Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402294/Gau-19819.inp" -scrdir="/scratch/webmo-13362/402294/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19820. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Aug-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- PF5 (trig bipyr) ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 F 1 B5 2 A4 3 D3 0 Variables: B1 2.07058 B2 2.17784 B3 2.17784 B4 2.07058 B5 2.07058 A1 90. A2 90. A3 119.99999 A4 119.99999 D1 180. D2 -90. D3 90. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0706 estimate D2E/DX2 ! ! R2 R(1,3) 2.1778 estimate D2E/DX2 ! ! R3 R(1,4) 2.1778 estimate D2E/DX2 ! ! R4 R(1,5) 2.0706 estimate D2E/DX2 ! ! R5 R(1,6) 2.0706 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A10 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.070579 3 9 0 2.177841 0.000000 0.000000 4 9 0 -2.177841 0.000000 0.000000 5 9 0 0.000000 1.793174 -1.035289 6 9 0 0.000000 -1.793174 -1.035289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 2.070579 0.000000 3 F 2.177841 3.005044 0.000000 4 F 2.177841 3.005044 4.355682 0.000000 5 F 2.070579 3.586348 3.005044 3.005044 0.000000 6 F 2.070579 3.586348 3.005044 3.005044 3.586348 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] 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 9 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 9 0 1.793174 -1.035289 0.000000 6 9 0 -1.793174 -1.035289 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0682131 1.6712478 1.6712478 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 300.3900435173 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= 94 RedAO= T EigKep= 9.95D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A1") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A1') (A2") (E') (E') (A2") (A1') (E') (E') (A1') (A1') (E') (E') (A2") (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=12585690. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -840.245932732 A.U. after 16 cycles NFock= 16 Conv=0.79D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A1') (E") (E") (A1") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -77.44522 -24.76834 -24.76834 -24.76834 -24.74312 Alpha occ. eigenvalues -- -24.74311 -6.87333 -5.03744 -5.03744 -5.03588 Alpha occ. eigenvalues -- -1.18770 -1.18193 -1.18193 -1.15447 -1.15392 Alpha occ. eigenvalues -- -0.72269 -0.51389 -0.51389 -0.49932 -0.44673 Alpha occ. eigenvalues -- -0.44673 -0.44376 -0.44376 -0.43910 -0.43554 Alpha occ. eigenvalues -- -0.43109 -0.41636 -0.41636 -0.41361 -0.41361 Alpha virt. eigenvalues -- -0.31320 -0.16672 -0.16672 -0.15145 0.23984 Alpha virt. eigenvalues -- 0.24186 0.24186 0.29160 0.46215 0.46215 Alpha virt. eigenvalues -- 0.46970 0.49577 0.49577 0.98231 1.03401 Alpha virt. eigenvalues -- 1.03401 1.06764 1.09211 1.12337 1.12687 Alpha virt. eigenvalues -- 1.12687 1.15776 1.15776 1.20405 1.20405 Alpha virt. eigenvalues -- 1.25650 1.26623 1.26623 1.41033 1.53430 Alpha virt. eigenvalues -- 1.53430 1.57375 1.67384 1.77584 1.79409 Alpha virt. eigenvalues -- 1.79409 1.79854 1.79854 1.80598 1.81401 Alpha virt. eigenvalues -- 1.81401 1.81416 1.81453 1.81453 1.82332 Alpha virt. eigenvalues -- 1.83723 1.83723 1.83766 1.83766 1.83952 Alpha virt. eigenvalues -- 1.83952 1.86299 1.89290 1.89290 1.97136 Alpha virt. eigenvalues -- 2.01388 2.02187 2.02187 3.26538 3.55810 Alpha virt. eigenvalues -- 3.66182 3.66182 3.89475 3.91528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.974031 0.148351 0.135618 0.135618 0.148351 0.148351 2 F 0.148351 9.117833 -0.003063 -0.003063 -0.000310 -0.000310 3 F 0.135618 -0.003063 9.139256 0.000000 -0.003063 -0.003063 4 F 0.135618 -0.003063 0.000000 9.139256 -0.003063 -0.003063 5 F 0.148351 -0.000310 -0.003063 -0.003063 9.117833 -0.000310 6 F 0.148351 -0.000310 -0.003063 -0.003063 -0.000310 9.117833 Mulliken charges: 1 1 P 1.309681 2 F -0.259438 3 F -0.265684 4 F -0.265684 5 F -0.259438 6 F -0.259438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.309681 2 F -0.259438 3 F -0.265684 4 F -0.265684 5 F -0.259438 6 F -0.259438 Electronic spatial extent (au): = 807.3303 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= -38.7047 YY= -38.7047 ZZ= -42.4048 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2334 YY= 1.2334 ZZ= -2.4667 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.4882 ZZZ= 0.0000 XYY= 0.0000 XXY= 3.4882 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -211.7111 YYYY= -211.7111 ZZZZ= -310.6959 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.5704 XXZZ= -85.2530 YYZZ= -85.2530 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.003900435173D+02 E-N=-2.599588583798D+03 KE= 8.338364162283D+02 Symmetry A1 KE= 5.485394939599D+02 Symmetry A2 KE= 1.298848756666D+01 Symmetry B1 KE= 1.361661104817D+02 Symmetry B2 KE= 1.361423242201D+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 0.000000000 2 9 0.000000000 0.000000009 -0.102207237 3 9 -0.091773664 0.000000000 0.000000000 4 9 0.091773664 0.000000000 0.000000000 5 9 0.000000000 -0.088514069 0.051103611 6 9 0.000000000 0.088514060 0.051103626 ------------------------------------------------------------------- Cartesian Forces: Max 0.102207237 RMS 0.051738536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102207237 RMS 0.045770585 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04249 0.06564 0.09218 0.09940 0.09940 Eigenvalues --- 0.10177 0.12688 0.12688 0.12688 0.18625 Eigenvalues --- 0.25000 0.25000 RFO step: Lambda=-1.68797200D-01 EMin= 4.24897017D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.06255432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.99D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91283 -0.10221 0.00000 -0.13470 -0.13470 3.77812 R2 4.11552 -0.09177 0.00000 -0.13335 -0.13335 3.98217 R3 4.11552 -0.09177 0.00000 -0.13335 -0.13335 3.98217 R4 3.91283 -0.10221 0.00000 -0.13470 -0.13470 3.77812 R5 3.91283 -0.10221 0.00000 -0.13470 -0.13470 3.77812 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 0.102207 0.000450 NO RMS Force 0.045771 0.000300 NO Maximum Displacement 0.134705 0.001800 NO RMS Displacement 0.062554 0.001200 NO Predicted change in Energy=-6.055823D-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 9 0 0.000000 0.000000 1.999296 3 9 0 2.107276 0.000000 0.000000 4 9 0 -2.107276 0.000000 0.000000 5 9 0 0.000000 1.731441 -0.999648 6 9 0 0.000000 -1.731441 -0.999648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.999296 0.000000 3 F 2.107276 2.904788 0.000000 4 F 2.107276 2.904788 4.214551 0.000000 5 F 1.999296 3.462883 2.904788 2.904788 0.000000 6 F 1.999296 3.462883 2.904788 2.904788 3.462883 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] 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 9 0 0.000000 1.999296 0.000000 3 9 0 0.000000 0.000000 2.107276 4 9 0 0.000000 0.000000 -2.107276 5 9 0 1.731441 -0.999648 0.000000 6 9 0 -1.731441 -0.999648 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2183218 1.7880709 1.7880709 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 310.8390210239 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= 94 RedAO= T EigKep= 9.07D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/402294/Gau-19820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (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= 1.94D+04 ExpMxC= 2.91D+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=12585690. 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) = -840.313388717 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0078 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 9 0.000000000 0.000000009 -0.106139447 3 9 -0.097815334 0.000000000 0.000000000 4 9 0.097815334 0.000000000 0.000000000 5 9 0.000000000 -0.091919462 0.053069716 6 9 0.000000000 0.091919453 0.053069732 ------------------------------------------------------------------- Cartesian Forces: Max 0.106139447 RMS 0.054228132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106139447 RMS 0.047973011 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.75D-02 DEPred=-6.06D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.11D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03599 0.04249 0.06564 0.09218 0.09940 Eigenvalues --- 0.10177 0.10739 0.12688 0.12688 0.18625 Eigenvalues --- 0.25000 0.25000 RFO step: Lambda=-2.48398587D-01 EMin=-3.59938349D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.09325048 RMS(Int)= 0.01197779 Iteration 2 RMS(Cart)= 0.01197779 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.94D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77812 -0.10614 0.00000 -0.22706 -0.22706 3.55106 R2 3.98217 -0.09782 0.00000 -0.22348 -0.22348 3.75870 R3 3.98217 -0.09782 0.00000 -0.22348 -0.22348 3.75870 R4 3.77812 -0.10614 0.00000 -0.22706 -0.22706 3.55106 R5 3.77812 -0.10614 0.00000 -0.22706 -0.22706 3.55106 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 0.106139 0.000450 NO RMS Force 0.047973 0.000300 NO Maximum Displacement 0.227064 0.001800 NO RMS Displacement 0.105203 0.001200 NO Predicted change in Energy=-1.205405D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.879139 3 9 0 1.989016 0.000000 0.000000 4 9 0 -1.989016 0.000000 0.000000 5 9 0 0.000000 1.627382 -0.939569 6 9 0 0.000000 -1.627382 -0.939570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.879139 0.000000 3 F 1.989016 2.736302 0.000000 4 F 1.989016 2.736302 3.978033 0.000000 5 F 1.879139 3.254765 2.736302 2.736302 0.000000 6 F 1.879139 3.254765 2.736302 2.736302 3.254765 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] 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 9 0 0.000000 1.879139 0.000000 3 9 0 0.000000 0.000000 1.989016 4 9 0 0.000000 0.000000 -1.989016 5 9 0 1.627382 -0.939570 0.000000 6 9 0 -1.627382 -0.939570 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5110822 2.0138459 2.0138459 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 330.1553801962 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= 94 RedAO= T EigKep= 7.72D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/402294/Gau-19820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (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= 1.94D+04 ExpMxC= 2.91D+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=12585690. 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) = -840.431923777 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0078 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 9 0.000000000 0.000000009 -0.106967428 3 9 -0.104225296 0.000000000 0.000000000 4 9 0.104225296 0.000000000 0.000000000 5 9 0.000000000 -0.092636515 0.053483706 6 9 0.000000000 0.092636505 0.053483722 ------------------------------------------------------------------- Cartesian Forces: Max 0.106967428 RMS 0.055803184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106967428 RMS 0.049366384 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.19D-01 DEPred=-1.21D-01 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.83D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01480 0.04249 0.06564 0.09218 0.09908 Eigenvalues --- 0.09940 0.10177 0.12688 0.12688 0.18625 Eigenvalues --- 0.25000 0.25000 RFO step: Lambda=-2.43766462D-01 EMin=-1.47981454D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.09325048 RMS(Int)= 0.08373035 Iteration 2 RMS(Cart)= 0.08373035 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.33D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.55106 -0.10697 0.00000 -0.37236 -0.37236 3.17869 R2 3.75870 -0.10423 0.00000 -0.38989 -0.38989 3.36880 R3 3.75870 -0.10423 0.00000 -0.38989 -0.38989 3.36880 R4 3.55106 -0.10697 0.00000 -0.37236 -0.37236 3.17869 R5 3.55106 -0.10697 0.00000 -0.37236 -0.37236 3.17869 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 0.106967 0.000450 NO RMS Force 0.049366 0.000300 NO Maximum Displacement 0.389894 0.001800 NO RMS Displacement 0.176930 0.001200 NO Predicted change in Energy=-2.058460D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.682093 3 9 0 1.782694 0.000000 0.000000 4 9 0 -1.782694 0.000000 0.000000 5 9 0 0.000000 1.456735 -0.841046 6 9 0 0.000000 -1.456735 -0.841046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.682092 0.000000 3 F 1.782694 2.451006 0.000000 4 F 1.782694 2.451006 3.565387 0.000000 5 F 1.682092 2.913470 2.451006 2.451006 0.000000 6 F 1.682092 2.913470 2.451006 2.451006 2.913470 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] 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 9 0 0.000000 1.682092 0.000000 3 9 0 0.000000 0.000000 1.782694 4 9 0 0.000000 0.000000 -1.782694 5 9 0 1.456735 -0.841046 0.000000 6 9 0 -1.456735 -0.841046 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1338565 2.5095063 2.5095063 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.6448482104 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= 94 RedAO= T EigKep= 5.90D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/402294/Gau-19820.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (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= 1.94D+04 ExpMxC= 2.91D+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=12585690. 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) = -840.615065856 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0072 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 9 0.000000000 0.000000006 -0.070870415 3 9 -0.085482202 0.000000000 0.000000000 4 9 0.085482202 0.000000000 0.000000000 5 9 0.000000000 -0.061375583 0.035435202 6 9 0.000000000 0.061375577 0.035435213 ------------------------------------------------------------------- Cartesian Forces: Max 0.085482202 RMS 0.040608060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085482202 RMS 0.035923991 Search for a local minimum. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.83D-01 DEPred=-2.06D-01 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 8.90D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04249 0.06404 0.06564 0.09218 0.09940 Eigenvalues --- 0.10177 0.12380 0.12688 0.12688 0.18625 Eigenvalues --- 0.25000 0.25000 RFO step: Lambda=-6.41661277D-03 EMin= 4.24897017D-02 Quartic linear search produced a step of 0.71077. Iteration 1 RMS(Cart)= 0.09325048 RMS(Int)= 0.07039820 Iteration 2 RMS(Cart)= 0.05900695 RMS(Int)= 0.01139613 Iteration 3 RMS(Cart)= 0.01139613 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.32D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17869 -0.07087 -0.26466 0.05944 -0.20522 2.97347 R2 3.36880 -0.08548 -0.27712 -0.16152 -0.43865 2.93016 R3 3.36880 -0.08548 -0.27712 -0.16152 -0.43865 2.93016 R4 3.17869 -0.07087 -0.26466 0.05944 -0.20522 2.97347 R5 3.17869 -0.07087 -0.26466 0.05944 -0.20522 2.97347 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 0.085482 0.000450 NO RMS Force 0.035924 0.000300 NO Maximum Displacement 0.438646 0.001800 NO RMS Displacement 0.149080 0.001200 NO Predicted change in Energy=-1.020130D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.573493 3 9 0 1.550572 0.000000 0.000000 4 9 0 -1.550572 0.000000 0.000000 5 9 0 0.000000 1.362685 -0.786746 6 9 0 0.000000 -1.362685 -0.786746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.573493 0.000000 3 F 1.550572 2.209107 0.000000 4 F 1.550572 2.209107 3.101144 0.000000 5 F 1.573493 2.725369 2.209107 2.209107 0.000000 6 F 1.573493 2.725369 2.209107 2.209107 2.725369 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] 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 9 0 0.000000 1.573493 0.000000 3 9 0 0.000000 0.000000 1.550572 4 9 0 0.000000 0.000000 -1.550572 5 9 0 1.362685 -0.786746 0.000000 6 9 0 -1.362685 -0.786746 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5813712 3.1213316 3.1213316 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 405.7722885720 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= 94 RedAO= T EigKep= 4.96D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/402294/Gau-19820.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') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (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= 1.94D+04 ExpMxC= 2.91D+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=12585690. 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) = -840.673424864 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0056 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.001176690 3 9 0.035331762 0.000000000 0.000000000 4 9 -0.035331762 0.000000000 0.000000000 5 9 0.000000000 0.001019043 -0.000588345 6 9 0.000000000 -0.001019043 -0.000588345 ------------------------------------------------------------------- Cartesian Forces: Max 0.035331762 RMS 0.011787047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035331762 RMS 0.010427432 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 4 5 DE= -5.84D-02 DEPred=-1.02D-01 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 7.15D-01 DXNew= 2.4000D+00 2.1449D+00 Trust test= 5.72D-01 RLast= 7.15D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04249 0.06564 0.09218 0.09940 0.10177 Eigenvalues --- 0.11950 0.12688 0.12688 0.18625 0.25000 Eigenvalues --- 0.25000 0.30022 RFO step: Lambda=-5.40437086D-03 EMin= 4.24897017D-02 Quartic linear search produced a step of -0.13592. Iteration 1 RMS(Cart)= 0.04965587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.80D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97347 0.00118 0.02789 -0.09672 -0.06882 2.90465 R2 2.93016 0.03533 0.05962 0.08616 0.14578 3.07593 R3 2.93016 0.03533 0.05962 0.08616 0.14578 3.07593 R4 2.97347 0.00118 0.02789 -0.09672 -0.06882 2.90465 R5 2.97347 0.00118 0.02789 -0.09672 -0.06882 2.90465 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 0.035332 0.000450 NO RMS Force 0.010427 0.000300 NO Maximum Displacement 0.145776 0.001800 NO RMS Displacement 0.049656 0.001200 NO Predicted change in Energy=-6.094926D-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 9 0 0.000000 0.000000 1.537073 3 9 0 1.627713 0.000000 0.000000 4 9 0 -1.627713 0.000000 0.000000 5 9 0 0.000000 1.331144 -0.768536 6 9 0 0.000000 -1.331144 -0.768536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.537073 0.000000 3 F 1.627713 2.238759 0.000000 4 F 1.627713 2.238759 3.255426 0.000000 5 F 1.537073 2.662288 2.238759 2.238759 0.000000 6 F 1.537073 2.662288 2.238759 2.238759 2.662288 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] 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 9 0 0.000000 1.537073 0.000000 3 9 0 0.000000 0.000000 1.627713 4 9 0 0.000000 0.000000 -1.627713 5 9 0 1.331144 -0.768536 0.000000 6 9 0 -1.331144 -0.768536 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7530979 3.0082281 3.0082281 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 403.5535128914 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= 94 RedAO= T EigKep= 4.83D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/402294/Gau-19820.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') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (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= 1.94D+04 ExpMxC= 2.91D+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=12585690. 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) = -840.673322384 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0057 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 9 0.000000000 -0.000000002 0.023975190 3 9 -0.015307174 0.000000000 0.000000000 4 9 0.015307174 0.000000000 0.000000000 5 9 0.000000000 0.020763125 -0.011987593 6 9 0.000000000 -0.020763123 -0.011987597 ------------------------------------------------------------------- Cartesian Forces: Max 0.023975190 RMS 0.011037936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023975190 RMS 0.009764729 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 6 5 DE= 1.02D-04 DEPred=-6.09D-03 R=-1.68D-02 Trust test=-1.68D-02 RLast= 2.38D-01 DXMaxT set to 1.07D+00 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51617. Iteration 1 RMS(Cart)= 0.02563069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.60D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90465 0.02398 0.03552 0.00000 0.03552 2.94017 R2 3.07593 -0.01531 -0.07524 0.00000 -0.07524 3.00069 R3 3.07593 -0.01531 -0.07524 0.00000 -0.07524 3.00069 R4 2.90465 0.02398 0.03552 0.00000 0.03552 2.94017 R5 2.90465 0.02398 0.03552 0.00000 0.03552 2.94017 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 0.023975 0.000450 NO RMS Force 0.009765 0.000300 NO Maximum Displacement 0.075245 0.001800 NO RMS Displacement 0.025631 0.001200 NO Predicted change in Energy=-2.162377D-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 9 0 0.000000 0.000000 1.555872 3 9 0 1.587896 0.000000 0.000000 4 9 0 -1.587896 0.000000 0.000000 5 9 0 0.000000 1.347424 -0.777936 6 9 0 0.000000 -1.347424 -0.777936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.555872 0.000000 3 F 1.587896 2.223094 0.000000 4 F 1.587896 2.223094 3.175791 0.000000 5 F 1.555872 2.694849 2.223094 2.223094 0.000000 6 F 1.555872 2.694849 2.223094 2.223094 2.694849 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] 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 9 0 0.000000 1.555872 0.000000 3 9 0 0.000000 0.000000 1.587896 4 9 0 0.000000 0.000000 -1.587896 5 9 0 1.347424 -0.777936 0.000000 6 9 0 -1.347424 -0.777936 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6629528 3.0667913 3.0667913 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 404.6259989755 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= 94 RedAO= T EigKep= 4.99D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/402294/Gau-19820.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") (E') (E') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2") (A2') (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (A2") (A1') (E') (E') (A1') Virtual (A1') (A2") (E') (E') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2") (A2') (E") (E") (A1') (E') (E') (A2") (E') (E') (A1') (A1') (A2") (A1') (E') (E') (A1') (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=12585690. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -840.675802683 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0057 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 9 0.000000000 -0.000000001 0.011462994 3 9 0.008114091 0.000000000 0.000000000 4 9 -0.008114091 0.000000000 0.000000000 5 9 0.000000000 0.009927245 -0.005731496 6 9 0.000000000 -0.009927244 -0.005731498 ------------------------------------------------------------------- Cartesian Forces: Max 0.011462994 RMS 0.005405130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011462994 RMS 0.004781657 Search for a local minimum. Step number 7 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04249 0.06564 0.09218 0.09940 0.10177 Eigenvalues --- 0.12688 0.12688 0.18625 0.25000 0.25000 Eigenvalues --- 0.25016 0.37616 RFO step: Lambda=-2.03257921D-03 EMin= 4.24897017D-02 Quartic linear search produced a step of -0.00012. Iteration 1 RMS(Cart)= 0.01855709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.14D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94017 0.01146 0.00000 0.04662 0.04662 2.98679 R2 3.00069 0.00811 -0.00001 0.02646 0.02645 3.02714 R3 3.00069 0.00811 -0.00001 0.02646 0.02645 3.02714 R4 2.94017 0.01146 0.00000 0.04662 0.04662 2.98679 R5 2.94017 0.01146 0.00000 0.04662 0.04662 2.98679 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 0.011463 0.000450 NO RMS Force 0.004782 0.000300 NO Maximum Displacement 0.046622 0.001800 NO RMS Displacement 0.018557 0.001200 NO Predicted change in Energy=-1.024336D-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 9 0 0.000000 0.000000 1.580543 3 9 0 1.601894 0.000000 0.000000 4 9 0 -1.601894 0.000000 0.000000 5 9 0 0.000000 1.368790 -0.790271 6 9 0 0.000000 -1.368790 -0.790271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.580543 0.000000 3 F 1.601894 2.250373 0.000000 4 F 1.601894 2.250373 3.203788 0.000000 5 F 1.580543 2.737581 2.250373 2.250373 0.000000 6 F 1.580543 2.737581 2.250373 2.250373 2.737581 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] 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 9 0 0.000000 1.580543 0.000000 3 9 0 0.000000 0.000000 1.601894 4 9 0 0.000000 0.000000 -1.601894 5 9 0 1.368790 -0.790271 0.000000 6 9 0 -1.368790 -0.790271 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5494926 2.9958577 2.9958577 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 399.4244183861 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= 94 RedAO= T EigKep= 5.17D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/402294/Gau-19820.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') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (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= 1.94D+04 ExpMxC= 2.91D+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=12585690. 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) = -840.676049010 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0060 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 9 0.000000000 0.000000001 -0.008624359 3 9 -0.004829997 0.000000000 0.000000000 4 9 0.004829997 0.000000000 0.000000000 5 9 0.000000000 -0.007468914 0.004312179 6 9 0.000000000 0.007468913 0.004312180 ------------------------------------------------------------------- Cartesian Forces: Max 0.008624359 RMS 0.003871523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008624359 RMS 0.003424949 Search for a local minimum. Step number 8 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 8 DE= -2.46D-04 DEPred=-1.02D-03 R= 2.40D-01 Trust test= 2.40D-01 RLast= 8.90D-02 DXMaxT set to 1.07D+00 ITU= 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04249 0.06564 0.09218 0.09940 0.10177 Eigenvalues --- 0.12688 0.12688 0.18625 0.25000 0.25000 Eigenvalues --- 0.35774 0.44714 RFO step: Lambda=-2.45920507D-06 EMin= 4.24897017D-02 Quartic linear search produced a step of -0.43479. Iteration 1 RMS(Cart)= 0.00811403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.98D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98679 -0.00862 -0.02027 -0.00070 -0.02097 2.96582 R2 3.02714 -0.00483 -0.01150 0.00163 -0.00987 3.01727 R3 3.02714 -0.00483 -0.01150 0.00163 -0.00987 3.01727 R4 2.98679 -0.00862 -0.02027 -0.00070 -0.02097 2.96582 R5 2.98679 -0.00862 -0.02027 -0.00070 -0.02097 2.96582 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 0.008624 0.000450 NO RMS Force 0.003425 0.000300 NO Maximum Displacement 0.020972 0.001800 NO RMS Displacement 0.008114 0.001200 NO Predicted change in Energy=-3.064265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.569445 3 9 0 1.596671 0.000000 0.000000 4 9 0 -1.596671 0.000000 0.000000 5 9 0 0.000000 1.359179 -0.784722 6 9 0 0.000000 -1.359179 -0.784723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.569445 0.000000 3 F 1.596671 2.238865 0.000000 4 F 1.596671 2.238865 3.193342 0.000000 5 F 1.569445 2.718359 2.238865 2.238865 0.000000 6 F 1.569445 2.718359 2.238865 2.238865 2.718359 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] 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 9 0 0.000000 1.569445 0.000000 3 9 0 0.000000 0.000000 1.596671 4 9 0 0.000000 0.000000 -1.596671 5 9 0 1.359179 -0.784723 0.000000 6 9 0 -1.359179 -0.784723 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5998678 3.0251056 3.0251056 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 401.6383560653 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= 94 RedAO= T EigKep= 5.09D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/402294/Gau-19820.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') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (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= 1.94D+04 ExpMxC= 2.91D+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=12585690. 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) = -840.676371392 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0059 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 9 0.000000000 0.000000000 -0.000037664 3 9 0.000100300 0.000000000 0.000000000 4 9 -0.000100300 0.000000000 0.000000000 5 9 0.000000000 -0.000032618 0.000018832 6 9 0.000000000 0.000032618 0.000018832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100300 RMS 0.000036800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100300 RMS 0.000032555 Search for a local minimum. Step number 9 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 7 8 9 DE= -3.22D-04 DEPred=-3.06D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 1.8036D+00 1.1674D-01 Trust test= 1.05D+00 RLast= 3.89D-02 DXMaxT set to 1.07D+00 ITU= 1 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04249 0.06564 0.09218 0.09940 0.10177 Eigenvalues --- 0.12688 0.12688 0.18625 0.25000 0.25000 Eigenvalues --- 0.35613 0.43505 RFO step: Lambda=-6.65590474D-08 EMin= 4.24897017D-02 Quartic linear search produced a step of 0.00059. Iteration 1 RMS(Cart)= 0.00008938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.91D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96582 -0.00004 -0.00001 -0.00010 -0.00012 2.96570 R2 3.01727 0.00010 -0.00001 0.00027 0.00027 3.01754 R3 3.01727 0.00010 -0.00001 0.00027 0.00027 3.01754 R4 2.96582 -0.00004 -0.00001 -0.00010 -0.00012 2.96570 R5 2.96582 -0.00004 -0.00001 -0.00010 -0.00012 2.96570 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 0.000100 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-3.340756D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5694 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5967 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5967 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.5694 -DE/DX = 0.0 ! ! R5 R(1,6) 1.5694 -DE/DX = 0.0 ! ! 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 9 0 0.000000 0.000000 1.569445 3 9 0 1.596671 0.000000 0.000000 4 9 0 -1.596671 0.000000 0.000000 5 9 0 0.000000 1.359179 -0.784722 6 9 0 0.000000 -1.359179 -0.784723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.569445 0.000000 3 F 1.596671 2.238865 0.000000 4 F 1.596671 2.238865 3.193342 0.000000 5 F 1.569445 2.718359 2.238865 2.238865 0.000000 6 F 1.569445 2.718359 2.238865 2.238865 2.718359 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] 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 9 0 0.000000 1.569445 0.000000 3 9 0 0.000000 0.000000 1.596671 4 9 0 0.000000 0.000000 -1.596671 5 9 0 1.359179 -0.784723 0.000000 6 9 0 -1.359179 -0.784723 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5998678 3.0251056 3.0251056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -77.39370 -24.76823 -24.76823 -24.76822 -24.72493 Alpha occ. eigenvalues -- -24.72493 -6.82235 -4.98802 -4.98802 -4.98523 Alpha occ. eigenvalues -- -1.32541 -1.26546 -1.26546 -1.22980 -1.20049 Alpha occ. eigenvalues -- -0.71245 -0.60725 -0.60725 -0.59312 -0.52782 Alpha occ. eigenvalues -- -0.52782 -0.51177 -0.51177 -0.48988 -0.47311 Alpha occ. eigenvalues -- -0.45487 -0.43685 -0.43685 -0.41452 -0.41452 Alpha virt. eigenvalues -- 0.00030 0.07967 0.07967 0.19035 0.21969 Alpha virt. eigenvalues -- 0.28399 0.28399 0.32702 0.54209 0.54209 Alpha virt. eigenvalues -- 0.77354 0.77354 0.91174 1.07023 1.07023 Alpha virt. eigenvalues -- 1.11001 1.11001 1.11654 1.14512 1.14512 Alpha virt. eigenvalues -- 1.14852 1.16067 1.17244 1.33768 1.33768 Alpha virt. eigenvalues -- 1.38440 1.38440 1.40047 1.47950 1.54589 Alpha virt. eigenvalues -- 1.54589 1.69093 1.69731 1.69731 1.73390 Alpha virt. eigenvalues -- 1.74495 1.74495 1.76204 1.80622 1.80622 Alpha virt. eigenvalues -- 1.82347 1.82347 1.82775 1.97081 1.99618 Alpha virt. eigenvalues -- 1.99618 2.00047 2.03961 2.03961 2.13285 Alpha virt. eigenvalues -- 2.13285 2.18396 2.18396 2.58411 2.64906 Alpha virt. eigenvalues -- 2.89947 2.89947 2.95023 3.64127 3.92474 Alpha virt. eigenvalues -- 4.11474 4.11474 4.61601 4.75925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 11.980492 0.317285 0.307683 0.307683 0.317285 0.317285 2 F 0.317285 9.030666 -0.034924 -0.034924 -0.004592 -0.004592 3 F 0.307683 -0.034924 9.120278 -0.000419 -0.034924 -0.034924 4 F 0.307683 -0.034924 -0.000419 9.120278 -0.034924 -0.034924 5 F 0.317285 -0.004592 -0.034924 -0.034924 9.030666 -0.004592 6 F 0.317285 -0.004592 -0.034924 -0.034924 -0.004592 9.030666 Mulliken charges: 1 1 P 1.452289 2 F -0.268918 3 F -0.322768 4 F -0.322768 5 F -0.268918 6 F -0.268918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.452289 2 F -0.268918 3 F -0.322768 4 F -0.322768 5 F -0.268918 6 F -0.268918 Electronic spatial extent (au): = 483.9672 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= -35.9306 YY= -35.9306 ZZ= -39.2412 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1035 YY= 1.1035 ZZ= -2.2071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.2503 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.2503 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.1927 YYYY= -129.1927 ZZZZ= -178.4224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.0642 XXZZ= -49.6344 YYZZ= -49.6344 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.016383560653D+02 E-N=-2.802777277956D+03 KE= 8.357772243492D+02 Symmetry A1 KE= 5.499006099305D+02 Symmetry A2 KE= 1.273250949665D+01 Symmetry B1 KE= 1.365132333117D+02 Symmetry B2 KE= 1.366308716104D+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 F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 F,1,B4,2,A3,3,D2,0 F,1,B5,2,A4,3,D3,0 Variables: B1=1.56944516 B2=1.59667125 B3=1.59667125 B4=1.56944516 B5=1.56944516 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)\F5P1\ZDANOVSKAIA\29-Aug-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\PF5 (trig bipyr)\\0, 1\P,0.,0.,0.0000001502\F,0.,-0.000000137,1.5694453133\F,1.5966712485,0 .,0.0000001502\F,-1.5966712485,0.,0.0000001502\F,0.,1.3591794495,-0.78 47223126\F,0.,-1.3591793125,-0.7847225499\\Version=EM64L-G09RevD.01\St ate=1-A1'\HF=-840.6763714\RMSD=5.490e-09\RMSF=3.680e-05\Dipole=0.,0.,0 .\Quadrupole=-1.6409135,0.8204567,0.8204567,0.,0.,0.\PG=D03H [O(P1),C3 (F1.F1),3C2(F1)]\\@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 2 minutes 41.3 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:34:38 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-13362/402294/Gau-19820.chk" ---------------- PF5 (trig bipyr) ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.,0.0000001502 F,0,0.,-0.000000137,1.5694453133 F,0,1.5966712485,0.,0.0000001502 F,0,-1.5966712485,0.,0.0000001502 F,0,0.,1.3591794495,-0.7847223126 F,0,0.,-1.3591793125,-0.7847225499 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5694 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5967 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5967 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5694 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.5694 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 9 0 0.000000 0.000000 1.569445 3 9 0 1.596671 0.000000 0.000000 4 9 0 -1.596671 0.000000 0.000000 5 9 0 0.000000 1.359179 -0.784722 6 9 0 0.000000 -1.359179 -0.784723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.569445 0.000000 3 F 1.596671 2.238865 0.000000 4 F 1.596671 2.238865 3.193342 0.000000 5 F 1.569445 2.718359 2.238865 2.238865 0.000000 6 F 1.569445 2.718359 2.238865 2.238865 2.718359 6 6 F 0.000000 Stoichiometry F5P Framework group D3H[O(P),C3(F.F),3C2(F)] 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 9 0 0.000000 1.569445 0.000000 3 9 0 0.000000 0.000000 1.596671 4 9 0 0.000000 0.000000 -1.596671 5 9 0 1.359179 -0.784723 0.000000 6 9 0 -1.359179 -0.784723 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5998678 3.0251056 3.0251056 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 401.6383560653 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= 94 RedAO= T EigKep= 5.09D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/402294/Gau-19820.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') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=12585690. 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) = -840.676371392 A.U. after 1 cycles NFock= 1 Conv=0.91D-09 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 94 NBasis= 94 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 94 NOA= 30 NOB= 30 NVA= 64 NVB= 64 PrsmSu: requested number of processors reduced to: 10 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=12541135. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.60D-14 8.33D-09 XBig12= 8.93D+00 1.38D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.60D-14 8.33D-09 XBig12= 1.56D+00 3.74D-01. 12 vectors produced by pass 2 Test12= 1.60D-14 8.33D-09 XBig12= 6.27D-02 1.11D-01. 12 vectors produced by pass 3 Test12= 1.60D-14 8.33D-09 XBig12= 1.19D-03 1.14D-02. 12 vectors produced by pass 4 Test12= 1.60D-14 8.33D-09 XBig12= 2.72D-06 5.35D-04. 12 vectors produced by pass 5 Test12= 1.60D-14 8.33D-09 XBig12= 3.84D-09 1.52D-05. 8 vectors produced by pass 6 Test12= 1.60D-14 8.33D-09 XBig12= 1.10D-11 1.02D-06. 4 vectors produced by pass 7 Test12= 1.60D-14 8.33D-09 XBig12= 2.35D-14 5.82D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 84 with 12 vectors. Isotropic polarizability for W= 0.000000 20.06 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') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (A2') (E") (E") (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A2") (E') (E') (A1") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -77.39370 -24.76823 -24.76823 -24.76822 -24.72493 Alpha occ. eigenvalues -- -24.72493 -6.82235 -4.98802 -4.98802 -4.98523 Alpha occ. eigenvalues -- -1.32541 -1.26546 -1.26546 -1.22980 -1.20049 Alpha occ. eigenvalues -- -0.71245 -0.60725 -0.60725 -0.59312 -0.52782 Alpha occ. eigenvalues -- -0.52782 -0.51177 -0.51177 -0.48988 -0.47311 Alpha occ. eigenvalues -- -0.45487 -0.43685 -0.43685 -0.41452 -0.41452 Alpha virt. eigenvalues -- 0.00030 0.07967 0.07967 0.19035 0.21969 Alpha virt. eigenvalues -- 0.28399 0.28399 0.32702 0.54209 0.54209 Alpha virt. eigenvalues -- 0.77354 0.77354 0.91174 1.07023 1.07023 Alpha virt. eigenvalues -- 1.11001 1.11001 1.11654 1.14512 1.14512 Alpha virt. eigenvalues -- 1.14852 1.16067 1.17244 1.33768 1.33768 Alpha virt. eigenvalues -- 1.38440 1.38440 1.40047 1.47950 1.54589 Alpha virt. eigenvalues -- 1.54589 1.69093 1.69731 1.69731 1.73390 Alpha virt. eigenvalues -- 1.74495 1.74495 1.76204 1.80622 1.80622 Alpha virt. eigenvalues -- 1.82347 1.82347 1.82775 1.97081 1.99618 Alpha virt. eigenvalues -- 1.99618 2.00047 2.03961 2.03961 2.13285 Alpha virt. eigenvalues -- 2.13285 2.18396 2.18396 2.58411 2.64906 Alpha virt. eigenvalues -- 2.89947 2.89947 2.95023 3.64127 3.92474 Alpha virt. eigenvalues -- 4.11474 4.11474 4.61601 4.75925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 11.980492 0.317285 0.307683 0.307683 0.317285 0.317285 2 F 0.317285 9.030666 -0.034924 -0.034924 -0.004592 -0.004592 3 F 0.307683 -0.034924 9.120278 -0.000419 -0.034924 -0.034924 4 F 0.307683 -0.034924 -0.000419 9.120278 -0.034924 -0.034924 5 F 0.317285 -0.004592 -0.034924 -0.034924 9.030666 -0.004592 6 F 0.317285 -0.004592 -0.034924 -0.034924 -0.004592 9.030666 Mulliken charges: 1 1 P 1.452289 2 F -0.268918 3 F -0.322768 4 F -0.322768 5 F -0.268918 6 F -0.268918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.452289 2 F -0.268918 3 F -0.322768 4 F -0.322768 5 F -0.268918 6 F -0.268918 APT charges: 1 1 P 2.744218 2 F -0.539505 3 F -0.562797 4 F -0.562797 5 F -0.539532 6 F -0.539532 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.744218 2 F -0.539505 3 F -0.562797 4 F -0.562797 5 F -0.539532 6 F -0.539532 Electronic spatial extent (au): = 483.9672 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= -35.9306 YY= -35.9306 ZZ= -39.2412 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1035 YY= 1.1035 ZZ= -2.2071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.2503 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.2503 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.1927 YYYY= -129.1927 ZZZZ= -178.4224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.0642 XXZZ= -49.6344 YYZZ= -49.6344 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.016383560653D+02 E-N=-2.802777279322D+03 KE= 8.357772247625D+02 Symmetry A1 KE= 5.499006101132D+02 Symmetry A2 KE= 1.273250952495D+01 Symmetry B1 KE= 1.365132333904D+02 Symmetry B2 KE= 1.366308717340D+02 Exact polarizability: 19.846 0.000 19.846 0.000 0.000 20.485 Approx polarizability: 27.327 0.000 27.327 0.000 0.000 27.564 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.0258 -0.0119 -0.0111 13.8600 13.8906 18.9169 Low frequencies --- 173.6598 173.6615 477.9330 Diagonal vibrational polarizability: 10.4577944 10.4595352 14.1588020 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' E" Frequencies -- 173.6598 173.6615 477.9325 Red. masses -- 19.0270 19.0270 18.9984 Frc consts -- 0.3381 0.3381 2.5568 IR Inten -- 0.0349 0.0350 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 -0.05 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 2 9 0.67 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 3 9 -0.39 0.00 0.00 0.00 0.39 0.00 -0.46 0.00 0.00 4 9 -0.39 0.00 0.00 0.00 0.39 0.00 0.46 0.00 0.00 5 9 0.10 0.33 0.00 -0.33 -0.48 0.00 0.00 0.00 -0.54 6 9 0.10 -0.33 0.00 0.33 -0.48 0.00 0.00 0.00 0.54 4 5 6 E" E' E' Frequencies -- 477.9351 503.7486 503.7514 Red. masses -- 18.9984 20.6749 20.6750 Frc consts -- 2.5568 3.0912 3.0912 IR Inten -- 0.0000 37.9663 37.9778 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 0.37 0.00 2 9 0.00 0.00 0.62 0.26 0.00 0.00 0.00 0.47 0.00 3 9 0.00 0.46 0.00 0.46 0.00 0.00 0.00 -0.46 0.00 4 9 0.00 -0.46 0.00 0.46 0.00 0.00 0.00 -0.46 0.00 5 9 0.00 0.00 -0.31 -0.29 0.32 0.00 -0.32 -0.08 0.00 6 9 0.00 0.00 -0.31 -0.29 -0.32 0.00 0.32 -0.08 0.00 7 8 9 A2" A1' A1' Frequencies -- 543.3773 668.5898 783.5257 Red. masses -- 20.3737 18.9984 18.9984 Frc consts -- 3.5442 5.0036 6.8719 IR Inten -- 47.2382 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.44 0.00 -0.34 0.00 0.00 0.47 0.00 3 9 0.00 0.00 -0.39 0.00 0.00 0.58 0.00 0.00 0.41 4 9 0.00 0.00 -0.39 0.00 0.00 -0.58 0.00 0.00 -0.41 5 9 0.00 0.00 0.44 -0.29 0.17 0.00 0.41 -0.24 0.00 6 9 0.00 0.00 0.44 0.29 0.17 0.00 -0.41 -0.24 0.00 10 11 12 A2" E' E' Frequencies -- 995.9898 1020.4179 1020.4386 Red. masses -- 24.4844 24.0171 24.0172 Frc consts -- 14.3103 14.7342 14.7349 IR Inten -- 363.2105 247.6644 247.6536 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.68 0.00 0.65 0.00 0.65 0.00 0.00 2 9 0.00 0.00 -0.02 0.00 -0.62 0.00 -0.05 0.00 0.00 3 9 0.00 0.00 -0.52 0.00 -0.02 0.00 -0.02 0.00 0.00 4 9 0.00 0.00 -0.52 0.00 -0.02 0.00 -0.02 0.00 0.00 5 9 0.00 0.00 -0.02 0.25 -0.19 0.00 -0.48 0.25 0.00 6 9 0.00 0.00 -0.02 -0.25 -0.19 0.00 -0.48 -0.25 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 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Molecular mass: 125.96578 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 501.335416 596.587846 596.587846 X 0.000000 0.881675 0.471858 Y 0.000000 -0.471858 0.881675 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17277 0.14518 0.14518 Rotational constants (GHZ): 3.59987 3.02511 3.02511 Zero-point vibrational energy 43921.1 (Joules/Mol) 10.49739 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 249.86 249.86 687.64 687.64 724.78 (Kelvin) 724.79 781.80 961.95 1127.32 1433.01 1468.15 1468.18 Zero-point correction= 0.016729 (Hartree/Particle) Thermal correction to Energy= 0.022201 Thermal correction to Enthalpy= 0.023145 Thermal correction to Gibbs Free Energy= -0.011273 Sum of electronic and zero-point Energies= -840.659643 Sum of electronic and thermal Energies= -840.654171 Sum of electronic and thermal Enthalpies= -840.653226 Sum of electronic and thermal Free Energies= -840.687644 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.931 18.608 72.439 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.406 Rotational 0.889 2.981 23.121 Vibrational 12.154 12.647 8.912 Vibration 1 0.627 1.875 2.396 Vibration 2 0.627 1.875 2.395 Vibration 3 0.834 1.299 0.716 Vibration 4 0.834 1.299 0.716 Vibration 5 0.859 1.242 0.649 Vibration 6 0.859 1.242 0.649 Vibration 7 0.898 1.154 0.558 Q Log10(Q) Ln(Q) Total Bot 0.153175D+06 5.185188 11.939337 Total V=0 0.758256D+13 12.879816 29.656872 Vib (Bot) 0.109376D-06 -6.961080 -16.028479 Vib (Bot) 1 0.115907D+01 0.064108 0.147614 Vib (Bot) 2 0.115905D+01 0.064103 0.147604 Vib (Bot) 3 0.350558D+00 -0.455241 -1.048230 Vib (Bot) 4 0.350555D+00 -0.455244 -1.048238 Vib (Bot) 5 0.325173D+00 -0.487885 -1.123397 Vib (Bot) 6 0.325171D+00 -0.487889 -1.123406 Vib (Bot) 7 0.290642D+00 -0.536641 -1.235662 Vib (V=0) 0.541437D+01 0.733548 1.689057 Vib (V=0) 1 0.176231D+01 0.246083 0.566627 Vib (V=0) 2 0.176230D+01 0.246080 0.566621 Vib (V=0) 3 0.111065D+01 0.045576 0.104943 Vib (V=0) 4 0.111065D+01 0.045576 0.104942 Vib (V=0) 5 0.109644D+01 0.039984 0.092066 Vib (V=0) 6 0.109644D+01 0.039983 0.092065 Vib (V=0) 7 0.107834D+01 0.032754 0.075419 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.555692D+08 7.744834 17.833139 Rotational 0.252019D+05 4.401434 10.134676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.000037655 3 9 0.000100318 0.000000000 0.000000000 4 9 -0.000100318 0.000000000 0.000000000 5 9 0.000000000 -0.000032610 0.000018827 6 9 0.000000000 0.000032610 0.000018827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100318 RMS 0.000036804 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100318 RMS 0.000032558 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 --- 0.05070 0.05775 0.07166 0.15954 0.16809 Eigenvalues --- 0.19451 0.30784 0.32139 0.37472 0.40975 Eigenvalues --- 0.41869 0.44138 Angle between quadratic step and forces= 2.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96582 -0.00004 0.00000 -0.00013 -0.00013 2.96569 R2 3.01727 0.00010 0.00000 0.00030 0.00030 3.01757 R3 3.01727 0.00010 0.00000 0.00030 0.00030 3.01757 R4 2.96582 -0.00004 0.00000 -0.00013 -0.00013 2.96569 R5 2.96582 -0.00004 0.00000 -0.00013 -0.00013 2.96569 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 0.000100 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-3.756859D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5694 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5967 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5967 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.5694 -DE/DX = 0.0 ! ! R5 R(1,6) 1.5694 -DE/DX = 0.0 ! ! 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)\F5P1\ZDANOVSKAIA\29-Aug-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\PF5 (trig bipyr)\\0,1\P,0.,0.,0.0000001502\F,0.,-0.000000137,1.569 4453133\F,1.5966712485,0.,0.0000001502\F,-1.5966712485,0.,0.0000001502 \F,0.,1.3591794495,-0.7847223126\F,0.,-1.3591793125,-0.7847225499\\Ver sion=EM64L-G09RevD.01\State=1-A1'\HF=-840.6763714\RMSD=9.093e-10\RMSF= 3.680e-05\ZeroPoint=0.0167286\Thermal=0.0222008\Dipole=0.,0.,0.\Dipole Deriv=3.0979235,0.,0.,0.,2.5673051,0.,0.,0.,2.5674256,-0.459284,0.,0., 0.,-0.3394675,0.,0.,0.,-0.8197646,-0.8600557,0.,-0.00008,0.,-0.4141513 ,0.,0.0000343,0.,-0.4141837,-0.8600557,0.,0.00008,0.,-0.4141513,0.,-0. 0000343,0.,-0.4141837,-0.4592741,0.,0.,0.,-0.699729,0.2080297,0.,0.208 0144,-0.4595942,-0.4592741,0.,0.,0.,-0.6997289,-0.2080298,0.,-0.208014 5,-0.4595943\Polar=20.4850717,0.,19.8457271,0.,0.,19.845736\PG=D03H [O (P1),C3(F1.F1),3C2(F1)]\NImag=0\\0.73427414,0.,0.72223479,0.,0.,0.7221 8673,-0.06130731,0.,0.,0.10228536,0.,-0.06156764,0.00000002,0.,0.02318 763,0.,0.00000002,-0.33886281,0.,-0.00000003,0.39818646,-0.27517696,0. ,-0.00001118,-0.02772450,0.,0.02316046,0.36009851,0.,-0.06076245,0.,0. ,0.01536286,0.,0.,0.07381630,0.00000030,0.,-0.06076109,0.04678225,0.,- 0.02706981,0.00000131,0.,0.07381824,-0.27517696,0.,0.00001118,-0.02772 450,0.,-0.02316045,-0.00174442,0.,-0.00000077,0.36009851,0.,-0.0607624 5,0.,0.,0.01536286,0.,0.,0.00450180,0.,0.,0.07381630,-0.00000030,0.,-0 .06076109,-0.04678225,0.,-0.02706981,0.00000077,0.,0.00450140,-0.00000 131,0.,0.07381824,-0.06130688,0.,0.,0.00723547,0.,0.,-0.02772541,0.040 51436,-0.02339133,-0.02772541,-0.04051436,0.02339133,0.10228536,0.,-0. 26955509,0.12008055,0.,0.00382634,0.00008582,0.02005526,-0.01646045,0. 01837275,-0.02005525,-0.01646045,0.01837275,0.,0.30443678,0.,0.1200816 6,-0.13089613,0.,0.01102971,-0.00259121,-0.01157795,0.01837283,0.00475 516,0.01157795,0.01837283,0.00475516,0.,-0.16237924,0.11693731,-0.0613 0688,0.,0.,0.00723547,0.,0.,-0.02772541,-0.04051436,-0.02339134,-0.027 72541,0.04051436,0.02339134,0.00723547,0.,0.,0.10228536,0.,-0.26955505 ,-0.12008058,0.,0.00382634,-0.00008582,-0.02005526,-0.01646045,-0.0183 7276,0.02005525,-0.01646045,-0.01837276,0.,-0.00579999,-0.00547195,0., 0.30443673,0.,-0.12008168,-0.13089617,0.,-0.01102971,-0.00259121,-0.01 157796,-0.01837284,0.00475516,0.01157795,-0.01837284,0.00475516,0.,0.0 0547194,0.00703511,0.,0.16237927,0.11693737\\0.,0.,0.,0.,0.,0.00003765 ,-0.00010032,0.,0.,0.00010032,0.,0.,0.,0.00003261,-0.00001883,0.,-0.00 003261,-0.00001883\\\@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 46.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:34:42 2019.