.590623 3.663695 3.663695 5.181247 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 2.590623 0.000000 3 9 0 0.000000 -2.590623 0.000000 4 9 0 2.590623 0.000000 0.000000 5 9 0 -2.590623 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9818078 1.9818078 0.9909039 Standard basis: LANL2DZ (5D, 7F) There are 12 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 112 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 122.1722387361 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 285 LenP2D= 1469. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 44 RedAO= T NBF= 12 4 2 2 0 6 9 9 NBsUse= 44 1.00D-06 NBFU= 12 4 2 2 0 6 9 9 Defaulting to unpruned grid for atomic number 54. 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 (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (EG) (EG) (B2U) (EU) (EU) (A2G) (A2U) (B1G) (A1G) Virtual (EU) (EU) (A2U) (EU) (EU) (B2G) (B1G) (A1G) (EG) (EG) (B2U) (EU) (EU) (A2G) (A2U) (EU) (EU) (B1G) (A1G) (EU) (EU) (A1G) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.26D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 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 Defaulting to unpruned grid for atomic number 54. 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=1425958. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -414.411736949 A.U. after 12 cycles Convg = 0.5829D-08 -V/T = 2.0345 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 285 LenP2D= 1469. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 54. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 54 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.037025356 3 9 0.000000000 0.000000000 -0.037025356 4 9 0.037025356 0.000000000 0.000000000 5 9 -0.037025356 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037025356 RMS 0.019119812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037025356 RMS 0.022327130 Search for a local minimum. Step number 2 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.16D-02 DEPred=-1.90D-02 R= 1.14D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.02988 R2 -0.01460 0.02988 R3 -0.01460 -0.01460 0.02988 R4 -0.01460 -0.01460 -0.01460 0.02988 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 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 A2 A3 A4 D1 D2 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01393 0.00230 0.00230 0.04448 0.04448 Eigenvalues --- 0.04448 0.25000 0.25000 0.25000 RFO step: Lambda=-8.13413146D-02 EMin=-1.39277461D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.12060454 RMS(Int)= 0.03151935 Iteration 2 RMS(Cart)= 0.03151935 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.01D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89557 -0.03703 0.00000 -0.25227 -0.25227 4.64330 R2 4.89557 -0.03703 0.00000 -0.25227 -0.25227 4.64330 R3 4.89557 -0.03703 0.00000 -0.25227 -0.25227 4.64330 R4 4.89557 -0.03703 0.00000 -0.25227 -0.25227 4.64330 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.037025 0.000450 NO RMS Force 0.022327 0.000300 NO Maximum Displacement 0.252269 0.001800 NO RMS Displacement 0.152124 0.001200 NO Predicted change in Energy=-3.913410D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.590164 2.144098 0.000000 2 9 0 0.590164 2.144098 -2.457128 3 9 0 0.590164 2.144098 2.457128 4 9 0 -1.866965 2.144098 0.000000 5 9 0 3.047292 2.144098 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.457128 0.000000 3 F 2.457128 4.914257 0.000000 4 F 2.457128 3.474904 3.474904 0.000000 5 F 2.457128 3.474904 3.474904 4.914257 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 2.457128 0.000000 3 9 0 0.000000 -2.457128 0.000000 4 9 0 2.457128 0.000000 0.000000 5 9 0 -2.457128 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2029994 2.2029994 1.1014997 Standard basis: LANL2DZ (5D, 7F) There are 12 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 112 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 128.8098155184 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 287 LenP2D= 1495. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 44 RedAO= T NBF= 12 4 2 2 0 6 9 9 NBsUse= 44 1.00D-06 NBFU= 12 4 2 2 0 6 9 9 Defaulting to unpruned grid for atomic number 54. 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 (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (EG) (EG) (B2U) (EU) (EU) (A2G) (B1G) (A2U) (A1G) Virtual (EU) (EU) (A2U) (EU) (EU) (B2G) (B1G) (EG) (EG) (A1G) (B2U) (EU) (EU) (A2G) (A2U) (EU) (EU) (B1G) (A1G) (EU) (EU) (A1G) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.26D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 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 Defaulting to unpruned grid for atomic number 54. 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=1425958. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -414.450051359 A.U. after 14 cycles Convg = 0.1675D-09 -V/T = 2.0344 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 287 LenP2D= 1495. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 54. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 54 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.038307576 3 9 0.000000000 0.000000000 -0.038307576 4 9 0.038307576 0.000000000 0.000000000 5 9 -0.038307576 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.038307576 RMS 0.019781947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038307576 RMS 0.023100337 Search for a local minimum. Step number 3 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.83D-02 DEPred=-3.91D-02 R= 9.79D-01 SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.79D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03209 R2 -0.01239 0.03209 R3 -0.01239 -0.01239 0.03209 R4 -0.01239 -0.01239 -0.01239 0.03209 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 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 A2 A3 A4 D1 D2 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00508 0.00230 0.00230 0.04448 0.04448 Eigenvalues --- 0.04448 0.25000 0.25000 0.25000 RFO step: Lambda=-7.91986642D-02 EMin=-5.08275007D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.12060454 RMS(Int)= 0.13523632 Iteration 2 RMS(Cart)= 0.12060454 RMS(Int)= 0.01463178 Iteration 3 RMS(Cart)= 0.01463178 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64330 -0.03831 0.00000 -0.42426 -0.42426 4.21904 R2 4.64330 -0.03831 0.00000 -0.42426 -0.42426 4.21904 R3 4.64330 -0.03831 0.00000 -0.42426 -0.42426 4.21904 R4 4.64330 -0.03831 0.00000 -0.42426 -0.42426 4.21904 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.038308 0.000450 NO RMS Force 0.023100 0.000300 NO Maximum Displacement 0.424264 0.001800 NO RMS Displacement 0.255841 0.001200 NO Predicted change in Energy=-6.683990D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.590164 2.144098 0.000000 2 9 0 0.590164 2.144098 -2.232618 3 9 0 0.590164 2.144098 2.232618 4 9 0 -1.642454 2.144098 0.000000 5 9 0 2.822782 2.144098 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.232618 0.000000 3 F 2.232618 4.465235 0.000000 4 F 2.232618 3.157398 3.157398 0.000000 5 F 2.232618 3.157398 3.157398 4.465235 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 2.232618 0.000000 3 9 0 0.000000 -2.232618 0.000000 4 9 0 2.232618 0.000000 0.000000 5 9 0 -2.232618 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6683416 2.6683416 1.3341708 Standard basis: LANL2DZ (5D, 7F) There are 12 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 112 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 141.7628643314 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 291 LenP2D= 1523. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 44 RedAO= T NBF= 12 4 2 2 0 6 9 9 NBsUse= 44 1.00D-06 NBFU= 12 4 2 2 0 6 9 9 Defaulting to unpruned grid for atomic number 54. 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 (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (EG) (EG) (B2U) (B1G) (EU) (EU) (A2G) (A2U) (A1G) Virtual (EU) (EU) (A2U) (EU) (EU) (B2G) (B1G) (EG) (EG) (B2U) (A1G) (EU) (EU) (A2G) (A2U) (EU) (EU) (B1G) (A1G) (EU) (EU) (A1G) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.26D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 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 Defaulting to unpruned grid for atomic number 54. 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=1425958. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -414.508583807 A.U. after 13 cycles Convg = 0.1358D-08 -V/T = 2.0337 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 291 LenP2D= 1523. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 54. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 54 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.026484409 3 9 0.000000000 0.000000000 -0.026484409 4 9 0.026484409 0.000000000 0.000000000 5 9 -0.026484409 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026484409 RMS 0.013676490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026484409 RMS 0.015970699 Search for a local minimum. Step number 4 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.85D-02 DEPred=-6.68D-02 R= 8.76D-01 SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 8.76D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04033 R2 -0.00415 0.04033 R3 -0.00415 -0.00415 0.04033 R4 -0.00415 -0.00415 -0.00415 0.04033 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 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 A2 A3 A4 D1 D2 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02787 0.04448 0.04448 Eigenvalues --- 0.04448 0.25000 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.63610. Iteration 1 RMS(Cart)= 0.12060454 RMS(Int)= 0.04213698 Iteration 2 RMS(Cart)= 0.04213698 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.35D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21904 -0.02648 -0.26988 0.00000 -0.26988 3.94916 R2 4.21904 -0.02648 -0.26988 0.00000 -0.26988 3.94916 R3 4.21904 -0.02648 -0.26988 0.00000 -0.26988 3.94916 R4 4.21904 -0.02648 -0.26988 0.00000 -0.26988 3.94916 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.026484 0.000450 NO RMS Force 0.015971 0.000300 NO Maximum Displacement 0.269876 0.001800 NO RMS Displacement 0.162742 0.001200 NO Predicted change in Energy=-2.453070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.590164 2.144098 0.000000 2 9 0 0.590164 2.144098 -2.089805 3 9 0 0.590164 2.144098 2.089805 4 9 0 -1.499641 2.144098 0.000000 5 9 0 2.679969 2.144098 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.089805 0.000000 3 F 2.089805 4.179610 0.000000 4 F 2.089805 2.955431 2.955431 0.000000 5 F 2.089805 2.955431 2.955431 4.179610 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 2.089805 0.000000 3 9 0 0.000000 -2.089805 0.000000 4 9 0 2.089805 0.000000 0.000000 5 9 0 -2.089805 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0454992 3.0454992 1.5227496 Standard basis: LANL2DZ (5D, 7F) There are 12 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 112 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 151.4506053241 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 291 LenP2D= 1547. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 44 RedAO= T NBF= 12 4 2 2 0 6 9 9 NBsUse= 44 1.00D-06 NBFU= 12 4 2 2 0 6 9 9 Defaulting to unpruned grid for atomic number 54. 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 (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (B2U) (EU) (EU) (A2G) (A2U) (A1G) Virtual (EU) (EU) (A2U) (EU) (EU) (B2G) (EG) (EG) (B1G) (B2U) (A1G) (EU) (EU) (A2U) (A2G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A1G) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.26D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 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 Defaulting to unpruned grid for atomic number 54. 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=1425958. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -414.524645078 A.U. after 12 cycles Convg = 0.2058D-08 -V/T = 2.0326 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 291 LenP2D= 1547. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 54. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 54 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.000364322 3 9 0.000000000 0.000000000 0.000364322 4 9 -0.000364322 0.000000000 0.000000000 5 9 0.000364322 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364322 RMS 0.000188135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000364322 RMS 0.000219695 Search for a local minimum. Step number 5 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.61D-02 DEPred=-2.45D-02 R= 6.55D-01 SS= 1.41D+00 RLast= 5.40D-01 DXNew= 2.4000D+00 1.6193D+00 Trust test= 6.55D-01 RLast= 5.40D-01 DXMaxT set to 1.62D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05823 R2 0.01375 0.05823 R3 0.01375 0.01375 0.05823 R4 0.01375 0.01375 0.01375 0.05823 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 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 A2 A3 A4 D1 D2 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00230 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.04448 0.04448 0.04448 Eigenvalues --- 0.09949 0.25000 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00949. Iteration 1 RMS(Cart)= 0.00154469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94916 0.00036 0.00256 0.00000 0.00256 3.95172 R2 3.94916 0.00036 0.00256 0.00000 0.00256 3.95172 R3 3.94916 0.00036 0.00256 0.00000 0.00256 3.95172 R4 3.94916 0.00036 0.00256 0.00000 0.00256 3.95172 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000220 0.000300 YES Maximum Displacement 0.002562 0.001800 NO RMS Displacement 0.001545 0.001200 NO Predicted change in Energy=-2.427382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.590164 2.144098 0.000000 2 9 0 0.590164 2.144098 -2.091161 3 9 0 0.590164 2.144098 2.091161 4 9 0 -1.500997 2.144098 0.000000 5 9 0 2.681325 2.144098 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.091161 0.000000 3 F 2.091161 4.182321 0.000000 4 F 2.091161 2.957348 2.957348 0.000000 5 F 2.091161 2.957348 2.957348 4.182321 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 2.091161 0.000000 3 9 0 0.000000 -2.091161 0.000000 4 9 0 2.091161 0.000000 0.000000 5 9 0 -2.091161 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0415522 3.0415522 1.5207761 Standard basis: LANL2DZ (5D, 7F) There are 12 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 112 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 151.3524319402 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 291 LenP2D= 1547. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 44 RedAO= T NBF= 12 4 2 2 0 6 9 9 NBsUse= 44 1.00D-06 NBFU= 12 4 2 2 0 6 9 9 Defaulting to unpruned grid for atomic number 54. 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 (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (A2U) (EU) (EU) (B2G) (EG) (EG) (B2U) (B1G) (A1G) (EU) (EU) (A2U) (A2G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A1G) 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=1425958. Defaulting to unpruned grid for atomic number 54. SCF Done: E(RB3LYP) = -414.524646924 A.U. after 7 cycles Convg = 0.1149D-08 -V/T = 2.0326 16 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 2325 LenC2= 291 LenP2D= 1547. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 54. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 54 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000003538 3 9 0.000000000 0.000000000 -0.000003538 4 9 0.000003538 0.000000000 0.000000000 5 9 -0.000003538 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003538 RMS 0.000002133 Search for a local minimum. Step number 6 out of a maximum of 21 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 4 5 6 DE= -1.85D-06 DEPred=-2.43D-06 R= 7.61D-01 SS= 1.41D+00 RLast= 5.12D-03 DXNew= 2.7233D+00 1.5370D-02 Trust test= 7.61D-01 RLast= 5.12D-03 DXMaxT set to 1.62D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06926 R2 0.02478 0.06926 R3 0.02478 0.02478 0.06926 R4 0.02478 0.02478 0.02478 0.06926 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 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 A2 A3 A4 D1 D2 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00230 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.04448 0.04448 0.04448 Eigenvalues --- 0.14361 0.25000 0.25000 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.31396313D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99038 0.00962 Iteration 1 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.85D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95172 0.00000 -0.00002 0.00000 -0.00002 3.95170 R2 3.95172 0.00000 -0.00002 0.00000 -0.00002 3.95170 R3 3.95172 0.00000 -0.00002 0.00000 -0.00002 3.95170 R4 3.95172 0.00000 -0.00002 0.00000 -0.00002 3.95170 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-1.743010D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0912 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0912 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0912 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0912 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A4 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,5,3) 0.0 -DE/DX = 0.0 ! ! D3 D(1,2,5,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.590164 2.144098 0.000000 2 9 0 0.590164 2.144098 -2.091161 3 9 0 0.590164 2.144098 2.091161 4 9 0 -1.500997 2.144098 0.000000 5 9 0 2.681325 2.144098 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.091161 0.000000 3 F 2.091161 4.182321 0.000000 4 F 2.091161 2.957348 2.957348 0.000000 5 F 2.091161 2.957348 2.957348 4.182321 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 2.091161 0.000000 3 9 0 0.000000 -2.091161 0.000000 4 9 0 2.091161 0.000000 0.000000 5 9 0 -2.091161 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0415522 3.0415522 1.5207761 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (A2U) (EU) (EU) (B2G) (EG) (EG) (B2U) (B1G) (A1G) (EU) (EU) (A2U) (A2G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -24.73481 -24.73481 -24.73480 -24.73480 -1.21896 Alpha occ. eigenvalues -- -1.18872 -1.18872 -1.17566 -0.95763 -0.59913 Alpha occ. eigenvalues -- -0.59913 -0.55367 -0.45087 -0.45038 -0.43794 Alpha occ. eigenvalues -- -0.43794 -0.43450 -0.43450 -0.43417 -0.42219 Alpha occ. eigenvalues -- -0.40065 -0.40012 Alpha virt. eigenvalues -- -0.22788 -0.22788 0.33824 0.37064 0.37064 Alpha virt. eigenvalues -- 0.62155 0.74425 0.74425 0.79161 0.81053 Alpha virt. eigenvalues -- 0.81695 0.82719 0.82719 0.85520 0.91955 Alpha virt. eigenvalues -- 0.94500 0.94500 1.25661 1.30254 1.70129 Alpha virt. eigenvalues -- 1.70129 13.38503 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 6.264042 -0.012000 -0.012000 -0.012000 -0.012000 2 F -0.012000 9.464698 0.000411 -0.003560 -0.003560 3 F -0.012000 0.000411 9.464698 -0.003560 -0.003560 4 F -0.012000 -0.003560 -0.003560 9.464698 0.000411 5 F -0.012000 -0.003560 -0.003560 0.000411 9.464698 Mulliken atomic charges: 1 1 Xe 1.783958 2 F -0.445990 3 F -0.445990 4 F -0.445990 5 F -0.445990 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe 1.783958 2 F -0.445990 3 F -0.445990 4 F -0.445990 5 F -0.445990 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 666.6110 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= -51.7406 YY= -51.7406 ZZ= -36.9826 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9194 YY= -4.9194 ZZ= 9.8387 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.2104 YYYY= -369.2104 ZZZZ= -35.0621 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.5317 XXZZ= -56.7350 YYZZ= -56.7350 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.513524319402D+02 E-N=-1.285959652515D+03 KE= 4.014367353258D+02 Symmetry AG KE= 1.784563896716D+02 Symmetry B1G KE= 1.254963445742D+01 Symmetry B2G KE= 6.273442206332D+00 Symmetry B3G KE= 6.273442206332D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.407408163051D+01 Symmetry B2U KE= 9.190487257683D+01 Symmetry B3U KE= 9.190487257683D+01 1|1|UNPC-CHWS-270|FOpt|RB3LYP|LANL2DZ|F4Xe1|DS2909|31-Oct-2011|0||# op t b3lyp/lanl2dz geom=connectivity||Title Card Required||0,1|Xe,0.59016 393,2.14409836,0.|F,0.59016393,2.14409836,-2.0911607348|F,0.59016393,2 .14409836,2.0911607348|F,-1.5009968048,2.14409836,0.|F,2.6813246648,2. 14409836,0.||Version=IA32W-G09RevB.01|State=1-A1G|HF=-414.5246469|RMSD =1.149e-009|RMSF=1.827e-006|Dipole=0.,0.,0.|Quadrupole=-3.6574176,7.31 48353,-3.6574176,0.,0.,0.|PG=D04H [O(Xe1),2C2'(F1.F1)]||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 15:23:10 2011.