Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/456304/Gau-14689.inp" -scrdir="/scratch/webmo-13362/456304/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 14690. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Feb-2020 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. ------------------------------------------ #N B3LYP/DGDZVP OPT FREQ Geom=Connectivity ------------------------------------------ 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=27,6=1,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=27,6=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- XeF4 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Xe F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 3 A3 2 D2 0 Variables: B1 2.03 B2 2.03 B3 2.03 B4 2.03 A1 90. A2 90. A3 90. D1 180. D2 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.03 estimate D2E/DX2 ! ! R2 R(1,3) 2.03 estimate D2E/DX2 ! ! R3 R(1,4) 2.03 estimate D2E/DX2 ! ! R4 R(1,5) 2.03 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A5 L(2,1,5,4,-1) 180.0 estimate D2E/DX2 ! ! A6 L(3,1,4,5,-1) 180.0 estimate D2E/DX2 ! ! A7 L(2,1,5,4,-2) 180.0 estimate D2E/DX2 ! ! A8 L(3,1,4,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D3 D(1,2,4,3) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 25 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 0.000000 0.000000 2 9 0 0.000000 0.000000 2.030000 3 9 0 2.030000 0.000000 0.000000 4 9 0 -2.030000 0.000000 0.000000 5 9 0 0.000000 0.000000 -2.030000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.030000 0.000000 3 F 2.030000 2.870854 0.000000 4 F 2.030000 2.870854 4.060000 0.000000 5 F 2.030000 4.060000 2.870854 2.870854 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 2.030000 -0.000000 3 9 0 2.030000 -0.000000 0.000000 4 9 0 -2.030000 0.000000 0.000000 5 9 0 -0.000000 -2.030000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2275875 3.2275875 1.6137938 Standard basis: DGDZVP (5D, 7F) There are 31 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 16 symmetry adapted cartesian basis functions of B2U symmetry. There are 16 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 15 symmetry adapted basis functions of B2U symmetry. There are 15 symmetry adapted basis functions of B3U symmetry. 92 basis functions, 234 primitive gaussians, 99 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 587.5959238735 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-02 NBF= 26 9 7 7 2 11 15 15 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 26 9 7 7 2 11 15 15 Defaulting to unpruned grid for atomic number 54. ExpMin= 8.18D-02 ExpMax= 2.87D+05 ExpMxC= 4.31D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (A1G) (B1G) (EU) (EU) (B1G) (A1G) (B2G) (EG) (EG) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (A1G) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (A2U) (EU) (EU) (EG) (EG) (A1G) (B2G) (A1G) (B1G) (B2G) (B2U) (EU) (EU) (A1G) (B1G) (A2U) (EG) (EG) (A2G) (EU) (EU) (B1G) (EU) (EU) (A1G) (B2U) (A2G) (EU) (EU) (EG) (EG) (B1U) (A1U) (B1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (B2G) (A1G) (B1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=14706222. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7633.17863549 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0020 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (B1G) (A1G) (EU) (EU) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (A2U) (EU) (EU) (A1G) (EG) (EG) (B2G) (A1G) (B1G) (B2G) (B2U) (EU) (EU) (A1G) (B1G) (EG) (EG) (A2U) (A2G) (EU) (EU) (B1G) (EU) (EU) (A1G) (B2U) (A2G) (EU) (EU) (A2U) (EG) (EG) (B1U) (A1U) (B1G) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (B2G) (A1G) (B1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- **********-184.93136-174.05629-174.05629-174.05231 Alpha occ. eigenvalues -- -38.27280 -33.64791 -33.64791 -33.63576 -25.03266 Alpha occ. eigenvalues -- -25.03263 -25.02423 -25.02423 -25.02143 -24.72256 Alpha occ. eigenvalues -- -24.72256 -24.72256 -24.72256 -7.18868 -5.53152 Alpha occ. eigenvalues -- -5.53152 -5.50519 -2.65750 -2.65640 -2.63499 Alpha occ. eigenvalues -- -2.63499 -2.62795 -1.22465 -1.20013 -1.20013 Alpha occ. eigenvalues -- -1.18701 -0.88177 -0.60175 -0.60175 -0.54079 Alpha occ. eigenvalues -- -0.47837 -0.47620 -0.45576 -0.45576 -0.44587 Alpha occ. eigenvalues -- -0.44587 -0.44530 -0.43109 -0.39904 -0.38893 Alpha virt. eigenvalues -- -0.18546 -0.18546 0.14908 0.17679 0.17679 Alpha virt. eigenvalues -- 0.19356 0.20065 0.20065 0.22188 0.41244 Alpha virt. eigenvalues -- 0.48740 0.66497 0.70403 0.70500 0.70500 Alpha virt. eigenvalues -- 0.72796 0.74854 0.75074 0.75074 0.75934 Alpha virt. eigenvalues -- 0.85272 0.85964 0.85964 1.61877 1.72011 Alpha virt. eigenvalues -- 1.72011 1.87155 2.17370 2.17886 2.19991 Alpha virt. eigenvalues -- 2.19991 2.20316 2.21410 2.21410 2.21631 Alpha virt. eigenvalues -- 2.21669 2.21817 2.21973 2.22214 2.22214 Alpha virt. eigenvalues -- 2.28037 2.28037 2.30640 2.30640 2.38111 Alpha virt. eigenvalues -- 2.48725 2.71199 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 52.009527 0.112120 0.112120 0.112120 0.112120 2 F 0.112120 9.280290 -0.003790 -0.003790 0.000669 3 F 0.112120 -0.003790 9.280290 0.000669 -0.003790 4 F 0.112120 -0.003790 0.000669 9.280290 -0.003790 5 F 0.112120 0.000669 -0.003790 -0.003790 9.280290 Mulliken charges: 1 1 Xe 1.541995 2 F -0.385499 3 F -0.385499 4 F -0.385499 5 F -0.385499 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe 1.541995 2 F -0.385499 3 F -0.385499 4 F -0.385499 5 F -0.385499 Electronic spatial extent (au): = 646.6168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0463 YY= -56.0463 ZZ= -45.0623 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6613 YY= -3.6613 ZZ= 7.3227 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.8967 YYYY= -332.8967 ZZZZ= -38.0054 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -98.8961 XXZZ= -55.7705 YYZZ= -55.7705 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 5.875959238735D+02 E-N=-1.926916291865D+04 KE= 7.617979249371D+03 Symmetry AG KE= 4.285627386496D+03 Symmetry B1G KE= 2.167310662517D+02 Symmetry B2G KE= 2.103406798800D+02 Symmetry B3G KE= 2.103406798800D+02 Symmetry AU KE=-1.852884572118D-22 Symmetry B1U KE= 8.489469180262D+02 Symmetry B2U KE= 9.229962594186D+02 Symmetry B3U KE= 9.229962594186D+02 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. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 54 0.000000000 0.000000000 -0.000000000 2 9 0.000000000 -0.000000000 -0.000277000 3 9 -0.000277000 -0.000000000 0.000000000 4 9 0.000277000 -0.000000000 0.000000000 5 9 0.000000000 -0.000000000 0.000277000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277000 RMS 0.000143042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277000 RMS 0.000143042 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.16708 R2 0.00000 0.16708 R3 0.00000 0.00000 0.16708 R4 0.00000 0.00000 0.00000 0.16708 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 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 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00230 A6 0.00000 0.00000 0.00000 0.00000 0.00230 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 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 A7 A8 D1 D2 D3 A7 0.00230 A8 0.00000 0.00230 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.12615 0.12615 0.16708 Eigenvalues --- 0.16708 0.16708 0.16708 0.25000 RFO step: Lambda=-1.83688910D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.15D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83614 -0.00028 0.00000 -0.00166 -0.00166 3.83449 R2 3.83614 -0.00028 0.00000 -0.00166 -0.00166 3.83449 R3 3.83614 -0.00028 0.00000 -0.00166 -0.00166 3.83449 R4 3.83614 -0.00028 0.00000 -0.00166 -0.00166 3.83449 A1 1.57080 0.00000 0.00000 -0.00000 0.00000 1.57080 A2 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A3 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.001658 0.001800 YES RMS Displacement 0.000856 0.001200 YES Predicted change in Energy=-9.184446D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.03 -DE/DX = -0.0003 ! ! R2 R(1,3) 2.03 -DE/DX = -0.0003 ! ! R3 R(1,4) 2.03 -DE/DX = -0.0003 ! ! R4 R(1,5) 2.03 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A5 L(2,1,5,4,-1) 180.0 -DE/DX = 0.0 ! ! A6 L(3,1,4,5,-1) 180.0 -DE/DX = 0.0 ! ! A7 L(2,1,5,4,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(3,1,4,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 -0.000000 0.000000 2.030000 3 9 0 2.030000 -0.000000 0.000000 4 9 0 -2.030000 0.000000 -0.000000 5 9 0 0.000000 0.000000 -2.030000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.030000 0.000000 3 F 2.030000 2.870854 0.000000 4 F 2.030000 2.870854 4.060000 0.000000 5 F 2.030000 4.060000 2.870854 2.870854 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 2.030000 0.000000 3 9 0 2.030000 -0.000000 0.000000 4 9 0 -2.030000 0.000000 0.000000 5 9 0 -0.000000 -2.030000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2275875 3.2275875 1.6137938 B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Xe F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 F,1,B4,3,A3,2,D2,0 Variables: B1=2.03 B2=2.03 B3=2.03 B4=2.03 A1=90. A2=90. A3=90. D1=180. D2=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\DGDZVP\F4Xe1\ZDANOVSKAIA\13-Feb-2020\ 0\\#N B3LYP/DGDZVP OPT FREQ Geom=Connectivity\\XeF4\\0,1\Xe,0.,0.,0.\F ,0.,0.,2.03\F,2.03,0.,0.\F,-2.03,0.,0.\F,0.,0.,-2.03\\Version=ES64L-G1 6RevC.01\State=1-A1G\HF=-7633.1786355\RMSD=2.857e-09\RMSF=1.430e-04\Di pole=0.,0.,0.\Quadrupole=-2.7221066,5.4442133,-2.7221066,0.,0.,0.\PG=D 04H [O(Xe1),2C2'(F1.F1)]\\@ The archive entry for this job was punched. QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 0 minutes 14.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 13 08:41:40 2020. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/DGDZVP Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=27,6=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/456304/Gau-14690.chk" ---- XeF4 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Xe,0,0.,0.,0. F,0,0.,0.,2.03 F,0,2.03,0.,0. F,0,-2.03,0.,0. F,0,0.,0.,-2.03 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.03 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.03 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.03 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.03 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A5 L(2,1,5,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A6 L(3,1,4,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A7 L(2,1,5,4,-2) 180.0 calculate D2E/DX2 analytically ! ! A8 L(3,1,4,5,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(1,2,4,3) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 -0.000000 0.000000 -0.000000 2 9 0 -0.000000 -0.000000 2.030000 3 9 0 2.030000 -0.000000 0.000000 4 9 0 -2.030000 0.000000 -0.000000 5 9 0 0.000000 0.000000 -2.030000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Xe 0.000000 2 F 2.030000 0.000000 3 F 2.030000 2.870854 0.000000 4 F 2.030000 2.870854 4.060000 0.000000 5 F 2.030000 4.060000 2.870854 2.870854 0.000000 Stoichiometry F4Xe Framework group D4H[O(Xe),2C2'(F.F)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 54 0 0.000000 0.000000 0.000000 2 9 0 0.000000 2.030000 0.000000 3 9 0 2.030000 -0.000000 0.000000 4 9 0 -2.030000 0.000000 0.000000 5 9 0 -0.000000 -2.030000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2275875 3.2275875 1.6137938 Standard basis: DGDZVP (5D, 7F) There are 31 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 16 symmetry adapted cartesian basis functions of B2U symmetry. There are 16 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 15 symmetry adapted basis functions of B2U symmetry. There are 15 symmetry adapted basis functions of B3U symmetry. 92 basis functions, 234 primitive gaussians, 99 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 587.5959238735 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.00D-02 NBF= 26 9 7 7 2 11 15 15 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 26 9 7 7 2 11 15 15 Defaulting to unpruned grid for atomic number 54. Initial guess from the checkpoint file: "/scratch/webmo-13362/456304/Gau-14690.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (B1G) (A1G) (EU) (EU) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (A2U) (EU) (EU) (A1G) (EG) (EG) (B2G) (A1G) (B1G) (B2G) (B2U) (EU) (EU) (A1G) (B1G) (EG) (EG) (A2U) (A2G) (EU) (EU) (B1G) (EU) (EU) (A1G) (B2U) (A2G) (EU) (EU) (A2U) (EG) (EG) (B1U) (A1U) (B1G) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (B2G) (A1G) (B1G) Keep R1 ints in memory in symmetry-blocked form, NReq=14706222. 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. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. SCF Done: E(RB3LYP) = -7633.17863549 A.U. after 1 cycles NFock= 1 Conv=0.46D-09 -V/T= 2.0020 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 92 NBasis= 92 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 92 NOA= 45 NOB= 45 NVA= 47 NVB= 47 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 54. Keep R1 ints in memory in symmetry-blocked form, NReq=14690071. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.35D-14 1.11D-08 XBig12= 1.16D+02 8.49D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.35D-14 1.11D-08 XBig12= 4.50D+01 2.09D+00. 9 vectors produced by pass 2 Test12= 2.35D-14 1.11D-08 XBig12= 1.61D+00 3.86D-01. 9 vectors produced by pass 3 Test12= 2.35D-14 1.11D-08 XBig12= 1.33D-01 1.68D-01. 9 vectors produced by pass 4 Test12= 2.35D-14 1.11D-08 XBig12= 6.67D-04 8.58D-03. 8 vectors produced by pass 5 Test12= 2.35D-14 1.11D-08 XBig12= 3.39D-06 6.68D-04. 7 vectors produced by pass 6 Test12= 2.35D-14 1.11D-08 XBig12= 1.48D-07 1.40D-04. 4 vectors produced by pass 7 Test12= 2.35D-14 1.11D-08 XBig12= 3.21D-09 3.13D-05. 3 vectors produced by pass 8 Test12= 2.35D-14 1.11D-08 XBig12= 1.17D-10 4.74D-06. 1 vectors produced by pass 9 Test12= 2.35D-14 1.11D-08 XBig12= 1.54D-12 4.42D-07. 1 vectors produced by pass 10 Test12= 2.35D-14 1.11D-08 XBig12= 6.53D-15 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 69 with 9 vectors. Isotropic polarizability for W= 0.000000 41.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (B1G) (A1G) (EU) (EU) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (A2U) (EU) (EU) (A1G) (EG) (EG) (B2G) (A1G) (B1G) (B2G) (B2U) (EU) (EU) (A1G) (B1G) (EG) (EG) (A2U) (A2G) (EU) (EU) (B1G) (EU) (EU) (A1G) (B2U) (A2G) (EU) (EU) (A2U) (EG) (EG) (B1U) (A1U) (B1G) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (B2G) (A1G) (B1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- **********-184.93136-174.05629-174.05629-174.05231 Alpha occ. eigenvalues -- -38.27280 -33.64791 -33.64791 -33.63576 -25.03266 Alpha occ. eigenvalues -- -25.03263 -25.02423 -25.02423 -25.02143 -24.72256 Alpha occ. eigenvalues -- -24.72256 -24.72256 -24.72256 -7.18868 -5.53152 Alpha occ. eigenvalues -- -5.53152 -5.50519 -2.65750 -2.65640 -2.63499 Alpha occ. eigenvalues -- -2.63499 -2.62795 -1.22465 -1.20013 -1.20013 Alpha occ. eigenvalues -- -1.18701 -0.88177 -0.60175 -0.60175 -0.54079 Alpha occ. eigenvalues -- -0.47837 -0.47620 -0.45576 -0.45576 -0.44587 Alpha occ. eigenvalues -- -0.44587 -0.44530 -0.43109 -0.39904 -0.38893 Alpha virt. eigenvalues -- -0.18546 -0.18546 0.14908 0.17679 0.17679 Alpha virt. eigenvalues -- 0.19356 0.20065 0.20065 0.22188 0.41244 Alpha virt. eigenvalues -- 0.48740 0.66497 0.70403 0.70500 0.70500 Alpha virt. eigenvalues -- 0.72796 0.74854 0.75074 0.75074 0.75934 Alpha virt. eigenvalues -- 0.85272 0.85964 0.85964 1.61877 1.72011 Alpha virt. eigenvalues -- 1.72011 1.87155 2.17370 2.17886 2.19991 Alpha virt. eigenvalues -- 2.19991 2.20316 2.21410 2.21410 2.21631 Alpha virt. eigenvalues -- 2.21669 2.21817 2.21973 2.22214 2.22214 Alpha virt. eigenvalues -- 2.28037 2.28037 2.30640 2.30640 2.38111 Alpha virt. eigenvalues -- 2.48725 2.71199 Condensed to atoms (all electrons): 1 2 3 4 5 1 Xe 52.009527 0.112120 0.112120 0.112120 0.112120 2 F 0.112120 9.280290 -0.003790 -0.003790 0.000669 3 F 0.112120 -0.003790 9.280290 0.000669 -0.003790 4 F 0.112120 -0.003790 0.000669 9.280290 -0.003790 5 F 0.112120 0.000669 -0.003790 -0.003790 9.280290 Mulliken charges: 1 1 Xe 1.541995 2 F -0.385499 3 F -0.385499 4 F -0.385499 5 F -0.385499 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Xe 1.541995 2 F -0.385499 3 F -0.385499 4 F -0.385499 5 F -0.385499 APT charges: 1 1 Xe 2.390100 2 F -0.597525 3 F -0.597525 4 F -0.597525 5 F -0.597525 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Xe 2.390100 2 F -0.597525 3 F -0.597525 4 F -0.597525 5 F -0.597525 Electronic spatial extent (au): = 646.6168 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.0463 YY= -56.0463 ZZ= -45.0623 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6613 YY= -3.6613 ZZ= 7.3227 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.8967 YYYY= -332.8967 ZZZZ= -38.0054 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -98.8961 XXZZ= -55.7705 YYZZ= -55.7705 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 5.875959238735D+02 E-N=-1.926916291850D+04 KE= 7.617979249181D+03 Symmetry AG KE= 4.285627386386D+03 Symmetry B1G KE= 2.167310662443D+02 Symmetry B2G KE= 2.103406798616D+02 Symmetry B3G KE= 2.103406798616D+02 Symmetry AU KE=-1.852884572118D-22 Symmetry B1U KE= 8.489469180045D+02 Symmetry B2U KE= 9.229962594114D+02 Symmetry B3U KE= 9.229962594114D+02 Exact polarizability: 53.575 -0.000 53.575 0.000 -0.000 17.950 Approx polarizability: 124.650 -0.000 124.650 -0.000 0.000 24.051 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Defaulting to unpruned grid for atomic number 54. Full mass-weighted force constant matrix: Low frequencies --- -0.0364 -0.0363 -0.0179 5.8663 11.8652 11.8652 Low frequencies --- 149.1777 149.1777 158.1474 Diagonal vibrational polarizability: 20.8162620 20.8162619 14.5057575 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 EU EU B2U Frequencies -- 149.1777 149.1777 158.1474 Red. masses -- 21.1398 21.1398 18.9984 Frc consts -- 0.2772 0.2772 0.2800 IR Inten -- 2.2624 2.2624 0.0000 Atom AN X Y Z X Y Z X Y Z 1 54 -0.14 0.00 0.00 -0.00 -0.14 0.00 0.00 -0.00 0.00 2 9 0.67 0.00 -0.00 0.00 -0.19 -0.00 0.00 0.00 0.50 3 9 -0.19 -0.00 -0.00 -0.00 0.67 0.00 -0.00 0.00 -0.50 4 9 -0.19 -0.00 -0.00 -0.00 0.67 0.00 0.00 0.00 -0.50 5 9 0.67 0.00 -0.00 0.00 -0.19 -0.00 -0.00 -0.00 0.50 4 5 6 B2G A2U B1G Frequencies -- 187.2163 266.5488 479.0220 Red. masses -- 18.9984 27.6495 18.9984 Frc consts -- 0.3923 1.1574 2.5685 IR Inten -- 0.0000 38.2966 0.0000 Atom AN X Y Z X Y Z X Y Z 1 54 0.00 -0.00 -0.00 0.00 0.00 0.28 -0.00 -0.00 -0.00 2 9 0.50 -0.00 -0.00 -0.00 0.00 -0.48 0.00 0.50 -0.00 3 9 -0.00 0.50 0.00 0.00 -0.00 -0.48 -0.50 -0.00 0.00 4 9 -0.00 -0.50 0.00 -0.00 -0.00 -0.48 0.50 -0.00 0.00 5 9 -0.50 -0.00 -0.00 -0.00 -0.00 -0.48 0.00 -0.50 -0.00 7 8 9 A1G EU EU Frequencies -- 512.8143 570.9939 570.9939 Red. masses -- 18.9984 24.0970 24.0970 Frc consts -- 2.9437 4.6289 4.6289 IR Inten -- 0.0000 219.0476 219.0476 Atom AN X Y Z X Y Z X Y Z 1 54 0.00 0.00 -0.00 -0.21 -0.00 0.00 0.00 -0.21 0.00 2 9 -0.00 0.50 0.00 0.05 0.00 -0.00 -0.00 0.69 -0.00 3 9 0.50 0.00 0.00 0.69 0.00 -0.00 -0.00 0.05 -0.00 4 9 -0.50 0.00 0.00 0.69 0.00 -0.00 -0.00 0.05 -0.00 5 9 -0.00 -0.50 0.00 0.05 0.00 -0.00 -0.00 0.69 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 54 and mass 131.90420 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Molecular mass: 207.89781 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 559.161044 559.161044 1118.322088 X 1.000000 -0.000000 0.000000 Y 0.000000 1.000000 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 8. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15490 0.15490 0.07745 Rotational constants (GHZ): 3.22759 3.22759 1.61379 Zero-point vibrational energy 18207.7 (Joules/Mol) 4.35175 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 214.63 214.63 227.54 269.36 383.50 (Kelvin) 689.21 737.83 821.53 821.53 Zero-point correction= 0.006935 (Hartree/Particle) Thermal correction to Energy= 0.013539 Thermal correction to Enthalpy= 0.014483 Thermal correction to Gibbs Free Energy= -0.023181 Sum of electronic and zero-point Energies= -7633.171701 Sum of electronic and thermal Energies= -7633.165096 Sum of electronic and thermal Enthalpies= -7633.164152 Sum of electronic and thermal Free Energies= -7633.201817 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.496 19.960 79.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.900 Rotational 0.889 2.981 23.217 Vibrational 6.719 13.999 14.155 Vibration 1 0.618 1.904 2.683 Vibration 2 0.618 1.904 2.683 Vibration 3 0.621 1.893 2.572 Vibration 4 0.632 1.857 2.255 Vibration 5 0.672 1.734 1.618 Vibration 6 0.835 1.297 0.713 Vibration 7 0.868 1.222 0.627 Vibration 8 0.927 1.094 0.502 Vibration 9 0.927 1.094 0.502 Q Log10(Q) Ln(Q) Total Bot 0.459864D+11 10.662630 24.551612 Total V=0 0.712005D+14 13.852483 31.896521 Vib (Bot) 0.147511D-01 -1.831175 -4.216436 Vib (Bot) 1 0.135957D+01 0.133400 0.307165 Vib (Bot) 2 0.135957D+01 0.133400 0.307165 Vib (Bot) 3 0.127906D+01 0.106891 0.246125 Vib (Bot) 4 0.107011D+01 0.029427 0.067758 Vib (Bot) 5 0.726319D+00 -0.138873 -0.319766 Vib (Bot) 6 0.349434D+00 -0.456635 -1.051441 Vib (Bot) 7 0.316829D+00 -0.499175 -1.149393 Vib (Bot) 8 0.269274D+00 -0.569805 -1.312025 Vib (Bot) 9 0.269274D+00 -0.569805 -1.312025 Vib (V=0) 0.228391D+02 1.358678 3.128473 Vib (V=0) 1 0.194859D+01 0.289721 0.667107 Vib (V=0) 2 0.194859D+01 0.289721 0.667107 Vib (V=0) 3 0.187331D+01 0.272611 0.627709 Vib (V=0) 4 0.168116D+01 0.225608 0.519481 Vib (V=0) 5 0.138178D+01 0.140440 0.323374 Vib (V=0) 6 0.111000D+01 0.045324 0.104363 Vib (V=0) 7 0.109193D+01 0.038195 0.087946 Vib (V=0) 8 0.106790D+01 0.028530 0.065693 Vib (V=0) 9 0.106790D+01 0.028530 0.065693 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.117823D+09 8.071229 18.584691 Rotational 0.264592D+05 4.422576 10.183358 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 54 0.000000000 0.000000000 0.000000000 2 9 -0.000000000 -0.000000000 -0.000276997 3 9 -0.000276997 -0.000000000 0.000000000 4 9 0.000276997 -0.000000000 0.000000000 5 9 0.000000000 -0.000000000 0.000276997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276997 RMS 0.000143041 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000276997 RMS 0.000143041 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.17686 R2 0.00602 0.17686 R3 0.00602 0.00017 0.17686 R4 0.00017 0.00602 0.00602 0.17686 A1 -0.00411 -0.00411 0.00411 0.00411 0.03581 A2 -0.00411 0.00411 -0.00411 0.00411 -0.02311 A3 0.00411 -0.00411 0.00411 -0.00411 -0.02311 A4 0.00411 0.00411 -0.00411 -0.00411 0.01041 A5 -0.00000 0.00822 -0.00822 0.00000 -0.01270 A6 0.00822 0.00000 0.00000 -0.00822 -0.01270 A7 0.00000 0.00000 0.00000 0.00000 -0.00000 A8 -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 A5 A6 A2 0.03581 A3 0.01041 0.03581 A4 -0.02311 -0.02311 0.03581 A5 0.01270 -0.01270 0.01270 0.02541 A6 -0.01270 0.01270 0.01270 0.00000 0.02541 A7 -0.00000 0.00000 0.00000 0.00000 0.00000 A8 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 A7 A8 D1 D2 D3 A7 0.02054 A8 -0.01180 0.08216 D1 -0.02054 0.01180 0.02054 D2 0.02054 -0.01180 -0.02054 0.02054 D3 0.00834 -0.05810 -0.00834 0.00834 0.04108 ITU= 0 Eigenvalues --- 0.04870 0.04870 0.05274 0.09244 0.13212 Eigenvalues --- 0.16498 0.17880 0.17880 0.18907 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00075654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.29D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83614 -0.00028 0.00000 -0.00147 -0.00147 3.83468 R2 3.83614 -0.00028 0.00000 -0.00147 -0.00147 3.83468 R3 3.83614 -0.00028 0.00000 -0.00147 -0.00147 3.83468 R4 3.83614 -0.00028 0.00000 -0.00147 -0.00147 3.83468 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A4 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.001465 0.001800 YES RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-8.116174D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.03 -DE/DX = -0.0003 ! ! R2 R(1,3) 2.03 -DE/DX = -0.0003 ! ! R3 R(1,4) 2.03 -DE/DX = -0.0003 ! ! R4 R(1,5) 2.03 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A5 L(2,1,5,4,-1) 180.0 -DE/DX = 0.0 ! ! A6 L(3,1,4,5,-1) 180.0 -DE/DX = 0.0 ! ! A7 L(2,1,5,4,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(3,1,4,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.417000D+02 0.617930D+01 0.687539D+01 aniso 0.356244D+02 0.527900D+01 0.587368D+01 xx 0.535748D+02 0.793896D+01 0.883328D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.179503D+02 0.265996D+01 0.295961D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.535748D+02 0.793896D+01 0.883328D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\DGDZVP\F4Xe1\ZDANOVSKAIA\13-Feb-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/DGDZVP Freq\ \XeF4\\0,1\Xe,0.,0.,0.\F,0.,0.,2.03\F,2.03,0.,0.\F,-2.03,0.,0.\F,0.,0. ,-2.03\\Version=ES64L-G16RevC.01\State=1-A1G\HF=-7633.1786355\RMSD=4.5 51e-10\RMSF=1.430e-04\ZeroPoint=0.006935\Thermal=0.0135392\ETot=-7633. 1650963\HTot=-7633.1641521\GTot=-7633.2018168\Dipole=0.,0.,0.\DipoleDe riv=2.8970246,0.,0.,0.,1.3762508,0.,0.,0.,2.8970246,-0.2227925,0.,0.,0 .,-0.3440627,0.,0.,0.,-1.2257198,-1.2257198,0.,0.,0.,-0.3440627,0.,0., 0.,-0.2227925,-1.2257198,0.,0.,0.,-0.3440627,0.,0.,0.,-0.2227925,-0.22 27925,0.,0.,0.,-0.3440627,0.,0.,0.,-1.2257198\Polar=53.5747613,0.,17.9 503315,0.,0.,53.5747613\Quadrupole=-2.7221066,5.4442131,-2.7221066,0., 0.,0.\PG=D04H [O(Xe1),2C2'(F1.F1)]\NImag=0\\0.41544223,0.,0.12963748,0 .,0.,0.41544224,-0.02245922,0.,0.,0.01324805,0.,-0.03240937,0.,0.,0.01 264840,0.,0.,-0.18526190,0.,0.,0.17685532,-0.18526190,0.,0.,0.00428767 ,0.,0.00602428,0.17685532,0.,-0.03240937,0.,0.,0.00360690,0.,0.,0.0126 4840,0.,0.,-0.02245922,0.00629374,0.,0.00428767,0.,0.,0.01324805,-0.18 526190,0.,0.,0.00428767,0.,-0.00602428,-0.00016877,0.,0.,0.17685532,0. ,-0.03240937,0.,0.,0.00360690,0.,0.,0.01254718,0.,0.,0.01264840,0.,0., -0.02245922,-0.00629374,0.,0.00428767,0.,0.,0.00063582,0.,0.,0.0132480 5,-0.02245922,0.,0.,0.00063582,0.,0.,0.00428767,0.,-0.00629374,0.00428 767,0.,0.00629374,0.01324805,0.,-0.03240937,0.,0.,0.01254718,0.,0.,0.0 0360690,0.,0.,0.00360690,0.,0.,0.01264840,0.,0.,-0.18526190,0.,0.,-0.0 0016877,-0.00602428,0.,0.00428767,0.00602428,0.,0.00428767,0.,0.,0.176 85532\\0.,0.,0.,0.,0.,0.00027700,0.00027700,0.,0.,-0.00027700,0.,0.,0. ,0.,-0.00027700\\\@ The archive entry for this job was punched. ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 0 minutes 42.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 13 08:41:47 2020.