Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402292/Gau-18007.inp" -scrdir="/scratch/webmo-13362/402292/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18008. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Aug-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; ------------- PClF4 (axial) ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P F 1 B1 F 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 F 1 B5 2 A4 3 D3 0 Variables: B1 2.07058 B2 2.17784 B3 2.17784 B4 2.07058 B5 2.07058 A1 90. A2 90. A3 119.99999 A4 119.99999 D1 180. D2 -90. D3 90. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0706 estimate D2E/DX2 ! ! R2 R(1,3) 2.1778 estimate D2E/DX2 ! ! R3 R(1,4) 2.1778 estimate D2E/DX2 ! ! R4 R(1,5) 2.0706 estimate D2E/DX2 ! ! R5 R(1,6) 2.0706 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(2,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A10 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.070579 3 9 0 2.177841 0.000000 0.000000 4 17 0 -2.177841 0.000000 0.000000 5 9 0 0.000000 1.793174 -1.035289 6 9 0 0.000000 -1.793174 -1.035289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 2.070579 0.000000 3 F 2.177841 3.005044 0.000000 4 Cl 2.177841 3.005044 4.355682 0.000000 5 F 2.070579 3.586348 3.005044 3.005044 0.000000 6 F 2.070579 3.586348 3.005044 3.005044 3.586348 6 6 F 0.000000 Stoichiometry ClF4P Framework group C3V[C3(FPCl),3SGV(F)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.256217 2 9 0 0.000000 2.070579 -0.256217 3 9 0 0.000000 0.000000 -2.434058 4 17 0 0.000000 0.000000 1.921624 5 9 0 -1.793174 -1.035289 -0.256217 6 9 0 1.793174 -1.035289 -0.256217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0682131 1.3672901 1.3672901 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 376.3321181086 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 98 RedAO= T EigKep= 7.76D-03 NBF= 65 33 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 65 33 ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=17793070. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 1 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 4 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 3 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 4 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 3 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 3 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -1200.68923977 A.U. after 24 cycles NFock= 24 Conv=0.10D-07 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (?A) (?A) (?A) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -101.63425 -77.41670 -24.74371 -24.74371 -24.74371 Alpha occ. eigenvalues -- -24.72759 -9.55019 -7.31519 -7.30366 -7.30366 Alpha occ. eigenvalues -- -6.84879 -5.01291 -5.01291 -5.01090 -1.16787 Alpha occ. eigenvalues -- -1.16204 -1.16204 -1.13912 -0.90886 -0.70364 Alpha occ. eigenvalues -- -0.50619 -0.50081 -0.50081 -0.43075 -0.43075 Alpha occ. eigenvalues -- -0.42782 -0.42781 -0.42223 -0.41954 -0.41348 Alpha occ. eigenvalues -- -0.40018 -0.40018 -0.38808 -0.38808 Alpha virt. eigenvalues -- -0.28323 -0.15065 -0.15065 -0.09525 0.23537 Alpha virt. eigenvalues -- 0.25311 0.25311 0.28298 0.35322 0.37930 Alpha virt. eigenvalues -- 0.37930 0.49359 0.49359 0.51870 0.52300 Alpha virt. eigenvalues -- 0.52300 0.53728 0.79345 0.79345 0.82221 Alpha virt. eigenvalues -- 0.82221 1.01871 1.05350 1.05350 1.10199 Alpha virt. eigenvalues -- 1.10833 1.13959 1.16450 1.16450 1.20653 Alpha virt. eigenvalues -- 1.20653 1.27041 1.27041 1.30396 1.52301 Alpha virt. eigenvalues -- 1.55223 1.55223 1.66067 1.79347 1.81264 Alpha virt. eigenvalues -- 1.81264 1.82758 1.82758 1.83015 1.83236 Alpha virt. eigenvalues -- 1.83236 1.83359 1.83783 1.83783 1.85187 Alpha virt. eigenvalues -- 1.85187 1.86437 1.89708 1.89708 1.92985 Alpha virt. eigenvalues -- 1.99802 2.03417 2.03417 3.27241 3.67507 Alpha virt. eigenvalues -- 3.67507 3.76778 3.90894 4.19431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.036963 0.157339 0.136665 0.158854 0.157339 0.157339 2 F 0.157339 9.153677 -0.003260 -0.018257 -0.000313 -0.000313 3 F 0.136665 -0.003260 9.137727 0.000191 -0.003260 -0.003260 4 Cl 0.158854 -0.018257 0.000191 16.959811 -0.018257 -0.018257 5 F 0.157339 -0.000313 -0.003260 -0.018257 9.153677 -0.000313 6 F 0.157339 -0.000313 -0.003260 -0.018257 -0.000313 9.153677 Mulliken charges: 1 1 P 1.195503 2 F -0.288871 3 F -0.264804 4 Cl -0.064084 5 F -0.288871 6 F -0.288871 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.195503 2 F -0.288871 3 F -0.264804 4 Cl -0.064084 5 F -0.288871 6 F -0.288871 Electronic spatial extent (au): = 943.0707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.1264 Tot= 2.1264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8608 YY= -47.8608 ZZ= -45.8571 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6679 YY= -0.6679 ZZ= 1.3358 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.7576 ZZZ= 2.3915 XYY= 0.0000 XXY= 4.7576 XXZ= -4.2732 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.2732 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -229.2895 YYYY= -229.2895 ZZZZ= -471.1484 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.5017 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.4298 XXZZ= -120.3564 YYZZ= -120.3564 XXYZ= -1.5017 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.763321181086D+02 E-N=-3.607054265306D+03 KE= 1.193874704518D+03 Symmetry A' KE= 1.005490077419D+03 Symmetry A" KE= 1.883846270986D+02 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.028673454 0.000000000 -0.000000007 2 9 0.005019502 0.000000009 -0.098914505 3 9 -0.087881854 0.000000000 -0.000000003 4 17 0.044149904 0.000000000 0.000000003 5 9 0.005019497 -0.085662485 0.049457248 6 9 0.005019497 0.085662475 0.049457264 ------------------------------------------------------------------- Cartesian Forces: Max 0.098914505 RMS 0.047094720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098914512 RMS 0.041245465 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04249 0.06564 0.09218 0.09940 0.10177 Eigenvalues --- 0.12688 0.12688 0.12688 0.18625 0.20201 Eigenvalues --- 0.25000 0.25000 RFO step: Lambda=-1.45454043D-01 EMin= 4.24897017D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.06257848 RMS(Int)= 0.00017480 Iteration 2 RMS(Cart)= 0.00013983 RMS(Int)= 0.00000819 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000819 ClnCor: largest displacement from symmetrization is 4.55D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91283 -0.09891 0.00000 -0.14811 -0.14812 3.76471 R2 4.11552 -0.08788 0.00000 -0.14636 -0.14636 3.96916 R3 4.11552 -0.04415 0.00000 -0.05181 -0.05181 4.06371 R4 3.91283 -0.09891 0.00000 -0.14811 -0.14812 3.76471 R5 3.91283 -0.09891 0.00000 -0.14811 -0.14812 3.76471 A1 1.57080 -0.00095 0.00000 -0.00270 -0.00307 1.56773 A2 1.57080 0.00095 0.00000 0.00270 0.00307 1.57386 A3 2.09440 0.00000 0.00000 0.00000 -0.00002 2.09438 A4 2.09440 0.00000 0.00000 0.00000 -0.00002 2.09438 A5 1.57080 -0.00143 0.00000 -0.00344 -0.00307 1.56773 A6 1.57080 -0.00285 0.00000 -0.00472 -0.00307 1.56773 A7 1.57080 0.00143 0.00000 0.00344 0.00307 1.57386 A8 1.57080 0.00285 0.00000 0.00472 0.00307 1.57386 A9 2.09440 0.00000 0.00000 0.00000 -0.00002 2.09438 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 -0.00192 0.00000 -0.00510 -0.00531 1.56548 D2 -1.57080 0.00274 0.00000 0.00584 0.00531 -1.56548 D3 -1.57080 -0.00192 0.00000 -0.00510 -0.00531 -1.57611 D4 1.57080 0.00274 0.00000 0.00584 0.00531 1.57611 D5 -3.14159 0.00604 0.00000 0.01253 0.01063 -3.13096 D6 -1.57080 0.00329 0.00000 0.00669 0.00531 -1.56548 D7 1.57080 0.00329 0.00000 0.00669 0.00531 1.57611 Item Value Threshold Converged? Maximum Force 0.098915 0.000450 NO RMS Force 0.041245 0.000300 NO Maximum Displacement 0.148135 0.001800 NO RMS Displacement 0.062466 0.001200 NO Predicted change in Energy=-5.376500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.004734 0.000000 0.000000 2 9 0 0.010847 0.000000 1.992189 3 9 0 2.105125 0.000000 0.000000 4 17 0 -2.145687 0.000000 0.000000 5 9 0 0.010847 1.725286 -0.996094 6 9 0 0.010847 -1.725286 -0.996095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.992199 0.000000 3 F 2.100391 2.890470 0.000000 4 Cl 2.150422 2.935892 4.250812 0.000000 5 F 1.992199 3.450573 2.890470 2.935892 0.000000 6 F 1.992199 3.450573 2.890470 2.935892 3.450573 6 6 F 0.000000 Stoichiometry ClF4P Framework group C3V[C3(FPCl),3SGV(F)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.257185 2 9 0 0.000000 1.992189 -0.263298 3 9 0 0.000000 0.000000 -2.357576 4 17 0 0.000000 0.000000 1.893236 5 9 0 -1.725286 -0.996095 -0.263298 6 9 0 1.725286 -0.996095 -0.263298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2341777 1.4438521 1.4438521 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 387.8734780932 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 98 RedAO= T EigKep= 7.05D-03 NBF= 65 33 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 65 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402292/Gau-18008.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 (A1) (A1) (?A) (?A) (?A) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) Virtual (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T 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. Keep R1 ints in memory in symmetry-blocked form, NReq=17793070. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1200.74964468 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0057 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.040508575 0.000000000 0.000000002 2 9 0.005583343 0.000000010 -0.101706651 3 9 -0.095212732 0.000000000 -0.000000004 4 17 0.037954140 0.000000000 0.000000001 5 9 0.005583337 -0.088080548 0.050853318 6 9 0.005583337 0.088080539 0.050853334 ------------------------------------------------------------------- Cartesian Forces: Max 0.101706651 RMS 0.049031269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101689040 RMS 0.042558944 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.04D-02 DEPred=-5.38D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0131D-01 Trust test= 1.12D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02750 0.04233 0.06564 0.09218 0.09567 Eigenvalues --- 0.10178 0.12688 0.12688 0.17683 0.18627 Eigenvalues --- 0.25000 0.25000 RFO step: Lambda=-2.16305377D-01 EMin=-2.74993203D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.08444095 RMS(Int)= 0.02114506 Iteration 2 RMS(Cart)= 0.02041876 RMS(Int)= 0.00002120 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00002054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002054 ClnCor: largest displacement from symmetrization is 8.53D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76471 -0.10169 0.00000 -0.24715 -0.24714 3.51757 R2 3.96916 -0.09521 0.00000 -0.25983 -0.25984 3.70933 R3 4.06371 -0.03795 0.00000 -0.05982 -0.05982 4.00388 R4 3.76471 -0.10169 0.00000 -0.24715 -0.24714 3.51757 R5 3.76471 -0.10169 0.00000 -0.24715 -0.24714 3.51757 A1 1.56773 -0.00107 0.00000 -0.00395 -0.00465 1.56308 A2 1.57386 0.00107 0.00000 0.00395 0.00465 1.57851 A3 2.09438 0.00002 0.00000 0.00011 -0.00009 2.09429 A4 2.09438 -0.00004 0.00000 -0.00013 -0.00009 2.09429 A5 1.56773 -0.00161 0.00000 -0.00530 -0.00465 1.56308 A6 1.56773 -0.00322 0.00000 -0.00794 -0.00465 1.56308 A7 1.57386 0.00161 0.00000 0.00530 0.00465 1.57851 A8 1.57386 0.00322 0.00000 0.00794 0.00465 1.57851 A9 2.09438 -0.00004 0.00000 -0.00017 -0.00009 2.09429 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.56548 -0.00217 0.00000 -0.00762 -0.00805 1.55743 D2 -1.56548 0.00310 0.00000 0.00914 0.00805 -1.55743 D3 -1.57611 -0.00217 0.00000 -0.00762 -0.00805 -1.58416 D4 1.57611 0.00310 0.00000 0.00914 0.00805 1.58416 D5 -3.13096 0.00682 0.00000 0.01984 0.01610 -3.11487 D6 -1.56548 0.00372 0.00000 0.01070 0.00805 -1.55743 D7 1.57611 0.00372 0.00000 0.01070 0.00805 1.58416 Item Value Threshold Converged? Maximum Force 0.101689 0.000450 NO RMS Force 0.042559 0.000300 NO Maximum Displacement 0.247231 0.001800 NO RMS Displacement 0.104528 0.001200 NO Predicted change in Energy=-1.059064D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.017244 0.000000 0.000000 2 9 0 0.031606 0.000000 1.861360 3 9 0 1.980136 0.000000 0.000000 4 17 0 -2.101519 0.000000 0.000000 5 9 0 0.031606 1.611985 -0.930680 6 9 0 0.031606 -1.611985 -0.930680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.861416 0.000000 3 F 1.962891 2.694704 0.000000 4 Cl 2.118764 2.831057 4.081655 0.000000 5 F 1.861416 3.223970 2.694704 2.831057 0.000000 6 F 1.861416 3.223970 2.694704 2.831057 3.223970 6 6 F 0.000000 Stoichiometry ClF4P Framework group C3V[C3(FPCl),3SGV(F)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.264194 2 9 0 0.000000 1.861360 -0.278556 3 9 0 0.000000 0.000000 -2.227086 4 17 0 0.000000 0.000000 1.854570 5 9 0 -1.611985 -0.930680 -0.278556 6 9 0 1.611985 -0.930680 -0.278556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5592812 1.5802678 1.5802678 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 408.4562456555 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 98 RedAO= T EigKep= 5.87D-03 NBF= 65 33 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 65 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402292/Gau-18008.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 (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T 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. Keep R1 ints in memory in symmetry-blocked form, NReq=17793070. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1200.85281248 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0057 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.055961233 0.000000000 0.000000002 2 9 0.006272943 0.000000009 -0.098536997 3 9 -0.102066015 0.000000000 -0.000000004 4 17 0.027285963 0.000000000 0.000000001 5 9 0.006272938 -0.085335547 0.049268491 6 9 0.006272938 0.085335538 0.049268507 ------------------------------------------------------------------- Cartesian Forces: Max 0.102066015 RMS 0.049182384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102066015 RMS 0.041922918 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.03D-01 DEPred=-1.06D-01 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5153D+00 Trust test= 9.74D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.04331 0.06564 0.09217 0.10176 Eigenvalues --- 0.12688 0.12688 0.13575 0.18619 0.24999 Eigenvalues --- 0.25000 0.30662 RFO could not converge Lambda in 999 iterations. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.02084546 RMS(Int)= 0.00001891 Iteration 2 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 ClnCor: largest displacement from symmetrization is 2.57D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51757 -0.09849 0.00000 -0.04924 -0.04924 3.46832 R2 3.70933 -0.10207 0.00000 -0.05103 -0.05103 3.65829 R3 4.00388 -0.02729 0.00000 -0.01364 -0.01364 3.99024 R4 3.51757 -0.09849 0.00000 -0.04924 -0.04924 3.46832 R5 3.51757 -0.09849 0.00000 -0.04924 -0.04924 3.46832 A1 1.56308 -0.00120 0.00000 -0.00060 -0.00079 1.56229 A2 1.57851 0.00120 0.00000 0.00060 0.00079 1.57930 A3 2.09429 0.00005 0.00000 0.00002 -0.00002 2.09427 A4 2.09429 -0.00010 0.00000 -0.00005 -0.00002 2.09427 A5 1.56308 -0.00180 0.00000 -0.00090 -0.00079 1.56229 A6 1.56308 -0.00359 0.00000 -0.00180 -0.00079 1.56229 A7 1.57851 0.00180 0.00000 0.00090 0.00079 1.57930 A8 1.57851 0.00359 0.00000 0.00180 0.00079 1.57930 A9 2.09429 -0.00012 0.00000 -0.00006 -0.00002 2.09427 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.55743 -0.00242 0.00000 -0.00121 -0.00137 1.55607 D2 -1.55743 0.00346 0.00000 0.00173 0.00137 -1.55607 D3 -1.58416 -0.00242 0.00000 -0.00121 -0.00137 -1.58553 D4 1.58416 0.00346 0.00000 0.00173 0.00137 1.58553 D5 -3.11487 0.00760 0.00000 0.00380 0.00273 -3.11213 D6 -1.55743 0.00415 0.00000 0.00207 0.00137 -1.55607 D7 1.58416 0.00415 0.00000 0.00207 0.00137 1.58553 Item Value Threshold Converged? Maximum Force 0.102066 0.000450 NO RMS Force 0.041923 0.000300 NO Maximum Displacement 0.049263 0.001800 NO RMS Displacement 0.020785 0.001200 NO Predicted change in Energy=-2.015934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.019635 0.000000 0.000000 2 9 0 0.035244 0.000000 1.835292 3 9 0 1.955521 0.000000 0.000000 4 17 0 -2.091909 0.000000 0.000000 5 9 0 0.035244 1.589409 -0.917645 6 9 0 0.035244 -1.589409 -0.917646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.835358 0.000000 3 F 1.935886 2.656267 0.000000 4 Cl 2.111544 2.809462 4.047430 0.000000 5 F 1.835358 3.178818 2.656267 2.809462 0.000000 6 F 1.835358 3.178818 2.656267 2.809462 3.178818 6 6 F 0.000000 Stoichiometry ClF4P Framework group C3V[C3(FPCl),3SGV(F)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.265468 2 9 0 0.000000 1.835291 -0.281077 3 9 0 0.000000 0.000000 -2.201354 4 17 0 0.000000 0.000000 1.846076 5 9 0 -1.589409 -0.917646 -0.281077 6 9 0 1.589409 -0.917646 -0.281077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6325024 1.6100144 1.6100144 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 412.9006457203 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 98 RedAO= T EigKep= 5.64D-03 NBF= 65 33 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 65 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402292/Gau-18008.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 (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T 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. Keep R1 ints in memory in symmetry-blocked form, NReq=17793070. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1200.87280583 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0056 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.058199047 0.000000000 0.000000002 2 9 0.006388660 0.000000009 -0.096057367 3 9 -0.101854338 0.000000000 -0.000000004 4 17 0.024489323 0.000000000 0.000000001 5 9 0.006388654 -0.083188125 0.048028676 6 9 0.006388654 0.083188116 0.048028692 ------------------------------------------------------------------- Cartesian Forces: Max 0.101854338 RMS 0.048399185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101854338 RMS 0.041066257 Search for a local minimum. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.00D-02 DEPred=-2.02D-02 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.4270D+00 3.0131D-01 Trust test= 9.92D-01 RLast= 1.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03039 0.04345 0.06564 0.09217 0.10174 Eigenvalues --- 0.11524 0.12688 0.12688 0.17296 0.18618 Eigenvalues --- 0.25000 0.25000 RFO step: Lambda=-1.21693297D-03 EMin= 3.03860359D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06263843 RMS(Int)= 0.00095963 Iteration 2 RMS(Cart)= 0.00061166 RMS(Int)= 0.00019835 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00019835 ClnCor: largest displacement from symmetrization is 2.51D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46832 -0.09600 -0.09848 -0.01486 -0.11363 3.35470 R2 3.65829 -0.10185 -0.10207 -0.10035 -0.20243 3.45587 R3 3.99024 -0.02449 -0.02729 0.04595 0.01865 4.00889 R4 3.46832 -0.09600 -0.09848 -0.01486 -0.11363 3.35470 R5 3.46832 -0.09600 -0.09848 -0.01486 -0.11363 3.35470 A1 1.56229 -0.00121 -0.00158 -0.01017 -0.01404 1.54826 A2 1.57930 0.00121 0.00158 0.01017 0.01404 1.59334 A3 2.09427 0.00005 -0.00004 -0.00012 -0.00075 2.09352 A4 2.09427 -0.00011 -0.00004 -0.00064 -0.00075 2.09352 A5 1.56229 -0.00181 -0.00158 -0.01612 -0.01404 1.54826 A6 1.56229 -0.00363 -0.00158 -0.02223 -0.01404 1.54826 A7 1.57930 0.00181 0.00158 0.01612 0.01404 1.59334 A8 1.57930 0.00363 0.00158 0.02223 0.01404 1.59334 A9 2.09427 -0.00014 -0.00004 -0.00067 -0.00075 2.09352 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.55607 -0.00245 -0.00273 -0.02105 -0.02429 1.53178 D2 -1.55607 0.00349 0.00273 0.02457 0.02429 -1.53178 D3 -1.58553 -0.00245 -0.00273 -0.02105 -0.02429 -1.60981 D4 1.58553 0.00349 0.00273 0.02457 0.02429 1.60981 D5 -3.11213 0.00768 0.00547 0.05601 0.04858 -3.06356 D6 -1.55607 0.00419 0.00273 0.03144 0.02429 -1.53178 D7 1.58553 0.00419 0.00273 0.03144 0.02429 1.60981 Item Value Threshold Converged? Maximum Force 0.101854 0.000450 NO RMS Force 0.041066 0.000300 NO Maximum Displacement 0.194893 0.001800 NO RMS Displacement 0.061158 0.001200 NO Predicted change in Energy=-5.260967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.023622 0.000000 0.000000 2 9 0 0.063634 0.000000 1.774779 3 9 0 1.852388 0.000000 0.000000 4 17 0 -2.097789 0.000000 0.000000 5 9 0 0.063634 1.537004 -0.887389 6 9 0 0.063634 -1.537004 -0.887389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.775230 0.000000 3 F 1.828766 2.519818 0.000000 4 Cl 2.121411 2.796710 3.950177 0.000000 5 F 1.775230 3.074007 2.519818 2.796710 0.000000 6 F 1.775230 3.074007 2.519818 2.796710 3.074007 6 6 F 0.000000 Stoichiometry ClF4P Framework group C3V[C3(FPCl),3SGV(F)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.272423 2 9 0 0.000000 1.774779 -0.312435 3 9 0 0.000000 0.000000 -2.101189 4 17 0 0.000000 0.000000 1.848988 5 9 0 -1.537004 -0.887389 -0.312435 6 9 0 1.537004 -0.887389 -0.312435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8150773 1.6787935 1.6787935 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.6074499832 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 98 RedAO= T EigKep= 5.14D-03 NBF= 65 33 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 65 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402292/Gau-18008.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 (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T 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. Keep R1 ints in memory in symmetry-blocked form, NReq=17793070. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1200.92447387 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0055 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.063342990 0.000000000 0.000000002 2 9 0.001458534 0.000000008 -0.087370913 3 9 -0.092817994 0.000000000 -0.000000004 4 17 0.025099413 0.000000000 0.000000001 5 9 0.001458529 -0.075665435 0.043685450 6 9 0.001458529 0.075665426 0.043685464 ------------------------------------------------------------------- Cartesian Forces: Max 0.092817994 RMS 0.044823671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092817994 RMS 0.037389042 Search for a local minimum. Step number 5 out of a maximum of 33 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= -5.17D-02 DEPred=-5.26D-02 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 1.4270D+00 8.8558D-01 Trust test= 9.82D-01 RLast= 2.95D-01 DXMaxT set to 8.86D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04219 0.05875 0.06563 0.09215 0.10181 Eigenvalues --- 0.12497 0.12688 0.12688 0.17286 0.18623 Eigenvalues --- 0.25000 0.25000 RFO step: Lambda=-4.00479427D-02 EMin= 4.21886198D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09689119 RMS(Int)= 0.07897588 Iteration 2 RMS(Cart)= 0.07818177 RMS(Int)= 0.00255809 Iteration 3 RMS(Cart)= 0.00009490 RMS(Int)= 0.00255350 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00255350 ClnCor: largest displacement from symmetrization is 2.59D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35470 -0.08732 -0.22725 -0.15906 -0.38579 2.96890 R2 3.45587 -0.09282 -0.40485 0.03951 -0.36535 3.09051 R3 4.00889 -0.02510 0.03729 -0.17288 -0.13561 3.87328 R4 3.35470 -0.08732 -0.22725 -0.15906 -0.38579 2.96890 R5 3.35470 -0.08732 -0.22725 -0.15906 -0.38579 2.96890 A1 1.54826 -0.00056 -0.02807 0.09558 0.06485 1.61311 A2 1.59334 0.00056 0.02807 -0.09558 -0.06485 1.52849 A3 2.09352 0.00006 -0.00151 0.00940 -0.00222 2.09130 A4 2.09352 -0.00014 -0.00151 0.00590 -0.00222 2.09130 A5 1.54826 -0.00084 -0.02807 0.08944 0.06485 1.61311 A6 1.54826 -0.00168 -0.02807 0.08150 0.06485 1.61311 A7 1.59334 0.00084 0.02807 -0.08944 -0.06485 1.52849 A8 1.59334 0.00168 0.02807 -0.08150 -0.06485 1.52849 A9 2.09352 -0.00017 -0.00151 0.00549 -0.00222 2.09130 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.53178 -0.00113 -0.04858 0.16162 0.11215 1.64393 D2 -1.53178 0.00160 0.04858 -0.15720 -0.11215 -1.64393 D3 -1.60981 -0.00113 -0.04858 0.16162 0.11215 -1.49767 D4 1.60981 0.00160 0.04858 -0.15720 -0.11215 1.49767 D5 -3.06356 0.00353 0.09716 -0.30732 -0.22430 2.99533 D6 -1.53178 0.00193 0.04858 -0.15012 -0.11215 -1.64393 D7 1.60981 0.00193 0.04858 -0.15012 -0.11215 1.49767 Item Value Threshold Converged? Maximum Force 0.092818 0.000450 NO RMS Force 0.037389 0.000300 NO Maximum Displacement 0.387600 0.001800 NO RMS Displacement 0.162654 0.001200 NO Predicted change in Energy=-1.129907D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.093838 0.000000 0.000000 2 9 0 0.027385 0.000000 1.569670 3 9 0 1.729266 0.000000 0.000000 4 17 0 -1.955814 0.000000 0.000000 5 9 0 0.027385 1.359374 -0.784835 6 9 0 0.027385 -1.359374 -0.784835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.571076 0.000000 3 F 1.635429 2.315225 0.000000 4 Cl 2.049652 2.529218 3.685080 0.000000 5 F 1.571076 2.718748 2.315225 2.529218 0.000000 6 F 1.571076 2.718748 2.315225 2.529218 2.718748 6 6 F 0.000000 Stoichiometry ClF4P Framework group C3V[C3(FPCl),3SGV(F)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.322345 2 9 0 0.000000 1.569670 -0.255892 3 9 0 0.000000 0.000000 -1.957773 4 17 0 0.000000 0.000000 1.727307 5 9 0 -1.359374 -0.784835 -0.255892 6 9 0 1.359374 -0.784835 -0.255892 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5988366 1.9873117 1.9873117 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7757158787 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 98 RedAO= T EigKep= 3.52D-03 NBF= 65 33 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 65 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402292/Gau-18008.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 (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T 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. Keep R1 ints in memory in symmetry-blocked form, NReq=17793070. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1201.00354394 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0046 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002503119 0.000000000 0.000000000 2 9 0.020810997 0.000000000 0.003357403 3 9 -0.033163521 0.000000000 -0.000000001 4 17 -0.031772590 0.000000000 -0.000000001 5 9 0.020810997 0.002907595 -0.001678700 6 9 0.020810997 -0.002907595 -0.001678700 ------------------------------------------------------------------- Cartesian Forces: Max 0.033163521 RMS 0.013841747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033163521 RMS 0.011735583 Search for a local minimum. Step number 6 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.91D-02 DEPred=-1.13D-01 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 8.66D-01 DXNew= 1.4894D+00 2.5971D+00 Trust test= 7.00D-01 RLast= 8.66D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04935 0.06559 0.08757 0.09208 0.10169 Eigenvalues --- 0.12688 0.12688 0.16067 0.18450 0.24005 Eigenvalues --- 0.25000 0.25025 RFO step: Lambda=-2.93652242D-02 EMin= 4.93507602D-02 Quartic linear search produced a step of -0.03033. Iteration 1 RMS(Cart)= 0.08848844 RMS(Int)= 0.02835133 Iteration 2 RMS(Cart)= 0.02661872 RMS(Int)= 0.00265629 Iteration 3 RMS(Cart)= 0.00001460 RMS(Int)= 0.00265624 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00265624 ClnCor: largest displacement from symmetrization is 2.70D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96890 0.00247 0.01170 -0.00523 0.00510 2.97400 R2 3.09051 -0.03316 0.01108 -0.34475 -0.33367 2.75684 R3 3.87328 0.03177 0.00411 0.19203 0.19613 4.06941 R4 2.96890 0.00247 0.01170 -0.00523 0.00510 2.97400 R5 2.96890 0.00247 0.01170 -0.00523 0.00510 2.97400 A1 1.61311 -0.00302 -0.00197 -0.05739 -0.06153 1.55158 A2 1.52849 0.00302 0.00197 0.05739 0.06153 1.59002 A3 2.09130 -0.00064 0.00007 0.00651 0.00246 2.09376 A4 2.09130 0.00139 0.00007 0.01064 0.00246 2.09376 A5 1.61311 -0.00456 -0.00197 -0.06380 -0.06153 1.55158 A6 1.61311 -0.00915 -0.00197 -0.07167 -0.06153 1.55158 A7 1.52849 0.00456 0.00197 0.06380 0.06153 1.59002 A8 1.52849 0.00915 0.00197 0.07167 0.06153 1.59002 A9 2.09130 0.00169 0.00007 0.01103 0.00246 2.09376 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.64393 -0.00618 -0.00340 -0.10265 -0.10641 1.53752 D2 -1.64393 0.00866 0.00340 0.10685 0.10641 -1.53752 D3 -1.49767 -0.00618 -0.00340 -0.10265 -0.10641 -1.60407 D4 1.49767 0.00866 0.00340 0.10685 0.10641 1.60407 D5 2.99533 0.01908 0.00680 0.22107 0.21281 -3.07504 D6 -1.64393 0.01042 0.00340 0.11423 0.10641 -1.53752 D7 1.49767 0.01042 0.00340 0.11423 0.10641 1.60407 Item Value Threshold Converged? Maximum Force 0.033164 0.000450 NO RMS Force 0.011736 0.000300 NO Maximum Displacement 0.343251 0.001800 NO RMS Displacement 0.104327 0.001200 NO Predicted change in Energy=-1.908017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.088770 0.000000 0.000000 2 9 0 0.119016 0.000000 1.573483 3 9 0 1.547626 0.000000 0.000000 4 17 0 -2.064669 0.000000 0.000000 5 9 0 0.119016 1.362676 -0.786741 6 9 0 0.119016 -1.362676 -0.786741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.573773 0.000000 3 F 1.458856 2.125270 0.000000 4 Cl 2.153439 2.691529 3.612295 0.000000 5 F 1.573773 2.725352 2.125270 2.691529 0.000000 6 F 1.573773 2.725352 2.125270 2.691529 2.725352 6 6 F 0.000000 Stoichiometry ClF4P Framework group C3V[C3(FPCl),3SGV(F)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.333267 2 9 0 0.000000 1.573483 -0.363512 3 9 0 0.000000 0.000000 -1.792122 4 17 0 0.000000 0.000000 1.820173 5 9 0 -1.362676 -0.786741 -0.363512 6 9 0 1.362676 -0.786741 -0.363512 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5814168 1.9559317 1.9559317 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1569096175 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 98 RedAO= T EigKep= 3.59D-03 NBF= 65 33 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 65 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402292/Gau-18008.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 (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T 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. Keep R1 ints in memory in symmetry-blocked form, NReq=17793070. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1200.99230940 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0043 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.115155402 0.000000000 -0.000000004 2 9 -0.015452978 -0.000000001 0.006738970 3 9 0.144827936 0.000000000 0.000000005 4 17 0.016686400 0.000000000 0.000000001 5 9 -0.015452978 0.005836120 -0.003369485 6 9 -0.015452978 -0.005836119 -0.003369486 ------------------------------------------------------------------- Cartesian Forces: Max 0.144827936 RMS 0.044326415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.144827936 RMS 0.030893029 Search for a local minimum. Step number 7 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 1.12D-02 DEPred=-1.91D-02 R=-5.89D-01 Trust test=-5.89D-01 RLast= 5.35D-01 DXMaxT set to 7.45D-01 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60586. Iteration 1 RMS(Cart)= 0.06284096 RMS(Int)= 0.00104902 Iteration 2 RMS(Cart)= 0.00085938 RMS(Int)= 0.00056561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056561 ClnCor: largest displacement from symmetrization is 3.44D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97400 0.00644 -0.00309 0.00000 -0.00309 2.97091 R2 2.75684 0.14483 0.20216 0.00000 0.20216 2.95900 R3 4.06941 -0.01669 -0.11883 0.00000 -0.11883 3.95058 R4 2.97400 0.00644 -0.00309 0.00000 -0.00309 2.97091 R5 2.97400 0.00644 -0.00309 0.00000 -0.00309 2.97091 A1 1.55158 0.00224 0.03728 0.00000 0.03725 1.58882 A2 1.59002 -0.00224 -0.03728 0.00000 -0.03725 1.55277 A3 2.09376 -0.00022 -0.00149 0.00000 0.00008 2.09383 A4 2.09376 0.00047 -0.00149 0.00000 0.00008 2.09383 A5 1.55158 0.00337 0.03728 0.00000 0.03725 1.58882 A6 1.55158 0.00675 0.03728 0.00000 0.03725 1.58882 A7 1.59002 -0.00337 -0.03728 0.00000 -0.03725 1.55277 A8 1.59002 -0.00675 -0.03728 0.00000 -0.03725 1.55277 A9 2.09376 0.00057 -0.00149 0.00000 0.00008 2.09383 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.53752 0.00455 0.06447 0.00000 0.06449 1.60201 D2 -1.53752 -0.00647 -0.06447 0.00000 -0.06449 -1.60201 D3 -1.60407 0.00455 0.06447 0.00000 0.06449 -1.53958 D4 1.60407 -0.00647 -0.06447 0.00000 -0.06449 1.53958 D5 -3.07504 -0.01424 -0.12894 0.00000 -0.12898 3.07917 D6 -1.53752 -0.00777 -0.06447 0.00000 -0.06449 -1.60201 D7 1.60407 -0.00777 -0.06447 0.00000 -0.06449 1.53958 Item Value Threshold Converged? Maximum Force 0.144828 0.000450 NO RMS Force 0.030893 0.000300 NO Maximum Displacement 0.204025 0.001800 NO RMS Displacement 0.063165 0.001200 NO Predicted change in Energy=-8.833434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.089757 0.000000 0.000000 2 9 0 0.061417 0.000000 1.571884 3 9 0 1.655591 0.000000 0.000000 4 17 0 -2.000802 0.000000 0.000000 5 9 0 0.061417 1.361292 -0.785942 6 9 0 0.061417 -1.361292 -0.785942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.572140 0.000000 3 F 1.565834 2.238797 0.000000 4 Cl 2.090558 2.592984 3.656393 0.000000 5 F 1.572140 2.722583 2.238797 2.592984 0.000000 6 F 1.572140 2.722583 2.238797 2.592984 2.722583 6 6 F 0.000000 Stoichiometry ClF4P Framework group C3V[C3(FPCl),3SGV(F)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.326649 2 9 0 0.000000 1.571884 -0.298310 3 9 0 0.000000 0.000000 -1.892484 4 17 0 0.000000 0.000000 1.763909 5 9 0 -1.361292 -0.785942 -0.298310 6 9 0 1.361292 -0.785942 -0.298310 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5887051 1.9770752 1.9770752 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.9768107732 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 98 RedAO= T EigKep= 3.55D-03 NBF= 65 33 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 65 33 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/402292/Gau-18008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=17793070. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1201.00937962 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0045 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.028856492 0.000000000 -0.000000001 2 9 0.006908290 0.000000000 0.002393462 3 9 0.017694030 0.000000000 0.000000001 4 17 -0.009562408 0.000000000 0.000000000 5 9 0.006908290 0.002072799 -0.001196730 6 9 0.006908290 -0.002072798 -0.001196731 ------------------------------------------------------------------- Cartesian Forces: Max 0.028856492 RMS 0.008811529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017694030 RMS 0.004816941 Search for a local minimum. Step number 8 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05358 0.06563 0.09216 0.10209 0.12688 Eigenvalues --- 0.12688 0.15303 0.18533 0.23232 0.25000 Eigenvalues --- 0.25013 0.32920 RFO step: Lambda=-4.63841452D-03 EMin= 5.35789760D-02 Quartic linear search produced a step of -0.00575. Iteration 1 RMS(Cart)= 0.03278332 RMS(Int)= 0.00102552 Iteration 2 RMS(Cart)= 0.00066981 RMS(Int)= 0.00077579 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00077579 ClnCor: largest displacement from symmetrization is 3.21D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97091 0.00227 -0.00001 -0.00396 -0.00396 2.96695 R2 2.95900 0.01769 0.00076 0.11149 0.11224 3.07124 R3 3.95058 0.00956 -0.00044 0.05186 0.05141 4.00199 R4 2.97091 0.00227 -0.00001 -0.00396 -0.00396 2.96695 R5 2.97091 0.00227 -0.00001 -0.00396 -0.00396 2.96695 A1 1.58882 -0.00100 0.00014 -0.03461 -0.03472 1.55411 A2 1.55277 0.00100 -0.00014 0.03461 0.03472 1.58749 A3 2.09383 -0.00009 -0.00001 0.00246 0.00008 2.09391 A4 2.09383 0.00020 -0.00001 0.00212 0.00008 2.09391 A5 1.58882 -0.00150 0.00014 -0.03541 -0.03472 1.55411 A6 1.58882 -0.00301 0.00014 -0.03626 -0.03472 1.55411 A7 1.55277 0.00150 -0.00014 0.03541 0.03472 1.58749 A8 1.55277 0.00301 -0.00014 0.03626 0.03472 1.58749 A9 2.09383 0.00024 -0.00001 0.00205 0.00008 2.09391 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.60201 -0.00203 0.00024 -0.06032 -0.06011 1.54190 D2 -1.60201 0.00288 -0.00024 0.06082 0.06011 -1.54190 D3 -1.53958 -0.00203 0.00024 -0.06032 -0.06011 -1.59969 D4 1.53958 0.00288 -0.00024 0.06082 0.06011 1.59969 D5 3.07917 0.00634 -0.00048 0.12258 0.12022 -3.08380 D6 -1.60201 0.00346 -0.00024 0.06175 0.06011 -1.54190 D7 1.53958 0.00346 -0.00024 0.06175 0.06011 1.59969 Item Value Threshold Converged? Maximum Force 0.017694 0.000450 NO RMS Force 0.004817 0.000300 NO Maximum Displacement 0.113880 0.001800 NO RMS Displacement 0.032530 0.001200 NO Predicted change in Energy=-2.454776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.056700 0.000000 0.000000 2 9 0 0.082902 0.000000 1.569826 3 9 0 1.681931 0.000000 0.000000 4 17 0 -2.061065 0.000000 0.000000 5 9 0 0.082902 1.359510 -0.784913 6 9 0 0.082902 -1.359509 -0.784913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.570045 0.000000 3 F 1.625231 2.240814 0.000000 4 Cl 2.117764 2.657244 3.742996 0.000000 5 F 1.570045 2.719019 2.240814 2.657244 0.000000 6 F 1.570045 2.719019 2.240814 2.657244 2.719019 6 6 F 0.000000 Stoichiometry ClF4P Framework group C3V[C3(FPCl),3SGV(F)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.303933 2 9 0 0.000000 1.569826 -0.330135 3 9 0 0.000000 0.000000 -1.929164 4 17 0 0.000000 0.000000 1.813831 5 9 0 -1.359509 -0.784913 -0.330135 6 9 0 1.359509 -0.784913 -0.330135 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5981199 1.9068084 1.9068084 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.8946538796 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 98 RedAO= T EigKep= 3.56D-03 NBF= 65 33 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 65 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402292/Gau-18008.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 (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T 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. Keep R1 ints in memory in symmetry-blocked form, NReq=17793070. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1201.01006780 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0046 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.015347951 0.000000000 0.000000001 2 9 -0.002816002 0.000000000 0.001202012 3 9 -0.014499936 0.000000000 -0.000000001 4 17 0.007599991 0.000000000 0.000000000 5 9 -0.002816002 0.001040973 -0.000601006 6 9 -0.002816002 -0.001040973 -0.000601006 ------------------------------------------------------------------- Cartesian Forces: Max 0.015347951 RMS 0.005434927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014499936 RMS 0.003556261 Search for a local minimum. Step number 9 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 9 DE= -6.88D-04 DEPred=-2.45D-03 R= 2.80D-01 Trust test= 2.80D-01 RLast= 2.42D-01 DXMaxT set to 7.45D-01 ITU= 0 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06563 0.06722 0.09216 0.10375 0.12688 Eigenvalues --- 0.12688 0.18017 0.19209 0.23279 0.25000 Eigenvalues --- 0.25073 0.39474 RFO step: Lambda=-6.75597032D-05 EMin= 6.56317902D-02 Quartic linear search produced a step of -0.41797. Iteration 1 RMS(Cart)= 0.01444330 RMS(Int)= 0.00024097 Iteration 2 RMS(Cart)= 0.00008567 RMS(Int)= 0.00022154 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022154 ClnCor: largest displacement from symmetrization is 2.13D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96695 0.00115 0.00165 0.00884 0.01035 2.97731 R2 3.07124 -0.01450 -0.04691 -0.00345 -0.05036 3.02088 R3 4.00199 -0.00760 -0.02149 -0.00691 -0.02839 3.97360 R4 2.96695 0.00115 0.00165 0.00884 0.01035 2.97731 R5 2.96695 0.00115 0.00165 0.00884 0.01035 2.97731 A1 1.55411 0.00041 0.01451 -0.00174 0.01258 1.56669 A2 1.58749 -0.00041 -0.01451 0.00174 -0.01258 1.57490 A3 2.09391 -0.00004 -0.00003 -0.00054 0.00045 2.09437 A4 2.09391 0.00007 -0.00003 0.00003 0.00045 2.09437 A5 1.55411 0.00061 0.01451 -0.00228 0.01258 1.56669 A6 1.55411 0.00122 0.01451 -0.00283 0.01258 1.56669 A7 1.58749 -0.00061 -0.01451 0.00228 -0.01258 1.57490 A8 1.58749 -0.00122 -0.01451 0.00283 -0.01258 1.57490 A9 2.09391 0.00009 -0.00003 0.00012 0.00045 2.09437 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.54190 0.00082 0.02512 -0.00331 0.02178 1.56368 D2 -1.54190 -0.00117 -0.02512 0.00364 -0.02178 -1.56368 D3 -1.59969 0.00082 0.02512 -0.00331 0.02178 -1.57791 D4 1.59969 -0.00117 -0.02512 0.00364 -0.02178 1.57791 D5 -3.08380 -0.00258 -0.05025 0.00791 -0.04356 -3.12736 D6 -1.54190 -0.00141 -0.02512 0.00427 -0.02178 -1.56368 D7 1.59969 -0.00141 -0.02512 0.00427 -0.02178 1.57791 Item Value Threshold Converged? Maximum Force 0.014500 0.000450 NO RMS Force 0.003556 0.000300 NO Maximum Displacement 0.050171 0.001800 NO RMS Displacement 0.014560 0.001200 NO Predicted change in Energy=-5.992160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.068223 0.000000 0.000000 2 9 0 0.074696 0.000000 1.575511 3 9 0 1.666804 0.000000 0.000000 4 17 0 -2.034515 0.000000 0.000000 5 9 0 0.074696 1.364432 -0.787755 6 9 0 0.074696 -1.364432 -0.787755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.575524 0.000000 3 F 1.598581 2.239875 0.000000 4 Cl 2.102739 2.632681 3.701319 0.000000 5 F 1.575524 2.728865 2.239875 2.632681 0.000000 6 F 1.575524 2.728865 2.239875 2.632681 2.728865 6 6 F 0.000000 Stoichiometry ClF4P Framework group C3V[C3(FPCl),3SGV(F)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.311538 2 9 0 0.000000 1.575511 -0.318011 3 9 0 0.000000 0.000000 -1.910119 4 17 0 0.000000 0.000000 1.791201 5 9 0 -1.364432 -0.787755 -0.318011 6 9 0 1.364432 -0.787755 -0.318011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5722031 1.9362863 1.9362863 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.5579105706 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 98 RedAO= T EigKep= 3.59D-03 NBF= 65 33 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 65 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402292/Gau-18008.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 (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T 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. Keep R1 ints in memory in symmetry-blocked form, NReq=17793070. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1201.01071369 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0046 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001088959 0.000000000 0.000000000 2 9 0.000658007 0.000000000 -0.001498683 3 9 -0.001455696 0.000000000 0.000000000 4 17 0.000570635 0.000000000 0.000000000 5 9 0.000658007 -0.001297897 0.000749341 6 9 0.000658007 0.001297897 0.000749342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498683 RMS 0.000805108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001495967 RMS 0.000665913 Search for a local minimum. Step number 10 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 9 10 DE= -6.46D-04 DEPred=-5.99D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.67D-02 DXNew= 1.2524D+00 2.9022D-01 Trust test= 1.08D+00 RLast= 9.67D-02 DXMaxT set to 7.45D-01 ITU= 1 0 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06564 0.06595 0.09218 0.10366 0.12688 Eigenvalues --- 0.12688 0.18309 0.20460 0.23654 0.25000 Eigenvalues --- 0.25046 0.34362 RFO step: Lambda=-4.42789895D-05 EMin= 6.56388541D-02 Quartic linear search produced a step of -0.02252. Iteration 1 RMS(Cart)= 0.00278229 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 ClnCor: largest displacement from symmetrization is 1.16D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97731 -0.00150 -0.00023 -0.00593 -0.00617 2.97114 R2 3.02088 -0.00146 0.00113 -0.00461 -0.00347 3.01741 R3 3.97360 -0.00057 0.00064 -0.00448 -0.00384 3.96976 R4 2.97731 -0.00150 -0.00023 -0.00593 -0.00617 2.97114 R5 2.97731 -0.00150 -0.00023 -0.00593 -0.00617 2.97114 A1 1.56669 -0.00010 -0.00028 -0.00139 -0.00169 1.56500 A2 1.57490 0.00010 0.00028 0.00139 0.00169 1.57659 A3 2.09437 0.00000 -0.00001 -0.00001 -0.00003 2.09434 A4 2.09437 0.00000 -0.00001 -0.00003 -0.00003 2.09434 A5 1.56669 -0.00014 -0.00028 -0.00142 -0.00169 1.56500 A6 1.56669 -0.00029 -0.00028 -0.00145 -0.00169 1.56500 A7 1.57490 0.00014 0.00028 0.00142 0.00169 1.57659 A8 1.57490 0.00029 0.00028 0.00145 0.00169 1.57659 A9 2.09437 -0.00001 -0.00001 -0.00003 -0.00003 2.09434 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.56368 -0.00019 -0.00049 -0.00243 -0.00292 1.56076 D2 -1.56368 0.00028 0.00049 0.00245 0.00292 -1.56076 D3 -1.57791 -0.00019 -0.00049 -0.00243 -0.00292 -1.58084 D4 1.57791 0.00028 0.00049 0.00245 0.00292 1.58084 D5 -3.12736 0.00061 0.00098 0.00493 0.00585 -3.12151 D6 -1.56368 0.00033 0.00049 0.00248 0.00292 -1.56076 D7 1.57791 0.00033 0.00049 0.00248 0.00292 1.58084 Item Value Threshold Converged? Maximum Force 0.001496 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.006191 0.001800 NO RMS Displacement 0.002777 0.001200 NO Predicted change in Energy=-2.258995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.066855 0.000000 0.000000 2 9 0 0.075969 0.000000 1.572235 3 9 0 1.663597 0.000000 0.000000 4 17 0 -2.033851 0.000000 0.000000 5 9 0 0.075969 1.361595 -0.786117 6 9 0 0.075969 -1.361595 -0.786117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.572261 0.000000 3 F 1.596742 2.234387 0.000000 4 Cl 2.100706 2.631210 3.697449 0.000000 5 F 1.572261 2.723190 2.234387 2.631210 0.000000 6 F 1.572261 2.723190 2.234387 2.631210 2.723190 6 6 F 0.000000 Stoichiometry ClF4P Framework group C3V[C3(FPCl),3SGV(F)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.310224 2 9 0 0.000000 1.572235 -0.319338 3 9 0 0.000000 0.000000 -1.906967 4 17 0 0.000000 0.000000 1.790482 5 9 0 -1.361595 -0.786117 -0.319338 6 9 0 1.361595 -0.786117 -0.319338 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5871055 1.9406698 1.9406698 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.2674384259 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 98 RedAO= T EigKep= 3.56D-03 NBF= 65 33 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 65 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402292/Gau-18008.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 (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=17793070. 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. SCF Done: E(RB3LYP) = -1201.01072595 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0046 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000795969 0.000000000 0.000000000 2 9 0.000057567 0.000000000 0.001025339 3 9 0.000657987 0.000000000 0.000000000 4 17 -0.000034718 0.000000000 0.000000000 5 9 0.000057567 0.000887970 -0.000512669 6 9 0.000057567 -0.000887970 -0.000512670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025339 RMS 0.000484861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025655 RMS 0.000395426 Search for a local minimum. Step number 11 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 DE= -1.23D-05 DEPred=-2.26D-05 R= 5.43D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 1.2524D+00 4.6812D-02 Trust test= 5.43D-01 RLast= 1.56D-02 DXMaxT set to 7.45D-01 ITU= 1 1 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.06189 0.06564 0.09218 0.10307 0.12688 Eigenvalues --- 0.12688 0.18094 0.20169 0.24942 0.25000 Eigenvalues --- 0.31831 0.41920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-5.75581644D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68551 0.31449 Iteration 1 RMS(Cart)= 0.00101076 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 5.20D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97114 0.00103 0.00194 0.00078 0.00273 2.97387 R2 3.01741 0.00066 0.00109 0.00031 0.00140 3.01881 R3 3.96976 0.00003 0.00121 -0.00204 -0.00083 3.96893 R4 2.97114 0.00103 0.00194 0.00078 0.00273 2.97387 R5 2.97114 0.00103 0.00194 0.00078 0.00273 2.97387 A1 1.56500 -0.00001 0.00053 -0.00097 -0.00044 1.56456 A2 1.57659 0.00001 -0.00053 0.00097 0.00044 1.57703 A3 2.09434 0.00000 0.00001 0.00002 -0.00001 2.09433 A4 2.09434 0.00000 0.00001 -0.00004 -0.00001 2.09433 A5 1.56500 -0.00001 0.00053 -0.00097 -0.00044 1.56456 A6 1.56500 -0.00002 0.00053 -0.00097 -0.00044 1.56456 A7 1.57659 0.00001 -0.00053 0.00097 0.00044 1.57703 A8 1.57659 0.00002 -0.00053 0.00097 0.00044 1.57703 A9 2.09434 0.00000 0.00001 -0.00005 -0.00001 2.09433 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.56076 -0.00002 0.00092 -0.00167 -0.00075 1.56000 D2 -1.56076 0.00002 -0.00092 0.00168 0.00075 -1.56000 D3 -1.58084 -0.00002 0.00092 -0.00167 -0.00075 -1.58159 D4 1.58084 0.00002 -0.00092 0.00168 0.00075 1.58159 D5 -3.12151 0.00005 -0.00184 0.00336 0.00151 -3.12000 D6 -1.56076 0.00003 -0.00092 0.00168 0.00075 -1.56000 D7 1.58084 0.00003 -0.00092 0.00168 0.00075 1.58159 Item Value Threshold Converged? Maximum Force 0.001026 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.002719 0.001800 NO RMS Displacement 0.001014 0.001200 YES Predicted change in Energy=-4.726312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.066309 0.000000 0.000000 2 9 0 0.076117 0.000000 1.573674 3 9 0 1.663795 0.000000 0.000000 4 17 0 -2.033958 0.000000 0.000000 5 9 0 0.076117 1.362841 -0.786836 6 9 0 0.076117 -1.362841 -0.786837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.573704 0.000000 3 F 1.597486 2.235435 0.000000 4 Cl 2.100267 2.632274 3.697753 0.000000 5 F 1.573704 2.725682 2.235435 2.632274 0.000000 6 F 1.573704 2.725682 2.235435 2.632274 2.725682 6 6 F 0.000000 Stoichiometry ClF4P Framework group C3V[C3(FPCl),3SGV(F)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.309741 2 9 0 0.000000 1.573673 -0.319548 3 9 0 0.000000 0.000000 -1.907226 4 17 0 0.000000 0.000000 1.790527 5 9 0 -1.362841 -0.786837 -0.319548 6 9 0 1.362841 -0.786837 -0.319548 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5805491 1.9395396 1.9395396 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.0257949016 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 98 RedAO= T EigKep= 3.57D-03 NBF= 65 33 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 65 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402292/Gau-18008.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 (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=17793070. 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. SCF Done: E(RB3LYP) = -1201.01073071 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0046 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000146705 0.000000000 0.000000000 2 9 -0.000006063 0.000000000 -0.000014072 3 9 0.000079676 0.000000000 0.000000000 4 17 0.000085219 0.000000000 0.000000000 5 9 -0.000006063 -0.000012187 0.000007036 6 9 -0.000006063 0.000012187 0.000007036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146705 RMS 0.000044620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085219 RMS 0.000024928 Search for a local minimum. Step number 12 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 DE= -4.76D-06 DEPred=-4.73D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-03 DXNew= 1.2524D+00 1.6916D-02 Trust test= 1.01D+00 RLast= 5.64D-03 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.05905 0.06564 0.09218 0.10254 0.12688 Eigenvalues --- 0.12688 0.17636 0.19920 0.24970 0.25000 Eigenvalues --- 0.33930 0.41524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.84060848D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03594 -0.02168 -0.01426 Iteration 1 RMS(Cart)= 0.00007997 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.01D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97387 -0.00001 0.00001 -0.00003 -0.00002 2.97385 R2 3.01881 0.00008 0.00000 0.00025 0.00025 3.01906 R3 3.96893 -0.00009 -0.00008 -0.00042 -0.00050 3.96843 R4 2.97387 -0.00001 0.00001 -0.00003 -0.00002 2.97385 R5 2.97387 -0.00001 0.00001 -0.00003 -0.00002 2.97385 A1 1.56456 0.00000 -0.00004 -0.00001 -0.00005 1.56452 A2 1.57703 0.00000 0.00004 0.00001 0.00005 1.57708 A3 2.09433 0.00000 0.00000 -0.00001 0.00000 2.09433 A4 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A5 1.56456 0.00000 -0.00004 -0.00001 -0.00005 1.56452 A6 1.56456 0.00000 -0.00004 -0.00001 -0.00005 1.56452 A7 1.57703 0.00000 0.00004 0.00001 0.00005 1.57708 A8 1.57703 0.00000 0.00004 0.00001 0.00005 1.57708 A9 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.56000 0.00000 -0.00007 -0.00001 -0.00008 1.55992 D2 -1.56000 0.00000 0.00007 0.00001 0.00008 -1.55992 D3 -1.58159 0.00000 -0.00007 -0.00001 -0.00008 -1.58167 D4 1.58159 0.00000 0.00007 0.00001 0.00008 1.58167 D5 -3.12000 -0.00001 0.00014 0.00002 0.00016 -3.11984 D6 -1.56000 0.00000 0.00007 0.00001 0.00008 -1.55992 D7 1.58159 0.00000 0.00007 0.00001 0.00008 1.58167 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-3.036697D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5737 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5975 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1003 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5737 -DE/DX = 0.0 ! ! R5 R(1,6) 1.5737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.6429 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.3571 -DE/DX = 0.0 ! ! A3 A(2,1,5) 119.9961 -DE/DX = 0.0 ! ! A4 A(2,1,6) 119.9961 -DE/DX = 0.0 ! ! A5 A(3,1,5) 89.6429 -DE/DX = 0.0 ! ! A6 A(3,1,6) 89.6429 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.3571 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.3571 -DE/DX = 0.0 ! ! A9 A(5,1,6) 119.9961 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 89.3815 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -89.3815 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.6185 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.6185 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -178.7631 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -89.3815 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.6185 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.066309 0.000000 0.000000 2 9 0 0.076117 0.000000 1.573674 3 9 0 1.663795 0.000000 0.000000 4 17 0 -2.033958 0.000000 0.000000 5 9 0 0.076117 1.362841 -0.786836 6 9 0 0.076117 -1.362841 -0.786837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.573704 0.000000 3 F 1.597486 2.235435 0.000000 4 Cl 2.100267 2.632274 3.697753 0.000000 5 F 1.573704 2.725682 2.235435 2.632274 0.000000 6 F 1.573704 2.725682 2.235435 2.632274 2.725682 6 6 F 0.000000 Stoichiometry ClF4P Framework group C3V[C3(FPCl),3SGV(F)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.309741 2 9 0 0.000000 1.573673 -0.319548 3 9 0 0.000000 0.000000 -1.907226 4 17 0 0.000000 0.000000 1.790527 5 9 0 -1.362841 -0.786837 -0.319548 6 9 0 1.362841 -0.786837 -0.319548 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5805491 1.9395396 1.9395396 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.55555 -77.38945 -24.77680 -24.77680 -24.77679 Alpha occ. eigenvalues -- -24.73027 -9.47552 -7.23850 -7.22960 -7.22960 Alpha occ. eigenvalues -- -6.82177 -4.98727 -4.98727 -4.98383 -1.32055 Alpha occ. eigenvalues -- -1.27251 -1.27251 -1.21830 -0.85952 -0.70936 Alpha occ. eigenvalues -- -0.60987 -0.60987 -0.58052 -0.52411 -0.52411 Alpha occ. eigenvalues -- -0.51726 -0.51726 -0.48064 -0.47731 -0.43032 Alpha occ. eigenvalues -- -0.43032 -0.40545 -0.33861 -0.33861 Alpha virt. eigenvalues -- -0.05223 0.05461 0.05461 0.11630 0.23037 Alpha virt. eigenvalues -- 0.26540 0.28920 0.28920 0.42653 0.45491 Alpha virt. eigenvalues -- 0.45491 0.51626 0.51626 0.53808 0.75543 Alpha virt. eigenvalues -- 0.75543 0.77278 0.84906 0.84906 0.89058 Alpha virt. eigenvalues -- 0.89058 1.10241 1.10241 1.11052 1.11052 Alpha virt. eigenvalues -- 1.13795 1.15605 1.16393 1.20339 1.26169 Alpha virt. eigenvalues -- 1.26169 1.36126 1.36126 1.46368 1.58381 Alpha virt. eigenvalues -- 1.58381 1.66485 1.68417 1.72450 1.72450 Alpha virt. eigenvalues -- 1.75449 1.75650 1.75650 1.80912 1.81657 Alpha virt. eigenvalues -- 1.81657 1.92336 1.98932 2.01666 2.01666 Alpha virt. eigenvalues -- 2.02543 2.02543 2.16971 2.16971 2.57639 Alpha virt. eigenvalues -- 2.80487 2.86214 2.86214 3.45813 4.07690 Alpha virt. eigenvalues -- 4.07690 4.20723 4.43467 4.82857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.171383 0.295612 0.313640 0.271011 0.295612 0.295612 2 F 0.295612 9.057287 -0.036817 -0.045366 -0.003809 -0.003809 3 F 0.313640 -0.036817 9.114047 -0.001458 -0.036817 -0.036817 4 Cl 0.271011 -0.045366 -0.001458 17.118598 -0.045366 -0.045366 5 F 0.295612 -0.003809 -0.036817 -0.045366 9.057287 -0.003809 6 F 0.295612 -0.003809 -0.036817 -0.045366 -0.003809 9.057287 Mulliken charges: 1 1 P 1.357129 2 F -0.263099 3 F -0.315779 4 Cl -0.252054 5 F -0.263099 6 F -0.263099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.357129 2 F -0.263099 3 F -0.315779 4 Cl -0.252054 5 F -0.263099 6 F -0.263099 Electronic spatial extent (au): = 666.2754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3940 Tot= 0.3940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0742 YY= -44.0742 ZZ= -47.6697 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1985 YY= 1.1985 ZZ= -2.3970 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.0100 ZZZ= -11.7157 XYY= 0.0000 XXY= 2.0100 XXZ= -6.1584 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.1584 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -141.1831 YYYY= -141.1831 ZZZZ= -398.0117 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.6617 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.0610 XXZZ= -91.2532 YYZZ= -91.2532 XXYZ= -0.6617 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.640257949016D+02 E-N=-3.782966910702D+03 KE= 1.195519337497D+03 Symmetry A' KE= 1.006881482254D+03 Symmetry A" KE= 1.886378552434D+02 B after Tr= -0.024161 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: P F,1,B1 F,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 F,1,B4,2,A3,3,D2,0 F,1,B5,2,A4,3,D3,0 Variables: B1=1.57370395 B2=1.59748564 B3=2.10026729 B4=1.57370395 B5=1.57370395 A1=89.64291646 A2=90.35708354 A3=119.99614554 A4=119.99614554 D1=180. D2=-89.38154118 D3=89.38154118 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\Cl1F4P1\ZDANOVSKAIA\29-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\PClF4 (axial)\\0, 1\P,0.0663094231,0.,0.0000001493\F,0.0761170692,-0.0000001479,1.573673 5398\F,1.6637950594,0.,0.0000002098\Cl,-2.0339578706,0.,0.0000000697\F ,0.0761171586,1.3628412071,-0.7868364174\F,0.0761171586,-1.3628410592, -0.7868366735\\Version=EM64L-G09RevD.01\State=1-A1\HF=-1201.0107307\RM SD=8.666e-09\RMSF=4.462e-05\Dipole=0.154994,0.,0.\Quadrupole=-1.782090 4,0.8910452,0.8910452,0.,-0.0000001,0.\PG=C03V [C3(F1P1Cl1),3SGV(F1)]\ \@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 4 minutes 24.6 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:33:25 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/402292/Gau-18008.chk" ------------- PClF4 (axial) ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.0663094231,0.,0.0000001448 F,0,0.0761170692,-0.0000001479,1.5736735353 F,0,1.6637950594,0.,0.0000002053 Cl,0,-2.0339578706,0.,0.0000000652 F,0,0.0761171586,1.3628412071,-0.7868364219 F,0,0.0761171586,-1.3628410592,-0.786836678 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5737 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5975 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1003 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5737 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.5737 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 89.6429 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.3571 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 119.9961 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 119.9961 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 89.6429 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 89.6429 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 90.3571 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.3571 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 119.9961 calculate D2E/DX2 analytically ! ! A10 L(3,1,4,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 89.3815 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -89.3815 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -90.6185 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 90.6185 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -178.7631 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -89.3815 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 90.6185 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 15 0 0.066309 0.000000 0.000000 2 9 0 0.076117 0.000000 1.573674 3 9 0 1.663795 0.000000 0.000000 4 17 0 -2.033958 0.000000 0.000000 5 9 0 0.076117 1.362841 -0.786836 6 9 0 0.076117 -1.362841 -0.786837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.573704 0.000000 3 F 1.597486 2.235435 0.000000 4 Cl 2.100267 2.632274 3.697753 0.000000 5 F 1.573704 2.725682 2.235435 2.632274 0.000000 6 F 1.573704 2.725682 2.235435 2.632274 2.725682 6 6 F 0.000000 Stoichiometry ClF4P Framework group C3V[C3(FPCl),3SGV(F)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.309741 2 9 0 0.000000 1.573673 -0.319548 3 9 0 0.000000 0.000000 -1.907226 4 17 0 0.000000 0.000000 1.790527 5 9 0 -1.362841 -0.786837 -0.319548 6 9 0 1.362841 -0.786837 -0.319548 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5805491 1.9395396 1.9395396 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 98 basis functions, 216 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.0257949016 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 98 RedAO= T EigKep= 3.57D-03 NBF= 65 33 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 65 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/402292/Gau-18008.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 (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=17793070. 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. SCF Done: E(RB3LYP) = -1201.01073071 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 98 NOA= 34 NOB= 34 NVA= 64 NVB= 64 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=17746113. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.45D-14 6.67D-09 XBig12= 2.65D+01 3.64D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.45D-14 6.67D-09 XBig12= 3.68D+00 6.83D-01. 15 vectors produced by pass 2 Test12= 1.45D-14 6.67D-09 XBig12= 1.16D-01 1.12D-01. 15 vectors produced by pass 3 Test12= 1.45D-14 6.67D-09 XBig12= 3.33D-03 1.53D-02. 15 vectors produced by pass 4 Test12= 1.45D-14 6.67D-09 XBig12= 2.31D-05 1.36D-03. 15 vectors produced by pass 5 Test12= 1.45D-14 6.67D-09 XBig12= 9.94D-08 5.84D-05. 7 vectors produced by pass 6 Test12= 1.45D-14 6.67D-09 XBig12= 1.53D-10 2.27D-06. 5 vectors produced by pass 7 Test12= 1.45D-14 6.67D-09 XBig12= 1.22D-13 9.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.90D-16 Solved reduced A of dimension 102 with 15 vectors. Isotropic polarizability for W= 0.000000 29.00 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 (A1) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.55555 -77.38945 -24.77680 -24.77680 -24.77679 Alpha occ. eigenvalues -- -24.73027 -9.47552 -7.23850 -7.22960 -7.22960 Alpha occ. eigenvalues -- -6.82177 -4.98727 -4.98727 -4.98383 -1.32055 Alpha occ. eigenvalues -- -1.27251 -1.27251 -1.21830 -0.85953 -0.70936 Alpha occ. eigenvalues -- -0.60987 -0.60987 -0.58052 -0.52411 -0.52411 Alpha occ. eigenvalues -- -0.51726 -0.51726 -0.48064 -0.47731 -0.43032 Alpha occ. eigenvalues -- -0.43032 -0.40545 -0.33861 -0.33861 Alpha virt. eigenvalues -- -0.05223 0.05461 0.05461 0.11630 0.23037 Alpha virt. eigenvalues -- 0.26540 0.28920 0.28920 0.42653 0.45491 Alpha virt. eigenvalues -- 0.45491 0.51626 0.51626 0.53808 0.75543 Alpha virt. eigenvalues -- 0.75543 0.77278 0.84906 0.84906 0.89058 Alpha virt. eigenvalues -- 0.89058 1.10241 1.10241 1.11052 1.11052 Alpha virt. eigenvalues -- 1.13795 1.15605 1.16393 1.20339 1.26169 Alpha virt. eigenvalues -- 1.26169 1.36126 1.36126 1.46368 1.58381 Alpha virt. eigenvalues -- 1.58381 1.66485 1.68417 1.72450 1.72450 Alpha virt. eigenvalues -- 1.75449 1.75650 1.75650 1.80912 1.81657 Alpha virt. eigenvalues -- 1.81657 1.92336 1.98932 2.01666 2.01666 Alpha virt. eigenvalues -- 2.02543 2.02543 2.16971 2.16971 2.57639 Alpha virt. eigenvalues -- 2.80487 2.86214 2.86214 3.45813 4.07690 Alpha virt. eigenvalues -- 4.07690 4.20723 4.43467 4.82857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.171383 0.295612 0.313640 0.271010 0.295612 0.295612 2 F 0.295612 9.057287 -0.036817 -0.045366 -0.003809 -0.003809 3 F 0.313640 -0.036817 9.114047 -0.001458 -0.036817 -0.036817 4 Cl 0.271010 -0.045366 -0.001458 17.118598 -0.045366 -0.045366 5 F 0.295612 -0.003809 -0.036817 -0.045366 9.057287 -0.003809 6 F 0.295612 -0.003809 -0.036817 -0.045366 -0.003809 9.057287 Mulliken charges: 1 1 P 1.357129 2 F -0.263098 3 F -0.315779 4 Cl -0.252054 5 F -0.263098 6 F -0.263098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.357129 2 F -0.263098 3 F -0.315779 4 Cl -0.252054 5 F -0.263098 6 F -0.263098 APT charges: 1 1 P 2.757003 2 F -0.583247 3 F -0.562067 4 Cl -0.445201 5 F -0.583246 6 F -0.583246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.757003 2 F -0.583247 3 F -0.562067 4 Cl -0.445201 5 F -0.583246 6 F -0.583246 Electronic spatial extent (au): = 666.2754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3940 Tot= 0.3940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0742 YY= -44.0742 ZZ= -47.6697 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1985 YY= 1.1985 ZZ= -2.3970 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.0100 ZZZ= -11.7157 XYY= 0.0000 XXY= 2.0100 XXZ= -6.1584 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.1584 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -141.1830 YYYY= -141.1830 ZZZZ= -398.0117 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.6617 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.0610 XXZZ= -91.2532 YYZZ= -91.2532 XXYZ= -0.6617 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.640257949016D+02 E-N=-3.782966914591D+03 KE= 1.195519339097D+03 Symmetry A' KE= 1.006881483428D+03 Symmetry A" KE= 1.886378556687D+02 Exact polarizability: 24.407 0.000 24.408 0.000 -0.001 38.181 Approx polarizability: 34.946 0.000 34.946 0.000 0.000 53.335 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.0262 -0.0209 -0.0067 10.4442 10.5088 15.6835 Low frequencies --- 146.3268 146.3287 361.6278 Diagonal vibrational polarizability: 9.2320453 9.2328265 29.7165242 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 E E E Frequencies -- 146.3225 146.3244 361.6278 Red. masses -- 20.3275 20.3275 21.8822 Frc consts -- 0.2564 0.2564 1.6860 IR Inten -- 0.0026 0.0025 7.5187 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.00 0.00 0.00 -0.02 0.00 -0.31 0.00 0.00 2 9 0.67 0.00 0.00 0.00 0.03 0.17 0.30 0.00 0.00 3 9 -0.46 0.00 0.00 0.00 0.46 0.00 -0.02 0.00 0.00 4 17 -0.29 0.00 0.00 0.00 0.29 0.00 0.33 0.00 0.00 5 9 0.15 -0.30 0.14 0.30 -0.49 -0.08 -0.20 -0.29 -0.48 6 9 0.15 0.30 -0.14 -0.30 -0.49 -0.08 -0.20 0.29 0.48 4 5 6 E A1 E Frequencies -- 361.6300 400.7830 489.4561 Red. masses -- 21.8823 29.3800 19.8172 Frc consts -- 1.6861 2.7805 2.7972 IR Inten -- 7.5195 12.2557 16.8875 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.31 0.00 0.00 0.00 -0.20 -0.26 0.00 0.00 2 9 0.00 -0.36 0.56 0.00 -0.08 -0.27 0.18 0.00 0.00 3 9 0.00 -0.02 0.00 0.00 0.00 -0.32 0.65 0.00 0.00 4 17 0.00 0.33 0.00 0.00 0.00 0.79 0.00 0.00 0.00 5 9 -0.29 0.14 -0.28 0.07 0.04 -0.27 -0.20 -0.22 0.39 6 9 0.29 0.14 -0.28 -0.07 0.04 -0.27 -0.20 0.22 -0.39 7 8 9 E A1 A1 Frequencies -- 489.4606 535.2682 729.4458 Red. masses -- 19.8172 21.0815 19.3892 Frc consts -- 2.7972 3.5587 6.0785 IR Inten -- 16.8913 157.4618 4.5054 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.26 0.00 0.00 0.00 0.42 0.00 0.00 0.16 2 9 0.00 0.32 0.45 0.00 0.10 -0.41 0.00 -0.57 -0.04 3 9 0.00 -0.65 0.00 0.00 0.00 0.55 0.00 0.00 0.01 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 5 9 0.22 -0.05 -0.22 -0.08 -0.05 -0.41 0.49 0.28 -0.04 6 9 -0.22 -0.05 -0.22 0.08 -0.05 -0.41 -0.49 0.28 -0.04 10 11 12 A1 E E Frequencies -- 882.7698 1003.0860 1003.0953 Red. masses -- 23.0039 23.9007 23.9008 Frc consts -- 10.5620 14.1690 14.1692 IR Inten -- 366.1812 216.2891 216.2844 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.58 0.00 0.64 0.00 0.64 0.00 0.00 2 9 0.00 0.09 -0.02 0.00 -0.63 0.01 -0.05 0.00 0.00 3 9 0.00 0.00 -0.80 0.00 -0.02 0.00 -0.02 0.00 0.00 4 17 0.00 0.00 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.00 5 9 -0.07 -0.04 -0.02 -0.25 -0.19 0.00 -0.48 -0.25 -0.01 6 9 0.07 -0.04 -0.02 0.25 -0.19 0.00 -0.48 0.25 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 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 17 and mass 34.96885 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Molecular mass: 141.93623 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 504.040341 930.499778 930.499778 X 0.000000 0.030844 0.999524 Y 0.000000 0.999524 -0.030844 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17184 0.09308 0.09308 Rotational constants (GHZ): 3.58055 1.93954 1.93954 Zero-point vibrational energy 39173.3 (Joules/Mol) 9.36265 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 210.53 210.53 520.30 520.30 576.64 (Kelvin) 704.22 704.22 770.13 1049.51 1270.11 1443.22 1443.23 Zero-point correction= 0.014920 (Hartree/Particle) Thermal correction to Energy= 0.020953 Thermal correction to Enthalpy= 0.021898 Thermal correction to Gibbs Free Energy= -0.014845 Sum of electronic and zero-point Energies= -1200.995810 Sum of electronic and thermal Energies= -1200.989777 Sum of electronic and thermal Enthalpies= -1200.988833 Sum of electronic and thermal Free Energies= -1201.025575 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.148 20.110 77.330 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.762 Rotational 0.889 2.981 25.387 Vibrational 11.371 14.149 11.182 Vibration 1 0.617 1.907 2.720 Vibration 2 0.617 1.907 2.719 Vibration 3 0.736 1.551 1.115 Vibration 4 0.736 1.551 1.115 Vibration 5 0.767 1.468 0.960 Vibration 6 0.845 1.273 0.685 Vibration 7 0.845 1.273 0.685 Vibration 8 0.890 1.172 0.576 Q Log10(Q) Ln(Q) Total Bot 0.673072D+07 6.828062 15.722193 Total V=0 0.490822D+14 13.690924 31.524518 Vib (Bot) 0.128467D-05 -5.891207 -13.565007 Vib (Bot) 1 0.138722D+01 0.142146 0.327303 Vib (Bot) 2 0.138720D+01 0.142140 0.327289 Vib (Bot) 3 0.506299D+00 -0.295593 -0.680628 Vib (Bot) 4 0.506295D+00 -0.295596 -0.680636 Vib (Bot) 5 0.444465D+00 -0.352162 -0.810883 Vib (Bot) 6 0.338916D+00 -0.469908 -1.082002 Vib (Bot) 7 0.338912D+00 -0.469913 -1.082015 Vib (Bot) 8 0.297315D+00 -0.526784 -1.212965 Vib (V=0) 0.936817D+01 0.971655 2.237318 Vib (V=0) 1 0.197458D+01 0.295474 0.680355 Vib (V=0) 2 0.197456D+01 0.295471 0.680346 Vib (V=0) 3 0.121157D+01 0.083350 0.191921 Vib (V=0) 4 0.121157D+01 0.083349 0.191919 Vib (V=0) 5 0.116899D+01 0.067811 0.156141 Vib (V=0) 6 0.110404D+01 0.042985 0.098976 Vib (V=0) 7 0.110404D+01 0.042984 0.098974 Vib (V=0) 8 0.108172D+01 0.034114 0.078551 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.664653D+08 7.822595 18.012191 Rotational 0.788268D+05 4.896674 11.275009 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000146537 0.000000000 0.000000000 2 9 -0.000006092 0.000000000 -0.000014121 3 9 0.000079663 0.000000000 0.000000000 4 17 0.000085150 0.000000000 0.000000000 5 9 -0.000006092 -0.000012229 0.000007061 6 9 -0.000006092 0.000012229 0.000007061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146537 RMS 0.000044584 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085150 RMS 0.000024920 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. ITU= 0 Eigenvalues --- 0.04309 0.04916 0.05976 0.13707 0.16076 Eigenvalues --- 0.17492 0.18058 0.28796 0.33698 0.38892 Eigenvalues --- 0.39818 0.41588 Angle between quadratic step and forces= 35.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009175 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.37D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97387 -0.00001 0.00000 -0.00002 -0.00002 2.97385 R2 3.01881 0.00008 0.00000 0.00027 0.00027 3.01908 R3 3.96893 -0.00009 0.00000 -0.00057 -0.00057 3.96836 R4 2.97387 -0.00001 0.00000 -0.00002 -0.00002 2.97385 R5 2.97387 -0.00001 0.00000 -0.00002 -0.00002 2.97385 A1 1.56456 0.00000 0.00000 -0.00005 -0.00005 1.56451 A2 1.57703 0.00000 0.00000 0.00005 0.00005 1.57708 A3 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A4 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A5 1.56456 0.00000 0.00000 -0.00005 -0.00005 1.56451 A6 1.56456 0.00000 0.00000 -0.00005 -0.00005 1.56451 A7 1.57703 0.00000 0.00000 0.00005 0.00005 1.57708 A8 1.57703 0.00000 0.00000 0.00005 0.00005 1.57708 A9 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.56000 0.00000 0.00000 -0.00009 -0.00009 1.55992 D2 -1.56000 0.00000 0.00000 0.00009 0.00009 -1.55992 D3 -1.58159 0.00000 0.00000 -0.00009 -0.00009 -1.58168 D4 1.58159 0.00000 0.00000 0.00009 0.00009 1.58168 D5 -3.12000 -0.00001 0.00000 0.00017 0.00017 -3.11983 D6 -1.56000 0.00000 0.00000 0.00009 0.00009 -1.55992 D7 1.58159 0.00000 0.00000 0.00009 0.00009 1.58168 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-3.424184D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5737 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5975 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1003 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.5737 -DE/DX = 0.0 ! ! R5 R(1,6) 1.5737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 89.6429 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.3571 -DE/DX = 0.0 ! ! A3 A(2,1,5) 119.9961 -DE/DX = 0.0 ! ! A4 A(2,1,6) 119.9961 -DE/DX = 0.0 ! ! A5 A(3,1,5) 89.6429 -DE/DX = 0.0 ! ! A6 A(3,1,6) 89.6429 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.3571 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.3571 -DE/DX = 0.0 ! ! A9 A(5,1,6) 119.9961 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 89.3815 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -89.3815 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.6185 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.6185 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -178.7631 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -89.3815 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.6185 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\Cl1F4P1\ZDANOVSKAIA\29-Aug-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\PClF4 (axial)\\0,1\P,0.0663094231,0.,0.0000001448\F,0.076117069 2,-0.0000001479,1.5736735353\F,1.6637950594,0.,0.0000002053\Cl,-2.0339 578706,0.,0.0000000652\F,0.0761171586,1.3628412071,-0.7868364219\F,0.0 761171586,-1.3628410592,-0.786836678\\Version=EM64L-G09RevD.01\State=1 -A1\HF=-1201.0107307\RMSD=5.374e-09\RMSF=4.458e-05\ZeroPoint=0.0149203 \Thermal=0.0209533\Dipole=0.1549951,0.,0.\DipoleDeriv=3.6103325,0.,0.0 00151,0.,2.3303116,0.,-0.0000211,0.,2.330366,-0.626355,0.,-0.0763346,0 .,-0.2919561,0.,-0.2349557,0.,-0.8314301,-0.9091753,0.,-0.0000819,0.,- 0.3884917,0.,0.0000258,0.,-0.3885343,-0.8222325,0.,0.0000011,0.,-0.256 6919,0.,-0.0000207,0.,-0.2566783,-0.62632,-0.06609,0.0381497,-0.203461 1,-0.6965738,0.2336159,0.1174818,0.2336187,-0.4268431,-0.62632,0.06609 ,0.0381498,0.2034611,-0.6965737,-0.2336159,0.1174818,-0.2336187,-0.426 8432\Polar=38.1806327,0.,24.4068885,0.001429,0.,24.407872\PG=C03V [C3( F1P1Cl1),3SGV(F1)]\NImag=0\\0.52592911,0.,0.67610891,0.00001697,0.,0.6 7608881,-0.05669151,0.,-0.01373091,0.09583680,0.,-0.05442870,0.0000000 3,0.,0.02048223,0.00296956,0.00000003,-0.33741355,-0.00703873,-0.00000 003,0.37893809,-0.27064263,0.,-0.00000909,-0.02862030,0.,0.02285341,0. 36069982,0.,-0.05737485,0.,0.,0.01491723,0.,0.,0.07381487,-0.00000079, 0.,-0.05737606,0.04796781,0.,-0.02712052,0.00000082,0.,0.07381758,-0.0 8520752,0.,0.00000115,-0.02623077,0.,-0.01836144,-0.00419222,0.,-0.000 00039,0.16808395,0.,-0.03094277,0.,0.,0.01005495,0.,0.,0.00186306,0.,0 .,0.03440844,-0.00000721,0.,-0.03094278,-0.02940565,0.,-0.01361185,-0. 00000023,0.,0.00186303,0.00000657,0.,0.03441201,-0.05669262,-0.0118889 9,0.00686320,0.00785289,0.00115164,-0.00021209,-0.02862132,0.04154083, -0.02398382,-0.02622875,-0.02546567,0.01470304,0.09583680,0.00257428,- 0.26667434,0.12253851,0.00039214,0.00448647,-0.00067738,0.01978965,-0. 01661062,0.01820249,-0.01589895,-0.00769349,0.01024742,-0.00609570,0.2 8932415,-0.00148702,0.12253982,-0.12517654,0.00110340,0.00913305,-0.00 039541,-0.01142458,0.01820222,0.00440789,0.00917888,0.01024704,0.00413 902,0.00351936,-0.15521593,0.11009616,-0.05669262,0.01188899,0.0068632 0,0.00785289,-0.00115164,-0.00021209,-0.02862132,-0.04154082,-0.023983 82,-0.02622875,0.02546566,0.01470304,0.00785289,-0.00075950,-0.0008913 0,0.09583680,-0.00257428,-0.26667429,-0.12253854,-0.00039214,0.0044864 7,0.00067738,-0.01978965,-0.01661061,-0.01820249,0.01589895,-0.0076934 9,-0.01024742,0.00075950,-0.00283636,-0.00490521,0.00609570,0.28932410 ,-0.00148702,-0.12253985,-0.12517659,0.00110340,-0.00913305,-0.0003954 1,-0.01142459,-0.01820222,0.00440788,0.00917889,-0.01024705,0.00413902 ,-0.00089130,0.00490521,0.00692742,0.00351936,0.15521596,0.11009622\\0 .00014654,0.,0.,0.00000609,0.,0.00001412,-0.00007966,0.,0.,-0.00008515 ,0.,0.,0.00000609,0.00001223,-0.00000706,0.00000609,-0.00001223,-0.000 00706\\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 1 minutes 3.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:33:30 2019.