Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254233/Gau-18936.inp" -scrdir="/scratch/webmo-13362/254233/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18937. 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 12-Apr-2018 ****************************************** -------------------------------------------- #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; --- F5P --- 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 1.72 B2 1.77098 B3 1.72 B4 1.72 B5 1.77098 A1 90. A2 120. A3 120. A4 90. D1 -90. D2 90. D3 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.72 estimate D2E/DX2 ! ! R2 R(1,3) 1.771 estimate D2E/DX2 ! ! R3 R(1,4) 1.72 estimate D2E/DX2 ! ! R4 R(1,5) 1.72 estimate D2E/DX2 ! ! R5 R(1,6) 1.771 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A10 L(3,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 120.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -120.0 estimate D2E/DX2 ! ! D6 D(3,1,5,4) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 120.0 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 1.719997 3 9 0 1.770978 0.000000 0.000000 4 9 0 0.000000 1.489561 -0.859999 5 9 0 0.000000 -1.489561 -0.859999 6 9 0 -1.770978 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.719997 0.000000 3 F 1.770978 2.468755 0.000000 4 F 1.719997 2.979122 2.468755 0.000000 5 F 1.719997 2.979122 2.468755 2.979122 0.000000 6 F 1.770978 2.468755 3.541956 2.468755 2.468755 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 1.719997 0.000000 3 9 0 0.000000 0.000000 1.770978 4 9 0 1.489561 -0.859999 0.000000 5 9 0 -1.489561 -0.859999 0.000000 6 9 0 0.000000 0.000000 -1.770978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9972529 2.4836933 2.4836933 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 364.7196825573 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. NBasis= 94 RedAO= T EigKep= 6.21D-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') (E') (E') (A1') (A2") (A1') (A1') (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (A2') (A1') (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (E") (E") (A1') (A1") (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A2") (A1') (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (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=12585126. 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 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -840.602304821 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0073 ********************************************************************** 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') (A1') (E') (E') (E") (E") (A2') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (A1') (E') (E') (E") (E") (A1") (A2") (E') (E') (E") (E") (E') (E') (A2") (E") (E") (A1') (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -77.43443 -24.77597 -24.77597 -24.77597 -24.73428 Alpha occ. eigenvalues -- -24.73428 -6.85504 -5.02094 -5.02094 -5.01823 Alpha occ. eigenvalues -- -1.26480 -1.23349 -1.23349 -1.19297 -1.18218 Alpha occ. eigenvalues -- -0.71841 -0.57969 -0.57969 -0.56493 -0.49273 Alpha occ. eigenvalues -- -0.49273 -0.48894 -0.48894 -0.47247 -0.46431 Alpha occ. eigenvalues -- -0.44924 -0.42865 -0.42865 -0.41716 -0.41716 Alpha virt. eigenvalues -- -0.14452 -0.01570 -0.01570 0.06448 0.21053 Alpha virt. eigenvalues -- 0.26747 0.26747 0.28099 0.47979 0.47979 Alpha virt. eigenvalues -- 0.64224 0.64224 0.75309 1.03961 1.08390 Alpha virt. eigenvalues -- 1.08390 1.09545 1.09545 1.13729 1.13760 Alpha virt. eigenvalues -- 1.15500 1.16278 1.16278 1.30761 1.30761 Alpha virt. eigenvalues -- 1.34903 1.34903 1.42467 1.46167 1.58522 Alpha virt. eigenvalues -- 1.58522 1.71617 1.75318 1.75405 1.75405 Alpha virt. eigenvalues -- 1.75832 1.75832 1.77970 1.78558 1.80473 Alpha virt. eigenvalues -- 1.80473 1.80667 1.80667 1.86939 1.86939 Alpha virt. eigenvalues -- 1.87521 1.88131 1.88131 1.91560 1.99726 Alpha virt. eigenvalues -- 1.99726 2.02579 2.02579 2.19282 2.28707 Alpha virt. eigenvalues -- 2.55864 2.55864 2.62571 3.60457 3.74644 Alpha virt. eigenvalues -- 3.89449 3.89449 4.36528 4.41759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.220630 0.249215 0.237942 0.249215 0.249215 0.237942 2 F 0.249215 9.077813 -0.016352 -0.002761 -0.002761 -0.016352 3 F 0.237942 -0.016352 9.155872 -0.016352 -0.016352 -0.000040 4 F 0.249215 -0.002761 -0.016352 9.077813 -0.002761 -0.016352 5 F 0.249215 -0.002761 -0.016352 -0.002761 9.077813 -0.016352 6 F 0.237942 -0.016352 -0.000040 -0.016352 -0.016352 9.155872 Mulliken charges: 1 1 P 1.555841 2 F -0.288802 3 F -0.344717 4 F -0.288802 5 F -0.288802 6 F -0.344717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.555841 2 F -0.288802 3 F -0.344717 4 F -0.288802 5 F -0.288802 6 F -0.344717 Electronic spatial extent (au): = 571.7424 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= -36.8081 YY= -36.8081 ZZ= -40.5708 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2542 YY= 1.2542 ZZ= -2.5085 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.4541 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.4541 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -151.5489 YYYY= -151.5489 ZZZZ= -215.3243 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.5163 XXZZ= -59.4012 YYZZ= -59.4012 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.647196825573D+02 E-N=-2.728080968866D+03 KE= 8.344805375851D+02 Symmetry A1 KE= 5.491901443376D+02 Symmetry A2 KE= 1.275490193992D+01 Symmetry B1 KE= 1.362473590003D+02 Symmetry B2 KE= 1.362881323073D+02 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 -0.082465159 3 9 -0.084600736 0.000000000 0.000000000 4 9 0.000000000 -0.071416922 0.041232579 5 9 0.000000000 0.071416922 0.041232579 6 9 0.084600736 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.084600736 RMS 0.043916636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084600736 RMS 0.038850928 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 --- 0.06535 0.08299 0.10521 0.12943 0.12943 Eigenvalues --- 0.18003 0.21753 0.28543 0.28543 0.33587 Eigenvalues --- 0.33587 0.33587 RFO step: Lambda=-8.67376714D-02 EMin= 6.53517511D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.06255432 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.94D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25032 -0.08247 0.00000 -0.12550 -0.12550 3.12482 R2 3.34666 -0.08460 0.00000 -0.14620 -0.14620 3.20046 R3 3.25032 -0.08247 0.00000 -0.12550 -0.12550 3.12482 R4 3.25032 -0.08247 0.00000 -0.12550 -0.12550 3.12482 R5 3.34666 -0.08460 0.00000 -0.14620 -0.14620 3.20046 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.084601 0.000450 NO RMS Force 0.038851 0.000300 NO Maximum Displacement 0.146200 0.001800 NO RMS Displacement 0.062554 0.001200 NO Predicted change in Energy=-4.174942D-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 1.653585 3 9 0 1.693612 0.000000 0.000000 4 9 0 0.000000 1.432047 -0.826793 5 9 0 0.000000 -1.432047 -0.826793 6 9 0 -1.693612 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.653585 0.000000 3 F 1.693612 2.366995 0.000000 4 F 1.653585 2.864094 2.366995 0.000000 5 F 1.653585 2.864094 2.366995 2.864094 0.000000 6 F 1.693612 2.366995 3.387225 2.366995 2.366995 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 1.653585 0.000000 3 9 0 0.000000 0.000000 1.693612 4 9 0 1.432047 -0.826793 0.000000 5 9 0 -1.432047 -0.826793 0.000000 6 9 0 0.000000 0.000000 -1.693612 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2428410 2.7038722 2.7038722 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 380.1743980202 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. NBasis= 94 RedAO= T EigKep= 5.69D-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-13362/254233/Gau-18937.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=12585126. 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) = -840.650052709 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0069 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 -0.056053792 3 9 -0.058439427 0.000000000 0.000000000 4 9 0.000000000 -0.048544008 0.028026896 5 9 0.000000000 0.048544008 0.028026896 6 9 0.058439427 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.058439427 RMS 0.030052192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058439427 RMS 0.026585724 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.77D-02 DEPred=-4.17D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06535 0.08299 0.10521 0.12943 0.12943 Eigenvalues --- 0.18003 0.19334 0.21753 0.28543 0.31077 Eigenvalues --- 0.33587 0.33587 RFO step: Lambda=-2.91491518D-06 EMin= 6.53517511D-02 Quartic linear search produced a step of 1.28870. Iteration 1 RMS(Cart)= 0.08056440 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.33D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12482 -0.05605 -0.16173 -0.00112 -0.16285 2.96197 R2 3.20046 -0.05844 -0.18841 0.00170 -0.18671 3.01375 R3 3.12482 -0.05605 -0.16173 -0.00112 -0.16285 2.96197 R4 3.12482 -0.05605 -0.16173 -0.00112 -0.16285 2.96197 R5 3.20046 -0.05844 -0.18841 0.00170 -0.18671 3.01375 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.058439 0.000450 NO RMS Force 0.026586 0.000300 NO Maximum Displacement 0.186709 0.001800 NO RMS Displacement 0.080564 0.001200 NO Predicted change in Energy=-3.459747D-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 1.567407 3 9 0 1.594810 0.000000 0.000000 4 9 0 0.000000 1.357414 -0.783703 5 9 0 0.000000 -1.357414 -0.783703 6 9 0 -1.594810 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.567407 0.000000 3 F 1.594810 2.236109 0.000000 4 F 1.567407 2.714829 2.236109 0.000000 5 F 1.567407 2.714829 2.236109 2.714829 0.000000 6 F 1.594810 2.236109 3.189620 2.236109 2.236109 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 1.567407 0.000000 3 9 0 0.000000 0.000000 1.594810 4 9 0 1.357414 -0.783703 0.000000 5 9 0 -1.357414 -0.783703 0.000000 6 9 0 0.000000 0.000000 -1.594810 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6092361 3.0325099 3.0325099 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 402.1391258585 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. NBasis= 94 RedAO= T EigKep= 5.08D-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-13362/254233/Gau-18937.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=12585126. 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) = -840.676355780 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0058 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 0.001679935 3 9 0.001649344 0.000000000 0.000000000 4 9 0.000000000 0.001454867 -0.000839968 5 9 0.000000000 -0.001454867 -0.000839968 6 9 -0.001649344 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679935 RMS 0.000878990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001679935 RMS 0.000777600 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.63D-02 DEPred=-3.46D-02 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 8.4853D-01 1.1591D+00 Trust test= 7.60D-01 RLast= 3.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06535 0.08299 0.10521 0.12943 0.12943 Eigenvalues --- 0.18003 0.21753 0.28543 0.30082 0.33587 Eigenvalues --- 0.33587 0.34617 RFO step: Lambda=-7.08152452D-08 EMin= 6.53517511D-02 Quartic linear search produced a step of -0.02194. Iteration 1 RMS(Cart)= 0.00176556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.34D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96197 0.00168 0.00357 0.00018 0.00375 2.96572 R2 3.01375 0.00165 0.00410 -0.00026 0.00384 3.01759 R3 2.96197 0.00168 0.00357 0.00018 0.00375 2.96572 R4 2.96197 0.00168 0.00357 0.00018 0.00375 2.96572 R5 3.01375 0.00165 0.00410 -0.00026 0.00384 3.01759 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.001680 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.003837 0.001800 NO RMS Displacement 0.001766 0.001200 NO Predicted change in Energy=-1.934648D-05 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 1.569393 3 9 0 1.596841 0.000000 0.000000 4 9 0 0.000000 1.359134 -0.784696 5 9 0 0.000000 -1.359134 -0.784696 6 9 0 -1.596841 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.569393 0.000000 3 F 1.596841 2.238949 0.000000 4 F 1.569393 2.718268 2.238949 0.000000 5 F 1.569393 2.718268 2.238949 2.718268 0.000000 6 F 1.596841 2.238949 3.193681 2.238949 2.238949 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 1.569393 0.000000 3 9 0 0.000000 0.000000 1.596841 4 9 0 1.359134 -0.784696 0.000000 5 9 0 -1.359134 -0.784696 0.000000 6 9 0 0.000000 0.000000 -1.596841 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6001080 3.0248184 3.0248184 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 401.6292699618 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. 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-13362/254233/Gau-18937.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) Keep R1 ints in memory in symmetry-blocked form, NReq=12585126. 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) = -840.676371429 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0059 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 -0.000012792 3 9 -0.000008531 0.000000000 0.000000000 4 9 0.000000000 -0.000011078 0.000006396 5 9 0.000000000 0.000011078 0.000006396 6 9 0.000008531 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012792 RMS 0.000005946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012792 RMS 0.000005260 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.56D-05 DEPred=-1.93D-05 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 8.47D-03 DXNew= 1.4270D+00 2.5402D-02 Trust test= 8.09D-01 RLast= 8.47D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.06535 0.08299 0.10521 0.12943 0.12943 Eigenvalues --- 0.18003 0.21753 0.28543 0.30493 0.33587 Eigenvalues --- 0.33587 0.44389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99341 0.00659 Iteration 1 RMS(Cart)= 0.00001196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.76D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96572 -0.00001 -0.00002 -0.00001 -0.00003 2.96569 R2 3.01759 -0.00001 -0.00003 0.00001 -0.00002 3.01757 R3 2.96572 -0.00001 -0.00002 -0.00001 -0.00003 2.96569 R4 2.96572 -0.00001 -0.00002 -0.00001 -0.00003 2.96569 R5 3.01759 -0.00001 -0.00003 0.00001 -0.00002 3.01757 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.223356D-10 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) 1.5968 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5694 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5694 -DE/DX = 0.0 ! ! R5 R(1,6) 1.5968 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 120.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A10 L(3,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 180.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 120.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -120.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 120.0 -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 1.569393 3 9 0 1.596841 0.000000 0.000000 4 9 0 0.000000 1.359134 -0.784696 5 9 0 0.000000 -1.359134 -0.784696 6 9 0 -1.596841 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.569393 0.000000 3 F 1.596841 2.238949 0.000000 4 F 1.569393 2.718268 2.238949 0.000000 5 F 1.569393 2.718268 2.238949 2.718268 0.000000 6 F 1.596841 2.238949 3.193681 2.238949 2.238949 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 1.569393 0.000000 3 9 0 0.000000 0.000000 1.596841 4 9 0 1.359134 -0.784696 0.000000 5 9 0 -1.359134 -0.784696 0.000000 6 9 0 0.000000 0.000000 -1.596841 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6001080 3.0248184 3.0248184 ********************************************************************** 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 -- -77.39371 -24.76826 -24.76826 -24.76825 -24.72489 Alpha occ. eigenvalues -- -24.72489 -6.82236 -4.98804 -4.98804 -4.98524 Alpha occ. eigenvalues -- -1.32541 -1.26550 -1.26550 -1.22972 -1.20046 Alpha occ. eigenvalues -- -0.71245 -0.60726 -0.60726 -0.59310 -0.52781 Alpha occ. eigenvalues -- -0.52781 -0.51180 -0.51180 -0.48986 -0.47313 Alpha occ. eigenvalues -- -0.45486 -0.43681 -0.43681 -0.41451 -0.41451 Alpha virt. eigenvalues -- 0.00027 0.07966 0.07966 0.19031 0.21968 Alpha virt. eigenvalues -- 0.28400 0.28400 0.32690 0.54206 0.54206 Alpha virt. eigenvalues -- 0.77357 0.77357 0.91166 1.07024 1.07024 Alpha virt. eigenvalues -- 1.11000 1.11000 1.11649 1.14511 1.14511 Alpha virt. eigenvalues -- 1.14853 1.16063 1.17243 1.33769 1.33769 Alpha virt. eigenvalues -- 1.38440 1.38440 1.40051 1.47950 1.54591 Alpha virt. eigenvalues -- 1.54591 1.69090 1.69734 1.69734 1.73397 Alpha virt. eigenvalues -- 1.74493 1.74493 1.76202 1.80625 1.80625 Alpha virt. eigenvalues -- 1.82346 1.82346 1.82773 1.97079 1.99612 Alpha virt. eigenvalues -- 1.99612 2.00039 2.03954 2.03954 2.13275 Alpha virt. eigenvalues -- 2.13275 2.18401 2.18401 2.58413 2.64869 Alpha virt. eigenvalues -- 2.89955 2.89955 2.94996 3.64124 3.92459 Alpha virt. eigenvalues -- 4.11477 4.11477 4.61573 4.75937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 11.980491 0.317296 0.307629 0.317296 0.317296 0.307629 2 F 0.317296 9.030590 -0.034916 -0.004592 -0.004592 -0.034916 3 F 0.307629 -0.034916 9.120412 -0.034916 -0.034916 -0.000419 4 F 0.317296 -0.004592 -0.034916 9.030590 -0.004592 -0.034916 5 F 0.317296 -0.004592 -0.034916 -0.004592 9.030590 -0.034916 6 F 0.307629 -0.034916 -0.000419 -0.034916 -0.034916 9.120412 Mulliken charges: 1 1 P 1.452363 2 F -0.268871 3 F -0.322875 4 F -0.268871 5 F -0.268871 6 F -0.322875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.452363 2 F -0.268871 3 F -0.322875 4 F -0.268871 5 F -0.268871 6 F -0.322875 Electronic spatial extent (au): = 483.9869 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= -35.9295 YY= -35.9295 ZZ= -39.2444 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1050 YY= 1.1050 ZZ= -2.2099 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.2493 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.2493 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.1818 YYYY= -129.1818 ZZZZ= -178.4661 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.0606 XXZZ= -49.6389 YYZZ= -49.6389 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.016292699618D+02 E-N=-2.802758741786D+03 KE= 8.357768244633D+02 Symmetry A1 KE= 5.499004564008D+02 Symmetry A2 KE= 1.273250111069D+01 Symmetry B1 KE= 1.365133782928D+02 Symmetry B2 KE= 1.366304886590D+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=1.5693928 B2=1.59684054 B3=1.5693928 B4=1.5693928 B5=1.59684054 A1=90. A2=120. A3=120. A4=90. D1=-90. D2=90. D3=180. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\F5P1\BESSELMAN\12-Apr-2018\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\F5P\\0,1\P,0.,0.,0.\F, 0.,0.,1.5693927955\F,1.5968405414,0.,0.\F,0.,1.3591340294,-0.784696397 7\F,0.,-1.3591340294,-0.7846963977\F,-1.5968405414,0.,0.\\Version=EM64 L-G09RevD.01\State=1-A1'\HF=-840.6763714\RMSD=7.753e-09\RMSF=5.946e-06 \Dipole=0.,0.,0.\Quadrupole=-1.6430168,0.8215084,0.8215084,0.,0.,0.\PG =D03H [O(P1),C3(F1.F1),3C2(F1)]\\@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 0 minutes 14.6 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 20:17:23 2018. 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-13362/254233/Gau-18937.chk" --- F5P --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.,0. F,0,0.,0.,1.5693927955 F,0,1.5968405414,0.,0. F,0,0.,1.3591340294,-0.7846963977 F,0,0.,-1.3591340294,-0.7846963977 F,0,-1.5968405414,0.,0. 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) 1.5968 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5694 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5694 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.5968 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 90.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 90.0 calculate D2E/DX2 analytically ! ! A10 L(3,1,6,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(3,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 120.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -120.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 120.0 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 1.569393 3 9 0 1.596841 0.000000 0.000000 4 9 0 0.000000 1.359134 -0.784696 5 9 0 0.000000 -1.359134 -0.784696 6 9 0 -1.596841 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 F 1.569393 0.000000 3 F 1.596841 2.238949 0.000000 4 F 1.569393 2.718268 2.238949 0.000000 5 F 1.569393 2.718268 2.238949 2.718268 0.000000 6 F 1.596841 2.238949 3.193681 2.238949 2.238949 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 1.569393 0.000000 3 9 0 0.000000 0.000000 1.596841 4 9 0 1.359134 -0.784696 0.000000 5 9 0 -1.359134 -0.784696 0.000000 6 9 0 0.000000 0.000000 -1.596841 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6001080 3.0248184 3.0248184 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 401.6292699618 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. 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-13362/254233/Gau-18937.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=12585126. 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) = -840.676371429 A.U. after 1 cycles NFock= 1 Conv=0.53D-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 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= 3.85D-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 5.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 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 -- -77.39371 -24.76826 -24.76826 -24.76825 -24.72489 Alpha occ. eigenvalues -- -24.72489 -6.82236 -4.98804 -4.98804 -4.98524 Alpha occ. eigenvalues -- -1.32541 -1.26550 -1.26550 -1.22972 -1.20046 Alpha occ. eigenvalues -- -0.71245 -0.60726 -0.60726 -0.59310 -0.52781 Alpha occ. eigenvalues -- -0.52781 -0.51180 -0.51180 -0.48986 -0.47313 Alpha occ. eigenvalues -- -0.45486 -0.43681 -0.43681 -0.41451 -0.41451 Alpha virt. eigenvalues -- 0.00027 0.07966 0.07966 0.19031 0.21968 Alpha virt. eigenvalues -- 0.28400 0.28400 0.32690 0.54206 0.54206 Alpha virt. eigenvalues -- 0.77357 0.77357 0.91166 1.07024 1.07024 Alpha virt. eigenvalues -- 1.11000 1.11000 1.11649 1.14511 1.14511 Alpha virt. eigenvalues -- 1.14853 1.16063 1.17243 1.33769 1.33769 Alpha virt. eigenvalues -- 1.38440 1.38440 1.40051 1.47950 1.54591 Alpha virt. eigenvalues -- 1.54591 1.69090 1.69734 1.69734 1.73397 Alpha virt. eigenvalues -- 1.74493 1.74493 1.76202 1.80625 1.80625 Alpha virt. eigenvalues -- 1.82346 1.82346 1.82773 1.97079 1.99612 Alpha virt. eigenvalues -- 1.99612 2.00039 2.03954 2.03954 2.13275 Alpha virt. eigenvalues -- 2.13275 2.18401 2.18401 2.58413 2.64869 Alpha virt. eigenvalues -- 2.89955 2.89955 2.94996 3.64124 3.92459 Alpha virt. eigenvalues -- 4.11477 4.11477 4.61573 4.75937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 11.980491 0.317296 0.307629 0.317296 0.317296 0.307629 2 F 0.317296 9.030590 -0.034916 -0.004592 -0.004592 -0.034916 3 F 0.307629 -0.034916 9.120412 -0.034916 -0.034916 -0.000419 4 F 0.317296 -0.004592 -0.034916 9.030590 -0.004592 -0.034916 5 F 0.317296 -0.004592 -0.034916 -0.004592 9.030590 -0.034916 6 F 0.307629 -0.034916 -0.000419 -0.034916 -0.034916 9.120412 Mulliken charges: 1 1 P 1.452363 2 F -0.268871 3 F -0.322875 4 F -0.268871 5 F -0.268871 6 F -0.322875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.452363 2 F -0.268871 3 F -0.322875 4 F -0.268871 5 F -0.268871 6 F -0.322875 APT charges: 1 1 P 2.744189 2 F -0.539494 3 F -0.562800 4 F -0.539521 5 F -0.539521 6 F -0.562800 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.744189 2 F -0.539494 3 F -0.562800 4 F -0.539521 5 F -0.539521 6 F -0.562800 Electronic spatial extent (au): = 483.9869 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= -35.9295 YY= -35.9295 ZZ= -39.2444 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1050 YY= 1.1050 ZZ= -2.2099 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.2493 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.2493 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.1818 YYYY= -129.1818 ZZZZ= -178.4661 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.0606 XXZZ= -49.6389 YYZZ= -49.6389 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.016292699618D+02 E-N=-2.802758741469D+03 KE= 8.357768241434D+02 Symmetry A1 KE= 5.499004562949D+02 Symmetry A2 KE= 1.273250107004D+01 Symmetry B1 KE= 1.365133781994D+02 Symmetry B2 KE= 1.366304885791D+02 Exact polarizability: 19.845 0.000 19.845 0.000 0.000 20.488 Approx polarizability: 27.327 0.000 27.327 0.000 0.000 27.569 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0260 -0.0111 -0.0103 14.6707 14.6996 18.6019 Low frequencies --- 173.6799 173.6816 477.8897 Diagonal vibrational polarizability: 10.4554949 10.4572361 14.1697316 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 -- 173.6799 173.6816 477.8891 Red. masses -- 19.0271 19.0271 18.9984 Frc consts -- 0.3382 0.3382 2.5564 IR Inten -- 0.0352 0.0352 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 0.10 0.33 0.00 -0.33 -0.48 0.00 0.00 0.00 0.54 5 9 0.10 -0.33 0.00 0.33 -0.48 0.00 0.00 0.00 -0.54 6 9 -0.39 0.00 0.00 0.00 0.39 0.00 -0.46 0.00 0.00 4 5 6 E" E' E' Frequencies -- 477.8916 503.7316 503.7345 Red. masses -- 18.9984 20.6748 20.6749 Frc consts -- 2.5564 3.0909 3.0910 IR Inten -- 0.0000 37.9617 37.9732 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 0.00 -0.31 -0.29 0.32 0.00 -0.32 -0.08 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 -0.46 0.00 0.46 0.00 0.00 0.00 -0.46 0.00 7 8 9 A2" A1' A1' Frequencies -- 543.3340 668.4146 783.4692 Red. masses -- 20.3734 18.9984 18.9984 Frc consts -- 3.5436 5.0010 6.8709 IR Inten -- 47.2335 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 -0.33 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 -0.44 -0.29 0.17 0.00 0.41 -0.24 0.00 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 0.39 0.00 0.00 -0.58 0.00 0.00 -0.41 10 11 12 A2" E' E' Frequencies -- 995.4769 1020.5749 1020.5956 Red. masses -- 24.4847 24.0172 24.0173 Frc consts -- 14.2957 14.7388 14.7395 IR Inten -- 363.2297 247.6521 247.6413 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 -0.02 0.25 -0.19 0.00 -0.48 0.25 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 -0.52 0.00 -0.02 0.00 -0.02 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 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 -- 501.301961 596.644477 596.644477 X 0.000000 -0.560629 0.828067 Y 0.000000 0.828067 0.560629 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) 0.17278 0.14517 0.14517 Rotational constants (GHZ): 3.60011 3.02482 3.02482 Zero-point vibrational energy 43917.7 (Joules/Mol) 10.49659 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 249.89 249.89 687.57 687.58 724.76 (Kelvin) 724.76 781.74 961.70 1127.24 1432.27 1468.38 1468.41 Zero-point correction= 0.016727 (Hartree/Particle) Thermal correction to Energy= 0.022200 Thermal correction to Enthalpy= 0.023144 Thermal correction to Gibbs Free Energy= -0.011274 Sum of electronic and zero-point Energies= -840.659644 Sum of electronic and thermal Energies= -840.654172 Sum of electronic and thermal Enthalpies= -840.653227 Sum of electronic and thermal Free Energies= -840.687646 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.931 18.609 72.439 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.406 Rotational 0.889 2.981 23.121 Vibrational 12.153 12.648 8.912 Vibration 1 0.627 1.875 2.395 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 0.153387D+06 5.185788 11.940718 Total V=0 0.758289D+13 12.879834 29.656915 Vib (Bot) 0.109520D-06 -6.960507 -16.027159 Vib (Bot) 1 0.115892D+01 0.064055 0.147491 Vib (Bot) 2 0.115891D+01 0.064050 0.147481 Vib (Bot) 3 0.350602D+00 -0.455185 -1.048102 Vib (Bot) 4 0.350600D+00 -0.455188 -1.048110 Vib (Bot) 5 0.325189D+00 -0.487864 -1.123349 Vib (Bot) 6 0.325186D+00 -0.487868 -1.123357 Vib (Bot) 7 0.290677D+00 -0.536589 -1.235541 Vib (V=0) 0.541427D+01 0.733540 1.689038 Vib (V=0) 1 0.176218D+01 0.246051 0.566553 Vib (V=0) 2 0.176217D+01 0.246048 0.566547 Vib (V=0) 3 0.111067D+01 0.045586 0.104967 Vib (V=0) 4 0.111067D+01 0.045586 0.104965 Vib (V=0) 5 0.109645D+01 0.039987 0.092074 Vib (V=0) 6 0.109644D+01 0.039987 0.092073 Vib (V=0) 7 0.107835D+01 0.032761 0.075436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.555692D+08 7.744834 17.833139 Rotational 0.252035D+05 4.401460 10.134737 ***** 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 -0.000012790 3 9 -0.000008520 0.000000000 0.000000000 4 9 0.000000000 -0.000011076 0.000006395 5 9 0.000000000 0.000011076 0.000006395 6 9 0.000008520 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012790 RMS 0.000005944 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012790 RMS 0.000005258 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 --- 0.03261 0.03354 0.09416 0.13991 0.18123 Eigenvalues --- 0.29025 0.32122 0.35340 0.38137 0.42398 Eigenvalues --- 0.42399 0.44132 Angle between quadratic step and forces= 2.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.07D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96572 -0.00001 0.00000 -0.00003 -0.00003 2.96569 R2 3.01759 -0.00001 0.00000 -0.00002 -0.00002 3.01757 R3 2.96572 -0.00001 0.00000 -0.00003 -0.00003 2.96569 R4 2.96572 -0.00001 0.00000 -0.00003 -0.00003 2.96569 R5 3.01759 -0.00001 0.00000 -0.00002 -0.00002 3.01757 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.242979D-10 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) 1.5968 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5694 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5694 -DE/DX = 0.0 ! ! R5 R(1,6) 1.5968 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 90.0 -DE/DX = 0.0 ! ! A5 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 120.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 90.0 -DE/DX = 0.0 ! ! A10 L(3,1,6,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 180.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 120.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -120.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\F5P1\BESSELMAN\12-Apr-2018\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\F5P\\0,1\P,0.,0.,0.\F,0.,0.,1.5693927955\F,1.5968405414,0.,0.\F,0.,1 .3591340294,-0.7846963977\F,0.,-1.3591340294,-0.7846963977\F,-1.596840 5414,0.,0.\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-840.6763714\RMSD= 5.330e-10\RMSF=5.944e-06\ZeroPoint=0.0167274\Thermal=0.0221997\Dipole= 0.,0.,0.\DipoleDeriv=3.0979861,0.,0.,0.,2.5672296,0.,0.,0.,2.5673502,- 0.4593109,0.,0.,0.,-0.3394328,0.,0.,0.,-0.8197371,-0.8600466,0.,-0.000 08,0.,-0.4141603,0.,0.0000342,0.,-0.4141928,-0.4593009,0.,0.,0.,-0.699 6996,0.2080328,0.,0.2080175,-0.4595613,-0.4593009,0.,0.,0.,-0.6996996, -0.2080328,0.,-0.2080175,-0.4595613,-0.8600466,0.,0.00008,0.,-0.414160 3,0.,-0.0000342,0.,-0.4141928\Polar=20.4884337,0.,19.8454199,0.,0.,19. 8454276\PG=D03H [O(P1),C3(F1.F1),3C2(F1)]\NImag=0\\0.73359208,0.,0.722 43902,0.,0.,0.72239098,-0.06129504,0.,0.,0.10226515,0.,-0.06155659,0., 0.,0.02318254,0.,0.,-0.33898620,0.,0.,0.39828261,-0.27485433,0.,-0.000 01117,-0.02772148,0.,0.02315352,0.35977014,0.,-0.06078032,0.,0.,0.0153 5932,0.,0.,0.07382207,0.00000030,0.,-0.06077896,0.04677002,0.,-0.02705 670,0.00000131,0.,0.07382400,-0.06129462,0.,0.,0.00723643,0.,0.,-0.027 72239,0.04050377,-0.02338522,0.10226515,0.,-0.26964485,0.12013877,0.,0 .00382690,0.00008427,0.02004926,-0.01645150,0.01836555,0.,0.30450759,0 .,0.12013988,-0.13091871,0.,0.01103134,-0.00259070,-0.01157449,0.01836 563,0.00475579,0.,-0.16242310,0.11695755,-0.06129462,0.,0.,0.00723643, 0.,0.,-0.02772239,-0.04050377,-0.02338522,0.00723643,0.,0.,0.10226515, 0.,-0.26964485,-0.12013877,0.,0.00382690,-0.00008427,-0.02004926,-0.01 645150,-0.01836555,0.,-0.00579951,-0.00547354,0.,0.30450759,0.,-0.1201 3988,-0.13091871,0.,-0.01103134,-0.00259070,-0.01157449,-0.01836563,0. 00475579,0.,0.00547354,0.00703570,0.,0.16242310,0.11695755,-0.27485433 ,0.,0.00001117,-0.02772149,0.,-0.02315351,-0.00174773,0.,-0.00000077,- 0.02772239,-0.02004925,0.01157448,-0.02772239,0.02004925,0.01157448,0. 35977014,0.,-0.06078032,0.,0.,0.01535932,0.,0.,0.00449955,0.,-0.040503 77,-0.01645150,0.01836563,0.04050377,-0.01645150,-0.01836563,0.,0.0738 2207,-0.00000030,0.,-0.06077896,-0.04677002,0.,-0.02705670,0.00000077, 0.,0.00449915,0.02338522,0.01836555,0.00475578,0.02338522,-0.01836555, 0.00475578,-0.00000131,0.,0.07382400\\0.,0.,0.,0.,0.,0.00001279,0.0000 0852,0.,0.,0.,0.00001108,-0.00000639,0.,-0.00001108,-0.00000639,-0.000 00852,0.,0.\\\@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 17.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 20:17:40 2018.