Entering Link 1 = C:\G09W\l1.exe PID= 5784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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\XeF3Cl gemopt#.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; --------------- XeF3Cl geom opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Xe 0. 1.39 0. F 0. 1.39 2.67 F -2.67 1.39 0. F 0. 1.39 -2.67 Cl 3.08 1.39 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.67 estimate D2E/DX2 ! ! R2 R(1,3) 2.67 estimate D2E/DX2 ! ! R3 R(1,4) 2.67 estimate D2E/DX2 ! ! R4 R(1,5) 3.08 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A4 A(4,1,5) 90.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(1,2,5,3) 0.0 estimate D2E/DX2 ! ! D3 D(1,2,5,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 21 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 1.390000 0.000000 2 9 0 0.000000 1.390000 2.670000 3 9 0 -2.670000 1.390000 0.000000 4 9 0 0.000000 1.390000 -2.670000 5 17 0 3.080000 1.390000 0.000000 --------------------------------------------------------------------- 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 F 2.670000 5.340000 3.775950 0.000000 5 Cl 3.080000 4.076187 5.750000 4.076187 0.000000 Stoichiometry ClF3Xe Framework group C2V[C2(ClXeF),SGV(F2)] 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 0.289082 2 9 0 0.000000 2.670000 0.289082 3 9 0 0.000000 0.000000 2.959082 4 9 0 0.000000 -2.670000 0.289082 5 17 0 0.000000 0.000000 -2.790918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8657248 1.1164544 0.6984814 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 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. 43 basis functions, 99 primitive gaussians, 43 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 105.3169038631 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 268 LenP2D= 1218. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 43 RedAO= T NBF= 20 2 8 13 NBsUse= 43 1.00D-06 NBFU= 20 2 8 13 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 (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (B1) Virtual (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (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=1379263. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. EnCoef did 5 forward-backward iterations EnCoef did 7 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 11 forward-backward iterations EnCoef did 12 forward-backward iterations EnCoef did 12 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -329.543539497 A.U. after 28 cycles Convg = 0.2742D-08 -V/T = 2.0733 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (A1) (B2) (B1) Virtual (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.72635 -24.72635 -24.72033 -1.13101 -1.13052 Alpha occ. eigenvalues -- -1.12442 -0.94356 -0.84023 -0.50607 -0.50517 Alpha occ. eigenvalues -- -0.48325 -0.40274 -0.40262 -0.40139 -0.40071 Alpha occ. eigenvalues -- -0.39535 -0.39529 -0.39230 -0.38094 -0.37322 Alpha occ. eigenvalues -- -0.37310 Alpha virt. eigenvalues -- -0.32233 -0.32050 0.34276 0.41492 0.41857 Alpha virt. eigenvalues -- 0.63579 0.63747 0.64738 0.78101 0.78692 Alpha virt. eigenvalues -- 0.79375 0.80124 0.81497 0.82601 0.83682 Alpha virt. eigenvalues -- 0.87167 0.88489 1.28246 1.39519 1.50946 Alpha virt. eigenvalues -- 4.64667 12.79637 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 6.939854 0.037142 0.032280 0.037142 0.044286 2 F 0.037142 9.245370 -0.000253 0.000003 -0.000573 3 F 0.032280 -0.000253 9.240505 -0.000253 0.000012 4 F 0.037142 0.000003 -0.000253 9.245370 -0.000573 5 Cl 0.044286 -0.000573 0.000012 -0.000573 7.030476 Mulliken atomic charges: 1 1 Xe 0.909297 2 F -0.281689 3 F -0.272290 4 F -0.281689 5 Cl -0.073628 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe 0.909297 2 F -0.281689 3 F -0.272290 4 F -0.281689 5 Cl -0.073628 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1062.4499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.3609 Tot= 2.3609 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.4193 YY= -61.3432 ZZ= -55.0731 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5259 YY= -7.3980 ZZ= -1.1279 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.7492 XYY= 0.0000 XXY= 0.0000 XXZ= 10.7686 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.7023 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.6557 YYYY= -565.9520 ZZZZ= -892.3232 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.0669 XXZZ= -157.6925 YYZZ= -230.5012 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.053169038631D+02 E-N=-9.859942520085D+02 KE= 3.070434663721D+02 Symmetry A1 KE= 1.853202845718D+02 Symmetry A2 KE= 6.424026281352D+00 Symmetry B1 KE= 1.585102056526D+01 Symmetry B2 KE= 9.944813495372D+01 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 268 LenP2D= 1218. 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 -0.010950799 0.000000000 0.000000000 2 9 0.000421131 0.000000000 -0.033478566 3 9 0.029710127 0.000000000 0.000000000 4 9 0.000421131 0.000000000 0.033478566 5 17 -0.019601589 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.033478566 RMS 0.015553815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033478566 RMS 0.017870895 Search for a local minimum. Step number 1 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04448 R2 0.00000 0.04448 R3 0.00000 0.00000 0.04448 R4 0.00000 0.00000 0.00000 0.03412 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 0.04448 0.04448 Eigenvalues --- 0.04448 0.25000 0.25000 0.25000 RFO step: Lambda=-4.14548819D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.09023089 RMS(Int)= 0.00003233 Iteration 2 RMS(Cart)= 0.00008612 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.16D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.04557 -0.03348 0.00000 -0.16690 -0.16690 4.87867 R2 5.04557 -0.02971 0.00000 -0.14811 -0.14811 4.89746 R3 5.04557 -0.03348 0.00000 -0.16690 -0.16690 4.87867 R4 5.82036 -0.01960 0.00000 -0.11111 -0.11111 5.70925 A1 1.57080 0.00106 0.00000 0.00156 0.00156 1.57236 A2 1.57080 -0.00106 0.00000 -0.00156 -0.00156 1.56923 A3 1.57080 0.00106 0.00000 0.00156 0.00156 1.57236 A4 1.57080 -0.00106 0.00000 -0.00156 -0.00156 1.56923 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.033479 0.000450 NO RMS Force 0.017871 0.000300 NO Maximum Displacement 0.166901 0.001800 NO RMS Displacement 0.090234 0.001200 NO Predicted change in Energy=-1.582100D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.005528 1.390000 0.000000 2 9 0 -0.001497 1.390000 2.581680 3 9 0 -2.597152 1.390000 0.000000 4 9 0 -0.001497 1.390000 -2.581680 5 17 0 3.015674 1.390000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.581683 0.000000 3 F 2.591624 3.660942 0.000000 4 F 2.581683 5.163359 3.660942 0.000000 5 Cl 3.021203 3.970943 5.612827 3.970943 0.000000 Stoichiometry ClF3Xe Framework group C2V[C2(ClXeF),SGV(F2)] 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 0.286820 2 9 0 0.000000 2.581680 0.282789 3 9 0 0.000000 0.000000 2.878444 4 9 0 0.000000 -2.581680 0.282789 5 17 0 0.000000 0.000000 -2.734382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9955630 1.1685183 0.7369760 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 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. 43 basis functions, 99 primitive gaussians, 43 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 108.4750851709 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 269 LenP2D= 1233. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 43 RedAO= T NBF= 20 2 8 13 NBsUse= 43 1.00D-06 NBFU= 20 2 8 13 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) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (A1) (B2) (B1) Virtual (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (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=1378971. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. EnCoef did 1 forward-backward iterations EnCoef did 11 forward-backward iterations EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. EnCoef did 7 forward-backward iterations SCF Done: E(RB3LYP) = -329.561752859 A.U. after 18 cycles Convg = 0.3177D-08 -V/T = 2.0733 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 269 LenP2D= 1233. 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 -0.011924638 0.000000000 0.000000000 2 9 0.000369223 0.000000000 -0.035636631 3 9 0.030600575 0.000000000 0.000000000 4 9 0.000369223 0.000000000 0.035636631 5 17 -0.019414382 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.035636631 RMS 0.016321197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035636011 RMS 0.018726405 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= -1.82D-02 DEPred=-1.58D-02 R= 1.15D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.15D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.02467 R2 -0.01493 0.03233 R3 -0.01981 -0.01493 0.02467 R4 -0.00677 -0.00624 -0.00677 0.03037 A1 0.00068 0.00064 0.00068 0.00039 0.24996 A2 -0.00068 -0.00064 -0.00068 -0.00039 0.00004 A3 0.00068 0.00064 0.00068 0.00039 -0.00004 A4 -0.00068 -0.00064 -0.00068 -0.00039 0.00004 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 0.24996 A3 0.00004 0.24996 A4 -0.00004 0.00004 0.24996 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 --- -0.00985 0.00230 0.00230 0.03353 0.04386 Eigenvalues --- 0.04448 0.24986 0.25000 0.25000 RFO step: Lambda=-6.71630052D-02 EMin=-9.84676159D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.11352232 RMS(Int)= 0.04222417 Iteration 2 RMS(Cart)= 0.04188665 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.18D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.87867 -0.03564 0.00000 -0.29444 -0.29444 4.58424 R2 4.89746 -0.03060 0.00000 -0.24198 -0.24198 4.65548 R3 4.87867 -0.03564 0.00000 -0.29444 -0.29444 4.58424 R4 5.70925 -0.01941 0.00000 -0.15022 -0.15022 5.55903 A1 1.57236 0.00104 0.00000 0.00355 0.00355 1.57590 A2 1.56923 -0.00104 0.00000 -0.00355 -0.00355 1.56569 A3 1.57236 0.00104 0.00000 0.00355 0.00355 1.57590 A4 1.56923 -0.00104 0.00000 -0.00355 -0.00355 1.56569 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.035636 0.000450 NO RMS Force 0.018726 0.000300 NO Maximum Displacement 0.294491 0.001800 NO RMS Displacement 0.151366 0.001200 NO Predicted change in Energy=-3.256623D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.018584 1.390000 0.000000 2 9 0 -0.006194 1.390000 2.425841 3 9 0 -2.482155 1.390000 0.000000 4 9 0 -0.006194 1.390000 -2.425841 5 17 0 2.923127 1.390000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.425873 0.000000 3 F 2.463571 3.466279 0.000000 4 F 2.425873 4.851683 3.466279 0.000000 5 Cl 2.941711 3.803371 5.405283 3.803371 0.000000 Stoichiometry ClF3Xe Framework group C2V[C2(ClXeF),SGV(F2)] 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 0.286326 2 9 0 0.000000 2.425841 0.273936 3 9 0 0.000000 0.000000 2.749898 4 9 0 0.000000 -2.425841 0.273936 5 17 0 0.000000 0.000000 -2.655385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2601916 1.2520471 0.8057158 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 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. 43 basis functions, 99 primitive gaussians, 43 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 114.2162707822 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 269 LenP2D= 1249. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 43 RedAO= T NBF= 20 2 8 13 NBsUse= 43 1.00D-06 NBFU= 20 2 8 13 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) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (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=1378971. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -329.593383902 A.U. after 17 cycles Convg = 0.6088D-08 -V/T = 2.0731 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 269 LenP2D= 1249. 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 -0.011419950 0.000000000 0.000000000 2 9 0.000174427 0.000000000 -0.036193788 3 9 0.029455228 0.000000000 0.000000000 4 9 0.000174427 0.000000000 0.036193788 5 17 -0.018384134 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.036193788 RMS 0.016239958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036192425 RMS 0.018654960 Search for a local minimum. Step number 3 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.16D-02 DEPred=-3.26D-02 R= 9.71D-01 SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.71D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03169 R2 -0.01840 0.04603 R3 -0.01279 -0.01840 0.03169 R4 -0.01090 0.00548 -0.01090 0.04062 A1 0.00214 -0.00143 0.00214 -0.00155 0.25041 A2 -0.00214 0.00143 -0.00214 0.00155 -0.00041 A3 0.00214 -0.00143 0.00214 -0.00155 0.00041 A4 -0.00214 0.00143 -0.00214 0.00155 -0.00041 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 0.25041 A3 -0.00041 0.25041 A4 0.00041 -0.00041 0.25041 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 --- 0.00025 0.00230 0.00230 0.03721 0.04448 Eigenvalues --- 0.06781 0.25000 0.25000 0.25193 RFO could not converge Lambda in 999 iterations. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02563409 RMS(Int)= 0.00000767 Iteration 2 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.49D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58424 -0.03619 0.00000 -0.05000 -0.05000 4.53424 R2 4.65548 -0.02946 0.00000 -0.04069 -0.04069 4.61478 R3 4.58424 -0.03619 0.00000 -0.05000 -0.05000 4.53424 R4 5.55903 -0.01838 0.00000 -0.02540 -0.02540 5.53363 A1 1.57590 0.00082 0.00000 0.00114 0.00114 1.57704 A2 1.56569 -0.00082 0.00000 -0.00114 -0.00114 1.56455 A3 1.57590 0.00082 0.00000 0.00114 0.00114 1.57704 A4 1.56569 -0.00082 0.00000 -0.00114 -0.00114 1.56455 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.036192 0.000450 NO RMS Force 0.018655 0.000300 NO Maximum Displacement 0.050029 0.001800 NO RMS Displacement 0.025635 0.001200 NO Predicted change in Energy=-5.286840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.021241 1.390000 0.000000 2 9 0 -0.006256 1.390000 2.399367 3 9 0 -2.463278 1.390000 0.000000 4 9 0 -0.006256 1.390000 -2.399367 5 17 0 2.907031 1.390000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.399414 0.000000 3 F 2.442038 3.434228 0.000000 4 F 2.399414 4.798735 3.434228 0.000000 5 Cl 2.928272 3.774150 5.370309 3.774150 0.000000 Stoichiometry ClF3Xe Framework group C2V[C2(ClXeF),SGV(F2)] 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 0.286449 2 9 0 0.000000 2.399367 0.271464 3 9 0 0.000000 0.000000 2.728487 4 9 0 0.000000 -2.399367 0.271464 5 17 0 0.000000 0.000000 -2.641823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3103435 1.2670581 0.8182865 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 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. 43 basis functions, 99 primitive gaussians, 43 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 115.2494623647 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 269 LenP2D= 1250. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 43 RedAO= T NBF= 20 2 8 13 NBsUse= 43 1.00D-06 NBFU= 20 2 8 13 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) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (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=1378971. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. EnCoef did 13 forward-backward iterations EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. EnCoef did 8 forward-backward iterations EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -329.598630618 A.U. after 17 cycles Convg = 0.1398D-08 -V/T = 2.0730 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 269 LenP2D= 1250. 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 -0.010996545 0.000000000 0.000000000 2 9 0.000097526 0.000000000 -0.035620800 3 9 0.028881377 0.000000000 0.000000000 4 9 0.000097526 0.000000000 0.035620800 5 17 -0.018079883 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.035620800 RMS 0.015957531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035619496 RMS 0.018341751 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 2 3 4 DE= -5.25D-03 DEPred=-5.29D-03 R= 9.92D-01 SS= 1.41D+00 RLast= 8.55D-02 DXNew= 1.4270D+00 2.5643D-01 Trust test= 9.92D-01 RLast= 8.55D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03253 R2 -0.00892 0.03831 R3 -0.01195 -0.00892 0.03253 R4 -0.00369 -0.00310 -0.00369 0.03196 A1 -0.00013 0.00304 -0.00013 0.00260 0.24804 A2 0.00013 -0.00304 0.00013 -0.00260 0.00196 A3 -0.00013 0.00304 -0.00013 0.00260 -0.00196 A4 0.00013 -0.00304 0.00013 -0.00260 0.00196 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 0.24804 A3 0.00196 0.24804 A4 -0.00196 0.00196 0.24804 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 0.01210 0.03371 0.04448 Eigenvalues --- 0.04474 0.24246 0.25000 0.25000 RFO step: Lambda=-2.96391407D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05170805 RMS(Int)= 0.00001638 Iteration 2 RMS(Cart)= 0.00003965 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.78D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.53424 -0.03562 -0.10000 -0.00291 -0.10291 4.43133 R2 4.61478 -0.02888 -0.08139 0.00518 -0.07621 4.53857 R3 4.53424 -0.03562 -0.10000 -0.00291 -0.10291 4.43133 R4 5.53363 -0.01808 -0.05080 -0.00023 -0.05103 5.48260 A1 1.57704 0.00073 0.00228 -0.00111 0.00117 1.57821 A2 1.56455 -0.00073 -0.00228 0.00111 -0.00117 1.56339 A3 1.57704 0.00073 0.00228 -0.00111 0.00117 1.57821 A4 1.56455 -0.00073 -0.00228 0.00111 -0.00117 1.56339 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.035619 0.000450 NO RMS Force 0.018342 0.000300 NO Maximum Displacement 0.102944 0.001800 NO RMS Displacement 0.051710 0.001200 NO Predicted change in Energy=-1.027908D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.024863 1.390000 0.000000 2 9 0 -0.007485 1.390000 2.344892 3 9 0 -2.426573 1.390000 0.000000 4 9 0 -0.007485 1.390000 -2.344892 5 17 0 2.876406 1.390000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.344956 0.000000 3 F 2.401710 3.369051 0.000000 4 F 2.344956 4.689784 3.369051 0.000000 5 Cl 2.901270 3.716900 5.302979 3.716900 0.000000 Stoichiometry ClF3Xe Framework group C2V[C2(ClXeF),SGV(F2)] 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 0.285908 2 9 0 0.000000 2.344892 0.268530 3 9 0 0.000000 0.000000 2.687618 4 9 0 0.000000 -2.344892 0.268530 5 17 0 0.000000 0.000000 -2.615361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4189364 1.2968693 0.8442434 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 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. 43 basis functions, 99 primitive gaussians, 43 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 117.3845231792 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 270 LenP2D= 1257. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 43 RedAO= T NBF= 20 2 8 13 NBsUse= 43 1.00D-06 NBFU= 20 2 8 13 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) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (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=1378971. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -329.608828699 A.U. after 16 cycles Convg = 0.2674D-08 -V/T = 2.0729 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 270 LenP2D= 1257. 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 -0.010175069 0.000000000 0.000000000 2 9 -0.000002836 0.000000000 -0.033577809 3 9 0.027443849 0.000000000 0.000000000 4 9 -0.000002836 0.000000000 0.033577809 5 17 -0.017263108 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.033577809 RMS 0.015076804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033576908 RMS 0.017339355 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 3 4 5 DE= -1.02D-02 DEPred=-1.03D-02 R= 9.92D-01 SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.4270D+00 5.1612D-01 Trust test= 9.92D-01 RLast= 1.72D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03545 R2 -0.00697 0.03960 R3 -0.00903 -0.00697 0.03545 R4 -0.00294 -0.00265 -0.00294 0.03205 A1 -0.00096 0.00242 -0.00096 0.00227 0.24814 A2 0.00096 -0.00242 0.00096 -0.00227 0.00186 A3 -0.00096 0.00242 -0.00096 0.00227 -0.00186 A4 0.00096 -0.00242 0.00096 -0.00227 0.00186 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 0.24814 A3 0.00186 0.24814 A4 -0.00186 0.00186 0.24814 D1 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00230 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01925 0.03383 0.04448 Eigenvalues --- 0.04473 0.24282 0.25000 0.25000 RFO step: Lambda=-1.40718565D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10500500 RMS(Int)= 0.00006517 Iteration 2 RMS(Cart)= 0.00015099 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43133 -0.03358 -0.20582 0.01981 -0.18601 4.24531 R2 4.53857 -0.02744 -0.15242 -0.04618 -0.19860 4.33998 R3 4.43133 -0.03358 -0.20582 0.01981 -0.18601 4.24531 R4 5.48260 -0.01726 -0.10205 -0.01764 -0.11969 5.36291 A1 1.57821 0.00055 0.00233 0.00012 0.00246 1.58066 A2 1.56339 -0.00055 -0.00233 -0.00012 -0.00246 1.56093 A3 1.57821 0.00055 0.00233 0.00012 0.00246 1.58066 A4 1.56339 -0.00055 -0.00233 -0.00012 -0.00246 1.56093 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.033577 0.000450 NO RMS Force 0.017339 0.000300 NO Maximum Displacement 0.186096 0.001800 NO RMS Displacement 0.105016 0.001200 NO Predicted change in Energy=-1.879822D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.035130 1.390000 0.000000 2 9 0 -0.012962 1.390000 2.246414 3 9 0 -2.331747 1.390000 0.000000 4 9 0 -0.012962 1.390000 -2.246414 5 17 0 2.802801 1.390000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.246524 0.000000 3 F 2.296617 3.228488 0.000000 4 F 2.246524 4.492828 3.228488 0.000000 5 Cl 2.837931 3.602069 5.134548 3.602069 0.000000 Stoichiometry ClF3Xe Framework group C2V[C2(ClXeF),SGV(F2)] 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 0.285452 2 9 0 0.000000 2.246414 0.263285 3 9 0 0.000000 0.000000 2.582069 4 9 0 0.000000 -2.246414 0.263285 5 17 0 0.000000 0.000000 -2.552479 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6356662 1.3747144 0.9034774 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 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. 43 basis functions, 99 primitive gaussians, 43 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 122.0488587373 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1263. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 43 RedAO= T NBF= 20 2 8 13 NBsUse= 43 1.00D-06 NBFU= 20 2 8 13 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) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (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=1378971. 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) = -329.626863358 A.U. after 17 cycles Convg = 0.8757D-08 -V/T = 2.0724 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1263. 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 -0.005116696 0.000000000 0.000000000 2 9 -0.000325328 0.000000000 -0.025791190 3 9 0.020715518 0.000000000 0.000000000 4 9 -0.000325328 0.000000000 0.025791190 5 17 -0.014948166 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025791190 RMS 0.011573946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025793144 RMS 0.013427392 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 4 5 6 DE= -1.80D-02 DEPred=-1.88D-02 R= 9.59D-01 SS= 1.41D+00 RLast= 3.51D-01 DXNew= 1.4270D+00 1.0521D+00 Trust test= 9.59D-01 RLast= 3.51D-01 DXMaxT set to 1.05D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04491 R2 -0.00216 0.04008 R3 0.00042 -0.00216 0.04491 R4 -0.00198 -0.00342 -0.00198 0.03134 A1 -0.00193 0.00185 -0.00193 0.00212 0.24824 A2 0.00193 -0.00185 0.00193 -0.00212 0.00176 A3 -0.00193 0.00185 -0.00193 0.00212 -0.00176 A4 0.00193 -0.00185 0.00193 -0.00212 0.00176 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 0.24824 A3 0.00176 0.24824 A4 -0.00176 0.00176 0.24824 D1 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00230 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.02925 0.04060 0.04448 Eigenvalues --- 0.04659 0.24326 0.25000 0.25000 RFO step: Lambda=-6.08594492D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.56228. Iteration 1 RMS(Cart)= 0.12062701 RMS(Int)= 0.05370470 Iteration 2 RMS(Cart)= 0.05338235 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.74D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24531 -0.02579 -0.29060 -0.02016 -0.31076 3.93456 R2 4.33998 -0.02072 -0.31026 0.07559 -0.23467 4.10531 R3 4.24531 -0.02579 -0.29060 -0.02016 -0.31076 3.93456 R4 5.36291 -0.01495 -0.18699 -0.09037 -0.27736 5.08555 A1 1.58066 -0.00015 0.00384 -0.00588 -0.00204 1.57862 A2 1.56093 0.00015 -0.00384 0.00588 0.00204 1.56297 A3 1.58066 -0.00015 0.00384 -0.00588 -0.00204 1.57862 A4 1.56093 0.00015 -0.00384 0.00588 0.00204 1.56297 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.025793 0.000450 NO RMS Force 0.013427 0.000300 NO Maximum Displacement 0.310672 0.001800 NO RMS Displacement 0.171740 0.001200 NO Predicted change in Energy=-1.923180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.028262 1.390000 0.000000 2 9 0 -0.011967 1.390000 2.082014 3 9 0 -2.200697 1.390000 0.000000 4 9 0 -0.011967 1.390000 -2.082014 5 17 0 2.662894 1.390000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.082077 0.000000 3 F 2.172435 3.020815 0.000000 4 F 2.082077 4.164027 3.020815 0.000000 5 Cl 2.691156 3.389640 4.863591 3.389640 0.000000 Stoichiometry ClF3Xe Framework group C2V[C2(ClXeF),SGV(F2)] 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 0.270317 2 9 0 0.000000 2.082014 0.254022 3 9 0 0.000000 0.000000 2.442752 4 9 0 0.000000 -2.082014 0.254022 5 17 0 0.000000 0.000000 -2.420839 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0683362 1.5306852 1.0212296 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 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. 43 basis functions, 99 primitive gaussians, 43 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 130.3463207610 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1279. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 43 RedAO= T NBF= 20 2 8 13 NBsUse= 43 1.00D-06 NBFU= 20 2 8 13 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) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (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=1378971. 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) = -329.640606871 A.U. after 17 cycles Convg = 0.3747D-08 -V/T = 2.0713 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1279. 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 -0.002696306 0.000000000 0.000000000 2 9 -0.000549566 0.000000000 0.004925247 3 9 0.005354074 0.000000000 0.000000000 4 9 -0.000549566 0.000000000 -0.004925247 5 17 -0.001558636 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005354074 RMS 0.002415032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005354074 RMS 0.002777802 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 6 7 DE= -1.37D-02 DEPred=-1.92D-02 R= 7.15D-01 SS= 1.41D+00 RLast= 5.70D-01 DXNew= 1.7694D+00 1.7107D+00 Trust test= 7.15D-01 RLast= 5.70D-01 DXMaxT set to 1.71D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06606 R2 0.00772 0.04464 R3 0.02158 0.00772 0.06606 R4 0.00611 0.00028 0.00611 0.03430 A1 -0.00346 0.00107 -0.00346 0.00143 0.24827 A2 0.00346 -0.00107 0.00346 -0.00143 0.00173 A3 -0.00346 0.00107 -0.00346 0.00143 -0.00173 A4 0.00346 -0.00107 0.00346 -0.00143 0.00173 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 0.24827 A3 0.00173 0.24827 A4 -0.00173 0.00173 0.24827 D1 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00230 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03261 0.04228 0.04448 Eigenvalues --- 0.09103 0.24372 0.25000 0.25000 RFO step: Lambda=-1.55044352D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.03564. Iteration 1 RMS(Cart)= 0.05658458 RMS(Int)= 0.00001804 Iteration 2 RMS(Cart)= 0.00003945 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93456 0.00492 0.01107 0.05717 0.06824 4.00280 R2 4.10531 -0.00535 0.00836 -0.15275 -0.14439 3.96092 R3 3.93456 0.00492 0.01107 0.05717 0.06824 4.00280 R4 5.08555 -0.00156 0.00988 -0.08480 -0.07491 5.01063 A1 1.57862 -0.00116 0.00007 -0.00181 -0.00174 1.57688 A2 1.56297 0.00116 -0.00007 0.00181 0.00174 1.56471 A3 1.57862 -0.00116 0.00007 -0.00181 -0.00174 1.57688 A4 1.56297 0.00116 -0.00007 0.00181 0.00174 1.56471 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005354 0.000450 NO RMS Force 0.002778 0.000300 NO Maximum Displacement 0.133066 0.001800 NO RMS Displacement 0.056591 0.001200 NO Predicted change in Energy=-8.049138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.034253 1.390000 0.000000 2 9 0 -0.021363 1.390000 2.118150 3 9 0 -2.130282 1.390000 0.000000 4 9 0 -0.021363 1.390000 -2.118150 5 17 0 2.617260 1.390000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.118189 0.000000 3 F 2.096028 2.988996 0.000000 4 F 2.118189 4.236299 2.988996 0.000000 5 Cl 2.651513 3.383620 4.747541 3.383620 0.000000 Stoichiometry ClF3Xe Framework group C2V[C2(ClXeF),SGV(F2)] 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 0.269832 2 9 0 0.000000 2.118150 0.256941 3 9 0 0.000000 0.000000 2.365860 4 9 0 0.000000 -2.118150 0.256941 5 17 0 0.000000 0.000000 -2.381681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9645365 1.5963227 1.0376020 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 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. 43 basis functions, 99 primitive gaussians, 43 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 130.8553707501 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1280. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 43 RedAO= T NBF= 20 2 8 13 NBsUse= 43 1.00D-06 NBFU= 20 2 8 13 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) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (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=1378971. 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) = -329.640326757 A.U. after 16 cycles Convg = 0.2529D-08 -V/T = 2.0712 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1280. 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 0.010164723 0.000000000 0.000000000 2 9 -0.000798461 0.000000000 -0.003620270 3 9 -0.010952534 0.000000000 0.000000000 4 9 -0.000798461 0.000000000 0.003620270 5 17 0.002384734 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010952534 RMS 0.004134846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010952534 RMS 0.003832703 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 2.80D-04 DEPred=-8.05D-04 R=-3.48D-01 Trust test=-3.48D-01 RLast= 1.89D-01 DXMaxT set to 8.55D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07237 R2 -0.01311 0.09516 R3 0.02789 -0.01311 0.07237 R4 0.00245 0.01081 0.00245 0.03629 A1 0.00078 -0.00473 0.00078 -0.00033 0.24743 A2 -0.00078 0.00473 -0.00078 0.00033 0.00257 A3 0.00078 -0.00473 0.00078 -0.00033 -0.00257 A4 -0.00078 0.00473 -0.00078 0.00033 0.00257 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 0.24743 A3 0.00257 0.24743 A4 -0.00257 0.00257 0.24743 D1 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00230 ITU= -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.56640. Iteration 1 RMS(Cart)= 0.03205651 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.34D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00280 -0.00363 -0.03865 0.00000 -0.03865 3.96415 R2 3.96092 0.01095 0.08178 0.00000 0.08178 4.04270 R3 4.00280 -0.00363 -0.03865 0.00000 -0.03865 3.96415 R4 5.01063 0.00238 0.04243 0.00000 0.04243 5.05306 A1 1.57688 -0.00155 0.00099 0.00000 0.00099 1.57787 A2 1.56471 0.00155 -0.00099 0.00000 -0.00099 1.56372 A3 1.57688 -0.00155 0.00099 0.00000 0.00099 1.57787 A4 1.56471 0.00155 -0.00099 0.00000 -0.00099 1.56372 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010953 0.000450 NO RMS Force 0.003833 0.000300 NO Maximum Displacement 0.075381 0.001800 NO RMS Displacement 0.032055 0.001200 NO Predicted change in Energy=-3.791879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.030866 1.390000 0.000000 2 9 0 -0.016032 1.390000 2.097683 3 9 0 -2.170171 1.390000 0.000000 4 9 0 -0.016032 1.390000 -2.097683 5 17 0 2.643101 1.390000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.097735 0.000000 3 F 2.139305 3.006758 0.000000 4 F 2.097735 4.195366 3.006758 0.000000 5 Cl 2.673967 3.386925 4.813272 3.386925 0.000000 Stoichiometry ClF3Xe Framework group C2V[C2(ClXeF),SGV(F2)] 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 0.270109 2 9 0 0.000000 2.097683 0.255275 3 9 0 0.000000 0.000000 2.409414 4 9 0 0.000000 -2.097683 0.255275 5 17 0 0.000000 0.000000 -2.403858 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0226679 1.5586682 1.0283761 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 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. 43 basis functions, 99 primitive gaussians, 43 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 130.5587433113 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1279. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 43 RedAO= T NBF= 20 2 8 13 NBsUse= 43 1.00D-06 NBFU= 20 2 8 13 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (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=1378971. 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) = -329.640951059 A.U. after 15 cycles Convg = 0.2476D-08 -V/T = 2.0713 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1279. 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 0.002264091 0.000000000 0.000000000 2 9 -0.000656886 0.000000000 0.001001407 3 9 -0.000989839 0.000000000 0.000000000 4 9 -0.000656886 0.000000000 -0.001001407 5 17 0.000039520 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002264091 RMS 0.000773567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001315999 RMS 0.000948479 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 Update second derivatives using D2CorX and points 6 8 7 9 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07626 R2 -0.01265 0.08501 R3 0.03178 -0.01265 0.07626 R4 0.00199 0.00889 0.00199 0.03577 A1 -0.00010 -0.00513 -0.00010 -0.00076 0.24747 A2 0.00010 0.00513 0.00010 0.00076 0.00253 A3 -0.00010 -0.00513 -0.00010 -0.00076 -0.00253 A4 0.00010 0.00513 0.00010 0.00076 0.00253 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 0.24747 A3 0.00253 0.24747 A4 -0.00253 0.00253 0.24747 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 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.03371 0.04448 0.07674 Eigenvalues --- 0.11765 0.24060 0.25000 0.25000 RFO step: Lambda=-6.28317729D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00042. Iteration 1 RMS(Cart)= 0.00737687 RMS(Int)= 0.00002155 Iteration 2 RMS(Cart)= 0.00003074 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96415 0.00100 -0.00001 0.01093 0.01092 3.97507 R2 4.04270 0.00099 0.00003 0.01403 0.01405 4.05675 R3 3.96415 0.00100 -0.00001 0.01093 0.01092 3.97507 R4 5.05306 0.00004 0.00001 -0.00405 -0.00404 5.04903 A1 1.57787 -0.00132 0.00000 -0.00519 -0.00519 1.57268 A2 1.56372 0.00132 0.00000 0.00519 0.00519 1.56891 A3 1.57787 -0.00132 0.00000 -0.00519 -0.00519 1.57268 A4 1.56372 0.00132 0.00000 0.00519 0.00519 1.56891 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001316 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.011836 0.001800 NO RMS Displacement 0.007386 0.001200 NO Predicted change in Energy=-3.143368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.024603 1.390000 0.000000 2 9 0 -0.020640 1.390000 2.103511 3 9 0 -2.171344 1.390000 0.000000 4 9 0 -0.020640 1.390000 -2.103511 5 17 0 2.647227 1.390000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.103515 0.000000 3 F 2.146742 3.008369 0.000000 4 F 2.103515 4.207022 3.008369 0.000000 5 Cl 2.671829 3.397392 4.818571 3.397392 0.000000 Stoichiometry ClF3Xe Framework group C2V[C2(ClXeF),SGV(F2)] 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 0.267059 2 9 0 0.000000 2.103511 0.263096 3 9 0 0.000000 0.000000 2.413800 4 9 0 0.000000 -2.103511 0.263096 5 17 0 0.000000 0.000000 -2.404771 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0059412 1.5562841 1.0253984 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 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. 43 basis functions, 99 primitive gaussians, 43 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 130.2942523936 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1279. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 43 RedAO= T NBF= 20 2 8 13 NBsUse= 43 1.00D-06 NBFU= 20 2 8 13 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) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (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=1378971. Defaulting to unpruned grid for atomic number 54. EnCoef did 10 forward-backward iterations SCF Done: E(RB3LYP) = -329.640978584 A.U. after 10 cycles Convg = 0.4951D-08 -V/T = 2.0713 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1279. 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 -0.000443437 0.000000000 0.000000000 2 9 -0.000379383 0.000000000 -0.000469481 3 9 0.000789653 0.000000000 0.000000000 4 9 -0.000379383 0.000000000 0.000469481 5 17 0.000412549 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789653 RMS 0.000338533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000789653 RMS 0.000564044 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 6 8 7 9 10 DE= -2.75D-05 DEPred=-3.14D-05 R= 8.76D-01 SS= 1.41D+00 RLast= 2.37D-02 DXNew= 1.4385D+00 7.0995D-02 Trust test= 8.76D-01 RLast= 2.37D-02 DXMaxT set to 8.55D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09396 R2 0.00890 0.10561 R3 0.04948 0.00890 0.09396 R4 -0.00918 0.00061 -0.00918 0.04017 A1 0.01261 -0.00498 0.01261 0.00091 0.22439 A2 -0.01261 0.00498 -0.01261 -0.00091 0.02561 A3 0.01261 -0.00498 0.01261 0.00091 -0.02561 A4 -0.01261 0.00498 -0.01261 -0.00091 0.02561 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 0.22439 A3 0.02561 0.22439 A4 -0.02561 0.02561 0.22439 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 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.03803 0.04448 0.09260 Eigenvalues --- 0.12447 0.18168 0.25000 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-9.52192673D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89435 0.10565 Iteration 1 RMS(Cart)= 0.00957246 RMS(Int)= 0.00002497 Iteration 2 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.52D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.97507 -0.00047 -0.00115 0.00101 -0.00015 3.97492 R2 4.05675 -0.00079 -0.00148 -0.00705 -0.00854 4.04822 R3 3.97507 -0.00047 -0.00115 0.00101 -0.00015 3.97492 R4 5.04903 0.00041 0.00043 0.01040 0.01082 5.05985 A1 1.57268 -0.00075 0.00055 -0.00598 -0.00543 1.56725 A2 1.56891 0.00075 -0.00055 0.00598 0.00543 1.57434 A3 1.57268 -0.00075 0.00055 -0.00598 -0.00543 1.56725 A4 1.56891 0.00075 -0.00055 0.00598 0.00543 1.57434 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.016818 0.001800 NO RMS Displacement 0.009572 0.001200 NO Predicted change in Energy=-1.383964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.022085 1.390000 0.000000 2 9 0 -0.029540 1.390000 2.103424 3 9 0 -2.164308 1.390000 0.000000 4 9 0 -0.029540 1.390000 -2.103424 5 17 0 2.655472 1.390000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.103437 0.000000 3 F 2.142223 2.996937 0.000000 4 F 2.103437 4.206848 2.996937 0.000000 5 Cl 2.677557 3.410818 4.819781 3.410818 0.000000 Stoichiometry ClF3Xe Framework group C2V[C2(ClXeF),SGV(F2)] 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 0.266370 2 9 0 0.000000 2.103424 0.273825 3 9 0 0.000000 0.000000 2.408593 4 9 0 0.000000 -2.103424 0.273825 5 17 0 0.000000 0.000000 -2.411187 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0061899 1.5525817 1.0238187 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 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. 43 basis functions, 99 primitive gaussians, 43 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 130.3394318715 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1279. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 43 RedAO= T NBF= 20 2 8 13 NBsUse= 43 1.00D-06 NBFU= 20 2 8 13 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) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (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=1378971. Defaulting to unpruned grid for atomic number 54. SCF Done: E(RB3LYP) = -329.640993596 A.U. after 10 cycles Convg = 0.5216D-08 -V/T = 2.0713 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1279. 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 0.000887382 0.000000000 0.000000000 2 9 -0.000176358 0.000000000 -0.000496520 3 9 -0.000133093 0.000000000 0.000000000 4 9 -0.000176358 0.000000000 0.000496520 5 17 -0.000401573 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887382 RMS 0.000318506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000495891 RMS 0.000326420 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 6 8 7 9 10 11 DE= -1.50D-05 DEPred=-1.38D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 1.75D-02 DXNew= 1.4385D+00 5.2646D-02 Trust test= 1.08D+00 RLast= 1.75D-02 DXMaxT set to 8.55D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09185 R2 -0.00283 0.11059 R3 0.04737 -0.00283 0.09185 R4 0.00484 -0.01185 0.00484 0.06048 A1 0.00140 -0.00686 0.00140 -0.00275 0.20715 A2 -0.00140 0.00686 -0.00140 0.00275 0.04285 A3 0.00140 -0.00686 0.00140 -0.00275 -0.04285 A4 -0.00140 0.00686 -0.00140 0.00275 0.04285 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 0.20715 A3 0.04285 0.20715 A4 -0.04285 0.04285 0.20715 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 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.04448 0.05408 0.07790 Eigenvalues --- 0.11567 0.14125 0.25000 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.75040820D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10541 -0.06201 -0.04339 Iteration 1 RMS(Cart)= 0.00591001 RMS(Int)= 0.00001856 Iteration 2 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.97492 -0.00050 0.00046 -0.00362 -0.00316 3.97176 R2 4.04822 0.00013 -0.00029 -0.00062 -0.00091 4.04731 R3 3.97492 -0.00050 0.00046 -0.00362 -0.00316 3.97176 R4 5.05985 -0.00040 0.00097 -0.00804 -0.00707 5.05278 A1 1.56725 -0.00035 -0.00080 -0.00386 -0.00466 1.56259 A2 1.57434 0.00035 0.00080 0.00386 0.00466 1.57900 A3 1.56725 -0.00035 -0.00080 -0.00386 -0.00466 1.56259 A4 1.57434 0.00035 0.00080 0.00386 0.00466 1.57900 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.009869 0.001800 NO RMS Displacement 0.005910 0.001200 NO Predicted change in Energy=-6.278457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.017517 1.390000 0.000000 2 9 0 -0.034762 1.390000 2.101696 3 9 0 -2.159258 1.390000 0.000000 4 9 0 -0.034762 1.390000 -2.101696 5 17 0 2.656299 1.390000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.101767 0.000000 3 F 2.141742 2.988412 0.000000 4 F 2.101767 4.203392 2.988412 0.000000 5 Cl 2.673816 3.414519 4.815558 3.414519 0.000000 Stoichiometry ClF3Xe Framework group C2V[C2(ClXeF),SGV(F2)] 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 0.263967 2 9 0 0.000000 2.101696 0.281213 3 9 0 0.000000 0.000000 2.405709 4 9 0 0.000000 -2.101696 0.281213 5 17 0 0.000000 0.000000 -2.409849 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0111361 1.5549653 1.0254289 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 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. 43 basis functions, 99 primitive gaussians, 43 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 130.4625665282 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1279. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 43 RedAO= T NBF= 20 2 8 13 NBsUse= 43 1.00D-06 NBFU= 20 2 8 13 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) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (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=1378971. Defaulting to unpruned grid for atomic number 54. SCF Done: E(RB3LYP) = -329.640998960 A.U. after 10 cycles Convg = 0.3728D-08 -V/T = 2.0713 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1279. 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 -0.000136941 0.000000000 0.000000000 2 9 0.000027025 0.000000000 -0.000073028 3 9 -0.000080706 0.000000000 0.000000000 4 9 0.000027025 0.000000000 0.000073028 5 17 0.000163597 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163597 RMS 0.000065400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000163597 RMS 0.000070725 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 6 8 7 9 10 11 12 DE= -5.36D-06 DEPred=-6.28D-06 R= 8.54D-01 SS= 1.41D+00 RLast= 1.26D-02 DXNew= 1.4385D+00 3.7669D-02 Trust test= 8.54D-01 RLast= 1.26D-02 DXMaxT set to 8.55D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08598 R2 0.00041 0.10665 R3 0.04150 0.00041 0.08598 R4 0.00068 -0.00929 0.00068 0.06870 A1 0.00081 -0.00463 0.00081 0.00449 0.20755 A2 -0.00081 0.00463 -0.00081 -0.00449 0.04245 A3 0.00081 -0.00463 0.00081 0.00449 -0.04245 A4 -0.00081 0.00463 -0.00081 -0.00449 0.04245 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 0.20755 A3 0.04245 0.20755 A4 -0.04245 0.04245 0.20755 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 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.04448 0.06341 0.07934 Eigenvalues --- 0.11265 0.12762 0.25000 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.92437196D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88000 0.12471 -0.02836 0.02365 Iteration 1 RMS(Cart)= 0.00101058 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.45D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.97176 -0.00007 0.00012 -0.00071 -0.00059 3.97117 R2 4.04731 0.00008 -0.00026 0.00137 0.00110 4.04841 R3 3.97176 -0.00007 0.00012 -0.00071 -0.00059 3.97117 R4 5.05278 0.00016 0.00099 0.00143 0.00243 5.05521 A1 1.56259 0.00005 0.00066 -0.00008 0.00057 1.56316 A2 1.57900 -0.00005 -0.00066 0.00008 -0.00057 1.57843 A3 1.56259 0.00005 0.00066 -0.00008 0.00057 1.56316 A4 1.57900 -0.00005 -0.00066 0.00008 -0.00057 1.57843 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.002280 0.001800 NO RMS Displacement 0.001011 0.001200 YES Predicted change in Energy=-3.447960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.018139 1.390000 0.000000 2 9 0 -0.034178 1.390000 2.101392 3 9 0 -2.160465 1.390000 0.000000 4 9 0 -0.034178 1.390000 -2.101392 5 17 0 2.656960 1.390000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.101454 0.000000 3 F 2.142326 2.989472 0.000000 4 F 2.101454 4.202785 2.989472 0.000000 5 Cl 2.675100 3.414393 4.817425 3.414393 0.000000 Stoichiometry ClF3Xe Framework group C2V[C2(ClXeF),SGV(F2)] 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 0.264358 2 9 0 0.000000 2.101392 0.280397 3 9 0 0.000000 0.000000 2.406683 4 9 0 0.000000 -2.101392 0.280397 5 17 0 0.000000 0.000000 -2.410742 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0120054 1.5537753 1.0250119 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 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. 43 basis functions, 99 primitive gaussians, 43 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 130.4471390673 Hartrees. NAtoms= 5 NActive= 5 NUniq= 4 SFac= 1.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1279. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 43 RedAO= T NBF= 20 2 8 13 NBsUse= 43 1.00D-06 NBFU= 20 2 8 13 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) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (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=1378971. Defaulting to unpruned grid for atomic number 54. SCF Done: E(RB3LYP) = -329.640999300 A.U. after 8 cycles Convg = 0.8940D-08 -V/T = 2.0713 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 1741 LenC2= 272 LenP2D= 1279. 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 -0.000008932 0.000000000 0.000000000 2 9 0.000001903 0.000000000 -0.000004290 3 9 0.000010416 0.000000000 0.000000000 4 9 0.000001903 0.000000000 0.000004290 5 17 -0.000005290 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010416 RMS 0.000004166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010416 RMS 0.000004560 Search for a local minimum. Step number 13 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 6 8 7 9 10 11 12 13 DE= -3.41D-07 DEPred=-3.45D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 3.02D-03 DXMaxT set to 8.55D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08565 R2 -0.00049 0.11055 R3 0.04117 -0.00049 0.08565 R4 0.00194 -0.00911 0.00194 0.07137 A1 0.00082 -0.00406 0.00082 0.00355 0.20740 A2 -0.00082 0.00406 -0.00082 -0.00355 0.04260 A3 0.00082 -0.00406 0.00082 0.00355 -0.04260 A4 -0.00082 0.00406 -0.00082 -0.00355 0.04260 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 0.20740 A3 0.04260 0.20740 A4 -0.04260 0.04260 0.20740 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 0 -1 1 1 1 1 1 1 Eigenvalues --- 0.00230 0.00230 0.04448 0.06684 0.07936 Eigenvalues --- 0.11483 0.12731 0.25000 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.40403116D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.96223 0.03486 -0.00029 -0.00229 0.00549 Iteration 1 RMS(Cart)= 0.00006235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.47D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.97117 0.00000 -0.00003 0.00000 -0.00003 3.97114 R2 4.04841 -0.00001 -0.00009 0.00000 -0.00009 4.04832 R3 3.97117 0.00000 -0.00003 0.00000 -0.00003 3.97114 R4 5.05521 -0.00001 -0.00008 0.00000 -0.00008 5.05512 A1 1.56316 0.00000 0.00004 0.00000 0.00004 1.56320 A2 1.57843 0.00000 -0.00004 0.00000 -0.00004 1.57839 A3 1.56316 0.00000 0.00004 0.00000 0.00004 1.56320 A4 1.57843 0.00000 -0.00004 0.00000 -0.00004 1.57839 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.215683D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1015 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1423 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1015 -DE/DX = 0.0 ! ! R4 R(1,5) 2.6751 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.5627 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.4373 -DE/DX = 0.0 ! ! A3 A(3,1,4) 89.5627 -DE/DX = 0.0 ! ! A4 A(4,1,5) 90.4373 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,2,5,3) 0.0 -DE/DX = 0.0 ! ! D3 D(1,2,5,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.018139 1.390000 0.000000 2 9 0 -0.034178 1.390000 2.101392 3 9 0 -2.160465 1.390000 0.000000 4 9 0 -0.034178 1.390000 -2.101392 5 17 0 2.656960 1.390000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.101454 0.000000 3 F 2.142326 2.989472 0.000000 4 F 2.101454 4.202785 2.989472 0.000000 5 Cl 2.675100 3.414393 4.817425 3.414393 0.000000 Stoichiometry ClF3Xe Framework group C2V[C2(ClXeF),SGV(F2)] 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 0.264358 2 9 0 0.000000 2.101392 0.280397 3 9 0 0.000000 0.000000 2.406683 4 9 0 0.000000 -2.101392 0.280397 5 17 0 0.000000 0.000000 -2.410742 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0120054 1.5537753 1.0250119 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.73012 -24.73012 -24.72600 -1.19906 -1.18223 Alpha occ. eigenvalues -- -1.16643 -0.96790 -0.83043 -0.58837 -0.57449 Alpha occ. eigenvalues -- -0.53902 -0.43847 -0.43349 -0.43284 -0.42540 Alpha occ. eigenvalues -- -0.42335 -0.41768 -0.40383 -0.37758 -0.36034 Alpha occ. eigenvalues -- -0.35780 Alpha virt. eigenvalues -- -0.25262 -0.22795 0.33852 0.36563 0.42383 Alpha virt. eigenvalues -- 0.60288 0.64823 0.67364 0.74667 0.74883 Alpha virt. eigenvalues -- 0.78478 0.81238 0.82933 0.83859 0.88855 Alpha virt. eigenvalues -- 0.90545 0.93941 1.27732 1.46641 1.67555 Alpha virt. eigenvalues -- 5.14563 13.65515 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 6.500383 -0.016501 -0.037211 -0.016501 0.044249 2 F -0.016501 9.469011 -0.003385 0.000386 -0.003927 3 F -0.037211 -0.003385 9.455398 -0.003385 0.000402 4 F -0.016501 0.000386 -0.003385 9.469011 -0.003927 5 Cl 0.044249 -0.003927 0.000402 -0.003927 7.185796 Mulliken atomic charges: 1 1 Xe 1.525582 2 F -0.445584 3 F -0.411820 4 F -0.445584 5 Cl -0.222594 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe 1.525582 2 F -0.445584 3 F -0.411820 4 F -0.445584 5 Cl -0.222594 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 743.0597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.8110 Tot= 0.8110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7296 YY= -59.5396 ZZ= -58.1149 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3984 YY= -5.4116 ZZ= -3.9869 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 12.9906 XYY= 0.0000 XXY= 0.0000 XXZ= 10.3822 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.8618 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.9810 YYYY= -384.9096 ZZZZ= -707.4198 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.1154 XXZZ= -119.5428 YYZZ= -165.3074 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.304471390673D+02 E-N=-1.035869802881D+03 KE= 3.076984008371D+02 Symmetry A1 KE= 1.856528399006D+02 Symmetry A2 KE= 6.271508196645D+00 Symmetry B1 KE= 1.575816054044D+01 Symmetry B2 KE= 1.000158921995D+02 1|1|UNPC-CHWS-270|FOpt|RB3LYP|LANL2DZ|Cl1F3Xe1|DS2909|31-Oct-2011|0||# opt b3lyp/lanl2dz geom=connectivity||XeF3Cl geom opt||0,1|Xe,-0.01813 91751,1.39000001,0.|F,-0.0341782182,1.39000001,2.1013924831|F,-2.16046 47362,1.39000001,0.|F,-0.0341782182,1.39000001,-2.1013924831|Cl,2.6569 603476,1.39000001,0.||Version=IA32W-G09RevB.01|State=1-A1|HF=-329.6409 993|RMSD=8.940e-009|RMSF=4.166e-006|Dipole=0.3190865,0.,0.|Quadrupole= -2.9641319,6.9874968,-4.0233649,0.,0.,0.|PG=C02V [C2(Cl1Xe1F1),SGV(F2) ]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 14:57:43 2011.