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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\cis_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; ------------ cis geom opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Xe -0.16234 1.61078 0. F -0.16234 1.61078 2.67 F 2.50766 1.61078 0. Cl -3.24234 1.61078 0. Cl -0.16234 1.61078 -3.08 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) 3.08 estimate D2E/DX2 ! ! R4 R(1,5) 3.08 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(4,1,5) 90.0 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D3 D(1,2,4,3) 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 -0.162338 1.610779 0.000000 2 9 0 -0.162338 1.610779 2.670000 3 9 0 2.507662 1.610779 0.000000 4 17 0 -3.242338 1.610779 0.000000 5 17 0 -0.162338 1.610779 -3.080000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.670000 0.000000 3 F 2.670000 3.775950 0.000000 4 Cl 3.080000 4.076187 5.750000 0.000000 5 Cl 3.080000 5.750000 4.076187 4.355778 0.000000 Stoichiometry Cl2F2Xe Framework group C2V[C2(Xe),SGV(Cl2F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.377969 2 9 0 0.000000 1.887975 2.265944 3 9 0 0.000000 -1.887975 2.265944 4 17 0 0.000000 2.177889 -1.799920 5 17 0 0.000000 -2.177889 -1.799920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1483443 1.0817969 0.5570389 Standard basis: LANL2DZ (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 86 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 93.0407231469 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 251 LenP2D= 971. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 42 RedAO= T NBF= 17 4 6 15 NBsUse= 42 1.00D-06 NBFU= 17 4 6 15 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 (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (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=1338610. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. EnCoef did 100 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 100 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -244.694770426 A.U. after 23 cycles Convg = 0.5052D-08 -V/T = 2.1460 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.70647 -24.70647 -1.11341 -1.11204 -0.93627 Alpha occ. eigenvalues -- -0.82905 -0.82691 -0.49590 -0.49572 -0.47382 Alpha occ. eigenvalues -- -0.38559 -0.38520 -0.38342 -0.38340 -0.37306 Alpha occ. eigenvalues -- -0.36850 -0.36340 -0.36223 -0.36133 -0.35957 Alpha virt. eigenvalues -- -0.30920 -0.30905 0.34665 0.42194 0.42226 Alpha virt. eigenvalues -- 0.62588 0.63957 0.65169 0.65192 0.65990 Alpha virt. eigenvalues -- 0.67776 0.81130 0.81230 0.83119 0.83654 Alpha virt. eigenvalues -- 0.87054 0.87295 1.39708 1.40627 4.58372 Alpha virt. eigenvalues -- 4.72354 12.88763 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 7.051706 0.029803 0.029803 0.041388 0.041388 2 F 0.029803 9.264997 -0.000270 -0.000526 0.000012 3 F 0.029803 -0.000270 9.264997 0.000012 -0.000526 4 Cl 0.041388 -0.000526 0.000012 7.069170 -0.001102 5 Cl 0.041388 0.000012 -0.000526 -0.001102 7.069170 Mulliken atomic charges: 1 1 Xe 0.805912 2 F -0.294015 3 F -0.294015 4 Cl -0.108941 5 Cl -0.108941 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe 0.805912 2 F -0.294015 3 F -0.294015 4 Cl -0.108941 5 Cl -0.108941 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1098.0148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.9941 Tot= 2.9941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9450 YY= -63.7318 ZZ= -65.8002 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8807 YY= -2.9062 ZZ= -4.9745 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 9.7331 XYY= 0.0000 XXY= 0.0000 XXZ= 14.0062 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.4968 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.1186 YYYY= -964.6485 ZZZZ= -889.2229 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -172.4738 XXZZ= -154.2572 YYZZ= -312.3191 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.304072314692D+01 E-N=-7.532349350552D+02 KE= 2.135184838780D+02 Symmetry A1 KE= 9.826920928827D+01 Symmetry A2 KE= 8.194244252997D+00 Symmetry B1 KE= 9.375820316239D+00 Symmetry B2 KE= 9.767921002048D+01 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 251 LenP2D= 971. 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 0.010115585 0.000000000 0.010115585 2 9 -0.000344022 0.000000000 -0.028354806 3 9 -0.028354806 0.000000000 -0.000344022 4 17 0.018422783 0.000000000 0.000160460 5 17 0.000160460 0.000000000 0.018422783 ------------------------------------------------------------------- Cartesian Forces: Max 0.028354806 RMS 0.012888564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028354806 RMS 0.014425014 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 0.03412 R4 0.00000 0.00000 0.00000 0.03412 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 0.03412 0.03412 0.04448 Eigenvalues --- 0.04448 0.25000 0.25000 0.25000 RFO step: Lambda=-3.15096503D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.09006171 RMS(Int)= 0.00002357 Iteration 2 RMS(Cart)= 0.00005935 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.04557 -0.02835 0.00000 -0.16952 -0.16952 4.87605 R2 5.04557 -0.02835 0.00000 -0.16952 -0.16952 4.87605 R3 5.82036 -0.01842 0.00000 -0.12752 -0.12752 5.69283 R4 5.82036 -0.01842 0.00000 -0.12752 -0.12752 5.69283 A1 1.57080 0.00107 0.00000 0.00172 0.00172 1.57252 A2 1.57080 -0.00067 0.00000 -0.00108 -0.00108 1.56972 A3 1.57080 -0.00067 0.00000 -0.00108 -0.00108 1.56972 A4 1.57080 0.00027 0.00000 0.00043 0.00043 1.57123 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.028355 0.000450 NO RMS Force 0.014425 0.000300 NO Maximum Displacement 0.160522 0.001800 NO RMS Displacement 0.090063 0.001200 NO Predicted change in Energy=-1.248133D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.157578 1.610779 0.004760 2 9 0 -0.159802 1.610779 2.585055 3 9 0 2.422718 1.610779 0.002535 4 17 0 -3.170096 1.610779 0.005408 5 17 0 -0.156930 1.610779 -3.007758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.580296 0.000000 3 F 2.580296 3.652235 0.000000 4 Cl 3.012518 3.964398 5.592814 0.000000 5 Cl 3.012518 5.592814 3.964398 4.261260 0.000000 Stoichiometry Cl2F2Xe Framework group C2V[C2(Xe),SGV(Cl2F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.373555 2 9 0 0.000000 1.826117 2.196526 3 9 0 0.000000 -1.826117 2.196526 4 17 0 0.000000 2.130630 -1.756159 5 17 0 0.000000 -2.130630 -1.756159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2118953 1.1377381 0.5868232 Standard basis: LANL2DZ (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 86 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 95.7676758724 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 251 LenP2D= 981. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 42 RedAO= T NBF= 17 4 6 15 NBsUse= 42 1.00D-06 NBFU= 17 4 6 15 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) 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=1338610. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.709239538 A.U. after 17 cycles Convg = 0.6729D-08 -V/T = 2.1459 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 251 LenP2D= 981. 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 0.011136512 0.000000000 0.011136512 2 9 -0.000257119 0.000000000 -0.029209745 3 9 -0.029209745 0.000000000 -0.000257119 4 17 0.018165394 0.000000000 0.000164958 5 17 0.000164958 0.000000000 0.018165394 ------------------------------------------------------------------- Cartesian Forces: Max 0.029209745 RMS 0.013202555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029209513 RMS 0.014671569 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= -1.45D-02 DEPred=-1.25D-02 R= 1.16D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.16D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.02571 R2 -0.01877 0.02571 R3 -0.00796 -0.00796 0.02866 R4 -0.00796 -0.00796 -0.00546 0.02866 A1 -0.00017 -0.00017 0.00083 0.00083 0.24961 A2 -0.00024 -0.00024 -0.00042 -0.00042 0.00013 A3 -0.00024 -0.00024 -0.00042 -0.00042 0.00013 A4 0.00064 0.00064 0.00000 0.00000 0.00012 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 0.24995 A3 -0.00005 0.24995 A4 -0.00003 -0.00003 0.24994 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 --- -0.00281 0.00230 0.00230 0.03295 0.03412 Eigenvalues --- 0.04448 0.24949 0.24998 0.25000 RFO step: Lambda=-5.00781471D-02 EMin=-2.81381554D-03 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)= 0.11692744 RMS(Int)= 0.04412643 Iteration 2 RMS(Cart)= 0.03948926 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.71D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.87605 -0.02921 0.00000 -0.30348 -0.30348 4.57257 R2 4.87605 -0.02921 0.00000 -0.30348 -0.30348 4.57257 R3 5.69283 -0.01817 0.00000 -0.18754 -0.18754 5.50530 R4 5.69283 -0.01817 0.00000 -0.18754 -0.18754 5.50530 A1 1.57252 0.00079 0.00000 0.00202 0.00202 1.57454 A2 1.56972 -0.00058 0.00000 -0.00198 -0.00198 1.56774 A3 1.56972 -0.00058 0.00000 -0.00198 -0.00198 1.56774 A4 1.57123 0.00038 0.00000 0.00193 0.00193 1.57315 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.029210 0.000450 NO RMS Force 0.014672 0.000300 NO Maximum Displacement 0.280479 0.001800 NO RMS Displacement 0.150560 0.001200 NO Predicted change in Energy=-2.490481D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.145401 1.610779 0.016936 2 9 0 -0.149936 1.610779 2.436632 3 9 0 2.274295 1.610779 0.012402 4 17 0 -3.058678 1.610779 0.020370 5 17 0 -0.141968 1.610779 -2.896340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.419700 0.000000 3 F 2.419700 3.428380 0.000000 4 Cl 2.913279 3.781416 5.332979 0.000000 5 Cl 2.913279 5.332979 3.781416 4.124851 0.000000 Stoichiometry Cl2F2Xe Framework group C2V[C2(Xe),SGV(Cl2F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.369975 2 9 0 0.000000 1.714190 2.077752 3 9 0 0.000000 -1.714190 2.077752 4 17 0 0.000000 2.062425 -1.687595 5 17 0 0.000000 -2.062425 -1.687595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3268848 1.2352271 0.6397082 Standard basis: LANL2DZ (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 86 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 100.7601678660 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 251 LenP2D= 995. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 42 RedAO= T NBF= 17 4 6 15 NBsUse= 42 1.00D-06 NBFU= 17 4 6 15 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) 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=1338610. 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) = -244.733121812 A.U. after 16 cycles Convg = 0.3944D-08 -V/T = 2.1456 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 251 LenP2D= 995. 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 0.009731036 0.000000000 0.009731036 2 9 0.000060926 0.000000000 -0.026672057 3 9 -0.026672057 0.000000000 0.000060926 4 17 0.016721402 0.000000000 0.000158693 5 17 0.000158693 0.000000000 0.016721402 ------------------------------------------------------------------- Cartesian Forces: Max 0.026672057 RMS 0.012031768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026672124 RMS 0.013425727 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= -2.39D-02 DEPred=-2.49D-02 R= 9.59D-01 SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.59D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.02989 R2 -0.01460 0.02989 R3 -0.00561 -0.00561 0.02999 R4 -0.00561 -0.00561 -0.00413 0.02999 A1 -0.00111 -0.00111 0.00029 0.00029 0.25029 A2 -0.00005 -0.00005 -0.00030 -0.00030 -0.00013 A3 -0.00005 -0.00005 -0.00030 -0.00030 -0.00013 A4 0.00121 0.00121 0.00032 0.00032 -0.00003 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 0.25006 A3 0.00006 0.25006 A4 0.00000 0.00000 0.25002 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 --- 0.00230 0.00230 0.00816 0.03297 0.03412 Eigenvalues --- 0.04448 0.25000 0.25004 0.25042 RFO step: Lambda=-3.62032954D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.66836. Iteration 1 RMS(Cart)= 0.12091269 RMS(Int)= 0.13942450 Iteration 2 RMS(Cart)= 0.09917925 RMS(Int)= 0.04376224 Iteration 3 RMS(Cart)= 0.03913801 RMS(Int)= 0.00000013 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.38D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57257 -0.02667 -0.50632 0.00371 -0.50261 4.06996 R2 4.57257 -0.02667 -0.50632 0.00371 -0.50261 4.06996 R3 5.50530 -0.01672 -0.31288 -0.01089 -0.32377 5.18153 R4 5.50530 -0.01672 -0.31288 -0.01089 -0.32377 5.18153 A1 1.57454 -0.00028 0.00338 -0.00884 -0.00546 1.56908 A2 1.56774 -0.00023 -0.00330 0.00197 -0.00132 1.56642 A3 1.56774 -0.00023 -0.00330 0.00197 -0.00132 1.56642 A4 1.57315 0.00075 0.00321 0.00490 0.00811 1.58126 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.026672 0.000450 NO RMS Force 0.013426 0.000300 NO Maximum Displacement 0.473390 0.001800 NO RMS Displacement 0.253623 0.001200 NO Predicted change in Energy=-3.472812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.129940 1.610779 0.032397 2 9 0 -0.128094 1.610779 2.186125 3 9 0 2.023788 1.610779 0.034244 4 17 0 -2.871852 1.610779 0.046748 5 17 0 -0.115590 1.610779 -2.709514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.153729 0.000000 3 F 2.153729 3.043220 0.000000 4 Cl 2.741949 3.479244 4.895655 0.000000 5 Cl 2.741949 4.895655 3.479244 3.897943 0.000000 Stoichiometry Cl2F2Xe Framework group C2V[C2(Xe),SGV(Cl2F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.359802 2 9 0 0.000000 1.521610 1.884023 3 9 0 0.000000 -1.521610 1.884023 4 17 0 0.000000 1.948972 -1.568875 5 17 0 0.000000 -1.948972 -1.568875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5611255 1.4291115 0.7461022 Standard basis: LANL2DZ (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 86 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 110.5169613849 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1016. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 42 RedAO= T NBF= 17 4 6 15 NBsUse= 42 1.00D-06 NBFU= 17 4 6 15 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) 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=1338610. 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) = -244.758059650 A.U. after 16 cycles Convg = 0.1847D-08 -V/T = 2.1440 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1016. 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 -0.009145345 0.000000000 -0.009145345 2 9 0.001470680 0.000000000 0.000500826 3 9 0.000500826 0.000000000 0.001470680 4 17 0.006923118 0.000000000 0.000250721 5 17 0.000250721 0.000000000 0.006923118 ------------------------------------------------------------------- Cartesian Forces: Max 0.009145345 RMS 0.004227584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006921711 RMS 0.003428302 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= -2.49D-02 DEPred=-3.47D-02 R= 7.18D-01 SS= 1.41D+00 RLast= 8.46D-01 DXNew= 1.4270D+00 2.5367D+00 Trust test= 7.18D-01 RLast= 8.46D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04905 R2 0.00457 0.04905 R3 0.00042 0.00042 0.03157 R4 0.00042 0.00042 -0.00256 0.03157 A1 -0.00511 -0.00511 -0.00125 -0.00125 0.25088 A2 0.00099 0.00099 0.00005 0.00005 -0.00032 A3 0.00099 0.00099 0.00005 0.00005 -0.00032 A4 0.00313 0.00313 0.00115 0.00115 -0.00024 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 0.25011 A3 0.00011 0.25011 A4 0.00009 0.00009 0.25006 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 0.02896 0.03412 0.04448 Eigenvalues --- 0.05326 0.25000 0.25004 0.25154 RFO step: Lambda=-2.50193733D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.06326. Iteration 1 RMS(Cart)= 0.06657355 RMS(Int)= 0.00021052 Iteration 2 RMS(Cart)= 0.00046481 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.93D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06996 0.00050 -0.03180 0.06342 0.03162 4.10158 R2 4.06996 0.00050 -0.03180 0.06342 0.03162 4.10158 R3 5.18153 -0.00692 -0.02048 -0.17561 -0.19609 4.98544 R4 5.18153 -0.00692 -0.02048 -0.17561 -0.19609 4.98544 A1 1.56908 -0.00486 -0.00035 -0.01942 -0.01976 1.54932 A2 1.56642 0.00112 -0.00008 0.00435 0.00427 1.57069 A3 1.56642 0.00112 -0.00008 0.00435 0.00427 1.57069 A4 1.58126 0.00261 0.00051 0.01072 0.01123 1.59250 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006922 0.000450 NO RMS Force 0.003428 0.000300 NO Maximum Displacement 0.137270 0.001800 NO RMS Displacement 0.066695 0.001200 NO Predicted change in Energy=-1.658907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.161186 1.610779 0.001151 2 9 0 -0.137877 1.610779 2.171488 3 9 0 2.009150 1.610779 0.024460 4 17 0 -2.799212 1.610779 0.029775 5 17 0 -0.132563 1.610779 -2.636874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.170461 0.000000 3 F 2.170461 3.036355 0.000000 4 Cl 2.638181 3.416085 4.808364 0.000000 5 Cl 2.638181 4.808364 3.416085 3.771211 0.000000 Stoichiometry Cl2F2Xe Framework group C2V[C2(Xe),SGV(Cl2F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.328431 2 9 0 0.000000 1.518177 1.879573 3 9 0 0.000000 -1.518177 1.879573 4 17 0 0.000000 1.885606 -1.516694 5 17 0 0.000000 -1.885606 -1.516694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6353616 1.5030238 0.7832013 Standard basis: LANL2DZ (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 86 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 111.9513576980 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1019. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 42 RedAO= T NBF= 17 4 6 15 NBsUse= 42 1.00D-06 NBFU= 17 4 6 15 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) Virtual (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) 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=1338610. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.758041655 A.U. after 14 cycles Convg = 0.5801D-08 -V/T = 2.1439 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1019. 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 0.010954967 0.000000000 0.010954967 2 9 0.000578921 0.000000000 -0.004157854 3 9 -0.004157854 0.000000000 0.000578921 4 17 -0.007900122 0.000000000 0.000524088 5 17 0.000524088 0.000000000 -0.007900122 ------------------------------------------------------------------- Cartesian Forces: Max 0.010954967 RMS 0.005168118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007905343 RMS 0.003939762 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 1.80D-05 DEPred=-1.66D-03 R=-1.08D-02 Trust test=-1.08D-02 RLast= 2.82D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05142 R2 0.00693 0.05142 R3 -0.00691 -0.00691 0.05426 R4 -0.00691 -0.00691 0.02014 0.05426 A1 -0.00363 -0.00363 -0.00653 -0.00653 0.24240 A2 0.00100 0.00100 0.00014 0.00014 0.00147 A3 0.00100 0.00100 0.00014 0.00014 0.00147 A4 0.00163 0.00163 0.00624 0.00624 0.00466 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 0.24978 A3 -0.00022 0.24978 A4 -0.00103 -0.00103 0.24739 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. Quartic linear search produced a step of -0.48790. Iteration 1 RMS(Cart)= 0.03259686 RMS(Int)= 0.00004928 Iteration 2 RMS(Cart)= 0.00010957 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.59D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10158 -0.00415 -0.01543 0.00000 -0.01543 4.08615 R2 4.10158 -0.00415 -0.01543 0.00000 -0.01543 4.08615 R3 4.98544 0.00791 0.09567 0.00000 0.09567 5.08111 R4 4.98544 0.00791 0.09567 0.00000 0.09567 5.08111 A1 1.54932 -0.00246 0.00964 0.00000 0.00964 1.55896 A2 1.57069 0.00009 -0.00208 0.00000 -0.00208 1.56860 A3 1.57069 0.00009 -0.00208 0.00000 -0.00208 1.56860 A4 1.59250 0.00228 -0.00548 0.00000 -0.00548 1.58702 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007905 0.000450 NO RMS Force 0.003940 0.000300 NO Maximum Displacement 0.067037 0.001800 NO RMS Displacement 0.032571 0.001200 NO Predicted change in Energy=-8.518623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.145966 1.610779 0.016372 2 9 0 -0.133170 1.610779 2.178631 3 9 0 2.016294 1.610779 0.029168 4 17 0 -2.834686 1.610779 0.038177 5 17 0 -0.124160 1.610779 -2.672349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.162298 0.000000 3 F 2.162298 3.039800 0.000000 4 Cl 2.688809 3.446699 4.850988 0.000000 5 Cl 2.688809 4.850988 3.446699 3.833263 0.000000 Stoichiometry Cl2F2Xe Framework group C2V[C2(Xe),SGV(Cl2F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.343708 2 9 0 0.000000 1.519900 1.881705 3 9 0 0.000000 -1.519900 1.881705 4 17 0 0.000000 1.916631 -1.542086 5 17 0 0.000000 -1.916631 -1.542086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5987982 1.4661810 0.7648103 Standard basis: LANL2DZ (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 86 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 111.2383920209 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1018. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 42 RedAO= T NBF= 17 4 6 15 NBsUse= 42 1.00D-06 NBFU= 17 4 6 15 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) Virtual (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) 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=1338610. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. Rare condition: small coef for last iteration: 0.000D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.758820649 A.U. after 14 cycles Convg = 0.8917D-08 -V/T = 2.1440 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1018. 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 0.000508750 0.000000000 0.000508750 2 9 0.001034223 0.000000000 -0.001944854 3 9 -0.001944854 0.000000000 0.001034223 4 17 0.000048816 0.000000000 0.000353064 5 17 0.000353064 0.000000000 0.000048816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944854 RMS 0.000835698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003653687 RMS 0.001580298 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05194 R2 0.00746 0.05194 R3 -0.00710 -0.00710 0.05067 R4 -0.00710 -0.00710 0.01655 0.05067 A1 -0.00382 -0.00382 -0.00667 -0.00667 0.24245 A2 0.00106 0.00106 0.00027 0.00027 0.00146 A3 0.00106 0.00106 0.00027 0.00027 0.00146 A4 0.00170 0.00170 0.00613 0.00613 0.00463 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 0.24978 A3 -0.00022 0.24978 A4 -0.00101 -0.00101 0.24740 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 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03412 0.04448 0.04777 Eigenvalues --- 0.07775 0.24010 0.25000 0.25041 RFO step: Lambda=-2.36165548D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.02415024 RMS(Int)= 0.00009065 Iteration 2 RMS(Cart)= 0.00012830 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.25D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08615 -0.00194 0.00000 -0.03667 -0.03667 4.04948 R2 4.08615 -0.00194 0.00000 -0.03667 -0.03667 4.04948 R3 5.08111 -0.00005 0.00000 -0.01112 -0.01112 5.06999 R4 5.08111 -0.00005 0.00000 -0.01112 -0.01112 5.06999 A1 1.55896 -0.00365 0.00000 -0.01707 -0.01707 1.54189 A2 1.56860 0.00062 0.00000 0.00296 0.00296 1.57156 A3 1.56860 0.00062 0.00000 0.00296 0.00296 1.57156 A4 1.58702 0.00242 0.00000 0.01115 0.01115 1.59817 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003654 0.000450 NO RMS Force 0.001580 0.000300 NO Maximum Displacement 0.044407 0.001800 NO RMS Displacement 0.024127 0.001200 NO Predicted change in Energy=-1.184822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.149874 1.610779 0.012464 2 9 0 -0.118905 1.610779 2.155132 3 9 0 1.992795 1.610779 0.043432 4 17 0 -2.832545 1.610779 0.049179 5 17 0 -0.113159 1.610779 -2.670207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.142892 0.000000 3 F 2.142892 2.986395 0.000000 4 Cl 2.682922 3.434950 4.825343 0.000000 5 Cl 2.682922 4.825343 3.434950 3.845792 0.000000 Stoichiometry Cl2F2Xe Framework group C2V[C2(Xe),SGV(Cl2F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.339125 2 9 0 0.000000 1.493197 1.876118 3 9 0 0.000000 -1.493197 1.876118 4 17 0 0.000000 1.922896 -1.531849 5 17 0 0.000000 -1.922896 -1.531849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6162012 1.4720525 0.7703813 Standard basis: LANL2DZ (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 86 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 111.9752325062 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1020. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 42 RedAO= T NBF= 17 4 6 15 NBsUse= 42 1.00D-06 NBFU= 17 4 6 15 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) Virtual (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) 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=1338610. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -244.758910902 A.U. after 15 cycles Convg = 0.1616D-08 -V/T = 2.1438 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1020. 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 -0.002394761 0.000000000 -0.002394761 2 9 0.001035371 0.000000000 0.001742780 3 9 0.001742780 0.000000000 0.001035371 4 17 -0.000617739 0.000000000 0.000234350 5 17 0.000234350 0.000000000 -0.000617739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394761 RMS 0.001170793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003354007 RMS 0.001440407 Search for a local minimum. Step number 7 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 5 4 6 7 DE= -9.03D-05 DEPred=-1.18D-04 R= 7.62D-01 SS= 1.41D+00 RLast= 5.81D-02 DXNew= 1.2000D+00 1.7416D-01 Trust test= 7.62D-01 RLast= 5.81D-02 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08000 R2 0.03551 0.08000 R3 0.00434 0.00434 0.05472 R4 0.00434 0.00434 0.02060 0.05472 A1 -0.02643 -0.02643 -0.01920 -0.01920 0.18655 A2 0.00671 0.00671 0.00322 0.00322 0.01154 A3 0.00671 0.00671 0.00322 0.00322 0.01154 A4 0.01302 0.01302 0.01277 0.01277 0.04037 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 0.24803 A3 -0.00197 0.24803 A4 -0.00759 -0.00759 0.22482 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 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03412 0.04448 0.06232 Eigenvalues --- 0.09176 0.19314 0.25000 0.25101 RFO step: Lambda=-1.07786988D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.19578. Iteration 1 RMS(Cart)= 0.01421412 RMS(Int)= 0.00007412 Iteration 2 RMS(Cart)= 0.00010948 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.96D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04948 0.00176 0.00718 0.00201 0.00919 4.05867 R2 4.04948 0.00176 0.00718 0.00201 0.00919 4.05867 R3 5.06999 0.00062 0.00218 -0.00185 0.00032 5.07031 R4 5.06999 0.00062 0.00218 -0.00185 0.00032 5.07031 A1 1.54189 -0.00335 0.00334 -0.02149 -0.01814 1.52375 A2 1.57156 0.00074 -0.00058 0.00425 0.00367 1.57524 A3 1.57156 0.00074 -0.00058 0.00425 0.00367 1.57524 A4 1.59817 0.00188 -0.00218 0.01298 0.01080 1.60896 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003354 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.022358 0.001800 NO RMS Displacement 0.014286 0.001200 NO Predicted change in Energy=-5.975357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.157593 1.610779 0.004744 2 9 0 -0.107074 1.610779 2.151907 3 9 0 1.989570 1.610779 0.055264 4 17 0 -2.840199 1.610779 0.055946 5 17 0 -0.106392 1.610779 -2.677861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.147757 0.000000 3 F 2.147757 2.965102 0.000000 4 Cl 2.683094 3.444274 4.829768 0.000000 5 Cl 2.683094 4.829768 3.444274 3.866186 0.000000 Stoichiometry Cl2F2Xe Framework group C2V[C2(Xe),SGV(Cl2F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.332937 2 9 0 0.000000 1.482551 1.886933 3 9 0 0.000000 -1.482551 1.886933 4 17 0 0.000000 1.933093 -1.527747 5 17 0 0.000000 -1.933093 -1.527747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6155363 1.4654528 0.7684195 Standard basis: LANL2DZ (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 86 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 111.8955616642 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1020. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 42 RedAO= T NBF= 17 4 6 15 NBsUse= 42 1.00D-06 NBFU= 17 4 6 15 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) Virtual (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) 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=1338610. 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) = -244.759003281 A.U. after 15 cycles Convg = 0.1719D-08 -V/T = 2.1438 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1020. 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 -0.000610509 0.000000000 -0.000610509 2 9 0.000690647 0.000000000 0.000510830 3 9 0.000510830 0.000000000 0.000690647 4 17 -0.000700084 0.000000000 0.000109116 5 17 0.000109116 0.000000000 -0.000700084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700084 RMS 0.000463708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002186530 RMS 0.000856667 Search for a local minimum. Step number 8 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 5 4 6 7 8 DE= -9.24D-05 DEPred=-5.98D-05 R= 1.55D+00 SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.2000D+00 7.6015D-02 Trust test= 1.55D+00 RLast= 2.53D-02 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07675 R2 0.03227 0.07675 R3 -0.00308 -0.00308 0.05414 R4 -0.00308 -0.00308 0.02001 0.05414 A1 -0.00872 -0.00872 0.00188 0.00188 0.11339 A2 0.00155 0.00155 -0.00040 -0.00040 0.02991 A3 0.00155 0.00155 -0.00040 -0.00040 0.02991 A4 0.00562 0.00562 -0.00107 -0.00107 0.07679 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 0.24379 A3 -0.00621 0.24379 A4 -0.01749 -0.01749 0.20819 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 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03412 0.04448 0.05313 Eigenvalues --- 0.07311 0.11416 0.25000 0.25193 RFO step: Lambda=-5.13445093D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.19419. Iteration 1 RMS(Cart)= 0.03247026 RMS(Int)= 0.00032105 Iteration 2 RMS(Cart)= 0.00035776 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05867 0.00053 0.01098 -0.00994 0.00103 4.05971 R2 4.05867 0.00053 0.01098 -0.00994 0.00103 4.05971 R3 5.07031 0.00070 0.00039 0.01049 0.01088 5.08119 R4 5.07031 0.00070 0.00039 0.01049 0.01088 5.08119 A1 1.52375 -0.00219 -0.02167 -0.01590 -0.03757 1.48618 A2 1.57524 0.00057 0.00439 0.00423 0.00861 1.58385 A3 1.57524 0.00057 0.00439 0.00423 0.00861 1.58385 A4 1.60896 0.00105 0.01290 0.00744 0.02034 1.62930 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002187 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.052839 0.001800 NO RMS Displacement 0.032640 0.001200 NO Predicted change in Energy=-6.557416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.169977 1.610779 -0.007639 2 9 0 -0.079113 1.610779 2.138743 3 9 0 1.976406 1.610779 0.083225 4 17 0 -2.857676 1.610779 0.071009 5 17 0 -0.091328 1.610779 -2.695339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.148305 0.000000 3 F 2.148305 2.906942 0.000000 4 Cl 2.688850 3.463515 4.834097 0.000000 5 Cl 2.688850 4.834097 3.463515 3.912207 0.000000 Stoichiometry Cl2F2Xe Framework group C2V[C2(Xe),SGV(Cl2F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.323116 2 9 0 0.000000 1.453471 1.905088 3 9 0 0.000000 -1.453471 1.905088 4 17 0 0.000000 1.956103 -1.521761 5 17 0 0.000000 -1.956103 -1.521761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6129424 1.4527533 0.7643314 Standard basis: LANL2DZ (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 86 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 111.9296573785 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1020. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 42 RedAO= T NBF= 17 4 6 15 NBsUse= 42 1.00D-06 NBFU= 17 4 6 15 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) Virtual (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) 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=1338610. 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) = -244.759064702 A.U. after 15 cycles Convg = 0.1701D-08 -V/T = 2.1439 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1020. 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 0.000069555 0.000000000 0.000069555 2 9 0.000014224 0.000000000 0.000075718 3 9 0.000075718 0.000000000 0.000014224 4 17 -0.000039900 0.000000000 -0.000119596 5 17 -0.000119596 0.000000000 -0.000039900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119596 RMS 0.000059631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000448846 RMS 0.000160744 Search for a local minimum. Step number 9 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 5 4 6 7 8 9 DE= -6.14D-05 DEPred=-6.56D-05 R= 9.37D-01 SS= 1.41D+00 RLast= 4.70D-02 DXNew= 1.2000D+00 1.4111D-01 Trust test= 9.37D-01 RLast= 4.70D-02 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07546 R2 0.03098 0.07546 R3 -0.00219 -0.00219 0.05177 R4 -0.00219 -0.00219 0.01764 0.05177 A1 -0.00744 -0.00744 0.00220 0.00220 0.11505 A2 0.00182 0.00182 -0.00182 -0.00182 0.03247 A3 0.00182 0.00182 -0.00182 -0.00182 0.03247 A4 0.00381 0.00381 0.00144 0.00144 0.07000 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 0.24295 A3 -0.00705 0.24295 A4 -0.01837 -0.01837 0.21674 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 -1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.03412 0.04448 0.05970 Eigenvalues --- 0.06899 0.11033 0.25000 0.25451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-6.99259641D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92943 0.07057 Iteration 1 RMS(Cart)= 0.00342323 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.46D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.05971 0.00008 -0.00007 0.00113 0.00106 4.06077 R2 4.05971 0.00008 -0.00007 0.00113 0.00106 4.06077 R3 5.08119 0.00004 -0.00077 0.00133 0.00056 5.08175 R4 5.08119 0.00004 -0.00077 0.00133 0.00056 5.08175 A1 1.48618 0.00012 0.00265 0.00036 0.00301 1.48919 A2 1.58385 0.00016 -0.00061 0.00064 0.00003 1.58389 A3 1.58385 0.00016 -0.00061 0.00064 0.00003 1.58389 A4 1.62930 -0.00045 -0.00144 -0.00165 -0.00308 1.62622 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.005143 0.001800 NO RMS Displacement 0.003426 0.001200 NO Predicted change in Energy=-9.792761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.168564 1.610779 -0.006226 2 9 0 -0.080910 1.610779 2.140851 3 9 0 1.978513 1.610779 0.081427 4 17 0 -2.856678 1.610779 0.068288 5 17 0 -0.094050 1.610779 -2.694340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.148865 0.000000 3 F 2.148865 2.912464 0.000000 4 Cl 2.689147 3.464160 4.835209 0.000000 5 Cl 2.689147 4.835209 3.464160 3.906946 0.000000 Stoichiometry Cl2F2Xe Framework group C2V[C2(Xe),SGV(Cl2F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.324450 2 9 0 0.000000 1.456232 1.904643 3 9 0 0.000000 -1.456232 1.904643 4 17 0 0.000000 1.953473 -1.523644 5 17 0 0.000000 -1.953473 -1.523644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6106364 1.4544839 0.7642913 Standard basis: LANL2DZ (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 86 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 111.8921844230 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1020. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 42 RedAO= T NBF= 17 4 6 15 NBsUse= 42 1.00D-06 NBFU= 17 4 6 15 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) Virtual (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (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=1338610. Defaulting to unpruned grid for atomic number 54. SCF Done: E(RB3LYP) = -244.759065927 A.U. after 9 cycles Convg = 0.3871D-08 -V/T = 2.1439 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1020. 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 0.000020824 0.000000000 0.000020824 2 9 0.000060119 0.000000000 -0.000007518 3 9 -0.000007518 0.000000000 0.000060119 4 17 0.000006761 0.000000000 -0.000080186 5 17 -0.000080186 0.000000000 0.000006761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080186 RMS 0.000037559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000243490 RMS 0.000104156 Search for a local minimum. Step number 10 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 5 4 6 7 8 9 10 DE= -1.23D-06 DEPred=-9.79D-07 R= 1.25D+00 SS= 1.41D+00 RLast= 4.63D-03 DXNew= 1.2000D+00 1.3896D-02 Trust test= 1.25D+00 RLast= 4.63D-03 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07707 R2 0.03259 0.07707 R3 -0.00079 -0.00079 0.05281 R4 -0.00079 -0.00079 0.01869 0.05281 A1 -0.00038 -0.00038 0.00662 0.00662 0.13276 A2 -0.00507 -0.00507 -0.00536 -0.00536 0.02516 A3 -0.00507 -0.00507 -0.00536 -0.00536 0.02516 A4 0.01052 0.01052 0.00410 0.00410 0.06691 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 0.22695 A3 -0.02305 0.22695 A4 0.02094 0.02094 0.14120 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 -1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.03412 0.04448 0.06533 Eigenvalues --- 0.07027 0.10878 0.16462 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-3.10470187D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48078 -0.45934 -0.02144 Iteration 1 RMS(Cart)= 0.00210783 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.98D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.06077 -0.00001 0.00053 -0.00031 0.00022 4.06099 R2 4.06077 -0.00001 0.00053 -0.00031 0.00022 4.06099 R3 5.08175 -0.00001 0.00050 -0.00037 0.00014 5.08189 R4 5.08175 -0.00001 0.00050 -0.00037 0.00014 5.08189 A1 1.48919 -0.00008 0.00064 -0.00073 -0.00009 1.48910 A2 1.58389 0.00016 0.00020 0.00092 0.00112 1.58501 A3 1.58389 0.00016 0.00020 0.00092 0.00112 1.58501 A4 1.62622 -0.00024 -0.00105 -0.00111 -0.00216 1.62406 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.004408 0.001800 NO RMS Displacement 0.002108 0.001200 NO Predicted change in Energy=-4.154453D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.167997 1.610779 -0.005659 2 9 0 -0.080242 1.610779 2.141532 3 9 0 1.979195 1.610779 0.082096 4 17 0 -2.856262 1.610779 0.065955 5 17 0 -0.096382 1.610779 -2.693924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.148984 0.000000 3 F 2.148984 2.912482 0.000000 4 Cl 2.689219 3.466166 4.835484 0.000000 5 Cl 2.689219 4.835484 3.466166 3.903060 0.000000 Stoichiometry Cl2F2Xe Framework group C2V[C2(Xe),SGV(Cl2F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.325116 2 9 0 0.000000 1.456241 1.905462 3 9 0 0.000000 -1.456241 1.905462 4 17 0 0.000000 1.951530 -1.525135 5 17 0 0.000000 -1.951530 -1.525135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6081126 1.4567048 0.7643344 Standard basis: LANL2DZ (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 86 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 111.8842240713 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1020. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 42 RedAO= T NBF= 17 4 6 15 NBsUse= 42 1.00D-06 NBFU= 17 4 6 15 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) Virtual (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (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=1338610. Defaulting to unpruned grid for atomic number 54. SCF Done: E(RB3LYP) = -244.759066599 A.U. after 8 cycles Convg = 0.3497D-08 -V/T = 2.1439 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1020. 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 0.000016467 0.000000000 0.000016467 2 9 0.000044196 0.000000000 -0.000030174 3 9 -0.000030174 0.000000000 0.000044196 4 17 0.000010625 0.000000000 -0.000041113 5 17 -0.000041113 0.000000000 0.000010625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044196 RMS 0.000025659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000109480 RMS 0.000060689 Search for a local minimum. Step number 11 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 5 4 6 7 8 9 10 11 DE= -6.72D-07 DEPred=-4.15D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 2.71D-03 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07846 R2 0.03398 0.07846 R3 -0.00174 -0.00174 0.05219 R4 -0.00174 -0.00174 0.01807 0.05219 A1 -0.00231 -0.00231 0.00327 0.00327 0.11732 A2 0.00050 0.00050 -0.00195 -0.00195 0.04589 A3 0.00050 0.00050 -0.00195 -0.00195 0.04589 A4 0.00132 0.00132 0.00063 0.00063 0.04091 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 0.20267 A3 -0.04733 0.20267 A4 0.04877 0.04877 0.11154 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 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.03412 0.04448 0.05770 Eigenvalues --- 0.06929 0.07672 0.11319 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.61932676D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.55950 -2.09804 0.53290 0.00564 Iteration 1 RMS(Cart)= 0.00237930 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.34D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.06099 -0.00003 -0.00023 -0.00016 -0.00038 4.06061 R2 4.06099 -0.00003 -0.00023 -0.00016 -0.00038 4.06061 R3 5.08189 -0.00001 -0.00015 0.00017 0.00001 5.08190 R4 5.08189 -0.00001 -0.00015 0.00017 0.00001 5.08190 A1 1.48910 -0.00009 -0.00155 0.00001 -0.00154 1.48756 A2 1.58501 0.00010 0.00169 0.00001 0.00170 1.58671 A3 1.58501 0.00010 0.00169 0.00001 0.00170 1.58671 A4 1.62406 -0.00011 -0.00182 -0.00004 -0.00186 1.62221 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.004264 0.001800 NO RMS Displacement 0.002379 0.001200 NO Predicted change in Energy=-3.275395D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.167758 1.610779 -0.005420 2 9 0 -0.078360 1.610779 2.141501 3 9 0 1.979163 1.610779 0.083978 4 17 0 -2.856096 1.610779 0.063699 5 17 0 -0.098639 1.610779 -2.693758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.148782 0.000000 3 F 2.148782 2.909777 0.000000 4 Cl 2.689227 3.468873 4.835302 0.000000 5 Cl 2.689227 4.835302 3.468873 3.899633 0.000000 Stoichiometry Cl2F2Xe Framework group C2V[C2(Xe),SGV(Cl2F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.325534 2 9 0 0.000000 1.454889 1.906850 3 9 0 0.000000 -1.454889 1.906850 4 17 0 0.000000 1.949817 -1.526534 5 17 0 0.000000 -1.949817 -1.526534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6053811 1.4593003 0.7644296 Standard basis: LANL2DZ (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 86 primitive gaussians, 42 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 111.8925330841 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1020. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 42 RedAO= T NBF= 17 4 6 15 NBsUse= 42 1.00D-06 NBFU= 17 4 6 15 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) Virtual (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (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=1338610. Defaulting to unpruned grid for atomic number 54. SCF Done: E(RB3LYP) = -244.759066949 A.U. after 8 cycles Convg = 0.4119D-08 -V/T = 2.1439 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1238 LenC2= 253 LenP2D= 1020. 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 -0.000001569 0.000000000 -0.000001569 2 9 0.000001182 0.000000000 -0.000000439 3 9 -0.000000439 0.000000000 0.000001182 4 17 0.000001048 0.000000000 -0.000000221 5 17 -0.000000221 0.000000000 0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001569 RMS 0.000000833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003406 RMS 0.000001302 Search for a local minimum. Step number 12 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 5 4 6 7 8 9 10 11 12 DE= -3.50D-07 DEPred=-3.28D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.45D-03 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07503 R2 0.03055 0.07503 R3 -0.00254 -0.00254 0.05213 R4 -0.00254 -0.00254 0.01800 0.05213 A1 -0.00747 -0.00747 0.00254 0.00254 0.11003 A2 0.00210 0.00210 -0.00203 -0.00203 0.04788 A3 0.00210 0.00210 -0.00203 -0.00203 0.04788 A4 0.00327 0.00327 0.00152 0.00152 0.04422 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 0.20196 A3 -0.04804 0.20196 A4 0.04820 0.04820 0.10938 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 0 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.03412 0.04448 0.05523 Eigenvalues --- 0.06285 0.07115 0.10981 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.39102751D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.97438 0.08802 -0.09295 0.03038 0.00017 Iteration 1 RMS(Cart)= 0.00004028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.56D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.06061 0.00000 -0.00001 0.00000 -0.00001 4.06060 R2 4.06061 0.00000 -0.00001 0.00000 -0.00001 4.06060 R3 5.08190 0.00000 -0.00001 0.00000 -0.00001 5.08189 R4 5.08190 0.00000 -0.00001 0.00000 -0.00001 5.08189 A1 1.48756 0.00000 -0.00005 0.00000 -0.00005 1.48751 A2 1.58671 0.00000 0.00002 0.00000 0.00002 1.58673 A3 1.58671 0.00000 0.00002 0.00000 0.00002 1.58673 A4 1.62221 0.00000 0.00000 0.00000 0.00000 1.62221 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.487111D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1488 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1488 -DE/DX = 0.0 ! ! R3 R(1,4) 2.6892 -DE/DX = 0.0 ! ! R4 R(1,5) 2.6892 -DE/DX = 0.0 ! ! A1 A(2,1,3) 85.2312 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.9116 -DE/DX = 0.0 ! ! A3 A(3,1,5) 90.9116 -DE/DX = 0.0 ! ! A4 A(4,1,5) 92.9456 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.167758 1.610779 -0.005420 2 9 0 -0.078360 1.610779 2.141501 3 9 0 1.979163 1.610779 0.083978 4 17 0 -2.856096 1.610779 0.063699 5 17 0 -0.098639 1.610779 -2.693758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.148782 0.000000 3 F 2.148782 2.909777 0.000000 4 Cl 2.689227 3.468873 4.835302 0.000000 5 Cl 2.689227 4.835302 3.468873 3.899633 0.000000 Stoichiometry Cl2F2Xe Framework group C2V[C2(Xe),SGV(Cl2F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.325534 2 9 0 0.000000 1.454889 1.906850 3 9 0 0.000000 -1.454889 1.906850 4 17 0 0.000000 1.949817 -1.526534 5 17 0 0.000000 -1.949817 -1.526534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6053811 1.4593003 0.7644296 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) Virtual (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.72180 -24.72180 -1.17842 -1.15946 -0.97685 Alpha occ. eigenvalues -- -0.83275 -0.82209 -0.56459 -0.56255 -0.52410 Alpha occ. eigenvalues -- -0.42583 -0.41867 -0.41286 -0.40625 -0.39747 Alpha occ. eigenvalues -- -0.37197 -0.36030 -0.35774 -0.35333 -0.35200 Alpha virt. eigenvalues -- -0.25399 -0.24919 0.33905 0.41175 0.41939 Alpha virt. eigenvalues -- 0.59536 0.64447 0.65626 0.66063 0.69070 Alpha virt. eigenvalues -- 0.70594 0.76238 0.78938 0.81198 0.85820 Alpha virt. eigenvalues -- 0.88916 0.93434 1.42004 1.47622 4.89802 Alpha virt. eigenvalues -- 5.34169 13.82511 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 6.735414 -0.042069 -0.042069 0.039730 0.039730 2 F -0.042069 9.459038 -0.004528 -0.003495 0.000376 3 F -0.042069 -0.004528 9.459038 0.000376 -0.003495 4 Cl 0.039730 -0.003495 0.000376 7.192022 -0.003324 5 Cl 0.039730 0.000376 -0.003495 -0.003324 7.192022 Mulliken atomic charges: 1 1 Xe 1.269262 2 F -0.409322 3 F -0.409322 4 Cl -0.225309 5 Cl -0.225309 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe 1.269262 2 F -0.409322 3 F -0.409322 4 Cl -0.225309 5 Cl -0.225309 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 816.4959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2880 Tot= 1.2880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4923 YY= -65.3446 ZZ= -66.5825 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9808 YY= -3.8714 ZZ= -5.1094 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 17.3305 XYY= 0.0000 XXY= 0.0000 XXZ= 12.9144 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.7384 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -58.9443 YYYY= -764.9199 ZZZZ= -671.7225 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -135.9372 XXZZ= -116.5914 YYZZ= -250.1915 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.118925330841D+02 E-N=-7.904288611996D+02 KE= 2.139742586176D+02 Symmetry A1 KE= 9.837295216290D+01 Symmetry A2 KE= 8.113825114354D+00 Symmetry B1 KE= 9.334250165027D+00 Symmetry B2 KE= 9.815323117532D+01 1|1|UNPC-CHWS-270|FOpt|RB3LYP|LANL2DZ|Cl2F2Xe1|DS2909|31-Oct-2011|0||# opt b3lyp/lanl2dz geom=connectivity||cis geom opt||0,1|Xe,-0.16775758 92,1.61077923,-0.0054199192|F,-0.0783597574,1.61077923,2.1415011396|F, 1.9791634696,1.61077923,0.0839779126|Cl,-2.8560957462,1.61077923,0.063 6989429|Cl,-0.0986387271,1.61077923,-2.6937580762||Version=IA32W-G09Re vB.01|State=1-A1|HF=-244.7590669|RMSD=4.119e-009|RMSF=8.327e-007|Dipol e=-0.3583315,0.,-0.3583315|Quadrupole=-3.3385103,6.6770205,-3.3385103, 0.,-0.4601946,0.|PG=C02V [C2(Xe1),SGV(Cl2F2)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 16:06:12 2011.