Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402250/Gau-29405.inp" -scrdir="/scratch/webmo-13362/402250/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29406. 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 (ax,ax) -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Cl 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 9 0 2.177841 0.000000 0.000000 4 9 0 -2.177841 0.000000 0.000000 5 17 0 0.000000 1.793174 -1.035289 6 17 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 F 2.177841 3.005044 0.000000 4 F 2.177841 3.005044 4.355682 0.000000 5 Cl 2.070579 3.586348 3.005044 3.005044 0.000000 6 Cl 2.070579 3.586348 3.005044 3.005044 3.586348 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 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 0.000000 2 17 0 0.000000 2.070579 0.000000 3 9 0 0.000000 0.000000 2.177841 4 9 0 0.000000 0.000000 -2.177841 5 17 0 1.793174 -1.035289 0.000000 6 17 0 -1.793174 -1.035289 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2475374 1.2475374 1.1236499 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 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 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 26 symmetry adapted basis functions of B1 symmetry. There are 24 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 560.5419801558 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 7.39D-03 NBF= 45 11 26 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 26 24 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') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (E") (E") (A2') Virtual (A1') (A2") (E') (E') (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (E') (E') (E") (E") (A1') (A1') (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (A2") (E") (E") (E') (E') (E") (E") (E') (E') (A2") (A1') (A1') (A1') (A2") (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=20276800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -1921.54612913 A.U. after 17 cycles NFock= 17 Conv=0.18D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (A2") (E') (E') (E') (E') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2") (A2') (E") (E") (E') (E') (A1') (E') (E') (A1') (A2') (E") (E") (A1") (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A1') (A2") (E") (E") (E") (E") (E') (E') (E') (E') (A2") (A1') (A1') (A1') (A2") (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.62330-101.62330-101.62330 -77.35861 -24.64816 Alpha occ. eigenvalues -- -24.64816 -9.54085 -9.54085 -9.54084 -7.30534 Alpha occ. eigenvalues -- -7.30534 -7.30532 -7.29498 -7.29497 -7.29497 Alpha occ. eigenvalues -- -7.29376 -7.29376 -7.29376 -6.80114 -4.96467 Alpha occ. eigenvalues -- -4.96467 -4.96317 -1.08089 -1.07765 -0.94071 Alpha occ. eigenvalues -- -0.89763 -0.89763 -0.67210 -0.51724 -0.51724 Alpha occ. eigenvalues -- -0.46632 -0.40741 -0.40741 -0.39876 -0.39876 Alpha occ. eigenvalues -- -0.38165 -0.36311 -0.35650 -0.34184 -0.34184 Alpha occ. eigenvalues -- -0.33377 -0.33377 Alpha virt. eigenvalues -- -0.19331 -0.09960 -0.07029 -0.07029 0.21432 Alpha virt. eigenvalues -- 0.21432 0.24219 0.32653 0.32653 0.33332 Alpha virt. eigenvalues -- 0.33603 0.39247 0.39247 0.42013 0.42013 Alpha virt. eigenvalues -- 0.45154 0.47909 0.50423 0.50423 0.52954 Alpha virt. eigenvalues -- 0.52954 0.54383 0.63217 0.63217 0.64354 Alpha virt. eigenvalues -- 0.77349 0.79876 0.79876 0.79914 0.80065 Alpha virt. eigenvalues -- 0.80065 0.80687 0.86388 0.86388 0.88639 Alpha virt. eigenvalues -- 0.95006 0.95006 1.06489 1.17572 1.17572 Alpha virt. eigenvalues -- 1.21519 1.27249 1.27249 1.28728 1.32813 Alpha virt. eigenvalues -- 1.32813 1.66218 1.72427 1.89511 1.89511 Alpha virt. eigenvalues -- 1.90905 1.90905 1.90998 1.90998 1.92099 Alpha virt. eigenvalues -- 1.92099 1.93956 2.06195 3.23762 3.74153 Alpha virt. eigenvalues -- 3.97589 4.17778 4.17778 4.23075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.425475 0.153550 0.182163 0.182163 0.153550 0.153550 2 Cl 0.153550 16.927746 -0.020995 -0.020995 -0.025135 -0.025135 3 F 0.182163 -0.020995 9.272035 0.000006 -0.020995 -0.020995 4 F 0.182163 -0.020995 0.000006 9.272035 -0.020995 -0.020995 5 Cl 0.153550 -0.025135 -0.020995 -0.020995 16.927746 -0.025135 6 Cl 0.153550 -0.025135 -0.020995 -0.020995 -0.025135 16.927746 Mulliken charges: 1 1 P 0.749549 2 Cl 0.010963 3 F -0.391219 4 F -0.391219 5 Cl 0.010963 6 Cl 0.010963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.749549 2 Cl 0.010963 3 F -0.391219 4 F -0.391219 5 Cl 0.010963 6 Cl 0.010963 Electronic spatial extent (au): = 1221.0375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4447 YY= -54.4447 ZZ= -73.1490 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2348 YY= 6.2348 ZZ= -12.4696 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 7.9800 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.9800 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.4303 YYYY= -484.4303 ZZZZ= -392.9687 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -161.4768 XXZZ= -146.8805 YYZZ= -146.8805 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.605419801558D+02 E-N=-5.687165256096D+03 KE= 1.914174702471D+03 Symmetry A1 KE= 1.150842775954D+03 Symmetry A2 KE= 5.224647500008D+01 Symmetry B1 KE= 4.963655856800D+02 Symmetry B2 KE= 2.147198658370D+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 -0.000000001 2 17 0.000000000 0.000000001 -0.024548122 3 9 -0.083792252 0.000000000 0.000000000 4 9 0.083792252 0.000000000 0.000000000 5 17 0.000000000 -0.021259298 0.012274060 6 17 0.000000000 0.021259297 0.012274062 ------------------------------------------------------------------- Cartesian Forces: Max 0.083792252 RMS 0.029674263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083792252 RMS 0.026251388 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 --- 0.04472 0.06671 0.09259 0.09940 0.09940 Eigenvalues --- 0.10337 0.18693 0.25000 0.25000 0.27617 Eigenvalues --- 0.27617 0.27617 RFO step: Lambda=-8.23185306D-02 EMin= 4.47195082D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.06002962 RMS(Int)= 0.00256791 Iteration 2 RMS(Cart)= 0.00256791 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.32D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91283 -0.02455 0.00000 -0.03099 -0.03099 3.88183 R2 4.11552 -0.08379 0.00000 -0.20871 -0.20871 3.90681 R3 4.11552 -0.08379 0.00000 -0.20871 -0.20871 3.90681 R4 3.91283 -0.02455 0.00000 -0.03099 -0.03099 3.88183 R5 3.91283 -0.02455 0.00000 -0.03099 -0.03099 3.88183 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.083792 0.000450 NO RMS Force 0.026251 0.000300 NO Maximum Displacement 0.208708 0.001800 NO RMS Displacement 0.062554 0.001200 NO Predicted change in Energy=-3.253112D-02 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 2.054178 3 9 0 2.067397 0.000000 0.000000 4 9 0 -2.067397 0.000000 0.000000 5 17 0 0.000000 1.778970 -1.027089 6 17 0 0.000000 -1.778970 -1.027089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.054178 0.000000 3 F 2.067397 2.914409 0.000000 4 F 2.067397 2.914409 4.134795 0.000000 5 Cl 2.054178 3.557940 2.914409 2.914409 0.000000 6 Cl 2.054178 3.557940 2.914409 2.914409 3.557940 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 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 0.000000 2 17 0 0.000000 2.054178 0.000000 3 9 0 0.000000 0.000000 2.067397 4 9 0 0.000000 0.000000 -2.067397 5 17 0 1.778970 -1.027089 0.000000 6 17 0 -1.778970 -1.027089 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3169909 1.3169909 1.1416645 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 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 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 26 symmetry adapted basis functions of B1 symmetry. There are 24 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 572.1821822192 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 6.56D-03 NBF= 45 11 26 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 26 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/402250/Gau-29406.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') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20276800. 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) = -1921.58363981 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0038 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 0.000000000 2 17 0.000000000 0.000000001 -0.018463016 3 9 -0.085664098 0.000000000 0.000000000 4 9 0.085664098 0.000000000 0.000000000 5 17 0.000000000 -0.015989441 0.009231507 6 17 0.000000000 0.015989441 0.009231509 ------------------------------------------------------------------- Cartesian Forces: Max 0.085664098 RMS 0.029532773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085664098 RMS 0.026126219 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= -3.75D-02 DEPred=-3.25D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.15D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.28876 0.00217 0.04472 0.06671 0.09259 Eigenvalues --- 0.09940 0.10337 0.18693 0.25000 0.25000 Eigenvalues --- 0.27617 0.27617 RFO step: Lambda=-2.88905070D-01 EMin=-2.88755234D-01 I= 1 Eig= -2.89D-01 Dot1= 3.56D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.56D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.40D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.08144333 RMS(Int)= 0.04708550 Iteration 2 RMS(Cart)= 0.04708550 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.31D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88183 -0.01846 0.00000 0.33037 0.33037 4.21221 R2 3.90681 -0.08566 0.00000 -0.12759 -0.12759 3.77922 R3 3.90681 -0.08566 0.00000 -0.12759 -0.12759 3.77922 R4 3.88183 -0.01846 0.00000 0.33037 0.33037 4.21221 R5 3.88183 -0.01846 0.00000 0.33037 0.33037 4.21221 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.085664 0.000450 NO RMS Force 0.026126 0.000300 NO Maximum Displacement 0.330374 0.001800 NO RMS Displacement 0.125109 0.001200 NO Predicted change in Energy=-5.553693D-02 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 2.229004 3 9 0 1.999879 0.000000 0.000000 4 9 0 -1.999879 0.000000 0.000000 5 17 0 0.000000 1.930374 -1.114502 6 17 0 0.000000 -1.930374 -1.114502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.229004 0.000000 3 F 1.999879 2.994658 0.000000 4 F 1.999879 2.994658 3.999757 0.000000 5 Cl 2.229004 3.860748 2.994658 2.994658 0.000000 6 Cl 2.229004 3.860748 2.994658 2.994658 3.860748 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 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 0.000000 2 17 0 0.000000 2.229004 0.000000 3 9 0 0.000000 0.000000 1.999879 4 9 0 0.000000 0.000000 -1.999879 5 17 0 1.930374 -1.114502 0.000000 6 17 0 -1.930374 -1.114502 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2249214 1.2249214 0.9696005 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 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 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 26 symmetry adapted basis functions of B1 symmetry. There are 24 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 544.8280364335 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 8.23D-03 NBF= 45 11 26 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 26 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/402250/Gau-29406.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') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20276800. 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) = -1921.56935150 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0041 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 0.000000000 2 17 0.000000000 0.000000002 -0.050094890 3 9 -0.088733503 0.000000000 0.000000000 4 9 0.088733503 0.000000000 0.000000000 5 17 0.000000000 -0.043383448 0.025047443 6 17 0.000000000 0.043383446 0.025047447 ------------------------------------------------------------------- Cartesian Forces: Max 0.088733503 RMS 0.035959671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088733503 RMS 0.031811786 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 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92223. Iteration 1 RMS(Cart)= 0.08013366 RMS(Int)= 0.03780679 Iteration 2 RMS(Cart)= 0.03780679 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.90D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21221 -0.05009 -0.30468 0.00000 -0.30468 3.90753 R2 3.77922 -0.08873 0.11767 0.00000 0.11767 3.89689 R3 3.77922 -0.08873 0.11767 0.00000 0.11767 3.89689 R4 4.21221 -0.05009 -0.30468 0.00000 -0.30468 3.90753 R5 4.21221 -0.05009 -0.30468 0.00000 -0.30468 3.90753 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.088734 0.000450 NO RMS Force 0.031812 0.000300 NO Maximum Displacement 0.304682 0.001800 NO RMS Displacement 0.115380 0.001200 NO Predicted change in Energy=-2.380926D-03 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 2.067773 3 9 0 2.062147 0.000000 0.000000 4 9 0 -2.062147 0.000000 0.000000 5 17 0 0.000000 1.790744 -1.033886 6 17 0 0.000000 -1.790744 -1.033886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.067773 0.000000 3 F 2.062147 2.920297 0.000000 4 F 2.062147 2.920297 4.124294 0.000000 5 Cl 2.067773 3.581488 2.920297 2.920297 0.000000 6 Cl 2.067773 3.581488 2.920297 2.920297 3.581488 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 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 0.000000 2 17 0 0.000000 2.067773 0.000000 3 9 0 0.000000 0.000000 2.062147 4 9 0 0.000000 0.000000 -2.062147 5 17 0 1.790744 -1.033887 0.000000 6 17 0 -1.790744 -1.033887 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3097700 1.3097700 1.1267012 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 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 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 26 symmetry adapted basis functions of B1 symmetry. There are 24 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 569.9048881803 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 6.73D-03 NBF= 45 11 26 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 26 24 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/402250/Gau-29406.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A2") (A1') (E') (E') (E') (E') (E") (E") (E') (E') (A2") (E") (E") (A2') (A1') (E') (E') (A2") (A1') (A1') (A1') (E') (E') (E') (E') (E") (E") (A2") (A2') (A2") (E') (E') (A1') (E') (E') (A1') (A1') (A1') (E') (E') (A2") Virtual (A1') (A2") (A1') (E') (E') (E') (E') (E") (E") (E') (E') (A2") (E") (E") (A2') (A1') (E') (E') (A2") (A1') (A1') (A1') (E') (E') (E') (E') (E") (E") (A2") (A2') (A2") (E') (E') (A1') (E') (E') (A1') (A1') (A1') (E') (E') (A2") (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=20276800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. DSYEVD-2 returned Info= 213 IAlg= 4 N= 106 NDim= 106 NE2= 276876 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1921.58377456 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0038 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 0.000000000 2 17 0.000000000 0.000000001 -0.022204499 3 9 -0.086039741 0.000000000 0.000000000 4 9 0.086039741 0.000000000 0.000000000 5 17 0.000000000 -0.019229661 0.011102249 6 17 0.000000000 0.019229660 0.011102250 ------------------------------------------------------------------- Cartesian Forces: Max 0.086039741 RMS 0.030078410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086039741 RMS 0.026608917 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 1 3 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01719 0.04472 0.06671 0.09259 0.09940 Eigenvalues --- 0.10337 0.14798 0.18693 0.25000 0.25000 Eigenvalues --- 0.27617 0.27617 RFO step: Lambda=-1.32081469D-01 EMin=-1.71918234D-02 Quartic linear search produced a step of -0.01476. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.06018622 RMS(Int)= 0.04551188 Iteration 2 RMS(Cart)= 0.04551188 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.63D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90753 -0.02220 -0.00038 -0.03286 -0.03324 3.87428 R2 3.89689 -0.08604 0.00015 -0.35448 -0.35434 3.54255 R3 3.89689 -0.08604 0.00015 -0.35448 -0.35434 3.54255 R4 3.90753 -0.02220 -0.00038 -0.03286 -0.03324 3.87428 R5 3.90753 -0.02220 -0.00038 -0.03286 -0.03324 3.87428 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.086040 0.000450 NO RMS Force 0.026609 0.000300 NO Maximum Displacement 0.354338 0.001800 NO RMS Displacement 0.105176 0.001200 NO Predicted change in Energy=-6.487872D-02 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 2.050183 3 9 0 1.874639 0.000000 0.000000 4 9 0 -1.874639 0.000000 0.000000 5 17 0 0.000000 1.775511 -1.025091 6 17 0 0.000000 -1.775511 -1.025091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.050183 0.000000 3 F 1.874639 2.778043 0.000000 4 F 1.874639 2.778043 3.749278 0.000000 5 Cl 2.050183 3.551021 2.778043 2.778043 0.000000 6 Cl 2.050183 3.551021 2.778043 2.778043 3.551021 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 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 0.000000 2 17 0 0.000000 2.050183 0.000000 3 9 0 0.000000 0.000000 1.874639 4 9 0 0.000000 0.000000 -1.874639 5 17 0 1.775511 -1.025092 0.000000 6 17 0 -1.775511 -1.025092 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4276025 1.4276025 1.1461177 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 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 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 26 symmetry adapted basis functions of B1 symmetry. There are 24 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 589.1715278338 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 5.70D-03 NBF= 45 11 26 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 26 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/402250/Gau-29406.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') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (A2') (A2") (E') (E') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20276800. 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) = -1921.64443471 A.U. after 13 cycles NFock= 13 Conv=0.18D-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 0.000000000 2 17 0.000000000 0.000000001 -0.012304346 3 9 -0.076613666 0.000000000 0.000000000 4 9 0.076613666 0.000000000 0.000000000 5 17 0.000000000 -0.010655876 0.006152173 6 17 0.000000000 0.010655876 0.006152173 ------------------------------------------------------------------- Cartesian Forces: Max 0.076613666 RMS 0.026027228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076613666 RMS 0.023025032 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 2 4 5 DE= -6.07D-02 DEPred=-6.49D-02 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 8.4853D-01 1.5132D+00 Trust test= 9.35D-01 RLast= 5.04D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02329 0.04472 0.06671 0.09259 0.09940 Eigenvalues --- 0.10337 0.16842 0.18693 0.25000 0.25000 Eigenvalues --- 0.27617 0.27617 RFO step: Lambda=-1.24134893D-03 EMin= 2.32946059D-02 Quartic linear search produced a step of 1.39477. Iteration 1 RMS(Cart)= 0.05898590 RMS(Int)= 0.10870514 Iteration 2 RMS(Cart)= 0.05897678 RMS(Int)= 0.04972836 Iteration 3 RMS(Cart)= 0.04972836 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87428 -0.01230 -0.04636 0.04923 0.00287 3.87716 R2 3.54255 -0.07661 -0.49422 -0.07442 -0.56864 2.97392 R3 3.54255 -0.07661 -0.49422 -0.07442 -0.56864 2.97392 R4 3.87428 -0.01230 -0.04636 0.04923 0.00287 3.87716 R5 3.87428 -0.01230 -0.04636 0.04923 0.00287 3.87716 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.076614 0.000450 NO RMS Force 0.023025 0.000300 NO Maximum Displacement 0.568637 0.001800 NO RMS Displacement 0.167685 0.001200 NO Predicted change in Energy=-7.904035D-02 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 2.051703 3 9 0 1.573729 0.000000 0.000000 4 9 0 -1.573729 0.000000 0.000000 5 17 0 0.000000 1.776827 -1.025851 6 17 0 0.000000 -1.776826 -1.025851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.051703 0.000000 3 F 1.573729 2.585751 0.000000 4 F 1.573729 2.585751 3.147459 0.000000 5 Cl 2.051703 3.553653 2.585751 2.585751 0.000000 6 Cl 2.051703 3.553653 2.585751 2.585751 3.553653 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 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 0.000000 2 17 0 0.000000 2.051703 0.000000 3 9 0 0.000000 0.000000 1.573729 4 9 0 0.000000 0.000000 -1.573729 5 17 0 1.776827 -1.025851 0.000000 6 17 0 -1.776827 -1.025851 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6048618 1.6048618 1.1444208 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 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 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 26 symmetry adapted basis functions of B1 symmetry. There are 24 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 618.6928340585 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 4.29D-03 NBF= 45 11 26 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 26 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/402250/Gau-29406.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') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (E') (E') (A2') (A2") (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20276800. 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) = -1921.68856311 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0034 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 0.000000000 2 17 0.000000000 0.000000000 0.002141489 3 9 0.029192855 0.000000000 0.000000000 4 9 -0.029192855 0.000000000 0.000000000 5 17 0.000000000 0.001854584 -0.001070744 6 17 0.000000000 -0.001854584 -0.001070745 ------------------------------------------------------------------- Cartesian Forces: Max 0.029192855 RMS 0.009770146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029192855 RMS 0.008643176 Search for a local minimum. Step number 6 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.41D-02 DEPred=-7.90D-02 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 8.04D-01 DXNew= 1.4270D+00 2.4126D+00 Trust test= 5.58D-01 RLast= 8.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04472 0.06671 0.09259 0.09940 0.10337 Eigenvalues --- 0.14119 0.18693 0.20917 0.25000 0.25000 Eigenvalues --- 0.27617 0.27617 RFO step: Lambda= 0.00000000D+00 EMin= 4.47195082D-02 Quartic linear search produced a step of -0.15294. Iteration 1 RMS(Cart)= 0.02564664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.86D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87716 0.00214 -0.00044 -0.00001 -0.00045 3.87670 R2 2.97392 0.02919 0.08697 0.00000 0.08697 3.06089 R3 2.97392 0.02919 0.08697 0.00000 0.08697 3.06089 R4 3.87716 0.00214 -0.00044 -0.00001 -0.00045 3.87670 R5 3.87716 0.00214 -0.00044 -0.00001 -0.00045 3.87670 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.029193 0.000450 NO RMS Force 0.008643 0.000300 NO Maximum Displacement 0.086970 0.001800 NO RMS Displacement 0.025647 0.001200 NO Predicted change in Energy=-3.669052D-03 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 2.051463 3 9 0 1.619752 0.000000 0.000000 4 9 0 -1.619752 0.000000 0.000000 5 17 0 0.000000 1.776619 -1.025731 6 17 0 0.000000 -1.776619 -1.025731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.051463 0.000000 3 F 1.619752 2.613828 0.000000 4 F 1.619752 2.613828 3.239504 0.000000 5 Cl 2.051463 3.553238 2.613828 2.613828 0.000000 6 Cl 2.051463 3.553238 2.613828 2.613828 3.553238 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 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 0.000000 2 17 0 0.000000 2.051463 0.000000 3 9 0 0.000000 0.000000 1.619752 4 9 0 0.000000 0.000000 -1.619752 5 17 0 1.776619 -1.025731 0.000000 6 17 0 -1.776619 -1.025731 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5771511 1.5771511 1.1446882 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 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 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 26 symmetry adapted basis functions of B1 symmetry. There are 24 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 613.7463203359 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 4.58D-03 NBF= 45 11 26 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 26 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/402250/Gau-29406.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') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (A2') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20276800. 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) = -1921.69091694 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 0.000000000 2 17 0.000000000 0.000000000 -0.000799115 3 9 -0.000855462 0.000000000 0.000000000 4 9 0.000855462 0.000000000 0.000000000 5 17 0.000000000 -0.000692054 0.000399557 6 17 0.000000000 0.000692054 0.000399558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855462 RMS 0.000433294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855462 RMS 0.000383314 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 6 7 DE= -2.35D-03 DEPred=-3.67D-03 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.4000D+00 3.6899D-01 Trust test= 6.42D-01 RLast= 1.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04472 0.06671 0.09259 0.09940 0.10337 Eigenvalues --- 0.15444 0.18693 0.25000 0.25000 0.27617 Eigenvalues --- 0.27617 0.35519 RFO step: Lambda=-9.35883038D-06 EMin= 4.47195082D-02 Quartic linear search produced a step of -0.03213. Iteration 1 RMS(Cart)= 0.00171674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.35D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87670 -0.00080 0.00001 -0.00443 -0.00442 3.87228 R2 3.06089 -0.00086 -0.00279 0.00065 -0.00214 3.05874 R3 3.06089 -0.00086 -0.00279 0.00065 -0.00214 3.05874 R4 3.87670 -0.00080 0.00001 -0.00443 -0.00442 3.87228 R5 3.87670 -0.00080 0.00001 -0.00443 -0.00442 3.87228 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.004420 0.001800 NO RMS Displacement 0.001717 0.001200 NO Predicted change in Energy=-6.887996D-06 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 2.049124 3 9 0 1.618618 0.000000 0.000000 4 9 0 -1.618618 0.000000 0.000000 5 17 0 0.000000 1.774594 -1.024562 6 17 0 0.000000 -1.774594 -1.024562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.049124 0.000000 3 F 1.618618 2.611290 0.000000 4 F 1.618618 2.611290 3.237235 0.000000 5 Cl 2.049124 3.549187 2.611290 2.611290 0.000000 6 Cl 2.049124 3.549187 2.611290 2.611290 3.549187 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 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 0.000000 2 17 0 0.000000 2.049124 0.000000 3 9 0 0.000000 0.000000 1.618618 4 9 0 0.000000 0.000000 -1.618618 5 17 0 1.774594 -1.024562 0.000000 6 17 0 -1.774594 -1.024562 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5803202 1.5803202 1.1473026 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 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 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 26 symmetry adapted basis functions of B1 symmetry. There are 24 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 614.3706530352 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 4.57D-03 NBF= 45 11 26 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 26 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/402250/Gau-29406.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') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (A2') (E") (E") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=20276800. 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) = -1921.69092319 A.U. after 7 cycles NFock= 7 Conv=0.59D-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 0.000000000 2 17 0.000000000 0.000000000 0.000130157 3 9 0.000018506 0.000000000 0.000000000 4 9 -0.000018506 0.000000000 0.000000000 5 17 0.000000000 0.000112720 -0.000065079 6 17 0.000000000 -0.000112720 -0.000065079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130157 RMS 0.000053493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130157 RMS 0.000047323 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 6 7 8 DE= -6.24D-06 DEPred=-6.89D-06 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 8.23D-03 DXNew= 2.4000D+00 2.4700D-02 Trust test= 9.06D-01 RLast= 8.23D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.04472 0.06671 0.09259 0.09940 0.10337 Eigenvalues --- 0.18545 0.18693 0.25000 0.25000 0.27617 Eigenvalues --- 0.27617 0.32564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.15359667D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88766 0.11234 Iteration 1 RMS(Cart)= 0.00024238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.70D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87228 0.00013 0.00050 0.00017 0.00067 3.87295 R2 3.05874 0.00002 0.00024 -0.00028 -0.00004 3.05871 R3 3.05874 0.00002 0.00024 -0.00028 -0.00004 3.05871 R4 3.87228 0.00013 0.00050 0.00017 0.00067 3.87295 R5 3.87228 0.00013 0.00050 0.00017 0.00067 3.87295 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000670 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-1.302179D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0491 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.6186 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6186 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0491 -DE/DX = 0.0001 ! ! R5 R(1,6) 2.0491 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.0 -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 0.000000 2 17 0 0.000000 0.000000 2.049124 3 9 0 1.618618 0.000000 0.000000 4 9 0 -1.618618 0.000000 0.000000 5 17 0 0.000000 1.774594 -1.024562 6 17 0 0.000000 -1.774594 -1.024562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.049124 0.000000 3 F 1.618618 2.611290 0.000000 4 F 1.618618 2.611290 3.237235 0.000000 5 Cl 2.049124 3.549187 2.611290 2.611290 0.000000 6 Cl 2.049124 3.549187 2.611290 2.611290 3.549187 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 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 0.000000 2 17 0 0.000000 2.049124 0.000000 3 9 0 0.000000 0.000000 1.618618 4 9 0 0.000000 0.000000 -1.618618 5 17 0 1.774594 -1.024562 0.000000 6 17 0 -1.774594 -1.024562 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5803202 1.5803202 1.1473026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (A2') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A2") (E") (E") (A2') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A2") (E") (E") (A2") (A1') (A1') (A1') (E') (E') (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.58396-101.58396-101.58396 -77.34945 -24.72755 Alpha occ. eigenvalues -- -24.72755 -9.50378 -9.50378 -9.50377 -7.26713 Alpha occ. eigenvalues -- -7.26713 -7.26710 -7.25850 -7.25849 -7.25849 Alpha occ. eigenvalues -- -7.25681 -7.25681 -7.25681 -6.78902 -4.95287 Alpha occ. eigenvalues -- -4.95287 -4.95217 -1.24338 -1.22712 -0.90541 Alpha occ. eigenvalues -- -0.87486 -0.87486 -0.66911 -0.56842 -0.53444 Alpha occ. eigenvalues -- -0.53444 -0.47906 -0.47906 -0.44225 -0.40700 Alpha occ. eigenvalues -- -0.40700 -0.38223 -0.38223 -0.36310 -0.35535 Alpha occ. eigenvalues -- -0.34437 -0.34437 Alpha virt. eigenvalues -- -0.09700 -0.02844 -0.02844 0.12185 0.21775 Alpha virt. eigenvalues -- 0.21775 0.23895 0.34408 0.34408 0.35117 Alpha virt. eigenvalues -- 0.38296 0.43525 0.43525 0.44636 0.44636 Alpha virt. eigenvalues -- 0.47492 0.49243 0.49243 0.49884 0.54626 Alpha virt. eigenvalues -- 0.54626 0.63118 0.66422 0.66422 0.78594 Alpha virt. eigenvalues -- 0.80359 0.82432 0.82432 0.82638 0.82638 Alpha virt. eigenvalues -- 0.82695 0.85188 0.88398 0.88398 0.92969 Alpha virt. eigenvalues -- 0.98366 0.98366 1.18159 1.21247 1.21247 Alpha virt. eigenvalues -- 1.27754 1.27754 1.29210 1.29897 1.34798 Alpha virt. eigenvalues -- 1.34798 1.67002 1.80457 1.80457 1.83016 Alpha virt. eigenvalues -- 1.83016 1.86721 1.86721 1.89404 2.06054 Alpha virt. eigenvalues -- 2.06054 2.54961 2.78116 3.53919 3.94392 Alpha virt. eigenvalues -- 4.22597 4.22597 4.27206 4.85523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.803715 0.267175 0.236495 0.236495 0.267175 0.267175 2 Cl 0.267175 16.984300 -0.042668 -0.042668 -0.038848 -0.038848 3 F 0.236495 -0.042668 9.219323 0.000409 -0.042668 -0.042668 4 F 0.236495 -0.042668 0.000409 9.219323 -0.042668 -0.042668 5 Cl 0.267175 -0.038848 -0.042668 -0.042668 16.984300 -0.038848 6 Cl 0.267175 -0.038848 -0.042668 -0.042668 -0.038848 16.984300 Mulliken charges: 1 1 P 0.921770 2 Cl -0.088442 3 F -0.328222 4 F -0.328222 5 Cl -0.088442 6 Cl -0.088442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.921770 2 Cl -0.088442 3 F -0.328222 4 F -0.328222 5 Cl -0.088442 6 Cl -0.088442 Electronic spatial extent (au): = 1066.8304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2040 YY= -58.2040 ZZ= -63.4236 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7399 YY= 1.7399 ZZ= -3.4797 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.6324 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.6324 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -501.4844 YYYY= -501.4844 ZZZZ= -216.3872 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -167.1615 XXZZ= -124.8286 YYZZ= -124.8286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.143706530352D+02 E-N=-5.795421758009D+03 KE= 1.915081745786D+03 Symmetry A1 KE= 1.151276125688D+03 Symmetry A2 KE= 5.214283295001D+01 Symmetry B1 KE= 4.963404234835D+02 Symmetry B2 KE= 2.153223636646D+02 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: P Cl,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 Cl,1,B4,2,A3,3,D2,0 Cl,1,B5,2,A4,3,D3,0 Variables: B1=2.04912422 B2=1.61861775 B3=1.61861775 B4=2.04912422 B5=2.04912422 A1=90. A2=90. A3=120. A4=120. D1=180. D2=-90. D3=90. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\Cl3F2P1\ZDANOVSKAIA\26-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\PCl3F2 (ax,ax)\\0 ,1\P,0.,0.,0.0000002027\Cl,0.,-0.000000089,2.0491244238\F,1.6186177476 ,0.,0.0000002027\F,-1.6186177476,0.,0.0000002027\Cl,0.,1.7745936754,-1 .0245618308\Cl,0.,-1.7745935865,-1.0245619849\\Version=EM64L-G09RevD.0 1\State=1-A1'\HF=-1921.6909232\RMSD=5.877e-09\RMSF=5.349e-05\Dipole=0. ,0.,0.\Quadrupole=-2.5870859,1.2935429,1.2935429,0.,0.,0.\PG=D03H [O(P 1),C3(F1.F1),3C2(Cl1)]\\@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 2 minutes 44.6 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 26 08:58:27 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-13362/402250/Gau-29406.chk" -------------- PCl3F2 (ax,ax) -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.,0.0000002027 Cl,0,0.,-0.000000089,2.0491244238 F,0,1.6186177476,0.,0.0000002027 F,0,-1.6186177476,0.,0.0000002027 Cl,0,0.,1.7745936754,-1.0245618308 Cl,0,0.,-1.7745935865,-1.0245619849 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0491 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6186 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6186 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.0491 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.0491 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 120.0 calculate D2E/DX2 analytically ! ! A10 L(3,1,4,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 90.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 90.0 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 0.000000 2 17 0 0.000000 0.000000 2.049124 3 9 0 1.618618 0.000000 0.000000 4 9 0 -1.618618 0.000000 0.000000 5 17 0 0.000000 1.774594 -1.024562 6 17 0 0.000000 -1.774594 -1.024562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.049124 0.000000 3 F 1.618618 2.611290 0.000000 4 F 1.618618 2.611290 3.237235 0.000000 5 Cl 2.049124 3.549187 2.611290 2.611290 0.000000 6 Cl 2.049124 3.549187 2.611290 2.611290 3.549187 6 6 Cl 0.000000 Stoichiometry Cl3F2P Framework group D3H[O(P),C3(F.F),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 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 0.000000 2 17 0 0.000000 2.049124 0.000000 3 9 0 0.000000 0.000000 1.618618 4 9 0 0.000000 0.000000 -1.618618 5 17 0 1.774594 -1.024562 0.000000 6 17 0 -1.774594 -1.024562 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5803202 1.5803202 1.1473026 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 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 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 26 symmetry adapted basis functions of B1 symmetry. There are 24 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 614.3706530352 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 4.57D-03 NBF= 45 11 26 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 45 11 26 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/402250/Gau-29406.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') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (A2') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A2") (E") (E") (A2') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A2") (E") (E") (A2") (A1') (A1') (A1') (E') (E') (A1') (A2") Keep R1 ints in memory in symmetry-blocked form, NReq=20276800. 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) = -1921.69092319 A.U. after 1 cycles NFock= 1 Conv=0.15D-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=20224835. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.24D-14 8.33D-09 XBig12= 4.96D+01 3.36D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.24D-14 8.33D-09 XBig12= 6.10D+00 6.58D-01. 12 vectors produced by pass 2 Test12= 2.24D-14 8.33D-09 XBig12= 2.82D-01 1.41D-01. 12 vectors produced by pass 3 Test12= 2.24D-14 8.33D-09 XBig12= 1.03D-02 2.69D-02. 12 vectors produced by pass 4 Test12= 2.24D-14 8.33D-09 XBig12= 2.50D-04 5.30D-03. 12 vectors produced by pass 5 Test12= 2.24D-14 8.33D-09 XBig12= 1.42D-06 3.68D-04. 12 vectors produced by pass 6 Test12= 2.24D-14 8.33D-09 XBig12= 3.38D-09 1.69D-05. 5 vectors produced by pass 7 Test12= 2.24D-14 8.33D-09 XBig12= 6.92D-12 9.67D-07. 2 vectors produced by pass 8 Test12= 2.24D-14 8.33D-09 XBig12= 1.18D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 91 with 12 vectors. Isotropic polarizability for W= 0.000000 51.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A2") (A2') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A2") (E") (E") (A2') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A1") (A1') (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A2") (E") (E") (A2") (A1') (A1') (A1') (E') (E') (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.58396-101.58396-101.58396 -77.34945 -24.72755 Alpha occ. eigenvalues -- -24.72755 -9.50378 -9.50378 -9.50377 -7.26713 Alpha occ. eigenvalues -- -7.26713 -7.26710 -7.25850 -7.25849 -7.25849 Alpha occ. eigenvalues -- -7.25681 -7.25681 -7.25681 -6.78902 -4.95287 Alpha occ. eigenvalues -- -4.95287 -4.95217 -1.24338 -1.22712 -0.90541 Alpha occ. eigenvalues -- -0.87486 -0.87486 -0.66911 -0.56842 -0.53444 Alpha occ. eigenvalues -- -0.53444 -0.47906 -0.47906 -0.44225 -0.40700 Alpha occ. eigenvalues -- -0.40700 -0.38223 -0.38223 -0.36310 -0.35535 Alpha occ. eigenvalues -- -0.34437 -0.34437 Alpha virt. eigenvalues -- -0.09700 -0.02844 -0.02844 0.12185 0.21775 Alpha virt. eigenvalues -- 0.21775 0.23895 0.34408 0.34408 0.35117 Alpha virt. eigenvalues -- 0.38296 0.43525 0.43525 0.44636 0.44636 Alpha virt. eigenvalues -- 0.47492 0.49243 0.49243 0.49884 0.54626 Alpha virt. eigenvalues -- 0.54626 0.63118 0.66422 0.66422 0.78594 Alpha virt. eigenvalues -- 0.80359 0.82432 0.82432 0.82638 0.82638 Alpha virt. eigenvalues -- 0.82695 0.85188 0.88398 0.88398 0.92969 Alpha virt. eigenvalues -- 0.98366 0.98366 1.18159 1.21247 1.21247 Alpha virt. eigenvalues -- 1.27754 1.27754 1.29210 1.29897 1.34798 Alpha virt. eigenvalues -- 1.34798 1.67002 1.80457 1.80457 1.83016 Alpha virt. eigenvalues -- 1.83016 1.86721 1.86721 1.89404 2.06054 Alpha virt. eigenvalues -- 2.06054 2.54961 2.78116 3.53919 3.94392 Alpha virt. eigenvalues -- 4.22597 4.22597 4.27206 4.85523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.803715 0.267175 0.236495 0.236495 0.267175 0.267175 2 Cl 0.267175 16.984300 -0.042668 -0.042668 -0.038848 -0.038848 3 F 0.236495 -0.042668 9.219323 0.000409 -0.042668 -0.042668 4 F 0.236495 -0.042668 0.000409 9.219323 -0.042668 -0.042668 5 Cl 0.267175 -0.038848 -0.042668 -0.042668 16.984300 -0.038848 6 Cl 0.267175 -0.038848 -0.042668 -0.042668 -0.038848 16.984300 Mulliken charges: 1 1 P 0.921770 2 Cl -0.088442 3 F -0.328222 4 F -0.328222 5 Cl -0.088442 6 Cl -0.088442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.921770 2 Cl -0.088442 3 F -0.328222 4 F -0.328222 5 Cl -0.088442 6 Cl -0.088442 APT charges: 1 1 P 2.606939 2 Cl -0.423566 3 F -0.668025 4 F -0.668025 5 Cl -0.423614 6 Cl -0.423614 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.606939 2 Cl -0.423566 3 F -0.668025 4 F -0.668025 5 Cl -0.423614 6 Cl -0.423614 Electronic spatial extent (au): = 1066.8304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2040 YY= -58.2040 ZZ= -63.4236 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7399 YY= 1.7399 ZZ= -3.4797 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.6324 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.6324 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -501.4844 YYYY= -501.4844 ZZZZ= -216.3872 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -167.1615 XXZZ= -124.8286 YYZZ= -124.8286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.143706530352D+02 E-N=-5.795421758667D+03 KE= 1.915081746363D+03 Symmetry A1 KE= 1.151276125947D+03 Symmetry A2 KE= 5.214283298299D+01 Symmetry B1 KE= 4.963404236356D+02 Symmetry B2 KE= 2.153223637973D+02 Exact polarizability: 59.551 0.000 59.560 0.000 0.000 33.881 Approx polarizability: 88.096 0.000 88.096 0.000 0.000 50.796 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 --- -16.8344 -16.8322 -6.5139 -0.0085 0.0169 0.1005 Low frequencies --- 110.3084 110.3152 315.9356 Diagonal vibrational polarizability: 24.7131172 24.7017688 8.9332005 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' A2" Frequencies -- 110.3084 110.3152 315.9356 Red. masses -- 29.5578 29.5576 26.6271 Frc consts -- 0.2119 0.2119 1.5659 IR Inten -- 0.3843 0.3848 4.9222 Atom AN X Y Z X Y Z X Y Z 1 15 -0.16 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.48 2 17 0.61 0.00 0.00 0.00 0.22 0.00 0.00 0.00 -0.32 3 9 -0.41 0.00 0.00 0.00 0.41 0.00 0.00 0.00 0.48 4 9 -0.41 0.00 0.00 0.00 0.41 0.00 0.00 0.00 0.48 5 17 -0.01 0.36 0.00 -0.36 -0.40 0.00 0.00 0.00 -0.32 6 17 -0.01 -0.36 0.00 0.36 -0.40 0.00 0.00 0.00 -0.32 4 5 6 E" E" A1' Frequencies -- 335.6112 335.6133 376.0480 Red. masses -- 22.1470 22.1470 34.3539 Frc consts -- 1.4697 1.4697 2.8623 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.57 0.00 3 9 0.63 0.00 0.00 0.00 0.63 0.00 0.00 0.00 -0.14 4 9 -0.63 0.00 0.00 0.00 -0.63 0.00 0.00 0.00 0.14 5 17 0.00 0.00 0.31 0.00 0.00 -0.18 0.49 -0.28 0.00 6 17 0.00 0.00 -0.31 0.00 0.00 -0.18 -0.49 -0.28 0.00 7 8 9 E' E' ?A Frequencies -- 386.6435 386.6449 606.8394 Red. masses -- 23.9510 23.9513 31.2266 Frc consts -- 2.1096 2.1096 6.7752 IR Inten -- 11.5947 11.5854 297.9821 Atom AN X Y Z X Y Z X Y Z 1 15 -0.16 0.00 0.00 0.00 0.16 0.00 0.88 0.00 0.00 2 17 0.10 0.00 0.00 0.00 0.43 0.00 -0.06 0.00 0.00 3 9 0.58 0.00 0.00 0.00 -0.58 0.00 -0.15 0.00 0.00 4 9 0.58 0.00 0.00 0.00 -0.58 0.00 -0.15 0.00 0.00 5 17 -0.30 0.23 0.00 -0.23 0.03 0.00 -0.28 0.12 0.00 6 17 -0.30 -0.23 0.00 0.23 0.03 0.00 -0.28 -0.12 0.00 10 11 12 ?A ?A A2" Frequencies -- 606.9094 657.2230 927.0953 Red. masses -- 31.2261 19.1850 24.1223 Frc consts -- 6.7767 4.8824 12.2157 IR Inten -- 297.9071 0.0000 242.9293 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.65 2 17 0.00 -0.35 0.00 0.00 0.06 0.00 0.00 0.00 0.00 3 9 0.00 -0.15 0.00 0.00 0.00 0.70 0.00 0.00 -0.53 4 9 0.00 -0.15 0.00 0.00 0.00 -0.70 0.00 0.00 -0.53 5 17 0.12 -0.13 0.00 0.05 -0.03 0.00 0.00 0.00 0.00 6 17 -0.12 -0.13 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 ------------------- - 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 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 173.87713 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1142.009846 1142.009846 1573.029800 X 1.000000 0.000000 0.000000 Y 0.000000 1.000000 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07584 0.07584 0.05506 Rotational constants (GHZ): 1.58032 1.58032 1.14730 Zero-point vibrational energy 30834.9 (Joules/Mol) 7.36971 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 158.71 158.72 454.56 482.87 482.87 (Kelvin) 541.05 556.29 556.30 873.11 873.21 945.60 1333.88 Zero-point correction= 0.011744 (Hartree/Particle) Thermal correction to Energy= 0.018633 Thermal correction to Enthalpy= 0.019578 Thermal correction to Gibbs Free Energy= -0.019232 Sum of electronic and zero-point Energies= -1921.679179 Sum of electronic and thermal Energies= -1921.672290 Sum of electronic and thermal Enthalpies= -1921.671346 Sum of electronic and thermal Free Energies= -1921.710155 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.693 22.626 81.681 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.367 Rotational 0.889 2.981 25.547 Vibrational 9.915 16.664 14.767 Vibration 1 0.606 1.941 3.263 Vibration 2 0.606 1.941 3.263 Vibration 3 0.703 1.643 1.331 Vibration 4 0.717 1.604 1.233 Vibration 5 0.717 1.604 1.233 Vibration 6 0.747 1.521 1.055 Vibration 7 0.755 1.499 1.013 Vibration 8 0.755 1.499 1.013 Vibration 9 0.966 1.017 0.438 Vibration 10 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.701415D+09 8.845975 20.368611 Total V=0 0.177012D+15 14.248004 32.807241 Vib (Bot) 0.910800D-04 -4.040577 -9.303773 Vib (Bot) 1 0.185660D+01 0.268718 0.618746 Vib (Bot) 2 0.185648D+01 0.268690 0.618683 Vib (Bot) 3 0.596441D+00 -0.224432 -0.516775 Vib (Bot) 4 0.554802D+00 -0.255862 -0.589144 Vib (Bot) 5 0.554798D+00 -0.255865 -0.589152 Vib (Bot) 6 0.482129D+00 -0.316837 -0.729544 Vib (Bot) 7 0.465445D+00 -0.332132 -0.764762 Vib (Bot) 8 0.465443D+00 -0.332134 -0.764766 Vib (Bot) 9 0.244329D+00 -0.612025 -1.409240 Vib (Bot) 10 0.244283D+00 -0.612107 -1.409428 Vib (V=0) 0.229854D+02 1.361452 3.134858 Vib (V=0) 1 0.242275D+01 0.384308 0.884902 Vib (V=0) 2 0.242263D+01 0.384288 0.884855 Vib (V=0) 3 0.127829D+01 0.106631 0.245527 Vib (V=0) 4 0.124686D+01 0.095819 0.220631 Vib (V=0) 5 0.124686D+01 0.095818 0.220629 Vib (V=0) 6 0.119458D+01 0.077217 0.177799 Vib (V=0) 7 0.118311D+01 0.073025 0.168146 Vib (V=0) 8 0.118311D+01 0.073024 0.168145 Vib (V=0) 9 0.105650D+01 0.023871 0.054965 Vib (V=0) 10 0.105648D+01 0.023863 0.054946 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.901195D+08 7.954819 18.316647 Rotational 0.854542D+05 4.931733 11.355736 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.000130147 3 9 0.000018507 0.000000000 0.000000000 4 9 -0.000018507 0.000000000 0.000000000 5 17 0.000000000 0.000112711 -0.000065073 6 17 0.000000000 -0.000112711 -0.000065073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130147 RMS 0.000053489 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130147 RMS 0.000047319 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 --- 0.04773 0.05512 0.05732 0.11698 0.12809 Eigenvalues --- 0.13971 0.18185 0.21512 0.24132 0.25674 Eigenvalues --- 0.31132 0.31957 Angle between quadratic step and forces= 10.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.40D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87228 0.00013 0.00000 0.00067 0.00067 3.87296 R2 3.05874 0.00002 0.00000 -0.00005 -0.00005 3.05869 R3 3.05874 0.00002 0.00000 -0.00005 -0.00005 3.05869 R4 3.87228 0.00013 0.00000 0.00067 0.00067 3.87296 R5 3.87228 0.00013 0.00000 0.00067 0.00067 3.87296 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-1.308223D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0491 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.6186 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6186 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0491 -DE/DX = 0.0001 ! ! R5 R(1,6) 2.0491 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\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 (ax,ax)\\0,1\P,0.,0.,0.0000002027\Cl,0.,-0.000000089,2.0 491244238\F,1.6186177476,0.,0.0000002027\F,-1.6186177476,0.,0.00000020 27\Cl,0.,1.7745936754,-1.0245618308\Cl,0.,-1.7745935865,-1.0245619849\ \Version=EM64L-G09RevD.01\State=1-A1'\HF=-1921.6909232\RMSD=1.496e-09\ RMSF=5.349e-05\ZeroPoint=0.0117444\Thermal=0.0186335\Dipole=0.,0.,0.\D ipoleDeriv=2.2656419,0.,0.,0.,2.7777916,0.,0.,0.,2.7773844,-0.150711,0 .,0.,0.,-0.2147879,0.,0.,0.,-0.9052004,-0.9068037,0.,-0.0000438,0.,-0. 5486484,0.,0.0000063,0.,-0.5486231,-0.9068037,0.,0.0000438,0.,-0.54864 84,0.,-0.0000063,0.,-0.5486231,-0.1506864,0.,0.,0.,-0.7327254,0.299037 5,0.,0.2990669,-0.3874299,-0.1506864,0.,0.,0.,-0.7327254,-0.2990376,0. ,-0.299067,-0.38743\Polar=33.8805738,0.,59.5511101,0.,0.,59.5598162\PG =D03H [O(P1),C3(F1.F1),3C2(Cl1)]\NImag=0\\0.58538330,0.,0.33504147,0., 0.,0.33514078,-0.02302862,0.,0.,0.04838779,0.,-0.03213899,0.,0.,0.0121 6736,0.,0.,-0.13022901,0.,0.,0.18612114,-0.25814622,0.,0.00001242,-0.0 1468439,0.,0.01669888,0.30414965,0.,-0.04577358,0.,0.,0.00923869,0.,0. ,0.06125711,0.00000197,0.,-0.04578289,0.02948592,0.,-0.02334193,-0.000 00288,0.,0.06125863,-0.25814622,0.,-0.00001242,-0.01468439,0.,-0.01669 888,-0.00195449,0.,0.00000132,0.30414965,0.,-0.04577358,0.,0.,0.009238 69,0.,0.,0.00567951,0.,0.,0.06125711,-0.00000197,0.,-0.04578289,-0.029 48592,0.,-0.02334193,-0.00000132,0.,0.00568007,0.00000288,0.,0.0612586 3,-0.02302987,0.,0.,0.00200481,0.,0.,-0.01468333,0.02553536,-0.0147430 6,-0.01468333,-0.02553536,0.01474306,0.04838779,0.,-0.10569209,0.04247 292,0.,0.00074972,0.00265325,0.01446463,-0.01519882,0.01410857,-0.0144 6463,-0.01519882,0.01410857,0.,0.14263270,0.,0.04246853,-0.05666724,0. ,0.00662439,-0.00460673,-0.00835150,0.01410868,0.00109330,0.00835150,0 .01410868,0.00109330,0.,-0.07532419,0.05565580,-0.02302987,0.,0.,0.002 00481,0.,0.,-0.01468333,-0.02553536,-0.01474306,-0.01468333,0.02553536 ,0.01474306,0.00200481,0.,0.,0.04838779,0.,-0.10569208,-0.04247292,0., 0.00074972,-0.00265325,-0.01446463,-0.01519882,-0.01410857,0.01446463, -0.01519882,-0.01410857,0.,-0.00728496,-0.00198557,0.,0.14263269,0.,-0 .04246854,-0.05666725,0.,-0.00662439,-0.00460673,-0.00835150,-0.014108 68,0.00109330,0.00835150,-0.01410868,0.00109330,0.,0.00198557,0.003427 95,0.,0.07532420,0.05565581\\0.,0.,0.,0.,0.,-0.00013015,-0.00001851,0. ,0.,0.00001851,0.,0.,0.,-0.00011271,0.00006507,0.,0.00011271,0.0000650 7\\\@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 54.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 26 08:58:32 2019.