Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402252/Gau-23590.inp" -scrdir="/scratch/webmo-13362/402252/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23591. 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 26-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; -------------- PCl3F2 (eq,eq) -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 Cl 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 17 0 0.000000 0.000000 2.070579 3 17 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 Cl 2.070579 0.000000 3 Cl 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 Cl3F2P Framework group C2V[C2(PCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.197198 2 17 0 0.000000 0.000000 1.873381 3 17 0 0.000000 2.177841 -0.197198 4 17 0 0.000000 -2.177841 -0.197198 5 9 0 -1.793174 0.000000 -1.232487 6 9 0 1.793174 0.000000 -1.232487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6486747 1.1134354 0.9792786 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 559.8638680834 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= 106 RedAO= T EigKep= 1.01D-02 NBF= 45 11 24 26 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 24 26 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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=20276576. 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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1921.54299817 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.62156-101.59892-101.59892 -77.36966 -24.70540 Alpha occ. eigenvalues -- -24.70540 -9.54024 -9.51608 -9.51606 -7.30414 Alpha occ. eigenvalues -- -7.29496 -7.29288 -7.28063 -7.28061 -7.26980 Alpha occ. eigenvalues -- -7.26979 -7.26948 -7.26948 -6.80983 -4.97365 Alpha occ. eigenvalues -- -4.97360 -4.97160 -1.13393 -1.12994 -0.94149 Alpha occ. eigenvalues -- -0.87273 -0.86437 -0.67604 -0.50847 -0.50606 Alpha occ. eigenvalues -- -0.48416 -0.42075 -0.40697 -0.40553 -0.39912 Alpha occ. eigenvalues -- -0.39626 -0.38781 -0.38167 -0.36352 -0.36180 Alpha occ. eigenvalues -- -0.35692 -0.34438 Alpha virt. eigenvalues -- -0.22216 -0.12717 -0.08702 -0.04177 0.21784 Alpha virt. eigenvalues -- 0.24950 0.27116 0.27326 0.32880 0.34922 Alpha virt. eigenvalues -- 0.36435 0.37129 0.42037 0.42782 0.43640 Alpha virt. eigenvalues -- 0.44574 0.46151 0.49227 0.50272 0.51260 Alpha virt. eigenvalues -- 0.52294 0.52637 0.58868 0.62946 0.67947 Alpha virt. eigenvalues -- 0.79713 0.81476 0.81690 0.81936 0.82161 Alpha virt. eigenvalues -- 0.82669 0.83407 0.86134 0.86191 0.87609 Alpha virt. eigenvalues -- 0.87853 0.89855 1.05635 1.08014 1.11839 Alpha virt. eigenvalues -- 1.15866 1.19771 1.23357 1.23664 1.35832 Alpha virt. eigenvalues -- 1.37177 1.62272 1.62727 1.84777 1.85391 Alpha virt. eigenvalues -- 1.85944 1.86172 1.86801 1.88405 1.89976 Alpha virt. eigenvalues -- 1.90924 1.96353 2.06014 3.26177 3.77429 Alpha virt. eigenvalues -- 3.82432 4.15296 4.22741 4.24702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.326485 0.110099 0.133815 0.133815 0.194987 0.194987 2 Cl 0.110099 17.101603 -0.068942 -0.068942 -0.006879 -0.006879 3 Cl 0.133815 -0.068942 17.089325 0.001527 -0.023603 -0.023603 4 Cl 0.133815 -0.068942 0.001527 17.089325 -0.023603 -0.023603 5 F 0.194987 -0.006879 -0.023603 -0.023603 9.173751 -0.000298 6 F 0.194987 -0.006879 -0.023603 -0.023603 -0.000298 9.173751 Mulliken charges: 1 1 P 0.905813 2 Cl -0.060061 3 Cl -0.108519 4 Cl -0.108519 5 F -0.314356 6 F -0.314356 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.905813 2 Cl -0.060061 3 Cl -0.108519 4 Cl -0.108519 5 F -0.314356 6 F -0.314356 Electronic spatial extent (au): = 1237.5940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.3122 Tot= 2.3122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.5689 YY= -58.7540 ZZ= -60.6535 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9101 YY= 2.9048 ZZ= 1.0053 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8497 XYY= 0.0000 XXY= 0.0000 XXZ= 3.6556 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.9034 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.2923 YYYY= -708.0541 ZZZZ= -393.9215 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -172.0833 XXZZ= -117.9240 YYZZ= -201.7711 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.598638680834D+02 E-N=-5.685504847159D+03 KE= 1.914091254552D+03 Symmetry A1 KE= 1.150831091001D+03 Symmetry A2 KE= 5.218322350400D+01 Symmetry B1 KE= 2.147583026901D+02 Symmetry B2 KE= 4.963186373571D+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 0.000000000 0.000000000 -0.055662603 2 17 0.000000000 0.000000000 -0.008575323 3 17 -0.026657914 0.000000000 -0.013895499 4 17 0.026657914 0.000000000 -0.013895499 5 9 0.000000000 -0.080986262 0.046014463 6 9 0.000000000 0.080986262 0.046014463 ------------------------------------------------------------------- Cartesian Forces: Max 0.080986262 RMS 0.035222729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093143392 RMS 0.029485997 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 0.10177 0.12688 Eigenvalues --- 0.12688 0.18625 0.20201 0.20201 0.25000 Eigenvalues --- 0.25000 0.27617 RFO step: Lambda=-9.16445240D-02 EMin= 4.24897018D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.07000843 RMS(Int)= 0.00057720 Iteration 2 RMS(Cart)= 0.00059476 RMS(Int)= 0.00001397 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001397 ClnCor: largest displacement from symmetrization is 4.22D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91283 -0.00858 0.00000 -0.01095 -0.01095 3.90188 R2 4.11552 -0.02666 0.00000 -0.04262 -0.04262 4.07290 R3 4.11552 -0.02666 0.00000 -0.04262 -0.04262 4.07290 R4 3.91283 -0.09314 0.00000 -0.20011 -0.19828 3.71455 R5 3.91283 -0.09314 0.00000 -0.20011 -0.19828 3.71455 A1 1.57080 0.01002 0.00000 0.02952 0.02952 1.60032 A2 1.57080 0.01002 0.00000 0.02952 0.02952 1.60032 A3 2.09439 0.00084 0.00000 0.00115 0.00087 2.09526 A4 2.09439 0.00084 0.00000 0.00115 0.00087 2.09526 A5 1.57080 -0.00413 0.00000 -0.01341 -0.01478 1.55602 A6 1.57080 -0.00590 0.00000 -0.01611 -0.01478 1.55602 A7 1.57080 -0.00413 0.00000 -0.01341 -0.01478 1.55602 A8 1.57080 -0.00590 0.00000 -0.01611 -0.01478 1.55602 A9 2.09440 -0.00168 0.00000 -0.00231 -0.00174 2.09266 A10 3.14159 0.02005 0.00000 0.05903 0.05904 3.20063 A11 3.14159 0.00204 0.00000 0.00312 0.00000 3.14159 D1 1.57080 0.00919 0.00000 0.02634 0.02555 1.59635 D2 -1.57080 -0.00817 0.00000 -0.02478 -0.02555 -1.59635 D3 -1.57080 -0.00919 0.00000 -0.02634 -0.02555 -1.59635 D4 1.57080 0.00817 0.00000 0.02478 0.02555 1.59635 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00817 0.00000 0.02478 0.02555 -1.54524 D7 1.57080 -0.00817 0.00000 -0.02478 -0.02555 1.54524 Item Value Threshold Converged? Maximum Force 0.093143 0.000450 NO RMS Force 0.029486 0.000300 NO Maximum Displacement 0.173327 0.001800 NO RMS Displacement 0.069483 0.001200 NO Predicted change in Energy=-3.697548D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.005174 2 17 0 0.000000 0.000000 2.069961 3 17 0 2.154346 0.000000 -0.058438 4 17 0 -2.154346 0.000000 -0.058438 5 9 0 0.000000 1.701453 -0.979129 6 9 0 0.000000 -1.701453 -0.979129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.064787 0.000000 3 Cl 2.155285 3.028414 0.000000 4 Cl 2.155285 3.028414 4.308692 0.000000 5 F 1.965654 3.491690 2.895483 2.895483 0.000000 6 F 1.965654 3.491690 2.895483 2.895483 3.402907 6 6 F 0.000000 Stoichiometry Cl3F2P Framework group C2V[C2(PCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.181203 2 17 0 0.000000 0.000000 1.883584 3 17 0 0.000000 2.154346 -0.244816 4 17 0 0.000000 -2.154346 -0.244816 5 9 0 -1.701453 0.000000 -1.165507 6 9 0 1.701453 0.000000 -1.165507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7374121 1.1628764 0.9998060 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 570.5705829112 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= 106 RedAO= T EigKep= 8.86D-03 NBF= 45 11 24 26 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 24 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402252/Gau-23591.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=20276576. 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) = -1921.58510699 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0039 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 0.000000000 0.000000000 -0.066824275 2 17 0.000000000 0.000000000 -0.008046711 3 17 -0.023074223 0.000000000 -0.009007476 4 17 0.023074223 0.000000000 -0.009007476 5 9 0.000000000 -0.080225394 0.046442970 6 9 0.000000000 0.080225394 0.046442970 ------------------------------------------------------------------- Cartesian Forces: Max 0.080225394 RMS 0.035702061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092698773 RMS 0.028617242 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= -4.21D-02 DEPred=-3.70D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1195D-01 Trust test= 1.14D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.595 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09205074 RMS(Int)= 0.05800864 Iteration 2 RMS(Cart)= 0.05522711 RMS(Int)= 0.00004258 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00004242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004242 ClnCor: largest displacement from symmetrization is 1.14D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90188 -0.00805 -0.02189 0.00000 -0.02189 3.87999 R2 4.07290 -0.02280 -0.08525 0.00000 -0.08525 3.98765 R3 4.07290 -0.02280 -0.08525 0.00000 -0.08525 3.98765 R4 3.71455 -0.09270 -0.39656 0.00000 -0.39656 3.31799 R5 3.71455 -0.09270 -0.39656 0.00000 -0.39656 3.31799 A1 1.60032 0.00691 0.05904 0.00000 0.05904 1.65935 A2 1.60032 0.00691 0.05904 0.00000 0.05904 1.65935 A3 2.09526 -0.00005 0.00174 0.00000 0.00173 2.09699 A4 2.09526 0.00004 0.00174 0.00000 0.00173 2.09699 A5 1.55602 -0.00285 -0.02956 0.00000 -0.02965 1.52636 A6 1.55602 -0.00407 -0.02956 0.00000 -0.02965 1.52636 A7 1.55602 -0.00285 -0.02956 0.00000 -0.02965 1.52636 A8 1.55602 -0.00407 -0.02956 0.00000 -0.02965 1.52636 A9 2.09266 0.00001 -0.00347 0.00000 -0.00346 2.08920 A10 3.20063 0.01383 0.11808 0.00000 0.11807 3.31870 A11 3.14159 0.00141 0.00000 0.00000 0.00000 3.14159 D1 1.59635 0.00634 0.05111 0.00000 0.05107 1.64742 D2 -1.59635 -0.00563 -0.05111 0.00000 -0.05107 -1.64742 D3 -1.59635 -0.00634 -0.05111 0.00000 -0.05107 -1.64742 D4 1.59635 0.00563 0.05111 0.00000 0.05107 1.64742 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.54524 0.00563 0.05111 0.00000 0.05107 -1.49417 D7 1.54524 -0.00563 -0.05111 0.00000 -0.05107 1.49417 Item Value Threshold Converged? Maximum Force 0.092699 0.000450 NO RMS Force 0.028617 0.000300 NO Maximum Displacement 0.346139 0.001800 NO RMS Displacement 0.138491 0.001200 NO Predicted change in Energy=-7.911592D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.013957 2 17 0 0.000000 0.000000 2.067159 3 17 0 2.101904 0.000000 -0.172666 4 17 0 -2.101904 0.000000 -0.172666 5 9 0 0.000000 1.518284 -0.867893 6 9 0 0.000000 -1.518284 -0.867893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.053203 0.000000 3 Cl 2.110173 3.071615 0.000000 4 Cl 2.110173 3.071615 4.203808 0.000000 5 F 1.755803 3.304500 2.684498 2.684498 0.000000 6 F 1.755803 3.304500 2.684498 2.684498 3.036568 6 6 F 0.000000 Stoichiometry Cl3F2P Framework group C2V[C2(PCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.151024 2 17 0 0.000000 0.000000 1.902179 3 17 0 0.000000 2.101904 -0.337646 4 17 0 0.000000 -2.101904 -0.337646 5 9 0 -1.518284 0.000000 -1.032873 6 9 0 1.518284 0.000000 -1.032873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9192088 1.2743604 1.0426165 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 594.7060702357 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= 106 RedAO= T EigKep= 6.44D-03 NBF= 45 11 24 26 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 24 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402252/Gau-23591.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) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=20276576. 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) = -1921.65620098 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0037 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 0.000000000 0.000000000 -0.069449806 2 17 0.000000000 0.000000000 -0.006203723 3 17 -0.006532714 0.000000000 0.001869342 4 17 0.006532714 0.000000000 0.001869342 5 9 0.000000000 -0.055664447 0.035957423 6 9 0.000000000 0.055664447 0.035957423 ------------------------------------------------------------------- Cartesian Forces: Max 0.069449806 RMS 0.027625509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066193908 RMS 0.019750830 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04242 0.05678 0.08351 0.09752 0.10178 Eigenvalues --- 0.12688 0.18600 0.20201 0.20783 0.24900 Eigenvalues --- 0.25412 0.27576 RFO step: Lambda=-2.13404752D-02 EMin= 4.24226924D-02 Quartic linear search produced a step of 0.71307. Iteration 1 RMS(Cart)= 0.07659952 RMS(Int)= 0.08026717 Iteration 2 RMS(Cart)= 0.05692073 RMS(Int)= 0.02123481 Iteration 3 RMS(Cart)= 0.02036027 RMS(Int)= 0.00049129 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00049129 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049129 ClnCor: largest displacement from symmetrization is 6.36D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87999 -0.00620 -0.01561 -0.01599 -0.03160 3.84839 R2 3.98765 -0.00667 -0.06079 0.02989 -0.03091 3.95674 R3 3.98765 -0.00667 -0.06079 0.02989 -0.03091 3.95674 R4 3.31799 -0.06619 -0.28277 -0.18872 -0.46906 2.84893 R5 3.31799 -0.06619 -0.28277 -0.18872 -0.46906 2.84893 A1 1.65935 -0.00092 0.04210 -0.11377 -0.07161 1.58774 A2 1.65935 -0.00092 0.04210 -0.11377 -0.07161 1.58774 A3 2.09699 -0.00345 0.00123 -0.01817 -0.01743 2.07956 A4 2.09699 -0.00347 0.00123 -0.01770 -0.01743 2.07956 A5 1.52636 0.00066 -0.02114 0.06030 0.03618 1.56254 A6 1.52636 0.00079 -0.02114 0.05639 0.03618 1.56254 A7 1.52636 0.00066 -0.02114 0.06030 0.03618 1.56254 A8 1.52636 0.00079 -0.02114 0.05639 0.03618 1.56254 A9 2.08920 0.00692 -0.00247 0.03587 0.03486 2.12406 A10 3.31870 -0.00184 0.08419 -0.22754 -0.14322 3.17548 A11 3.14159 -0.00015 0.00000 0.00450 0.00000 3.14159 D1 1.64742 -0.00068 0.03642 -0.09665 -0.06183 1.58559 D2 -1.64742 0.00060 -0.03642 0.09891 0.06183 -1.58559 D3 -1.64742 0.00068 -0.03642 0.09665 0.06183 -1.58559 D4 1.64742 -0.00060 0.03642 -0.09891 -0.06183 1.58559 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.49417 -0.00060 0.03642 -0.09891 -0.06183 -1.55600 D7 1.49417 0.00060 -0.03642 0.09891 0.06183 1.55600 Item Value Threshold Converged? Maximum Force 0.066194 0.000450 NO RMS Force 0.019751 0.000300 NO Maximum Displacement 0.381039 0.001800 NO RMS Displacement 0.133485 0.001200 NO Predicted change in Energy=-4.934409D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.082702 2 17 0 0.000000 0.000000 1.953779 3 17 0 2.093517 0.000000 -0.118177 4 17 0 -2.093517 0.000000 -0.118177 5 9 0 0.000000 1.316647 -0.817048 6 9 0 0.000000 -1.316647 -0.817048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.036481 0.000000 3 Cl 2.093818 2.945474 0.000000 4 Cl 2.093818 2.945474 4.187035 0.000000 5 F 1.507589 3.067742 2.569980 2.569980 0.000000 6 F 1.507589 3.067742 2.569980 2.569980 2.633294 6 6 F 0.000000 Stoichiometry Cl3F2P Framework group C2V[C2(PCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.240426 2 17 0 0.000000 0.000000 1.796055 3 17 0 0.000000 2.093517 -0.275901 4 17 0 0.000000 -2.093517 -0.275901 5 9 0 -1.316647 0.000000 -0.974772 6 9 0 1.316647 0.000000 -0.974772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2776587 1.3571092 1.0926178 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 625.3719408405 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= 106 RedAO= T EigKep= 4.19D-03 NBF= 45 11 24 26 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 24 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402252/Gau-23591.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) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=20276576. 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) = -1921.67092343 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0032 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 0.000000000 0.000000000 0.064785294 2 17 0.000000000 0.000000000 0.011569800 3 17 0.014725074 0.000000000 -0.003731997 4 17 -0.014725074 0.000000000 -0.003731997 5 9 0.000000000 0.055402882 -0.034445550 6 9 0.000000000 -0.055402882 -0.034445550 ------------------------------------------------------------------- Cartesian Forces: Max 0.064785294 RMS 0.027187064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065164323 RMS 0.019980773 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= -1.47D-02 DEPred=-4.93D-02 R= 2.98D-01 Trust test= 2.98D-01 RLast= 7.10D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04244 0.07689 0.09561 0.09960 0.12688 Eigenvalues --- 0.18881 0.19849 0.20201 0.24996 0.25324 Eigenvalues --- 0.27110 0.30474 RFO step: Lambda=-7.95057824D-04 EMin= 4.24399455D-02 Quartic linear search produced a step of -0.33854. Iteration 1 RMS(Cart)= 0.04534679 RMS(Int)= 0.00024955 Iteration 2 RMS(Cart)= 0.00026779 RMS(Int)= 0.00016139 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016139 ClnCor: largest displacement from symmetrization is 9.20D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84839 0.01157 0.01070 0.01502 0.02572 3.87411 R2 3.95674 0.01479 0.01046 0.02693 0.03737 3.99411 R3 3.95674 0.01479 0.01046 0.02693 0.03737 3.99411 R4 2.84893 0.06516 0.15880 -0.00270 0.15984 3.00877 R5 2.84893 0.06516 0.15880 -0.00270 0.15984 3.00877 A1 1.58774 0.00241 0.02424 -0.01976 0.00446 1.59220 A2 1.58774 0.00241 0.02424 -0.01976 0.00446 1.59220 A3 2.07956 0.00294 0.00590 0.00105 0.00607 2.08564 A4 2.07956 0.00295 0.00590 0.00105 0.00607 2.08564 A5 1.56254 -0.00101 -0.01225 0.01241 -0.00229 1.56026 A6 1.56254 -0.00143 -0.01225 0.00681 -0.00229 1.56026 A7 1.56254 -0.00101 -0.01225 0.01241 -0.00229 1.56026 A8 1.56254 -0.00143 -0.01225 0.00681 -0.00229 1.56026 A9 2.12406 -0.00589 -0.01180 -0.00211 -0.01215 2.11191 A10 3.17548 0.00482 0.04849 -0.03952 0.00893 3.18441 A11 3.14159 0.00048 0.00000 0.00641 0.00000 3.14159 D1 1.58559 0.00220 0.02093 -0.01571 0.00383 1.58943 D2 -1.58559 -0.00197 -0.02093 0.01883 -0.00383 -1.58943 D3 -1.58559 -0.00220 -0.02093 0.01571 -0.00383 -1.58943 D4 1.58559 0.00197 0.02093 -0.01883 0.00383 1.58943 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.55600 0.00197 0.02093 -0.01883 0.00383 -1.55216 D7 1.55600 -0.00197 -0.02093 0.01883 -0.00383 1.55216 Item Value Threshold Converged? Maximum Force 0.065164 0.000450 NO RMS Force 0.019981 0.000300 NO Maximum Displacement 0.130647 0.001800 NO RMS Displacement 0.046265 0.001200 NO Predicted change in Energy=-1.437313D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.065088 2 17 0 0.000000 0.000000 1.985003 3 17 0 2.113108 0.000000 -0.110329 4 17 0 -2.113108 0.000000 -0.110329 5 9 0 0.000000 1.385783 -0.849068 6 9 0 0.000000 -1.385783 -0.849068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.050091 0.000000 3 Cl 2.113593 2.975843 0.000000 4 Cl 2.113593 2.975843 4.226217 0.000000 5 F 1.592174 3.154735 2.632747 2.632747 0.000000 6 F 1.592174 3.154735 2.632747 2.632747 2.771565 6 6 F 0.000000 Stoichiometry Cl3F2P Framework group C2V[C2(PCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.228592 2 17 0 0.000000 0.000000 1.821499 3 17 0 0.000000 2.113108 -0.273833 4 17 0 0.000000 -2.113108 -0.273833 5 9 0 -1.385783 0.000000 -1.012572 6 9 0 1.385783 0.000000 -1.012572 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1523297 1.3117987 1.0659205 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 612.0210366556 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= 106 RedAO= T EigKep= 4.93D-03 NBF= 45 11 24 26 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 24 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402252/Gau-23591.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) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=20276576. 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) = -1921.68072416 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0035 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 0.000000000 0.000000000 0.003421427 2 17 0.000000000 0.000000000 0.004330505 3 17 0.001675308 0.000000000 -0.004427215 4 17 -0.001675308 0.000000000 -0.004427215 5 9 0.000000000 -0.005154434 0.000551249 6 9 0.000000000 0.005154434 0.000551249 ------------------------------------------------------------------- Cartesian Forces: Max 0.005154434 RMS 0.002677243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006143386 RMS 0.002975870 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= -9.80D-03 DEPred=-1.44D-02 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 8.4853D-01 7.0359D-01 Trust test= 6.82D-01 RLast= 2.35D-01 DXMaxT set to 7.04D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04247 0.07792 0.09543 0.10048 0.12688 Eigenvalues --- 0.18775 0.19093 0.20201 0.24994 0.25342 Eigenvalues --- 0.27132 0.43652 RFO step: Lambda=-1.45315464D-03 EMin= 4.24709486D-02 Quartic linear search produced a step of -0.05639. Iteration 1 RMS(Cart)= 0.03411997 RMS(Int)= 0.00072810 Iteration 2 RMS(Cart)= 0.00074023 RMS(Int)= 0.00009198 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009198 ClnCor: largest displacement from symmetrization is 3.33D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87411 0.00433 -0.00145 0.01661 0.01516 3.88927 R2 3.99411 0.00177 -0.00211 0.01633 0.01422 4.00833 R3 3.99411 0.00177 -0.00211 0.01633 0.01422 4.00833 R4 3.00877 -0.00476 -0.00901 -0.00229 -0.01116 2.99761 R5 3.00877 -0.00476 -0.00901 -0.00229 -0.01116 2.99761 A1 1.59220 0.00307 -0.00025 0.03517 0.03494 1.62714 A2 1.59220 0.00307 -0.00025 0.03517 0.03494 1.62714 A3 2.08564 0.00206 -0.00034 0.00674 0.00635 2.09199 A4 2.08564 0.00209 -0.00034 0.00672 0.00635 2.09199 A5 1.56026 -0.00128 0.00013 -0.01733 -0.01750 1.54275 A6 1.56026 -0.00182 0.00013 -0.01755 -0.01750 1.54275 A7 1.56026 -0.00128 0.00013 -0.01733 -0.01750 1.54275 A8 1.56026 -0.00182 0.00013 -0.01755 -0.01750 1.54275 A9 2.11191 -0.00414 0.00069 -0.01346 -0.01270 2.09921 A10 3.18441 0.00614 -0.00050 0.07035 0.06987 3.25428 A11 3.14159 0.00062 0.00000 0.00026 0.00000 3.14159 D1 1.58943 0.00280 -0.00022 0.03061 0.03024 1.61967 D2 -1.58943 -0.00250 0.00022 -0.03048 -0.03024 -1.61967 D3 -1.58943 -0.00280 0.00022 -0.03061 -0.03024 -1.61967 D4 1.58943 0.00250 -0.00022 0.03048 0.03024 1.61967 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.55216 0.00250 -0.00022 0.03048 0.03024 -1.52192 D7 1.55216 -0.00250 0.00022 -0.03048 -0.03024 1.52192 Item Value Threshold Converged? Maximum Force 0.006143 0.000450 NO RMS Force 0.002976 0.000300 NO Maximum Displacement 0.092332 0.001800 NO RMS Displacement 0.034214 0.001200 NO Predicted change in Energy=-7.718716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.039742 2 17 0 0.000000 0.000000 2.018373 3 17 0 2.117753 0.000000 -0.159189 4 17 0 -2.117753 0.000000 -0.159189 5 9 0 0.000000 1.375655 -0.829566 6 9 0 0.000000 -1.375655 -0.829566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.058115 0.000000 3 Cl 2.121119 3.037540 0.000000 4 Cl 2.121119 3.037540 4.235506 0.000000 5 F 1.586268 3.162781 2.612797 2.612797 0.000000 6 F 1.586268 3.162781 2.612797 2.612797 2.751309 6 6 F 0.000000 Stoichiometry Cl3F2P Framework group C2V[C2(PCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.198928 2 17 0 0.000000 0.000000 1.859187 3 17 0 0.000000 2.117753 -0.318374 4 17 0 0.000000 -2.117753 -0.318374 5 9 0 -1.375655 0.000000 -0.988752 6 9 0 1.375655 0.000000 -0.988752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1213497 1.3107386 1.0528937 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 610.4009270301 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= 106 RedAO= T EigKep= 4.85D-03 NBF= 45 11 24 26 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 24 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402252/Gau-23591.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) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=20276576. 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) = -1921.68122909 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0035 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 0.000000000 0.000000000 -0.001040653 2 17 0.000000000 0.000000000 -0.002851866 3 17 0.000103840 0.000000000 0.001442145 4 17 -0.000103840 0.000000000 0.001442145 5 9 0.000000000 0.000878451 0.000504114 6 9 0.000000000 -0.000878451 0.000504114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851866 RMS 0.000926428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002851866 RMS 0.001044027 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 3 4 5 6 DE= -5.05D-04 DEPred=-7.72D-04 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.1833D+00 3.6940D-01 Trust test= 6.54D-01 RLast= 1.23D-01 DXMaxT set to 7.04D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04246 0.08577 0.10128 0.10428 0.12688 Eigenvalues --- 0.17788 0.18673 0.20201 0.24959 0.25872 Eigenvalues --- 0.29286 0.43122 RFO step: Lambda=-9.92926922D-06 EMin= 4.24622685D-02 Quartic linear search produced a step of -0.25050. Iteration 1 RMS(Cart)= 0.00857741 RMS(Int)= 0.00004742 Iteration 2 RMS(Cart)= 0.00004496 RMS(Int)= 0.00001524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001524 ClnCor: largest displacement from symmetrization is 9.18D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88927 -0.00285 -0.00380 -0.00353 -0.00733 3.88195 R2 4.00833 0.00002 -0.00356 0.00266 -0.00090 4.00743 R3 4.00833 0.00002 -0.00356 0.00266 -0.00090 4.00743 R4 2.99761 0.00051 0.00280 -0.00211 0.00073 2.99835 R5 2.99761 0.00051 0.00280 -0.00211 0.00073 2.99835 A1 1.62714 -0.00102 -0.00875 0.00005 -0.00871 1.61843 A2 1.62714 -0.00102 -0.00875 0.00005 -0.00871 1.61843 A3 2.09199 -0.00087 -0.00159 -0.00046 -0.00207 2.08991 A4 2.09199 -0.00089 -0.00159 -0.00050 -0.00207 2.08991 A5 1.54275 0.00046 0.00438 0.00002 0.00442 1.54717 A6 1.54275 0.00064 0.00438 -0.00002 0.00442 1.54717 A7 1.54275 0.00046 0.00438 0.00002 0.00442 1.54717 A8 1.54275 0.00064 0.00438 -0.00002 0.00442 1.54717 A9 2.09921 0.00176 0.00318 0.00096 0.00414 2.10336 A10 3.25428 -0.00204 -0.01750 0.00010 -0.01741 3.23687 A11 3.14159 -0.00020 0.00000 0.00006 0.00000 3.14159 D1 1.61967 -0.00091 -0.00758 0.00007 -0.00751 1.61216 D2 -1.61967 0.00081 0.00758 -0.00004 0.00751 -1.61216 D3 -1.61967 0.00091 0.00758 -0.00007 0.00751 -1.61216 D4 1.61967 -0.00081 -0.00758 0.00004 -0.00751 1.61216 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.52192 -0.00081 -0.00758 0.00004 -0.00751 -1.52943 D7 1.52192 0.00081 0.00758 -0.00004 0.00751 1.52943 Item Value Threshold Converged? Maximum Force 0.002852 0.000450 NO RMS Force 0.001044 0.000300 NO Maximum Displacement 0.022800 0.001800 NO RMS Displacement 0.008578 0.001200 NO Predicted change in Energy=-6.504516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.046141 2 17 0 0.000000 0.000000 2.008096 3 17 0 2.118236 0.000000 -0.147123 4 17 0 -2.118236 0.000000 -0.147123 5 9 0 0.000000 1.377625 -0.833305 6 9 0 0.000000 -1.377625 -0.833305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.054237 0.000000 3 Cl 2.120642 3.021903 0.000000 4 Cl 2.120642 3.021903 4.236473 0.000000 5 F 1.586657 3.157754 2.618324 2.618324 0.000000 6 F 1.586657 3.157754 2.618324 2.618324 2.755251 6 6 F 0.000000 Stoichiometry Cl3F2P Framework group C2V[C2(PCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.206187 2 17 0 0.000000 0.000000 1.848050 3 17 0 0.000000 2.118236 -0.307169 4 17 0 0.000000 -2.118236 -0.307169 5 9 0 -1.377625 0.000000 -0.993351 6 9 0 1.377625 0.000000 -0.993351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1329027 1.3095517 1.0558708 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 610.8416323263 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= 106 RedAO= T EigKep= 4.86D-03 NBF= 45 11 24 26 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 24 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402252/Gau-23591.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) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=20276576. 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) = -1921.68129776 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0035 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 0.000000000 0.000000000 0.000336122 2 17 0.000000000 0.000000000 -0.000629493 3 17 0.000100794 0.000000000 -0.000025755 4 17 -0.000100794 0.000000000 -0.000025755 5 9 0.000000000 -0.000145505 0.000172441 6 9 0.000000000 0.000145505 0.000172441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629493 RMS 0.000187483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629493 RMS 0.000153958 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -6.87D-05 DEPred=-6.50D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 1.1833D+00 9.2612D-02 Trust test= 1.06D+00 RLast= 3.09D-02 DXMaxT set to 7.04D-01 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04247 0.08642 0.10102 0.10604 0.12688 Eigenvalues --- 0.16852 0.18706 0.20201 0.24969 0.25555 Eigenvalues --- 0.26095 0.43443 RFO step: Lambda=-2.00440110D-06 EMin= 4.24671486D-02 Quartic linear search produced a step of 0.02771. Iteration 1 RMS(Cart)= 0.00068163 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 2.69D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88195 -0.00063 -0.00020 -0.00230 -0.00250 3.87945 R2 4.00743 0.00010 -0.00002 0.00055 0.00052 4.00795 R3 4.00743 0.00010 -0.00002 0.00055 0.00052 4.00795 R4 2.99835 -0.00021 0.00002 -0.00054 -0.00052 2.99783 R5 2.99835 -0.00021 0.00002 -0.00054 -0.00052 2.99783 A1 1.61843 0.00001 -0.00024 0.00048 0.00024 1.61867 A2 1.61843 0.00001 -0.00024 0.00048 0.00024 1.61867 A3 2.08991 -0.00008 -0.00006 -0.00030 -0.00035 2.08956 A4 2.08991 -0.00008 -0.00006 -0.00030 -0.00035 2.08956 A5 1.54717 0.00000 0.00012 -0.00023 -0.00010 1.54707 A6 1.54717 -0.00001 0.00012 -0.00023 -0.00010 1.54707 A7 1.54717 0.00000 0.00012 -0.00023 -0.00010 1.54707 A8 1.54717 -0.00001 0.00012 -0.00023 -0.00010 1.54707 A9 2.10336 0.00015 0.00011 0.00059 0.00071 2.10407 A10 3.23687 0.00003 -0.00048 0.00096 0.00048 3.23735 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.61216 0.00002 -0.00021 0.00043 0.00022 1.61238 D2 -1.61216 -0.00001 0.00021 -0.00042 -0.00022 -1.61238 D3 -1.61216 -0.00002 0.00021 -0.00043 -0.00022 -1.61238 D4 1.61216 0.00001 -0.00021 0.00042 0.00022 1.61238 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.52943 0.00001 -0.00021 0.00042 0.00022 -1.52921 D7 1.52943 -0.00001 0.00021 -0.00042 -0.00022 1.52921 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.002147 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-1.051870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.045955 2 17 0 0.000000 0.000000 2.006960 3 17 0 2.118488 0.000000 -0.147458 4 17 0 -2.118488 0.000000 -0.147458 5 9 0 0.000000 1.377666 -0.832494 6 9 0 0.000000 -1.377666 -0.832494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.052915 0.000000 3 Cl 2.120918 3.021508 0.000000 4 Cl 2.120918 3.021508 4.236976 0.000000 5 F 1.586382 3.156020 2.618249 2.618249 0.000000 6 F 1.586382 3.156020 2.618249 2.618249 2.755332 6 6 F 0.000000 Stoichiometry Cl3F2P Framework group C2V[C2(PCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.205842 2 17 0 0.000000 0.000000 1.847073 3 17 0 0.000000 2.118488 -0.307345 4 17 0 0.000000 -2.118488 -0.307345 5 9 0 -1.377666 0.000000 -0.992381 6 9 0 1.377666 0.000000 -0.992381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1346321 1.3092843 1.0561392 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 610.9231326343 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= 106 RedAO= T EigKep= 4.85D-03 NBF= 45 11 24 26 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 24 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402252/Gau-23591.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) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=20276576. 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) = -1921.68129929 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0035 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 0.000000000 0.000000000 0.000191059 2 17 0.000000000 0.000000000 -0.000258485 3 17 0.000073723 0.000000000 -0.000040125 4 17 -0.000073723 0.000000000 -0.000040125 5 9 0.000000000 0.000004760 0.000073839 6 9 0.000000000 -0.000004760 0.000073839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258485 RMS 0.000084445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258485 RMS 0.000070453 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.54D-06 DEPred=-1.05D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-03 DXNew= 1.1833D+00 8.8736D-03 Trust test= 1.46D+00 RLast= 2.96D-03 DXMaxT set to 7.04D-01 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.04247 0.07334 0.09239 0.10097 0.12688 Eigenvalues --- 0.14500 0.18713 0.19153 0.20201 0.24972 Eigenvalues --- 0.26975 0.44867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.58413924D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.85535 -0.85535 Iteration 1 RMS(Cart)= 0.00100483 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 1.14D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87945 -0.00026 -0.00214 -0.00026 -0.00240 3.87705 R2 4.00795 0.00008 0.00045 0.00027 0.00071 4.00867 R3 4.00795 0.00008 0.00045 0.00027 0.00071 4.00867 R4 2.99783 -0.00003 -0.00044 0.00022 -0.00022 2.99761 R5 2.99783 -0.00003 -0.00044 0.00022 -0.00022 2.99761 A1 1.61867 0.00003 0.00021 0.00041 0.00061 1.61928 A2 1.61867 0.00003 0.00021 0.00041 0.00061 1.61928 A3 2.08956 -0.00007 -0.00030 -0.00032 -0.00062 2.08894 A4 2.08956 -0.00007 -0.00030 -0.00032 -0.00062 2.08894 A5 1.54707 -0.00001 -0.00009 -0.00019 -0.00028 1.54679 A6 1.54707 -0.00001 -0.00009 -0.00019 -0.00028 1.54679 A7 1.54707 -0.00001 -0.00009 -0.00019 -0.00028 1.54679 A8 1.54707 -0.00001 -0.00009 -0.00019 -0.00028 1.54679 A9 2.10407 0.00013 0.00061 0.00064 0.00124 2.10531 A10 3.23735 0.00005 0.00041 0.00081 0.00122 3.23857 A11 3.14159 0.00001 0.00000 0.00000 0.00000 3.14159 D1 1.61238 0.00003 0.00019 0.00036 0.00055 1.61293 D2 -1.61238 -0.00002 -0.00019 -0.00036 -0.00055 -1.61293 D3 -1.61238 -0.00003 -0.00019 -0.00036 -0.00055 -1.61293 D4 1.61238 0.00002 0.00019 0.00036 0.00055 1.61293 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.52921 0.00002 0.00019 0.00036 0.00055 -1.52867 D7 1.52921 -0.00002 -0.00019 -0.00036 -0.00055 1.52867 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.002376 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-5.838427D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.045611 2 17 0 0.000000 0.000000 2.006037 3 17 0 2.118802 0.000000 -0.148426 4 17 0 -2.118802 0.000000 -0.148426 5 9 0 0.000000 1.378054 -0.831237 6 9 0 0.000000 -1.378054 -0.831237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.051647 0.000000 3 Cl 2.121295 3.021759 0.000000 4 Cl 2.121295 3.021759 4.237604 0.000000 5 F 1.586266 3.154227 2.618126 2.618126 0.000000 6 F 1.586266 3.154227 2.618126 2.618126 2.756107 6 6 F 0.000000 Stoichiometry Cl3F2P Framework group C2V[C2(PCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.205250 2 17 0 0.000000 0.000000 1.846397 3 17 0 0.000000 2.118802 -0.308066 4 17 0 0.000000 -2.118802 -0.308066 5 9 0 -1.378054 0.000000 -0.990876 6 9 0 1.378054 0.000000 -0.990876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1358653 1.3088313 1.0563252 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 610.9645848091 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= 106 RedAO= T EigKep= 4.85D-03 NBF= 45 11 24 26 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 24 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402252/Gau-23591.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) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=20276576. 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) = -1921.68129997 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0035 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 0.000000000 0.000000000 -0.000062550 2 17 0.000000000 0.000000000 0.000047880 3 17 0.000008559 0.000000000 -0.000017492 4 17 -0.000008559 0.000000000 -0.000017492 5 9 0.000000000 0.000081731 0.000024827 6 9 0.000000000 -0.000081731 0.000024827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081731 RMS 0.000034606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123626 RMS 0.000038427 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -6.78D-07 DEPred=-5.84D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.67D-03 DXMaxT set to 7.04D-01 ITU= 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.04246 0.05311 0.09096 0.10087 0.12688 Eigenvalues --- 0.14108 0.17901 0.18723 0.20201 0.24971 Eigenvalues --- 0.31559 0.43934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.28752673D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71530 -1.24497 0.52967 Iteration 1 RMS(Cart)= 0.00065608 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 4.50D-07 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87705 0.00005 -0.00039 -0.00004 -0.00043 3.87662 R2 4.00867 0.00001 0.00023 -0.00013 0.00011 4.00877 R3 4.00867 0.00001 0.00023 -0.00013 0.00011 4.00877 R4 2.99761 0.00006 0.00012 0.00005 0.00017 2.99778 R5 2.99761 0.00006 0.00012 0.00005 0.00017 2.99778 A1 1.61928 0.00001 0.00031 0.00005 0.00036 1.61964 A2 1.61928 0.00001 0.00031 0.00005 0.00036 1.61964 A3 2.08894 -0.00006 -0.00026 -0.00030 -0.00055 2.08839 A4 2.08894 -0.00006 -0.00026 -0.00030 -0.00055 2.08839 A5 1.54679 0.00000 -0.00014 -0.00001 -0.00016 1.54663 A6 1.54679 0.00000 -0.00014 -0.00001 -0.00016 1.54663 A7 1.54679 0.00000 -0.00014 -0.00001 -0.00016 1.54663 A8 1.54679 0.00000 -0.00014 -0.00001 -0.00016 1.54663 A9 2.10531 0.00012 0.00051 0.00059 0.00111 2.10641 A10 3.23857 0.00002 0.00062 0.00010 0.00072 3.23929 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.61293 0.00001 0.00028 0.00005 0.00033 1.61325 D2 -1.61293 -0.00001 -0.00028 -0.00005 -0.00033 -1.61325 D3 -1.61293 -0.00001 -0.00028 -0.00005 -0.00033 -1.61325 D4 1.61293 0.00001 0.00028 0.00005 0.00033 1.61325 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.52867 0.00001 0.00028 0.00005 0.00033 -1.52834 D7 1.52867 -0.00001 -0.00028 -0.00005 -0.00033 1.52834 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001459 0.001800 YES RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-8.231691D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0516 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1213 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1213 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5863 -DE/DX = 0.0001 ! ! R5 R(1,6) 1.5863 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 92.7781 -DE/DX = 0.0 ! ! A2 A(2,1,4) 92.7781 -DE/DX = 0.0 ! ! A3 A(2,1,5) 119.6874 -DE/DX = -0.0001 ! ! A4 A(2,1,6) 119.6874 -DE/DX = -0.0001 ! ! A5 A(3,1,5) 88.6245 -DE/DX = 0.0 ! ! A6 A(3,1,6) 88.6245 -DE/DX = 0.0 ! ! A7 A(4,1,5) 88.6245 -DE/DX = 0.0 ! ! A8 A(4,1,6) 88.6245 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.6252 -DE/DX = 0.0001 ! ! A10 L(3,1,4,2,-1) 185.5562 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 92.4139 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -92.4139 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -92.4139 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 92.4139 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -87.5861 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 87.5861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.045611 2 17 0 0.000000 0.000000 2.006037 3 17 0 2.118802 0.000000 -0.148426 4 17 0 -2.118802 0.000000 -0.148426 5 9 0 0.000000 1.378054 -0.831237 6 9 0 0.000000 -1.378054 -0.831237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.051647 0.000000 3 Cl 2.121295 3.021759 0.000000 4 Cl 2.121295 3.021759 4.237604 0.000000 5 F 1.586266 3.154227 2.618126 2.618126 0.000000 6 F 1.586266 3.154227 2.618126 2.618126 2.756107 6 6 F 0.000000 Stoichiometry Cl3F2P Framework group C2V[C2(PCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.205250 2 17 0 0.000000 0.000000 1.846397 3 17 0 0.000000 2.118802 -0.308066 4 17 0 0.000000 -2.118802 -0.308066 5 9 0 -1.378054 0.000000 -0.990876 6 9 0 1.378054 0.000000 -0.990876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1358653 1.3088313 1.0563252 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60382-101.55819-101.55819 -77.36604 -24.77917 Alpha occ. eigenvalues -- -24.77917 -9.52324 -9.47796 -9.47794 -7.28705 Alpha occ. eigenvalues -- -7.27771 -7.27607 -7.24109 -7.24108 -7.23197 Alpha occ. eigenvalues -- -7.23197 -7.23195 -7.23195 -6.80610 -4.97114 Alpha occ. eigenvalues -- -4.97042 -4.96742 -1.29405 -1.27208 -0.92433 Alpha occ. eigenvalues -- -0.85614 -0.84401 -0.69062 -0.60062 -0.56594 Alpha occ. eigenvalues -- -0.55191 -0.51238 -0.49852 -0.49797 -0.44176 Alpha occ. eigenvalues -- -0.39808 -0.39524 -0.37813 -0.34267 -0.34149 Alpha occ. eigenvalues -- -0.33443 -0.32541 Alpha virt. eigenvalues -- -0.11872 -0.00417 0.00767 0.00873 0.22670 Alpha virt. eigenvalues -- 0.24799 0.26458 0.30904 0.33997 0.37492 Alpha virt. eigenvalues -- 0.40208 0.42194 0.43324 0.43429 0.44037 Alpha virt. eigenvalues -- 0.47369 0.48129 0.49926 0.50604 0.52145 Alpha virt. eigenvalues -- 0.52849 0.62512 0.67632 0.68064 0.69822 Alpha virt. eigenvalues -- 0.81127 0.83786 0.84230 0.84380 0.84812 Alpha virt. eigenvalues -- 0.86614 0.88651 0.89291 0.89312 0.90146 Alpha virt. eigenvalues -- 0.90292 0.92585 1.11495 1.13273 1.14143 Alpha virt. eigenvalues -- 1.15679 1.24820 1.25289 1.25914 1.41129 Alpha virt. eigenvalues -- 1.42969 1.63785 1.75071 1.76540 1.76755 Alpha virt. eigenvalues -- 1.77417 1.81939 1.88767 1.93651 1.94878 Alpha virt. eigenvalues -- 2.10770 2.63904 2.80176 3.35744 4.06311 Alpha virt. eigenvalues -- 4.17949 4.21819 4.28486 4.64307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.744524 0.209172 0.234210 0.234210 0.276153 0.276153 2 Cl 0.209172 17.054686 -0.086688 -0.086688 -0.011308 -0.011308 3 Cl 0.234210 -0.086688 17.176773 0.000304 -0.049258 -0.049258 4 Cl 0.234210 -0.086688 0.000304 17.176773 -0.049258 -0.049258 5 F 0.276153 -0.011308 -0.049258 -0.049258 9.089336 -0.002895 6 F 0.276153 -0.011308 -0.049258 -0.049258 -0.002895 9.089336 Mulliken charges: 1 1 P 1.025577 2 Cl -0.067866 3 Cl -0.226085 4 Cl -0.226085 5 F -0.252770 6 F -0.252770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.025577 2 Cl -0.067866 3 Cl -0.226085 4 Cl -0.226085 5 F -0.252770 6 F -0.252770 Electronic spatial extent (au): = 1087.7531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6815 Tot= 0.6815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5610 YY= -64.6614 ZZ= -58.7144 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7513 YY= -3.3491 ZZ= 2.5978 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.5936 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6904 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3462 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5025 YYYY= -724.9168 ZZZZ= -360.8901 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -155.0897 XXZZ= -93.4009 YYZZ= -192.7622 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.109645848091D+02 E-N=-5.787996393674D+03 KE= 1.915019664054D+03 Symmetry A1 KE= 1.151090171031D+03 Symmetry A2 KE= 5.213978063425D+01 Symmetry B1 KE= 2.153812713592D+02 Symmetry B2 KE= 4.964084410294D+02 B after Tr= 0.000000 0.000000 0.070975 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: P Cl,1,B1 Cl,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=2.05164705 B2=2.12129496 B3=2.12129496 B4=1.58626611 B5=1.58626611 A1=92.7781148 A2=92.7781148 A3=119.68739338 A4=119.68739338 D1=180. D2=-90. D3=90. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\Cl3F2P1\ZDANOVSKAIA\26-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\PCl3F2 (eq,eq)\\0 ,1\P,0.,0.,-0.0456105089\Cl,0.,0.,2.0060365451\Cl,2.1188018566,0.,-0.1 484259708\Cl,-2.1188018566,0.,-0.1484259708\F,0.,1.3780536238,-0.83123 66123\F,0.,-1.3780536238,-0.8312366123\\Version=EM64L-G09RevD.01\State =1-A1\HF=-1921.6813\RMSD=7.397e-09\RMSF=3.461e-05\Dipole=0.,0.,0.26813 6\Quadrupole=-2.4899819,0.5585535,1.9314284,0.,0.,0.\PG=C02V [C2(P1Cl1 ),SGV(Cl2),SGV'(F2)]\\@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 3 minutes 13.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 26 08:59:53 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-13362/402252/Gau-23591.chk" -------------- PCl3F2 (eq,eq) -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.,-0.0456105089 Cl,0,0.,0.,2.0060365451 Cl,0,2.1188018566,0.,-0.1484259708 Cl,0,-2.1188018566,0.,-0.1484259708 F,0,0.,1.3780536238,-0.8312366123 F,0,0.,-1.3780536238,-0.8312366123 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0516 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1213 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1213 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5863 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.5863 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 92.7781 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 92.7781 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 119.6874 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 119.6874 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 88.6245 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 88.6245 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 88.6245 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 88.6245 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 120.6252 calculate D2E/DX2 analytically ! ! A10 L(3,1,4,2,-1) 185.5562 calculate D2E/DX2 analytically ! ! A11 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 92.4139 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -92.4139 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -92.4139 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 92.4139 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -87.5861 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 87.5861 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 0.000000 0.000000 -0.045611 2 17 0 0.000000 0.000000 2.006037 3 17 0 2.118802 0.000000 -0.148426 4 17 0 -2.118802 0.000000 -0.148426 5 9 0 0.000000 1.378054 -0.831237 6 9 0 0.000000 -1.378054 -0.831237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.051647 0.000000 3 Cl 2.121295 3.021759 0.000000 4 Cl 2.121295 3.021759 4.237604 0.000000 5 F 1.586266 3.154227 2.618126 2.618126 0.000000 6 F 1.586266 3.154227 2.618126 2.618126 2.756107 6 6 F 0.000000 Stoichiometry Cl3F2P Framework group C2V[C2(PCl),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.205250 2 17 0 0.000000 0.000000 1.846397 3 17 0 0.000000 2.118802 -0.308066 4 17 0 0.000000 -2.118802 -0.308066 5 9 0 -1.378054 0.000000 -0.990876 6 9 0 1.378054 0.000000 -0.990876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1358653 1.3088313 1.0563252 Standard basis: 6-31G(d) (6D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 26 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 264 primitive gaussians, 106 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 610.9645848091 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= 106 RedAO= T EigKep= 4.85D-03 NBF= 45 11 24 26 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 24 26 Initial guess from the checkpoint file: "/scratch/webmo-13362/402252/Gau-23591.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) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=20276576. 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) = -1921.68129997 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 106 NOA= 42 NOB= 42 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=20224563. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.79D-14 6.67D-09 XBig12= 5.67D+01 4.14D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.79D-14 6.67D-09 XBig12= 6.71D+00 8.58D-01. 15 vectors produced by pass 2 Test12= 1.79D-14 6.67D-09 XBig12= 2.45D-01 1.87D-01. 15 vectors produced by pass 3 Test12= 1.79D-14 6.67D-09 XBig12= 6.88D-03 2.27D-02. 15 vectors produced by pass 4 Test12= 1.79D-14 6.67D-09 XBig12= 1.39D-04 3.02D-03. 15 vectors produced by pass 5 Test12= 1.79D-14 6.67D-09 XBig12= 1.09D-06 2.21D-04. 12 vectors produced by pass 6 Test12= 1.79D-14 6.67D-09 XBig12= 2.01D-09 1.12D-05. 4 vectors produced by pass 7 Test12= 1.79D-14 6.67D-09 XBig12= 2.26D-12 4.12D-07. 1 vectors produced by pass 8 Test12= 1.79D-14 6.67D-09 XBig12= 2.98D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 107 with 15 vectors. Isotropic polarizability for W= 0.000000 49.90 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) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60382-101.55819-101.55819 -77.36604 -24.77917 Alpha occ. eigenvalues -- -24.77917 -9.52324 -9.47796 -9.47794 -7.28705 Alpha occ. eigenvalues -- -7.27771 -7.27607 -7.24109 -7.24108 -7.23197 Alpha occ. eigenvalues -- -7.23197 -7.23195 -7.23195 -6.80610 -4.97114 Alpha occ. eigenvalues -- -4.97042 -4.96742 -1.29405 -1.27208 -0.92433 Alpha occ. eigenvalues -- -0.85614 -0.84401 -0.69062 -0.60062 -0.56594 Alpha occ. eigenvalues -- -0.55191 -0.51238 -0.49852 -0.49797 -0.44176 Alpha occ. eigenvalues -- -0.39808 -0.39524 -0.37813 -0.34267 -0.34149 Alpha occ. eigenvalues -- -0.33443 -0.32541 Alpha virt. eigenvalues -- -0.11872 -0.00417 0.00767 0.00873 0.22670 Alpha virt. eigenvalues -- 0.24799 0.26458 0.30904 0.33997 0.37492 Alpha virt. eigenvalues -- 0.40208 0.42194 0.43324 0.43429 0.44037 Alpha virt. eigenvalues -- 0.47369 0.48129 0.49926 0.50604 0.52145 Alpha virt. eigenvalues -- 0.52849 0.62512 0.67632 0.68064 0.69822 Alpha virt. eigenvalues -- 0.81127 0.83786 0.84230 0.84380 0.84812 Alpha virt. eigenvalues -- 0.86614 0.88651 0.89291 0.89312 0.90146 Alpha virt. eigenvalues -- 0.90292 0.92585 1.11495 1.13273 1.14143 Alpha virt. eigenvalues -- 1.15679 1.24820 1.25289 1.25914 1.41129 Alpha virt. eigenvalues -- 1.42969 1.63785 1.75071 1.76540 1.76755 Alpha virt. eigenvalues -- 1.77417 1.81939 1.88767 1.93651 1.94878 Alpha virt. eigenvalues -- 2.10770 2.63904 2.80176 3.35744 4.06311 Alpha virt. eigenvalues -- 4.17949 4.21819 4.28486 4.64307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.744525 0.209172 0.234210 0.234210 0.276153 0.276153 2 Cl 0.209172 17.054686 -0.086688 -0.086688 -0.011308 -0.011308 3 Cl 0.234210 -0.086688 17.176773 0.000304 -0.049258 -0.049258 4 Cl 0.234210 -0.086688 0.000304 17.176773 -0.049258 -0.049258 5 F 0.276153 -0.011308 -0.049258 -0.049258 9.089336 -0.002895 6 F 0.276153 -0.011308 -0.049258 -0.049258 -0.002895 9.089336 Mulliken charges: 1 1 P 1.025576 2 Cl -0.067866 3 Cl -0.226085 4 Cl -0.226085 5 F -0.252771 6 F -0.252771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.025576 2 Cl -0.067866 3 Cl -0.226085 4 Cl -0.226085 5 F -0.252771 6 F -0.252771 APT charges: 1 1 P 2.677822 2 Cl -0.464479 3 Cl -0.479601 4 Cl -0.479601 5 F -0.627071 6 F -0.627071 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.677822 2 Cl -0.464479 3 Cl -0.479601 4 Cl -0.479601 5 F -0.627071 6 F -0.627071 Electronic spatial extent (au): = 1087.7531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6815 Tot= 0.6815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5610 YY= -64.6614 ZZ= -58.7144 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7513 YY= -3.3491 ZZ= 2.5978 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.5936 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6904 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3462 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5025 YYYY= -724.9167 ZZZZ= -360.8901 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -155.0897 XXZZ= -93.4009 YYZZ= -192.7622 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.109645848091D+02 E-N=-5.787996395344D+03 KE= 1.915019663681D+03 Symmetry A1 KE= 1.151090171009D+03 Symmetry A2 KE= 5.213978069026D+01 Symmetry B1 KE= 2.153812714184D+02 Symmetry B2 KE= 4.964084405628D+02 Exact polarizability: 32.880 0.000 66.581 0.000 0.000 50.249 Approx polarizability: 49.955 0.000 95.282 0.000 0.000 77.385 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 --- -8.2017 -5.3101 -0.0034 0.0013 0.0026 10.1238 Low frequencies --- 105.0070 111.7394 259.6918 Diagonal vibrational polarizability: 6.8532112 51.1479460 17.8566167 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 A1 B1 B2 Frequencies -- 105.0070 111.7351 259.6918 Red. masses -- 23.0660 25.6681 33.6805 Frc consts -- 0.1499 0.1888 1.3383 IR Inten -- 0.4385 0.0514 0.8376 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.10 0.01 0.00 0.00 0.00 -0.16 0.00 2 17 0.00 0.00 -0.02 0.42 0.00 0.00 0.00 0.72 0.00 3 17 0.00 0.02 0.35 -0.35 0.00 0.00 0.00 -0.18 0.40 4 17 0.00 -0.02 0.35 -0.35 0.00 0.00 0.00 -0.18 -0.40 5 9 0.28 0.00 -0.54 0.25 0.00 -0.48 0.00 -0.19 0.00 6 9 -0.28 0.00 -0.54 0.25 0.00 0.48 0.00 -0.19 0.00 4 5 6 A1 B1 A1 Frequencies -- 304.4016 306.4243 331.2968 Red. masses -- 30.0165 25.4102 33.3353 Frc consts -- 1.6387 1.4057 2.1557 IR Inten -- 1.5599 7.2681 7.9554 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.24 0.50 0.00 0.00 0.00 0.00 0.17 2 17 0.00 0.00 0.65 -0.20 0.00 0.00 0.00 0.00 0.10 3 17 0.00 -0.18 -0.28 -0.30 0.00 0.00 0.00 0.65 -0.12 4 17 0.00 0.18 -0.28 -0.30 0.00 0.00 0.00 -0.65 -0.12 5 9 0.27 0.00 -0.27 0.32 0.00 0.41 0.22 0.00 -0.01 6 9 -0.27 0.00 -0.27 0.32 0.00 -0.41 -0.22 0.00 -0.01 7 8 9 A2 B2 A1 Frequencies -- 372.3237 428.2036 496.7270 Red. masses -- 20.7711 23.8112 26.4225 Frc consts -- 1.6965 2.5724 3.8411 IR Inten -- 0.0000 0.1479 72.0777 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.53 2 17 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 -0.46 3 17 -0.24 0.00 0.00 0.00 0.38 0.07 0.00 -0.12 -0.06 4 17 0.24 0.00 0.00 0.00 0.38 -0.07 0.00 0.12 -0.06 5 9 0.00 0.67 0.00 0.00 -0.59 0.00 0.47 0.00 0.10 6 9 0.00 -0.67 0.00 0.00 -0.59 0.00 -0.47 0.00 0.10 10 11 12 B2 A1 B1 Frequencies -- 536.3359 821.6986 962.0547 Red. masses -- 29.3620 22.5596 23.6759 Frc consts -- 4.9763 8.9744 12.9109 IR Inten -- 542.9202 163.6168 160.2489 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.87 0.00 0.00 0.00 0.53 0.62 0.00 0.00 2 17 0.00 -0.05 0.00 0.00 0.00 -0.09 -0.02 0.00 0.00 3 17 0.00 -0.20 0.04 0.00 0.03 -0.01 0.00 0.00 0.00 4 17 0.00 -0.20 -0.04 0.00 -0.03 -0.01 0.00 0.00 0.00 5 9 0.00 -0.29 0.00 -0.49 0.00 -0.33 -0.49 0.00 -0.26 6 9 0.00 -0.29 0.00 0.49 0.00 -0.33 -0.49 0.00 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 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: 173.87713 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 844.969599 1378.895183 1708.509103 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10251 0.06281 0.05070 Rotational constants (GHZ): 2.13587 1.30883 1.05633 Zero-point vibrational energy 30121.4 (Joules/Mol) 7.19918 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 151.08 160.76 373.64 437.97 440.88 (Kelvin) 476.66 535.69 616.09 714.68 771.67 1182.24 1384.18 Zero-point correction= 0.011473 (Hartree/Particle) Thermal correction to Energy= 0.018585 Thermal correction to Enthalpy= 0.019530 Thermal correction to Gibbs Free Energy= -0.020776 Sum of electronic and zero-point Energies= -1921.669827 Sum of electronic and thermal Energies= -1921.662715 Sum of electronic and thermal Enthalpies= -1921.661770 Sum of electronic and thermal Free Energies= -1921.702076 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.662 22.934 84.830 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.367 Rotational 0.889 2.981 27.700 Vibrational 9.885 16.972 15.763 Vibration 1 0.605 1.945 3.359 Vibration 2 0.607 1.940 3.239 Vibration 3 0.668 1.746 1.664 Vibration 4 0.695 1.665 1.393 Vibration 5 0.697 1.662 1.382 Vibration 6 0.714 1.613 1.254 Vibration 7 0.744 1.529 1.070 Vibration 8 0.790 1.409 0.865 Vibration 9 0.852 1.257 0.666 Vibration 10 0.891 1.170 0.573 Q Log10(Q) Ln(Q) Total Bot 0.360028D+10 9.556337 22.004279 Total V=0 0.681344D+15 14.833366 34.155088 Vib (Bot) 0.158200D-03 -3.800793 -8.751650 Vib (Bot) 1 0.195248D+01 0.290587 0.669101 Vib (Bot) 2 0.183233D+01 0.263004 0.605589 Vib (Bot) 3 0.748045D+00 -0.126072 -0.290292 Vib (Bot) 4 0.623200D+00 -0.205373 -0.472888 Vib (Bot) 5 0.618370D+00 -0.208752 -0.480669 Vib (Bot) 6 0.563534D+00 -0.249080 -0.573527 Vib (Bot) 7 0.488204D+00 -0.311399 -0.717023 Vib (Bot) 8 0.407476D+00 -0.389898 -0.897773 Vib (Bot) 9 0.331832D+00 -0.479082 -1.103126 Vib (Bot) 10 0.296425D+00 -0.528085 -1.215961 Vib (V=0) 0.299389D+02 1.476236 3.399159 Vib (V=0) 1 0.251549D+01 0.400622 0.922466 Vib (V=0) 2 0.239932D+01 0.380089 0.875187 Vib (V=0) 3 0.139976D+01 0.146054 0.336302 Vib (V=0) 4 0.129899D+01 0.113604 0.261584 Vib (V=0) 5 0.129522D+01 0.112345 0.258684 Vib (V=0) 6 0.125337D+01 0.098080 0.225838 Vib (V=0) 7 0.119882D+01 0.078752 0.181334 Vib (V=0) 8 0.114501D+01 0.058809 0.135413 Vib (V=0) 9 0.110009D+01 0.041430 0.095395 Vib (V=0) 10 0.108126D+01 0.033932 0.078131 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.901195D+08 7.954819 18.316647 Rotational 0.252529D+06 5.402311 12.439281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 -0.000062433 2 17 0.000000000 0.000000000 0.000047896 3 17 0.000008574 0.000000000 -0.000017512 4 17 -0.000008574 0.000000000 -0.000017512 5 9 0.000000000 0.000081817 0.000024781 6 9 0.000000000 -0.000081817 0.000024781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081817 RMS 0.000034616 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123630 RMS 0.000038445 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 --- 0.02844 0.04592 0.05147 0.11720 0.13722 Eigenvalues --- 0.14478 0.15447 0.17851 0.19218 0.27745 Eigenvalues --- 0.35388 0.35733 Angle between quadratic step and forces= 34.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00169657 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 ClnCor: largest displacement from symmetrization is 9.42D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87705 0.00005 0.00000 -0.00027 -0.00027 3.87678 R2 4.00867 0.00001 0.00000 -0.00003 -0.00003 4.00864 R3 4.00867 0.00001 0.00000 -0.00003 -0.00003 4.00864 R4 2.99761 0.00006 0.00000 0.00031 0.00031 2.99792 R5 2.99761 0.00006 0.00000 0.00031 0.00031 2.99792 A1 1.61928 0.00001 0.00000 0.00079 0.00079 1.62008 A2 1.61928 0.00001 0.00000 0.00079 0.00079 1.62008 A3 2.08894 -0.00006 0.00000 -0.00160 -0.00160 2.08734 A4 2.08894 -0.00006 0.00000 -0.00160 -0.00160 2.08734 A5 1.54679 0.00000 0.00000 -0.00032 -0.00032 1.54647 A6 1.54679 0.00000 0.00000 -0.00032 -0.00032 1.54647 A7 1.54679 0.00000 0.00000 -0.00032 -0.00032 1.54647 A8 1.54679 0.00000 0.00000 -0.00032 -0.00032 1.54647 A9 2.10531 0.00012 0.00000 0.00320 0.00320 2.10851 A10 3.23857 0.00002 0.00000 0.00158 0.00158 3.24015 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.61293 0.00001 0.00000 0.00073 0.00073 1.61365 D2 -1.61293 -0.00001 0.00000 -0.00073 -0.00073 -1.61365 D3 -1.61293 -0.00001 0.00000 -0.00073 -0.00073 -1.61365 D4 1.61293 0.00001 0.00000 0.00073 0.00073 1.61365 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.52867 0.00001 0.00000 0.00073 0.00073 -1.52794 D7 1.52867 -0.00001 0.00000 -0.00073 -0.00073 1.52794 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003781 0.001800 NO RMS Displacement 0.001697 0.001200 NO Predicted change in Energy=-3.639293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\Cl3F2P1\ZDANOVSKAIA\26-Aug-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\PCl3F2 (eq,eq)\\0,1\P,0.,0.,-0.0456105089\Cl,0.,0.,2.0060365451 \Cl,2.1188018566,0.,-0.1484259708\Cl,-2.1188018566,0.,-0.1484259708\F, 0.,1.3780536238,-0.8312366123\F,0.,-1.3780536238,-0.8312366123\\Versio n=EM64L-G09RevD.01\State=1-A1\HF=-1921.6813\RMSD=5.155e-09\RMSF=3.462e -05\ZeroPoint=0.0114726\Thermal=0.0185853\Dipole=0.,0.,0.2681375\Dipol eDeriv=3.7129503,0.,0.,0.,1.8746729,0.,0.,0.,2.4458436,-0.3786154,0.,0 .,0.,-0.1055288,0.,0.,0.,-0.909292,-0.9035711,0.,0.1764991,0.,-0.20946 36,0.,0.1105326,0.,-0.3257678,-0.9035711,0.,-0.1764991,0.,-0.2094636,0 .,-0.1105326,0.,-0.3257678,-0.7635964,0.,0.,0.,-0.6751085,0.2528913,0. ,0.2704461,-0.442508,-0.7635964,0.,0.,0.,-0.6751085,-0.2528913,0.,-0.2 704461,-0.442508\Polar=66.5809935,0.,32.8804167,0.,0.,50.248983\PG=C02 V [C2(P1Cl1),SGV(Cl2),SGV'(F2)]\NImag=0\\0.26937340,0.,0.58748284,0.,0 .,0.41450623,-0.02756427,0.,0.,0.05091302,0.,-0.03096042,0.,0.,0.01088 096,0.,0.,-0.13254098,0.,0.,0.16611426,-0.07370765,0.,0.00505105,-0.01 612423,0.,0.01328642,0.14854043,0.,-0.02551822,0.,0.,0.00680526,0.,0., 0.03481936,0.00753144,0.,-0.02964219,0.02382420,0.,-0.01541394,-0.0026 5513,0.,0.03483708,-0.07370765,0.,-0.00505105,-0.01612423,0.,-0.013286 42,-0.00413035,0.,0.00041168,0.14854043,0.,-0.02551822,0.,0.,0.0068052 6,0.,0.,0.00047537,0.,0.,0.03481936,-0.00753144,0.,-0.02964219,-0.0238 2420,0.,-0.01541394,-0.00041168,0.,0.00089383,0.00265513,0.,0.03483708 ,-0.04719692,0.,0.,0.00444986,0.,0.,-0.02728910,0.02632082,-0.01455610 ,-0.02728910,-0.02632082,0.01455610,0.08920334,0.,-0.25274299,0.115287 94,0.,0.00323447,0.00198707,0.01722931,-0.00829088,0.01010489,-0.01722 931,-0.00829088,0.01010489,0.,0.26607140,0.,0.12269648,-0.11134043,0., 0.00588726,-0.00137270,-0.00763533,0.00842272,0.00466261,0.00763533,0. 00842272,0.00466261,0.,-0.14145699,0.09687045,-0.04719692,0.,0.,0.0044 4986,0.,0.,-0.02728910,-0.02632082,-0.01455610,-0.02728910,0.02632082, 0.01455610,0.00812192,0.,0.,0.08920334,0.,-0.25274299,-0.11528794,0.,0 .00323447,-0.00198707,-0.01722931,-0.00829088,-0.01010489,0.01722931,- 0.00829088,-0.01010489,0.,0.00001890,-0.00397220,0.,0.26607140,0.,-0.1 2269648,-0.11134043,0.,-0.00588726,-0.00137270,-0.00763533,-0.00842272 ,0.00466261,0.00763533,-0.00842272,0.00466261,0.,0.00397220,0.00651745 ,0.,0.14145699,0.09687045\\0.,0.,0.00006243,0.,0.,-0.00004790,-0.00000 857,0.,0.00001751,0.00000857,0.,0.00001751,0.,-0.00008182,-0.00002478, 0.,0.00008182,-0.00002478\\\@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 1 minutes 8.9 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 26 09:00:00 2019.